Running as unit: rb-build-amd64_29-26421.service ==================================================================================== Mon Nov 25 08:06:56 UTC 2024 - running /srv/jenkins/bin/reproducible_build.sh (for job reproducible_builder_amd64_29) on jenkins, called using "ionos1-amd64 ionos15-amd64" as arguments. Mon Nov 25 08:06:56 UTC 2024 - actually running "reproducible_build.sh" (md5sum 68e686e434c9ab7bc3ec047d8b309cbc) as "/tmp/jenkins-script-2kRzEqSD" $ git clone https://salsa.debian.org/qa/jenkins.debian.net.git ; more CONTRIBUTING Mon Nov 25 08:06:56 UTC 2024 - checking /var/lib/jenkins/offline_nodes if ionos1-amd64.debian.net is marked as down. Mon Nov 25 08:06:56 UTC 2024 - checking via ssh if ionos1-amd64.debian.net is up. removed '/tmp/read-only-fs-test-cTQyMw' Mon Nov 25 08:06:57 UTC 2024 - checking /var/lib/jenkins/offline_nodes if ionos15-amd64.debian.net is marked as down. Mon Nov 25 08:06:57 UTC 2024 - checking via ssh if ionos15-amd64.debian.net is up. removed '/tmp/read-only-fs-test-cffI92' ok, let's check if openbabel is building anywhere yet… ok, openbabel is not building anywhere… UPDATE 1 ============================================================================= Initialising reproducibly build of openbabel in unstable on amd64 on jenkins now. 1st build will be done on ionos1-amd64.debian.net. 2nd build will be done on ionos15-amd64.debian.net. ============================================================================= Mon Nov 25 08:07:18 UTC 2024 I: starting to build openbabel/unstable/amd64 on jenkins on '2024-11-25 08:06' Mon Nov 25 08:07:18 UTC 2024 I: The jenkins build log is/was available at https://jenkins.debian.net/userContent/reproducible/debian/build_service/amd64_29/26421/console.log 1732522038 amd64 unstable openbabel Mon Nov 25 08:07:18 UTC 2024 I: Downloading source for unstable/openbabel=3.1.1+dfsg-11 --2024-11-25 08:07:19-- http://deb.debian.org/debian/pool/main/o/openbabel/openbabel_3.1.1%2bdfsg-11.dsc Connecting to 46.16.76.132:3128... connected. Proxy request sent, awaiting response... 200 OK Length: 2814 (2.7K) [text/prs.lines.tag] Saving to: ‘openbabel_3.1.1+dfsg-11.dsc’ 0K .. 100% 154M=0s 2024-11-25 08:07:19 (154 MB/s) - ‘openbabel_3.1.1+dfsg-11.dsc’ saved [2814/2814] --2024-11-25 08:07:19-- http://deb.debian.org/debian/pool/main/o/openbabel/openbabel_3.1.1%2bdfsg-11.dsc Connecting to 46.16.76.132:3128... connected. Proxy request sent, awaiting response... 200 OK Length: 2814 (2.7K) [text/prs.lines.tag] Saving to: ‘openbabel_3.1.1+dfsg-11.dsc’ 0K .. 100% 154M=0s 2024-11-25 08:07:19 (154 MB/s) - ‘openbabel_3.1.1+dfsg-11.dsc’ saved [2814/2814] Mon Nov 25 08:07:19 UTC 2024 I: openbabel_3.1.1+dfsg-11.dsc -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA512 Format: 3.0 (quilt) Source: openbabel Binary: openbabel, openbabel-gui, libopenbabel-dev, libopenbabel7, libopenbabel-doc, python3-openbabel, libchemistry-openbabel-perl Architecture: any all Version: 3.1.1+dfsg-11 Maintainer: Debichem Team Uploaders: Michael Banck , Daniel Leidert , Andrius Merkys Homepage: https://openbabel.org Standards-Version: 4.6.1 Vcs-Browser: https://salsa.debian.org/debichem-team/openbabel Vcs-Git: https://salsa.debian.org/debichem-team/openbabel.git Testsuite: autopkgtest Build-Depends: cmake, debhelper-compat (= 13), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.2-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev Package-List: libchemistry-openbabel-perl deb perl optional arch=any libopenbabel-dev deb libdevel optional arch=any libopenbabel-doc deb doc optional arch=all libopenbabel7 deb libs optional arch=any openbabel deb science optional arch=any openbabel-gui deb science optional arch=any python3-openbabel deb python optional arch=any Checksums-Sha1: 8a6eb17ec0588960858168bfda277c1d26d7ae86 21766236 openbabel_3.1.1+dfsg.orig.tar.xz 687d11c3e9c59c1e6966b1c14ce496c590c5f3be 21600 openbabel_3.1.1+dfsg-11.debian.tar.xz Checksums-Sha256: 4c35e6857529d0bc51f5b2b97aeec291d4124773786f4f4409466bef691353d4 21766236 openbabel_3.1.1+dfsg.orig.tar.xz a98f58b856b83a8761e50f36e0936d9d58517c6c8106e4d30dab85e9f20eda7a 21600 openbabel_3.1.1+dfsg-11.debian.tar.xz Files: 6b10fe4658b504217b8b9b92df42a6f5 21766236 openbabel_3.1.1+dfsg.orig.tar.xz ed55a851f455d1252169418e4c7e7aaf 21600 openbabel_3.1.1+dfsg-11.debian.tar.xz -----BEGIN PGP SIGNATURE----- iQJGBAEBCgAwFiEEdyKS9veshfrgQdQe5fQ/nCc08ocFAmbX/LESHG1lcmt5c0Bk ZWJpYW4ub3JnAAoJEOX0P5wnNPKHBWEP+QFuq9eDmRrluGvZ9TPgv0SEt2peDcOp OqyffwTYzN4pUtFU5ZUgj2Mp0P31K9uXGRGRNVFtOGZJRajRQqtLnh4e1lL6YQ5c LHApPmEnMd7eKOe1o0sYFXCWesGbpOrClGoBZkunKu91jHihX+pXrPZL/oJA4A/0 WqobTp2fsLKz93uJ1XfyJhH1yJmQoQM0cckkNQBOLdFzkf13e73rUvCesqJMbMF1 0Ji8pDXmZZhhWkPdKhwiXlDCOhtPhTWoEET6Ei/BaZ1WKoXlCEmHv9FW83SE/Htz BbnWfxEvz2rYPeYSrFm3s+QuseZLfhr3U+N3IyIWkZ5GySGthoX+KQna4ZAiGHRt WMP4tR6dg/sufW3B14waCjAK0Ji8YhvDzTr+c2EguEENNK7mJ+GTe25LFW43QolR 4uSAnh4KUUiWiaZ6Y9rtDBCO96bWP8AYHnPHccYj8b+INkb0Mi6oWTYvhO7nl/EA 3ETzYL1poaECfTeI+fiLE5xjXWOiDZl7AqTIPhugbraUxP6FTI2cn4TdRGc0gtrE R6bayNk8sR20xrS0qKbYE6sXWIcF/h+rGt9z8Ll/PI0oHy0PD8wffSb/lHV3PR4Y j952u7lxVlApAtKcBQG2i23ELfTqqFVhIJGJRPcYN0/ucAxrfuzrH9rNteeoj/Xs 57mU04qpCTRx =PSkM -----END PGP SIGNATURE----- Mon Nov 25 08:07:19 UTC 2024 I: Checking whether the package is not for us Mon Nov 25 08:07:19 UTC 2024 I: Starting 1st build on remote node ionos1-amd64.debian.net. Mon Nov 25 08:07:19 UTC 2024 I: Preparing to do remote build '1' on ionos1-amd64.debian.net. Mon Nov 25 08:07:19 UTC 2024 - checking /var/lib/jenkins/offline_nodes if ionos1-amd64.debian.net is marked as down. Mon Nov 25 08:07:19 UTC 2024 - checking via ssh if ionos1-amd64.debian.net is up. removed '/tmp/read-only-fs-test-wDmzOO' ==================================================================================== Mon Nov 25 08:07:20 UTC 2024 - running /srv/jenkins/bin/reproducible_build.sh (for job /srv/jenkins/bin/reproducible_build.sh) on ionos1-amd64, called using "1 openbabel unstable /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd 3.1.1+dfsg-11" as arguments. Mon Nov 25 08:07:20 UTC 2024 - actually running "reproducible_build.sh" (md5sum 68e686e434c9ab7bc3ec047d8b309cbc) as "/tmp/jenkins-script-31pSqJWN" $ git clone https://salsa.debian.org/qa/jenkins.debian.net.git ; more CONTRIBUTING Mon Nov 25 08:07:20 UTC 2024 I: Downloading source for unstable/openbabel=3.1.1+dfsg-11 Reading package lists... NOTICE: 'openbabel' packaging is maintained in the 'Git' version control system at: https://salsa.debian.org/debichem-team/openbabel.git Please use: git clone https://salsa.debian.org/debichem-team/openbabel.git to retrieve the latest (possibly unreleased) updates to the package. Need to get 21.8 MB of source archives. Get:1 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (dsc) [2814 B] Get:2 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (tar) [21.8 MB] Get:3 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (diff) [21.6 kB] Fetched 21.8 MB in 0s (65.7 MB/s) Download complete and in download only mode Reading package lists... NOTICE: 'openbabel' packaging is maintained in the 'Git' version control system at: https://salsa.debian.org/debichem-team/openbabel.git Please use: git clone https://salsa.debian.org/debichem-team/openbabel.git to retrieve the latest (possibly unreleased) updates to the package. Need to get 21.8 MB of source archives. Get:1 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (dsc) [2814 B] Get:2 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (tar) [21.8 MB] Get:3 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (diff) [21.6 kB] Fetched 21.8 MB in 0s (65.7 MB/s) Download complete and in download only mode ============================================================================= Building openbabel in unstable on amd64 on ionos1-amd64 now. Date: Mon Nov 25 08:07:21 UTC 2024 Date UTC: Mon Nov 25 08:07:21 UTC 2024 ============================================================================= W: /root/.pbuilderrc does not exist I: Logging to b1/build.log I: pbuilder: network access will be disabled during build I: Current time: Sun Nov 24 20:07:22 -12 2024 I: pbuilder-time-stamp: 1732522042 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: Copying source file I: copying [openbabel_3.1.1+dfsg-11.dsc] I: copying [./openbabel_3.1.1+dfsg.orig.tar.xz] I: copying [./openbabel_3.1.1+dfsg-11.debian.tar.xz] I: Extracting source gpgv: Signature made Wed Sep 4 06:22:41 2024 gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 gpgv: issuer "merkys@debian.org" gpgv: Can't check signature: No public key dpkg-source: warning: cannot verify inline signature for ./openbabel_3.1.1+dfsg-11.dsc: no acceptable signature found dpkg-source: info: extracting openbabel in openbabel-3.1.1+dfsg dpkg-source: info: unpacking openbabel_3.1.1+dfsg.orig.tar.xz dpkg-source: info: unpacking openbabel_3.1.1+dfsg-11.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying remove_link_top.diff dpkg-source: info: applying 7de27f309db5f7ec026ef5c5235e5b33bf7d1a85.patch dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/src/CMakeLists.txt more than once dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/CMakeLists.txt more than once dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/OpenBabel3Config.cmake.in more than once dpkg-source: info: applying 2315.patch dpkg-source: info: applying 650b1f829ac47cc84877a330366ec9485da3ec99.patch dpkg-source: info: applying add-ctime.patch dpkg-source: info: applying 7acf50c9d73f8016e15eb2a45ce74c8909152883.patch I: Not using root during the build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/3974561/tmp/hooks/D02_print_environment starting I: set BUILDDIR='/build/reproducible-path' BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' BUILDUSERNAME='pbuilder1' BUILD_ARCH='amd64' DEBIAN_FRONTEND='noninteractive' DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' DISTRIBUTION='unstable' HOME='/root' HOST_ARCH='amd64' IFS=' ' INVOCATION_ID='8d7efe0a07b141c8a488b00f4c076de5' LANG='C' LANGUAGE='en_US:en' LC_ALL='C' MAIL='/var/mail/root' OPTIND='1' PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' PBCURRENTCOMMANDLINEOPERATION='build' PBUILDER_OPERATION='build' PBUILDER_PKGDATADIR='/usr/share/pbuilder' PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' PBUILDER_SYSCONFDIR='/etc' PPID='3974561' PS1='# ' PS2='> ' PS4='+ ' PWD='/' SHELL='/bin/bash' SHLVL='2' SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/pbuilderrc_FwoO --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b1 --logfile b1/build.log openbabel_3.1.1+dfsg-11.dsc' SUDO_GID='110' SUDO_UID='105' SUDO_USER='jenkins' TERM='unknown' TZ='/usr/share/zoneinfo/Etc/GMT+12' USER='root' _='/usr/bin/systemd-run' http_proxy='http://46.16.76.132:3128' I: uname -a Linux ionos1-amd64 6.1.0-28-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.119-1 (2024-11-22) x86_64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin I: user script /srv/workspace/pbuilder/3974561/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: amd64 Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: cmake, debhelper-compat (= 13), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.2-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 19965 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on cmake; however: Package cmake is not installed. pbuilder-satisfydepends-dummy depends on debhelper-compat (= 13); however: Package debhelper-compat is not installed. pbuilder-satisfydepends-dummy depends on dh-python; however: Package dh-python is not installed. pbuilder-satisfydepends-dummy depends on doxygen; however: Package doxygen is not installed. pbuilder-satisfydepends-dummy depends on ghostscript; however: Package ghostscript is not installed. pbuilder-satisfydepends-dummy depends on graphviz; however: Package graphviz is not installed. pbuilder-satisfydepends-dummy depends on libboost-all-dev; however: Package libboost-all-dev is not installed. pbuilder-satisfydepends-dummy depends on libcairo2-dev; however: Package libcairo2-dev is not installed. pbuilder-satisfydepends-dummy depends on libcoordgen-dev; however: Package libcoordgen-dev is not installed. pbuilder-satisfydepends-dummy depends on libeigen3-dev; however: Package libeigen3-dev is not installed. pbuilder-satisfydepends-dummy depends on libinchi-dev; however: Package libinchi-dev is not installed. pbuilder-satisfydepends-dummy depends on libmaeparser-dev; however: Package libmaeparser-dev is not installed. pbuilder-satisfydepends-dummy depends on libperl-dev; however: Package libperl-dev is not installed. pbuilder-satisfydepends-dummy depends on libwxgtk3.2-dev; however: Package libwxgtk3.2-dev is not installed. pbuilder-satisfydepends-dummy depends on libxml2-dev; however: Package libxml2-dev is not installed. pbuilder-satisfydepends-dummy depends on pkg-config; however: Package pkg-config is not installed. pbuilder-satisfydepends-dummy depends on python3-all; however: Package python3-all is not installed. pbuilder-satisfydepends-dummy depends on python3-dev; however: Package python3-dev is not installed. pbuilder-satisfydepends-dummy depends on python3-setuptools; however: Package python3-setuptools is not installed. pbuilder-satisfydepends-dummy depends on rapidjson-dev; however: Package rapidjson-dev is not installed. pbuilder-satisfydepends-dummy depends on swig; however: Package swig is not installed. pbuilder-satisfydepends-dummy depends on texlive-binaries; however: Package texlive-binaries is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-base; however: Package texlive-latex-base is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-extra; however: Package texlive-latex-extra is not installed. pbuilder-satisfydepends-dummy depends on zlib1g-dev; however: Package zlib1g-dev is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: adwaita-icon-theme{a} at-spi2-common{a} autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdextrautils{a} ca-certificates{a} cmake{a} cmake-data{a} dbus{a} dbus-bin{a} dbus-daemon{a} dbus-session-bus-common{a} dbus-system-bus-common{a} dbus-user-session{a} dconf-gsettings-backend{a} dconf-service{a} debhelper{a} dh-autoreconf{a} dh-python{a} dh-strip-nondeterminism{a} docutils-common{a} doxygen{a} dwz{a} file{a} fontconfig{a} fontconfig-config{a} fonts-lmodern{a} fonts-urw-base35{a} gettext{a} gettext-base{a} gfortran-14{a} gfortran-14-x86-64-linux-gnu{a} ghostscript{a} girepository-tools{a} graphviz{a} groff-base{a} gtk-update-icon-cache{a} hicolor-icon-theme{a} ibverbs-providers{a} icu-devtools{a} intltool-debian{a} libabsl20230802{a} libamd-comgr2{a} libamdhip64-5{a} libann0{a} libaom3{a} libapache-pom-java{a} libapparmor1{a} libarchive-zip-perl{a} libarchive13t64{a} libatk-bridge2.0-0t64{a} libatk1.0-0t64{a} libatspi2.0-0t64{a} libavahi-client3{a} libavahi-common-data{a} libavahi-common3{a} libavif16{a} libblkid-dev{a} libboost-all-dev{a} libboost-atomic-dev{a} libboost-atomic1.83-dev{a} libboost-atomic1.83.0{a} libboost-chrono-dev{a} libboost-chrono1.83-dev{a} libboost-chrono1.83.0t64{a} libboost-container-dev{a} libboost-container1.83-dev{a} libboost-container1.83.0{a} libboost-context-dev{a} libboost-context1.83-dev{a} libboost-context1.83.0{a} libboost-coroutine-dev{a} libboost-coroutine1.83-dev{a} libboost-coroutine1.83.0{a} libboost-date-time-dev{a} libboost-date-time1.83-dev{a} libboost-date-time1.83.0{a} libboost-dev{a} libboost-exception-dev{a} libboost-exception1.83-dev{a} libboost-fiber-dev{a} libboost-fiber1.83-dev{a} libboost-fiber1.83.0{a} libboost-filesystem-dev{a} libboost-filesystem1.83-dev{a} libboost-filesystem1.83.0{a} libboost-graph-dev{a} libboost-graph-parallel-dev{a} libboost-graph-parallel1.83-dev{a} libboost-graph-parallel1.83.0{a} libboost-graph1.83-dev{a} libboost-graph1.83.0{a} libboost-iostreams-dev{a} libboost-iostreams1.83-dev{a} libboost-json-dev{a} libboost-json1.83-dev{a} libboost-json1.83.0{a} libboost-locale-dev{a} libboost-locale1.83-dev{a} libboost-locale1.83.0{a} libboost-log-dev{a} libboost-log1.83-dev{a} libboost-log1.83.0{a} libboost-math-dev{a} libboost-math1.83-dev{a} libboost-math1.83.0{a} libboost-mpi-dev{a} libboost-mpi-python-dev{a} libboost-mpi-python1.83-dev{a} libboost-mpi-python1.83.0{a} libboost-mpi1.83-dev{a} libboost-mpi1.83.0{a} libboost-nowide-dev{a} libboost-nowide1.83-dev{a} libboost-nowide1.83.0{a} libboost-numpy-dev{a} libboost-numpy1.83-dev{a} libboost-numpy1.83.0{a} libboost-program-options-dev{a} libboost-program-options1.83-dev{a} libboost-program-options1.83.0{a} libboost-python-dev{a} libboost-python1.83-dev{a} libboost-python1.83.0{a} libboost-random-dev{a} libboost-random1.83-dev{a} libboost-random1.83.0{a} libboost-regex-dev{a} libboost-regex1.83-dev{a} libboost-regex1.83.0{a} libboost-serialization-dev{a} libboost-serialization1.83-dev{a} libboost-serialization1.83.0{a} libboost-stacktrace-dev{a} libboost-stacktrace1.83-dev{a} libboost-stacktrace1.83.0{a} libboost-system-dev{a} libboost-system1.83-dev{a} libboost-system1.83.0{a} libboost-test-dev{a} libboost-test1.83-dev{a} libboost-test1.83.0{a} libboost-thread-dev{a} libboost-thread1.83-dev{a} libboost-thread1.83.0{a} libboost-timer-dev{a} libboost-timer1.83-dev{a} libboost-timer1.83.0{a} libboost-tools-dev{a} libboost-type-erasure-dev{a} libboost-type-erasure1.83-dev{a} libboost-type-erasure1.83.0{a} libboost-url-dev{a} libboost-url1.83-dev{a} libboost-url1.83.0{a} libboost-wave-dev{a} libboost-wave1.83-dev{a} libboost-wave1.83.0{a} libboost1.83-dev{a} libboost1.83-tools-dev{a} libbrotli-dev{a} libbrotli1{a} libbz2-dev{a} libcairo-gobject2{a} libcairo-script-interpreter2{a} libcairo2{a} libcairo2-dev{a} libcbor0.10{a} libcdt5{a} libcgraph6{a} libclang-cpp19{a} libclang1-19{a} libcloudproviders0{a} libcolord2{a} libcom-err2{a} libcommons-logging-java{a} libcommons-parent-java{a} libcoordgen-dev{a} libcoordgen3{a} libcups2t64{a} libcurl4t64{a} libdatrie1{a} libdav1d7{a} libdbus-1-3{a} libdconf1{a} libde265-0{a} libdebhelper-perl{a} libdeflate0{a} libdrm-amdgpu1{a} libdrm-common{a} libdrm-intel1{a} libdrm-radeon1{a} libdrm2{a} libedit2{a} libeigen3-dev{a} libelf1t64{a} libepoxy0{a} libevent-2.1-7t64{a} libevent-core-2.1-7t64{a} libevent-dev{a} libevent-extra-2.1-7t64{a} libevent-openssl-2.1-7t64{a} libevent-pthreads-2.1-7t64{a} libexpat1{a} libexpat1-dev{a} libfabric1{a} libffi-dev{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libfmt10{a} libfontbox-java{a} libfontconfig-dev{a} libfontconfig1{a} libfontenc1{a} libfreetype-dev{a} libfreetype6{a} libfribidi0{a} libgav1-1{a} libgbm1{a} libgd3{a} libgdk-pixbuf-2.0-0{a} libgdk-pixbuf2.0-common{a} libgfortran-14-dev{a} libgfortran5{a} libgio-2.0-dev{a} libgio-2.0-dev-bin{a} libgirepository-2.0-0{a} libgl-dev{a} libgl1{a} libgl1-mesa-dri{a} libglapi-mesa{a} libglib2.0-0t64{a} libglib2.0-bin{a} libglib2.0-data{a} libglib2.0-dev{a} libglib2.0-dev-bin{a} libglu1-mesa{a} libglu1-mesa-dev{a} libglvnd0{a} libglx-dev{a} libglx-mesa0{a} libglx0{a} libgraphite2-3{a} libgs-common{a} libgs10{a} libgs10-common{a} libgssapi-krb5-2{a} libgtk-3-0t64{a} libgtk-3-common{a} libgts-0.7-5t64{a} libgvc6{a} libgvpr2{a} libharfbuzz0b{a} libheif-plugin-dav1d{a} libheif-plugin-libde265{a} libheif1{a} libhsa-runtime64-1{a} libhsakmt1{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc15{a} libibmad5{a} libibumad3{a} libibverbs-dev{a} libibverbs1{a} libice-dev{a} libice6{a} libicu-dev{a} libicu72{a} libidn12{a} libijs-0.35{a} libimagequant0{a} libinchi-dev{a} libinchi1.07{a} libjbig0{a} libjbig2dec0{a} libjpeg62-turbo{a} libjs-jquery{a} libjs-jquery-ui{a} libjs-sphinxdoc{a} libjs-underscore{a} libjson-perl{a} libjsoncpp26{a} libk5crypto3{a} libkeyutils1{a} libkpathsea6{a} libkrb5-3{a} libkrb5support0{a} liblab-gamut1{a} liblcms2-2{a} libldap-2.5-0{a} liblerc4{a} libllvm17t64{a} libllvm19{a} libltdl-dev{a} libltdl7{a} liblzo2-2{a} libmaeparser-dev{a} libmaeparser1{a} libmagic-mgc{a} libmagic1t64{a} libmount-dev{a} libmpfi0{a} libmunge2{a} libnghttp2-14{a} libnl-3-200{a} libnl-3-dev{a} libnl-route-3-200{a} libnl-route-3-dev{a} libnotify4{a} libnsl2{a} libnuma-dev{a} libnuma1{a} libopengl-dev{a} libopengl0{a} libopenjp2-7{a} libopenmpi-dev{a} libopenmpi3t64{a} libpam-systemd{a} libpango-1.0-0{a} libpangocairo-1.0-0{a} libpangoft2-1.0-0{a} libpaper-utils{a} libpaper1{a} libpathplan4{a} libpciaccess0{a} libpcre2-16-0{a} libpcre2-32-0{a} libpcre2-dev{a} libpcre2-posix3{a} libpdfbox-java{a} libperl-dev{a} libpipeline1{a} libpixman-1-0{a} libpixman-1-dev{a} libpkgconf3{a} libpmix-dev{a} libpmix2t64{a} libpng-dev{a} libpng16-16t64{a} libpotrace0{a} libproc2-0{a} libpsl5t64{a} libpsm-infinipath1{a} libpsm2-2{a} libptexenc1{a} libpython3-dev{a} libpython3-stdlib{a} libpython3.12-dev{a} libpython3.12-minimal{a} libpython3.12-stdlib{a} libpython3.12t64{a} libpython3.13-minimal{a} libpython3.13-stdlib{a} libraqm0{a} librav1e0.7{a} librdmacm1t64{a} libreadline8t64{a} librhash1{a} librtmp1{a} libsasl2-2{a} libsasl2-modules-db{a} libselinux1-dev{a} libsensors-config{a} libsensors5{a} libsepol-dev{a} libsharpyuv0{a} libsm-dev{a} libsm6{a} libssh2-1t64{a} libsvtav1enc2{a} libsynctex2{a} libsysprof-capture-4-dev{a} libsystemd-shared{a} libteckit0{a} libtexlua53-5{a} libthai-data{a} libthai0{a} libtiff6{a} libtirpc-common{a} libtirpc3t64{a} libtool{a} libuchardet0{a} libucx0{a} libuv1t64{a} libvulkan1{a} libwayland-client0{a} libwayland-cursor0{a} libwayland-egl1{a} libwayland-server0{a} libwebp7{a} libwxbase3.2-1t64{a} libwxgtk-gl3.2-1t64{a} libwxgtk3.2-1t64{a} libwxgtk3.2-dev{a} libx11-6{a} libx11-data{a} libx11-dev{a} libx11-xcb1{a} libxau-dev{a} libxau6{a} libxaw7{a} libxcb-dri2-0{a} libxcb-dri3-0{a} libxcb-glx0{a} libxcb-present0{a} libxcb-randr0{a} libxcb-render0{a} libxcb-render0-dev{a} libxcb-shm0{a} libxcb-shm0-dev{a} libxcb-sync1{a} libxcb-xfixes0{a} libxcb1{a} libxcb1-dev{a} libxcomposite1{a} libxcursor1{a} libxdamage1{a} libxdmcp-dev{a} libxdmcp6{a} libxext-dev{a} libxext6{a} libxfixes3{a} libxi6{a} libxinerama1{a} libxkbcommon0{a} libxml2{a} libxml2-dev{a} libxmu6{a} libxnvctrl0{a} libxpm4{a} libxrandr2{a} libxrender-dev{a} libxrender1{a} libxshmfence1{a} libxt6t64{a} libxtst6{a} libxxf86vm1{a} libyuv0{a} libz3-4{a} libzzip-0-13t64{a} m4{a} man-db{a} media-types{a} mesa-libgallium{a} mpi-default-bin{a} mpi-default-dev{a} native-architecture{a} netbase{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} openssl{a} pkgconf{a} pkgconf-bin{a} po-debconf{a} poppler-data{a} preview-latex-style{a} procps{a} python-babel-localedata{a} python3{a} python3-alabaster{a} python3-all{a} python3-autocommand{a} python3-babel{a} python3-certifi{a} python3-chardet{a} python3-charset-normalizer{a} python3-defusedxml{a} python3-dev{a} python3-docutils{a} python3-idna{a} python3-imagesize{a} python3-inflect{a} python3-jaraco.context{a} python3-jaraco.functools{a} python3-jaraco.text{a} python3-jinja2{a} python3-markupsafe{a} python3-minimal{a} python3-more-itertools{a} python3-packaging{a} python3-pkg-resources{a} python3-pygments{a} python3-requests{a} python3-roman{a} python3-setuptools{a} python3-snowballstemmer{a} python3-sphinx{a} python3-typeguard{a} python3-typing-extensions{a} python3-urllib3{a} python3-zipp{a} python3.12{a} python3.12-dev{a} python3.12-minimal{a} python3.13{a} python3.13-minimal{a} rapidjson-dev{a} readline-common{a} sensible-utils{a} sgml-base{a} shared-mime-info{a} sphinx-common{a} swig{a} systemd{a} systemd-sysv{a} t1utils{a} tex-common{a} texlive-base{a} texlive-binaries{a} texlive-latex-base{a} texlive-latex-extra{a} texlive-latex-recommended{a} texlive-pictures{a} tzdata{a} ucf{a} uuid-dev{a} wx-common{a} wx3.2-headers{a} x11-common{a} x11proto-core-dev{a} x11proto-dev{a} xdg-utils{a} xfonts-encodings{a} xfonts-utils{a} xkb-data{a} xml-core{a} xorg-sgml-doctools{a} xtrans-dev{a} zlib1g-dev{a} The following packages are RECOMMENDED but will NOT be installed: at-spi2-core bzip2-doc chrony curl default-jre dvisvgm fonts-droid-fallback fonts-liberation javascript-common krb5-locales libarchive-cpio-perl libcoarrays-openmpi-dev libfile-mimeinfo-perl libgdk-pixbuf2.0-bin libgtk-3-bin libgts-bin libheif-plugin-aomenc libheif-plugin-x265 libjson-xs-perl libkmod2 libldap-common libmail-sendmail-perl libnet-dbus-perl libnss-systemd libpng-tools librsvg2-common libsasl2-modules libspreadsheet-parseexcel-perl libx11-protocol-perl linux-sysctl-defaults lmodern lynx mesa-vulkan-drivers ntpsec openntpd psmisc publicsuffix python3-pil ruby systemd-cryptsetup systemd-timesyncd texlive-fonts-recommended texlive-plain-generic tk wget x11-utils x11-xserver-utils xauth xdg-user-dirs zip 0 packages upgraded, 534 newly installed, 0 to remove and 0 not upgraded. Need to get 434 MB of archives. After unpacking 1992 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian unstable/main amd64 libapparmor1 amd64 3.1.7-1+b3 [42.1 kB] Get: 2 http://deb.debian.org/debian unstable/main amd64 libsystemd-shared amd64 257~rc2-3 [2133 kB] Get: 3 http://deb.debian.org/debian unstable/main amd64 systemd amd64 257~rc2-3 [3603 kB] Get: 4 http://deb.debian.org/debian unstable/main amd64 systemd-sysv amd64 257~rc2-3 [59.3 kB] Get: 5 http://deb.debian.org/debian unstable/main amd64 libdbus-1-3 amd64 1.14.10-6 [203 kB] Get: 6 http://deb.debian.org/debian unstable/main amd64 dbus-bin amd64 1.14.10-6 [106 kB] Get: 7 http://deb.debian.org/debian unstable/main amd64 dbus-session-bus-common all 1.14.10-6 [79.2 kB] Get: 8 http://deb.debian.org/debian unstable/main amd64 libexpat1 amd64 2.6.4-1 [106 kB] Get: 9 http://deb.debian.org/debian unstable/main amd64 dbus-daemon amd64 1.14.10-6 [185 kB] Get: 10 http://deb.debian.org/debian unstable/main amd64 dbus-system-bus-common all 1.14.10-6 [80.2 kB] Get: 11 http://deb.debian.org/debian unstable/main amd64 dbus amd64 1.14.10-6 [98.5 kB] Get: 12 http://deb.debian.org/debian unstable/main amd64 poppler-data all 0.4.12-1 [1601 kB] Get: 13 http://deb.debian.org/debian unstable/main amd64 libpython3.12-minimal amd64 3.12.7-3 [815 kB] Get: 14 http://deb.debian.org/debian unstable/main amd64 python3.12-minimal amd64 3.12.7-3 [2162 kB] Get: 15 http://deb.debian.org/debian unstable/main amd64 python3-minimal amd64 3.12.7-1 [26.8 kB] Get: 16 http://deb.debian.org/debian unstable/main amd64 media-types all 10.1.0 [26.9 kB] Get: 17 http://deb.debian.org/debian unstable/main amd64 netbase all 6.4 [12.8 kB] Get: 18 http://deb.debian.org/debian unstable/main amd64 tzdata all 2024b-3 [255 kB] Get: 19 http://deb.debian.org/debian unstable/main amd64 libkrb5support0 amd64 1.21.3-3 [32.5 kB] Get: 20 http://deb.debian.org/debian unstable/main amd64 libcom-err2 amd64 1.47.1-1+b1 [23.2 kB] Get: 21 http://deb.debian.org/debian unstable/main amd64 libk5crypto3 amd64 1.21.3-3 [79.9 kB] Get: 22 http://deb.debian.org/debian unstable/main amd64 libkeyutils1 amd64 1.6.3-4 [9092 B] Get: 23 http://deb.debian.org/debian unstable/main amd64 libkrb5-3 amd64 1.21.3-3 [324 kB] Get: 24 http://deb.debian.org/debian unstable/main amd64 libgssapi-krb5-2 amd64 1.21.3-3 [136 kB] Get: 25 http://deb.debian.org/debian unstable/main amd64 libtirpc-common all 1.3.4+ds-1.3 [10.9 kB] Get: 26 http://deb.debian.org/debian unstable/main amd64 libtirpc3t64 amd64 1.3.4+ds-1.3+b1 [83.1 kB] Get: 27 http://deb.debian.org/debian unstable/main amd64 libnsl2 amd64 1.3.0-3+b3 [40.6 kB] Get: 28 http://deb.debian.org/debian unstable/main amd64 readline-common all 8.2-5 [69.3 kB] Get: 29 http://deb.debian.org/debian unstable/main amd64 libreadline8t64 amd64 8.2-5 [169 kB] Get: 30 http://deb.debian.org/debian unstable/main amd64 libpython3.12-stdlib amd64 3.12.7-3 [1966 kB] Get: 31 http://deb.debian.org/debian unstable/main amd64 python3.12 amd64 3.12.7-3 [671 kB] Get: 32 http://deb.debian.org/debian unstable/main amd64 libpython3-stdlib amd64 3.12.7-1 [9712 B] Get: 33 http://deb.debian.org/debian unstable/main amd64 python3 amd64 3.12.7-1 [27.8 kB] Get: 34 http://deb.debian.org/debian unstable/main amd64 libpython3.13-minimal amd64 3.13.0-2 [856 kB] Get: 35 http://deb.debian.org/debian unstable/main amd64 python3.13-minimal amd64 3.13.0-2 [2038 kB] Get: 36 http://deb.debian.org/debian unstable/main amd64 sgml-base all 1.31 [15.4 kB] Get: 37 http://deb.debian.org/debian unstable/main amd64 libproc2-0 amd64 2:4.0.4-6 [64.8 kB] Get: 38 http://deb.debian.org/debian unstable/main amd64 procps amd64 2:4.0.4-6 [879 kB] Get: 39 http://deb.debian.org/debian unstable/main amd64 sensible-utils all 0.0.24 [24.8 kB] Get: 40 http://deb.debian.org/debian unstable/main amd64 openssl amd64 3.3.2-2 [1382 kB] Get: 41 http://deb.debian.org/debian unstable/main amd64 ca-certificates all 20240203 [158 kB] Get: 42 http://deb.debian.org/debian unstable/main amd64 libmagic-mgc amd64 1:5.45-3+b1 [314 kB] Get: 43 http://deb.debian.org/debian unstable/main amd64 libmagic1t64 amd64 1:5.45-3+b1 [108 kB] Get: 44 http://deb.debian.org/debian unstable/main amd64 file amd64 1:5.45-3+b1 [43.3 kB] Get: 45 http://deb.debian.org/debian unstable/main amd64 gettext-base amd64 0.22.5-2 [200 kB] Get: 46 http://deb.debian.org/debian unstable/main amd64 libuchardet0 amd64 0.0.8-1+b2 [68.9 kB] Get: 47 http://deb.debian.org/debian unstable/main amd64 groff-base amd64 1.23.0-5 [1181 kB] Get: 48 http://deb.debian.org/debian unstable/main amd64 libpam-systemd amd64 257~rc2-3 [291 kB] Get: 49 http://deb.debian.org/debian unstable/main amd64 bsdextrautils amd64 2.40.2-11 [91.5 kB] Get: 50 http://deb.debian.org/debian unstable/main amd64 libpipeline1 amd64 1.5.8-1 [42.0 kB] Get: 51 http://deb.debian.org/debian unstable/main amd64 man-db amd64 2.13.0-1 [1420 kB] Get: 52 http://deb.debian.org/debian unstable/main amd64 libedit2 amd64 3.1-20240808-1 [93.9 kB] Get: 53 http://deb.debian.org/debian unstable/main amd64 libcbor0.10 amd64 0.10.2-2 [28.3 kB] Get: 54 http://deb.debian.org/debian unstable/main amd64 libfido2-1 amd64 1.15.0-1+b1 [78.7 kB] Get: 55 http://deb.debian.org/debian unstable/main amd64 openssh-client amd64 1:9.9p1-3 [991 kB] Get: 56 http://deb.debian.org/debian unstable/main amd64 ucf all 3.0043+nmu1 [55.2 kB] Get: 57 http://deb.debian.org/debian unstable/main amd64 libgdk-pixbuf2.0-common all 2.42.12+dfsg-1 [311 kB] Get: 58 http://deb.debian.org/debian unstable/main amd64 libglib2.0-0t64 amd64 2.82.2-3 [1501 kB] Get: 59 http://deb.debian.org/debian unstable/main amd64 libicu72 amd64 72.1-5+b1 [9423 kB] Get: 60 http://deb.debian.org/debian unstable/main amd64 libxml2 amd64 2.12.7+dfsg+really2.9.14-0.2+b1 [699 kB] Get: 61 http://deb.debian.org/debian unstable/main amd64 shared-mime-info amd64 2.4-5+b1 [759 kB] Get: 62 http://deb.debian.org/debian unstable/main amd64 libjpeg62-turbo amd64 1:2.1.5-3+b1 [168 kB] Get: 63 http://deb.debian.org/debian unstable/main amd64 libpng16-16t64 amd64 1.6.44-2 [280 kB] Get: 64 http://deb.debian.org/debian unstable/main amd64 libdeflate0 amd64 1.22-1 [47.3 kB] Get: 65 http://deb.debian.org/debian unstable/main amd64 libjbig0 amd64 2.1-6.1+b2 [32.1 kB] Get: 66 http://deb.debian.org/debian unstable/main amd64 liblerc4 amd64 4.0.0+ds-5 [183 kB] Get: 67 http://deb.debian.org/debian unstable/main amd64 libsharpyuv0 amd64 1.4.0-0.1+b1 [113 kB] Get: 68 http://deb.debian.org/debian unstable/main amd64 libwebp7 amd64 1.4.0-0.1+b1 [313 kB] Get: 69 http://deb.debian.org/debian unstable/main amd64 libtiff6 amd64 4.5.1+git230720-5 [324 kB] Get: 70 http://deb.debian.org/debian unstable/main amd64 libgdk-pixbuf-2.0-0 amd64 2.42.12+dfsg-1+b1 [141 kB] Get: 71 http://deb.debian.org/debian unstable/main amd64 gtk-update-icon-cache amd64 4.16.5+ds-2 [50.3 kB] Get: 72 http://deb.debian.org/debian unstable/main amd64 hicolor-icon-theme all 0.18-1 [12.0 kB] Get: 73 http://deb.debian.org/debian unstable/main amd64 adwaita-icon-theme all 47.0-2 [463 kB] Get: 74 http://deb.debian.org/debian unstable/main amd64 at-spi2-common all 2.54.0-1 [170 kB] Get: 75 http://deb.debian.org/debian unstable/main amd64 m4 amd64 1.4.19-4 [287 kB] Get: 76 http://deb.debian.org/debian unstable/main amd64 autoconf all 2.72-3 [493 kB] Get: 77 http://deb.debian.org/debian unstable/main amd64 autotools-dev all 20220109.1 [51.6 kB] Get: 78 http://deb.debian.org/debian unstable/main amd64 automake all 1:1.16.5-1.3 [823 kB] Get: 79 http://deb.debian.org/debian unstable/main amd64 autopoint all 0.22.5-2 [723 kB] Get: 80 http://deb.debian.org/debian unstable/main amd64 cmake-data all 3.31.1-1 [2267 kB] Get: 81 http://deb.debian.org/debian unstable/main amd64 libarchive13t64 amd64 3.7.4-1.1 [349 kB] Get: 82 http://deb.debian.org/debian unstable/main amd64 libbrotli1 amd64 1.1.0-2+b6 [302 kB] Get: 83 http://deb.debian.org/debian unstable/main amd64 libsasl2-modules-db amd64 2.1.28+dfsg1-8 [19.6 kB] Get: 84 http://deb.debian.org/debian unstable/main amd64 libsasl2-2 amd64 2.1.28+dfsg1-8 [57.3 kB] Get: 85 http://deb.debian.org/debian unstable/main amd64 libldap-2.5-0 amd64 2.5.18+dfsg-3+b1 [188 kB] Get: 86 http://deb.debian.org/debian unstable/main amd64 libnghttp2-14 amd64 1.64.0-1 [75.5 kB] Get: 87 http://deb.debian.org/debian unstable/main amd64 libpsl5t64 amd64 0.21.2-1.1+b1 [57.2 kB] Get: 88 http://deb.debian.org/debian unstable/main amd64 librtmp1 amd64 2.4+20151223.gitfa8646d.1-2+b5 [58.8 kB] Get: 89 http://deb.debian.org/debian unstable/main amd64 libssh2-1t64 amd64 1.11.1-1 [245 kB] Get: 90 http://deb.debian.org/debian unstable/main amd64 libcurl4t64 amd64 8.11.0-1 [351 kB] Get: 91 http://deb.debian.org/debian unstable/main amd64 libjsoncpp26 amd64 1.9.6-3 [81.7 kB] Get: 92 http://deb.debian.org/debian unstable/main amd64 librhash1 amd64 1.4.5-1 [132 kB] Get: 93 http://deb.debian.org/debian unstable/main amd64 libuv1t64 amd64 1.48.0-7 [148 kB] Get: 94 http://deb.debian.org/debian unstable/main amd64 cmake amd64 3.31.1-1 [11.9 MB] Get: 95 http://deb.debian.org/debian unstable/main amd64 dbus-user-session amd64 1.14.10-6 [79.0 kB] Get: 96 http://deb.debian.org/debian unstable/main amd64 libdconf1 amd64 0.40.0-4+b3 [41.9 kB] Get: 97 http://deb.debian.org/debian unstable/main amd64 dconf-service amd64 0.40.0-4+b3 [32.6 kB] Get: 98 http://deb.debian.org/debian unstable/main amd64 dconf-gsettings-backend amd64 0.40.0-4+b3 [28.8 kB] Get: 99 http://deb.debian.org/debian unstable/main amd64 libdebhelper-perl all 13.20 [89.7 kB] Get: 100 http://deb.debian.org/debian unstable/main amd64 libtool all 2.4.7-8 [517 kB] Get: 101 http://deb.debian.org/debian unstable/main amd64 dh-autoreconf all 20 [17.1 kB] Get: 102 http://deb.debian.org/debian unstable/main amd64 libarchive-zip-perl all 1.68-1 [104 kB] Get: 103 http://deb.debian.org/debian unstable/main amd64 libfile-stripnondeterminism-perl all 1.14.0-1 [19.5 kB] Get: 104 http://deb.debian.org/debian unstable/main amd64 dh-strip-nondeterminism all 1.14.0-1 [8448 B] Get: 105 http://deb.debian.org/debian unstable/main amd64 libelf1t64 amd64 0.192-4 [189 kB] Get: 106 http://deb.debian.org/debian unstable/main amd64 dwz amd64 0.15-1+b1 [110 kB] Get: 107 http://deb.debian.org/debian unstable/main amd64 gettext amd64 0.22.5-2 [1601 kB] Get: 108 http://deb.debian.org/debian unstable/main amd64 intltool-debian all 0.35.0+20060710.6 [22.9 kB] Get: 109 http://deb.debian.org/debian unstable/main amd64 po-debconf all 1.0.21+nmu1 [248 kB] Get: 110 http://deb.debian.org/debian unstable/main amd64 debhelper all 13.20 [915 kB] Get: 111 http://deb.debian.org/debian unstable/main amd64 python3-autocommand all 2.2.2-3 [13.6 kB] Get: 112 http://deb.debian.org/debian unstable/main amd64 python3-more-itertools all 10.5.0-1 [63.8 kB] Get: 113 http://deb.debian.org/debian unstable/main amd64 python3-typing-extensions all 4.12.2-2 [73.0 kB] Get: 114 http://deb.debian.org/debian unstable/main amd64 python3-typeguard all 4.4.1-1 [37.0 kB] Get: 115 http://deb.debian.org/debian unstable/main amd64 python3-inflect all 7.3.1-2 [32.4 kB] Get: 116 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.context all 6.0.0-1 [7984 B] Get: 117 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.functools all 4.1.0-1 [12.0 kB] Get: 118 http://deb.debian.org/debian unstable/main amd64 python3-pkg-resources all 75.2.0-1 [213 kB] Get: 119 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.text all 4.0.0-1 [11.4 kB] Get: 120 http://deb.debian.org/debian unstable/main amd64 python3-zipp all 3.21.0-1 [10.6 kB] Get: 121 http://deb.debian.org/debian unstable/main amd64 python3-setuptools all 75.2.0-1 [731 kB] Get: 122 http://deb.debian.org/debian unstable/main amd64 dh-python all 6.20241024 [109 kB] Get: 123 http://deb.debian.org/debian unstable/main amd64 xml-core all 0.19 [20.1 kB] Get: 124 http://deb.debian.org/debian unstable/main amd64 docutils-common all 0.21.2+dfsg-2 [128 kB] Get: 125 http://deb.debian.org/debian unstable/main amd64 libz3-4 amd64 4.13.3-1 [8560 kB] Get: 126 http://deb.debian.org/debian unstable/main amd64 libllvm19 amd64 1:19.1.3-2 [26.0 MB] Get: 127 http://deb.debian.org/debian unstable/main amd64 libclang-cpp19 amd64 1:19.1.3-2 [13.2 MB] Get: 128 http://deb.debian.org/debian unstable/main amd64 libclang1-19 amd64 1:19.1.3-2 [7622 kB] Get: 129 http://deb.debian.org/debian unstable/main amd64 libfmt10 amd64 10.1.1+ds1-4 [127 kB] Get: 130 http://deb.debian.org/debian unstable/main amd64 doxygen amd64 1.9.8+ds-2+b3 [5011 kB] Get: 131 http://deb.debian.org/debian unstable/main amd64 libfreetype6 amd64 2.13.3+dfsg-1 [452 kB] Get: 132 http://deb.debian.org/debian unstable/main amd64 libfontenc1 amd64 1:1.1.8-1+b1 [23.3 kB] Get: 133 http://deb.debian.org/debian unstable/main amd64 x11-common all 1:7.7+23.1 [216 kB] Get: 134 http://deb.debian.org/debian unstable/main amd64 xfonts-encodings all 1:1.0.4-2.2 [577 kB] Get: 135 http://deb.debian.org/debian unstable/main amd64 xfonts-utils amd64 1:7.7+7 [93.3 kB] Get: 136 http://deb.debian.org/debian unstable/main amd64 fonts-urw-base35 all 20200910-8 [10.8 MB] Get: 137 http://deb.debian.org/debian unstable/main amd64 fontconfig-config amd64 2.15.0-1.1+b1 [318 kB] Get: 138 http://deb.debian.org/debian unstable/main amd64 libfontconfig1 amd64 2.15.0-1.1+b1 [391 kB] Get: 139 http://deb.debian.org/debian unstable/main amd64 fontconfig amd64 2.15.0-1.1+b1 [463 kB] Get: 140 http://deb.debian.org/debian unstable/main amd64 fonts-lmodern all 2.005-1 [4540 kB] Get: 141 http://deb.debian.org/debian unstable/main amd64 libgfortran5 amd64 14.2.0-8 [836 kB] Get: 142 http://deb.debian.org/debian unstable/main amd64 libgfortran-14-dev amd64 14.2.0-8 [878 kB] Get: 143 http://deb.debian.org/debian unstable/main amd64 gfortran-14-x86-64-linux-gnu amd64 14.2.0-8 [11.7 MB] Get: 144 http://deb.debian.org/debian unstable/main amd64 gfortran-14 amd64 14.2.0-8 [12.2 kB] Get: 145 http://deb.debian.org/debian unstable/main amd64 libgs-common all 10.04.0~dfsg-1 [148 kB] Get: 146 http://deb.debian.org/debian unstable/main amd64 libgs10-common all 10.04.0~dfsg-1 [474 kB] Get: 147 http://deb.debian.org/debian unstable/main amd64 libavahi-common-data amd64 0.8-13+b3 [112 kB] Get: 148 http://deb.debian.org/debian unstable/main amd64 libavahi-common3 amd64 0.8-13+b3 [43.2 kB] Get: 149 http://deb.debian.org/debian unstable/main amd64 libavahi-client3 amd64 0.8-13+b3 [47.5 kB] Get: 150 http://deb.debian.org/debian unstable/main amd64 libcups2t64 amd64 2.4.10-2 [251 kB] Get: 151 http://deb.debian.org/debian unstable/main amd64 libidn12 amd64 1.42-2+b1 [81.4 kB] Get: 152 http://deb.debian.org/debian unstable/main amd64 libijs-0.35 amd64 0.35-15.1+b2 [15.2 kB] Get: 153 http://deb.debian.org/debian unstable/main amd64 libjbig2dec0 amd64 0.20-1+b3 [65.1 kB] Get: 154 http://deb.debian.org/debian unstable/main amd64 liblcms2-2 amd64 2.16-2 [160 kB] Get: 155 http://deb.debian.org/debian unstable/main amd64 libopenjp2-7 amd64 2.5.0-2+b4 [199 kB] Get: 156 http://deb.debian.org/debian unstable/main amd64 libpaper1 amd64 1.1.29+b2 [12.8 kB] Get: 157 http://deb.debian.org/debian unstable/main amd64 libxau6 amd64 1:1.0.11-1 [20.4 kB] Get: 158 http://deb.debian.org/debian unstable/main amd64 libxdmcp6 amd64 1:1.1.5-1 [27.8 kB] Get: 159 http://deb.debian.org/debian unstable/main amd64 libxcb1 amd64 1.17.0-2+b1 [144 kB] Get: 160 http://deb.debian.org/debian unstable/main amd64 libx11-data all 2:1.8.10-2 [337 kB] Get: 161 http://deb.debian.org/debian unstable/main amd64 libx11-6 amd64 2:1.8.10-2 [813 kB] Get: 162 http://deb.debian.org/debian unstable/main amd64 libice6 amd64 2:1.1.1-1 [65.4 kB] Get: 163 http://deb.debian.org/debian unstable/main amd64 libsm6 amd64 2:1.2.4-1 [35.2 kB] Get: 164 http://deb.debian.org/debian unstable/main amd64 libxt6t64 amd64 1:1.2.1-1.2+b1 [188 kB] Get: 165 http://deb.debian.org/debian unstable/main amd64 libgs10 amd64 10.04.0~dfsg-1 [2563 kB] Get: 166 http://deb.debian.org/debian unstable/main amd64 ghostscript amd64 10.04.0~dfsg-1 [50.3 kB] Get: 167 http://deb.debian.org/debian unstable/main amd64 native-architecture all 0.2.3 [2108 B] Get: 168 http://deb.debian.org/debian unstable/main amd64 libgirepository-2.0-0 amd64 2.82.2-3 [139 kB] Get: 169 http://deb.debian.org/debian unstable/main amd64 girepository-tools amd64 2.82.2-3 [145 kB] Get: 170 http://deb.debian.org/debian unstable/main amd64 libann0 amd64 1.1.2+doc-9+b1 [25.1 kB] Get: 171 http://deb.debian.org/debian unstable/main amd64 libcdt5 amd64 2.42.4-2+b1 [40.5 kB] Get: 172 http://deb.debian.org/debian unstable/main amd64 libcgraph6 amd64 2.42.4-2+b1 [64.2 kB] Get: 173 http://deb.debian.org/debian unstable/main amd64 libaom3 amd64 3.11.0-1 [1879 kB] Get: 174 http://deb.debian.org/debian unstable/main amd64 libdav1d7 amd64 1.5.0-1+b1 [550 kB] Get: 175 http://deb.debian.org/debian unstable/main amd64 libabsl20230802 amd64 20230802.1-4 [464 kB] Get: 176 http://deb.debian.org/debian unstable/main amd64 libgav1-1 amd64 0.19.0-2+b2 [350 kB] Get: 177 http://deb.debian.org/debian unstable/main amd64 librav1e0.7 amd64 0.7.1-7+b2 [936 kB] Get: 178 http://deb.debian.org/debian unstable/main amd64 libsvtav1enc2 amd64 2.2.1+dfsg-2 [2173 kB] Get: 179 http://deb.debian.org/debian unstable/main amd64 libyuv0 amd64 0.0.1897.20241115-1 [172 kB] Get: 180 http://deb.debian.org/debian unstable/main amd64 libavif16 amd64 1.1.1-1 [117 kB] Get: 181 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-dav1d amd64 1.19.3-1 [11.2 kB] Get: 182 http://deb.debian.org/debian unstable/main amd64 libde265-0 amd64 1.0.15-1+b2 [189 kB] Get: 183 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-libde265 amd64 1.19.3-1 [15.0 kB] Get: 184 http://deb.debian.org/debian unstable/main amd64 libheif1 amd64 1.19.3-1 [489 kB] Get: 185 http://deb.debian.org/debian unstable/main amd64 libimagequant0 amd64 2.18.0-1+b2 [35.2 kB] Get: 186 http://deb.debian.org/debian unstable/main amd64 libfribidi0 amd64 1.0.15-1 [71.8 kB] Get: 187 http://deb.debian.org/debian unstable/main amd64 libgraphite2-3 amd64 1.3.14-2+b1 [75.4 kB] Get: 188 http://deb.debian.org/debian unstable/main amd64 libharfbuzz0b amd64 10.0.1-1 [477 kB] Get: 189 http://deb.debian.org/debian unstable/main amd64 libraqm0 amd64 0.10.1-1+b2 [14.1 kB] Get: 190 http://deb.debian.org/debian unstable/main amd64 libxpm4 amd64 1:3.5.17-1+b2 [56.3 kB] Get: 191 http://deb.debian.org/debian unstable/main amd64 libgd3 amd64 2.3.3-12+b1 [126 kB] Get: 192 http://deb.debian.org/debian unstable/main amd64 libgts-0.7-5t64 amd64 0.7.6+darcs121130-5.2+b1 [160 kB] Get: 193 http://deb.debian.org/debian unstable/main amd64 libpixman-1-0 amd64 0.44.0-3 [248 kB] Get: 194 http://deb.debian.org/debian unstable/main amd64 libxcb-render0 amd64 1.17.0-2+b1 [115 kB] Get: 195 http://deb.debian.org/debian unstable/main amd64 libxcb-shm0 amd64 1.17.0-2+b1 [105 kB] Get: 196 http://deb.debian.org/debian unstable/main amd64 libxext6 amd64 2:1.3.4-1+b2 [50.5 kB] Get: 197 http://deb.debian.org/debian unstable/main amd64 libxrender1 amd64 1:0.9.10-1.1+b2 [27.8 kB] Get: 198 http://deb.debian.org/debian unstable/main amd64 libcairo2 amd64 1.18.2-2 [535 kB] Get: 199 http://deb.debian.org/debian unstable/main amd64 libltdl7 amd64 2.4.7-8 [393 kB] Get: 200 http://deb.debian.org/debian unstable/main amd64 libthai-data all 0.1.29-2 [168 kB] Get: 201 http://deb.debian.org/debian unstable/main amd64 libdatrie1 amd64 0.2.13-3+b1 [38.1 kB] Get: 202 http://deb.debian.org/debian unstable/main amd64 libthai0 amd64 0.1.29-2+b1 [49.4 kB] Get: 203 http://deb.debian.org/debian unstable/main amd64 libpango-1.0-0 amd64 1.54.0+ds-3 [223 kB] Get: 204 http://deb.debian.org/debian unstable/main amd64 libpangoft2-1.0-0 amd64 1.54.0+ds-3 [54.2 kB] Get: 205 http://deb.debian.org/debian unstable/main amd64 libpangocairo-1.0-0 amd64 1.54.0+ds-3 [35.2 kB] Get: 206 http://deb.debian.org/debian unstable/main amd64 libpathplan4 amd64 2.42.4-2+b1 [42.8 kB] Get: 207 http://deb.debian.org/debian unstable/main amd64 libgvc6 amd64 2.42.4-2+b1 [685 kB] Get: 208 http://deb.debian.org/debian unstable/main amd64 libgvpr2 amd64 2.42.4-2+b1 [193 kB] Get: 209 http://deb.debian.org/debian unstable/main amd64 liblab-gamut1 amd64 2.42.4-2+b1 [198 kB] Get: 210 http://deb.debian.org/debian unstable/main amd64 libxmu6 amd64 2:1.1.3-3+b3 [58.8 kB] Get: 211 http://deb.debian.org/debian unstable/main amd64 libxaw7 amd64 2:1.0.16-1 [212 kB] Get: 212 http://deb.debian.org/debian unstable/main amd64 graphviz amd64 2.42.4-2+b1 [616 kB] Get: 213 http://deb.debian.org/debian unstable/main amd64 libnl-3-200 amd64 3.7.0-0.3+b1 [59.4 kB] Get: 214 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-200 amd64 3.7.0-0.3+b1 [182 kB] Get: 215 http://deb.debian.org/debian unstable/main amd64 libibverbs1 amd64 52.0-2+b1 [62.2 kB] Get: 216 http://deb.debian.org/debian unstable/main amd64 ibverbs-providers amd64 52.0-2+b1 [343 kB] Get: 217 http://deb.debian.org/debian unstable/main amd64 icu-devtools amd64 72.1-5+b1 [210 kB] Get: 218 http://deb.debian.org/debian unstable/main amd64 libllvm17t64 amd64 1:17.0.6-18 [23.6 MB] Get: 219 http://deb.debian.org/debian unstable/main amd64 libamd-comgr2 amd64 6.0+git20231212.4510c28+dfsg-3+b2 [13.0 MB] Get: 220 http://deb.debian.org/debian unstable/main amd64 libdrm-common all 2.4.123-1 [8084 B] Get: 221 http://deb.debian.org/debian unstable/main amd64 libdrm2 amd64 2.4.123-1 [38.7 kB] Get: 222 http://deb.debian.org/debian unstable/main amd64 libdrm-amdgpu1 amd64 2.4.123-1 [22.3 kB] Get: 223 http://deb.debian.org/debian unstable/main amd64 libnuma1 amd64 2.0.18-1+b1 [22.3 kB] Get: 224 http://deb.debian.org/debian unstable/main amd64 libhsakmt1 amd64 6.1.2+ds-1 [59.8 kB] Get: 225 http://deb.debian.org/debian unstable/main amd64 libhsa-runtime64-1 amd64 6.1.2-2 [535 kB] Get: 226 http://deb.debian.org/debian unstable/main amd64 libamdhip64-5 amd64 5.7.1-5 [8877 kB] Get: 227 http://deb.debian.org/debian unstable/main amd64 libapache-pom-java all 33-2 [5852 B] Get: 228 http://deb.debian.org/debian unstable/main amd64 libatk1.0-0t64 amd64 2.54.0-1 [51.2 kB] Get: 229 http://deb.debian.org/debian unstable/main amd64 libxi6 amd64 2:1.8.2-1 [78.9 kB] Get: 230 http://deb.debian.org/debian unstable/main amd64 libatspi2.0-0t64 amd64 2.54.0-1 [76.4 kB] Get: 231 http://deb.debian.org/debian unstable/main amd64 libatk-bridge2.0-0t64 amd64 2.54.0-1 [67.6 kB] Get: 232 http://deb.debian.org/debian unstable/main amd64 uuid-dev amd64 2.40.2-11 [47.2 kB] Get: 233 http://deb.debian.org/debian unstable/main amd64 libblkid-dev amd64 2.40.2-11 [204 kB] Get: 234 http://deb.debian.org/debian unstable/main amd64 libboost1.83-dev amd64 1.83.0-3.2+b1 [10.6 MB] Get: 235 http://deb.debian.org/debian unstable/main amd64 libboost-atomic1.83.0 amd64 1.83.0-3.2+b1 [234 kB] Get: 236 http://deb.debian.org/debian unstable/main amd64 libboost-atomic1.83-dev amd64 1.83.0-3.2+b1 [235 kB] Get: 237 http://deb.debian.org/debian unstable/main amd64 libboost-atomic-dev amd64 1.83.0.2+b2 [3904 B] Get: 238 http://deb.debian.org/debian unstable/main amd64 libboost-chrono1.83.0t64 amd64 1.83.0-3.2+b1 [240 kB] Get: 239 http://deb.debian.org/debian unstable/main amd64 libboost-chrono1.83-dev amd64 1.83.0-3.2+b1 [246 kB] Get: 240 http://deb.debian.org/debian unstable/main amd64 libboost-chrono-dev amd64 1.83.0.2+b2 [4224 B] Get: 241 http://deb.debian.org/debian unstable/main amd64 libboost-container1.83.0 amd64 1.83.0-3.2+b1 [259 kB] Get: 242 http://deb.debian.org/debian unstable/main amd64 libboost-container1.83-dev amd64 1.83.0-3.2+b1 [264 kB] Get: 243 http://deb.debian.org/debian unstable/main amd64 libboost-container-dev amd64 1.83.0.2+b2 [4072 B] Get: 244 http://deb.debian.org/debian unstable/main amd64 libboost-date-time1.83.0 amd64 1.83.0-3.2+b1 [230 kB] Get: 245 http://deb.debian.org/debian unstable/main amd64 libboost-serialization1.83.0 amd64 1.83.0-3.2+b1 [334 kB] Get: 246 http://deb.debian.org/debian unstable/main amd64 libboost-serialization1.83-dev amd64 1.83.0-3.2+b1 [373 kB] Get: 247 http://deb.debian.org/debian unstable/main amd64 libboost-date-time1.83-dev amd64 1.83.0-3.2+b1 [239 kB] Get: 248 http://deb.debian.org/debian unstable/main amd64 libboost-system1.83.0 amd64 1.83.0-3.2+b1 [230 kB] Get: 249 http://deb.debian.org/debian unstable/main amd64 libboost-system1.83-dev amd64 1.83.0-3.2+b1 [232 kB] Get: 250 http://deb.debian.org/debian unstable/main amd64 libboost-thread1.83.0 amd64 1.83.0-3.2+b1 [269 kB] Get: 251 http://deb.debian.org/debian unstable/main amd64 libboost-thread1.83-dev amd64 1.83.0-3.2+b1 [277 kB] Get: 252 http://deb.debian.org/debian unstable/main amd64 libboost-context1.83.0 amd64 1.83.0-3.2+b1 [231 kB] Get: 253 http://deb.debian.org/debian unstable/main amd64 libboost-context1.83-dev amd64 1.83.0-3.2+b1 [233 kB] Get: 254 http://deb.debian.org/debian unstable/main amd64 libboost-context-dev amd64 1.83.0.2+b2 [3804 B] Get: 255 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine1.83.0 amd64 1.83.0-3.2+b1 [234 kB] Get: 256 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine1.83-dev amd64 1.83.0-3.2+b1 [236 kB] Get: 257 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine-dev amd64 1.83.0.2+b2 [3868 B] Get: 258 http://deb.debian.org/debian unstable/main amd64 libboost-date-time-dev amd64 1.83.0.2+b2 [3596 B] Get: 259 http://deb.debian.org/debian unstable/main amd64 libboost-dev amd64 1.83.0.2+b2 [3836 B] Get: 260 http://deb.debian.org/debian unstable/main amd64 libboost-exception1.83-dev amd64 1.83.0-3.2+b1 [230 kB] Get: 261 http://deb.debian.org/debian unstable/main amd64 libboost-exception-dev amd64 1.83.0.2+b2 [3584 B] Get: 262 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem1.83.0 amd64 1.83.0-3.2+b1 [282 kB] Get: 263 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem1.83-dev amd64 1.83.0-3.2+b1 [298 kB] Get: 264 http://deb.debian.org/debian unstable/main amd64 libboost-fiber1.83.0 amd64 1.83.0-3.2+b1 [254 kB] Get: 265 http://deb.debian.org/debian unstable/main amd64 libboost-fiber1.83-dev amd64 1.83.0-3.2+b1 [265 kB] Get: 266 http://deb.debian.org/debian unstable/main amd64 libboost-fiber-dev amd64 1.83.0.2+b2 [4028 B] Get: 267 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem-dev amd64 1.83.0.2+b2 [3628 B] Get: 268 http://deb.debian.org/debian unstable/main amd64 libboost-graph1.83.0 amd64 1.83.0-3.2+b1 [359 kB] Get: 269 http://deb.debian.org/debian unstable/main amd64 libboost-regex1.83.0 amd64 1.83.0-3.2+b1 [330 kB] Get: 270 http://deb.debian.org/debian unstable/main amd64 libicu-dev amd64 72.1-5+b1 [10.4 MB] Get: 271 http://deb.debian.org/debian unstable/main amd64 libboost-regex1.83-dev amd64 1.83.0-3.2+b1 [346 kB] Get: 272 http://deb.debian.org/debian unstable/main amd64 libboost-test1.83.0 amd64 1.83.0-3.2+b1 [471 kB] Get: 273 http://deb.debian.org/debian unstable/main amd64 libboost-test1.83-dev amd64 1.83.0-3.2+b1 [541 kB] Get: 274 http://deb.debian.org/debian unstable/main amd64 libboost-graph1.83-dev amd64 1.83.0-3.2+b1 [383 kB] Get: 275 http://deb.debian.org/debian unstable/main amd64 libboost-graph-dev amd64 1.83.0.2+b2 [3700 B] Get: 276 http://deb.debian.org/debian unstable/main amd64 libevent-core-2.1-7t64 amd64 2.1.12-stable-10+b1 [132 kB] Get: 277 http://deb.debian.org/debian unstable/main amd64 libevent-pthreads-2.1-7t64 amd64 2.1.12-stable-10+b1 [54.3 kB] Get: 278 http://deb.debian.org/debian unstable/main amd64 libpsm-infinipath1 amd64 3.3+20.604758e7-6.3 [170 kB] Get: 279 http://deb.debian.org/debian unstable/main amd64 libpsm2-2 amd64 11.2.185-2.1 [181 kB] Get: 280 http://deb.debian.org/debian unstable/main amd64 librdmacm1t64 amd64 52.0-2+b1 [70.4 kB] Get: 281 http://deb.debian.org/debian unstable/main amd64 libfabric1 amd64 1.17.0-3.1 [631 kB] Get: 282 http://deb.debian.org/debian unstable/main amd64 libhwloc15 amd64 2.11.2-1 [164 kB] Get: 283 http://deb.debian.org/debian unstable/main amd64 libmunge2 amd64 0.5.15-4+b1 [20.0 kB] Get: 284 http://deb.debian.org/debian unstable/main amd64 libpciaccess0 amd64 0.17-3+b2 [51.9 kB] Get: 285 http://deb.debian.org/debian unstable/main amd64 libxnvctrl0 amd64 535.171.04-1+b1 [14.2 kB] Get: 286 http://deb.debian.org/debian unstable/main amd64 ocl-icd-libopencl1 amd64 2.3.2-1+b2 [40.2 kB] Get: 287 http://deb.debian.org/debian unstable/main amd64 libhwloc-plugins amd64 2.11.2-1 [18.1 kB] Get: 288 http://deb.debian.org/debian unstable/main amd64 libpmix2t64 amd64 5.0.4-1 [661 kB] Get: 289 http://deb.debian.org/debian unstable/main amd64 libibumad3 amd64 52.0-2+b1 [28.2 kB] Get: 290 http://deb.debian.org/debian unstable/main amd64 libibmad5 amd64 52.0-2+b1 [43.4 kB] Get: 291 http://deb.debian.org/debian unstable/main amd64 libucx0 amd64 1.17.0+ds-3 [1130 kB] Get: 292 http://deb.debian.org/debian unstable/main amd64 libopenmpi3t64 amd64 5.0.5-6 [2006 kB] Get: 293 http://deb.debian.org/debian unstable/main amd64 libboost-mpi1.83.0 amd64 1.83.0-3.2+b1 [271 kB] Get: 294 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel1.83.0 amd64 1.83.0-3.2+b1 [280 kB] Get: 295 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel1.83-dev amd64 1.83.0-3.2+b1 [284 kB] Get: 296 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel-dev amd64 1.83.0.2+b2 [3728 B] Get: 297 http://deb.debian.org/debian unstable/main amd64 libboost-iostreams1.83-dev amd64 1.83.0-3.2+b1 [261 kB] Get: 298 http://deb.debian.org/debian unstable/main amd64 libboost-iostreams-dev amd64 1.83.0.2+b2 [3580 B] Get: 299 http://deb.debian.org/debian unstable/main amd64 libboost-json1.83.0 amd64 1.83.0-3.2+b1 [357 kB] Get: 300 http://deb.debian.org/debian unstable/main amd64 libboost-json1.83-dev amd64 1.83.0-3.2+b1 [374 kB] Get: 301 http://deb.debian.org/debian unstable/main amd64 libboost-json-dev amd64 1.83.0.2+b2 [3704 B] Get: 302 http://deb.debian.org/debian unstable/main amd64 libboost-locale1.83.0 amd64 1.83.0-3.2+b1 [473 kB] Get: 303 http://deb.debian.org/debian unstable/main amd64 libboost-locale1.83-dev amd64 1.83.0-3.2+b1 [555 kB] Get: 304 http://deb.debian.org/debian unstable/main amd64 libboost-locale-dev amd64 1.83.0.2+b2 [3924 B] Get: 305 http://deb.debian.org/debian unstable/main amd64 libboost-log1.83.0 amd64 1.83.0-3.2+b1 [709 kB] Get: 306 http://deb.debian.org/debian unstable/main amd64 libboost-log1.83-dev amd64 1.83.0-3.2+b1 [879 kB] Get: 307 http://deb.debian.org/debian unstable/main amd64 libboost-log-dev amd64 1.83.0.2+b2 [3796 B] Get: 308 http://deb.debian.org/debian unstable/main amd64 libboost-math1.83.0 amd64 1.83.0-3.2+b1 [524 kB] Get: 309 http://deb.debian.org/debian unstable/main amd64 libboost-math1.83-dev amd64 1.83.0-3.2+b1 [571 kB] Get: 310 http://deb.debian.org/debian unstable/main amd64 libboost-math-dev amd64 1.83.0.2+b2 [3796 B] Get: 311 http://deb.debian.org/debian unstable/main amd64 openmpi-common all 5.0.5-6 [95.0 kB] Get: 312 http://deb.debian.org/debian unstable/main amd64 libnl-3-dev amd64 3.7.0-0.3+b1 [100 kB] Get: 313 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-dev amd64 3.7.0-0.3+b1 [200 kB] Get: 314 http://deb.debian.org/debian unstable/main amd64 libibverbs-dev amd64 52.0-2+b1 [636 kB] Get: 315 http://deb.debian.org/debian unstable/main amd64 libnuma-dev amd64 2.0.18-1+b1 [36.6 kB] Get: 316 http://deb.debian.org/debian unstable/main amd64 libltdl-dev amd64 2.4.7-8 [165 kB] Get: 317 http://deb.debian.org/debian unstable/main amd64 libhwloc-dev amd64 2.11.2-1 [254 kB] Get: 318 http://deb.debian.org/debian unstable/main amd64 libevent-2.1-7t64 amd64 2.1.12-stable-10+b1 [182 kB] Get: 319 http://deb.debian.org/debian unstable/main amd64 libevent-extra-2.1-7t64 amd64 2.1.12-stable-10+b1 [108 kB] Get: 320 http://deb.debian.org/debian unstable/main amd64 libevent-openssl-2.1-7t64 amd64 2.1.12-stable-10+b1 [61.1 kB] Get: 321 http://deb.debian.org/debian unstable/main amd64 libevent-dev amd64 2.1.12-stable-10+b1 [305 kB] Get: 322 http://deb.debian.org/debian unstable/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1+b1 [920 kB] Get: 323 http://deb.debian.org/debian unstable/main amd64 python3-defusedxml all 0.7.1-2 [43.3 kB] Get: 324 http://deb.debian.org/debian unstable/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [326 kB] Get: 325 http://deb.debian.org/debian unstable/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [116 kB] Get: 326 http://deb.debian.org/debian unstable/main amd64 libjs-sphinxdoc all 7.4.7-4 [158 kB] Get: 327 http://deb.debian.org/debian unstable/main amd64 libjson-perl all 4.10000-1 [87.5 kB] Get: 328 http://deb.debian.org/debian unstable/main amd64 sphinx-common all 7.4.7-4 [731 kB] Get: 329 http://deb.debian.org/debian unstable/main amd64 python3-alabaster all 0.7.16-0.1 [27.9 kB] Get: 330 http://deb.debian.org/debian unstable/main amd64 python-babel-localedata all 2.16.0-1 [5696 kB] Get: 331 http://deb.debian.org/debian unstable/main amd64 python3-babel all 2.16.0-1 [114 kB] Get: 332 http://deb.debian.org/debian unstable/main amd64 python3-roman all 4.2-1 [10.4 kB] Get: 333 http://deb.debian.org/debian unstable/main amd64 python3-docutils all 0.21.2+dfsg-2 [403 kB] Get: 334 http://deb.debian.org/debian unstable/main amd64 python3-imagesize all 1.4.1-1 [6688 B] Get: 335 http://deb.debian.org/debian unstable/main amd64 python3-markupsafe amd64 2.1.5-1+b2 [13.9 kB] Get: 336 http://deb.debian.org/debian unstable/main amd64 python3-jinja2 all 3.1.3-1 [119 kB] Get: 337 http://deb.debian.org/debian unstable/main amd64 python3-packaging all 24.2-1 [55.3 kB] Get: 338 http://deb.debian.org/debian unstable/main amd64 python3-pygments all 2.18.0+dfsg-1 [836 kB] Get: 339 http://deb.debian.org/debian unstable/main amd64 python3-certifi all 2024.8.30+dfsg-1 [9576 B] Get: 340 http://deb.debian.org/debian unstable/main amd64 python3-charset-normalizer amd64 3.4.0-1+b1 [140 kB] Get: 341 http://deb.debian.org/debian unstable/main amd64 python3-idna all 3.8-2 [41.6 kB] Get: 342 http://deb.debian.org/debian unstable/main amd64 python3-urllib3 all 2.0.7-2 [111 kB] Get: 343 http://deb.debian.org/debian unstable/main amd64 python3-chardet all 5.2.0+dfsg-1 [107 kB] Get: 344 http://deb.debian.org/debian unstable/main amd64 python3-requests all 2.32.3+dfsg-1 [71.9 kB] Get: 345 http://deb.debian.org/debian unstable/main amd64 python3-snowballstemmer all 2.2.0-4 [58.0 kB] Get: 346 http://deb.debian.org/debian unstable/main amd64 python3-sphinx all 7.4.7-4 [588 kB] Get: 347 http://deb.debian.org/debian unstable/main amd64 libpmix-dev amd64 5.0.4-1 [3972 kB] Get: 348 http://deb.debian.org/debian unstable/main amd64 libjs-jquery-ui all 1.13.2+dfsg-1 [250 kB] Get: 349 http://deb.debian.org/debian unstable/main amd64 openmpi-bin amd64 5.0.5-6 [188 kB] Get: 350 http://deb.debian.org/debian unstable/main amd64 libopenmpi-dev amd64 5.0.5-6 [1087 kB] Get: 351 http://deb.debian.org/debian unstable/main amd64 mpi-default-dev amd64 1.17 [3148 B] Get: 352 http://deb.debian.org/debian unstable/main amd64 libboost-mpi1.83-dev amd64 1.83.0-3.2+b1 [290 kB] Get: 353 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-dev amd64 1.83.0.2+b2 [3680 B] Get: 354 http://deb.debian.org/debian unstable/main amd64 libboost-python1.83.0 amd64 1.83.0-3.2+b1 [320 kB] Get: 355 http://deb.debian.org/debian unstable/main amd64 mpi-default-bin amd64 1.17 [2372 B] Get: 356 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python1.83.0 amd64 1.83.0-3.2+b1 [358 kB] Get: 357 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python1.83-dev amd64 1.83.0-3.2+b1 [237 kB] Get: 358 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python-dev amd64 1.83.0.2+b2 [3712 B] Get: 359 http://deb.debian.org/debian unstable/main amd64 libboost-nowide1.83.0 amd64 1.83.0-3.2+b1 [234 kB] Get: 360 http://deb.debian.org/debian unstable/main amd64 libboost-nowide1.83-dev amd64 1.83.0-3.2+b1 [236 kB] Get: 361 http://deb.debian.org/debian unstable/main amd64 libboost-nowide-dev amd64 1.83.0.2+b2 [3668 B] Get: 362 http://deb.debian.org/debian unstable/main amd64 libboost-numpy1.83.0 amd64 1.83.0-3.2+b1 [242 kB] Get: 363 http://deb.debian.org/debian unstable/main amd64 libboost-numpy1.83-dev amd64 1.83.0-3.2+b1 [246 kB] Get: 364 http://deb.debian.org/debian unstable/main amd64 libboost-numpy-dev amd64 1.83.0.2+b2 [3644 B] Get: 365 http://deb.debian.org/debian unstable/main amd64 libboost-program-options1.83.0 amd64 1.83.0-3.2+b1 [347 kB] Get: 366 http://deb.debian.org/debian unstable/main amd64 libboost-program-options1.83-dev amd64 1.83.0-3.2+b1 [376 kB] Get: 367 http://deb.debian.org/debian unstable/main amd64 libboost-program-options-dev amd64 1.83.0.2+b2 [3612 B] Get: 368 http://deb.debian.org/debian unstable/main amd64 libpython3.12t64 amd64 3.12.7-3 [2153 kB] Get: 369 http://deb.debian.org/debian unstable/main amd64 libexpat1-dev amd64 2.6.4-1 [158 kB] Get: 370 http://deb.debian.org/debian unstable/main amd64 libpython3.12-dev amd64 3.12.7-3 [5124 kB] Get: 371 http://deb.debian.org/debian unstable/main amd64 libpython3-dev amd64 3.12.7-1 [9976 B] Get: 372 http://deb.debian.org/debian unstable/main amd64 python3.12-dev amd64 3.12.7-3 [505 kB] Get: 373 http://deb.debian.org/debian unstable/main amd64 python3-dev amd64 3.12.7-1 [26.1 kB] Get: 374 http://deb.debian.org/debian unstable/main amd64 libboost-python1.83-dev amd64 1.83.0-3.2+b1 [328 kB] Get: 375 http://deb.debian.org/debian unstable/main amd64 libboost-python-dev amd64 1.83.0.2+b2 [3892 B] Get: 376 http://deb.debian.org/debian unstable/main amd64 libboost-random1.83.0 amd64 1.83.0-3.2+b1 [238 kB] Get: 377 http://deb.debian.org/debian unstable/main amd64 libboost-random1.83-dev amd64 1.83.0-3.2+b1 [241 kB] Get: 378 http://deb.debian.org/debian unstable/main amd64 libboost-random-dev amd64 1.83.0.2+b2 [3592 B] Get: 379 http://deb.debian.org/debian unstable/main amd64 libboost-regex-dev amd64 1.83.0.2+b2 [3864 B] Get: 380 http://deb.debian.org/debian unstable/main amd64 libboost-serialization-dev amd64 1.83.0.2+b2 [3832 B] Get: 381 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace1.83.0 amd64 1.83.0-3.2+b1 [283 kB] Get: 382 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace1.83-dev amd64 1.83.0-3.2+b1 [245 kB] Get: 383 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace-dev amd64 1.83.0.2+b2 [3592 B] Get: 384 http://deb.debian.org/debian unstable/main amd64 libboost-system-dev amd64 1.83.0.2+b2 [3736 B] Get: 385 http://deb.debian.org/debian unstable/main amd64 libboost-test-dev amd64 1.83.0.2+b2 [3628 B] Get: 386 http://deb.debian.org/debian unstable/main amd64 libboost-thread-dev amd64 1.83.0.2+b2 [3624 B] Get: 387 http://deb.debian.org/debian unstable/main amd64 libboost-timer1.83.0 amd64 1.83.0-3.2+b1 [235 kB] Get: 388 http://deb.debian.org/debian unstable/main amd64 libboost-timer1.83-dev amd64 1.83.0-3.2+b1 [237 kB] Get: 389 http://deb.debian.org/debian unstable/main amd64 libboost-timer-dev amd64 1.83.0.2+b2 [3716 B] Get: 390 http://deb.debian.org/debian unstable/main amd64 libboost1.83-tools-dev amd64 1.83.0-3.2+b1 [1529 kB] Get: 391 http://deb.debian.org/debian unstable/main amd64 libboost-tools-dev amd64 1.83.0.2+b2 [3768 B] Get: 392 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure1.83.0 amd64 1.83.0-3.2+b1 [245 kB] Get: 393 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure1.83-dev amd64 1.83.0-3.2+b1 [249 kB] Get: 394 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure-dev amd64 1.83.0.2+b2 [3688 B] Get: 395 http://deb.debian.org/debian unstable/main amd64 libboost-url1.83.0 amd64 1.83.0-3.2+b1 [336 kB] Get: 396 http://deb.debian.org/debian unstable/main amd64 libboost-url1.83-dev amd64 1.83.0-3.2+b1 [421 kB] Get: 397 http://deb.debian.org/debian unstable/main amd64 libboost-url-dev amd64 1.83.0.2+b2 [3732 B] Get: 398 http://deb.debian.org/debian unstable/main amd64 libboost-wave1.83.0 amd64 1.83.0-3.2+b1 [437 kB] Get: 399 http://deb.debian.org/debian unstable/main amd64 libboost-wave1.83-dev amd64 1.83.0-3.2+b1 [486 kB] Get: 400 http://deb.debian.org/debian unstable/main amd64 libboost-wave-dev amd64 1.83.0.2+b2 [3624 B] Get: 401 http://deb.debian.org/debian unstable/main amd64 libboost-all-dev amd64 1.83.0.2+b2 [3936 B] Get: 402 http://deb.debian.org/debian unstable/main amd64 libbrotli-dev amd64 1.1.0-2+b6 [316 kB] Get: 403 http://deb.debian.org/debian unstable/main amd64 libbz2-dev amd64 1.0.8-6 [31.4 kB] Get: 404 http://deb.debian.org/debian unstable/main amd64 libcairo-gobject2 amd64 1.18.2-2 [130 kB] Get: 405 http://deb.debian.org/debian unstable/main amd64 liblzo2-2 amd64 2.10-3+b1 [55.1 kB] Get: 406 http://deb.debian.org/debian unstable/main amd64 libcairo-script-interpreter2 amd64 1.18.2-2 [58.8 kB] Get: 407 http://deb.debian.org/debian unstable/main amd64 libpng-dev amd64 1.6.44-2 [366 kB] Get: 408 http://deb.debian.org/debian unstable/main amd64 libfreetype-dev amd64 2.13.3+dfsg-1 [622 kB] Get: 409 http://deb.debian.org/debian unstable/main amd64 libpkgconf3 amd64 1.8.1-4 [36.4 kB] Get: 410 http://deb.debian.org/debian unstable/main amd64 pkgconf-bin amd64 1.8.1-4 [30.2 kB] Get: 411 http://deb.debian.org/debian unstable/main amd64 pkgconf amd64 1.8.1-4 [26.2 kB] Get: 412 http://deb.debian.org/debian unstable/main amd64 libfontconfig-dev amd64 2.15.0-1.1+b1 [414 kB] Get: 413 http://deb.debian.org/debian unstable/main amd64 libffi-dev amd64 3.4.6-1 [60.6 kB] Get: 414 http://deb.debian.org/debian unstable/main amd64 libsepol-dev amd64 3.7-1 [370 kB] Get: 415 http://deb.debian.org/debian unstable/main amd64 libpcre2-16-0 amd64 10.44-4 [261 kB] Get: 416 http://deb.debian.org/debian unstable/main amd64 libpcre2-32-0 amd64 10.44-4 [248 kB] Get: 417 http://deb.debian.org/debian unstable/main amd64 libpcre2-posix3 amd64 10.44-4 [60.3 kB] Get: 418 http://deb.debian.org/debian unstable/main amd64 libpcre2-dev amd64 10.44-4 [790 kB] Get: 419 http://deb.debian.org/debian unstable/main amd64 libselinux1-dev amd64 3.7-3+b1 [160 kB] Get: 420 http://deb.debian.org/debian unstable/main amd64 libmount-dev amd64 2.40.2-11 [29.0 kB] Get: 421 http://deb.debian.org/debian unstable/main amd64 libsysprof-capture-4-dev amd64 47.1-1 [47.6 kB] Get: 422 http://deb.debian.org/debian unstable/main amd64 libgio-2.0-dev amd64 2.82.2-3 [1675 kB] Get: 423 http://deb.debian.org/debian unstable/main amd64 libglib2.0-data all 2.82.2-3 [1275 kB] Get: 424 http://deb.debian.org/debian unstable/main amd64 libglib2.0-bin amd64 2.82.2-3 [127 kB] Get: 425 http://deb.debian.org/debian unstable/main amd64 libgio-2.0-dev-bin amd64 2.82.2-3 [163 kB] Get: 426 http://deb.debian.org/debian unstable/main amd64 libglib2.0-dev-bin amd64 2.82.2-3 [51.5 kB] Get: 427 http://deb.debian.org/debian unstable/main amd64 libglib2.0-dev amd64 2.82.2-3 [52.3 kB] Get: 428 http://deb.debian.org/debian unstable/main amd64 libpixman-1-dev amd64 0.44.0-3 [11.4 kB] Get: 429 http://deb.debian.org/debian unstable/main amd64 xorg-sgml-doctools all 1:1.11-1.1 [22.1 kB] Get: 430 http://deb.debian.org/debian unstable/main amd64 x11proto-dev all 2024.1-1 [603 kB] Get: 431 http://deb.debian.org/debian unstable/main amd64 x11proto-core-dev all 2024.1-1 [3312 B] Get: 432 http://deb.debian.org/debian unstable/main amd64 libice-dev amd64 2:1.1.1-1 [73.8 kB] Get: 433 http://deb.debian.org/debian unstable/main amd64 libsm-dev amd64 2:1.2.4-1 [37.7 kB] Get: 434 http://deb.debian.org/debian unstable/main amd64 libxau-dev amd64 1:1.0.11-1 [23.6 kB] Get: 435 http://deb.debian.org/debian unstable/main amd64 libxdmcp-dev amd64 1:1.1.5-1 [44.3 kB] Get: 436 http://deb.debian.org/debian unstable/main amd64 xtrans-dev all 1.4.0-1 [98.7 kB] Get: 437 http://deb.debian.org/debian unstable/main amd64 libxcb1-dev amd64 1.17.0-2+b1 [181 kB] Get: 438 http://deb.debian.org/debian unstable/main amd64 libx11-dev amd64 2:1.8.10-2 [891 kB] Get: 439 http://deb.debian.org/debian unstable/main amd64 libxcb-render0-dev amd64 1.17.0-2+b1 [118 kB] Get: 440 http://deb.debian.org/debian unstable/main amd64 libxcb-shm0-dev amd64 1.17.0-2+b1 [108 kB] Get: 441 http://deb.debian.org/debian unstable/main amd64 libxext-dev amd64 2:1.3.4-1+b2 [104 kB] Get: 442 http://deb.debian.org/debian unstable/main amd64 libxrender-dev amd64 1:0.9.10-1.1+b2 [35.8 kB] Get: 443 http://deb.debian.org/debian unstable/main amd64 libcairo2-dev amd64 1.18.2-2 [43.0 kB] Get: 444 http://deb.debian.org/debian unstable/main amd64 libcloudproviders0 amd64 0.3.6-1+b1 [29.2 kB] Get: 445 http://deb.debian.org/debian unstable/main amd64 libcolord2 amd64 1.4.7-1+b2 [140 kB] Get: 446 http://deb.debian.org/debian unstable/main amd64 libcommons-parent-java all 56-1 [10.8 kB] Get: 447 http://deb.debian.org/debian unstable/main amd64 libcommons-logging-java all 1.3.0-1 [68.6 kB] Get: 448 http://deb.debian.org/debian unstable/main amd64 libcoordgen3 amd64 3.0.2-1+b2 [225 kB] Get: 449 http://deb.debian.org/debian unstable/main amd64 libcoordgen-dev amd64 3.0.2-1+b2 [46.9 kB] Get: 450 http://deb.debian.org/debian unstable/main amd64 libdrm-intel1 amd64 2.4.123-1 [63.7 kB] Get: 451 http://deb.debian.org/debian unstable/main amd64 libdrm-radeon1 amd64 2.4.123-1 [22.3 kB] Get: 452 http://deb.debian.org/debian unstable/main amd64 libeigen3-dev all 3.4.0-4 [1041 kB] Get: 453 http://deb.debian.org/debian unstable/main amd64 libepoxy0 amd64 1.5.10-2 [193 kB] Get: 454 http://deb.debian.org/debian unstable/main amd64 libfontbox-java all 1:1.8.16-5 [211 kB] Get: 455 http://deb.debian.org/debian unstable/main amd64 libwayland-server0 amd64 1.23.0-1+b1 [34.2 kB] Get: 456 http://deb.debian.org/debian unstable/main amd64 libxcb-randr0 amd64 1.17.0-2+b1 [117 kB] Get: 457 http://deb.debian.org/debian unstable/main amd64 libglapi-mesa amd64 24.2.7-1 [37.9 kB] Get: 458 http://deb.debian.org/debian unstable/main amd64 libsensors-config all 1:3.6.0-10 [14.6 kB] Get: 459 http://deb.debian.org/debian unstable/main amd64 libsensors5 amd64 1:3.6.0-10+b1 [35.1 kB] Get: 460 http://deb.debian.org/debian unstable/main amd64 libx11-xcb1 amd64 2:1.8.10-2 [241 kB] Get: 461 http://deb.debian.org/debian unstable/main amd64 libxcb-dri2-0 amd64 1.17.0-2+b1 [107 kB] Get: 462 http://deb.debian.org/debian unstable/main amd64 libxcb-dri3-0 amd64 1.17.0-2+b1 [107 kB] Get: 463 http://deb.debian.org/debian unstable/main amd64 libxcb-present0 amd64 1.17.0-2+b1 [106 kB] Get: 464 http://deb.debian.org/debian unstable/main amd64 libxcb-sync1 amd64 1.17.0-2+b1 [109 kB] Get: 465 http://deb.debian.org/debian unstable/main amd64 libxcb-xfixes0 amd64 1.17.0-2+b1 [109 kB] Get: 466 http://deb.debian.org/debian unstable/main amd64 libxshmfence1 amd64 1.3-1+b2 [8848 B] Get: 467 http://deb.debian.org/debian unstable/main amd64 mesa-libgallium amd64 24.2.7-1 [9186 kB] Get: 468 http://deb.debian.org/debian unstable/main amd64 libgbm1 amd64 24.2.7-1 [42.8 kB] Get: 469 http://deb.debian.org/debian unstable/main amd64 libglvnd0 amd64 1.7.0-1+b2 [52.0 kB] Get: 470 http://deb.debian.org/debian unstable/main amd64 libxcb-glx0 amd64 1.17.0-2+b1 [122 kB] Get: 471 http://deb.debian.org/debian unstable/main amd64 libxfixes3 amd64 1:6.0.0-2+b2 [20.3 kB] Get: 472 http://deb.debian.org/debian unstable/main amd64 libxxf86vm1 amd64 1:1.1.4-1+b3 [19.3 kB] Get: 473 http://deb.debian.org/debian unstable/main amd64 libvulkan1 amd64 1.3.296.0-1 [126 kB] Get: 474 http://deb.debian.org/debian unstable/main amd64 libgl1-mesa-dri amd64 24.2.7-1 [43.9 kB] Get: 475 http://deb.debian.org/debian unstable/main amd64 libglx-mesa0 amd64 24.2.7-1 [154 kB] Get: 476 http://deb.debian.org/debian unstable/main amd64 libglx0 amd64 1.7.0-1+b2 [34.9 kB] Get: 477 http://deb.debian.org/debian unstable/main amd64 libgl1 amd64 1.7.0-1+b2 [89.5 kB] Get: 478 http://deb.debian.org/debian unstable/main amd64 libglx-dev amd64 1.7.0-1+b2 [15.8 kB] Get: 479 http://deb.debian.org/debian unstable/main amd64 libgl-dev amd64 1.7.0-1+b2 [101 kB] Get: 480 http://deb.debian.org/debian unstable/main amd64 libopengl0 amd64 1.7.0-1+b2 [30.9 kB] Get: 481 http://deb.debian.org/debian unstable/main amd64 libglu1-mesa amd64 9.0.2-1.1+b2 [185 kB] Get: 482 http://deb.debian.org/debian unstable/main amd64 libopengl-dev amd64 1.7.0-1+b2 [5388 B] Get: 483 http://deb.debian.org/debian unstable/main amd64 libglu1-mesa-dev amd64 9.0.2-1.1+b2 [223 kB] Get: 484 http://deb.debian.org/debian unstable/main amd64 libwayland-client0 amd64 1.23.0-1+b1 [26.6 kB] Get: 485 http://deb.debian.org/debian unstable/main amd64 libwayland-cursor0 amd64 1.23.0-1+b1 [11.7 kB] Get: 486 http://deb.debian.org/debian unstable/main amd64 libwayland-egl1 amd64 1.23.0-1+b1 [5664 B] Get: 487 http://deb.debian.org/debian unstable/main amd64 libxcomposite1 amd64 1:0.4.6-1 [16.3 kB] Get: 488 http://deb.debian.org/debian unstable/main amd64 libxcursor1 amd64 1:1.2.2-1+b1 [37.6 kB] Get: 489 http://deb.debian.org/debian unstable/main amd64 libxdamage1 amd64 1:1.1.6-1+b2 [15.5 kB] Get: 490 http://deb.debian.org/debian unstable/main amd64 libxinerama1 amd64 2:1.1.4-3+b2 [16.0 kB] Get: 491 http://deb.debian.org/debian unstable/main amd64 xkb-data all 2.42-1 [790 kB] Get: 492 http://deb.debian.org/debian unstable/main amd64 libxkbcommon0 amd64 1.7.0-1 [113 kB] Get: 493 http://deb.debian.org/debian unstable/main amd64 libxrandr2 amd64 2:1.5.4-1+b1 [36.3 kB] Get: 494 http://deb.debian.org/debian unstable/main amd64 libgtk-3-common all 3.24.43-4 [4657 kB] Get: 495 http://deb.debian.org/debian unstable/main amd64 libgtk-3-0t64 amd64 3.24.43-4 [2754 kB] Get: 496 http://deb.debian.org/debian unstable/main amd64 libinchi1.07 amd64 1.07.1+dfsg-5 [556 kB] Get: 497 http://deb.debian.org/debian unstable/main amd64 libinchi-dev amd64 1.07.1+dfsg-5 [19.5 kB] Get: 498 http://deb.debian.org/debian unstable/main amd64 libkpathsea6 amd64 2024.20240313.70630+ds-5 [157 kB] Get: 499 http://deb.debian.org/debian unstable/main amd64 libmaeparser1 amd64 1.3.1-1+b2 [94.0 kB] Get: 500 http://deb.debian.org/debian unstable/main amd64 libmaeparser-dev amd64 1.3.1-1+b2 [13.7 kB] Get: 501 http://deb.debian.org/debian unstable/main amd64 libmpfi0 amd64 1.5.4+ds-4 [35.5 kB] Get: 502 http://deb.debian.org/debian unstable/main amd64 libnotify4 amd64 0.8.3-1+b2 [25.9 kB] Get: 503 http://deb.debian.org/debian unstable/main amd64 libpaper-utils amd64 1.1.29+b2 [9236 B] Get: 504 http://deb.debian.org/debian unstable/main amd64 libpdfbox-java all 1:1.8.16-5 [5527 kB] Get: 505 http://deb.debian.org/debian unstable/main amd64 libperl-dev amd64 5.40.0-8 [1114 kB] Get: 506 http://deb.debian.org/debian unstable/main amd64 libpotrace0 amd64 1.16-2+b2 [25.6 kB] Get: 507 http://deb.debian.org/debian unstable/main amd64 libptexenc1 amd64 2024.20240313.70630+ds-5 [49.1 kB] Get: 508 http://deb.debian.org/debian unstable/main amd64 libpython3.13-stdlib amd64 3.13.0-2 [1992 kB] Get: 509 http://deb.debian.org/debian unstable/main amd64 libsynctex2 amd64 2024.20240313.70630+ds-5 [62.7 kB] Get: 510 http://deb.debian.org/debian unstable/main amd64 libteckit0 amd64 2.5.12+ds1-1+b1 [341 kB] Get: 511 http://deb.debian.org/debian unstable/main amd64 libtexlua53-5 amd64 2024.20240313.70630+ds-5 [114 kB] Get: 512 http://deb.debian.org/debian unstable/main amd64 libwxbase3.2-1t64 amd64 3.2.6+dfsg-2 [1041 kB] Get: 513 http://deb.debian.org/debian unstable/main amd64 libxtst6 amd64 2:1.2.3-1.1+b2 [25.9 kB] Get: 514 http://deb.debian.org/debian unstable/main amd64 libwxgtk3.2-1t64 amd64 3.2.6+dfsg-2 [4695 kB] Get: 515 http://deb.debian.org/debian unstable/main amd64 libwxgtk-gl3.2-1t64 amd64 3.2.6+dfsg-2 [84.1 kB] Get: 516 http://deb.debian.org/debian unstable/main amd64 wx-common amd64 3.2.6+dfsg-2 [119 kB] Get: 517 http://deb.debian.org/debian unstable/main amd64 wx3.2-headers all 3.2.6+dfsg-2 [1127 kB] Get: 518 http://deb.debian.org/debian unstable/main amd64 libwxgtk3.2-dev amd64 3.2.6+dfsg-2 [80.4 kB] Get: 519 http://deb.debian.org/debian unstable/main amd64 libxml2-dev amd64 2.12.7+dfsg+really2.9.14-0.2+b1 [795 kB] Get: 520 http://deb.debian.org/debian unstable/main amd64 libzzip-0-13t64 amd64 0.13.72+dfsg.1-1.3 [56.2 kB] Get: 521 http://deb.debian.org/debian unstable/main amd64 tex-common all 6.18 [32.5 kB] Get: 522 http://deb.debian.org/debian unstable/main amd64 preview-latex-style all 13.2-1 [350 kB] Get: 523 http://deb.debian.org/debian unstable/main amd64 python3.13 amd64 3.13.0-2 [730 kB] Get: 524 http://deb.debian.org/debian unstable/main amd64 python3-all amd64 3.12.7-1 [1052 B] Get: 525 http://deb.debian.org/debian unstable/main amd64 rapidjson-dev all 1.1.0+dfsg2-7.3 [98.0 kB] Get: 526 http://deb.debian.org/debian unstable/main amd64 swig amd64 4.2.1-1 [1437 kB] Get: 527 http://deb.debian.org/debian unstable/main amd64 t1utils amd64 1.41-4 [62.1 kB] Get: 528 http://deb.debian.org/debian unstable/main amd64 texlive-binaries amd64 2024.20240313.70630+ds-5 [8492 kB] Get: 529 http://deb.debian.org/debian unstable/main amd64 xdg-utils all 1.1.3-4.1 [75.5 kB] Get: 530 http://deb.debian.org/debian unstable/main amd64 texlive-base all 2024.20241115-1 [22.7 MB] Get: 531 http://deb.debian.org/debian unstable/main amd64 texlive-latex-base all 2024.20241115-1 [1278 kB] Get: 532 http://deb.debian.org/debian unstable/main amd64 texlive-latex-recommended all 2024.20241115-1 [8757 kB] Get: 533 http://deb.debian.org/debian unstable/main amd64 texlive-pictures all 2024.20241115-1 [17.0 MB] Get: 534 http://deb.debian.org/debian unstable/main amd64 texlive-latex-extra all 2024.20241115-1 [24.6 MB] Fetched 434 MB in 43s (10.0 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libapparmor1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19965 files and directories currently installed.) Preparing to unpack .../libapparmor1_3.1.7-1+b3_amd64.deb ... Unpacking libapparmor1:amd64 (3.1.7-1+b3) ... Selecting previously unselected package libsystemd-shared:amd64. Preparing to unpack .../libsystemd-shared_257~rc2-3_amd64.deb ... Unpacking libsystemd-shared:amd64 (257~rc2-3) ... Selecting previously unselected package systemd. Preparing to unpack .../systemd_257~rc2-3_amd64.deb ... Unpacking systemd (257~rc2-3) ... Setting up libapparmor1:amd64 (3.1.7-1+b3) ... Setting up libsystemd-shared:amd64 (257~rc2-3) ... Setting up systemd (257~rc2-3) ... Created symlink '/etc/systemd/system/getty.target.wants/getty@tty1.service' -> '/usr/lib/systemd/system/getty@.service'. Created symlink '/etc/systemd/system/multi-user.target.wants/remote-fs.target' -> '/usr/lib/systemd/system/remote-fs.target'. Created symlink '/etc/systemd/system/sysinit.target.wants/systemd-pstore.service' -> '/usr/lib/systemd/system/systemd-pstore.service'. Initializing machine ID from random generator. Creating group 'systemd-journal' with GID 999. Creating group 'systemd-network' with GID 998. Creating user 'systemd-network' (systemd Network Management) with UID 998 and GID 998. /usr/lib/tmpfiles.d/legacy.conf:13: Duplicate line for path "/run/lock", ignoring. Selecting previously unselected package systemd-sysv. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20921 files and directories currently installed.) Preparing to unpack .../00-systemd-sysv_257~rc2-3_amd64.deb ... Unpacking systemd-sysv (257~rc2-3) ... Selecting previously unselected package libdbus-1-3:amd64. Preparing to unpack .../01-libdbus-1-3_1.14.10-6_amd64.deb ... Unpacking libdbus-1-3:amd64 (1.14.10-6) ... Selecting previously unselected package dbus-bin. Preparing to unpack .../02-dbus-bin_1.14.10-6_amd64.deb ... Unpacking dbus-bin (1.14.10-6) ... Selecting previously unselected package dbus-session-bus-common. Preparing to unpack .../03-dbus-session-bus-common_1.14.10-6_all.deb ... Unpacking dbus-session-bus-common (1.14.10-6) ... Selecting previously unselected package libexpat1:amd64. Preparing to unpack .../04-libexpat1_2.6.4-1_amd64.deb ... Unpacking libexpat1:amd64 (2.6.4-1) ... Selecting previously unselected package dbus-daemon. Preparing to unpack .../05-dbus-daemon_1.14.10-6_amd64.deb ... Unpacking dbus-daemon (1.14.10-6) ... Selecting previously unselected package dbus-system-bus-common. Preparing to unpack .../06-dbus-system-bus-common_1.14.10-6_all.deb ... Unpacking dbus-system-bus-common (1.14.10-6) ... Selecting previously unselected package dbus. Preparing to unpack .../07-dbus_1.14.10-6_amd64.deb ... Unpacking dbus (1.14.10-6) ... Selecting previously unselected package poppler-data. Preparing to unpack .../08-poppler-data_0.4.12-1_all.deb ... Unpacking poppler-data (0.4.12-1) ... Selecting previously unselected package libpython3.12-minimal:amd64. Preparing to unpack .../09-libpython3.12-minimal_3.12.7-3_amd64.deb ... Unpacking libpython3.12-minimal:amd64 (3.12.7-3) ... Selecting previously unselected package python3.12-minimal. Preparing to unpack .../10-python3.12-minimal_3.12.7-3_amd64.deb ... Unpacking python3.12-minimal (3.12.7-3) ... Setting up libpython3.12-minimal:amd64 (3.12.7-3) ... Setting up libexpat1:amd64 (2.6.4-1) ... Setting up python3.12-minimal (3.12.7-3) ... Selecting previously unselected package python3-minimal. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 21867 files and directories currently installed.) Preparing to unpack .../00-python3-minimal_3.12.7-1_amd64.deb ... Unpacking python3-minimal (3.12.7-1) ... Selecting previously unselected package media-types. Preparing to unpack .../01-media-types_10.1.0_all.deb ... Unpacking media-types (10.1.0) ... Selecting previously unselected package netbase. Preparing to unpack .../02-netbase_6.4_all.deb ... Unpacking netbase (6.4) ... Selecting previously unselected package tzdata. Preparing to unpack .../03-tzdata_2024b-3_all.deb ... Unpacking tzdata (2024b-3) ... Selecting previously unselected package libkrb5support0:amd64. Preparing to unpack .../04-libkrb5support0_1.21.3-3_amd64.deb ... Unpacking libkrb5support0:amd64 (1.21.3-3) ... Selecting previously unselected package libcom-err2:amd64. Preparing to unpack .../05-libcom-err2_1.47.1-1+b1_amd64.deb ... Unpacking libcom-err2:amd64 (1.47.1-1+b1) ... Selecting previously unselected package libk5crypto3:amd64. Preparing to unpack .../06-libk5crypto3_1.21.3-3_amd64.deb ... Unpacking libk5crypto3:amd64 (1.21.3-3) ... Selecting previously unselected package libkeyutils1:amd64. Preparing to unpack .../07-libkeyutils1_1.6.3-4_amd64.deb ... Unpacking libkeyutils1:amd64 (1.6.3-4) ... Selecting previously unselected package libkrb5-3:amd64. Preparing to unpack .../08-libkrb5-3_1.21.3-3_amd64.deb ... Unpacking libkrb5-3:amd64 (1.21.3-3) ... Selecting previously unselected package libgssapi-krb5-2:amd64. Preparing to unpack .../09-libgssapi-krb5-2_1.21.3-3_amd64.deb ... Unpacking libgssapi-krb5-2:amd64 (1.21.3-3) ... Selecting previously unselected package libtirpc-common. Preparing to unpack .../10-libtirpc-common_1.3.4+ds-1.3_all.deb ... Unpacking libtirpc-common (1.3.4+ds-1.3) ... Selecting previously unselected package libtirpc3t64:amd64. Preparing to unpack .../11-libtirpc3t64_1.3.4+ds-1.3+b1_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libtirpc.so.3 to /lib/x86_64-linux-gnu/libtirpc.so.3.usr-is-merged by libtirpc3t64' Adding 'diversion of /lib/x86_64-linux-gnu/libtirpc.so.3.0.0 to /lib/x86_64-linux-gnu/libtirpc.so.3.0.0.usr-is-merged by libtirpc3t64' Unpacking libtirpc3t64:amd64 (1.3.4+ds-1.3+b1) ... Selecting previously unselected package libnsl2:amd64. Preparing to unpack .../12-libnsl2_1.3.0-3+b3_amd64.deb ... Unpacking libnsl2:amd64 (1.3.0-3+b3) ... Selecting previously unselected package readline-common. Preparing to unpack .../13-readline-common_8.2-5_all.deb ... Unpacking readline-common (8.2-5) ... Selecting previously unselected package libreadline8t64:amd64. Preparing to unpack .../14-libreadline8t64_8.2-5_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.2-5) ... Selecting previously unselected package libpython3.12-stdlib:amd64. Preparing to unpack .../15-libpython3.12-stdlib_3.12.7-3_amd64.deb ... Unpacking libpython3.12-stdlib:amd64 (3.12.7-3) ... Selecting previously unselected package python3.12. Preparing to unpack .../16-python3.12_3.12.7-3_amd64.deb ... Unpacking python3.12 (3.12.7-3) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../17-libpython3-stdlib_3.12.7-1_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.12.7-1) ... Setting up python3-minimal (3.12.7-1) ... Selecting previously unselected package python3. (Reading database ... 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Setting up x11-common (1:7.7+23.1) ... Running in chroot, ignoring request. Setting up X socket directories... /tmp/.X11-unix /tmp/.ICE-unix. Setting up libsensors-config (1:3.6.0-10) ... Setting up libpsl5t64:amd64 (0.21.2-1.1+b1) ... Setting up libnghttp2-14:amd64 (1.64.0-1) ... Setting up libibumad3:amd64 (52.0-2+b1) ... Setting up libdeflate0:amd64 (1.22-1) ... Setting up libboost-thread1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up gettext-base (0.22.5-2) ... Setting up m4 (1.4.19-4) ... Setting up libevent-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up xkb-data (2.42-1) ... Setting up liblzo2-2:amd64 (2.10-3+b1) ... Setting up libperl-dev:amd64 (5.40.0-8) ... Setting up libxcb-shm0:amd64 (1.17.0-2+b1) ... Setting up libibmad5:amd64 (52.0-2+b1) ... Setting up libcom-err2:amd64 (1.47.1-1+b1) ... Setting up file (1:5.45-3+b1) ... Setting up libboost-filesystem1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libffi-dev:amd64 (3.4.6-1) ... Setting up libjbig0:amd64 (2.1-6.1+b2) ... Setting up libboost-url1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libpcre2-16-0:amd64 (10.44-4) ... Setting up libopengl0:amd64 (1.7.0-1+b2) ... Setting up libelf1t64:amd64 (0.192-4) ... Setting up python-babel-localedata (2.16.0-1) ... Setting up rapidjson-dev (1.1.0+dfsg2-7.3) ... Setting up poppler-data (0.4.12-1) ... Setting up libkrb5support0:amd64 (1.21.3-3) ... Setting up libmaeparser1:amd64 (1.3.1-1+b2) ... Setting up libsasl2-modules-db:amd64 (2.1.28+dfsg1-8) ... Setting up tzdata (2024b-3) ... Current default time zone: 'Etc/UTC' Local time is now: Mon Nov 25 08:21:14 UTC 2024. Universal Time is now: Mon Nov 25 08:21:14 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libboost-atomic1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libxcb-present0:amd64 (1.17.0-2+b1) ... Setting up libsysprof-capture-4-dev:amd64 (47.1-1) ... Setting up libpython3.13-minimal:amd64 (3.13.0-2) ... Setting up libboost-serialization1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up xtrans-dev (1.4.0-1) ... Setting up libboost-numpy1.83.0 (1.83.0-3.2+b1) ... Setting up libfontenc1:amd64 (1:1.1.8-1+b1) ... Setting up autotools-dev (20220109.1) ... Setting up libz3-4:amd64 (4.13.3-1) ... Setting up libpcre2-32-0:amd64 (10.44-4) ... Setting up libglib2.0-0t64:amd64 (2.82.2-3) ... Setting up libglib2.0-data (2.82.2-3) ... Setting up libpkgconf3:amd64 (1.8.1-4) ... Setting up libmunge2:amd64 (0.5.15-4+b1) ... Setting up libexpat1-dev:amd64 (2.6.4-1) ... Setting up libjpeg62-turbo:amd64 (1:2.1.5-3+b1) ... Setting up libzzip-0-13t64:amd64 (0.13.72+dfsg.1-1.3) ... Setting up libboost-program-options-dev:amd64 (1.83.0.2+b2) ... Setting up libx11-data (2:1.8.10-2) ... Setting up libsvtav1enc2:amd64 (2.2.1+dfsg-2) ... Setting up libepoxy0:amd64 (1.5.10-2) ... Setting up libboost-chrono1.83.0t64:amd64 (1.83.0-3.2+b1) ... Setting up libxcb-sync1:amd64 (1.17.0-2+b1) ... Setting up libjbig2dec0:amd64 (0.20-1+b3) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2+b5) ... Setting up libteckit0:amd64 (2.5.12+ds1-1+b1) ... Setting up libjsoncpp26:amd64 (1.9.6-3) ... Setting up uuid-dev:amd64 (2.40.2-11) ... Setting up libpathplan4:amd64 (2.42.4-2+b1) ... Setting up libapache-pom-java (33-2) ... Setting up libavahi-common-data:amd64 (0.8-13+b3) ... Setting up libann0 (1.1.2+doc-9+b1) ... Setting up libdbus-1-3:amd64 (1.14.10-6) ... Setting up xfonts-encodings (1:1.0.4-2.2) ... Setting up libfribidi0:amd64 (1.0.15-1) ... Setting up t1utils (1.41-4) ... Setting up libtexlua53-5:amd64 (2024.20240313.70630+ds-5) ... Setting up libimagequant0:amd64 (2.18.0-1+b2) ... Setting up libproc2-0:amd64 (2:4.0.4-6) ... Setting up libboost-nowide1.83-dev (1.83.0-3.2+b1) ... Setting up libpng16-16t64:amd64 (1.6.44-2) ... Setting up libhwloc15:amd64 (2.11.2-1) ... Setting up libboost-stacktrace1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libidn12:amd64 (1.42-2+b1) ... Setting up autopoint (0.22.5-2) ... Setting up libboost-numpy1.83-dev (1.83.0-3.2+b1) ... Setting up libmpfi0:amd64 (1.5.4+ds-4) ... Setting up icu-devtools (72.1-5+b1) ... Setting up libsepol-dev:amd64 (3.7-1) ... Setting up pkgconf-bin (1.8.1-4) ... Setting up libsensors5:amd64 (1:3.6.0-10+b1) ... Setting up libk5crypto3:amd64 (1.21.3-3) ... Setting up libltdl7:amd64 (2.4.7-8) ... Setting up libglapi-mesa:amd64 (24.2.7-1) ... Setting up wx3.2-headers (3.2.6+dfsg-2) ... Setting up libboost-test1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libkpathsea6:amd64 (2024.20240313.70630+ds-5) ... Setting up libsasl2-2:amd64 (2.1.28+dfsg1-8) ... Setting up libgfortran5:amd64 (14.2.0-8) ... Setting up libboost-fiber1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libvulkan1:amd64 (1.3.296.0-1) ... Setting up libboost-atomic1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up autoconf (2.72-3) ... Setting up libwebp7:amd64 (1.4.0-0.1+b1) ... Setting up libxcb-dri2-0:amd64 (1.17.0-2+b1) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1+b1) ... Setting up libboost-atomic-dev:amd64 (1.83.0.2+b2) ... Setting up libnuma1:amd64 (2.0.18-1+b1) ... Setting up libpcre2-posix3:amd64 (10.44-4) ... Setting up dwz (0.15-1+b1) ... Setting up libdav1d7:amd64 (1.5.0-1+b1) ... Setting up sensible-utils (0.0.24) ... Setting up ocl-icd-libopencl1:amd64 (2.3.2-1+b2) ... Setting up libxshmfence1:amd64 (1.3-1+b2) ... Setting up libboost-exception1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up at-spi2-common (2.54.0-1) ... Setting up libtiff6:amd64 (4.5.1+git230720-5) ... Setting up libxcb-randr0:amd64 (1.17.0-2+b1) ... Setting up libboost-stacktrace-dev:amd64 (1.83.0.2+b2) ... Setting up dbus-session-bus-common (1.14.10-6) ... Setting up librav1e0.7:amd64 (0.7.1-7+b2) ... Setting up libuchardet0:amd64 (0.0.8-1+b2) ... Setting up procps (2:4.0.4-6) ... Setting up libjson-perl (4.10000-1) ... Setting up libnl-3-200:amd64 (3.7.0-0.3+b1) ... Setting up libboost-graph1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libpsm2-2 (11.2.185-2.1) ... Setting up openmpi-common (5.0.5-6) ... Setting up fonts-lmodern (2.005-1) ... Setting up libboost-container1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libopenjp2-7:amd64 (2.5.0-2+b4) ... Setting up python3.13-minimal (3.13.0-2) ... Setting up libx11-6:amd64 (2:1.8.10-2) ... Setting up libthai-data (0.1.29-2) ... Setting up xorg-sgml-doctools (1:1.11-1.1) ... Setting up netbase (6.4) ... Setting up libabsl20230802:amd64 (20230802.1-4) ... Setting up libgts-0.7-5t64:amd64 (0.7.6+darcs121130-5.2+b1) ... Setting up sgml-base (1.31) ... Setting up libboost-type-erasure1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up cmake-data (3.31.1-1) ... Setting up librhash1:amd64 (1.4.5-1) ... Setting up libcdt5:amd64 (2.42.4-2+b1) ... Setting up libkrb5-3:amd64 (1.21.3-3) ... Setting up libcgraph6:amd64 (2.42.4-2+b1) ... Setting up libboost-dev:amd64 (1.83.0.2+b2) ... Setting up libevent-core-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libglu1-mesa:amd64 (9.0.2-1.1+b2) ... Setting up libwayland-egl1:amd64 (1.23.0-1+b1) ... Setting up libboost-system1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libpsm-infinipath1 (3.3+20.604758e7-6.3) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up libssh2-1t64:amd64 (1.11.1-1) ... Setting up libboost-math1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libopengl-dev:amd64 (1.7.0-1+b2) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up libcoordgen3:amd64 (3.0.2-1+b2) ... Setting up dbus-system-bus-common (1.14.10-6) ... useradd: Warning: missing or non-executable shell '/usr/sbin/nologin' Setting up libfido2-1:amd64 (1.15.0-1+b1) ... Setting up libde265-0:amd64 (1.0.15-1+b2) ... Setting up openssl (3.3.2-2) ... Setting up libinchi1.07 (1.07.1+dfsg-5) ... Setting up libdrm-common (2.4.123-1) ... Setting up libyuv0:amd64 (0.0.1897.20241115-1) ... Setting up libxcomposite1:amd64 (1:0.4.6-1) ... Setting up readline-common (8.2-5) ... Setting up libicu-dev:amd64 (72.1-5+b1) ... Setting up libxml2:amd64 (2.12.7+dfsg+really2.9.14-0.2+b1) ... Setting up xdg-utils (1.1.3-4.1) ... update-alternatives: using /usr/bin/xdg-open to provide /usr/bin/open (open) in auto mode Setting up dbus-bin (1.14.10-6) ... Setting up libbrotli-dev:amd64 (1.1.0-2+b6) ... Setting up libboost1.83-tools-dev (1.83.0-3.2+b1) ... Setting up libfmt10:amd64 (10.1.1+ds1-4) ... Setting up libsynctex2:amd64 (2024.20240313.70630+ds-5) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up libbz2-dev:amd64 (1.0.8-6) ... Setting up libxkbcommon0:amd64 (1.7.0-1) ... Setting up libpotrace0:amd64 (1.16-2+b2) ... Setting up libwayland-client0:amd64 (1.23.0-1+b1) ... Setting up libmaeparser-dev:amd64 (1.3.1-1+b2) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up libgfortran-14-dev:amd64 (14.2.0-8) ... Setting up x11proto-dev (2024.1-1) ... Setting up libfile-stripnondeterminism-perl (1.14.0-1) ... Setting up libxcb-dri3-0:amd64 (1.17.0-2+b1) ... Setting up libblkid-dev:amd64 (2.40.2-11) ... Setting up libllvm19:amd64 (1:19.1.3-2) ... Setting up libx11-xcb1:amd64 (2:1.8.10-2) ... Setting up libice6:amd64 (2:1.1.1-1) ... Setting up libinchi-dev (1.07.1+dfsg-5) ... Setting up libboost-wave1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up gettext (0.22.5-2) ... Setting up libboost-coroutine1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libxdamage1:amd64 (1:1.1.6-1+b2) ... Setting up libatk1.0-0t64:amd64 (2.54.0-1) ... Setting up libclang1-19 (1:19.1.3-2) ... Setting up libpdfbox-java (1:1.8.16-5) ... Setting up libxau-dev:amd64 (1:1.0.11-1) ... Setting up libboost-chrono1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxpm4:amd64 (1:3.5.17-1+b2) ... Setting up libpcre2-dev:amd64 (10.44-4) ... Setting up libxrender1:amd64 (1:0.9.10-1.1+b2) ... Setting up libice-dev:amd64 (2:1.1.1-1) ... Setting up libboost-math1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libtool (2.4.7-8) ... Setting up libgirepository-2.0-0:amd64 (2.82.2-3) ... Setting up libboost-chrono-dev:amd64 (1.83.0.2+b2) ... Setting up libselinux1-dev:amd64 (3.7-3+b1) ... Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libboost-log1.83.0 (1.83.0-3.2+b1) ... Setting up libboost-math-dev:amd64 (1.83.0.2+b2) ... Setting up libevent-openssl-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libboost-system-dev:amd64 (1.83.0.2+b2) ... Setting up libpng-dev:amd64 (1.6.44-2) ... Setting up libcommons-parent-java (56-1) ... Setting up libavahi-common3:amd64 (0.8-13+b3) ... Setting up libboost-serialization1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-locale1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libcloudproviders0:amd64 (0.3.6-1+b1) ... Setting up libcommons-logging-java (1.3.0-1) ... Setting up libxext6:amd64 (2:1.3.4-1+b2) ... Setting up libglib2.0-bin (2.82.2-3) ... Setting up libboost-test1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-url1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-tools-dev (1.83.0.2+b2) ... Setting up libboost-filesystem1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up dbus-daemon (1.14.10-6) ... Setting up libboost-exception-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-nowide-dev (1.83.0.2+b2) ... Setting up libldap-2.5-0:amd64 (2.5.18+dfsg-3+b1) ... Setting up libcolord2:amd64 (1.4.7-1+b2) ... Setting up gfortran-14-x86-64-linux-gnu (14.2.0-8) ... Setting up pkgconf:amd64 (1.8.1-4) ... Setting up libxxf86vm1:amd64 (1:1.1.4-1+b3) ... Setting up intltool-debian (0.35.0+20060710.6) ... Setting up libnuma-dev:amd64 (2.0.18-1+b1) ... Setting up libnl-route-3-200:amd64 (3.7.0-0.3+b1) ... Setting up libxnvctrl0:amd64 (535.171.04-1+b1) ... Setting up libboost-test-dev:amd64 (1.83.0.2+b2) ... Setting up libdconf1:amd64 (0.40.0-4+b3) ... Setting up dh-autoreconf (20) ... Setting up libltdl-dev:amd64 (2.4.7-8) ... Setting up libthai0:amd64 (0.1.29-2+b1) ... Setting up ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 146 added, 0 removed; done. Setting up libxdmcp-dev:amd64 (1:1.1.5-1) ... Setting up libxml2-dev:amd64 (2.12.7+dfsg+really2.9.14-0.2+b1) ... Setting up libjs-jquery-ui (1.13.2+dfsg-1) ... Setting up libboost-timer1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libptexenc1:amd64 (2024.20240313.70630+ds-5) ... Setting up libllvm17t64:amd64 (1:17.0.6-18) ... Setting up libfreetype6:amd64 (2.13.3+dfsg-1) ... Setting up libxfixes3:amd64 (1:6.0.0-2+b2) ... Setting up libboost-container1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-date-time1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up x11proto-core-dev (2024.1-1) ... Setting up dbus (1.14.10-6) ... Running in chroot, ignoring request. invoke-rc.d: policy-rc.d denied execution of start. Setting up shared-mime-info (2.4-5+b1) ... Setting up libxinerama1:amd64 (2:1.1.4-3+b2) ... Setting up libboost-numpy-dev (1.83.0.2+b2) ... Setting up libeigen3-dev (3.4.0-4) ... Setting up libgssapi-krb5-2:amd64 (1.21.3-3) ... Setting up libxrandr2:amd64 (2:1.5.4-1+b1) ... Setting up libboost-regex1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libgav1-1:amd64 (0.19.0-2+b2) ... Setting up libboost-random1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-serialization-dev:amd64 (1.83.0.2+b2) ... Setting up ucf (3.0043+nmu1) ... Setting up libboost-date-time-dev:amd64 (1.83.0.2+b2) ... Setting up libjs-sphinxdoc (7.4.7-4) ... Setting up libevent-extra-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libreadline8t64:amd64 (8.2-5) ... Setting up dh-strip-nondeterminism (1.14.0-1) ... Setting up libgvpr2:amd64 (2.42.4-2+b1) ... Setting up libdrm2:amd64 (2.4.123-1) ... Setting up libnl-3-dev:amd64 (3.7.0-0.3+b1) ... Setting up groff-base (1.23.0-5) ... Setting up libwayland-cursor0:amd64 (1.23.0-1+b1) ... Setting up xml-core (0.19) ... Setting up libpam-systemd:amd64 (257~rc2-3) ... Setting up libharfbuzz0b:amd64 (10.0.1-1) ... Setting up libgdk-pixbuf-2.0-0:amd64 (2.42.12+dfsg-1+b1) ... Setting up libboost-url-dev:amd64 (1.83.0.2+b2) ... Setting up libhwloc-dev:amd64 (2.11.2-1) ... Setting up libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3+b2) ... Setting up libcoordgen-dev:amd64 (3.0.2-1+b2) ... Setting up gfortran-14 (14.2.0-8) ... Setting up libboost-regex-dev:amd64 (1.83.0.2+b2) ... Setting up libsm6:amd64 (2:1.2.4-1) ... Setting up libarchive13t64:amd64 (3.7.4-1.1) ... Setting up libpython3.13-stdlib:amd64 (3.13.0-2) ... Setting up libavahi-client3:amd64 (0.8-13+b3) ... Setting up libmount-dev:amd64 (2.40.2-11) ... Setting up libboost-timer-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-filesystem-dev:amd64 (1.83.0.2+b2) ... Setting up libclang-cpp19 (1:19.1.3-2) ... Setting up libdrm-amdgpu1:amd64 (2.4.123-1) ... Setting up libboost-thread1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libpaper1:amd64 (1.1.29+b2) ... Creating config file /etc/papersize with new version Setting up gtk-update-icon-cache (4.16.5+ds-2) ... Setting up libibverbs1:amd64 (52.0-2+b1) ... Setting up libavif16:amd64 (1.1.1-1) ... Setting up libgio-2.0-dev:amd64 (2.82.2-3) ... Setting up girepository-tools:amd64 (2.82.2-3) ... Setting up libboost-json1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxcb1-dev:amd64 (1.17.0-2+b1) ... Setting up libboost-wave1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-locale1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxi6:amd64 (2:1.8.2-1) ... Setting up libcurl4t64:amd64 (8.11.0-1) ... Setting up libtirpc3t64:amd64 (1.3.4+ds-1.3+b1) ... Setting up ibverbs-providers:amd64 (52.0-2+b1) ... Setting up python3.13 (3.13.0-2) ... Setting up libsm-dev:amd64 (2:1.2.4-1) ... Setting up libdrm-radeon1:amd64 (2.4.123-1) ... Setting up libboost-iostreams1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up openssh-client (1:9.9p1-3) ... Setting up libxtst6:amd64 (2:1.2.3-1.1+b2) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up libxcursor1:amd64 (1:1.2.2-1+b1) ... Setting up libdrm-intel1:amd64 (2.4.123-1) ... Setting up libboost-type-erasure1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libx11-dev:amd64 (2:1.8.10-2) ... Setting up libboost-random-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-locale-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-wave-dev:amd64 (1.83.0.2+b2) ... Setting up libpaper-utils (1.1.29+b2) ... Setting up libboost-iostreams-dev:amd64 (1.83.0.2+b2) ... Setting up xfonts-utils (1:7.7+7) ... Setting up libhwloc-plugins:amd64 (2.11.2-1) ... Setting up man-db (2.13.0-1) ... Not building database; man-db/auto-update is not 'true'. Created symlink '/etc/systemd/system/timers.target.wants/man-db.timer' -> '/usr/lib/systemd/system/man-db.timer'. Setting up libboost-graph1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-container-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-type-erasure-dev:amd64 (1.83.0.2+b2) ... Setting up libfreetype-dev:amd64 (2.13.3+dfsg-1) ... Setting up libboost-context1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up tex-common (6.18) ... update-language: texlive-base not installed and configured, doing nothing! Setting up libnl-route-3-dev:amd64 (3.7.0-0.3+b1) ... Setting up libboost-coroutine1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxcb-shm0-dev:amd64 (1.17.0-2+b1) ... Setting up dbus-user-session (1.14.10-6) ... Setting up doxygen (1.9.8+ds-2+b3) ... Setting up adwaita-icon-theme (47.0-2) ... update-alternatives: using /usr/share/icons/Adwaita/cursor.theme to provide /usr/share/icons/default/index.theme (x-cursor-theme) in auto mode Setting up libboost-fiber1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libnotify4:amd64 (0.8.3-1+b2) ... Setting up libatspi2.0-0t64:amd64 (2.54.0-1) ... Setting up libraqm0:amd64 (0.10.1-1+b2) ... Setting up sphinx-common (7.4.7-4) ... Setting up libxt6t64:amd64 (1:1.2.1-1.2+b1) ... Setting up libevent-dev (2.1.12-stable-10+b1) ... Setting up libxcb-render0-dev:amd64 (1.17.0-2+b1) ... Setting up libpmix2t64:amd64 (5.0.4-1) ... Setting up libxext-dev:amd64 (2:1.3.4-1+b2) ... Setting up libnsl2:amd64 (1.3.0-3+b3) ... Setting up cmake (3.31.1-1) ... Setting up librdmacm1t64:amd64 (52.0-2+b1) ... Setting up libboost-coroutine-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-log1.83-dev (1.83.0-3.2+b1) ... Setting up libboost-json-dev:amd64 (1.83.0.2+b2) ... Setting up libwxbase3.2-1t64:amd64 (3.2.6+dfsg-2) ... Setting up libxrender-dev:amd64 (1:0.9.10-1.1+b2) ... Setting up libboost-log-dev (1.83.0.2+b2) ... Setting up libcups2t64:amd64 (2.4.10-2) ... Setting up libhsakmt1:amd64 (6.1.2+ds-1) ... Setting up libboost-thread-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-fiber-dev:amd64 (1.83.0.2+b2) ... Setting up libatk-bridge2.0-0t64:amd64 (2.54.0-1) ... Setting up libfabric1:amd64 (1.17.0-3.1) ... Setting up wx-common (3.2.6+dfsg-2) ... Setting up libboost-graph-dev:amd64 (1.83.0.2+b2) ... Setting up mesa-libgallium:amd64 (24.2.7-1) ... Setting up libxmu6:amd64 (2:1.1.3-3+b3) ... Setting up libpython3.12-stdlib:amd64 (3.12.7-3) ... Setting up libgbm1:amd64 (24.2.7-1) ... Setting up preview-latex-style (13.2-1) ... Setting up python3.12 (3.12.7-3) ... Setting up libgl1-mesa-dri:amd64 (24.2.7-1) ... Setting up debhelper (13.20) ... Setting up dconf-service (0.40.0-4+b3) ... Setting up libxaw7:amd64 (2:1.0.16-1) ... Setting up libboost-context-dev:amd64 (1.83.0.2+b2) ... Setting up fonts-urw-base35 (20200910-8) ... Setting up libibverbs-dev:amd64 (52.0-2+b1) ... Setting up libpython3.12t64:amd64 (3.12.7-3) ... Setting up libhsa-runtime64-1:amd64 (6.1.2-2) ... Setting up libpython3-stdlib:amd64 (3.12.7-1) ... Setting up libgs10-common (10.04.0~dfsg-1) ... Setting up libglx-mesa0:amd64 (24.2.7-1) ... Setting up libglx0:amd64 (1.7.0-1+b2) ... Setting up dconf-gsettings-backend:amd64 (0.40.0-4+b3) ... Setting up fontconfig-config (2.15.0-1.1+b1) ... Setting up python3 (3.12.7-1) ... Setting up libpython3.12-dev:amd64 (3.12.7-3) ... Setting up python3-zipp (3.21.0-1) ... Setting up python3-autocommand (2.2.2-3) ... Setting up python3-markupsafe (2.1.5-1+b2) ... Setting up python3-roman (4.2-1) ... Setting up python3-jinja2 (3.1.3-1) ... Setting up python3-packaging (24.2-1) ... Setting up libgl1:amd64 (1.7.0-1+b2) ... Setting up libamdhip64-5 (5.7.1-5) ... Setting up python3-certifi (2024.8.30+dfsg-1) ... Setting up python3-snowballstemmer (2.2.0-4) ... Setting up python3-idna (3.8-2) ... Setting up python3.12-dev (3.12.7-3) ... Setting up python3-typing-extensions (4.12.2-2) ... Setting up python3-urllib3 (2.0.7-2) ... Setting up libglx-dev:amd64 (1.7.0-1+b2) ... Setting up libfontconfig1:amd64 (2.15.0-1.1+b1) ... Setting up libgl-dev:amd64 (1.7.0-1+b2) ... Setting up libgtk-3-common (3.24.43-4) ... Setting up python3-imagesize (1.4.1-1) ... Setting up libgs10:amd64 (10.04.0~dfsg-1) ... Setting up python3-more-itertools (10.5.0-1) ... Setting up fontconfig (2.15.0-1.1+b1) ... Regenerating fonts cache... done. Setting up libucx0:amd64 (1.17.0+ds-3) ... Setting up libgio-2.0-dev-bin (2.82.2-3) ... Setting up libpython3-dev:amd64 (3.12.7-1) ... Setting up python3-jaraco.functools (4.1.0-1) ... Setting up python3-jaraco.context (6.0.0-1) ... Setting up libfontconfig-dev:amd64 (2.15.0-1.1+b1) ... Setting up python3-defusedxml (0.7.1-2) ... Setting up python3-charset-normalizer (3.4.0-1+b1) ... Setting up python3-alabaster (0.7.16-0.1) ... Setting up libpango-1.0-0:amd64 (1.54.0+ds-3) ... Setting up python3-typeguard (4.4.1-1) ... Setting up python3-all (3.12.7-1) ... Setting up ghostscript (10.04.0~dfsg-1) ... Setting up libcairo2:amd64 (1.18.2-2) ... Setting up python3-inflect (7.3.1-2) ... Setting up python3-jaraco.text (4.0.0-1) ... Setting up python3-dev (3.12.7-1) ... Setting up libboost-python1.83-dev (1.83.0-3.2+b1) ... Setting up libglu1-mesa-dev:amd64 (9.0.2-1.1+b2) ... Setting up libopenmpi3t64:amd64 (5.0.5-6) ... Setting up texlive-binaries (2024.20240313.70630+ds-5) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Setting up libcairo-gobject2:amd64 (1.18.2-2) ... Setting up libpangoft2-1.0-0:amd64 (1.54.0+ds-3) ... Setting up libboost-mpi1.83.0 (1.83.0-3.2+b1) ... Setting up texlive-base (2024.20241115-1) ... tl-paper: setting paper size for dvips to a4: /var/lib/texmf/dvips/config/config-paper.ps tl-paper: setting paper size for dvipdfmx to a4: /var/lib/texmf/dvipdfmx/dvipdfmx-paper.cfg tl-paper: setting paper size for xdvi to a4: /var/lib/texmf/xdvi/XDvi-paper tl-paper: setting paper size for pdftex to a4: /var/lib/texmf/tex/generic/tex-ini-files/pdftexconfig.tex Setting up openmpi-bin (5.0.5-6) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.openmpi.1.gz (of link group mpirun) doesn't exist update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up libpangocairo-1.0-0:amd64 (1.54.0+ds-3) ... Setting up python3-pkg-resources (75.2.0-1) ... Setting up libcairo-script-interpreter2:amd64 (1.18.2-2) ... Setting up libglib2.0-dev-bin (2.82.2-3) ... Setting up python3-setuptools (75.2.0-1) ... Setting up libboost-graph-parallel1.83.0 (1.83.0-3.2+b1) ... Setting up python3-babel (2.16.0-1) ... update-alternatives: using /usr/bin/pybabel-python3 to provide /usr/bin/pybabel (pybabel) in auto mode Setting up mpi-default-bin (1.17) ... Setting up libboost-python-dev (1.83.0.2+b2) ... Setting up python3-pygments (2.18.0+dfsg-1) ... Setting up python3-chardet (5.2.0+dfsg-1) ... Setting up libglib2.0-dev:amd64 (2.82.2-3) ... Setting up texlive-latex-base (2024.20241115-1) ... Setting up texlive-latex-recommended (2024.20241115-1) ... Setting up libgtk-3-0t64:amd64 (3.24.43-4) ... Setting up python3-requests (2.32.3+dfsg-1) ... Setting up texlive-pictures (2024.20241115-1) ... Setting up libcairo2-dev:amd64 (1.18.2-2) ... Setting up libboost-graph-parallel1.83-dev (1.83.0-3.2+b1) ... Setting up libwxgtk3.2-1t64:amd64 (3.2.6+dfsg-2) ... Setting up dh-python (6.20241024) ... Setting up libwxgtk-gl3.2-1t64:amd64 (3.2.6+dfsg-2) ... Setting up libboost-mpi-python1.83.0 (1.83.0-3.2+b1) ... Setting up texlive-latex-extra (2024.20241115-1) ... Setting up libwxgtk3.2-dev:amd64 (3.2.6+dfsg-2) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/wx/config/gtk3-unicode-3.2 to provide /usr/bin/wx-config (wx-config) in auto mode Setting up libboost-graph-parallel-dev (1.83.0.2+b2) ... Setting up libheif-plugin-libde265:amd64 (1.19.3-1) ... Setting up libheif1:amd64 (1.19.3-1) ... Setting up libgd3:amd64 (2.3.3-12+b1) ... Setting up libgvc6 (2.42.4-2+b1) ... Setting up libheif-plugin-dav1d:amd64 (1.19.3-1) ... Setting up graphviz (2.42.4-2+b1) ... Processing triggers for libc-bin (2.40-4) ... Processing triggers for systemd (257~rc2-3) ... Processing triggers for sgml-base (1.31) ... Setting up docutils-common (0.21.2+dfsg-2) ... Processing triggers for sgml-base (1.31) ... Setting up python3-docutils (0.21.2+dfsg-2) ... Setting up python3-sphinx (7.4.7-4) ... Setting up libpmix-dev:amd64 (5.0.4-1) ... Setting up libopenmpi-dev:amd64 (5.0.5-6) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openmpi/include to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Setting up mpi-default-dev (1.17) ... Setting up libboost-mpi1.83-dev (1.83.0-3.2+b1) ... Setting up libboost-mpi-dev (1.83.0.2+b2) ... Setting up libboost-mpi-python1.83-dev (1.83.0-3.2+b1) ... Setting up libboost-mpi-python-dev (1.83.0.2+b2) ... Setting up libboost-all-dev (1.83.0.2+b2) ... Processing triggers for ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Processing triggers for tex-common (6.18) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Building format(s) --all. This may take some time... done. Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps I: Building the package I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-11_source.changes dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-11 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Andrius Merkys dpkg-source --before-build . dpkg-buildpackage: info: host architecture amd64 debian/rules clean dh clean --with=python3 --builddirectory=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir dh_auto_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_autoreconf_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules binary dh binary --with=python3 --builddirectory=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir dh_update_autotools_config -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_autoreconf -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_configure make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_configure -- -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/x86_64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON cd builddir && DEB_PYTHON_INSTALL_LAYOUT=deb PKG_CONFIG=/usr/bin/pkg-config cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DFETCHCONTENT_FULLY_DISCONNECTED=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run -DCMAKE_SKIP_INSTALL_ALL_DEPENDENCY=ON "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/x86_64-linux-gnu -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/x86_64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON .. CMake Deprecation Warning at CMakeLists.txt:3 (cmake_minimum_required): Compatibility with CMake < 3.10 will be removed from a future version of CMake. Update the VERSION argument value. Or, use the ... syntax to tell CMake that the project requires at least but has been updated to work with policies introduced by or earlier. -- The C compiler identification is GNU 14.2.0 -- The CXX compiler identification is GNU 14.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done CMake Deprecation Warning at CMakeLists.txt:14 (cmake_policy): The OLD behavior for policy CMP0042 will be removed from a future version of CMake. The cmake-policies(7) manual explains that the OLD behaviors of all policies are deprecated and that a policy should be set to OLD only under specific short-term circumstances. Projects should be ported to the NEW behavior and not rely on setting a policy to OLD. CMake Warning (dev) at /usr/share/cmake-3.31/Modules/FindPackageHandleStandardArgs.cmake:441 (message): The package name passed to `find_package_handle_standard_args` (INCHI) does not match the name of the calling package (Inchi). This can lead to problems in calling code that expects `find_package` result variables (e.g., `_FOUND`) to follow a certain pattern. Call Stack (most recent call first): cmake/modules/FindInchi.cmake:19 (find_package_handle_standard_args) CMakeLists.txt:145 (find_package) This warning is for project developers. Use -Wno-dev to suppress it. -- Found INCHI: /usr/lib/x86_64-linux-gnu/libinchi.so -- Found LibXml2: /usr/lib/x86_64-linux-gnu/libxml2.so (found version "2.9.14") -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.3.1") -- Found wxWidgets: -L/usr/lib/x86_64-linux-gnu;-pthread;;;-lwx_baseu-3.2;-lwx_gtk3u_core-3.2 (found version "3.2.6") -- Looking for conio.h -- Looking for conio.h - not found -- Looking for sys/time.h -- Looking for sys/time.h - found -- Looking for time.h -- Looking for time.h - found -- Looking for strings.h -- Looking for strings.h - found -- Looking for rpc/xdr.h -- Looking for rpc/xdr.h - not found -- Looking for regex.h -- Looking for regex.h - found -- Looking for C++ include sstream -- Looking for C++ include sstream - found -- Looking for rint -- Looking for rint - not found -- Looking for snprintf -- Looking for snprintf - found -- Looking for sranddev -- Looking for sranddev - not found -- Looking for strcasecmp -- Looking for strcasecmp - found -- Looking for strncasecmp -- Looking for strncasecmp - found -- Looking for dlopen in dl -- Looking for dlopen in dl - found -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of clock_t -- Check size of clock_t - done -- Performing Test SCANDIR_NEEDS_CONST -- Performing Test SCANDIR_NEEDS_CONST - Failed -- Performing Test HAVE_GCC_VISIBILITY -- Performing Test HAVE_GCC_VISIBILITY - Success CMake Warning (dev) at CMakeLists.txt:299 (exec_program): Policy CMP0153 is not set: The exec_program command should not be called. Run "cmake --help-policy CMP0153" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Use execute_process() instead. This warning is for project developers. Use -Wno-dev to suppress it. -- Checking available shared pointer... -- Performing Test HAVE_STD_SHARED_PTR -- Performing Test HAVE_STD_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR -- Performing Test HAVE_STD_TR1_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER - Success -- Use std::tr1::shared_ptr in tr1/memory CMake Warning (dev) at CMakeLists.txt:358 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: program_options iostreams -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Found Eigen3: /usr/include/eigen3 (Required is at least version "2.91.0") CMake Warning (dev) at CMakeLists.txt:473 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: filesystem iostreams unit_test_framework -- maeparser include dir set as '/usr/include' -- maeparser libraries set as '/usr/lib/x86_64-linux-gnu/libmaeparser.so' -- Maestro formats will be supported. Using MaeParser libraries at /usr/lib/x86_64-linux-gnu/libmaeparser.so. -- coordgen include dir set as /usr/include -- coordgen libraries set as '/usr/lib/x86_64-linux-gnu/libcoordgen.so' -- coordgen templates file set as '/usr/share/coordgen/templates.mae' -- Coordinate generation with Coordgen will be supported. Using Coordgen libraries at /usr/lib/x86_64-linux-gnu/libcoordgen.so. -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found RapidJSON: /usr/include (found suitable version "1.1.0", minimum required is "1.1.0") -- JSON formats will be supported. Using RapidJSON 1.1.0 at /usr/include -- Checking for module 'cairo' -- Found cairo, version 1.18.2 -- Found Cairo: /usr/lib/x86_64-linux-gnu/libcairo.so -- Cairo found. PNG output will be supported. -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot CMake Warning (dev) at src/CMakeLists.txt:6 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found suitable version "1.83.0", minimum required is "1.45.0") found components: system -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE CMake Warning (dev) at tools/CMakeLists.txt:6 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: program_options iostreams -- Looking for getopt -- Looking for getopt - found -- Attempting to build the GUI -- wxWidgets found => GUI will be built CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Call Stack (most recent call first): test/CMakeLists.txt:226 (include) This warning is for project developers. Use -Wno-dev to suppress it. -- Found PythonInterp: /usr/bin/python3 (found version "3.12.7") CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Call Stack (most recent call first): test/CMakeLists.txt:250 (include) This warning is for project developers. Use -Wno-dev to suppress it. CMake Deprecation Warning at scripts/CMakeLists.txt:1 (cmake_minimum_required): Compatibility with CMake < 3.10 will be removed from a future version of CMake. Update the VERSION argument value. Or, use the ... syntax to tell CMake that the project requires at least but has been updated to work with policies introduced by or earlier. -- Found SWIG: /usr/bin/swig (found version "4.2.1") -- Found SWIG: /usr/bin/swig (found suitable version "4.2.1", minimum required is "2.0") CMake Warning (dev) at scripts/CMakeLists.txt:41 (find_package): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. CMake Warning (dev) at scripts/CMakeLists.txt:50 (find_package): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found PythonLibs: /usr/lib/x86_64-linux-gnu/libpython3.12.so (found version "3.12.7") -- Python bindings will be compiled -- Found Perl: /usr/bin/perl (found version "5.40.0") -- Found PerlLibs: /usr/lib/x86_64-linux-gnu/libperl.so.5.40 (found version "5.40.0") -- Perl bindings will be compiled -- Configuring done (8.5s) -- Generating done (0.6s) CMake Warning: Manually-specified variables were not used by the project: CMAKE_EXPORT_NO_PACKAGE_REGISTRY CMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY FETCHCONTENT_FULLY_DISCONNECTED OBPERL_INSTALLDIRS -- Build files have been written to: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' debian/rules override_dh_auto_build make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_build cd builddir && make -j20 "INSTALL=install --strip-program=true" VERBOSE=1 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/reproducible-path/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/descriptor.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/atom.cpp.o -MF CMakeFiles/openbabel.dir/atom.cpp.o.d -o CMakeFiles/openbabel.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/atom.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/base.cpp.o -MF CMakeFiles/openbabel.dir/base.cpp.o.d -o CMakeFiles/openbabel.dir/base.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/base.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bitvec.cpp.o -MF CMakeFiles/openbabel.dir/bitvec.cpp.o.d -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bitvec.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bond.cpp.o -MF CMakeFiles/openbabel.dir/bond.cpp.o.d -o CMakeFiles/openbabel.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bond.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/chargemodel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/builder.cpp.o -MF CMakeFiles/openbabel.dir/builder.cpp.o.d -o CMakeFiles/openbabel.dir/builder.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/canon.cpp.o -MF CMakeFiles/openbabel.dir/canon.cpp.o.d -o CMakeFiles/openbabel.dir/canon.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/canon.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/descriptor.cpp.o -MF CMakeFiles/openbabel.dir/descriptor.cpp.o.d -o CMakeFiles/openbabel.dir/descriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/elements.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/data_utilities.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chargemodel.cpp.o -MF CMakeFiles/openbabel.dir/chargemodel.cpp.o.d -o CMakeFiles/openbabel.dir/chargemodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/generic.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/data_utilities.cpp.o -MF CMakeFiles/openbabel.dir/data_utilities.cpp.o.d -o CMakeFiles/openbabel.dir/data_utilities.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data_utilities.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data.cpp.o [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/graphsym.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/data.cpp.o -MF CMakeFiles/openbabel.dir/data.cpp.o.d -o CMakeFiles/openbabel.dir/data.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/generic.cpp.o -MF CMakeFiles/openbabel.dir/generic.cpp.o.d -o CMakeFiles/openbabel.dir/generic.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bondtyper.cpp.o -MF CMakeFiles/openbabel.dir/bondtyper.cpp.o.d -o CMakeFiles/openbabel.dir/bondtyper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bondtyper.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/grid.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chains.cpp.o -MF CMakeFiles/openbabel.dir/chains.cpp.o.d -o CMakeFiles/openbabel.dir/chains.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chains.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -MF CMakeFiles/openbabel.dir/fingerprint.cpp.o.d -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/graphsym.cpp.o -MF CMakeFiles/openbabel.dir/graphsym.cpp.o.d -o CMakeFiles/openbabel.dir/graphsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/graphsym.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/grid.cpp.o -MF CMakeFiles/openbabel.dir/grid.cpp.o.d -o CMakeFiles/openbabel.dir/grid.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/set:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -MF CMakeFiles/openbabel.dir/isomorphism.cpp.o.d -o CMakeFiles/openbabel.dir/isomorphism.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/isomorphism.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o 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-fPIC -MD -MT src/CMakeFiles/openbabel.dir/kekulize.cpp.o -MF CMakeFiles/openbabel.dir/kekulize.cpp.o.d -o CMakeFiles/openbabel.dir/kekulize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/kekulize.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/locale.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/locale.cpp.o -MF CMakeFiles/openbabel.dir/locale.cpp.o.d -o CMakeFiles/openbabel.dir/locale.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/locale.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/builder.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/matrix.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/matrix.cpp.o -MF CMakeFiles/openbabel.dir/matrix.cpp.o.d -o CMakeFiles/openbabel.dir/matrix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/matrix.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -MF CMakeFiles/openbabel.dir/mcdlutil.cpp.o.d -o CMakeFiles/openbabel.dir/mcdlutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/molchrg.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/molchrg.cpp.o -MF CMakeFiles/openbabel.dir/molchrg.cpp.o.d -o CMakeFiles/openbabel.dir/molchrg.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/molchrg.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obconversion.cpp.o -MF CMakeFiles/openbabel.dir/obconversion.cpp.o.d -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obiter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:48: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:37: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/op.cpp.o -MF CMakeFiles/openbabel.dir/op.cpp.o.d -o CMakeFiles/openbabel.dir/op.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/parsmart.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/patty.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/phmodel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/pointgroup.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/query.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/query.cpp.o -MF CMakeFiles/openbabel.dir/query.cpp.o.d -o CMakeFiles/openbabel.dir/query.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rand.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rand.cpp.o -MF CMakeFiles/openbabel.dir/rand.cpp.o.d -o CMakeFiles/openbabel.dir/rand.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rand.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/residue.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ring.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotamer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotor.cpp.o -MF CMakeFiles/openbabel.dir/rotor.cpp.o.d -o CMakeFiles/openbabel.dir/rotor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotor.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/bond.h:31, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/query.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/spectrophore.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/spectrophore.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tautomer.cpp.o -MF CMakeFiles/openbabel.dir/tautomer.cpp.o.d -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/typer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/confsearch.cpp.o -MF CMakeFiles/openbabel.dir/confsearch.cpp.o.d -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/conformersearch.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/transform3d.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/vector3.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o cd 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o.d 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -MF CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/cistrans.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetrahedral.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o -MF CMakeFiles/openbabel.dir/stereo/perception.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/facade.cpp [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::StereoRefToImplicit(OBMol&, OBStereo::Ref)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:16: warning: 'template class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ^~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435, from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/stereo.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetrahedral.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:26: /usr/include/c++/14/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:88: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = long unsigned int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::ImplicitRefToStereo(OBMol&, OBStereo::Ref, OBStereo::Ref)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:3005:16: warning: 'template class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ^~~~~~~~~ /usr/include/c++/14/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:3005:93: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = long unsigned int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 15%] Linking CXX shared library ../lib/x86_64-linux-gnu/libopenbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/openbabel.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/openbabel.dir/link.d -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -Wl,-soname,libopenbabel.so.7 -o ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 CMakeFiles/openbabel.dir/alias.cpp.o CMakeFiles/openbabel.dir/atom.cpp.o CMakeFiles/openbabel.dir/base.cpp.o CMakeFiles/openbabel.dir/bitvec.cpp.o CMakeFiles/openbabel.dir/bond.cpp.o CMakeFiles/openbabel.dir/bondtyper.cpp.o 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CMakeFiles/openbabel.dir/depict/depict.cpp.o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o CMakeFiles/openbabel.dir/math/transform3d.cpp.o CMakeFiles/openbabel.dir/math/vector3.cpp.o CMakeFiles/openbabel.dir/math/align.cpp.o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o CMakeFiles/openbabel.dir/stereo/perception.cpp.o CMakeFiles/openbabel.dir/stereo/facade.cpp.o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_symlink_library ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 ../lib/x86_64-linux-gnu/libopenbabel.so.7 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 15%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp [ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp [ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 17%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 17%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp [ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o [ 18%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o [ 19%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp [ 18%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp [ 19%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp [ 19%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp [ 19%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp [ 19%] Linking CXX shared module ../../lib/x86_64-linux-gnu/copyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/copyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 19%] Built target copyformat make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 19%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp [ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp [ 20%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp [ 20%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molreport.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/molreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 20%] Built target molreport make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 20%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp [ 20%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 20%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp [ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 21%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp [ 22%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nulformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 [ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:70: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:29: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:35: warning: '%+d' directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~~~ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 3 and 7 bytes into a destination of size 3 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/nulformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 23%] Built target nulformat make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 23%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MNAformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 [ 23%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" [ 23%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_fingerprints.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 23%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 23%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_fingerprints.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/MNAformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 23%] Built target plugin_fingerprints make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend [ 23%] Built target MNAformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir 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src/formats/CMakeFiles/textformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 23%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp [ 24%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_descriptors.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 [ 24%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_descriptors.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 24%] Built target plugin_descriptors make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 25%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:587:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 587 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp:34: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/titleformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/asciiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/titleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 26%] Built target titleformat make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/asciiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Built target asciiformat make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/painterformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mol2format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp [ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/textformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/textformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/painterformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 27%] Built target textformat [ 27%] Built target painterformat make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mol2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake "--color=" [ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o [ 27%] Built target mol2format cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build [ 27%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 27%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp [ 27%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/reportformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 [ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp [ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pngformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/reportformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 28%] Built target reportformat make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/confabreport.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 [ 28%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pngformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/iomanip:42, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 28%] Built target pngformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake "--color=" [ 28%] Built target pdbformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/confabreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 28%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp [ 28%] Built target confabreport make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 29%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp [ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/svgformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake "--color=" [ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 29%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/svgformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 29%] Built target svgformat make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/povrayformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 [ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp [ 30%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/povrayformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 30%] Built target povrayformat make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 30%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acesformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/inchiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/functional:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 30%] Built target acesformat make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp: In member function 'virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:668:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 668 | bind2nd(less_equal(), 0)) || | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:671:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 671 | bind2nd(greater(), MxBond)) || | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:674:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 674 | bind2nd(less(), 0)) || | ~~~~~~~^~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:677:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 677 | bind2nd(greater(), Natoms))) | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 31%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/inchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp [ 31%] Linking CXX shared module ../../lib/x86_64-linux-gnu/daltonformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 [ 31%] Built target inchiformat make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/daltonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 31%] Built target daltonformat make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 32%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp [ 33%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/castepformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 [ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/castepformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 33%] Built target castepformat make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/abinitformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 [ 33%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dmolformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/abinitformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/aoforceformat.so [ 34%] Built target abinitformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/dmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhiaimsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 [ 34%] Built target dmolformat make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend [ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/aoforceformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 34%] Built target aoforceformat make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 35%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fhiaimsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 35%] Built target fhiaimsformat make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crystal09format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crystal09format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Built target crystal09format make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake "--color=" /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 2865 | snprintf(tcount, 10, "%d", hcount); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 2857 | snprintf(tcount, 10, "%d", i); | ^ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/adfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/adfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Built target adfformat make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp [ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/hinformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 38%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausszmatformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/hinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 38%] Built target hinformat make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausszmatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 38%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp [ 38%] Built target gausszmatformat make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend [ 39%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 39%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp [ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/jaguarformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 [ 39%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp [ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fchkformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/jaguarformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fchkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gulpformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 [ 39%] Built target fchkformat make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 39%] Built target jaguarformat [ 39%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 39%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gulpformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp [ 40%] Built target gulpformat make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdlformat.so [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pwscfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molproformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 535 | std::bind2nd(std::not_equal_to(), 0.0)); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:589:36: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = divides; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 589 | std::bind2nd(std::divides(), max / 100.0)); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/molproformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mdlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target molproformat [ 40%] Built target mdlformat make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pwscfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target pwscfformat make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp [ 40%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausscubeformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/turbomoleformat.so In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/turbomoleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target turbomoleformat make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausscubeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Built target gausscubeformat make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xsfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 [ 41%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xsfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp [ 41%] Built target xsfformat make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp [ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/zindoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smilesformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 [ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/qchemformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 42%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_forcefields.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/zindoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 42%] Built target zindoformat make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake "--color=" [ 42%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/smilesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 42%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 42%] Built target smilesformat make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/qchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp [ 43%] Built target qchemformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp [ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessformat.so In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/APIInterface.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_forcefields.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target plugin_forcefields make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target gamessformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 44%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/APIInterface.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 45%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mopacformat.so [ 45%] Built target APIInterface cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake "--color=" [ 45%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp [ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/siestaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 [ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/CSRformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 [ 46%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mopacformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/CSRformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 46%] Built target CSRformat make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/siestaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 47%] Built target mopacformat make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" [ 47%] Built target siestaformat make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/alchemyformat.so [ 49%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/PQSformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gaussformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/amberformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/balstformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nwchemformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/alchemyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 50%] Built target alchemyformat make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/amberformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread 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../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 50%] Built target gaussformat [ 50%] Built target amberformat make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake "--color=" [ 51%] Built target PQSformat [ 51%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake "--color=" [ 51%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o [ 51%] Built target acrformat make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 51%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp [ 51%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/nwchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/balstformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 51%] Built target nwchemformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend [ 51%] Built target balstformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake "--color=" [ 51%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp [ 51%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 51%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp [ 51%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/boxformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/boxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/bgfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 51%] Built target boxformat make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/vaspformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacaoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/bgfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/vaspformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Built target vaspformat make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Built target bgfformat make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend [ 52%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake "--color=" [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacheformat.so [ 52%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacaoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Built target cacaoformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake "--color=" [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/orcaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemtoolformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 [ 52%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cccformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacheformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chem3dformat.so [ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/carformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 [ 53%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o [ 53%] Built target cacheformat make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f 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-Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemtoolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cccformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp [ 53%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build [ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessukformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 [ 53%] Built target chemtoolformat make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend [ 53%] Built target cccformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend [ 54%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 32 | struct Order : public std::binary_function, std::pair, bool> | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 54%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o [ 54%] Built target orcaformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" [ 54%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 54%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/carformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 54%] Linking CXX shared module ../../lib/x86_64-linux-gnu/maeformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chem3dformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessukformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 54%] Built target chem3dformat make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 54%] Built target carformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake "--color=" [ 54%] Built target gamessukformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 55%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawct.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 [ 56%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp [ 56%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 56%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/maeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawct.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 56%] Built target maeformat make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend [ 56%] Built target chemdrawct make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp [ 57%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crkformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cssrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 [ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/featformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 [ 59%] Built target crkformat make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cssrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fhformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Built target cssrformat [ 59%] Built target fhformat [ 59%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/featformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Built target featformat make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fingerprintformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 [ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/freefracformat.so [ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gromos96format.so [ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fpsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fingerprintformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp [ 61%] Built target fingerprintformat make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake "--color=" [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/ghemicalformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cofformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 61%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fpsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gromos96format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Built target fpsformat make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Built target gromos96format make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend [ 61%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/freefracformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/ghemicalformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cofformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Built target fastaformat make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend [ 61%] Built target ghemicalformat [ 61%] Built target cofformat make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Built target freefracformat make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/exyzformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 [ 61%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o [ 61%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp [ 61%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastsearchformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/exyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Built target exyzformat make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastsearchformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Built target fastsearchformat make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake "--color=" [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MCDLformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp [ 62%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/MCDLformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Built target MCDLformat make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake "--color=" [ 62%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpqcformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpdformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmodformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dlpolyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msmsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpqcformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 63%] Built target mpqcformat make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mmodformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp [ 63%] Built target mmodformat make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/dlpolyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 63%] Built target mpdformat [ 63%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" [ 63%] Built target dlpolyformat make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msmsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 64%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Built target msmsformat make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake "--color=" [ 64%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/groformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Built target msiformat make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/groformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Built target groformat make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake "--color=" [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/outformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/opendxformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/outformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Built target outformat make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/opendxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp [ 65%] Built target opendxformat make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pcmodelformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pointcloudformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lmpdatformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^~~~ ~~~ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/shelxformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/posformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lmpdatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 65%] Built target lmpdatformat make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pcmodelformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Built target pcmodelformat [ 65%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pointcloudformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 66%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lpmdformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/shelxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:15: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:60: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 66%] Built target pointcloudformat make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake "--color=" [ 67%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o [ 67%] Built target shelxformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend [ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/moldenformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 67%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/posformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 68%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp [ 68%] Built target posformat make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lpmdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 68%] Built target lpmdformat make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/moldenformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Built target moldenformat make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cifformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake "--color=" [ 69%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_ops.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmcifformat.so /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdffformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 [ 69%] Built target cifformat make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=] 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:15: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 12 bytes into a destination of size 4 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/stlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 [ 69%] Built target mmcifformat make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_ops.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 [ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pqrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/yasaraformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 [ 70%] Built target mdffformat [ 70%] Built target plugin_ops make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/stlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rsmiformat.dir/build.make 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/usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/tinkerformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 [ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/thermoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 [ 72%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xedformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/viewmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Built target xedformat make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake "--color=" [ 72%] Built target viewmolformat make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/unichemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pqrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/yasaraformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xyzformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 [ 72%] Built target pqrformat [ 72%] Built target yasaraformat make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 74%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o [ 74%] Built target unichemformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 74%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/tinkerformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/thermoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 74%] Built target thermoformat make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend [ 74%] Built target tinkerformat make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rxnformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build [ 75%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o [ 75%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp [ 75%] Built target xyzformat make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake "--color=" [ 75%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:51: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:417:55: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 417 | cout << "Open Babel " << BABEL_VERSION << " -- " << __DATE__ << " -- " | ^~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rxnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Built target rxnformat make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/map:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/map:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 76%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp [ 76%] Linking CXX executable ../bin/obabel cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 [ 76%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smileyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obabel.dir/link.d CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Built target obabel make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp [ 76%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp [ 76%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp [ 76%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp [ 77%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rinchiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/smileyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 78%] Linking CXX executable ../bin/obenergy [ 78%] Built target smileyformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build make[4]: Entering directory 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../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 78%] Built target rinchiformat make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake "--color=" /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obenergy.dir/link.d CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 78%] Built target obenergy [ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbqtformat.so make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obconformer.dir/link.d CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 79%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp [ 79%] Built target obconformer make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend [ 79%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp [ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rsmiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 [ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/wlnformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbqtformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Built target pdbqtformat make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:37: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:30: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rsmiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawcdx.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 [ 80%] Built target rsmiformat make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/wlnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Built target wlnformat make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 81%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp [ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawcdx.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 81%] Built target chemdrawcdx make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend [ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/png2format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 81%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp [ 81%] Linking CXX executable ../bin/obminimize cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/png2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cdxmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 82%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchem.so [ 82%] Built target png2format cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake "--color=" [ 82%] Linking CXX executable ../bin/obfitall cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 [ 82%] Built target xmlformat make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 82%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:38: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cdxmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obminimize.dir/link.d CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 82%] Linking CXX executable ../bin/obgen [ 82%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 [ 82%] Linking CXX executable ../bin/obfit [ 82%] Built target obminimize cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 82%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp [ 82%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp [ 82%] Linking CXX executable ../bin/obprobe cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 [ 83%] Linking CXX executable ../bin/obprop [ 83%] Linking CXX executable ../bin/obmm cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obfitall.dir/link.d CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 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../bin/obgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Built target obfit make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend [ 84%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp [ 84%] Built target obgen make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obmm.dir/link.d CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp [ 84%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp [ 84%] Built target obmm [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obprobe.dir/link.d CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obprop.dir/link.d CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Built target obprobe make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake "--color=" [ 84%] Linking CXX executable ../bin/obrotate cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp [ 84%] Built target obprop make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake "--color=" /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obsym.dir/link.d CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp [ 84%] Built target obsym In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:10: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:1: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 85%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrotate.dir/link.d CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 85%] Linking CXX executable ../bin/obrotamer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 [ 85%] Linking CXX executable ../bin/obtautomer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:31: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 85%] Built target obrotate make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 85%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp [ 85%] Linking CXX executable ../bin/obthermo cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 [ 85%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrotamer.dir/link.d CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obtautomer.dir/link.d CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obthermo.dir/link.d CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 85%] Built target obrotamer make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend [ 85%] Built target obtautomer [ 85%] Built target obthermo [ 86%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp [ 86%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 86%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 86%] Linking CXX executable ../bin/obgrep cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp [ 86%] Linking CXX executable ../bin/obdistgen cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgrep.dir/link.d CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 86%] Built target obgrep [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp [ 86%] Linking CXX executable ../bin/roundtrip [ 86%] Linking CXX executable ../bin/test_inchiwrite cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 86%] Linking CXX executable ../bin/obrms cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obdistgen.dir/link.d CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp [ 86%] Built target obdistgen [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp [ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemkinformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/stdexcept:39, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/roundtrip.dir/link.d CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 87%] Built target roundtrip [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/test_inchiwrite.dir/link.d CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 87%] Linking CXX executable ../bin/obspectrophore cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Built target test_inchiwrite In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 88%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrms.dir/link.d CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemkinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 88%] Built target chemkinformat [ 88%] Built target obrms [ 88%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o [ 89%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlreactformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp [ 89%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_charges.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obspectrophore.dir/link.d CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 89%] Built target obspectrophore [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdoodlejsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlreactformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 89%] Built target chemdoodlejsonformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:18: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:79: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_delete_dummy(PyObject*, PyObject*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:72: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21939:34: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21939 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Built target cmlreactformat [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/stdexcept:39, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp [ 90%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchemjsonformat.so In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/wx-3.2/wx/stringimpl.h:66, from /usr/include/wx-3.2/wx/unichar.h:15, from /usr/include/wx-3.2/wx/strvararg.h:19, from /usr/include/wx-3.2/wx/string.h:37, from /usr/include/wx-3.2/wx/memory.h:15, from /usr/include/wx-3.2/wx/object.h:19, from /usr/include/wx-3.2/wx/tokenzr.h:14, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pubchemjsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 90%] Built target pubchemjsonformat [ 90%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 91%] Built target cmlformat /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_charges.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp [ 91%] Built target plugin_charges [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:3: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:1: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/wx-3.2/wx/stringimpl.h:66, from /usr/include/wx-3.2/wx/unichar.h:15, from /usr/include/wx-3.2/wx/strvararg.h:19, from /usr/include/wx-3.2/wx/string.h:37, from /usr/include/wx-3.2/wx/memory.h:15, from /usr/include/wx-3.2/wx/object.h:19, from /usr/include/wx-3.2/wx/tokenzr.h:14, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:13: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:10: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:13: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:10: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Linking CXX executable ../../bin/obgui cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 [ 99%] Linking CXX executable ../bin/test_runner cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgui.dir/link.d CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/x86_64-linux-gnu -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target obgui /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/test_runner.dir/link.d CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target test_runner [ 99%] Linking CXX shared module ../lib/x86_64-linux-gnu/_openbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/bindings_perl.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/OpenBabel.so "CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o" /usr/lib/x86_64-linux-gnu/libperl.so.5.40 ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -ldl -lm -lpthread -lc -lcrypt make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [100%] Built target bindings_perl make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -C /build/reproducible-path/openbabel-3.1.1+dfsg/builddir docs make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 docs make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make -f CMakeFiles/Makefile2 doc/CMakeFiles/docs.dir/all make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/depend make[5]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/doc /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/doc /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/doc/CMakeFiles/docs.dir/DependInfo.cmake "--color=" make[5]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/build make[5]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg && /usr/bin/doxygen /build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile warning: Tag 'TCL_SUBST' at line 203 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'SYMBOL_CACHE_SIZE' at line 336 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'COLS_IN_ALPHA_INDEX' at line 867 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'HTML_TIMESTAMP' at line 963 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'FORMULA_TRANSPARENT' at line 1185 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'LATEX_SOURCE_CODE' at line 1324 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_SCHEMA' at line 1422 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_DTD' at line 1428 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'PERL_PATH' at line 1599 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 1611 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'MSCGEN_PATH' at line 1620 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_FONTNAME' at line 1650 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_FONTSIZE' at line 1655 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_TRANSPARENT' at line 1804 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: argument 'a4wide' for option PAPER_TYPE is not a valid enum value Using the default: a4! warning: doxygen no longer ships with the FreeSans font. You may want to clear or change DOT_FONTNAME. Otherwise you run the risk that the wrong font is being used for dot generated graphs. /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotor.h:580: warning: unbalanced grouping commands /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetraplanar.h:38: warning: multiple use of section label 'Combinations' while adding section, (first occurrence: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h, line 41) /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:336: warning: documented symbol 'int DiverseConfGen' was not declared or defined. /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/canon.h:28: warning: found documented return type for OpenBabel::CanonicalLabels that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data_utilities.h:39: warning: The following parameters of OpenBabel::extract_thermochemistry(OpenBabel::OBMol &mol, bool bVerbose, int *Nsymm, int Nrotbonds, double dbdt, double *temperature, double *DeltaHf0, double *DeltaHfT, double *DeltaGfT, double *DeltaSfT, double *S0T, double *CVT, double *CPT, std::vector< double > &Scomponents, double *ZPVE) are not documented: parameter 'Nrotbonds' parameter 'dbdt' parameter 'CPT' parameter 'ZPVE' /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:163: warning: argument 'Unnamed' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::ParseLine(const char *line) /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:163: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::ParseLine(const char *line) is not documented: parameter 'line' /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:167: warning: argument 'dhof1' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:167: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) is not documented: parameter 'dhofT' /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:154: warning: found documented return type for OpenBabel::OBFFCalculation2::SetupPointers that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:183: warning: found documented return type for OpenBabel::OBFFCalculation3::SetupPointers that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:214: warning: found documented return type for OpenBabel::OBFFCalculation4::SetupPointers that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:53: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:63: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:65: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfPoints that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:69: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfSteps that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotamer.h:90: warning: found documented return type for OpenBabel::OBRotamerList::GetReferenceArray that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotamer.h:110: warning: found documented return type for OpenBabel::OBRotamerList::ExpandConformerList that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotor.h:79: warning: found documented return type for OpenBabel::OBRotorRule::GetReferenceAtoms that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/text.h:41: warning: argument 'pos' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/text.h:41: warning: argument 'ToInsertOnly' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:508: warning: argument 'cart' of command @param is not found in the argument list of OBUnitCell::MinimumImageFractional(vector3 frac) /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:508: warning: The following parameter of OpenBabel::OBUnitCell::MinimumImageFractional(vector3 frac) is not documented: parameter 'frac' make[5]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Built target docs make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' debian/rules override_dh_auto_test make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' BABEL_LIBDIR=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ dh_auto_test cd builddir && make -j20 test ARGS\+=--verbose ARGS\+=-j20 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Running tests... /usr/bin/ctest --force-new-ctest-process --verbose -j20 UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Test project /build/reproducible-path/openbabel-3.1.1+dfsg/builddir Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: test_align_1 1: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "1" 1: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 1: Environment variables: 1: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 1: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 1: Test timeout computed to be: 1500 test 2 Start 2: test_align_2 2: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "2" 2: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 2: Environment variables: 2: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 2: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 2: Test timeout computed to be: 1500 test 3 Start 3: test_align_3 3: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "3" 3: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 3: Environment variables: 3: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 3: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 3: Test timeout computed to be: 1500 test 4 Start 4: test_align_4 4: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "4" 4: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 4: Environment variables: 4: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 4: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 4: Test timeout computed to be: 1500 test 5 Start 5: test_align_5 5: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "5" 5: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 5: Environment variables: 5: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 5: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 5: Test timeout computed to be: 1500 test 6 Start 6: test_alias_1 6: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aliastest" "1" 6: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 6: Environment variables: 6: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 6: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 6: Test timeout computed to be: 1500 test 7 Start 7: test_automorphism_1 7: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "1" 7: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 7: Environment variables: 7: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 7: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 7: Test timeout computed to be: 1500 test 8 Start 8: test_automorphism_2 8: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "2" 8: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 8: Environment variables: 8: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 8: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 8: Test timeout computed to be: 1500 test 9 Start 9: test_automorphism_3 9: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "3" 9: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 9: Environment variables: 9: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 9: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 9: Test timeout computed to be: 1500 test 10 Start 10: test_automorphism_4 10: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "4" 10: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 10: Environment variables: 10: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 10: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 10: Test timeout computed to be: 1500 test 11 Start 11: test_automorphism_5 11: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "5" 11: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 11: Environment variables: 11: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 11: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 11: Test timeout computed to be: 1500 test 12 Start 12: test_automorphism_6 12: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "6" 12: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 12: Environment variables: 12: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 12: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 12: Test timeout computed to be: 1500 test 13 Start 13: test_automorphism_7 13: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "7" 13: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 13: Environment variables: 13: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 13: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 13: Test timeout computed to be: 1500 test 14 Start 14: test_automorphism_8 14: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "8" 14: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 14: Environment variables: 14: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 14: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 14: Test timeout computed to be: 1500 test 15 Start 15: test_automorphism_9 15: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "9" 15: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 15: Environment variables: 15: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 15: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 15: Test timeout computed to be: 1500 test 16 Start 16: test_automorphism_10 16: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "10" 16: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 16: Environment variables: 16: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 16: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 16: Test timeout computed to be: 1500 test 17 Start 17: test_builder_1 17: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "1" 17: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 17: Environment variables: 17: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 17: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 17: Test timeout computed to be: 1500 test 18 Start 18: test_builder_2 18: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "2" 18: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 18: Environment variables: 18: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 18: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 18: Test timeout computed to be: 1500 test 19 Start 19: test_builder_3 19: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "3" 19: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 19: Environment variables: 19: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 19: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 19: Test timeout computed to be: 1500 test 20 Start 20: test_builder_4 20: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "4" 20: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 20: Environment variables: 20: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 20: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 20: Test timeout computed to be: 1500 7: testAutomorphisms 7: 8 17: Starting forcefield.sdf 18: Starting filterset.sdf 1/229 Test #1: test_align_1 ..................... Passed 0.29 sec 2/229 Test #2: test_align_2 ..................... Passed 0.27 sec 3/229 Test #3: test_align_3 ..................... Passed 0.26 sec 4/229 Test #7: test_automorphism_1 .............. Passed 0.19 sec test 21 Start 21: test_builder_5 21: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "5" 21: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 21: Environment variables: 21: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 21: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 21: Test timeout computed to be: 1500 test 22 Start 22: test_builder_6 22: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "6" 22: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 22: Environment variables: 22: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 22: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 22: Test timeout computed to be: 1500 test 23 Start 23: test_canonconsistent_1 23: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "1" 23: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 23: Environment variables: 23: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 23: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 23: Test timeout computed to be: 1500 test 24 Start 24: test_canonconsistent_2 24: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "2" 24: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 24: Environment variables: 24: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 24: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 24: Test timeout computed to be: 1500 8: Hao, Xu paper, fig. 2: structure 1 19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 9: Hao, Xu paper, fig. 2: structure 2 20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 6: 12: Hao, Xu paper, fig. 2: structure 5 10: Hao, Xu paper, fig. 2: structure 3 13: Hao, Xu paper, fig. 2: structure 6 21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O 22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 5/229 Test #6: test_alias_1 ..................... Passed 0.28 sec 6/229 Test #8: test_automorphism_2 .............. Passed 0.26 sec 7/229 Test #9: test_automorphism_3 .............. Passed 0.25 sec 8/229 Test #10: test_automorphism_4 .............. Passed 0.24 sec 9/229 Test #12: test_automorphism_6 .............. Passed 0.21 sec 10/229 Test #13: test_automorphism_7 .............. Passed 0.20 sec test 25 Start 25: test_canonconsistent_3 25: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "3" 25: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 25: Environment variables: 25: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 25: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 25: Test timeout computed to be: 1500 test 26 Start 26: test_canonfragment_1 26: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonfragmenttest" "1" 26: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 26: Environment variables: 26: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 26: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 26: Test timeout computed to be: 1500 test 27 Start 27: test_canonstable_1 27: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonstabletest" "1" 27: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 27: Environment variables: 27: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 27: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 27: Test timeout computed to be: 1500 test 28 Start 28: test_carspacegroup_1 28: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "1" 28: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 28: Environment variables: 28: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 28: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 28: Test timeout computed to be: 1500 test 29 Start 29: test_carspacegroup_2 29: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "2" 29: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 29: Environment variables: 29: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 29: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 29: Test timeout computed to be: 1500 test 30 Start 30: test_carspacegroup_3 30: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "3" 30: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 30: Environment variables: 30: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 30: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 30: Test timeout computed to be: 1500 11: Hao, Xu paper, fig. 2: structure 4 14: Hao, Xu paper, fig. 2: structure 7 15: Hao, Xu paper, fig. 2: structure 8 11/229 Test #11: test_automorphism_5 .............. Passed 0.30 sec 12/229 Test #14: test_automorphism_8 .............. Passed 0.26 sec 13/229 Test #15: test_automorphism_9 .............. Passed 0.25 sec test 31 Start 31: test_carspacegroup_4 31: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "4" 31: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 31: Environment variables: 31: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 31: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 31: Test timeout computed to be: 1500 test 32 Start 32: test_cifspacegroup_1 32: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "1" 32: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 32: Environment variables: 32: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 32: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 32: Test timeout computed to be: 1500 test 33 Start 33: test_cifspacegroup_2 33: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "2" 33: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 33: Environment variables: 33: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 33: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 33: Test timeout computed to be: 1500 16: Hao, Xu paper, fig. 2: structure 9 14/229 Test #5: test_align_5 ..................... Passed 0.42 sec 15/229 Test #16: test_automorphism_10 ............. Passed 0.35 sec test 34 Start 34: test_cifspacegroup_3 34: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "3" 34: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 34: Environment variables: 34: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 34: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 34: Test timeout computed to be: 1500 test 35 Start 35: test_cifspacegroup_4 35: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "4" 35: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 35: Environment variables: 35: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 35: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 35: Test timeout computed to be: 1500 24: PASSED TESTS: 10/10 21: ============================== 21: *** Open Babel Warning in ParseSmiles 21: Ignoring stereochemistry. Not enough connections to this atom. 16/229 Test #4: test_align_4 ..................... Passed 0.55 sec 17/229 Test #24: test_canonconsistent_2 ........... Passed 0.26 sec 18/229 Test #26: test_canonfragment_1 ............. Passed 0.21 sec test 36 Start 36: test_cifspacegroup_5 36: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "5" 36: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 36: Environment variables: 36: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 36: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 36: Test timeout computed to be: 1500 test 37 Start 37: test_cifspacegroup_6 37: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "6" 37: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 37: Environment variables: 37: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 37: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 37: Test timeout computed to be: 1500 test 38 Start 38: test_cifspacegroup_7 38: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "7" 38: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 38: Environment variables: 38: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 38: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 38: Test timeout computed to be: 1500 19/229 Test #34: test_cifspacegroup_3 ............. Passed 0.08 sec test 39 Start 39: test_cifspacegroup_8 39: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "8" 39: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 39: Environment variables: 39: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 39: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 39: Test timeout computed to be: 1500 25: PASSED TESTS: 20/20 20/229 Test #28: test_carspacegroup_1 ............. Passed 0.26 sec test 40 Start 40: test_cifspacegroup_9 40: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "9" 40: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 40: Environment variables: 40: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 40: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 40: Test timeout computed to be: 1500 21/229 Test #25: test_canonconsistent_3 ........... Passed 0.32 sec test 41 Start 41: test_cifspacegroup_10 41: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "10" 41: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 41: Environment variables: 41: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 41: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 41: Test timeout computed to be: 1500 18: 56 22/229 Test #20: test_builder_4 ................... Passed 0.47 sec test 42 Start 42: test_cifspacegroup_11 42: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "11" 42: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 42: Environment variables: 42: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 42: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 42: Test timeout computed to be: 1500 23/229 Test #19: test_builder_3 ................... Passed 0.62 sec test 43 Start 43: test_cifspacegroup_12 43: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "12" 43: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 43: Environment variables: 43: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 43: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 43: Test timeout computed to be: 1500 17: 24/229 Test #21: test_builder_5 ................... Passed 0.69 sec 25/229 Test #22: test_builder_6 ................... Passed 0.68 sec 26/229 Test #29: test_carspacegroup_2 ............. Passed 0.55 sec test 44 Start 44: test_cifspacegroup_13 44: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "13" 44: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 44: Environment variables: 44: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 44: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 44: Test timeout computed to be: 1500 test 45 Start 45: test_cistrans_1 45: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "1" 45: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 45: Environment variables: 45: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 45: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 45: Test timeout computed to be: 1500 test 46 Start 46: test_cistrans_2 46: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "2" 46: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 46: Environment variables: 46: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 46: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 46: Test timeout computed to be: 1500 27/229 Test #45: test_cistrans_1 .................. Passed 0.03 sec test 47 Start 47: test_cistrans_3 47: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "3" 47: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 47: Environment variables: 47: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 47: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 47: Test timeout computed to be: 1500 28/229 Test #30: test_carspacegroup_3 ............. Passed 0.64 sec 29/229 Test #46: test_cistrans_2 .................. Passed 0.06 sec test 48 Start 48: test_cistrans_4 48: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "4" 48: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 48: Environment variables: 48: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 48: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 48: Test timeout computed to be: 1500 test 49 Start 49: test_cistrans_5 49: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "5" 49: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 49: Environment variables: 49: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 49: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 49: Test timeout computed to be: 1500 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : double bond begin id is invalid. 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : double bond end id is invalid. 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. 30/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec 31/229 Test #48: test_cistrans_4 .................. Passed 0.10 sec test 50 Start 50: test_cistrans_6 50: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "6" 50: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 50: Environment variables: 50: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 50: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 50: Test timeout computed to be: 1500 test 51 Start 51: test_cistrans_7 51: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "7" 51: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 51: Environment variables: 51: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 51: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 51: Test timeout computed to be: 1500 32/229 Test #49: test_cistrans_5 .................. Passed 0.13 sec 33/229 Test #40: test_cifspacegroup_9 ............. Passed 0.53 sec test 52 Start 52: test_cistrans_8 52: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "8" 52: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 52: Environment variables: 52: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 52: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 52: Test timeout computed to be: 1500 test 53 Start 53: test_cistrans_9 53: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "9" 53: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 53: Environment variables: 53: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 53: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 53: Test timeout computed to be: 1500 34/229 Test #32: test_cifspacegroup_1 ............. Passed 0.79 sec test 54 Start 54: test_conversion_1 54: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "conversion" "1" 54: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 54: Environment variables: 54: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 54: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 54: Test timeout computed to be: 1500 35/229 Test #44: test_cifspacegroup_13 ............ Passed 0.29 sec test 55 Start 55: test_graphsym_1 55: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "1" 55: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 55: Environment variables: 55: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 55: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 55: Test timeout computed to be: 1500 55: Testing generic smiles <-> canonical smiles 52: ============================== 52: *** Open Babel Information in IsOnSameAtom 52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 53: ============================== 53: *** Open Babel Information in IsOnSameAtom 53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 36/229 Test #52: test_cistrans_8 .................. Passed 0.13 sec 37/229 Test #53: test_cistrans_9 .................. Passed 0.25 sec test 56 Start 56: test_graphsym_2 56: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "2" 56: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 56: Environment variables: 56: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 56: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 56: Test timeout computed to be: 1500 test 57 Start 57: test_graphsym_3 57: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "3" 57: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 57: Environment variables: 57: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 57: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 57: Test timeout computed to be: 1500 55: smiles: C[C@H](O)N 55: mol1.NumAtoms = 4 55: canSmiles: C[C@H](O)N 55: mol2.NumAtoms = 4 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: Cl[C@@](CCl)(I)Br 55: mol1.NumAtoms = 6 55: canSmiles: ClC[C@](I)(Br)Cl 55: mol2.NumAtoms = 6 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: Cl/C=C/F 55: mol1.NumAtoms = 4 55: canSmiles: F/C=C/Cl 55: mol2.NumAtoms = 4 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 55: mol1.NumAtoms = 19 55: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O 55: mol2.NumAtoms = 19 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5 55: mol1.NumAtoms = 23 55: canSmiles: COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3 55: mol2.NumAtoms = 23 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 55: mol1.NumAtoms = 12 55: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O 55: mol2.NumAtoms = 12 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 55: mol1.NumAtoms = 23 55: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC 55: mol2.NumAtoms = 23 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C 55: mol1.NumAtoms = 18 55: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C 55: mol2.NumAtoms = 18 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC[C@H](O1)CC[C@@]12CCCO2 55: mol1.NumAtoms = 11 55: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 55: mol2.NumAtoms = 11 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CN1CCC[C@H]1c2cccnc2 55: mol1.NumAtoms = 12 55: canSmiles: CN1CCC[C@H]1c1cccnc1 55: mol2.NumAtoms = 12 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N 55: mol1.NumAtoms = 17 55: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O 55: mol2.NumAtoms = 17 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl 55: mol1.NumAtoms = 31 55: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C 55: mol2.NumAtoms = 31 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O 55: mol1.NumAtoms = 21 55: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C 55: mol2.NumAtoms = 21 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 55: mol1.NumAtoms = 11 55: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C 55: mol2.NumAtoms = 11 55: . 55: 56: Testing generic smiles <-> canonical smiles 38/229 Test #31: test_carspacegroup_4 ............. Passed 1.09 sec 39/229 Test #38: test_cifspacegroup_7 ............. Passed 0.91 sec 40/229 Test #50: test_cistrans_6 .................. Passed 0.36 sec 41/229 Test #51: test_cistrans_7 .................. Passed 0.35 sec 42/229 Test #55: test_graphsym_1 .................. Passed 0.24 sec test 58 Start 58: test_graphsym_4 58: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "4" 58: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 58: Environment variables: 58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 58: Test timeout computed to be: 1500 test 59 Start 59: test_graphsym_5 59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" 59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 59: Environment variables: 59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 59: Test timeout computed to be: 1500 test 60 Start 60: test_gzip_1 60: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" 60: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 60: Environment variables: 60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 60: Test timeout computed to be: 1500 test 61 Start 61: test_addh_1 61: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" 61: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 61: Environment variables: 61: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 61: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 61: Test timeout computed to be: 1500 test 62 Start 62: test_implicitH_1 62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" 62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 62: Environment variables: 62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 62: Test timeout computed to be: 1500 57: stereo/razinger_fig3.mol 54: ============================== 54: *** Open Babel Warning in WriteMolecule 54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 58: stereo/razinger_fig7_20.mol 59: stereo/razinger_fig7_48.mol 60: 60: # Testing gzip handling... 61: 61: # Testing addh handling... 54: # Unit tests for OBConversion 54: 1..9 54: ok 1 54: ok 2 54: ok 3 54: ok 4 54: ok 5 54: ok 6 54: ok 7 54: ok 8 56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O 56: mol1.NumAtoms = 24 56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O 56: mol2.NumAtoms = 24 56: . 56: 43/229 Test #54: test_conversion_1 ................ Passed 0.40 sec test 63 Start 63: test_lssr_1 63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" 63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 63: Environment variables: 63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 63: Test timeout computed to be: 1500 44/229 Test #56: test_graphsym_2 .................. Passed 0.18 sec test 64 Start 64: test_lssr_2 64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" 64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 64: Environment variables: 64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 64: Test timeout computed to be: 1500 58: 1: 3 58: 2: 3 58: 3: 4 58: 4: 5 58: 5: 5 58: 6: 4 58: 7: 1 58: 8: 1 58: 9: 2 58: 10: 2 58: stereo/razinger_fig7_21.mol 58: 1: 4 58: 2: 6 58: 3: 5 58: 4: 7 58: 5: 5 58: 6: 6 58: 7: 2 58: 8: 3 58: 9: 3 58: 10: 1 58: 11: 1 58: stereo/razinger_fig7_22.mol 58: 1: 2 58: 2: 2 58: 3: 2 58: 4: 2 58: 5: 1 58: 6: 1 58: 7: 1 58: 8: 1 58: stereo/razinger_fig7_23.mol 58: 1: 4 58: 2: 3 58: 3: 4 58: 4: 3 58: 5: 1 58: 6: 2 58: 7: 1 58: 8: 2 58: stereo/razinger_fig7_24.mol 58: 1: 4 58: 2: 3 58: 3: 3 58: 4: 4 58: 5: 2 58: 6: 2 58: 7: 1 58: 8: 1 58: stereo/razinger_fig7_25.mol 58: 1: 2 58: 2: 3 58: 3: 4 58: 4: 2 58: 5: 3 58: 6: 3 58: 7: 4 58: 8: 4 58: 9: 1 58: 10: 4 58: 11: 1 58: 12: 1 58: 13: 2 58: 14: 3 58: 15: 2 58: 16: 1 58: stereo/razinger_fig7_26.mol 58: 1: 4 58: 2: 3 58: 3: 3 58: 4: 4 58: 5: 3 58: 6: 3 58: 7: 1 58: 8: 1 58: 9: 2 58: 10: 2 58: 11: 2 58: 12: 2 58: stereo/razinger_fig7_27.mol 58: 1: 6 58: 2: 4 58: 3: 5 58: 4: 8 58: 5: 5 58: 6: 4 58: 7: 7 58: 8: 2 58: 9: 3 58: 10: 1 58: stereo/razinger_fig7_28.mol 58: 1: 2 58: 2: 3 58: 3: 2 58: 4: 3 58: 5: 2 58: 6: 3 58: 7: 1 58: 8: 1 58: 9: 1 58: stereo/razinger_fig7_29.mol 58: 1: 3 58: 2: 5 58: 3: 4 58: 4: 6 58: 5: 4 58: 6: 5 58: 7: 1 58: 8: 1 58: 9: 2 57: 1: 1 57: 2: 1 57: 3: 1 57: 4: 1 57: 5: 2 57: 6: 2 57: 7: 2 57: 8: 2 57: 9: 3 57: 10: 3 57: 11: 3 57: 12: 3 57: 13: 4 57: 14: 4 57: stereo/razinger_fig7_1.mol 57: 1: 1 57: 2: 5 57: 3: 2 57: 4: 4 57: 5: 3 57: stereo/razinger_fig7_2.mol 57: 1: 4 57: 2: 5 57: 3: 7 57: 4: 6 57: 5: 6 57: 6: 7 57: 7: 5 57: 8: 4 57: 9: 3 57: 10: 3 57: 11: 2 57: 12: 2 57: 13: 1 57: 14: 1 57: stereo/razinger_fig7_3.mol 57: 1: 3 57: 2: 5 57: 3: 1 57: 4: 5 57: 5: 6 57: 6: 3 57: 7: 7 57: 8: 7 57: 9: 2 57: 10: 2 57: 11: 4 57: 12: 4 57: stereo/razinger_fig7_4.mol 57: 1: 7 57: 2: 5 57: 3: 6 57: 4: 6 57: 5: 3 57: 6: 4 57: 7: 1 57: 8: 2 57: 9: 4 57: 10: 3 57: stereo/razinger_fig7_5.mol 57: 1: 4 57: 2: 4 57: 3: 4 57: 4: 5 57: 5: 3 57: 6: 3 57: 7: 3 57: 8: 1 57: 9: 2 57: 10: 1 57: 11: 2 57: 12: 2 57: 13: 1 57: stereo/razinger_fig7_6.mol 57: 1: 3 57: 2: 4 57: 3: 3 57: 4: 3 57: 5: 3 57: 6: 1 57: 7: 2 57: 8: 1 57: 9: 2 57: 10: 1 57: 11: 2 57: 12: 1 57: 13: 2 57: stereo/razinger_fig7_7.mol 57: 1: 6 57: 2: 7 57: 3: 5 57: 4: 6 57: 5: 6 57: 6: 1 57: 7: 4 57: 8: 3 57: 9: 2 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_8.mol 57: 1: 6 57: 2: 7 57: 3: 5 57: 4: 6 57: 5: 5 57: 6: 1 57: 7: 2 57: 8: 1 57: 9: 2 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_9.mol 57: 1: 8 57: 2: 10 57: 3: 9 57: 4: 8 57: 5: 7 57: 6: 5 57: 7: 2 57: 8: 1 57: 9: 6 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_10.mol 57: 1: 10 57: 2: 13 57: 3: 11 57: 4: 12 57: 5: 9 57: 6: 5 57: 7: 2 57: 8: 1 57: 9: 6 57: 10: 7 57: 11: 8 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_11.mol 57: 1: 2 57: 2: 8 57: 3: 1 57: 4: 4 57: 5: 3 57: 6: 4 57: 7: 7 57: 8: 5 57: 9: 5 57: 10: 6 57: 11: 3 57: 12: 7 57: 13: 1 57: 14: 2 57: 15: 6 57: 16: 8 57: 17: 9 57: stereo/razinger_fig7_12.mol 57: 1: 6 57: 2: 16 57: 3: 5 57: 4: 4 57: 5: 7 57: 6: 8 57: 7: 13 57: 8: 11 57: 9: 9 57: 10: 12 57: 11: 3 57: 12: 15 57: 13: 1 57: 14: 2 57: 15: 10 57: 16: 14 57: 17: 17 57: stereo/razinger_fig7_13.mol 57: 1: 4 57: 2: 4 57: 3: 3 57: 4: 2 57: 5: 1 57: 6: 3 57: 7: 1 57: 8: 2 57: 9: 3 57: 10: 2 57: 11: 1 57: 12: 3 57: 13: 2 57: 14: 1 57: stereo/razinger_fig7_14.mol 57: 1: 2 57: 2: 3 57: 3: 4 57: 4: 4 57: 5: 3 57: 6: 1 57: 7: 1 57: stereo/razinger_fig7_15.mol 57: 1: 4 57: 2: 3 57: 3: 5 57: 4: 5 57: 5: 3 57: 6: 2 57: 7: 2 57: 8: 1 57: stereo/razinger_fig7_16.mol 57: 1: 2 57: 2: 3 57: 3: 4 57: 4: 4 57: 5: 3 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_17.mol 57: 1: 3 57: 2: 5 57: 3: 4 57: 4: 5 57: 5: 3 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_18.mol 57: 1: 3 57: 2: 2 57: 3: 2 57: 4: 3 57: 5: 2 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_19.mol 57: 1: 3 57: 2: 4 57: 3: 5 57: 4: 6 57: 5: 5 57: 6: 4 57: 7: 1 57: 8: 2 57: 9: 2 63: Shuffling: aromatics.smi 45/229 Test #58: test_graphsym_4 .................. Passed 0.16 sec test 65 Start 65: test_lssr_3 65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" 65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 65: Environment variables: 65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 65: Test timeout computed to be: 1500 64: Shuffling: nci.smi 46/229 Test #57: test_graphsym_3 .................. Passed 0.20 sec test 66 Start 66: test_lssr_4 66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" 66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 66: Environment variables: 66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 66: Test timeout computed to be: 1500 59: 1: 2 59: 2: 3 59: 3: 3 59: 4: 2 59: 5: 1 59: 6: 1 59: 7: 2 59: 8: 1 59: 9: 1 59: 10: 2 59: stereo/razinger_fig7_49.mol 59: 1: 5 59: 2: 11 59: 3: 10 59: 4: 7 59: 5: 2 59: 6: 3 59: 7: 6 59: 8: 4 59: 9: 9 59: 10: 8 59: 11: 1 59: stereo/razinger_fig7_50.mol 59: 1: 3 59: 2: 5 59: 3: 5 59: 4: 3 59: 5: 1 59: 6: 1 59: 7: 4 59: 8: 2 59: 9: 4 59: stereo/razinger_fig7_51.mol 59: 1: 3 59: 2: 6 59: 3: 7 59: 4: 5 59: 5: 1 59: 6: 2 59: 7: 4 59: 8: 4 59: 9: 6 59: 10: 7 59: 11: 3 59: 12: 2 59: 13: 1 59: 14: 5 59: stereo/razinger_fig7_52.mol 59: 1: 2 59: 2: 4 59: 3: 4 59: 4: 2 59: 5: 1 59: 6: 1 59: 7: 3 59: 8: 4 59: 9: 4 59: 10: 3 59: 11: 2 59: 12: 1 59: 13: 1 59: 14: 2 59: stereo/razinger_fig7_58.mol 59: 1: 3 59: 2: 2 59: 3: 4 59: 4: 4 59: 5: 5 59: 6: 2 59: 7: 3 59: 8: 3 59: 9: 3 59: 10: 1 59: 11: 1 59: stereo/razinger_fig7_59.mol 59: 1: 2 59: 2: 4 59: 3: 2 59: 4: 3 59: 5: 3 59: 6: 2 59: 7: 3 59: 8: 3 59: 9: 2 59: 10: 1 59: 11: 1 59: 12: 1 59: 13: 1 59: stereo/razinger_fig7_60.mol 59: 1: 3 59: 2: 7 59: 3: 4 59: 4: 5 59: 5: 6 59: 6: 4 59: 7: 5 59: 8: 6 59: 9: 3 59: 10: 2 59: 11: 1 59: 12: 2 59: 13: 1 59: stereo/razinger_fig7_64.mol 59: 1: 4 59: 2: 7 59: 3: 6 59: 4: 8 59: 5: 3 59: 6: 2 59: 7: 4 59: 8: 2 59: 9: 3 59: 10: 8 59: 11: 5 59: 12: 5 59: 13: 1 59: 14: 1 59: stereo/razinger_fig7_69.mol 59: 1: 2 59: 2: 2 59: 3: 2 59: 4: 2 59: 5: 2 59: 6: 2 59: 7: 1 59: 8: 1 59: 9: 1 59: 10: 1 59: 11: 1 59: 12: 1 65: Shuffling: attype.00.smi 66: Shuffling: rings/tetrahedron.mdl 47/229 Test #59: test_graphsym_5 .................. Passed 0.18 sec test 67 Start 67: test_lssr_5 67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" 67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 67: Environment variables: 67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 67: Test timeout computed to be: 1500 67: Verify LSSR: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/10gs_vww.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/12gs_0hh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/13gs_sas.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/19gs_bsp.sdf 48/229 Test #43: test_cifspacegroup_12 ............ Passed 0.87 sec test 68 Start 68: test_isomorphism_1 68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" 68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 68: Environment variables: 68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 68: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a2n_tet.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a42_bzu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4l_dcf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4m_prh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4q_dpc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4r_gnh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5h_bba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5v_y3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6v_npc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6w_nip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a72_pad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7a_adc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7x_fka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a82_dnn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a85_0dy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a86_0zb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a8t_061.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a96_xan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a97_5gp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aax_bpm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ab8_fok.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aco_tra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf 66: Shuffling: rings/cubane.mdl 66: Shuffling: rings/cubane2.mdl 49/229 Test #42: test_cifspacegroup_11 ............ Passed 1.16 sec test 69 Start 69: test_isomorphism_2 69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" 69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 69: Environment variables: 69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 69: Test timeout computed to be: 1500 67: Verify LSSR: rings/cubane.mdl 67: Verify LSSR: rings/cubane2.mdl 67: Verify LSSR: rings/octahedron.mdl 67: Verify LSSR: rings/bridged1.mdl 67: Verify LSSR: rings/fullerene20.mdl 67: Verify LSSR: rings/fullerene60.mdl 66: Shuffling: rings/octahedron.mdl 66: Shuffling: rings/bridged1.mdl 66: Shuffling: rings/fullerene20.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adb_cnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1add_1da.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adg_sad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ady_ham.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aed_dti.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aef_3ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeh_24t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aej_nvi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aek_idm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aem_mpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aen_25t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aer_tia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aev_amt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afc_scr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afl_atr.sdf 62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 62: 62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 62: 62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2 62: 62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54 62: 62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37 62: 62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38 62: 62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32 62: 62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36 62: 62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5 62: 62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2 62: 62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6 62: 62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18 62: 62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15 62: 62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12 62: 62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20 62: 62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13 62: 62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17 62: 62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15 62: 62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22 62: 62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22 62: 62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3 62: 62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4 62: 62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 62: 50/229 Test #36: test_cifspacegroup_5 ............. Passed 1.39 sec test 70 Start 70: test_isomorphism_3 70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" 70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 70: Environment variables: 70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 70: Test timeout computed to be: 1500 66: Shuffling: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afq_0fg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1agw_su2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai3_ndo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai4_dhy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai5_mnp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aj2_2ph.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajn_aan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajp_omd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajq_spa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajv_nmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajx_ah1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1akc_ppe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al7_hst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al8_dhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aln_ctd.sdf 69: testIsomorphism2 69: 1 51/229 Test #33: test_cifspacegroup_2 ............. Passed 1.60 sec 52/229 Test #62: test_implicitH_1 ................. Passed 0.48 sec 53/229 Test #67: test_lssr_5 ...................... Passed 0.34 sec 54/229 Test #68: test_isomorphism_1 ............... Passed 0.25 sec 55/229 Test #69: test_isomorphism_2 ............... Passed 0.12 sec test 71 Start 71: test_isomorphism_4 71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" 71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 71: Environment variables: 71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 71: Test timeout computed to be: 1500 test 72 Start 72: test_isomorphism_5 72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" 72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 72: Environment variables: 72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 72: Test timeout computed to be: 1500 test 73 Start 73: test_isomorphism_6 73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" 73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 73: Environment variables: 73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 73: Test timeout computed to be: 1500 test 74 Start 74: test_isomorphism_7 74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" 74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 74: Environment variables: 74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 74: Test timeout computed to be: 1500 test 75 Start 75: test_isomorphism_8 75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" 75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 75: Environment variables: 75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 75: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1alw_isa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ami_mic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1amr_mae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1an9_be2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aob_ddu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aod_ins.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aoe_gw3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aqx_gtd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1arh_ppd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asc_npl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asl_pla.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1at1_pct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1atl_0qi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ax9_edr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ayp_inb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az1_alr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az8_in4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1azm_azm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b3d_s27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b42_m1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b48_hag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b57_pgh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b5q_md2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b7y_fya.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8n_img.sdf 70: testIsomorphism3 23: PASSED TESTS: 18/18 35: ============================== 35: *** Open Babel Warning in Find 35: Unknown space group error, please file a bug report. 35: ============================== 35: *** Open Babel Warning in Do 35: Converting to P 1 cell using available symmetry transformations. 71: testIsomorphism4 73: testAutomorphismMask 74: testAutomorphismMask2 56/229 Test #23: test_canonconsistent_1 ........... Passed 1.83 sec 57/229 Test #35: test_cifspacegroup_4 ............. Passed 1.59 sec test 76 Start 76: test_isomorphism_9 76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" 76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 76: Environment variables: 76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 76: Test timeout computed to be: 1500 test 77 Start 77: test_multicml_1 77: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "multicmltest" "1" 77: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 77: Environment variables: 77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 77: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8o_imh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8y_in7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b99_fup.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9i_pxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9s_fdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9t_rai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9v_ra2.sdf 70: 2 75: testAutomorphismPreMapping 76: testIsomorphism9 77: 77: # Testing handling of multi-molecule cml files... 58/229 Test #70: test_isomorphism_3 ............... Passed 0.14 sec test 78 Start 78: test_periodic_1 78: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "1" 78: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 78: Environment variables: 78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 78: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb6_umg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb7_gum.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bjv_gp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bk0_acv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkc_inn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bke_b3i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkm_1c5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bky_1mc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bl4_ap1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bma_0qh.sdf 72: 3 72: 1 72: 2 72: 1 59/229 Test #72: test_isomorphism_5 ............... Passed 0.28 sec 60/229 Test #74: test_isomorphism_7 ............... Passed 0.25 sec 61/229 Test #76: test_isomorphism_9 ............... Passed 0.20 sec 62/229 Test #77: test_multicml_1 .................. Passed 0.19 sec test 79 Start 79: test_periodic_2 79: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "2" 79: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 79: Environment variables: 79: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 79: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 79: Test timeout computed to be: 1500 test 80 Start 80: test_periodic_3 80: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "3" 80: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 80: Environment variables: 80: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 80: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 80: Test timeout computed to be: 1500 test 81 Start 81: test_periodic_4 81: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "4" 81: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 81: Environment variables: 81: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 81: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 81: Test timeout computed to be: 1500 test 82 Start 82: test_regressions_1 82: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1" 82: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 82: Environment variables: 82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 82: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bn3_al6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnm_al8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnn_al1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnt_al2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1boz_prd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bq4_bhc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqi_sba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqm_hby.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqo_n25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br5_neo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br6_pt1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs1_daa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs4_2pe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bsj_mln.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bso_brc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bug_urs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bv7_xv6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bvr_tht.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bwf_atf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx4_adn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx6_ba1.sdf 73: 4 73: 8 73: 0 1 2 3 4 5 9 8 7 10 11 12 13 73: 0 1 2 3 4 5 9 8 13 12 11 10 7 73: 4 3 2 1 0 5 9 8 7 10 11 12 13 73: 4 3 2 1 0 5 9 8 13 12 11 10 7 73: 10 7 8 13 12 11 9 2 1 0 5 4 3 73: 10 7 8 13 12 11 9 2 3 4 5 0 1 73: 12 13 8 7 10 11 9 2 1 0 5 4 3 73: 12 13 8 7 10 11 9 2 3 4 5 0 1 75: 2 63/229 Test #37: test_cifspacegroup_6 ............. Passed 1.84 sec 64/229 Test #73: test_isomorphism_6 ............... Passed 0.35 sec 65/229 Test #75: test_isomorphism_8 ............... Passed 0.32 sec 66/229 Test #78: test_periodic_1 .................. Passed 0.10 sec 67/229 Test #79: test_periodic_2 .................. Passed 0.08 sec 68/229 Test #81: test_periodic_4 .................. Passed 0.05 sec test 83 Start 83: test_regressions_221 83: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "221" 83: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 83: Environment variables: 83: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 83: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 83: Test timeout computed to be: 1500 test 84 Start 84: test_regressions_222 84: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "222" 84: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 84: Environment variables: 84: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 84: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 84: Test timeout computed to be: 1500 test 85 Start 85: test_regressions_223 85: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "223" 85: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 85: Environment variables: 85: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 85: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 85: Test timeout computed to be: 1500 test 86 Start 86: test_regressions_224 86: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "224" 86: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 86: Environment variables: 86: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 86: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 86: Test timeout computed to be: 1500 test 87 Start 87: test_regressions_225 87: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "225" 87: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 87: Environment variables: 87: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 87: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 87: Test timeout computed to be: 1500 test 88 Start 88: test_regressions_226 88: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "226" 88: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 88: Environment variables: 88: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 88: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 88: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxm_erg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxo_pp7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxq_pp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bye_ata.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzc_tpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzj_pic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzl_gcg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzm_mzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzs_bsi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzy_imu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0t_bm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0u_bm5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1b_gca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1c_612.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1h_mmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1x_hfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c22_mf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c23_mph.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c24_mpj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c29_he1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c2t_nhs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3e_nhr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3q_tze.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c50_chi.sdf 69/229 Test #41: test_cifspacegroup_10 ............ Passed 1.88 sec 70/229 Test #80: test_periodic_3 .................. Passed 0.18 sec test 89 Start 89: test_regressions_227 89: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "227" 89: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 89: Environment variables: 89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 89: Test timeout computed to be: 1500 test 90 Start 90: test_regressions_228 90: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "228" 90: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 90: Environment variables: 90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 90: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5y_esp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5z_bam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c72_epy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c81_fdq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c83_oai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c84_761.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c85_oba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c86_opa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c88_ota.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8l_bin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8t_tr1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c97_ict.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9d_hf1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9e_mp1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 32 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9y_nva.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ca7_eno.sdf 71/229 Test #82: test_regressions_1 ............... Passed 0.19 sec test 91 Start 91: test_regressions_240 91: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "240" 91: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 91: Environment variables: 91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 91: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1caq_dps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cel_ibz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cet_clq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cg4_imo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgk_nar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgl_0ed.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ch8_gpx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1chw_hxc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cj1_c78.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjb_irp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjf_hom.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjk_tat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjp_mug.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ck6_sha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cml_mlc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cnw_eg1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cny_eg3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1com_pre.sdf 72/229 Test #83: test_regressions_221 ............. Passed 0.27 sec test 92 Start 92: test_regressions_241 92: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "241" 92: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 92: Environment variables: 92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 92: Test timeout computed to be: 1500 88: Rep: 0 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [HH] ([HH]) 88: 3 C --> C (C) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [CH] ([CH]) 88: 6 [CH3] --> [CH3] ([CH3]) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> [CH5] ([CH5]) 88: 9 C[H] --> C (C) 88: 10 [C][H] --> [CH] ([CH]) 88: 11 [CH3][H] --> C (C) 88: 12 [CH2]([H])[H] --> C (C) 88: 13 [U][H] --> [UH] ([UH]) 88: 14 [UH2] --> [UH2] ([UH2]) 88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 20 C[H:1] --> C (C) 88: 21 C[2H] --> C[2H] (C[2H]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 1 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [HH] ([HH]) 88: 3 C --> C (C) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [CH] ([CH]) 88: 6 [CH3] --> [CH3] ([CH3]) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> [CH5] ([CH5]) 88: 9 C[H] --> C[H] (C[H]) 88: 10 [C][H] --> [C][H] ([C][H]) 88: 11 [CH3][H] --> C[H] (C[H]) 88: 12 [CH2]([H])[H] --> C([H])[H] (C([H])[H]) 88: 13 [U][H] --> [U][H] ([U][H]) 88: 14 [UH2] --> [UH2] ([UH2]) 88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) 88: 20 C[H:1] --> C[H] (C[H]) 88: 21 C[2H] --> C[2H] (C[2H]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 2 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [H][H] ([H][H]) 88: 3 C --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [C][H] ([C][H]) 88: 6 [CH3] --> [C]([H])([H])[H] ([C]([H])([H])[H]) 88: 7 [CH4] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 8 [CH5] --> [C]([H])([H])([H])([H])[H] ([C]([H])([H])([H])([H])[H]) 88: 9 C[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 10 [C][H] --> [C][H] ([C][H]) 88: 11 [CH3][H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 12 [CH2]([H])[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 13 [U][H] --> [U][H] ([U][H]) 88: 14 [UH2] --> [U]([H])[H] ([U]([H])[H]) 88: 15 [C@@H](Br)(Cl)I --> [C@](Br)(Cl)(I)[H] ([C@](Br)(Cl)(I)[H]) 88: 16 Br[C@@H](Cl)I --> Br[C@@](Cl)(I)[H] (Br[C@@](Cl)(I)[H]) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) 88: 20 C[H:1] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 21 C[2H] --> C([2H])([H])([H])[H] (C([2H])([H])([H])[H]) 88: 22 c1ccccc1 --> c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H] (c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H]) 88: 23 c1cnccc1 --> c1(c(nc(c(c1[H])[H])[H])[H])[H] (c1(c(nc(c(c1[H])[H])[H])[H])[H]) 88: 24 c1c[nH]cc1 --> c1(c(n(c(c1[H])[H])[H])[H])[H] (c1(c(n(c(c1[H])[H])[H])[H])[H]) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 3 88: 0 [H] --> [#1] ([#1]) 88: 1 [H][H] --> [#1][#1] ([#1][#1]) 88: 2 [HH] --> [#1] ([#1]) 88: 3 C --> C (C) 88: 4 [C] --> C (C) 88: 5 [CH] --> C (C) 88: 6 [CH3] --> C (C) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> C (C) 88: 9 C[H] --> [C!H0] ([C!H0]) 88: 10 [C][H] --> [C!H0] ([C!H0]) 88: 11 [CH3][H] --> [C!H0] ([C!H0]) 88: 12 [CH2]([H])[H] --> [C!H0!H1] ([C!H0!H1]) 88: 13 [U][H] --> [U!H0] ([U!H0]) 88: 14 [UH2] --> [U] ([U]) 88: 15 [C@@H](Br)(Cl)I --> [C](Br)(Cl)I ([C](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C](Cl)I (Br[C](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 20 C[H:1] --> [C!H0] ([C!H0]) 88: 21 C[2H] --> C[2#1] (C[2#1]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) 88: 25 F[I]F --> FIF (FIF) 71: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp4_bnz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp6_bub.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cps_cpm.sdf 73/229 Test #39: test_cifspacegroup_8 ............. Passed 2.19 sec 74/229 Test #63: test_lssr_1 ...................... Passed 1.19 sec 75/229 Test #71: test_isomorphism_4 ............... Passed 0.76 sec 76/229 Test #88: test_regressions_226 ............. Passed 0.28 sec 77/229 Test #91: test_regressions_240 ............. Passed 0.21 sec test 93 Start 93: test_regressions_242 93: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "242" 93: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 93: Environment variables: 93: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 93: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 93: Test timeout computed to be: 1500 test 94 Start 94: test_regressions_1794 94: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" 94: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 94: Environment variables: 94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 94: Test timeout computed to be: 1500 test 95 Start 95: test_regressions_2111 95: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" 95: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 95: Environment variables: 95: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 95: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 95: Test timeout computed to be: 1500 test 96 Start 96: test_rotor_1 96: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" 96: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 96: Environment variables: 96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 96: Test timeout computed to be: 1500 test 97 Start 97: test_rotor_2 97: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" 97: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 97: Environment variables: 97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 97: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq1_pqq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq6_py4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq7_py5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq8_py6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cqp_803.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cr6_cpu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cs4_101.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctt_dhz.sdf 78/229 Test #84: test_regressions_222 ............. Passed 0.45 sec 79/229 Test #85: test_regressions_223 ............. Passed 0.43 sec 80/229 Test #86: test_regressions_224 ............. Passed 0.41 sec 81/229 Test #87: test_regressions_225 ............. Passed 0.40 sec 82/229 Test #89: test_regressions_227 ............. Passed 0.36 sec 83/229 Test #90: test_regressions_228 ............. Passed 0.35 sec 84/229 Test #96: test_rotor_1 ..................... Passed 0.05 sec test 98 Start 98: test_rotor_3 98: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" 98: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 98: Environment variables: 98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 98: Test timeout computed to be: 1500 test 99 Start 99: test_rotor_4 99: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" 99: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 99: Environment variables: 99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 99: Test timeout computed to be: 1500 test 100 Start 100: test_shuffle_1 100: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "1" 100: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 100: Environment variables: 100: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 100: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 100: Test timeout computed to be: 1500 test 101 Start 101: test_shuffle_2 101: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" 101: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 101: Environment variables: 101: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 101: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 101: Test timeout computed to be: 1500 test 102 Start 102: test_shuffle_3 102: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "3" 102: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 102: Environment variables: 102: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 102: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 102: Test timeout computed to be: 1500 test 103 Start 103: test_shuffle_4 103: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "4" 103: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 103: Environment variables: 103: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 103: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 103: Test timeout computed to be: 1500 test 104 Start 104: test_shuffle_5 104: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "5" 104: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 104: Environment variables: 104: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 104: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 104: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctu_zeb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_103.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_3po.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cw2_hsp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cwu_tdb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx2_s58.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx9_nhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cxv_cbp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1czm_aas.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0m_blg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0x_mnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0y_onp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0z_pnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1a_dae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1b_daq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1c_nmq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1v_ptu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1w_atq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1x_4bt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6w_00r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8m_bbh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d9i_00p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dae_ikt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dag_dsd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dak_dpu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dao_fab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db4_8in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db5_6in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dcy_i3n.sdf 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 1). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 2). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 3). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 4). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 5). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 6). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 7). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 8). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 9). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 10). 95: ============================== 95: *** Open Babel Warning in InChI code 95: #1 :Omitted undefined stereo 100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 103: True Shuffling: stereo/razinger_fig7_19_spec1.mol 85/229 Test #92: test_regressions_241 ............. Passed 0.24 sec 86/229 Test #93: test_regressions_242 ............. Passed 0.35 sec 87/229 Test #95: test_regressions_2111 ............ Passed 0.32 sec 88/229 Test #94: test_regressions_1794 ............ Passed 0.33 sec test 105 Start 105: test_smiles_1 105: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "1" 105: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 105: Environment variables: 105: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 105: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 105: Test timeout computed to be: 1500 test 106 Start 106: test_smiles_2 106: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "2" 106: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 106: Environment variables: 106: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 106: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 106: Test timeout computed to be: 1500 test 107 Start 107: test_smiles_3 107: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "3" 107: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 107: Environment variables: 107: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 107: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 107: Test timeout computed to be: 1500 test 108 Start 108: test_spectrophore_1 108: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" 108: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 108: Environment variables: 108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 108: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd6_mci.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd7_1pm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddo_itr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddx_pgx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de5_rnt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de6_rns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ded_qps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dfi_nad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dg7_wrb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dgp_foh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dia_l24.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dib_l34.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1did_dig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dig_l37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dil_eqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dj9_kam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djw_cip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djy_i2p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djz_ip2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dkf_bms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dl7_nch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dm6_ph3.sdf 103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec2.mol 103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec3.mol 103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec4.mol 103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec5.mol 103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_20_spec1.mol 103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_26_spec1.mol 103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_59_spec1.mol 103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_30.mol 104: True Shuffling: stereo/canon1.mol 104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon2.mol 104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon3.mol 104: ref = C[C@@H]1CC[C@H](CC1)C canon3 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon4.mol 104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon5.mol 104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon6.mol 104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon7.mol 104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 105: testTetrahedralStereo1() 106: Testing generic smiles <-> canonical smiles 107: Testing generic smiles <-> canonical smiles 103: ref = C/C=C/C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_34.mol 103: ref = C/C=C/C(/C=C/C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_35.mol 103: ref = C/C=C/C=C/C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_36.mol 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon8.mol 104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmb_bcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_ap4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_itu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmk_ap6.sdf 103: ref = CC(/C=C/C(O)C)O 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_37.mol 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_38.mol 103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F 101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon9.mol 104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_39.mol 103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmp_dmq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dod_dob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1doh_nid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dp2_lpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpf_gdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpm_ebp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqa_mah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqo_asg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1drt_pcv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtl_bep.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtq_fpt.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon10.mol 104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon11.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon12.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtt_ftc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1duv_psq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvj_up6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvu_dbf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvy_bpd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvz_ofl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwv_4ab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dww_h2b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwx_har.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon13.mol 89/229 Test #103: test_shuffle_4 ................... Passed 0.28 sec test 109 Start 109: test_spectrophore_2 109: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" 109: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 109: Environment variables: 109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 109: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1 101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dx4_760.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dxo_dqn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy3_87y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy4_snp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dyh_dzf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzj_ses.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzk_prz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzm_bzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzp_bzq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e00_dhm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e02_una.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e06_ipb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e1f_psg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e26_gpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_aps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_arp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2k_tmc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2m_hpt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2n_rca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2p_ccv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e3q_ebw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e56_hbo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e66_hux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6x_lgc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6z_ngo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e70_g2f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7a_pfl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7b_hlt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8g_fcr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8m_p0h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8v_dan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e90_myc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e92_hbi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e98_atm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e9a_z5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eb2_bpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebm_8og.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_hse.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_nda.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebv_scl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec8_glr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec9_xyh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecc_pcp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecq_dxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecv_878.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ed6_ilo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eei_gaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eet_bfu.sdf 106: smiles: F[Po@SP1](Cl)(Br)I 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 106: Testing generic smiles <-> canonical smiles 106: smiles: F[Po@SP2](Br)(Cl)I 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 106: Testing generic smiles <-> canonical smiles 106: smiles: F[Po@SP3](Cl)(I)Br 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 102: ref = O[C@@H]1CC[C@@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1 102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1 102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon14.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon15.mol 104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon16.mol 104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 105: smiles: C[C@H](O)N 105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: C[C@H](O)N 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 105: canSmiles: C[C@H](O)N 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 105: . 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: Cl[C@@](CCl)(I)Br 105: mol.NumAtoms = 6 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) 105: canSmiles: ClC[C@](I)(Br)Cl 105: mol.NumAtoms = 6 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise) 105: . 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: Cl/C=C/F 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U) 105: canSmiles: F/C=C/Cl 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) 105: . 105: 100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 90/229 Test #66: test_lssr_4 ...................... Passed 1.72 sec 91/229 Test #97: test_rotor_2 ..................... Passed 0.53 sec 92/229 Test #98: test_rotor_3 ..................... Passed 0.49 sec 93/229 Test #99: test_rotor_4 ..................... Passed 0.47 sec 94/229 Test #106: test_smiles_2 .................... Passed 0.23 sec test 110 Start 110: test_spectrophore_3 110: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" 110: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 110: Environment variables: 110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 110: Test timeout computed to be: 1500 test 111 Start 111: test_spectrophore_4 111: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "4" 111: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 111: Environment variables: 111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 111: Test timeout computed to be: 1500 test 112 Start 112: test_spectrophore_5 112: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "5" 112: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 112: Environment variables: 112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 112: Test timeout computed to be: 1500 test 113 Start 113: test_squareplanar_1 113: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" 113: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 113: Environment variables: 113: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 113: Test timeout computed to be: 1500 test 114 Start 114: test_squareplanar_2 114: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "2" 114: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 114: Environment variables: 114: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 114: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O 101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ef3_fid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efi_gat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efy_bzc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1egy_9ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eh4_ic1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ejn_agb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek1_ciu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek2_cdu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek8_dem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eko_i84.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1el4_ctz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ela_0z1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elb_0z4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elc_0z3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eld_0z0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ele_0qn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1els_pah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1enu_apz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eoc_4nc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eos_u2g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep4_s11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep9_cp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eqc_cts.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1equ_eqi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1erb_etr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1est_tsu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1etr_mit.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ets_mid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ev9_gts.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eve_e20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1evi_2pc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew8_pae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew9_mmq.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D1.smi 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/razinger_fig7_5_spec.mol 102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanediol_D1.mol 102: ref = O[C@@H]1CC[C@@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanediol_D2.mol 102: ref = O[C@@H]1CC[C@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D1.mol 102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon17.mol 104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N 100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 113: end 95/229 Test #60: test_gzip_1 ...................... Passed 1.96 sec 96/229 Test #105: test_smiles_1 .................... Passed 0.36 sec 97/229 Test #109: test_spectrophore_2 .............. Passed 0.14 sec 98/229 Test #113: test_squareplanar_1 .............. Passed 0.06 sec test 115 Start 115: test_squareplanar_3 115: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "3" 115: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 115: Environment variables: 115: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 115: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 115: Test timeout computed to be: 1500 test 116 Start 116: test_squareplanar_4 116: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "4" 116: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 116: Environment variables: 116: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 116: Test timeout computed to be: 1500 test 117 Start 117: test_squareplanar_5 117: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "5" 117: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 117: Environment variables: 117: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 117: Test timeout computed to be: 1500 test 118 Start 118: test_stereo_1 118: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "1" 118: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 118: Environment variables: 118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 118: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 101: ref = O[C@@H]1CC[C@@H](CC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ex8_a4p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exa_394.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exi_118.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exx_961.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eyw_ten.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ez2_dii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ezf_in0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f06_2np.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0r_815.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0s_pr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0t_pr1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0u_rpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3b_gbx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3e_dpz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3f_d4t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4e_tpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4f_tp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4g_tp4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f57_dcy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f6t_tbd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f73_hmn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f74_nay.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8d_9am.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8e_49a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f92_ukp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f9o_pih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fax_dx9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fb7_roc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbg_ahm.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D2.mol 102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D1.mol 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D2.mol 102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D3.mol 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D4.mol 102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon18.mol 104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon19.mol 104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon19.mol 104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon20.mol 104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon21.mol 104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon22.mol 104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon23.mol 104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon24.mol 104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans1.mol 104: ref = C/C=C\C[C@H](C/C=C/C)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans2.mol 104: ref = C/C=C/C[C@H](C/C=C/C)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans3.mol 104: ref = C/C=C/1\CC/C(=C\C)/CC1 104: ==================== start doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N 100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 114: end 99/229 Test #114: test_squareplanar_2 .............. Passed 0.14 sec 100/229 Test #111: test_spectrophore_4 .............. Passed 0.17 sec 107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) 107: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 107: mol.NumAtoms = 23 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC 107: mol.NumAtoms = 23 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C 107: mol.NumAtoms = 18 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 7, refs = H 4 6 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 11, end = 10, refs = 13 12 7 H , shape = U) 107: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C 107: mol.NumAtoms = 18 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 4, refs = H 6 7 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 7 H 13 12 , shape = U) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC[C@H](O1)CC[C@@]12CCCO2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) 107: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CN1CCC[C@H]1c2cccnc2 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) 107: canSmiles: CN1CCC[C@H]1c1cccnc1 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O 107: mol.NumAtoms = 21 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C 107: mol.NumAtoms = 21 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N 107: mol.NumAtoms = 17 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O 107: mol.NumAtoms = 17 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl 107: mol.NumAtoms = 31 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C 107: mol.NumAtoms = 31 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: . 107: 115: This error can be ignored 115: ============================== 115: *** Open Babel Error in SetConfig 115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4. 115: end 116: end 117: end 101/229 Test #107: test_smiles_3 .................... Passed 0.42 sec 102/229 Test #110: test_spectrophore_3 .............. Passed 0.23 sec 103/229 Test #112: test_spectrophore_5 .............. Passed 0.19 sec 104/229 Test #115: test_squareplanar_3 .............. Passed 0.12 sec 105/229 Test #116: test_squareplanar_4 .............. Passed 0.09 sec 106/229 Test #117: test_squareplanar_5 .............. Passed 0.08 sec test 119 Start 119: test_stereo_2 119: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "2" 119: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 119: Environment variables: 119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 119: Test timeout computed to be: 1500 test 120 Start 120: test_stereo_3 120: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "3" 120: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 120: Environment variables: 120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 120: Test timeout computed to be: 1500 test 121 Start 121: test_stereo_4 121: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "4" 121: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 121: Environment variables: 121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 121: Test timeout computed to be: 1500 test 122 Start 122: test_stereo_5 122: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "5" 122: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 122: Environment variables: 122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 122: Test timeout computed to be: 1500 test 123 Start 123: test_stereo_6 123: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "6" 123: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 123: Environment variables: 123: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 123: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 123: Test timeout computed to be: 1500 test 124 Start 124: test_stereoperception_1 124: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" 124: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 124: Environment variables: 124: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 124: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 124: Test timeout computed to be: 1500 test 125 Start 125: test_stereoperception_2 125: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "2" 125: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 125: Environment variables: 125: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 125: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 125: Test timeout computed to be: 1500 test 126 Start 126: test_stereoperception_3 126: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" 126: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 126: Environment variables: 126: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 126: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 126: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbh_afp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbz_cc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcx_184.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcy_564.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcz_156.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd0_254.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd7_ai1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fdk_gle.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fe2_lax.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fel_fen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fen_aze.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgh_ath.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgi_su1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhv_osb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhw_i5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fi1_rif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkd_818.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkg_sb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkh_sbx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fki_sb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm6_9cr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm8_ddc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmb_hyb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmc_cho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fo3_kif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7i2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7ni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fp2_hmo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpb_fdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpi_ahg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpu_prc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1frb_zst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_9dg.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_cis.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_epi.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_allo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_myo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_muco.mol 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_neo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans4.mol 104: ref = C/C=C/1\CC/C(=C/C)/CC1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans5.mol 104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans6.mol 104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans7.mol 104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans8.mol 104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans9.mol 104: ref = C/C=C/1\C(=C\C)\C1=C/C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans15.mol 104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans16.mol 104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O 100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 107/229 Test #118: test_stereo_1 .................... Passed 0.17 sec 108/229 Test #65: test_lssr_3 ...................... Passed 2.12 sec 109/229 Test #104: test_shuffle_5 ................... Passed 0.79 sec 110/229 Test #119: test_stereo_2 .................... Passed 0.16 sec 111/229 Test #120: test_stereo_3 .................... Passed 0.15 sec 112/229 Test #121: test_stereo_4 .................... Passed 0.13 sec 113/229 Test #122: test_stereo_5 .................... Passed 0.12 sec test 127 Start 127: test_stereoperception_4 127: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" 127: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 127: Environment variables: 127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 127: Test timeout computed to be: 1500 test 128 Start 128: test_tautomer_1 128: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "1" 128: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 128: Environment variables: 128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 128: Test timeout computed to be: 1500 test 129 Start 129: test_tautomer_2 129: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "2" 129: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 129: Environment variables: 129: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 129: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 129: Test timeout computed to be: 1500 test 130 Start 130: test_tautomer_3 130: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "3" 130: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 130: Environment variables: 130: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 130: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 130: Test timeout computed to be: 1500 test 131 Start 131: test_tautomer_4 131: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "4" 131: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 131: Environment variables: 131: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 131: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 131: Test timeout computed to be: 1500 test 132 Start 132: test_tautomer_5 132: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "5" 132: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 132: Environment variables: 132: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 132: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 132: Test timeout computed to be: 1500 test 133 Start 133: test_tautomer_6 133: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "6" 133: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 133: Environment variables: 133: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 133: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 133: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_prp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft4_703.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft7_plu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftl_dnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftx_epc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fup_pma.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fuy_fip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fv9_172.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fvv_107.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fxu_gu7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0n_phh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0o_pyq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g27_bb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g2k_nm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g36_r11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g3m_pcq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g49_111.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4j_ffb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4k_hqq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4p_fqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4t_ftp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g5s_i17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_icp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_tzp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7f_inz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7g_inx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g85_3ol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9a_bab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9s_imp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gag_112.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gai_gac.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gar_u89.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gcz_yz9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gfy_col.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gg5_e09.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ggd_faf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi5_123.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi6_124.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi7_120.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi8_bmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gij_2pu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gil_gsp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1giu_ade.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gj9_134.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gjc_130.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gka_axt.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_scyllo.mol 102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_chiroD.mol 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_chiroL.mol 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O 102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F 100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 123: structure perception1 123: structure perception2 123: structure perception3 123: structure perception4 123: structure perception5 123: structure perception6 123: structure perception7 123: structure perception8 123: structure perception9 123: structure perception10 123: structure perception11 123: structure perception12 123: structure perception13 123: structure perception14 123: structure perception15 123: structure perception16 123: structure perception17 123: structure perception18 123: structure perception19 123: structure perception20 123: Razinger paper, fig. 1: structure a 123: Razinger paper, fig. 1: structure b 123: Razinger paper, fig. 1: structure c 123: Razinger paper, fig. 1: structure d 123: Razinger paper, fig. 1: structure e 123: Razinger paper, fig. 1: structure f 123: Razinger paper, fig. 1: structure g 123: Razinger paper, fig. 1: structure h 123: Razinger paper, fig. 1: structure i 123: Razinger paper, fig. 1: structure j 123: Razinger paper, fig. 1: structure k 123: Razinger paper, fig. 1: structure l 124: N[C@H](F)O 124: 114/229 Test #102: test_shuffle_3 ................... Passed 0.92 sec 115/229 Test #124: test_stereoperception_1 .......... Passed 0.20 sec test 134 Start 134: test_tautomer_7 134: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" 134: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 134: Environment variables: 134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 134: Test timeout computed to be: 1500 test 135 Start 135: test_tautomer_8 135: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" 135: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 135: Environment variables: 135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 135: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gkl_fer.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1glj_ats.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gm8_sox.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnp_agn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnq_cag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpk_hup.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpn_hub.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 123: Razinger paper, fig. 1: structure m 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpu_thd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqg_dcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqh_koj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqs_saf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grq_clk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grr_clc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs4_zk5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs5_nlg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gss_lee.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C 101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gsz_r71.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_3om.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_anc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt8_uaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gtb_pzq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1guh_gsb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gvc_nta.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw1_nin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw9_lxc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gwx_433.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gx2_bho.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gxz_brt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyk_cdg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gym_myg.sdf 116/229 Test #127: test_stereoperception_4 .......... Passed 0.22 sec test 136 Start 136: test_tautomer_9 136: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" 136: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 136: Environment variables: 136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 136: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyq_nbd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzf_nir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzm_lda.sdf 125: F/C=C/F 125: 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F 117/229 Test #125: test_stereoperception_2 .......... Passed 0.31 sec test 137 Start 137: test_tautomer_10 137: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" 137: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 137: Environment variables: 137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 137: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C 101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzp_gm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_pii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_twt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzr_c15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h0s_fa6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1d_bia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1m_kmp.sdf 100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 126: F[C@@](I)(Br)Cl 126: 126: F[C@H](Br)Cl 126: 126: FC(Br)Cl 126: 126: FC(Br)Cl 126: 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h22_e10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h23_e12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h2j_dcb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h35_r01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h36_r88.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h37_r02.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h39_r03.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 118/229 Test #126: test_stereoperception_3 .......... Passed 0.35 sec test 138 Start 138: test_tautomer_11 138: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" 138: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 138: Environment variables: 138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 138: Test timeout computed to be: 1500 100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3a_r04.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3b_r46.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3c_r79.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h4q_pri.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h66_rh1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h69_arh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h7x_urf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h82_gzz.sdf 119/229 Test #131: test_tautomer_4 .................. Passed 0.24 sec test 139 Start 139: test_tautomer_12 139: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" 139: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 139: Environment variables: 139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 139: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8d_phw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8l_gem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9u_lg2.sdf 120/229 Test #132: test_tautomer_5 .................. Passed 0.24 sec test 140 Start 140: test_tautomer_13 140: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" 140: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 140: Environment variables: 140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 140: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9z_rwf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hak_k21.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb1_ocv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb2_scv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hbv_gan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hdq_inf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1he3_mbv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hee_lhy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hf6_ctr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfc_plh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfp_mot.sdf 123: Razinger paper, fig. 1: structure n 123: Razinger paper, fig. 1: structure o 123: Razinger paper, fig. 1: structure p 121/229 Test #129: test_tautomer_2 .................. Passed 0.33 sec 122/229 Test #133: test_tautomer_6 .................. Passed 0.26 sec test 141 Start 141: test_tautomer_14 141: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" 141: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 141: Environment variables: 141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 141: Test timeout computed to be: 1500 test 142 Start 142: test_tautomer_15 142: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" 142: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 142: Environment variables: 142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 142: Test timeout computed to be: 1500 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfs_l04.sdf 123/229 Test #123: test_stereo_6 .................... Passed 0.50 sec 124/229 Test #136: test_tautomer_9 .................. Passed 0.32 sec test 143 Start 143: test_tautomer_16 143: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" 143: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 143: Environment variables: 143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 143: Test timeout computed to be: 1500 test 144 Start 144: test_tautomer_17 144: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" 144: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 144: Environment variables: 144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 144: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: c1[14cH]cccc1 100: ref = [14cH]1ccccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]cccc1 100: ref = [14cH]1[14cH]cccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]ccc[14cH]1 100: ref = [14cH]1[14cH]ccc[14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]cc[14cH][14cH]1 100: ref = [14cH]1[14cH][14cH]cc[14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]c[14cH][14cH][14cH]1 100: ref = [14cH]1[14cH][14cH]c[14cH][14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH][14cH][14cH][14cH][14cH]1 100: ref = [14cH]1[14cH][14cH][14cH][14cH][14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1 101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hg4_lpp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hge_mna.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgi_ana.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgj_amn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hii_c20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hiy_3an.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hj1_aoe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkd_gyp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkn_n2m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hld_brb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hlk_113.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hmr_ela.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hna_gdn.sdf 125/229 Test #134: test_tautomer_7 .................. Passed 0.46 sec 126/229 Test #137: test_tautomer_10 ................. Passed 0.34 sec 127/229 Test #135: test_tautomer_8 .................. Passed 0.44 sec 128/229 Test #138: test_tautomer_11 ................. Passed 0.28 sec 129/229 Test #140: test_tautomer_13 ................. Passed 0.25 sec 130/229 Test #141: test_tautomer_14 ................. Passed 0.22 sec 131/229 Test #142: test_tautomer_15 ................. Passed 0.19 sec 132/229 Test #128: test_tautomer_1 .................. Passed 0.57 sec 133/229 Test #130: test_tautomer_3 .................. Passed 0.53 sec test 145 Start 145: test_tautomer_18 145: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" 145: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 145: Environment variables: 145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 145: Test timeout computed to be: 1500 test 146 Start 146: test_tautomer_19 146: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" 146: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 146: Environment variables: 146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 146: Test timeout computed to be: 1500 test 147 Start 147: test_tautomer_20 147: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" 147: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 147: Environment variables: 147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 147: Test timeout computed to be: 1500 test 148 Start 148: test_tautomer_21 148: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21" 148: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 148: Environment variables: 148: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 148: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 148: Test timeout computed to be: 1500 test 149 Start 149: test_tautomer_22 149: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "22" 149: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 149: Environment variables: 149: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 149: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 149: Test timeout computed to be: 1500 test 150 Start 150: test_tautomer_23 150: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "23" 150: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 150: Environment variables: 150: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 150: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 150: Test timeout computed to be: 1500 test 151 Start 151: test_tautomer_24 151: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "24" 151: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 151: Environment variables: 151: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 151: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 151: Test timeout computed to be: 1500 test 152 Start 152: test_tautomer_25 152: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "25" 152: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 152: Environment variables: 152: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 152: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 152: Test timeout computed to be: 1500 test 153 Start 153: test_tautomer_26 153: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "26" 153: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 153: Environment variables: 153: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 153: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 153: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: stereo/error2.smi 100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1 101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hni_aaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnn_skf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnv_tbo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ho4_pxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpo_uni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpv_478.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpz_aap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hqg_orn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hrn_03d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht5_fl2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht8_34c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hte_g23.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1htf_g26.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hti_pga.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu0_oxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu9_4hm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hug_auc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1huo_tte.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvh_q82.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwr_216.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7g_az2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7m_cg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_9hx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_imr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i83_ntu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i8z_inl.sdf 101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 134/229 Test #144: test_tautomer_17 ................. Passed 0.17 sec test 154 Start 154: test_tautomer_27 154: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "27" 154: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 154: Environment variables: 154: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 154: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 154: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i91_inq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9q_iof.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iay_avg.sdf 100: ==================== end doRoundtrip ========================= 100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12 101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 135/229 Test #146: test_tautomer_19 ................. Passed 0.18 sec test 155 Start 155: test_tautomer_28 155: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "28" 155: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 155: Environment variables: 155: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 155: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 155: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ida_0po.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1idb_0do.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ie8_kh1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iei_zes.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if2_129.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if7_sbr.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: stereo/incorrect_canon1.mol 101: ref = CC1CCC2(CC1)CCCCC2 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 136/229 Test #139: test_tautomer_12 ................. Passed 0.48 sec test 156 Start 156: test_tetrahedral_1 156: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "1" 156: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 156: Environment variables: 156: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 156: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 156: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if9_sbb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1igb_ipo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ijr_cc0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ik3_13s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikg_rex.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_dal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_rey.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikv_efz.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: stereo/incorrect_canon2.mol 101: ref = C1CCC2C(C1)CC1(C2)CCC1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikx_pnu.sdf 137/229 Test #147: test_tautomer_20 ................. Passed 0.22 sec test 157 Start 157: test_tetrahedral_2 157: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "2" 157: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 157: Environment variables: 157: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 157: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 157: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iky_msd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il5_ddp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il9_mog.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1imb_lip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inf_st4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ing_st5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inh_st6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inw_axp.sdf 100: ==================== end doRoundtrip ========================= 100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 138/229 Test #101: test_shuffle_2 ................... Passed 1.66 sec 139/229 Test #143: test_tautomer_16 ................. Passed 0.29 sec 140/229 Test #156: test_tetrahedral_1 ............... Passed 0.05 sec test 158 Start 158: test_tetrahedral_3 158: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "3" 158: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 158: Environment variables: 158: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 158: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 158: Test timeout computed to be: 1500 test 159 Start 159: test_tetrahedral_4 159: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "4" 159: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 159: Environment variables: 159: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 159: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 159: Test timeout computed to be: 1500 test 160 Start 160: test_tetrahedral_5 160: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "5" 160: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 160: Environment variables: 160: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 160: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 160: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iop_he6.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iov_pob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iql_xmj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ish_enp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1isi_enq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ism_nca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iss_mcg.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : center atom id is invalid. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : from/towards atom id is invalid. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. 141/229 Test #152: test_tautomer_25 ................. Passed 0.21 sec 142/229 Test #157: test_tetrahedral_2 ............... Passed 0.07 sec test 161 Start 161: test_tetranonplanar_1 161: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetranonplanartest" "1" 161: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 161: Environment variables: 161: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 161: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 161: Test timeout computed to be: 1500 test 162 Start 162: test_tetraplanar_1 162: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetraplanartest" "1" 162: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 162: Environment variables: 162: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 162: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 162: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1it6_cyu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1itu_cil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iut_pab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivc_st2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivd_st1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ive_st3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivp_1zk.sdf 100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 143/229 Test #159: test_tetrahedral_4 ............... Passed 0.05 sec 160: ============================== 160: *** Open Babel Error in ToConfig 160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. 144/229 Test #151: test_tautomer_24 ................. Passed 0.24 sec 145/229 Test #158: test_tetrahedral_3 ............... Passed 0.07 sec 146/229 Test #161: test_tetranonplanar_1 ............ Passed 0.02 sec test 163 Start 163: test_uniqueid_1 163: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "1" 163: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 163: Environment variables: 163: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 163: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 163: Test timeout computed to be: 1500 test 164 Start 164: test_uniqueid_2 164: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "2" 164: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 164: Environment variables: 164: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 164: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 164: Test timeout computed to be: 1500 test 165 Start 165: test_maereader_1 165: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "1" 165: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 165: Environment variables: 165: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 165: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 165: Test timeout computed to be: 1500 test 166 Start 166: test_maereader_2 166: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "2" 166: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 166: Environment variables: 166: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 166: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 166: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivq_0px.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivr_cba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iwh_pem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ix1_bb2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ixn_dxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iy7_cxa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iyl_r64.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j01_xil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j07_dcu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j0n_ceg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j14_ben.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j17_zen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j1a_bhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j20_as1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j2y_dqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j3i_wra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4h_sub.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4i_tst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4r_001.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j51_tcz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j6z_rho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j78_vdy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j7e_jy.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] 100: ==================== start doRoundtrip ========================= 154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 147/229 Test #150: test_tautomer_23 ................. Passed 0.34 sec 148/229 Test #153: test_tautomer_26 ................. Passed 0.29 sec 149/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.26 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 150/229 Test #160: test_tetrahedral_5 ............... Passed 0.13 sec 151/229 Test #162: test_tetraplanar_1 ............... Passed 0.10 sec 152/229 Test #164: test_uniqueid_2 .................. Passed 0.04 sec test 167 Start 167: test_aromatest_1 167: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aromatest" "1" 167: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 167: Environment variables: 167: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 167: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 167: Test timeout computed to be: 1500 test 168 Start 168: test_atom_1 168: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "1" 168: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 168: Environment variables: 168: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 168: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 168: Test timeout computed to be: 1500 test 169 Start 169: test_atom_2 169: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "2" 169: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 169: Environment variables: 169: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 169: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 169: Test timeout computed to be: 1500 test 170 Start 170: test_atom_3 170: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "3" 170: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 170: Environment variables: 170: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 170: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 170: Test timeout computed to be: 1500 test 171 Start 171: test_atom_4 171: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "4" 171: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 171: Environment variables: 171: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 171: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 171: Test timeout computed to be: 1500 test 172 Start 172: test_bond_1 172: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "bond" "1" 172: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 172: Environment variables: 172: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 172: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 172: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j91_tbs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jao_0d3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jaq_01s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_acq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_tmf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcm_137.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcq_739.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcs_fii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jct_gkr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcx_pai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdj_cfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdt_mta.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdz_fmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1je1_gmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jep_dfl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jf2_czh.sdf 100: ==================== end doRoundtrip ========================= 100: ============================== 100: *** Open Babel Warning in ParseSmiles 100: Failed to kekulize aromatic SMILES 100: 100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP1](Cl)(Br)I 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP2](Br)(Cl)I 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP3](Cl)(I)Br 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 167: 167: # Testing aromaticity perception... 168: # Unit tests for OBAtom 169: # Unit tests for OBAtom 169: 0 169: 4294967295 169: ok 3 170: # Unit tests for OBAtom 170: 0 170: 255 170: 200 170: 44 170: ok 4 171: # Unit tests for OBAtom 171: ok 5 171: ok 6 153/229 Test #108: test_spectrophore_1 .............. Passed 1.66 sec 154/229 Test #145: test_tautomer_18 ................. Passed 0.50 sec 155/229 Test #155: test_tautomer_28 ................. Passed 0.31 sec 156/229 Test #163: test_uniqueid_1 .................. Passed 0.16 sec 157/229 Test #168: test_atom_1 ...................... Passed 0.07 sec 158/229 Test #169: test_atom_2 ...................... Passed 0.05 sec 159/229 Test #170: test_atom_3 ...................... Passed 0.05 sec 160/229 Test #171: test_atom_4 ...................... Passed 0.04 sec test 173 Start 173: test_cansmi_1 173: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cansmi" "1" 173: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 173: Environment variables: 173: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 173: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 173: Test timeout computed to be: 1500 test 174 Start 174: test_charge_mmff94_1 174: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_mmff94" "1" 174: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 174: Environment variables: 174: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 174: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 174: Test timeout computed to be: 1500 test 175 Start 175: test_charge_gasteiger_1 175: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_gasteiger" "1" 175: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 175: Environment variables: 175: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 175: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 175: Test timeout computed to be: 1500 test 176 Start 176: test_datatest_1 176: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "datatest" "1" 176: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 176: Environment variables: 176: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 176: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 176: Test timeout computed to be: 1500 test 177 Start 177: test_ffgaff_1 177: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffgaff" "1" 177: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 177: Environment variables: 177: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 177: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 177: Test timeout computed to be: 1500 test 178 Start 178: test_ffghemical_1 178: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffghemical" "1" 178: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 178: Environment variables: 178: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 178: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 178: Test timeout computed to be: 1500 test 179 Start 179: test_ffmmff94_1 179: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "1" 179: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 179: Environment variables: 179: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 179: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 179: Test timeout computed to be: 1500 test 180 Start 180: test_ffmmff94_2 180: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "2" 180: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 180: Environment variables: 180: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 180: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 180: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jg0_ddt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jgt_cma.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jh1_jst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jha_aam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhm_5mb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jho_rmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhp_5ob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhq_pmo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhr_p2p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhu_pcr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jii_383.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jij_629.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jik_545.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jil_485.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jin_ktn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jiz_cgs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jj9_bbt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjb_pe7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjc_fa5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jje_bys.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjt_bds.sdf 172: # Unit tests for OBBond 172: ok 3 149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 173: 174: # Testing MMFF94 Charge Model... 175: # Testing GASTEIGER Charge Model... 176: # Unit tests for data tables 176: 1..2 176: ok 1 176: ok 2 178: # Testing Ghemical Force Field... 161/229 Test #100: test_shuffle_1 ................... Passed 2.04 sec 162/229 Test #148: test_tautomer_21 ................. Passed 0.58 sec 163/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.56 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 164/229 Test #165: test_maereader_1 ................. Passed 0.23 sec 165/229 Test #172: test_bond_1 ...................... Passed 0.13 sec 166/229 Test #176: test_datatest_1 .................. Passed 0.07 sec test 181 Start 181: test_ffmmff94_3 181: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "3" 181: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 181: Environment variables: 181: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 181: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 181: Test timeout computed to be: 1500 test 182 Start 182: test_ffmmff94_4 182: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" 182: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 182: Environment variables: 182: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 182: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 182: Test timeout computed to be: 1500 test 183 Start 183: test_ffmmff94_5 183: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" 183: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 183: Environment variables: 183: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 183: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 183: Test timeout computed to be: 1500 test 184 Start 184: test_ffmmff94_6 184: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "6" 184: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 184: Environment variables: 184: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 184: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 184: Test timeout computed to be: 1500 test 185 Start 185: test_ffuff_1 185: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffuff" "1" 185: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 185: Environment variables: 185: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 185: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 185: Test timeout computed to be: 1500 test 186 Start 186: test_formalcharge_1 186: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" 186: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 186: Environment variables: 186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 186: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jk7_oka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jki_dg6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jkx_138.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jld_0pp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlg_uc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlq_sbn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn2_sfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn4_139.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jnq_egt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jp3_egc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqd_hsm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqe_qun.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqy_a32.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr0_a24.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr4_cl4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jsz_ndm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jut_lyd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jv4_tzl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvi_rhc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvu_c2p.sdf 179: # Testing MMFF94 Force Field... 180: # Testing MMFF94 Force Field... 167: ok 1 167: ok 2 167: ok 3 167: ok 4 167: ok 5 167: ok 6 167: ok 7 167: ok 8 167: ok 9 167: ok 10 167: ok 11 167: ok 12 167: ok 13 167: ok 14 167: ok 15 167: ok 16 167: ok 17 167: ok 18 167: ok 19 167: ok 20 167: ok 21 167: ok 22 167: ok 23 167: ok 24 167: ok 25 167: ok 26 167: ok 27 167: ok 28 167: ok 29 167: ok 30 167: ok 31 167: ok 32 167: ok 33 167: ok 34 167: ok 35 167: ok 36 167: ok 37 167: ok 38 167: ok 39 167: ok 40 167: ok 41 167: ok 42 167: ok 43 167: ok 44 167: ok 45 167: ok 46 167: ok 47 167: ok 48 167: ok 49 167: ok 50 167: ok 51 167: ok 52 167: ok 53 167: ok 54 167: ok 55 167: ok 56 167: ok 57 167: ok 58 167: ok 59 167: ok 60 167: ok 61 167: ok 62 167: ok 63 167: ok 64 167: ok 65 167: ok 66 167: ok 67 167: ok 68 167: ok 69 167: ok 70 167: ok 71 167: ok 72 167: ok 73 167: ok 74 167: ok 75 167: ok 76 167: ok 77 167: ok 78 167: ok 79 167: ok 80 167: ok 81 167: ok 82 167: ok 83 167: ok 84 167: ok 85 167: ok 86 167: ok 87 167: ok 88 167: ok 89 167: ok 90 167: ok 91 167: ok 92 167: ok 93 167: ok 94 167: ok 95 167: ok 96 167: ok 97 167: ok 98 167: ok 99 167: ok 100 167: ok 101 167: ok 102 167: ok 103 167: ok 104 167: ok 105 167: ok 106 167: ok 107 167: ok 108 167: ok 109 167: ok 110 167: ok 111 167: ok 112 167: ok 113 167: ok 114 167: ok 115 167: ok 116 167: ok 117 167: ok 118 167: ok 119 167: ok 120 167: ok 121 167: ok 122 167: ok 123 167: ok 124 167: ok 125 167: ok 126 167: ok 127 167: ok 128 167: ok 129 167: ok 130 167: ok 131 167: ok 132 167: ok 133 167: ok 134 167: ok 135 167: ok 136 167: ok 137 167: ok 138 167: ok 139 167: ok 140 167: ok 141 167: ok 142 167: ok 143 167: ok 144 167: ok 145 167: ok 146 167: ok 147 167: ok 148 167: ok 149 167: ok 150 167: ok 151 167: ok 152 167: ok 153 167: ok 154 167: ok 155 167: ok 156 167: ok 157 167: ok 158 167: ok 159 167: ok 160 167: ok 161 167: ok 162 167: ok 163 167: ok 164 167: ok 165 167: ok 166 167: ok 167 167: ok 168 167: ok 169 167: ok 170 167: ok 171 167: ok 172 167: ok 173 167: ok 174 167: ok 175 167: ok 176 167: ok 177 167: ok 178 167: ok 179 167: ok 180 167: ok 181 167: ok 182 167: ok 183 167: ok 184 167: ok 185 167: ok 186 167: ok 187 167: ok 188 167: ok 189 167: ok 190 167: ok 191 167: ok 192 167: ok 193 167: ok 194 167: ok 195 167: ok 196 167: ok 197 167: ok 198 167: ok 199 167: ok 200 167: ok 201 167: ok 202 167: ok 203 167: ok 204 167: ok 205 167: ok 206 167: ok 207 167: ok 208 167: ok 209 167: ok 210 167: ok 211 167: ok 212 167: ok 213 167: ok 214 167: ok 215 167: ok 216 167: ok 217 167: ok 218 167: ok 219 167: ok 220 167: ok 221 167: ok 222 167: ok 223 167: ok 224 167: ok 225 167: ok 226 167: ok 227 167: ok 228 167: ok 229 167: ok 230 167: ok 231 167: ok 232 167: ok 233 167: ok 234 167: ok 235 167: ok 236 167: ok 237 167: ok 238 167: ok 239 167: ok 240 167: ok 241 167: ok 242 167: ok 243 167: ok 244 167: ok 245 167: ok 246 167: ok 247 167: ok 248 167: ok 249 167: ok 250 167: ok 251 167: ok 252 167: ok 253 167: ok 254 167: ok 255 167: ok 256 167: ok 257 167: ok 258 167: ok 259 167: ok 260 167: ok 261 167: ok 262 167: ok 263 167: ok 264 167: ok 265 167: ok 266 167: ok 267 167: ok 268 167: ok 269 167: ok 270 167: ok 271 167: ok 272 167: ok 273 167: ok 274 167: ok 275 167: ok 276 167: ok 277 167: ok 278 167: ok 279 167: ok 280 167: ok 281 167: ok 282 167: ok 283 167: ok 284 167: ok 285 167: ok 286 167: ok 287 167: ok 288 167: ok 289 167: ok 290 167: ok 291 167: ok 292 167: ok 293 167: ok 294 167: ok 295 167: ok 296 167: ok 297 167: ok 298 167: ok 299 167: ok 300 167: ok 301 167: ok 302 167: ok 303 167: ok 304 167: ok 305 167: ok 306 167: ok 307 167: ok 308 167: ok 309 167: ok 310 167: ok 311 167: ok 312 167: ok 313 167: ok 314 167: ok 315 167: ok 316 167: ok 317 167: ok 318 167: ok 319 167: ok 320 167: ok 321 167: ok 322 167: ok 323 167: ok 324 167: ok 325 167: ok 326 167: ok 327 167: ok 328 167: ok 329 167: ok 330 167: ok 331 167: ok 332 167: ok 333 167: ok 334 167: ok 335 167: ok 336 167: ok 337 167: ok 338 167: ok 339 167: ok 340 167: ok 341 167: ok 342 167: ok 343 167: ok 344 167: ok 345 167: ok 346 167: ok 347 167: ok 348 167: ok 349 167: ok 350 167: ok 351 167: ok 352 167: ok 353 167: ok 354 167: ok 355 167: ok 356 167: ok 357 167: ok 358 167: ok 359 167: ok 360 167: ok 361 167: ok 362 167: ok 363 167: ok 364 167: ok 365 167: ok 366 167: ok 367 167: ok 368 167: ok 369 167: ok 370 167: ok 371 167: ok 372 167: ok 373 167: ok 374 167: ok 375 167: ok 376 167: ok 377 167: ok 378 167: ok 379 167: ok 380 167: ok 381 167: ok 382 167: ok 383 167: ok 384 167: ok 385 167: ok 386 167: ok 387 167: ok 388 167: ok 389 167: ok 390 167: ok 391 167: ok 392 167: ok 393 167: ok 394 167: ok 395 167: ok 396 167: ok 397 167: ok 398 167: ok 399 167: ok 400 167: ok 401 167: ok 402 167: ok 403 167: ok 404 167: ok 405 167: ok 406 167: ok 407 167: ok 408 167: ok 409 167: ok 410 167: ok 411 167: ok 412 167: ok 413 167: ok 414 167: ok 415 167: ok 416 167: ok 417 167: ok 418 167: ok 419 167: ok 420 167: ok 421 167: ok 422 167: ok 423 167: ok 424 167: ok 425 167: ok 426 167: ok 427 167: ok 428 167: ok 429 167: ok 430 167: ok 431 167: ok 432 167: ok 433 167: ok 434 167: ok 435 167: ok 436 167: ok 437 167: ok 438 167: ok 439 167: ok 440 167: ok 441 167: ok 442 167: ok 443 167: ok 444 167: ok 445 167: ok 446 167: ok 447 167: ok 448 167: ok 449 167: ok 450 167: ok 451 167: ok 452 167: ok 453 167: ok 454 167: ok 455 167: ok 456 167: ok 457 167: ok 458 167: ok 459 167: ok 460 167: ok 461 167: ok 462 167: ok 463 167: ok 464 167: ok 465 167: ok 466 167: ok 467 167: ok 468 167: ok 469 167: ok 470 167: ok 471 167: ok 472 167: ok 473 167: ok 474 167: ok 475 167: ok 476 167: ok 477 167: ok 478 167: ok 479 167: ok 480 167: ok 481 167: ok 482 167: ok 483 167: ok 484 167: ok 485 167: ok 486 167: ok 487 167: ok 488 167: ok 489 167: ok 490 167: ok 491 167: ok 492 167: ok 493 167: ok 494 167: ok 495 167: ok 496 167: ok 497 167: ok 498 167: ok 499 167: ok 500 167: ok 501 167: ok 502 167: ok 503 167: ok 504 167: ok 505 167: ok 506 167: ok 507 167: ok 508 167: ok 509 167: ok 510 167: ok 511 167: ok 512 167: ok 513 167: ok 514 167: ok 515 167: ok 516 167: ok 517 167: ok 518 167: ok 519 167: ok 520 167: ok 521 167: ok 522 167: ok 523 167: ok 524 167: ok 525 167: ok 526 167: ok 527 167: ok 528 167: ok 529 167: ok 530 167: ok 531 167: ok 532 167: ok 533 167: ok 534 167: ok 535 167: ok 536 167: ok 537 167: ok 538 167: ok 539 167: ok 540 167: ok 541 167: ok 542 167: ok 543 167: ok 544 167: ok 545 167: ok 546 167: ok 547 167: ok 548 167: ok 549 167: ok 550 167: ok 551 167: ok 552 167: ok 553 167: ok 554 167: ok 555 167: ok 556 167: ok 557 167: ok 558 167: ok 559 167: ok 560 167: ok 561 167: ok 562 167: ok 563 167: ok 564 167: ok 565 167: ok 566 167: ok 567 167: ok 568 167: ok 569 167: ok 570 167: ok 571 167: ok 572 167: ok 573 167: ok 574 167: ok 575 167: ok 576 167: ok 577 167: ok 578 167: ok 579 167: ok 580 167: ok 581 167: ok 582 167: ok 583 167: ok 584 167: ok 585 167: ok 586 167: ok 587 167: ok 588 167: ok 589 167: ok 590 167: ok 591 167: ok 592 167: ok 593 167: ok 594 167: ok 595 167: ok 596 167: ok 597 167: ok 598 167: ok 599 167: ok 600 167: ok 601 167: ok 602 167: ok 603 167: ok 604 167: ok 605 167: ok 606 167: ok 607 167: ok 608 167: ok 609 167: ok 610 167: ok 611 167: ok 612 167: ok 613 167: ok 614 167: ok 615 167: ok 616 167: ok 617 167: ok 618 167: ok 619 167: ok 620 167: ok 621 167: ok 622 167: ok 623 167: ok 624 167: ok 625 167: ok 626 167: ok 627 167: ok 628 167: ok 629 167: ok 630 167: ok 631 167: ok 632 167: ok 633 167: ok 634 167: ok 635 167: ok 636 167: ok 637 167: ok 638 167: ok 639 167: ok 640 167: ok 641 167: ok 642 167: ok 643 167: ok 644 167: ok 645 167: ok 646 167: ok 647 167: ok 648 167: ok 649 167: ok 650 167: ok 651 167: ok 652 167: ok 653 167: ok 654 167: ok 655 167: ok 656 167: ok 657 167: ok 658 167: ok 659 167: ok 660 167: ok 661 167: ok 662 167: ok 663 167: ok 664 167: ok 665 167: ok 666 167: ok 667 167: ok 668 167: ok 669 167: ok 670 167: ok 671 167: ok 672 167: ok 673 167: ok 674 167: ok 675 167: ok 676 167: ok 677 167: ok 678 167: ok 679 167: ok 680 167: ok 681 167: ok 682 167: ok 683 167: ok 684 167: ok 685 167: ok 686 167: ok 687 167: ok 688 167: ok 689 167: ok 690 167: ok 691 167: ok 692 167: ok 693 167: ok 694 167: ok 695 167: ok 696 167: ok 697 167: ok 698 167: ok 699 167: ok 700 167: ok 701 167: ok 702 167: ok 703 167: ok 704 167: ok 705 167: ok 706 167: ok 707 167: ok 708 167: ok 709 167: ok 710 181: # Testing MMFF94 Force Field... 182: # Testing MMFF94 Force Field... 183: # Testing MMFF94 Force Field... 184: # Testing MMFF94 Force Field... 184: ============================== 184: *** Open Babel Error in SafeOpen 184: Unable to open file '/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode 184: Bail out! Cannot read file /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt 167/229 Test #167: test_aromatest_1 ................. Passed 0.31 sec 168/229 Test #184: test_ffmmff94_6 .................. Passed 0.06 sec test 187 Start 187: test_format_1 187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" 187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 187: Environment variables: 187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 187: Test timeout computed to be: 1500 test 188 Start 188: test_formula_1 188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" 188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 188: Environment variables: 188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 188: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvz_cen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jwt_bli.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx1_dfv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx6_ai2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jzs_mrc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0u_dea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0y_cno.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1i_fd1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1j_fd2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1l_fd3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1m_fd4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1o_ign.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1p_mel.sdf 185: # Testing UFF Force Field... 177: # Testing GAFF Force Field... 186: # Testing molecular formal charges... 173: # Testing Canonical SMILES Generation ... 173: ok 1 # number of heavy atoms match 173: ok 2 # number of heavy atoms match 173: ok 3 # number of heavy atoms match 173: ok 4 # number of heavy atoms match 173: ok 5 # number of heavy atoms match 173: ok 6 # number of heavy atoms match 173: ok 7 # number of heavy atoms match 173: ok 8 # number of heavy atoms match 173: ok 9 # number of heavy atoms match 173: ok 10 # number of heavy atoms match 173: ok 11 # number of heavy atoms match 173: ok 12 # number of heavy atoms match 173: ok 13 # number of heavy atoms match 173: ok 14 # number of heavy atoms match 173: ok 15 # number of heavy atoms match 173: ok 16 # number of heavy atoms match 173: ok 17 # number of heavy atoms match 173: ok 18 # number of heavy atoms match 173: ok 19 # number of heavy atoms match 173: ok 20 # number of heavy atoms match 173: ok 21 # number of heavy atoms match 173: ok 22 # number of heavy atoms match 173: ok 23 # number of heavy atoms match 173: ok 24 # number of heavy atoms match 173: ok 25 # number of heavy atoms match 173: ok 26 # number of heavy atoms match 173: ok 27 # number of heavy atoms match 173: ok 28 # number of heavy atoms match 173: ok 29 # number of heavy atoms match 173: ok 30 # number of heavy atoms match 173: ok 31 # number of heavy atoms match 173: ok 32 # number of heavy atoms match 173: ok 33 # number of heavy atoms match 173: ok 34 # number of heavy atoms match 173: ok 35 # number of heavy atoms match 173: ok 36 # number of heavy atoms match 173: ok 37 # number of heavy atoms match 173: ok 38 # number of heavy atoms match 173: ok 39 # number of heavy atoms match 173: ok 40 # number of heavy atoms match 173: ok 41 # number of heavy atoms match 173: ok 42 # number of heavy atoms match 173: ok 43 # number of heavy atoms match 173: ok 44 # number of heavy atoms match 173: ok 45 # number of heavy atoms match 173: ok 46 # number of heavy atoms match 173: ok 47 # number of heavy atoms match 173: ok 48 # number of heavy atoms match 173: ok 49 # number of heavy atoms match 173: ok 50 # number of heavy atoms match 173: ok 51 # number of heavy atoms match 173: ok 52 # number of heavy atoms match 173: ok 53 # number of heavy atoms match 173: ok 54 # number of heavy atoms match 173: ok 55 # number of heavy atoms match 173: ok 56 # number of heavy atoms match 173: ok 57 # number of heavy atoms match 173: ok 58 # number of heavy atoms match 173: ok 59 # number of heavy atoms match 173: ok 60 # number of heavy atoms match 173: ok 61 # number of heavy atoms match 173: ok 62 # number of heavy atoms match 173: ok 63 # number of heavy atoms match 173: ok 64 # number of heavy atoms match 173: ok 65 # number of heavy atoms match 173: ok 66 # number of heavy atoms match 173: ok 67 # number of heavy atoms match 173: ok 68 # number of heavy atoms match 173: ok 69 # number of heavy atoms match 173: ok 70 # number of heavy atoms match 173: ok 71 # number of heavy atoms match 173: ok 72 # number of heavy atoms match 173: ok 73 # number of heavy atoms match 173: ok 74 # number of heavy atoms match 173: ok 75 # number of heavy atoms match 173: ok 76 # number of heavy atoms match 173: ok 77 # number of heavy atoms match 173: ok 78 # number of heavy atoms match 173: ok 79 # number of heavy atoms match 173: ok 80 # number of heavy atoms match 173: ok 81 # number of heavy atoms match 173: ok 82 # number of heavy atoms match 173: ok 83 # number of heavy atoms match 173: ok 84 # number of heavy atoms match 173: ok 85 # number of heavy atoms match 173: ok 86 # number of heavy atoms match 173: ok 87 # number of heavy atoms match 173: ok 88 # number of heavy atoms match 173: ok 89 # number of heavy atoms match 173: ok 90 # number of heavy atoms match 173: ok 91 # number of heavy atoms match 173: ok 92 # number of heavy atoms match 173: ok 93 # number of heavy atoms match 173: ok 94 # number of heavy atoms match 173: ok 95 # number of heavy atoms match 173: ok 96 # number of heavy atoms match 173: ok 97 # number of heavy atoms match 173: ok 98 # number of heavy atoms match 173: ok 99 # number of heavy atoms match 173: ok 100 # number of heavy atoms match 173: ok 101 # number of heavy atoms match 173: ok 102 # number of heavy atoms match 173: ok 103 # number of heavy atoms match 173: ok 104 # number of heavy atoms match 173: ok 105 # number of heavy atoms match 173: ok 106 # number of heavy atoms match 173: ok 107 # number of heavy atoms match 173: ok 108 # number of heavy atoms match 173: ok 109 # number of heavy atoms match 173: ok 110 # number of heavy atoms match 173: ok 111 # number of heavy atoms match 173: ok 112 # number of heavy atoms match 188: # Testing molecular formulas... 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k2o_rfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3t_brz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3u_iad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4g_aiq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4h_apq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k5s_gro.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k70_hpy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k74_544.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7e_iag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7f_iav.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k90_3at.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kak_fnp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kav_fep.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbo_340.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbq_936.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kc7_ppr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kdk_dht.sdf 173: ok 113 # number of heavy atoms match 173: ok 114 # number of heavy atoms match 173: ok 115 # number of heavy atoms match 173: ok 116 # number of heavy atoms match 173: ok 117 # number of heavy atoms match 173: ok 118 # number of heavy atoms match 173: ok 119 # number of heavy atoms match 173: ok 120 # number of heavy atoms match 173: ok 121 # number of heavy atoms match 173: ok 122 # number of heavy atoms match 173: ok 123 # number of heavy atoms match 173: ok 124 # number of heavy atoms match 173: ok 125 # number of heavy atoms match 173: ok 126 # number of heavy atoms match 173: ok 127 # number of heavy atoms match 173: ok 128 # number of heavy atoms match 173: ok 129 # number of heavy atoms match 173: ok 130 # number of heavy atoms match 173: ok 131 # number of heavy atoms match 173: ok 132 # number of heavy atoms match 173: ok 133 # number of heavy atoms match 173: ok 134 # number of heavy atoms match 173: ok 135 # number of heavy atoms match 173: ok 136 # number of heavy atoms match 173: ok 137 # number of heavy atoms match 173: ok 138 # number of heavy atoms match 173: ok 139 # number of heavy atoms match 173: ok 140 # number of heavy atoms match 173: ok 141 # number of heavy atoms match 173: ok 142 # number of heavy atoms match 173: ok 143 # number of heavy atoms match 173: ok 144 # number of heavy atoms match 173: ok 145 # number of heavy atoms match 173: ok 146 # number of heavy atoms match 173: ok 147 # number of heavy atoms match 173: ok 148 # number of heavy atoms match 173: ok 149 # number of heavy atoms match 173: ok 150 # number of heavy atoms match 173: ok 151 # number of heavy atoms match 173: ok 152 # number of heavy atoms match 173: ok 153 # number of heavy atoms match 173: ok 154 # number of heavy atoms match 173: ok 155 # number of heavy atoms match 173: ok 156 # number of heavy atoms match 173: ok 157 # number of heavy atoms match 173: ok 158 # number of heavy atoms match 173: ok 159 # number of heavy atoms match 173: ok 160 # number of heavy atoms match 173: ok 161 # number of heavy atoms match 173: ok 162 # number of heavy atoms match 173: ok 163 # number of heavy atoms match 173: ok 164 # number of heavy atoms match 173: ok 165 # number of heavy atoms match 173: ok 166 # number of heavy atoms match 173: ok 167 # number of heavy atoms match 173: ok 168 # number of heavy atoms match 173: ok 169 # number of heavy atoms match 173: ok 170 # number of heavy atoms match 173: ok 171 # number of heavy atoms match 173: ok 172 # number of heavy atoms match 173: ok 173 # number of heavy atoms match 173: ok 174 # number of heavy atoms match 173: ok 175 # number of heavy atoms match 173: ok 176 # number of heavy atoms match 173: ok 177 # number of heavy atoms match 173: ok 178 # number of heavy atoms match 173: ok 179 # number of heavy atoms match 173: ok 180 # number of heavy atoms match 173: ok 181 # number of heavy atoms match 173: ok 182 # number of heavy atoms match 173: ok 183 # number of heavy atoms match 173: ok 184 # number of heavy atoms match 173: ok 185 # number of heavy atoms match 173: ok 186 # number of heavy atoms match 173: ok 187 # number of heavy atoms match 173: ok 188 # number of heavy atoms match 173: ok 189 # number of heavy atoms match 173: ok 190 # number of heavy atoms match 173: ok 191 # number of heavy atoms match 173: ok 192 # number of heavy atoms match 173: ok 193 # number of heavy atoms match 173: ok 194 # number of heavy atoms match 173: ok 195 # number of heavy atoms match 173: ok 196 # number of heavy atoms match 173: ok 197 # number of heavy atoms match 173: ok 198 # number of heavy atoms match 173: ok 199 # number of heavy atoms match 173: ok 200 # number of heavy atoms match 173: ok 201 # number of heavy atoms match 173: ok 202 # number of heavy atoms match 173: ok 203 # number of heavy atoms match 173: ok 204 # number of heavy atoms match 173: ok 205 # number of heavy atoms match 173: ok 206 # number of heavy atoms match 173: ok 207 # number of heavy atoms match 173: ok 208 # number of heavy atoms match 173: ok 209 # number of heavy atoms match 173: ok 210 # number of heavy atoms match 173: ok 211 # number of heavy atoms match 173: ok 212 # number of heavy atoms match 173: ok 213 # number of heavy atoms match 173: ok 214 # number of heavy atoms match 173: ok 215 # number of heavy atoms match 173: ok 216 # number of heavy atoms match 173: ok 217 # number of heavy atoms match 173: ok 218 # number of heavy atoms match 173: ok 219 # number of heavy atoms match 173: ok 220 # number of heavy atoms match 173: ok 221 # number of heavy atoms match 173: ok 222 # number of heavy atoms match 173: ok 223 # number of heavy atoms match 185: ok 1 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) 185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) 185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) 185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) 185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) 185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) 185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) 185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) 185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) 185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) 185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) 185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) 185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) 185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) 185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) 185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) 185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) 185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) 185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) 185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) 185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) 185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) 185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) 185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) 185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) 185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) 185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) 185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) 185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) 185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) 185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) 185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) 185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) 185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) 185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) 185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) 185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) 185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) 185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) 185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) 185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) 185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) 185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) 185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) 185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) 185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) 185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) 185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) 185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) 185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) 185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) 185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) 185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) 185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) 185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) 185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) 185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) 185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) 185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) 185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) 185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) 185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) 185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) 185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) 185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) 185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) 185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) 185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) 185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) 185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) 185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) 185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) 185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) 185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) 185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) 185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) 185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) 185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) 185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) 185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) 185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) 185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) 185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) 185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) 185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) 185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) 185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) 185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) 185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) 185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) 185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) 185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) 185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) 185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) 185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) 185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) 185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) 185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) 185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) 185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) 185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) 185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) 185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) 185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) 185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) 185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) 185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) 185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) 185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) 185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) 185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) 185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) 185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) 185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) 185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) 185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) 185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) 185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke6_ls2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke7_ls3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke8_ls4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kek_htl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgj_fl8.sdf 169/229 Test #166: test_maereader_2 ................. Passed 0.51 sec test 189 Start 189: test_internalcoord_1 189: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "internalcoord" "1" 189: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 189: Environment variables: 189: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 189: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 189: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgt_pml.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1khf_pep.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki3_pe2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki4_btd.sdf 185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) 185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) 185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) 185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) 185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) 185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) 185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) 185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) 185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) 185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) 185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) 185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) 185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) 185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) 185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) 185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) 185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) 185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) 185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) 185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) 185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) 178: ok 1 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) 178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) 178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) 178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) 178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) 178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) 178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) 178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) 178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) 178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) 178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) 178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) 178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) 178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) 178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) 178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) 178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) 178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) 178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) 178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) 178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) 178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) 178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) 178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) 178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) 178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) 185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) 185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) 185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) 185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) 185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) 185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) 185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) 185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) 185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) 185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) 185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) 185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) 185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) 185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) 185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) 185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) 185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) 185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) 185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) 185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) 185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) 185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) 185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) 185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) 185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) 185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) 187: # Unit tests for OBFormat 187: 1..4 187: ok 1 187: ok 2 187: ok 3 187: ok 4 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) 185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) 185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) 185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 2 # gradients 185: ok 3 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 1.733, 15.535, -2.708) ( 1.768, 15.569, -2.688) ( 2.02, 0.22, 0.73) 185: bond ( 36.601, -0.298, 9.660) ( 36.629, -0.276, 9.662) ( 0.08, 0.65, 0.02) 185: angle (-34.951, 16.312, -8.707) (-34.945, 16.324, -8.707) ( 0.02, 0.07, 0.00) 185: torsion ( 0.899, 0.109, -3.428) ( 0.900, 0.109, -3.411) ( 0.10, 0.00, 0.49) 185: oop ( -0.001, -0.000, 0.001) ( -0.000, -0.000, 0.002) ( 0.00, 0.00, 0.00) 185: vdw ( -0.816, -0.587, -0.234) ( -0.816, -0.587, -0.234) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (151.770, -56.591, -673.348) (153.483, -56.550, -652.718) ( 1.13, 0.07, 3.06) 185: bond (-73.273, -40.784, -20.641) (-73.245, -40.761, -20.639) ( 0.04, 0.06, 0.01) 185: angle ( 49.771, -31.536, 12.075) ( 49.779, -31.523, 12.077) ( 0.02, 0.04, 0.02) 185: torsion (175.271, 15.729, -664.778) (176.947, 15.734, -644.154) ( 0.96, 0.03, 3.10) 185: oop ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 11.806, -5.798, 2.973) ( 11.813, -5.787, 2.977) ( 0.06, 0.19, 0.14) 185: bond ( 2.228, 3.391, 0.698) ( 2.233, 3.401, 0.698) ( 0.20, 0.30, 0.03) 185: angle ( 13.563, -9.579, 3.275) ( 13.565, -9.578, 3.275) ( 0.02, 0.01, 0.00) 185: torsion ( -0.011, -0.001, 0.038) ( -0.011, -0.001, 0.041) ( 0.00, 0.00, 0.01) 185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.974, 0.392, -1.037) ( -3.974, 0.392, -1.037) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 14.242, 5.943, 3.893) ( 14.248, 5.955, 3.897) ( 0.04, 0.21, 0.10) 185: bond ( 3.136, -6.002, 0.637) ( 3.139, -5.991, 0.637) ( 0.10, 0.19, 0.01) 185: angle ( 22.453, 12.440, 6.327) ( 22.455, 12.441, 6.327) ( 0.01, 0.01, 0.00) 185: torsion ( 0.013, 0.002, -0.055) ( 0.014, 0.002, -0.052) ( 0.00, 0.00, 0.02) 185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.361, -0.496, -3.015) (-11.361, -0.496, -3.015) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-17.209, -11.517, -0.591) (-17.203, -11.504, -0.586) ( 0.04, 0.11, 0.32) 185: bond ( 0.266, -0.558, 0.053) ( 0.269, -0.546, 0.054) ( 0.08, 0.66, 0.00) 185: angle (-20.390, -10.603, -5.721) (-20.387, -10.602, -5.720) ( 0.01, 0.01, 0.00) 185: torsion ( -1.066, -0.129, 4.031) ( -1.065, -0.129, 4.036) ( 0.03, 0.00, 0.13) 185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 3.981, -0.227, 1.044) ( 3.981, -0.227, 1.044) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-372.179, 47.701, 1341.442) (-363.825, 47.767, 1443.549) ( 2.24, 0.14, 7.61) 185: bond ( 44.275, 62.791, 13.700) ( 44.295, 62.831, 13.702) ( 0.04, 0.06, 0.01) 185: angle (-26.067, 19.537, -6.133) (-26.059, 19.542, -6.123) ( 0.03, 0.02, 0.15) 185: torsion (-401.951, -35.014, 1330.809) (-393.626, -34.991, 1432.904) ( 2.07, 0.07, 7.67) 185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 11.565, 0.386, 3.065) ( 11.565, 0.386, 3.065) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (197.185, 4.513, -825.382) (199.717, 4.550, -794.431) ( 1.28, 0.80, 3.75) 185: bond (-13.334, -18.685, -4.116) (-13.320, -18.657, -4.115) ( 0.11, 0.15, 0.04) 185: angle ( -4.410, 3.395, -1.131) ( -4.408, 3.396, -1.128) ( 0.04, 0.03, 0.25) 185: torsion (214.325, 19.270, -820.312) (216.841, 19.277, -789.365) ( 1.17, 0.04, 3.77) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.604, 0.534, 0.177) ( 0.604, 0.534, 0.177) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 4 # gradients 185: ok 5 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 40.034, 81.741, -137.730) ( 40.064, 81.759, -137.705) ( 0.07, 0.02, 0.02) 185: bond ( 80.618, 6.003, -10.147) ( 80.638, 6.021, -10.129) ( 0.02, 0.30, 0.18) 185: angle (-26.047, 65.441, -112.824) (-26.038, 65.449, -112.813) ( 0.04, 0.01, 0.01) 185: torsion ( -0.314, 2.650, -1.502) ( -0.314, 2.652, -1.500) ( 0.00, 0.10, 0.13) 185: oop ( -0.000, 0.071, 0.042) ( -0.000, 0.060, 0.035) ( 0.00, 0.08, 0.03) 185: vdw (-14.222, 7.576, -13.299) (-14.222, 7.576, -13.299) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-77.104, -139.691, 232.139) (-77.049, -139.571, 232.243) ( 0.07, 0.09, 0.04) 185: bond ( 24.274, -26.329, 45.326) ( 24.304, -26.317, 45.362) ( 0.12, 0.05, 0.08) 185: angle (-101.417, -109.290, 188.550) (-101.392, -109.285, 188.561) ( 0.02, 0.00, 0.01) 185: torsion ( 0.039, -3.547, -1.434) ( 0.039, -3.539, -1.431) ( 0.00, 0.23, 0.20) 185: oop ( -0.000, -0.525, -0.303) ( -0.000, -0.430, -0.249) ( 0.00, 5.00, 1.64) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-31.877, -2.025, 1.109) (-31.862, -2.034, 1.121) ( 0.05, 0.45, 1.05) 185: bond (-14.354, -14.094, 24.209) (-14.347, -14.088, 24.229) ( 0.05, 0.05, 0.08) 185: angle (-20.650, 5.239, -9.179) (-20.642, 5.239, -9.177) ( 0.04, 0.01, 0.02) 185: torsion ( 0.001, -1.001, -0.581) ( 0.001, -0.999, -0.580) ( 0.00, 0.22, 0.04) 185: oop ( -0.000, 0.093, 0.054) ( -0.000, 0.075, 0.043) ( 0.00, 0.17, 0.06) 185: vdw ( 3.126, 7.739, -13.395) ( 3.126, 7.739, -13.395) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 95.636, 128.805, -196.780) ( 95.687, 128.644, -196.844) ( 0.05, 0.13, 0.03) 185: bond (-89.693, 75.277, -132.994) (-89.659, 75.286, -132.965) ( 0.04, 0.01, 0.02) 185: angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01) 185: torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05) 185: oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55) 189: # Unit tests for z-matrix conversion 189: 1..2 189: ok 1 189: ok 2 185: vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08) 185: bond (-38.907, -40.200, 71.261) (-38.903, -40.195, 71.275) ( 0.01, 0.01, 0.02) 185: angle (-37.911, 9.172, -15.518) (-37.907, 9.172, -15.518) ( 0.01, 0.00, 0.00) 185: torsion ( -0.075, -6.078, -3.468) ( -0.075, -6.075, -3.467) ( 0.00, 0.04, 0.02) 185: oop ( -0.001, -0.383, -0.216) ( -0.000, -0.313, -0.177) ( 0.00, 2.70, 0.86) 185: vdw ( 15.846, -8.100, 14.165) ( 15.846, -8.100, 14.166) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 90.579, -16.110, 22.603) ( 90.602, -16.055, 22.637) ( 0.03, 0.34, 0.15) 185: bond ( 82.156, 3.085, -4.208) ( 82.179, 3.085, -4.208) ( 0.03, 0.01, 0.01) 185: angle ( 1.185, -9.564, 16.125) ( 1.185, -9.562, 16.129) ( 0.00, 0.01, 0.02) 185: torsion ( 0.017, -2.241, -1.310) ( 0.017, -2.239, -1.309) ( 0.00, 0.08, 0.05) 185: oop ( 0.003, -0.360, -0.206) ( 0.003, -0.308, -0.176) ( 0.00, 1.90, 0.62) 185: vdw ( 7.218, -7.031, 12.201) ( 7.218, -7.031, 12.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-15.415, -45.825, 3.849) (-15.412, -45.812, 3.852) ( 0.02, 0.03, 0.06) 185: bond (-12.697, -43.343, 0.901) (-12.696, -43.331, 0.901) ( 0.01, 0.03, 0.02) 185: angle ( 3.867, -1.050, 4.033) ( 3.869, -1.050, 4.035) ( 0.07, 0.02, 0.05) 185: torsion ( 0.147, -0.013, 1.444) ( 0.147, -0.013, 1.445) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.732, -1.418, -2.528) ( -6.732, -1.418, -2.528) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-15.654, 19.646, 41.522) (-15.650, 19.651, 41.533) ( 0.02, 0.02, 0.03) 185: bond (-12.853, 20.568, 38.148) (-12.852, 20.570, 38.158) ( 0.01, 0.01, 0.03) 185: angle ( 3.943, -2.997, 2.943) ( 3.946, -2.995, 2.944) ( 0.06, 0.05, 0.02) 185: torsion ( 0.102, -0.850, 0.492) ( 0.102, -0.850, 0.492) ( 0.00, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.846, 2.925, -0.061) ( -6.846, 2.925, -0.061) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-25.346, 18.925, -33.125) (-25.341, 18.930, -33.115) ( 0.02, 0.03, 0.03) 185: bond (-18.667, 18.966, -32.631) (-18.664, 18.968, -32.623) ( 0.01, 0.01, 0.03) 185: angle ( 3.528, 0.851, -1.525) ( 3.530, 0.852, -1.524) ( 0.06, 0.14, 0.06) 185: torsion ( 0.000, -0.208, -0.121) ( 0.000, -0.208, -0.121) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.207, -0.683, 1.153) (-10.207, -0.683, 1.153) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 6 # gradients 185: ok 7 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-124.901, 251.533, -128.003) (-124.865, 251.566, -127.974) ( 0.03, 0.01, 0.02) 185: bond (-241.892, 155.872, -136.876) (-241.868, 155.893, -136.855) ( 0.01, 0.01, 0.02) 185: angle ( 70.553, 74.197, -4.267) ( 70.564, 74.208, -4.258) ( 0.02, 0.02, 0.22) 185: torsion ( -4.351, 0.235, 7.936) ( -4.351, 0.234, 7.936) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 50.789, 21.230, 5.204) ( 50.790, 21.230, 5.204) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (103.796, -158.227, 60.957) (103.798, -158.154, 61.078) ( 0.00, 0.05, 0.20) 185: bond (177.662, -154.078, 115.966) (177.695, -154.065, 115.971) ( 0.02, 0.01, 0.00) 185: angle (-79.371, 2.427, -37.672) (-79.369, 2.439, -37.667) ( 0.00, 0.49, 0.01) 185: torsion ( 5.287, -6.260, -16.624) ( 5.287, -6.260, -16.625) ( 0.00, 0.00, 0.00) 185: oop ( 0.219, -0.317, -0.712) ( 0.185, -0.268, -0.601) ( 0.74, 1.57, 7.93) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 21.862, -52.031, -15.008) ( 21.866, -52.018, -15.006) ( 0.02, 0.03, 0.02) 185: bond ( -1.880, -40.652, -7.746) ( -1.881, -40.638, -7.745) ( 0.01, 0.03, 0.00) 185: angle (-29.923, 3.090, -8.952) (-29.920, 3.090, -8.950) ( 0.01, 0.00, 0.03) 185: torsion ( 2.863, 0.677, -4.249) ( 2.863, 0.677, -4.249) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 50.802, -15.147, 5.939) ( 50.803, -15.147, 5.938) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 43.159, 11.809, -5.068) ( 43.170, 11.813, -5.064) ( 0.03, 0.03, 0.08) 185: bond ( 36.898, 15.124, -16.150) ( 36.908, 15.126, -16.149) ( 0.03, 0.01, 0.01) 185: angle ( 6.027, -6.123, 8.042) ( 6.028, -6.120, 8.044) ( 0.02, 0.04, 0.03) 185: torsion ( 0.162, 2.832, 3.024) ( 0.162, 2.831, 3.023) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.072, -0.024, 0.017) ( 0.072, -0.024, 0.017) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 0.303, -0.949, 47.273) ( 0.306, -0.946, 47.286) ( 0.08, 0.24, 0.03) 185: bond ( -0.494, 7.245, 42.986) ( -0.494, 7.245, 42.999) ( 0.01, 0.00, 0.03) 185: angle ( -1.773, -6.965, 1.153) ( -1.770, -6.962, 1.153) ( 0.17, 0.04, 0.01) 185: torsion ( -1.143, -1.515, 0.242) ( -1.143, -1.515, 0.242) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.713, 0.287, 2.892) ( 3.714, 0.287, 2.892) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 88.097, -104.739, 97.655) ( 88.280, -104.887, 97.246) ( 0.21, 0.14, 0.42) 185: bond ( 21.237, -20.013, 15.611) ( 21.279, -19.990, 15.619) ( 0.20, 0.12, 0.06) 185: angle (101.256, -103.551, 78.175) (101.266, -103.532, 78.178) ( 0.01, 0.02, 0.00) 185: torsion ( -2.958, 4.240, 10.109) ( -2.958, 4.240, 10.110) ( 0.00, 0.00, 0.01) 185: oop ( -0.747, 1.091, 2.439) ( -0.616, 0.902, 2.017) ( 9.75, 17.37, 17.30) 185: vdw (-30.691, 13.494, -8.679) (-30.690, 13.494, -8.679) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 39.508, 46.688, -7.338) ( 39.476, 46.782, -7.144) ( 0.08, 0.20, 2.64) 185: bond ( 9.695, -4.494, 4.946) ( 9.718, -4.489, 4.951) ( 0.24, 0.11, 0.12) 185: angle ( 30.142, 50.853, -13.053) ( 30.144, 50.859, -13.052) ( 0.01, 0.01, 0.00) 185: torsion ( -0.506, 0.733, 1.657) ( -0.506, 0.733, 1.657) ( 0.00, 0.00, 0.02) 185: oop ( 0.263, -0.386, -0.867) ( 0.206, -0.303, -0.679) ( 1.49, 3.22, 16.24) 185: vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26) 170/229 Test #187: test_format_1 .................... Passed 0.21 sec 171/229 Test #189: test_internalcoord_1 ............. Passed 0.03 sec test 190 Start 190: test_invalidsmarts_1 190: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmarts" "1" 190: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 190: Environment variables: 190: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 190: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 190: Test timeout computed to be: 1500 test 191 Start 191: test_invalidsmiles_1 191: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmiles" "1" 191: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 191: Environment variables: 191: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 191: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 191: Test timeout computed to be: 1500 185: bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01) 185: angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00) 185: torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01) 185: oop ( 0.265, -0.389, -0.867) ( 0.225, -0.331, -0.737) ( 1.04, 2.27, 11.28) 185: vdw (-74.605, -19.821, -5.352) (-74.603, -19.821, -5.352) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 8 # gradients 185: ok 9 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 79.151, -113.281, 196.799) ( 74.305, -106.332, 184.856) ( 6.12, 6.13, 6.07) 185: bond (101.517, -143.650, 249.265) (101.546, -143.623, 249.282) ( 0.03, 0.02, 0.01) 185: angle (-32.943, 45.373, -78.416) (-32.934, 45.383, -78.405) ( 0.03, 0.02, 0.01) 185: torsion ( -0.022, -0.007, -0.017) ( -0.021, -0.007, -0.016) ( 0.00, 0.00, 0.00) 185: oop ( 10.599, -14.997, 25.967) ( 5.714, -8.085, 13.995) (46.09, 46.09, 46.10) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-197.774, -4.633, 7.852) (-197.736, -7.194, 12.372) ( 0.02, 55.28, 57.56) 185: bond (-220.390, -0.005, 0.000) (-220.363, 0.015, 0.020) ( 0.01, 0.01, 0.00) 185: angle ( -0.050, -17.052, 29.460) ( -0.039, -17.041, 29.469) ( 0.05, 0.06, 0.03) 185: torsion ( 0.000, 0.010, -0.003) ( 0.000, 0.009, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( 0.000, 5.624, -9.738) ( 0.000, 3.032, -5.248) ( 0.00, 46.09, 46.11) 185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 35.790, 182.731, 7.817) ( 38.267, 181.903, 12.337) ( 6.92, 0.45, 57.83) 185: bond ( 73.413, 207.701, -0.104) ( 73.434, 207.728, -0.084) ( 0.03, 0.01, 0.21) 185: angle ( 16.533, -6.005, 29.483) ( 16.544, -5.994, 29.492) ( 0.07, 0.18, 0.03) 185: torsion ( 0.009, -0.004, 0.023) ( 0.010, -0.003, 0.023) ( 0.00, 0.00, 0.00) 185: oop ( -5.302, 1.878, -9.738) ( -2.858, 1.012, -5.248) (46.09, 46.09, 46.11) 185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 34.911, -98.106, -154.854) ( 37.386, -101.529, -151.827) ( 7.09, 3.49, 1.95) 185: bond ( 73.430, -103.943, -180.098) ( 73.451, -103.921, -180.073) ( 0.03, 0.02, 0.01) 185: angle ( 16.165, -22.410, 19.547) ( 16.176, -22.400, 19.557) ( 0.07, 0.05, 0.05) 185: torsion ( -0.002, 0.009, -0.006) ( -0.001, 0.009, -0.006) ( 0.00, 0.00, 0.00) 185: oop ( -5.297, 7.495, -6.490) ( -2.855, 4.040, -3.498) (46.10, 46.10, 46.10) 185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 31.635, 91.501, 0.054) ( 31.641, 91.514, 0.056) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.323, -0.114, -0.029) ( -0.320, -0.113, -0.027) ( 0.10, 0.00, 0.01) 185: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-28.211, -39.950, 69.376) (-28.206, -39.946, 69.386) ( 0.02, 0.01, 0.01) 185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.129, 0.063, 0.091) ( 0.132, 0.065, 0.091) ( 0.04, 0.01, 0.01) 185: torsion ( -0.000, 0.004, 0.002) ( 0.000, 0.004, 0.002) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 32.891, -45.899, -79.600) ( 32.897, -45.895, -79.590) ( 0.02, 0.01, 0.01) 185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) 185: angle ( 0.224, 0.070, -0.135) ( 0.227, 0.072, -0.134) ( 0.07, 0.01, 0.01) 185: torsion ( -0.000, -0.006, 0.004) ( 0.000, -0.006, 0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 81.326, -9.585, -5.836) ( 81.340, -9.581, -5.834) ( 0.02, 0.04, 0.04) 185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, 0.398, -0.043) ( 0.000, 0.401, -0.041) ( 0.00, 0.13, 0.01) 185: torsion ( -0.000, -0.000, -0.002) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-38.408, 31.439, 64.243) (-38.403, 31.445, 64.253) ( 0.01, 0.02, 0.02) 185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.071, -0.115, 0.094) ( 0.073, -0.112, 0.095) ( 0.01, 0.03, 0.01) 185: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-37.054, 19.007, -66.658) (-37.049, 19.013, -66.648) ( 0.01, 0.03, 0.02) 185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) 185: angle ( 0.061, -0.204, -0.143) ( 0.063, -0.202, -0.142) ( 0.01, 0.05, 0.01) 185: torsion ( 0.007, -0.002, -0.004) ( 0.007, -0.002, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 81.329, 9.798, 5.419) ( 81.343, 9.801, 5.423) ( 0.02, 0.03, 0.06) 185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, -0.204, -0.290) ( -0.000, -0.202, -0.287) ( 0.00, 0.04, 0.09) 185: torsion ( -0.000, 0.008, -0.005) ( -0.000, 0.008, -0.005) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) 185: angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01) 185: torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-38.542, -71.364, 5.090) (-38.538, -71.351, 5.094) ( 0.01, 0.02, 0.07) 185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) 185: angle ( 0.029, -0.011, 0.258) ( 0.031, -0.011, 0.261) ( 0.01, 0.00, 0.08) 185: torsion ( 0.014, -0.005, 0.009) ( 0.014, -0.005, 0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 10 # gradients 185: ok 11 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-459.477, 649.250, -1124.640) (-425.030, 600.544, -1040.261) ( 7.50, 7.50, 7.50) 185: bond (-267.083, 377.923, -654.760) (-267.073, 377.932, -654.759) ( 0.00, 0.00, 0.00) 185: angle (-117.641, 165.638, -286.837) (-117.636, 165.643, -286.831) ( 0.00, 0.00, 0.00) 185: torsion ( -0.050, -0.016, -0.038) ( -0.049, -0.016, -0.038) ( 0.00, 0.00, 0.00) 185: oop (-74.704, 105.704, -183.005) (-40.272, 56.984, -98.633) (46.09, 46.09, 46.10) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (909.379, -95.010, 164.381) (909.405, -76.714, 132.762) ( 0.00, 19.26, 19.24) 185: bond (886.759, -0.001, 0.004) (886.777, 0.015, 0.020) ( 0.00, 0.00, 0.01) 185: angle ( -0.046, -62.174, 107.620) ( -0.038, -62.166, 107.627) ( 0.04, 0.01, 0.01) 185: torsion ( 0.000, 0.022, -0.008) ( 0.000, 0.022, -0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -39.647, 68.632) ( 0.000, -21.376, 36.989) ( 0.00, 46.09, 46.11) 185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-248.852, -890.906, 164.380) (-266.049, -884.780, 132.762) ( 6.91, 0.69, 19.24) 185: bond (-296.159, -835.902, -0.100) (-296.142, -835.885, -0.084) ( 0.01, 0.00, 0.16) 185: angle ( 58.775, -20.921, 107.642) ( 58.783, -20.913, 107.649) ( 0.01, 0.04, 0.01) 185: torsion ( 0.022, -0.008, 0.053) ( 0.023, -0.008, 0.053) ( 0.00, 0.00, 0.00) 185: oop ( 37.373, -13.235, 68.633) ( 20.150, -7.136, 36.989) (46.09, 46.09, 46.11) 185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-249.014, 303.413, 853.488) (-266.195, 327.787, 832.430) ( 6.90, 8.03, 2.47) 185: bond (-295.509, 418.119, 723.951) (-295.493, 418.136, 723.968) ( 0.01, 0.00, 0.00) 185: angle ( 58.556, -82.647, 71.621) ( 58.564, -82.640, 71.629) ( 0.01, 0.01, 0.01) 185: torsion ( -0.004, 0.020, -0.014) ( -0.003, 0.021, -0.013) ( 0.00, 0.00, 0.00) 185: oop ( 37.330, -52.822, 45.737) ( 20.122, -28.473, 24.654) (46.10, 46.10, 46.10) 185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) 185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-28.241, -39.940, 69.370) (-28.237, -39.935, 69.380) ( 0.01, 0.01, 0.01) 185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.099, 0.069, 0.081) ( 0.101, 0.070, 0.082) ( 0.02, 0.01, 0.01) 185: torsion ( -0.000, 0.009, 0.005) ( 0.000, 0.009, 0.005) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 32.824, -45.896, -79.574) ( 32.829, -45.891, -79.564) ( 0.02, 0.01, 0.01) 185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) 185: angle ( 0.157, 0.082, -0.114) ( 0.159, 0.084, -0.113) ( 0.03, 0.01, 0.01) 185: torsion ( -0.000, -0.015, 0.009) ( 0.000, -0.015, 0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 81.326, -9.696, -5.838) ( 81.340, -9.693, -5.836) ( 0.02, 0.03, 0.05) 185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, 0.286, -0.043) ( 0.000, 0.289, -0.041) ( 0.00, 0.07, 0.01) 185: torsion ( -0.000, -0.000, -0.004) ( 0.000, 0.000, -0.003) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-38.399, 31.454, 64.238) (-38.395, 31.459, 64.249) ( 0.01, 0.02, 0.02) 185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.079, -0.100, 0.089) ( 0.081, -0.098, 0.090) ( 0.01, 0.02, 0.01) 185: torsion ( 0.000, -0.000, 0.000) ( 0.001, -0.000, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-37.018, 19.050, -66.648) (-37.014, 19.056, -66.638) ( 0.01, 0.03, 0.02) 185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) 185: angle ( 0.088, -0.157, -0.127) ( 0.090, -0.155, -0.126) ( 0.02, 0.03, 0.01) 185: torsion ( 0.016, -0.006, -0.010) ( 0.016, -0.006, -0.010) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 81.329, 9.860, 5.501) ( 81.343, 9.863, 5.504) ( 0.02, 0.03, 0.05) 185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, -0.153, -0.202) ( -0.000, -0.151, -0.199) ( 0.00, 0.03, 0.05) 185: torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) 185: angle ( 0.058, 0.135, 0.054) ( 0.059, 0.137, 0.055) ( 0.01, 0.02, 0.00) 185: torsion ( -0.020, -0.014, 0.000) ( -0.020, -0.014, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-38.494, -71.381, 5.049) (-38.490, -71.368, 5.051) ( 0.01, 0.02, 0.05) 185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) 185: angle ( 0.058, -0.021, 0.205) ( 0.060, -0.021, 0.207) ( 0.01, 0.00, 0.05) 185: torsion ( 0.033, -0.012, 0.020) ( 0.033, -0.012, 0.020) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 12 # gradients 185: ok 13 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-23.613, -2.210, 2.937) (-23.569, -2.180, 2.984) ( 0.18, 1.36, 1.58) 185: bond ( 37.054, -12.937, -8.013) ( 37.079, -12.911, -8.009) ( 0.07, 0.20, 0.05) 185: angle ( 8.962, 10.378, 2.516) ( 8.976, 10.387, 2.517) ( 0.16, 0.08, 0.05) 185: torsion ( 0.413, -0.973, 2.161) ( 0.413, -0.970, 2.180) ( 0.01, 0.23, 0.87) 185: oop ( -0.012, 0.041, -0.132) ( -0.010, 0.035, -0.109) ( 0.00, 0.03, 0.30) 185: vdw (-70.030, 1.280, 6.405) (-70.028, 1.279, 6.405) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( 5.393, 18.793, 11.158) ( 5.423, 18.875, 11.055) ( 0.56, 0.44, 0.92) 185: bond ( 33.675, -25.493, -10.735) ( 33.703, -25.470, -10.732) ( 0.08, 0.09, 0.03) 185: angle ( 5.674, -17.005, -6.268) ( 5.685, -16.993, -6.267) ( 0.19, 0.07, 0.03) 185: torsion ( -0.145, -0.448, 2.063) ( -0.145, -0.446, 2.082) ( 0.00, 0.09, 0.93) 185: oop ( 0.056, -0.262, 0.769) ( 0.047, -0.218, 0.643) ( 0.05, 1.13, 9.71) 185: vdw (-33.868, 62.001, 25.328) (-33.867, 62.002, 25.328) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 1.940, 56.571, 23.255) ( 1.997, 56.545, 23.470) ( 2.94, 0.05, 0.92) 185: bond (-19.349, -52.993, -17.882) (-19.321, -52.969, -17.878) ( 0.14, 0.04, 0.02) 185: angle ( 19.610, 45.310, 15.043) ( 19.622, 45.322, 15.044) ( 0.06, 0.03, 0.01) 185: torsion ( 0.402, -8.286, 20.372) ( 0.402, -8.283, 20.392) ( 0.01, 0.03, 0.10) 185: oop ( -0.091, 0.393, -1.144) ( -0.076, 0.328, -0.954) ( 0.14, 2.57, 16.66) 185: vdw ( 1.369, 72.147, 6.866) ( 1.370, 72.148, 6.866) ( 0.11, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-27.138, -3.592, -19.127) (-27.058, -4.344, -18.348) ( 0.30, 20.92, 4.08) 185: bond (-50.594, 14.579, 8.252) (-50.560, 14.605, 8.256) ( 0.07, 0.18, 0.05) 185: angle (-30.588, -25.587, 20.635) (-30.571, -25.572, 20.639) ( 0.06, 0.06, 0.02) 185: torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08) 185: oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52) 185: vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48) 185: bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02) 185: angle (-15.456, -7.499, -1.323) (-15.444, -7.487, -1.321) ( 0.08, 0.16, 0.14) 185: torsion ( 4.465, -13.505, 34.153) ( 4.466, -13.502, 34.172) ( 0.00, 0.02, 0.06) 185: oop ( 0.262, -1.152, 3.243) ( 0.219, -0.958, 2.700) ( 1.13, 16.82, 16.74) 185: vdw ( 19.269, -64.822, -22.834) ( 19.270, -64.821, -22.833) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-12.291, -27.965, -12.989) (-12.245, -27.951, -12.903) ( 0.37, 0.05, 0.66) 185: bond ( 44.261, 36.517, 8.020) ( 44.289, 36.540, 8.023) ( 0.06, 0.06, 0.04) 185: angle (-13.442, -1.258, 0.913) (-13.431, -1.246, 0.915) ( 0.08, 0.94, 0.13) 185: torsion ( -0.065, 2.436, -2.077) ( -0.065, 2.438, -2.058) ( 0.00, 0.09, 0.91) 185: oop ( -0.038, 0.156, -0.397) ( -0.032, 0.132, -0.334) ( 0.02, 0.39, 2.46) 185: vdw (-43.007, -65.816, -19.449) (-43.007, -65.815, -19.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-25.860, -1.136, 338.779) (-25.614, 0.247, 337.431) ( 0.95, 121.78, 0.40) 185: bond ( 65.767, 140.323, 186.598) ( 65.806, 140.339, 186.620) ( 0.06, 0.01, 0.01) 185: angle (-41.279, 19.132, 42.502) (-41.263, 19.142, 42.512) ( 0.04, 0.05, 0.02) 185: torsion (-46.293, -174.861, 111.475) (-46.292, -174.854, 111.480) ( 0.00, 0.00, 0.00) 185: oop ( -1.261, -6.768, 7.409) ( -1.070, -5.418, 6.024) (15.15, 19.95, 18.69) 185: vdw ( -2.796, 21.037, -9.205) ( -2.795, 21.038, -9.205) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 2.007, -141.218, -337.027) ( 1.906, -139.418, -337.650) ( 5.02, 1.27, 0.18) 185: bond (-148.647, -41.584, -55.210) (-148.617, -41.572, -55.173) ( 0.02, 0.03, 0.07) 185: angle (150.718, -65.909, -63.785) (150.744, -65.902, -63.775) ( 0.02, 0.01, 0.02) 185: torsion (-23.473, 13.213, -231.721) (-23.472, 13.218, -231.720) ( 0.00, 0.04, 0.00) 185: oop ( 1.005, -10.683, 4.518) ( 0.847, -8.909, 3.846) (15.73, 16.60, 14.87) 185: vdw ( 22.404, -36.254, 9.172) ( 22.405, -36.253, 9.172) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-40.105, 25.157, -120.469) (-40.036, 24.105, -119.861) ( 0.17, 4.18, 0.50) 185: bond ( 30.421, -42.975, -81.162) ( 30.425, -42.968, -81.138) ( 0.01, 0.02, 0.03) 185: angle (-97.973, -21.203, -25.506) (-97.964, -21.203, -25.506) ( 0.01, 0.00, 0.00) 185: torsion ( -6.259, 116.531, -64.058) ( -6.259, 116.532, -64.058) ( 0.00, 0.00, 0.00) 185: oop ( -0.265, 5.425, -2.973) ( -0.209, 4.364, -2.389) ( 1.47, 19.56, 19.62) 185: vdw ( 33.971, -32.620, 53.230) ( 33.972, -32.619, 53.231) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 91.167, 5.416, 71.329) ( 91.166, 4.769, 71.373) ( 0.00, 11.95, 0.06) 185: bond (226.913, -56.230, -30.230) (226.943, -56.204, -30.227) ( 0.01, 0.05, 0.01) 185: angle (-194.316, 65.945, -70.440) (-194.300, 65.958, -70.436) ( 0.01, 0.02, 0.01) 185: torsion ( 32.606, -18.848, 156.550) ( 32.607, -18.846, 156.563) ( 0.00, 0.01, 0.01) 185: oop ( 0.229, 4.708, -0.230) ( 0.181, 4.020, -0.205) ( 1.09, 14.62, 0.56) 185: vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki6_ahu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki7_id2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki8_bvd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkf_dpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkq_471.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klk_pmd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klm_spp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmh_ttx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmn_hso.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kms_lih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmv_lii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1knu_ypa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpe_adw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpg_16a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kph_10a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kq0_med.sdf 178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) 178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) 178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) 178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) 178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) 178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) 178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) 178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) 178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) 178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) 178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) 178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) 178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) 178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) 178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) 178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) 178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) 178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) 178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) 178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) 178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) 178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) 178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) 178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) 178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) 178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) 178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) 178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) 178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) 178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) 178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) 173: ok 224 # number of heavy atoms match 173: ok 225 # number of heavy atoms match 173: ok 226 # number of heavy atoms match 173: ok 227 # number of heavy atoms match 173: ok 228 # number of heavy atoms match 173: ok 229 # number of heavy atoms match 173: ok 230 # number of heavy atoms match 173: ok 231 # number of heavy atoms match 173: ok 232 # number of heavy atoms match 173: ok 233 # number of heavy atoms match 173: ok 234 # number of heavy atoms match 173: ok 235 # number of heavy atoms match 173: ok 236 # number of heavy atoms match 173: ok 237 # number of heavy atoms match 173: ok 238 # number of heavy atoms match 173: ok 239 # number of heavy atoms match 173: ok 240 # number of heavy atoms match 173: ok 241 # number of heavy atoms match 173: ok 242 # number of heavy atoms match 173: ok 243 # number of heavy atoms match 173: ok 244 # number of heavy atoms match 173: ok 245 # number of heavy atoms match 173: ok 246 # number of heavy atoms match 173: ok 247 # number of heavy atoms match 173: ok 248 # number of heavy atoms match 173: ok 249 # number of heavy atoms match 173: ok 250 # number of heavy atoms match 173: ok 251 # number of heavy atoms match 173: ok 252 # number of heavy atoms match 173: ok 253 # number of heavy atoms match 173: ok 254 # number of heavy atoms match 173: ok 255 # number of heavy atoms match 173: ok 256 # number of heavy atoms match 173: ok 257 # number of heavy atoms match 173: ok 258 # number of heavy atoms match 173: ok 259 # number of heavy atoms match 173: ok 260 # number of heavy atoms match 173: ok 261 # number of heavy atoms match 173: ok 262 # number of heavy atoms match 173: ok 263 # number of heavy atoms match 173: ok 264 # number of heavy atoms match 173: ok 265 # number of heavy atoms match 173: ok 266 # number of heavy atoms match 173: ok 267 # number of heavy atoms match 173: ok 268 # number of heavy atoms match 173: ok 269 # number of heavy atoms match 173: ok 270 # number of heavy atoms match 173: ok 271 # number of heavy atoms match 173: ok 272 # number of heavy atoms match 173: ok 273 # number of heavy atoms match 173: ok 274 # number of heavy atoms match 173: ok 275 # number of heavy atoms match 173: ok 276 # number of heavy atoms match 173: ok 277 # number of heavy atoms match 173: ok 278 # number of heavy atoms match 173: ok 279 # number of heavy atoms match 173: ok 280 # number of heavy atoms match 173: ok 281 # number of heavy atoms match 173: ok 282 # number of heavy atoms match 173: ok 283 # number of heavy atoms match 173: ok 284 # number of heavy atoms match 173: ok 285 # number of heavy atoms match 173: ok 286 # number of heavy atoms match 173: ok 287 # number of heavy atoms match 173: ok 288 # number of heavy atoms match 173: ok 289 # number of heavy atoms match 173: ok 290 # number of heavy atoms match 173: ok 291 # number of heavy atoms match 173: ok 292 # number of heavy atoms match 173: ok 293 # number of heavy atoms match 173: ok 294 # number of heavy atoms match 173: ok 295 # number of heavy atoms match 173: ok 296 # number of heavy atoms match 173: ok 297 # number of heavy atoms match 173: ok 298 # number of heavy atoms match 173: ok 299 # number of heavy atoms match 173: ok 300 # number of heavy atoms match 173: ok 301 # number of heavy atoms match 173: ok 302 # number of heavy atoms match 173: ok 303 # number of heavy atoms match 173: ok 304 # number of heavy atoms match 173: ok 305 # number of heavy atoms match 173: ok 306 # number of heavy atoms match 173: ok 307 # number of heavy atoms match 173: ok 308 # number of heavy atoms match 173: ok 309 # number of heavy atoms match 173: ok 310 # number of heavy atoms match 173: ok 311 # number of heavy atoms match 173: ok 312 # number of heavy atoms match 173: ok 313 # number of heavy atoms match 173: ok 314 # number of heavy atoms match 173: ok 315 # number of heavy atoms match 173: ok 316 # number of heavy atoms match 173: ok 317 # number of heavy atoms match 173: ok 318 # number of heavy atoms match 173: ok 319 # number of heavy atoms match 173: ok 320 # number of heavy atoms match 173: ok 321 # number of heavy atoms match 173: ok 322 # number of heavy atoms match 173: ok 323 # number of heavy atoms match 173: ok 324 # number of heavy atoms match 173: ok 325 # number of heavy atoms match 173: ok 326 # number of heavy atoms match 173: ok 327 # number of heavy atoms match 173: ok 328 # number of heavy atoms match 173: ok 329 # number of heavy atoms match 173: ok 330 # number of heavy atoms match 173: ok 331 # number of heavy atoms match 173: ok 332 # number of heavy atoms match 173: ok 333 # number of heavy atoms match 175: ok 1 # dipole 175: ok 2 # charge 175: ok 3 # charge 175: ok 4 # charge 175: ok 5 # charge 175: ok 6 # charge 175: ok 7 # charge 175: ok 8 # charge 175: ok 9 # charge 175: ok 10 # charge 175: ok 11 # charge 175: ok 12 # charge 175: ok 13 # charge 175: ok 14 # charge 175: ok 15 # charge 175: ok 16 # charge 175: ok 17 # charge 175: ok 18 # charge 175: ok 19 # charge 175: ok 20 # charge 175: ok 21 # charge 175: ok 22 # charge 175: ok 23 # charge 175: ok 24 # charge 175: ok 25 # charge 175: ok 26 # charge 175: ok 27 # charge 175: ok 28 # charge 175: ok 29 # charge 175: ok 30 # charge 175: ok 31 # charge 175: ok 32 # charge 175: ok 33 # charge 175: ok 34 # charge 175: ok 35 # charge 175: ok 36 # charge 175: ok 37 # charge 175: ok 38 # charge 175: ok 39 # charge 175: ok 40 # charge 175: ok 41 # dipole 175: ok 42 # charge 175: ok 43 # charge 175: ok 44 # charge 175: ok 45 # charge 175: ok 46 # charge 175: ok 47 # charge 175: ok 48 # charge 175: ok 49 # dipole 175: ok 50 # charge 175: ok 51 # charge 175: ok 52 # charge 175: ok 53 # charge 175: ok 54 # charge 175: ok 55 # charge 175: ok 56 # charge 175: ok 57 # charge 175: ok 58 # charge 175: ok 59 # dipole 175: ok 60 # charge 175: ok 61 # charge 175: ok 62 # charge 175: ok 63 # charge 175: ok 64 # charge 175: ok 65 # charge 175: ok 66 # charge 175: ok 67 # charge 175: ok 68 # dipole 175: ok 69 # charge 175: ok 70 # charge 175: ok 71 # charge 175: ok 72 # charge 175: ok 73 # charge 175: ok 74 # charge 175: ok 75 # charge 175: ok 76 # charge 175: ok 77 # charge 175: ok 78 # charge 175: ok 79 # charge 175: ok 80 # charge 175: ok 81 # charge 175: ok 82 # dipole 175: ok 83 # charge 175: ok 84 # charge 175: ok 85 # charge 175: ok 86 # charge 175: ok 87 # charge 175: ok 88 # charge 175: ok 89 # charge 175: ok 90 # charge 175: ok 91 # charge 175: ok 92 # charge 175: ok 93 # charge 175: ok 94 # charge 175: ok 95 # charge 175: ok 96 # dipole 175: ok 97 # charge 175: ok 98 # charge 175: ok 99 # charge 175: ok 100 # charge 175: ok 101 # charge 175: ok 102 # charge 175: ok 103 # charge 175: ok 104 # charge 175: ok 105 # charge 175: ok 106 # charge 175: ok 107 # charge 175: ok 108 # charge 175: ok 109 # charge 175: ok 110 # charge 175: ok 111 # charge 175: ok 112 # charge 175: ok 113 # charge 175: ok 114 # charge 175: ok 115 # charge 175: ok 116 # charge 175: ok 117 # charge 175: ok 118 # charge 175: ok 119 # charge 175: ok 120 # charge 175: ok 121 # charge 175: ok 122 # charge 175: ok 123 # charge 175: ok 124 # charge 175: ok 125 # charge 175: ok 126 # charge 175: ok 127 # charge 175: ok 128 # charge 175: ok 129 # charge 175: ok 130 # charge 175: ok 131 # charge 175: ok 132 # charge 175: ok 133 # charge 175: ok 134 # charge 175: ok 135 # charge 175: ok 136 # charge 175: ok 137 # charge 175: ok 138 # charge 175: ok 139 # charge 175: ok 140 # charge 175: ok 141 # charge 175: ok 142 # charge 175: ok 143 # charge 175: ok 144 # charge 175: ok 145 # charge 175: ok 146 # charge 175: ok 147 # charge 175: ok 148 # charge 175: ok 149 # charge 175: ok 150 # charge 175: ok 151 # charge 175: ok 152 # charge 175: ok 153 # charge 175: ok 154 # charge 175: ok 155 # charge 175: ok 156 # charge 175: ok 157 # charge 175: ok 158 # charge 175: ok 159 # charge 175: ok 160 # charge 175: ok 161 # charge 175: ok 162 # dipole 175: ok 163 # charge 175: ok 164 # charge 175: ok 165 # charge 175: ok 166 # charge 175: ok 167 # charge 175: ok 168 # charge 175: ok 169 # charge 175: ok 170 # charge 175: ok 171 # charge 175: ok 172 # charge 175: ok 173 # charge 175: ok 174 # charge 175: ok 175 # charge 175: ok 176 # charge 175: ok 177 # charge 175: ok 178 # charge 175: ok 179 # charge 175: ok 180 # charge 175: ok 181 # charge 175: ok 182 # charge 175: ok 183 # charge 175: ok 184 # charge 175: ok 185 # charge 175: ok 186 # charge 175: ok 187 # dipole 175: ok 188 # charge 175: ok 189 # charge 175: ok 190 # charge 175: ok 191 # charge 175: ok 192 # charge 175: ok 193 # charge 175: ok 194 # charge 175: ok 195 # charge 175: ok 196 # charge 175: ok 197 # charge 175: ok 198 # charge 175: ok 199 # charge 175: ok 200 # charge 175: ok 201 # charge 175: ok 202 # charge 175: ok 203 # charge 175: ok 204 # charge 175: ok 205 # charge 175: ok 206 # charge 175: ok 207 # charge 175: ok 208 # charge 175: ok 209 # charge 175: ok 210 # charge 175: ok 211 # charge 175: ok 212 # charge 175: ok 213 # charge 175: ok 214 # charge 175: ok 215 # charge 175: ok 216 # charge 175: ok 217 # charge 175: ok 218 # charge 175: ok 219 # charge 175: ok 220 # charge 175: ok 221 # charge 175: ok 222 # charge 175: ok 223 # charge 175: ok 224 # charge 175: ok 225 # charge 175: ok 226 # charge 175: ok 227 # charge 175: ok 228 # charge 175: ok 229 # charge 175: ok 230 # charge 175: ok 231 # charge 175: ok 232 # charge 175: ok 233 # charge 175: ok 234 # charge 175: ok 235 # charge 175: ok 236 # charge 175: ok 237 # charge 175: ok 238 # charge 175: ok 239 # charge 175: ok 240 # charge 175: ok 241 # charge 175: ok 242 # charge 175: ok 243 # charge 175: ok 244 # charge 175: ok 245 # charge 175: ok 246 # charge 175: ok 247 # charge 175: ok 248 # dipole 175: ok 249 # charge 175: ok 250 # charge 175: ok 251 # charge 175: ok 252 # charge 175: ok 253 # charge 175: ok 254 # charge 175: ok 255 # charge 175: ok 256 # charge 175: ok 257 # charge 175: ok 258 # charge 175: ok 259 # charge 175: ok 260 # charge 175: ok 261 # charge 175: ok 262 # charge 185: bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10) 185: angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00) 185: torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02) 185: oop ( -0.069, -0.913, -3.501) ( -0.065, -0.731, -2.856) ( 0.03, 16.60, 18.45) 185: vdw ( -0.146, -12.555, -5.360) ( -0.146, -12.555, -5.360) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-93.468, -119.866, 38.940) (-93.411, -119.855, 38.827) ( 0.06, 0.01, 0.29) 185: bond (-186.226, -17.199, -4.867) (-186.184, -17.162, -4.865) ( 0.02, 0.21, 0.05) 185: angle (100.853, -104.886, -7.299) (100.869, -104.868, -7.296) ( 0.02, 0.02, 0.04) 185: torsion ( -3.809, 9.448, 48.069) ( -3.809, 9.448, 48.091) ( 0.00, 0.01, 0.04) 185: oop ( -0.012, 0.289, 1.060) ( -0.013, 0.245, 0.920) ( 0.00, 1.28, 13.28) 185: vdw ( -4.274, -7.518, 1.976) ( -4.274, -7.518, 1.977) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 3.335, 288.444, -76.170) ( 3.362, 288.525, -75.893) ( 0.82, 0.03, 0.36) 185: bond ( 4.828, 149.615, -23.114) ( 4.856, 149.648, -23.113) ( 0.59, 0.02, 0.01) 185: angle ( 58.584, 79.414, -45.322) ( 58.600, 79.429, -45.321) ( 0.03, 0.02, 0.00) 185: torsion ( -0.800, 11.926, -13.399) ( -0.800, 11.927, -13.378) ( 0.02, 0.01, 0.16) 185: oop ( 0.110, -0.159, -1.678) ( 0.091, -0.129, -1.424) ( 0.21, 0.48, 15.12) 185: vdw (-59.388, 47.647, 7.343) (-59.386, 47.650, 7.343) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 97.961, 147.551, 113.911) ( 98.001, 147.592, 113.202) ( 0.04, 0.03, 0.62) 185: bond (-154.829, 111.469, -0.872) (-154.804, 111.501, -0.871) ( 0.02, 0.03, 0.09) 185: angle (248.150, 36.634, 82.756) (248.166, 36.648, 82.756) ( 0.01, 0.04, 0.00) 185: torsion ( -1.838, -9.032, 27.518) ( -1.838, -9.032, 27.541) ( 0.02, 0.00, 0.08) 185: oop ( -0.039, 0.000, 3.201) ( -0.040, -0.006, 2.469) ( 0.00, 0.00, 22.88) 185: vdw ( 6.518, 8.480, 1.307) ( 6.518, 8.480, 1.307) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (-105.638, -92.389, 26.667) (-105.524, -92.343, 27.540) ( 0.11, 0.05, 3.28) 185: bond ( 53.724, -43.269, -13.811) ( 53.752, -43.241, -13.809) ( 0.05, 0.06, 0.01) 185: angle (-150.033, -101.179, -4.308) (-150.019, -101.165, -4.309) ( 0.01, 0.01, 0.01) 185: torsion (-12.547, -1.115, 45.037) (-12.546, -1.115, 45.061) ( 0.00, 0.01, 0.05) 185: oop ( -0.413, 0.024, -4.236) ( -0.342, 0.027, -3.386) ( 2.93, 0.01, 20.05) 185: vdw ( 3.631, 53.150, 3.984) ( 3.631, 53.151, 3.984) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-73.437, 0.837, 32.603) (-73.425, 0.887, 32.365) ( 0.02, 4.21, 0.73) 185: bond ( 50.547, -70.937, -15.049) ( 50.574, -70.910, -15.048) ( 0.05, 0.04, 0.01) 185: angle (-70.177, 42.637, 8.768) (-70.165, 42.649, 8.768) ( 0.02, 0.03, 0.00) 185: torsion ( 3.371, -2.144, 22.650) ( 3.371, -2.143, 22.671) ( 0.02, 0.02, 0.09) 185: oop ( 0.179, -0.069, 1.564) ( 0.150, -0.060, 1.303) ( 0.52, 0.07, 16.70) 185: vdw (-57.357, 31.349, 14.670) (-57.356, 31.350, 14.670) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-38.012, 1.098, 26.556) (-37.969, 1.136, 26.591) ( 0.11, 3.43, 0.13) 185: bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04) 185: angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00) 185: torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09) 175: ok 263 # charge 175: ok 264 # charge 175: ok 265 # charge 175: ok 266 # charge 175: ok 267 # charge 175: ok 268 # charge 175: ok 269 # charge 175: ok 270 # charge 175: ok 271 # charge 175: ok 272 # charge 175: ok 273 # dipole 175: ok 274 # charge 175: ok 275 # charge 175: ok 276 # charge 175: ok 277 # charge 175: ok 278 # charge 175: ok 279 # charge 175: ok 280 # charge 175: ok 281 # charge 175: ok 282 # charge 175: ok 283 # charge 175: ok 284 # charge 175: ok 285 # charge 175: ok 286 # charge 175: ok 287 # charge 175: ok 288 # charge 175: ok 289 # charge 175: ok 290 # charge 175: ok 291 # charge 175: ok 292 # charge 175: ok 293 # charge 175: ok 294 # charge 175: ok 295 # charge 175: ok 296 # charge 175: ok 297 # charge 175: ok 298 # charge 175: ok 299 # charge 175: ok 300 # charge 175: ok 301 # charge 175: ok 302 # charge 175: ok 303 # charge 175: ok 304 # charge 175: ok 305 # charge 175: ok 306 # charge 175: ok 307 # charge 175: ok 308 # charge 175: ok 309 # charge 175: ok 310 # charge 175: ok 311 # charge 175: ok 312 # charge 175: ok 313 # charge 175: ok 314 # charge 175: ok 315 # charge 175: ok 316 # charge 175: ok 317 # charge 175: ok 318 # charge 175: ok 319 # charge 175: ok 320 # charge 175: ok 321 # charge 175: ok 322 # charge 175: ok 323 # charge 175: ok 324 # charge 175: ok 325 # charge 175: ok 326 # charge 175: ok 327 # charge 175: ok 328 # charge 175: ok 329 # charge 175: ok 330 # charge 175: ok 331 # charge 175: ok 332 # charge 175: ok 333 # charge 175: ok 334 # charge 175: ok 335 # charge 175: ok 336 # charge 175: ok 337 # charge 175: ok 338 # charge 175: ok 339 # charge 175: ok 340 # charge 175: ok 341 # charge 175: ok 342 # charge 175: ok 343 # charge 175: ok 344 # charge 175: ok 345 # charge 175: ok 346 # charge 175: ok 347 # charge 175: ok 348 # dipole 175: ok 349 # charge 175: ok 350 # charge 175: ok 351 # charge 175: ok 352 # charge 175: ok 353 # charge 175: ok 354 # charge 175: ok 355 # charge 175: ok 356 # charge 175: ok 357 # charge 175: ok 358 # charge 175: ok 359 # charge 175: ok 360 # charge 175: ok 361 # charge 175: ok 362 # charge 175: ok 363 # charge 175: ok 364 # charge 175: ok 365 # charge 175: ok 366 # charge 175: ok 367 # charge 175: ok 368 # charge 175: ok 369 # charge 175: ok 370 # charge 175: ok 371 # charge 175: ok 372 # charge 175: ok 373 # charge 175: ok 374 # charge 175: ok 375 # charge 175: ok 376 # charge 175: ok 377 # charge 175: ok 378 # charge 175: ok 379 # charge 175: ok 380 # charge 175: ok 381 # charge 175: ok 382 # charge 175: ok 383 # charge 175: ok 384 # charge 175: ok 385 # charge 175: ok 386 # charge 175: ok 387 # charge 175: ok 388 # charge 175: ok 389 # charge 175: ok 390 # charge 175: ok 391 # dipole 175: ok 392 # charge 175: ok 393 # charge 175: ok 394 # charge 175: ok 395 # charge 175: ok 396 # charge 175: ok 397 # charge 175: ok 398 # charge 175: ok 399 # charge 175: ok 400 # charge 175: ok 401 # charge 175: ok 402 # charge 175: ok 403 # charge 175: ok 404 # charge 175: ok 405 # charge 175: ok 406 # charge 175: ok 407 # charge 175: ok 408 # charge 175: ok 409 # charge 175: ok 410 # charge 175: ok 411 # charge 175: ok 412 # charge 175: ok 413 # charge 175: ok 414 # charge 175: ok 415 # charge 175: ok 416 # charge 175: ok 417 # charge 175: ok 418 # charge 175: ok 419 # charge 175: ok 420 # charge 175: ok 421 # charge 175: ok 422 # charge 175: ok 423 # charge 175: ok 424 # charge 175: ok 425 # charge 175: ok 426 # charge 175: ok 427 # charge 175: ok 428 # charge 175: ok 429 # dipole 175: ok 430 # charge 175: ok 431 # charge 175: ok 432 # charge 175: ok 433 # charge 175: ok 434 # charge 175: ok 435 # charge 175: ok 436 # charge 175: ok 437 # charge 175: ok 438 # charge 175: ok 439 # charge 175: ok 440 # charge 175: ok 441 # charge 175: ok 442 # charge 175: ok 443 # charge 175: ok 444 # charge 175: ok 445 # charge 175: ok 446 # charge 175: ok 447 # charge 175: ok 448 # charge 175: ok 449 # charge 175: ok 450 # charge 175: ok 451 # charge 175: ok 452 # charge 175: ok 453 # charge 175: ok 454 # charge 175: ok 455 # charge 175: ok 456 # charge 175: ok 457 # charge 175: ok 458 # charge 175: ok 459 # charge 175: ok 460 # charge 175: ok 461 # charge 175: ok 462 # charge 175: ok 463 # charge 175: ok 464 # charge 175: ok 465 # charge 175: ok 466 # charge 175: ok 467 # charge 175: ok 468 # charge 175: ok 469 # dipole 175: ok 470 # charge 175: ok 471 # charge 175: ok 472 # charge 175: ok 473 # charge 175: ok 474 # charge 175: ok 475 # charge 175: ok 476 # charge 175: ok 477 # charge 175: ok 478 # charge 175: ok 479 # charge 175: ok 480 # charge 175: ok 481 # charge 175: ok 482 # charge 175: ok 483 # charge 175: ok 484 # charge 175: ok 485 # charge 175: ok 486 # charge 175: ok 487 # charge 175: ok 488 # charge 175: ok 489 # charge 175: ok 490 # charge 175: ok 491 # charge 175: ok 492 # charge 175: ok 493 # charge 175: ok 494 # charge 175: ok 495 # charge 175: ok 496 # charge 175: ok 497 # charge 175: ok 498 # charge 175: ok 499 # charge 175: ok 500 # charge 175: ok 501 # charge 175: ok 502 # charge 175: ok 503 # dipole 175: ok 504 # charge 175: ok 505 # charge 175: ok 506 # charge 175: ok 507 # charge 175: ok 508 # charge 175: ok 509 # charge 175: ok 510 # charge 175: ok 511 # charge 175: ok 512 # charge 175: ok 513 # charge 175: ok 514 # charge 175: ok 515 # charge 175: ok 516 # charge 175: ok 517 # charge 175: ok 518 # charge 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqo_dnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqu_br4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kru_ipt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksn_fxv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksw_nbs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_cls.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_thn.sdf 190: # Testing invalid SMARTS parsing... 185: oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11) 185: vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -6.612, -14.388, 4.623) ( -6.583, -14.337, 4.539) ( 0.44, 0.35, 1.82) 185: bond (-23.301, 24.678, 5.043) (-23.273, 24.703, 5.044) ( 0.12, 0.10, 0.02) 185: angle ( 23.724, 18.525, -0.135) ( 23.734, 18.539, -0.135) ( 0.04, 0.08, 0.00) 185: torsion ( 0.087, -0.016, 3.427) ( 0.087, -0.016, 3.448) ( 0.00, 0.00, 0.62) 185: oop ( 0.058, -0.061, 0.636) ( 0.049, -0.051, 0.530) ( 0.06, 0.06, 6.75) 185: vdw ( -7.180, -57.513, -4.349) ( -7.180, -57.512, -4.349) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 11.714, 20.273, 5.442) ( 11.764, 20.303, 5.582) ( 0.43, 0.14, 2.59) 185: bond ( 3.716, 51.056, 3.270) ( 3.743, 51.083, 3.271) ( 0.71, 0.05, 0.02) 185: angle (-53.611, 15.132, 7.002) (-53.599, 15.144, 7.002) ( 0.02, 0.08, 0.00) 185: torsion ( 1.337, -0.581, 6.526) ( 1.337, -0.581, 6.547) ( 0.01, 0.01, 0.32) 185: oop ( -0.057, 0.060, -0.698) ( -0.047, 0.050, -0.579) ( 0.06, 0.06, 8.29) 185: vdw ( 60.329, -45.394, -10.659) ( 60.330, -45.393, -10.659) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 85.817, 0.348, 2.069) ( 85.847, 0.385, 2.035) ( 0.04, 1.29, 1.64) 185: bond (-102.276, 22.499, 12.095) (-102.251, 22.527, 12.096) ( 0.02, 0.13, 0.01) 185: angle (114.983, 0.338, -13.795) (114.997, 0.349, -13.795) ( 0.01, 0.36, 0.00) 185: torsion ( 3.315, 2.200, 13.926) ( 3.315, 2.200, 13.947) ( 0.01, 0.01, 0.15) 185: oop ( 0.081, 0.015, 0.475) ( 0.070, 0.011, 0.419) ( 0.09, 0.01, 2.68) 185: vdw ( 69.714, -24.704, -10.632) ( 69.716, -24.702, -10.632) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-66.238, 22.367, 95.317) (-66.197, 22.317, 95.067) ( 0.06, 0.22, 0.26) 185: bond ( 55.099, -110.431, 101.265) ( 55.118, -110.408, 101.284) ( 0.03, 0.02, 0.02) 185: angle (-100.710, 88.879, -129.473) (-100.696, 88.891, -129.464) ( 0.01, 0.01, 0.01) 185: torsion (-18.856, 33.146, 127.144) (-18.854, 33.148, 127.149) ( 0.01, 0.01, 0.00) 185: oop ( -0.022, 0.319, 1.038) ( -0.016, 0.233, 0.756) ( 0.01, 2.77, 27.17) 185: vdw ( -1.750, 10.454, -4.658) ( -1.749, 10.454, -4.658) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 10.945, -26.557, 21.043) ( 10.974, -26.528, 21.072) ( 0.26, 0.11, 0.14) 185: bond ( 78.061, -32.255, -59.087) ( 78.080, -32.237, -59.068) ( 0.02, 0.05, 0.03) 185: angle (-71.166, -17.158, 58.672) (-71.158, -17.148, 58.681) ( 0.01, 0.05, 0.02) 185: torsion ( 16.636, 5.460, 15.588) ( 16.636, 5.461, 15.588) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-12.585, 17.395, 5.870) (-12.584, 17.396, 5.870) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 33.427, -21.864, 6.423) ( 33.457, -21.835, 6.452) ( 0.09, 0.13, 0.45) 185: bond (-69.515, -53.766, 16.940) (-69.496, -53.748, 16.959) ( 0.03, 0.03, 0.11) 185: angle (104.511, 2.138, -2.504) (104.521, 2.147, -2.495) ( 0.01, 0.41, 0.34) 185: torsion ( 7.290, -4.506, 14.180) ( 7.291, -4.505, 14.182) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 191: Usage: invalid-smiles 191: Tests Open Babel SMILES parsing - rejecting invalid patterns. 190: ok 1 190: ok 2 190: ok 3 190: ok 4 190: ok 5 190: ok 6 190: ok 7 190: ok 8 190: ok 9 190: ok 10 190: ok 11 190: ok 12 190: ok 13 190: ok 14 190: ok 15 190: ok 16 190: ok 17 190: ok 18 190: ok 19 190: ok 20 # random data #1 190: # read 104188 190: ok 21 # random data #2 190: # read 77768 190: ok 22 # random data #3 190: # read 100058 190: 1..22 172/229 Test #190: test_invalidsmarts_1 ............. Passed 0.09 sec 173/229 Test #191: test_invalidsmiles_1 ............. Passed 0.06 sec test 192 Start 192: test_iterators_1 192: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "iterators" "1" 192: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 192: Environment variables: 192: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 192: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 192: Test timeout computed to be: 1500 test 193 Start 193: test_logp_psa_1 193: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "logp_psa" "1" 193: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 193: Environment variables: 193: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 193: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 193: Test timeout computed to be: 1500 178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) 178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) 178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) 178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) 178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) 178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) 178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) 178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) 178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) 178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) 178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) 178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) 178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) 178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) 178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) 178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) 178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) 178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) 178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) 178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) 178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) 178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) 178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) 178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) 178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) 178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) 178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) 178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) 178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 175: ok 519 # charge 175: ok 520 # charge 175: ok 521 # charge 175: ok 522 # charge 175: ok 523 # charge 175: ok 524 # charge 175: ok 525 # charge 175: ok 526 # charge 175: ok 527 # charge 175: ok 528 # charge 175: ok 529 # charge 175: ok 530 # charge 175: ok 531 # charge 175: ok 532 # charge 175: ok 533 # charge 175: ok 534 # charge 175: ok 535 # dipole 175: ok 536 # charge 175: ok 537 # charge 175: ok 538 # charge 175: ok 539 # charge 175: ok 540 # charge 175: ok 541 # charge 175: ok 542 # charge 175: ok 543 # charge 175: ok 544 # charge 175: ok 545 # charge 175: ok 546 # charge 175: ok 547 # charge 175: ok 548 # charge 175: ok 549 # charge 175: ok 550 # charge 175: ok 551 # charge 175: ok 552 # charge 175: ok 553 # charge 175: ok 554 # charge 175: ok 555 # charge 175: ok 556 # charge 175: ok 557 # charge 175: ok 558 # charge 175: ok 559 # charge 175: ok 560 # charge 175: ok 561 # charge 175: ok 562 # charge 175: ok 563 # dipole 175: ok 564 # charge 175: ok 565 # charge 175: ok 566 # charge 175: ok 567 # charge 175: ok 568 # charge 175: ok 569 # charge 175: ok 570 # charge 175: ok 571 # charge 175: ok 572 # charge 175: ok 573 # charge 175: ok 574 # charge 175: ok 575 # charge 175: ok 576 # charge 175: ok 577 # charge 175: ok 578 # charge 175: ok 579 # charge 175: ok 580 # charge 175: ok 581 # charge 175: ok 582 # charge 175: ok 583 # charge 175: ok 584 # charge 175: ok 585 # charge 175: ok 586 # charge 175: ok 587 # charge 175: ok 588 # charge 175: ok 589 # charge 175: ok 590 # charge 175: ok 591 # charge 175: ok 592 # charge 175: ok 593 # charge 175: ok 594 # charge 175: ok 595 # charge 175: ok 596 # charge 175: ok 597 # charge 175: ok 598 # charge 175: ok 599 # charge 175: ok 600 # charge 175: ok 601 # charge 175: ok 602 # charge 175: ok 603 # charge 175: ok 604 # charge 175: ok 605 # charge 175: ok 606 # charge 175: ok 607 # charge 175: ok 608 # charge 175: ok 609 # charge 175: ok 610 # charge 175: ok 611 # charge 175: ok 612 # charge 175: ok 613 # charge 175: ok 614 # charge 175: ok 615 # charge 175: ok 616 # charge 175: ok 617 # charge 175: ok 618 # charge 175: ok 619 # charge 175: ok 620 # charge 175: ok 621 # charge 175: ok 622 # charge 175: ok 623 # charge 175: ok 624 # charge 175: ok 625 # charge 175: ok 626 # charge 185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) 185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) 185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) 185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) 185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) 185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) 185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) 185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) 185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) 185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) 185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) 185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) 185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) 185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) 185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) 185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) 185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) 185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) 185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) 185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) 185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) 185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) 185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) 185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) 185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) 185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) 185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) 185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) 185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) 185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) 185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) 185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) 185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) 185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) 185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) 185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) 185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) 185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) 185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) 185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) 185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) 185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01) 185: angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08) 185: torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23) 185: bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01) 185: angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03) 185: torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07) 185: oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16) 185: vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) 185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) 185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) 185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) 185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvo_oap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kw1_lg6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kww_mfu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kwx_mfb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ky5_ady.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyn_ktp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyw_hfl.sdf 186: ok 1 186: 1..1 174/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.55 sec 175/229 Test #186: test_formalcharge_1 .............. Passed 0.38 sec test 194 Start 194: test_math_1 194: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "1" 194: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 194: Environment variables: 194: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 194: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 194: Test timeout computed to be: 1500 test 195 Start 195: test_math_2 195: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "2" 195: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 195: Environment variables: 195: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 195: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 195: Test timeout computed to be: 1500 178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) 178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) 178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) 178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) 178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) 178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) 178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) 178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) 178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) 178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) 178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) 178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) 178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) 178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) 178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) 178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) 178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) 178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) 178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) 178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) 178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) 178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) 178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) 178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) 178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) 178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) 185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) 185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) 185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) 185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) 185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) 185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) 185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) 185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) 185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) 185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) 185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) 185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) 185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) 185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) 185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) 185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) 185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) 185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) 185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) 185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) 185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) 185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) 185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) 185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) 185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) 185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) 185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) 185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) 185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) 185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) 185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyx_crm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyy_ini.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kz8_pfe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kzn_cbn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2j_etc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2s_stc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l3l_lae.sdf 192: 194: # math: repeating each test 1000 times 194: # Testing MMFF94 Force Field... 194: # math: entering testBasics_vector3 194: ok 1 194: ok 2 194: ok 3 194: ok 4 194: ok 5 194: ok 6 194: ok 7 194: ok 8 194: ok 9 194: ok 10 194: ok 11 194: ok 12 194: ok 13 194: ok 14 194: ok 15 194: ok 16 194: ok 17 194: ok 18 194: ok 19 194: ok 20 194: ok 21 194: ok 22 194: ok 23 194: ok 24 194: ok 25 194: ok 26 194: ok 27 194: ok 28 194: ok 29 194: ok 30 194: ok 31 194: ok 32 194: ok 33 194: ok 34 194: ok 35 194: ok 36 194: ok 37 194: ok 38 194: ok 39 194: ok 40 194: ok 41 194: ok 42 194: ok 43 194: ok 44 194: ok 45 194: ok 46 194: ok 47 194: ok 48 194: ok 49 194: ok 50 194: ok 51 194: ok 52 194: ok 53 194: ok 54 194: ok 55 194: ok 56 194: ok 57 194: ok 58 194: ok 59 194: ok 60 194: ok 61 194: ok 62 194: ok 63 194: ok 64 194: ok 65 194: ok 66 194: ok 67 194: ok 68 194: ok 69 194: ok 70 194: ok 71 194: ok 72 194: ok 73 194: ok 74 194: ok 75 194: ok 76 194: ok 77 194: ok 78 194: ok 79 194: ok 80 194: ok 81 194: ok 82 194: ok 83 194: ok 84 194: ok 85 194: ok 86 194: ok 87 194: ok 88 194: ok 89 194: ok 90 194: ok 91 194: ok 92 194: ok 93 194: ok 94 194: ok 95 194: ok 96 194: ok 97 194: ok 98 194: ok 99 194: ok 100 194: ok 101 194: ok 102 194: ok 103 194: ok 104 194: ok 105 194: ok 106 194: ok 107 194: ok 108 194: ok 109 194: ok 110 194: ok 111 194: ok 112 194: ok 113 194: ok 114 194: ok 115 194: ok 116 194: ok 117 194: ok 118 194: ok 119 194: ok 120 194: ok 121 194: ok 122 194: ok 123 194: ok 124 194: ok 125 194: ok 126 194: ok 127 194: ok 128 194: ok 129 194: ok 130 194: ok 131 194: ok 132 194: ok 133 194: ok 134 194: ok 135 194: ok 136 194: ok 137 194: ok 138 194: ok 139 194: ok 140 194: ok 141 194: ok 142 194: ok 143 194: ok 144 194: ok 145 194: ok 146 194: ok 147 194: ok 148 194: ok 149 194: ok 150 194: ok 151 194: ok 152 194: ok 153 194: ok 154 194: ok 155 194: ok 156 194: ok 157 194: ok 158 194: ok 159 194: ok 160 194: ok 161 194: ok 162 194: ok 163 194: ok 164 194: ok 165 194: ok 166 194: ok 167 194: ok 168 194: ok 169 194: ok 170 194: ok 171 194: ok 172 194: ok 173 194: ok 174 194: ok 175 194: ok 176 194: ok 177 194: ok 178 194: ok 179 194: ok 180 194: ok 181 194: ok 182 194: ok 183 194: ok 184 194: ok 185 194: ok 186 194: ok 187 194: ok 188 194: ok 189 194: ok 190 194: ok 191 194: ok 192 194: ok 193 194: ok 194 194: ok 195 194: ok 196 194: ok 197 194: ok 198 194: ok 199 194: ok 200 194: ok 201 194: ok 202 194: ok 203 194: ok 204 194: ok 205 194: ok 206 194: ok 207 194: ok 208 194: ok 209 194: ok 210 194: ok 211 194: ok 212 194: ok 213 194: ok 214 194: ok 215 194: ok 216 194: ok 217 194: ok 218 194: ok 219 194: ok 220 194: ok 221 194: ok 222 194: ok 223 194: ok 224 194: ok 225 194: ok 226 194: ok 227 194: ok 228 194: ok 229 194: ok 230 194: ok 231 194: ok 232 194: ok 233 194: ok 234 194: ok 235 194: ok 236 194: ok 237 194: ok 238 194: ok 239 194: ok 240 194: ok 241 194: ok 242 194: ok 243 194: ok 244 194: ok 245 194: ok 246 194: ok 247 194: ok 248 194: ok 249 194: ok 250 194: ok 251 194: ok 252 194: ok 253 194: ok 254 194: ok 255 194: ok 256 194: ok 257 194: ok 258 194: ok 259 194: ok 260 194: ok 261 194: ok 262 194: ok 263 194: ok 264 194: ok 265 194: ok 266 194: ok 267 194: ok 268 194: ok 269 194: ok 270 194: ok 271 194: ok 272 194: ok 273 194: ok 274 194: ok 275 194: ok 276 194: ok 277 194: ok 278 194: ok 279 194: ok 280 194: ok 281 194: ok 282 194: ok 283 194: ok 284 194: ok 285 194: ok 286 194: ok 287 194: ok 288 194: ok 289 194: ok 290 194: ok 291 194: ok 292 194: ok 293 194: ok 294 194: ok 295 194: ok 296 194: ok 297 194: ok 298 194: ok 299 194: ok 300 194: ok 301 194: ok 302 194: ok 303 194: ok 304 194: ok 305 194: ok 306 194: ok 307 194: ok 308 194: ok 309 194: ok 310 194: ok 311 194: ok 312 194: ok 313 194: ok 314 194: ok 315 194: ok 316 194: ok 317 194: ok 318 194: ok 319 194: ok 320 194: ok 321 194: ok 322 194: ok 323 194: ok 324 194: ok 325 194: ok 326 194: ok 327 194: ok 328 194: ok 329 194: ok 330 194: ok 331 194: ok 332 194: ok 333 194: ok 334 194: ok 335 194: ok 336 194: ok 337 194: ok 338 194: ok 339 194: ok 340 194: ok 341 194: ok 342 194: ok 343 194: ok 344 194: ok 345 194: ok 346 194: ok 347 194: ok 348 194: ok 349 194: ok 350 194: ok 351 194: ok 352 194: ok 353 194: ok 354 194: ok 355 194: ok 356 194: ok 357 194: ok 358 194: ok 359 194: ok 360 194: ok 361 194: ok 362 194: ok 363 194: ok 364 194: ok 365 194: ok 366 194: ok 367 194: ok 368 194: ok 369 194: ok 370 194: ok 371 194: ok 372 194: ok 373 194: ok 374 194: ok 375 194: ok 376 194: ok 377 194: ok 378 194: ok 379 194: ok 380 194: ok 381 194: ok 382 194: ok 383 194: ok 384 194: ok 385 194: ok 386 194: ok 387 194: ok 388 194: ok 389 194: ok 390 194: ok 391 194: ok 392 194: ok 393 194: ok 394 194: ok 395 194: ok 396 194: ok 397 194: ok 398 194: ok 399 194: ok 400 194: ok 401 194: ok 402 194: ok 403 194: ok 404 194: ok 405 194: ok 406 194: ok 407 194: ok 408 194: ok 409 194: ok 410 194: ok 411 194: ok 412 194: ok 413 194: ok 414 194: ok 415 194: ok 416 194: ok 417 194: ok 418 194: ok 419 194: ok 420 194: ok 421 194: ok 422 194: ok 423 194: ok 424 194: ok 425 194: ok 426 194: ok 427 194: ok 428 194: ok 429 194: ok 430 194: ok 431 194: ok 432 194: ok 433 194: ok 434 194: ok 435 194: ok 436 194: ok 437 194: ok 438 194: ok 439 194: ok 440 194: ok 441 194: ok 442 194: ok 443 194: ok 444 194: ok 445 194: ok 446 194: ok 447 194: ok 448 194: ok 449 194: ok 450 194: ok 451 194: ok 452 194: ok 453 194: ok 454 194: ok 455 194: ok 456 194: ok 457 194: ok 458 194: ok 459 194: ok 460 194: ok 461 194: ok 462 194: ok 463 194: ok 464 194: ok 465 194: ok 466 194: ok 467 194: ok 468 194: ok 469 194: ok 470 194: ok 471 194: ok 472 194: ok 473 194: ok 474 194: ok 475 194: ok 476 194: ok 477 194: ok 478 194: ok 479 194: ok 480 194: ok 481 194: ok 482 194: ok 483 194: ok 484 194: ok 485 194: ok 486 194: ok 487 194: ok 488 194: ok 489 194: ok 490 194: ok 491 194: ok 492 194: ok 493 194: ok 494 194: ok 495 194: ok 496 194: ok 497 194: ok 498 194: ok 499 194: ok 500 194: ok 501 194: ok 502 194: ok 503 194: ok 504 194: ok 505 194: ok 506 194: ok 507 194: ok 508 194: ok 509 194: ok 510 194: ok 511 194: ok 512 194: ok 513 194: ok 514 194: ok 515 194: ok 516 194: ok 517 194: ok 518 194: ok 519 194: ok 520 194: ok 521 194: ok 522 194: ok 523 194: ok 524 194: ok 525 194: ok 526 194: ok 527 194: ok 528 194: ok 529 194: ok 530 194: ok 531 194: ok 532 194: ok 533 194: ok 534 194: ok 535 194: ok 536 194: ok 537 194: ok 538 194: ok 539 194: ok 540 194: ok 541 194: ok 542 194: ok 543 194: ok 544 194: ok 545 194: ok 546 194: ok 547 194: ok 548 194: ok 549 194: ok 550 194: ok 551 194: ok 552 194: ok 553 194: ok 554 194: ok 555 194: ok 556 194: ok 557 194: ok 558 194: ok 559 194: ok 560 194: ok 561 194: ok 562 194: ok 563 194: ok 564 194: ok 565 194: ok 566 194: ok 567 194: ok 568 194: ok 569 194: ok 570 194: ok 571 194: ok 572 194: ok 573 194: ok 574 194: ok 575 194: ok 576 194: ok 577 194: ok 578 194: ok 579 194: ok 580 194: ok 581 194: ok 582 194: ok 583 194: ok 584 194: ok 585 194: ok 586 194: ok 587 194: ok 588 194: ok 589 194: ok 590 194: ok 591 194: ok 592 194: ok 593 194: ok 594 194: ok 595 194: ok 596 194: ok 597 194: ok 598 194: ok 599 194: ok 600 195: # math: repeating each test 1000 times 195: # Testing MMFF94 Force Field... 195: # math: entering testArithmeticOperators 195: ok 1 195: ok 2 195: ok 3 195: ok 4 195: ok 5 195: ok 6 195: ok 7 195: ok 8 195: ok 9 195: ok 10 195: ok 11 195: ok 12 195: ok 13 195: ok 14 195: ok 15 195: ok 16 195: ok 17 195: ok 18 195: ok 19 195: ok 20 195: ok 21 195: ok 22 195: ok 23 195: ok 24 195: ok 25 195: ok 26 195: ok 27 195: ok 28 195: ok 29 195: ok 30 195: ok 31 195: ok 32 195: ok 33 195: ok 34 195: ok 35 195: ok 36 195: ok 37 195: ok 38 195: ok 39 195: ok 40 195: ok 41 195: ok 42 195: ok 43 195: ok 44 195: ok 45 195: ok 46 195: ok 47 195: ok 48 195: ok 49 195: ok 50 195: ok 51 195: ok 52 195: ok 53 195: ok 54 195: ok 55 195: ok 56 195: ok 57 195: ok 58 195: ok 59 195: ok 60 195: ok 61 195: ok 62 195: ok 63 195: ok 64 195: ok 65 195: ok 66 195: ok 67 195: ok 68 195: ok 69 195: ok 70 195: ok 71 195: ok 72 195: ok 73 195: ok 74 195: ok 75 195: ok 76 195: ok 77 195: ok 78 195: ok 79 195: ok 80 195: ok 81 195: ok 82 195: ok 83 195: ok 84 195: ok 85 195: ok 86 195: ok 87 195: ok 88 195: ok 89 195: ok 90 195: ok 91 195: ok 92 195: ok 93 195: ok 94 195: ok 95 195: ok 96 195: ok 97 195: ok 98 195: ok 99 195: ok 100 195: ok 101 195: ok 102 195: ok 103 195: ok 104 195: ok 105 195: ok 106 195: ok 107 195: ok 108 195: ok 109 195: ok 110 195: ok 111 195: ok 112 195: ok 113 195: ok 114 195: ok 115 195: ok 116 195: ok 117 195: ok 118 195: ok 119 195: ok 120 195: ok 121 195: ok 122 195: ok 123 195: ok 124 195: ok 125 195: ok 126 195: ok 127 195: ok 128 195: ok 129 195: ok 130 195: ok 131 195: ok 132 195: ok 133 195: ok 134 195: ok 135 195: ok 136 195: ok 137 195: ok 138 195: ok 139 195: ok 140 195: ok 141 195: ok 142 195: ok 143 195: ok 144 195: ok 145 195: ok 146 195: ok 147 195: ok 148 195: ok 149 195: ok 150 195: ok 151 195: ok 152 195: ok 153 195: ok 154 195: ok 155 195: ok 156 195: ok 157 195: ok 158 195: ok 159 195: ok 160 195: ok 161 195: ok 162 195: ok 163 195: ok 164 195: ok 165 195: ok 166 195: ok 167 195: ok 168 195: ok 169 195: ok 170 195: ok 171 195: ok 172 195: ok 173 195: ok 174 195: ok 175 195: ok 176 195: ok 177 195: ok 178 195: ok 179 195: ok 180 195: ok 181 195: ok 182 195: ok 183 195: ok 184 195: ok 185 195: ok 186 195: ok 187 195: ok 188 195: ok 189 195: ok 190 195: ok 191 195: ok 192 195: ok 193 195: ok 194 195: ok 195 195: ok 196 195: ok 197 195: ok 198 195: ok 199 195: ok 200 195: ok 201 195: ok 202 195: ok 203 195: ok 204 195: ok 205 195: ok 206 195: ok 207 195: ok 208 195: ok 209 195: ok 210 195: ok 211 195: ok 212 195: ok 213 195: ok 214 195: ok 215 195: ok 216 195: ok 217 195: ok 218 195: ok 219 195: ok 220 195: ok 221 195: ok 222 195: ok 223 195: ok 224 195: ok 225 195: ok 226 195: ok 227 195: ok 228 195: ok 229 195: ok 230 195: ok 231 195: ok 232 195: ok 233 195: ok 234 195: ok 235 195: ok 236 195: ok 237 195: ok 238 195: ok 239 195: ok 240 195: ok 241 195: ok 242 195: ok 243 195: ok 244 195: ok 245 195: ok 246 195: ok 247 195: ok 248 195: ok 249 195: ok 250 195: ok 251 195: ok 252 195: ok 253 195: ok 254 195: ok 255 195: ok 256 195: ok 257 195: ok 258 195: ok 259 195: ok 260 195: ok 261 195: ok 262 195: ok 263 195: ok 264 195: ok 265 195: ok 266 195: ok 267 195: ok 268 195: ok 269 195: ok 270 195: ok 271 195: ok 272 195: ok 273 195: ok 274 195: ok 275 195: ok 276 195: ok 277 195: ok 278 195: ok 279 195: ok 280 195: ok 281 195: ok 282 195: ok 283 195: ok 284 195: ok 285 195: ok 286 195: ok 287 195: ok 288 195: ok 289 195: ok 290 195: ok 291 195: ok 292 195: ok 293 195: ok 294 195: ok 295 195: ok 296 195: ok 297 195: ok 298 195: ok 299 195: ok 300 195: ok 301 195: ok 302 195: ok 303 195: ok 304 195: ok 305 195: ok 306 195: ok 307 195: ok 308 195: ok 309 195: ok 310 195: ok 311 195: ok 312 195: ok 313 195: ok 314 195: ok 315 195: ok 316 195: ok 317 195: ok 318 195: ok 319 195: ok 320 195: ok 321 195: 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405 195: ok 406 195: ok 407 195: ok 408 195: ok 409 195: ok 410 195: ok 411 195: ok 412 195: ok 413 195: ok 414 195: ok 415 195: ok 416 195: ok 417 195: ok 418 195: ok 419 195: ok 420 195: ok 421 195: ok 422 195: ok 423 195: ok 424 195: ok 425 195: ok 426 195: ok 427 195: ok 428 195: ok 429 195: ok 430 195: ok 431 195: ok 432 195: ok 433 195: ok 434 195: ok 435 195: ok 436 195: ok 437 195: ok 438 195: ok 439 195: ok 440 195: ok 441 195: ok 442 195: ok 443 195: ok 444 195: ok 445 195: ok 446 195: ok 447 195: ok 448 195: ok 449 195: ok 450 195: ok 451 195: ok 452 195: ok 453 195: ok 454 195: ok 455 195: ok 456 195: ok 457 195: ok 458 195: ok 459 195: ok 460 195: ok 461 195: ok 462 195: ok 463 195: ok 464 195: ok 465 195: ok 466 195: ok 467 195: ok 468 195: ok 469 195: ok 470 195: ok 471 195: ok 472 195: ok 473 195: ok 474 195: ok 475 195: ok 476 195: ok 477 195: ok 478 195: ok 479 195: ok 480 195: ok 481 195: ok 482 195: ok 483 195: ok 484 195: ok 485 195: ok 486 195: ok 487 195: ok 488 195: ok 489 195: ok 490 195: ok 491 195: ok 492 195: ok 493 195: ok 494 195: ok 495 195: ok 496 195: ok 497 195: ok 498 195: ok 499 195: ok 500 195: ok 501 195: ok 502 195: ok 503 195: ok 504 195: ok 505 195: ok 506 195: ok 507 195: ok 508 195: ok 509 195: ok 510 195: ok 511 195: ok 512 195: ok 513 195: ok 514 195: ok 515 195: ok 516 195: ok 517 195: ok 518 195: ok 519 195: ok 520 195: ok 521 195: ok 522 195: ok 523 195: ok 524 195: ok 525 195: ok 526 195: ok 527 195: ok 528 195: ok 529 195: ok 530 195: ok 531 195: ok 532 195: ok 533 195: ok 534 195: ok 535 195: ok 536 195: ok 537 195: ok 538 195: ok 539 195: ok 540 195: ok 541 195: ok 542 195: ok 543 195: ok 544 195: ok 545 195: ok 546 195: ok 547 195: ok 548 195: ok 549 195: ok 550 195: ok 551 195: ok 552 195: ok 553 195: ok 554 195: ok 555 195: ok 556 195: ok 557 195: ok 558 195: ok 559 195: ok 560 195: ok 561 195: ok 562 195: ok 563 195: ok 564 195: ok 565 195: ok 566 195: ok 567 195: ok 568 195: ok 569 195: ok 570 195: ok 571 195: ok 572 195: ok 573 195: ok 574 195: ok 575 195: ok 576 195: ok 577 195: ok 578 195: ok 579 195: ok 580 195: ok 581 195: ok 582 195: ok 583 195: ok 584 195: ok 585 195: ok 586 195: ok 587 195: ok 588 195: ok 589 195: ok 590 195: ok 591 195: ok 592 195: ok 593 195: ok 594 195: ok 595 195: ok 596 195: ok 597 195: ok 598 195: ok 599 195: ok 600 195: ok 601 195: ok 602 195: ok 603 195: ok 604 195: ok 605 195: ok 606 195: ok 607 195: ok 608 195: ok 609 195: ok 610 195: ok 611 195: ok 612 195: ok 613 195: ok 614 195: ok 615 195: ok 616 195: ok 617 195: ok 618 195: ok 619 195: ok 620 195: ok 621 195: ok 622 195: ok 623 195: ok 624 195: ok 625 195: ok 626 195: ok 627 195: ok 628 195: ok 629 195: ok 630 195: ok 631 195: ok 632 195: ok 633 195: ok 634 195: ok 635 195: ok 636 195: ok 637 195: ok 638 195: ok 639 195: ok 640 195: ok 641 195: ok 642 195: ok 643 195: ok 644 195: ok 645 195: ok 646 195: ok 647 195: ok 648 195: ok 649 195: ok 650 195: ok 651 195: ok 652 195: ok 653 195: ok 654 195: ok 655 195: ok 656 195: ok 657 195: ok 658 195: ok 659 195: ok 660 195: ok 661 195: ok 662 195: ok 663 195: ok 664 195: ok 665 195: ok 666 195: ok 667 195: ok 668 195: ok 669 195: ok 670 195: ok 671 195: ok 672 195: ok 673 195: ok 674 195: ok 675 195: ok 676 195: ok 677 195: ok 678 195: ok 679 195: ok 680 195: ok 681 195: ok 682 195: ok 683 195: ok 684 195: ok 685 195: ok 686 195: ok 687 195: ok 688 195: ok 689 195: ok 690 195: ok 691 195: ok 692 195: ok 693 195: ok 694 195: ok 695 195: ok 696 195: ok 697 195: ok 698 195: ok 699 195: ok 700 195: ok 701 195: ok 702 195: ok 703 195: ok 704 195: ok 705 195: ok 706 195: ok 707 195: ok 708 195: ok 709 195: ok 710 195: ok 711 195: ok 712 195: ok 713 195: ok 714 195: ok 715 195: ok 716 195: ok 717 195: ok 718 195: ok 719 195: ok 720 195: ok 721 195: ok 722 195: ok 723 195: ok 724 195: ok 725 195: ok 726 195: ok 727 195: ok 728 195: ok 729 195: ok 730 195: ok 731 195: ok 732 195: ok 733 195: ok 734 195: ok 735 195: ok 736 195: ok 737 195: ok 738 195: ok 739 195: ok 740 195: ok 741 195: ok 742 195: ok 743 195: ok 744 195: ok 745 195: ok 746 195: ok 747 195: ok 748 195: ok 749 195: ok 750 195: ok 751 195: ok 752 195: ok 753 195: ok 754 195: ok 755 195: ok 756 195: ok 757 195: ok 758 195: ok 759 195: ok 760 195: ok 761 195: ok 762 195: ok 763 195: ok 764 195: ok 765 195: ok 766 195: ok 767 195: ok 768 195: ok 769 195: ok 770 195: ok 771 195: ok 772 195: ok 773 195: ok 774 195: ok 775 195: ok 776 195: ok 777 195: ok 778 195: ok 779 195: ok 780 195: ok 781 195: ok 782 195: ok 783 195: ok 784 195: ok 785 195: ok 786 195: ok 787 195: ok 788 195: ok 789 195: ok 790 195: ok 791 195: ok 792 195: ok 793 195: ok 794 195: ok 795 195: ok 796 195: ok 797 195: ok 798 195: ok 799 195: ok 800 195: ok 801 195: ok 802 195: ok 803 195: ok 804 195: ok 805 195: ok 806 195: ok 807 195: ok 808 195: ok 809 195: ok 810 195: ok 811 195: ok 812 195: ok 813 195: ok 814 195: ok 815 195: ok 816 195: ok 817 195: ok 818 195: ok 819 195: ok 820 195: ok 821 195: ok 822 195: ok 823 195: ok 824 195: ok 825 195: ok 826 195: ok 827 195: ok 828 195: ok 829 195: ok 830 195: ok 831 195: ok 832 195: ok 833 195: ok 834 195: ok 835 195: ok 836 195: ok 837 195: ok 838 195: ok 839 195: ok 840 195: ok 841 195: ok 842 195: ok 843 195: ok 844 195: ok 845 195: ok 846 195: ok 847 195: ok 848 195: ok 849 195: ok 850 195: ok 851 195: ok 852 195: ok 853 195: ok 854 195: ok 855 195: ok 856 195: ok 857 195: ok 858 195: ok 859 195: ok 860 195: ok 861 195: ok 862 195: ok 863 195: ok 864 195: ok 865 195: ok 866 195: ok 867 195: ok 868 195: ok 869 195: ok 870 195: ok 871 195: ok 872 195: ok 873 195: ok 874 195: ok 875 195: ok 876 195: ok 877 195: ok 878 195: ok 879 195: ok 880 195: ok 881 195: ok 882 195: ok 883 195: ok 884 195: ok 885 195: ok 886 195: ok 887 195: ok 888 195: ok 889 195: ok 890 195: ok 891 195: ok 892 195: ok 893 195: ok 894 195: ok 895 195: ok 896 195: ok 897 195: ok 898 195: ok 899 195: ok 900 195: ok 901 195: ok 902 195: ok 903 195: ok 904 195: ok 905 195: ok 906 195: ok 907 195: ok 908 195: ok 909 195: ok 910 195: ok 911 195: ok 912 195: ok 913 195: ok 914 195: ok 915 195: ok 916 195: ok 917 195: ok 918 195: ok 919 195: ok 920 195: ok 921 195: ok 922 195: ok 923 195: ok 924 195: ok 925 195: ok 926 195: ok 927 195: ok 928 195: ok 929 195: ok 930 195: ok 931 195: ok 932 195: ok 933 195: ok 934 195: ok 935 195: ok 936 195: ok 937 195: ok 938 195: ok 939 195: ok 940 195: ok 941 195: ok 942 195: ok 943 195: ok 944 195: ok 945 195: ok 946 195: ok 947 195: ok 948 195: ok 949 195: ok 950 195: ok 951 195: ok 952 195: ok 953 195: ok 954 195: ok 955 195: ok 956 195: ok 957 195: ok 958 195: ok 959 195: ok 960 195: ok 961 195: ok 962 195: ok 963 195: ok 964 195: ok 965 195: ok 966 195: ok 967 195: ok 968 195: ok 969 195: ok 970 195: ok 971 195: ok 972 195: ok 973 195: ok 974 195: ok 975 195: ok 976 195: ok 977 195: ok 978 195: ok 979 195: ok 980 195: ok 981 195: ok 982 195: ok 983 195: ok 984 195: ok 985 195: ok 986 195: ok 987 195: ok 988 195: ok 989 195: ok 990 195: ok 991 195: ok 992 195: ok 993 195: ok 994 195: ok 995 195: ok 996 195: ok 997 195: ok 998 195: ok 999 195: ok 1000 195: ok 1001 195: ok 1002 195: ok 1003 195: ok 1004 195: ok 1005 195: ok 1006 195: ok 1007 195: ok 1008 195: ok 1009 195: ok 1010 195: ok 1011 195: ok 1012 195: ok 1013 195: ok 1014 195: ok 1015 195: ok 1016 195: ok 1017 195: ok 1018 195: ok 1019 195: ok 1020 195: ok 1021 195: ok 1022 195: ok 1023 195: ok 1024 195: ok 1025 195: ok 1026 195: ok 1027 195: ok 1028 195: ok 1029 195: ok 1030 195: ok 1031 195: ok 1032 195: ok 1033 195: ok 1034 195: ok 1035 195: ok 1036 195: ok 1037 195: ok 1038 195: ok 1039 195: ok 1040 195: ok 1041 195: ok 1042 195: ok 1043 195: ok 1044 195: ok 1045 195: ok 1046 195: ok 1047 195: ok 1048 195: ok 1049 195: ok 1050 195: ok 1051 195: ok 1052 195: ok 1053 195: ok 1054 195: ok 1055 195: ok 1056 195: ok 1057 195: ok 1058 195: ok 1059 195: ok 1060 195: ok 1061 195: ok 1062 195: ok 1063 195: ok 1064 195: ok 1065 195: ok 1066 195: ok 1067 195: ok 1068 195: ok 1069 195: ok 1070 195: ok 1071 195: ok 1072 195: ok 1073 195: ok 1074 195: ok 1075 195: ok 1076 195: ok 1077 195: ok 1078 195: ok 1079 195: ok 1080 195: ok 1081 195: ok 1082 195: ok 1083 195: ok 1084 195: ok 1085 195: ok 1086 195: ok 1087 195: ok 1088 195: ok 1089 195: ok 1090 195: ok 1091 195: ok 1092 195: ok 1093 195: ok 1094 195: ok 1095 195: ok 1096 195: ok 1097 195: ok 1098 195: ok 1099 195: ok 1100 195: ok 1101 195: ok 1102 195: ok 1103 195: ok 1104 195: ok 1105 195: ok 1106 195: ok 1107 195: ok 1108 195: ok 1109 195: ok 1110 195: ok 1111 195: ok 1112 195: ok 1113 195: ok 1114 195: ok 1115 195: ok 1116 195: ok 1117 195: ok 1118 195: ok 1119 195: ok 1120 195: ok 1121 195: ok 1122 195: ok 1123 195: ok 1124 195: ok 1125 195: ok 1126 195: ok 1127 195: ok 1128 195: ok 1129 195: ok 1130 195: ok 1131 195: ok 1132 195: ok 1133 195: ok 1134 195: ok 1135 195: ok 1136 195: ok 1137 195: ok 1138 195: ok 1139 195: ok 1140 195: ok 1141 195: ok 1142 195: ok 1143 195: ok 1144 195: ok 1145 195: ok 1146 195: ok 1147 195: ok 1148 195: ok 1149 195: ok 1150 195: ok 1151 195: ok 1152 195: ok 1153 195: ok 1154 195: ok 1155 195: ok 1156 195: ok 1157 195: ok 1158 195: ok 1159 195: ok 1160 195: ok 1161 195: ok 1162 195: ok 1163 195: ok 1164 195: ok 1165 195: ok 1166 195: ok 1167 195: ok 1168 195: ok 1169 195: ok 1170 195: ok 1171 195: ok 1172 195: ok 1173 195: ok 1174 195: ok 1175 195: ok 1176 195: ok 1177 195: ok 1178 195: ok 1179 195: ok 1180 195: ok 1181 195: ok 1182 195: ok 1183 195: ok 1184 195: ok 1185 195: ok 1186 195: ok 1187 195: ok 1188 195: ok 1189 195: ok 1190 195: ok 1191 195: ok 1192 195: ok 1193 195: ok 1194 195: ok 1195 195: ok 1196 195: ok 1197 195: ok 1198 195: ok 1199 195: ok 1200 195: ok 1201 195: ok 1202 195: ok 1203 195: ok 1204 195: ok 1205 195: ok 1206 195: ok 1207 195: ok 1208 195: ok 1209 195: ok 1210 195: ok 1211 195: ok 1212 195: ok 1213 195: ok 1214 195: ok 1215 195: ok 1216 195: ok 1217 195: ok 1218 195: ok 1219 195: ok 1220 195: ok 1221 195: ok 1222 195: ok 1223 195: ok 1224 195: ok 1225 195: ok 1226 195: ok 1227 195: ok 1228 195: ok 1229 195: ok 1230 195: ok 1231 195: ok 1232 195: ok 1233 195: ok 1234 195: ok 1235 195: ok 1236 195: ok 1237 195: ok 1238 195: ok 1239 195: ok 1240 195: ok 1241 195: ok 1242 195: ok 1243 195: ok 1244 195: ok 1245 195: ok 1246 195: ok 1247 195: ok 1248 195: ok 1249 195: ok 1250 195: ok 1251 195: ok 1252 195: ok 1253 195: ok 1254 195: ok 1255 195: ok 1256 195: ok 1257 195: ok 1258 195: ok 1259 195: ok 1260 195: ok 1261 195: ok 1262 195: ok 1263 195: ok 1264 195: ok 1265 195: ok 1266 195: ok 1267 195: ok 1268 195: ok 1269 195: ok 1270 195: ok 1271 195: ok 1272 195: ok 1273 195: ok 1274 195: ok 1275 195: ok 1276 195: ok 1277 195: ok 1278 195: ok 1279 195: ok 1280 195: ok 1281 195: ok 1282 195: ok 1283 195: ok 1284 195: ok 1285 195: ok 1286 195: ok 1287 195: ok 1288 195: ok 1289 195: ok 1290 195: ok 1291 195: ok 1292 195: ok 1293 195: ok 1294 195: ok 1295 195: ok 1296 195: ok 1297 195: ok 1298 195: ok 1299 195: ok 1300 195: ok 1301 195: ok 1302 195: ok 1303 195: ok 1304 195: ok 1305 195: ok 1306 195: ok 1307 195: ok 1308 195: ok 1309 195: ok 1310 195: ok 1311 195: ok 1312 195: ok 1313 195: ok 1314 195: ok 1315 195: ok 1316 195: ok 1317 195: ok 1318 195: ok 1319 195: ok 1320 195: ok 1321 195: ok 1322 195: ok 1323 195: ok 1324 195: ok 1325 195: ok 1326 195: ok 1327 195: ok 1328 195: ok 1329 195: ok 1330 195: ok 1331 195: ok 1332 195: ok 1333 195: ok 1334 195: ok 1335 195: ok 1336 195: ok 1337 195: ok 1338 195: ok 1339 195: ok 1340 195: ok 1341 195: ok 1342 195: ok 1343 195: ok 1344 195: ok 1345 195: ok 1346 195: ok 1347 195: ok 1348 195: ok 1349 195: ok 1350 195: ok 1351 195: ok 1352 195: ok 1353 195: ok 1354 195: ok 1355 195: ok 1356 195: ok 1357 195: ok 1358 195: ok 1359 195: ok 1360 195: ok 1361 195: ok 1362 195: ok 1363 195: ok 1364 195: ok 1365 195: ok 1366 195: ok 1367 195: ok 1368 195: ok 1369 195: ok 1370 195: ok 1371 195: ok 1372 195: ok 1373 195: ok 1374 195: ok 1375 195: ok 1376 195: ok 1377 195: ok 1378 195: ok 1379 195: ok 1380 195: ok 1381 195: ok 1382 195: ok 1383 195: ok 1384 195: ok 1385 195: ok 1386 195: ok 1387 195: ok 1388 195: ok 1389 195: ok 1390 195: ok 1391 195: ok 1392 195: ok 1393 195: ok 1394 195: ok 1395 195: ok 1396 195: ok 1397 195: ok 1398 195: ok 1399 195: ok 1400 195: ok 1401 195: ok 1402 195: ok 1403 195: ok 1404 195: ok 1405 195: ok 1406 195: ok 1407 195: ok 1408 195: ok 1409 195: ok 1410 195: ok 1411 195: ok 1412 195: ok 1413 195: ok 1414 195: ok 1415 195: ok 1416 195: ok 1417 195: ok 1418 195: ok 1419 195: ok 1420 195: ok 1421 195: ok 1422 195: ok 1423 195: ok 1424 195: ok 1425 195: ok 1426 195: ok 1427 195: ok 1428 195: ok 1429 195: ok 1430 195: ok 1431 195: ok 1432 195: ok 1433 195: ok 1434 195: ok 1435 195: ok 1436 195: ok 1437 195: ok 1438 195: ok 1439 195: ok 1440 195: ok 1441 195: ok 1442 195: ok 1443 195: ok 1444 195: ok 1445 195: ok 1446 195: ok 1447 195: ok 1448 195: ok 1449 195: ok 1450 195: ok 1451 195: ok 1452 195: ok 1453 195: ok 1454 195: ok 1455 195: ok 1456 195: ok 1457 195: ok 1458 195: ok 1459 195: ok 1460 195: ok 1461 195: ok 1462 195: ok 1463 195: ok 1464 195: ok 1465 195: ok 1466 195: ok 1467 195: ok 1468 195: ok 1469 195: ok 1470 195: ok 1471 195: ok 1472 195: ok 1473 195: ok 1474 195: ok 1475 195: ok 1476 195: ok 1477 195: ok 1478 195: ok 1479 195: ok 1480 195: ok 1481 195: ok 1482 195: ok 1483 195: ok 1484 195: ok 1485 195: ok 1486 195: ok 1487 195: ok 1488 195: ok 1489 195: ok 1490 195: ok 1491 195: ok 1492 195: ok 1493 195: ok 1494 195: ok 1495 195: ok 1496 195: ok 1497 195: ok 1498 195: ok 1499 195: ok 1500 195: ok 1501 195: ok 1502 195: ok 1503 195: ok 1504 195: ok 1505 195: ok 1506 195: ok 1507 195: ok 1508 195: ok 1509 195: ok 1510 195: ok 1511 195: ok 1512 195: ok 1513 195: ok 1514 195: ok 1515 195: ok 1516 195: ok 1517 195: ok 1518 195: ok 1519 195: ok 1520 195: ok 1521 195: ok 1522 195: ok 1523 195: ok 1524 195: ok 1525 195: ok 1526 195: ok 1527 195: ok 1528 195: ok 1529 195: ok 1530 195: ok 1531 195: ok 1532 195: ok 1533 195: ok 1534 195: ok 1535 195: ok 1536 195: ok 1537 195: ok 1538 195: ok 1539 195: ok 1540 195: ok 1541 195: ok 1542 195: ok 1543 195: ok 1544 195: ok 1545 195: ok 1546 195: ok 1547 195: ok 1548 195: ok 1549 195: ok 1550 195: ok 1551 195: ok 1552 195: ok 1553 195: ok 1554 195: ok 1555 195: ok 1556 195: ok 1557 195: ok 1558 195: ok 1559 195: ok 1560 195: ok 1561 195: ok 1562 195: ok 1563 195: ok 1564 195: ok 1565 195: ok 1566 195: ok 1567 195: ok 1568 195: ok 1569 195: ok 1570 195: ok 1571 195: ok 1572 195: ok 1573 195: ok 1574 195: ok 1575 195: ok 1576 195: ok 1577 195: ok 1578 195: ok 1579 195: ok 1580 195: ok 1581 195: ok 1582 195: ok 1583 195: ok 1584 195: ok 1585 195: ok 1586 195: ok 1587 195: ok 1588 195: ok 1589 195: ok 1590 195: ok 1591 195: ok 1592 195: ok 1593 195: ok 1594 195: ok 1595 195: ok 1596 195: ok 1597 195: ok 1598 195: ok 1599 195: ok 1600 195: ok 1601 195: ok 1602 195: ok 1603 195: ok 1604 195: ok 1605 195: ok 1606 195: ok 1607 195: ok 1608 195: ok 1609 195: ok 1610 195: ok 1611 195: ok 1612 195: ok 1613 195: ok 1614 195: ok 1615 195: ok 1616 195: ok 1617 195: ok 1618 195: ok 1619 195: ok 1620 195: ok 1621 195: ok 1622 195: ok 1623 195: ok 1624 195: ok 1625 195: ok 1626 195: ok 1627 195: ok 1628 195: ok 1629 195: ok 1630 195: ok 1631 195: ok 1632 195: ok 1633 195: ok 1634 195: ok 1635 195: ok 1636 195: ok 1637 195: ok 1638 195: ok 1639 195: ok 1640 195: ok 1641 195: ok 1642 195: ok 1643 195: ok 1644 195: ok 1645 195: ok 1646 195: ok 1647 195: ok 1648 195: ok 1649 195: ok 1650 195: ok 1651 195: ok 1652 195: ok 1653 195: ok 1654 195: ok 1655 195: ok 1656 195: ok 1657 195: ok 1658 195: ok 1659 195: ok 1660 195: ok 1661 195: ok 1662 195: ok 1663 195: ok 1664 195: ok 1665 195: ok 1666 195: ok 1667 195: ok 1668 195: ok 1669 195: ok 1670 195: ok 1671 195: ok 1672 195: ok 1673 195: ok 1674 195: ok 1675 195: ok 1676 195: ok 1677 195: ok 1678 195: ok 1679 195: ok 1680 195: ok 1681 195: ok 1682 195: ok 1683 195: ok 1684 195: ok 1685 195: ok 1686 195: ok 1687 195: ok 1688 195: ok 1689 195: ok 1690 195: ok 1691 195: ok 1692 195: ok 1693 195: ok 1694 195: ok 1695 195: ok 1696 195: ok 1697 195: ok 1698 195: ok 1699 195: ok 1700 195: ok 1701 195: ok 1702 195: ok 1703 195: ok 1704 195: ok 1705 195: ok 1706 195: ok 1707 195: ok 1708 195: ok 1709 195: ok 1710 195: ok 1711 195: ok 1712 195: ok 1713 195: ok 1714 195: ok 1715 195: ok 1716 195: ok 1717 195: ok 1718 195: ok 1719 195: ok 1720 195: ok 1721 195: ok 1722 195: ok 1723 195: ok 1724 195: ok 1725 195: ok 1726 195: ok 1727 195: ok 1728 195: ok 1729 195: ok 1730 195: ok 1731 195: ok 1732 195: ok 1733 195: ok 1734 195: ok 1735 195: ok 1736 195: ok 1737 195: ok 1738 195: ok 1739 195: ok 1740 195: ok 1741 195: ok 1742 195: ok 1743 195: ok 1744 195: ok 1745 195: ok 1746 195: ok 1747 195: ok 1748 195: ok 1749 195: ok 1750 195: ok 1751 195: ok 1752 195: ok 1753 195: ok 1754 195: ok 1755 195: ok 1756 195: ok 1757 195: ok 1758 195: ok 1759 195: ok 1760 195: ok 1761 195: ok 1762 195: ok 1763 195: ok 1764 195: ok 1765 195: ok 1766 195: ok 1767 195: ok 1768 195: ok 1769 195: ok 1770 195: ok 1771 195: ok 1772 195: ok 1773 195: ok 1774 195: ok 1775 195: ok 1776 195: ok 1777 195: ok 1778 195: ok 1779 195: ok 1780 195: ok 1781 195: ok 1782 195: ok 1783 195: ok 1784 195: ok 1785 195: ok 1786 195: ok 1787 195: ok 1788 195: ok 1789 195: ok 1790 195: ok 1791 195: ok 1792 195: ok 1793 195: ok 1794 195: ok 1795 195: ok 1796 195: ok 1797 195: ok 1798 195: ok 1799 195: ok 1800 195: ok 1801 195: ok 1802 195: ok 1803 195: ok 1804 195: ok 1805 195: ok 1806 195: ok 1807 195: ok 1808 195: ok 1809 195: ok 1810 195: ok 1811 195: ok 1812 195: ok 1813 195: ok 1814 195: ok 1815 195: ok 1816 195: ok 1817 195: ok 1818 195: ok 1819 195: ok 1820 195: ok 1821 195: ok 1822 195: ok 1823 195: ok 1824 195: ok 1825 195: ok 1826 195: ok 1827 195: ok 1828 195: ok 1829 195: ok 1830 195: ok 1831 195: ok 1832 195: ok 1833 195: ok 1834 195: ok 1835 195: ok 1836 195: ok 1837 195: ok 1838 195: ok 1839 195: ok 1840 195: ok 1841 195: ok 1842 195: ok 1843 195: ok 1844 195: ok 1845 195: ok 1846 195: ok 1847 195: ok 1848 195: ok 1849 195: ok 1850 195: ok 1851 195: ok 1852 195: ok 1853 195: ok 1854 195: ok 1855 195: ok 1856 195: ok 1857 195: ok 1858 195: ok 1859 195: ok 1860 195: ok 1861 195: ok 1862 195: ok 1863 195: ok 1864 195: ok 1865 195: ok 1866 195: ok 1867 195: ok 1868 195: ok 1869 195: ok 1870 195: ok 1871 195: ok 1872 195: ok 1873 195: ok 1874 195: ok 1875 195: ok 1876 195: ok 1877 195: ok 1878 195: ok 1879 195: ok 1880 195: ok 1881 195: ok 1882 195: ok 1883 195: ok 1884 195: ok 1885 195: ok 1886 195: ok 1887 195: ok 1888 195: ok 1889 195: ok 1890 195: ok 1891 195: ok 1892 195: ok 1893 195: ok 1894 195: ok 1895 195: ok 1896 195: ok 1897 195: ok 1898 195: ok 1899 195: ok 1900 195: ok 1901 195: ok 1902 195: ok 1903 195: ok 1904 195: ok 1905 195: ok 1906 195: ok 1907 195: ok 1908 195: ok 1909 195: ok 1910 195: ok 1911 195: ok 1912 195: ok 1913 195: ok 1914 195: ok 1915 195: ok 1916 195: ok 1917 195: ok 1918 195: ok 1919 195: ok 1920 195: ok 1921 195: ok 1922 195: ok 1923 195: ok 1924 195: ok 1925 195: ok 1926 195: ok 1927 195: ok 1928 195: ok 1929 195: ok 1930 195: ok 1931 195: ok 1932 195: ok 1933 195: ok 1934 195: ok 1935 195: ok 1936 195: ok 1937 195: ok 1938 195: ok 1939 195: ok 1940 195: ok 1941 195: ok 1942 195: ok 1943 195: ok 1944 195: ok 1945 195: ok 1946 195: ok 1947 195: ok 1948 195: ok 1949 195: ok 1950 195: ok 1951 195: ok 1952 195: ok 1953 195: ok 1954 195: ok 1955 195: ok 1956 195: ok 1957 195: ok 1958 195: ok 1959 195: ok 1960 195: ok 1961 195: ok 1962 195: ok 1963 195: ok 1964 195: ok 1965 195: ok 1966 195: ok 1967 195: ok 1968 195: ok 1969 195: ok 1970 195: ok 1971 195: ok 1972 195: ok 1973 195: ok 1974 195: ok 1975 195: ok 1976 195: ok 1977 195: ok 1978 195: ok 1979 195: ok 1980 195: ok 1981 195: ok 1982 195: ok 1983 195: ok 1984 195: ok 1985 195: ok 1986 195: ok 1987 195: ok 1988 195: ok 1989 195: ok 1990 195: ok 1991 195: ok 1992 195: ok 1993 195: ok 1994 195: ok 1995 195: ok 1996 195: ok 1997 195: ok 1998 195: ok 1999 195: ok 2000 195: ok 2001 195: ok 2002 195: ok 2003 195: ok 2004 195: ok 2005 195: ok 2006 195: ok 2007 195: ok 2008 195: ok 2009 195: ok 2010 195: ok 2011 195: ok 2012 195: ok 2013 195: ok 2014 195: ok 2015 195: ok 2016 195: ok 2017 195: ok 2018 195: ok 2019 195: ok 2020 195: ok 2021 195: ok 2022 195: ok 2023 195: ok 2024 195: ok 2025 195: ok 2026 195: ok 2027 195: ok 2028 195: ok 2029 195: ok 2030 195: ok 2031 195: ok 2032 195: ok 2033 195: ok 2034 195: ok 2035 195: ok 2036 195: ok 2037 195: ok 2038 195: ok 2039 195: ok 2040 195: ok 2041 195: ok 2042 195: ok 2043 195: ok 2044 195: ok 2045 195: ok 2046 195: ok 2047 195: ok 2048 195: ok 2049 195: ok 2050 195: ok 2051 195: ok 2052 195: ok 2053 195: ok 2054 195: ok 2055 195: ok 2056 195: ok 2057 195: ok 2058 195: ok 2059 195: ok 2060 195: ok 2061 195: ok 2062 195: ok 2063 195: ok 2064 195: ok 2065 195: ok 2066 195: ok 2067 195: ok 2068 195: ok 2069 195: ok 2070 195: ok 2071 195: ok 2072 195: ok 2073 195: ok 2074 195: ok 2075 195: ok 2076 195: ok 2077 195: ok 2078 195: ok 2079 195: ok 2080 195: ok 2081 195: ok 2082 195: ok 2083 195: ok 2084 195: ok 2085 195: ok 2086 195: ok 2087 195: ok 2088 195: ok 2089 195: ok 2090 195: ok 2091 195: ok 2092 195: ok 2093 195: ok 2094 195: ok 2095 195: ok 2096 195: ok 2097 195: ok 2098 195: ok 2099 195: ok 2100 195: ok 2101 195: ok 2102 195: ok 2103 195: ok 2104 195: ok 2105 195: ok 2106 195: ok 2107 195: ok 2108 195: ok 2109 195: ok 2110 195: ok 2111 195: ok 2112 195: ok 2113 195: ok 2114 195: ok 2115 195: ok 2116 195: ok 2117 195: ok 2118 195: ok 2119 195: ok 2120 195: ok 2121 195: ok 2122 195: ok 2123 195: ok 2124 195: ok 2125 195: ok 2126 195: ok 2127 195: ok 2128 195: ok 2129 195: ok 2130 195: ok 2131 195: ok 2132 195: ok 2133 195: ok 2134 195: ok 2135 195: ok 2136 195: ok 2137 195: ok 2138 195: ok 2139 195: ok 2140 195: ok 2141 195: ok 2142 195: ok 2143 195: ok 2144 195: ok 2145 195: ok 2146 195: ok 2147 195: ok 2148 195: ok 2149 195: ok 2150 195: ok 2151 195: ok 2152 195: ok 2153 195: ok 2154 195: ok 2155 195: ok 2156 195: ok 2157 195: ok 2158 195: ok 2159 195: ok 2160 195: ok 2161 195: ok 2162 195: ok 2163 195: ok 2164 195: ok 2165 195: ok 2166 195: ok 2167 195: ok 2168 195: ok 2169 195: ok 2170 195: ok 2171 195: ok 2172 195: ok 2173 195: ok 2174 195: ok 2175 195: ok 2176 195: ok 2177 195: ok 2178 195: ok 2179 195: ok 2180 195: ok 2181 195: ok 2182 195: ok 2183 195: ok 2184 195: ok 2185 195: ok 2186 195: ok 2187 195: ok 2188 195: ok 2189 195: ok 2190 195: ok 2191 195: ok 2192 195: ok 2193 195: ok 2194 195: ok 2195 195: ok 2196 195: ok 2197 195: ok 2198 195: ok 2199 195: ok 2200 195: ok 2201 195: ok 2202 195: ok 2203 195: ok 2204 195: ok 2205 195: ok 2206 195: ok 2207 195: ok 2208 195: ok 2209 195: ok 2210 195: ok 2211 195: ok 2212 195: ok 2213 195: ok 2214 195: ok 2215 195: ok 2216 195: ok 2217 195: ok 2218 195: ok 2219 195: ok 2220 195: ok 2221 195: ok 2222 195: ok 2223 195: ok 2224 195: ok 2225 195: ok 2226 195: ok 2227 195: ok 2228 195: ok 2229 195: ok 2230 195: ok 2231 195: ok 2232 195: ok 2233 195: ok 2234 195: ok 2235 195: ok 2236 195: ok 2237 195: ok 2238 195: ok 2239 195: ok 2240 195: ok 2241 195: ok 2242 195: ok 2243 195: ok 2244 195: ok 2245 195: ok 2246 195: ok 2247 195: ok 2248 195: ok 2249 195: ok 2250 195: ok 2251 195: ok 2252 195: ok 2253 195: ok 2254 195: ok 2255 195: ok 2256 195: ok 2257 195: ok 2258 195: ok 2259 195: ok 2260 195: ok 2261 195: ok 2262 195: ok 2263 195: ok 2264 195: ok 2265 195: ok 2266 195: ok 2267 195: ok 2268 195: ok 2269 195: ok 2270 195: ok 2271 195: ok 2272 195: ok 2273 195: ok 2274 195: ok 2275 195: ok 2276 195: ok 2277 195: ok 2278 195: ok 2279 195: ok 2280 195: ok 2281 195: ok 2282 195: ok 2283 195: ok 2284 195: ok 2285 195: ok 2286 195: ok 2287 195: ok 2288 195: ok 2289 195: ok 2290 195: ok 2291 195: ok 2292 195: ok 2293 195: ok 2294 195: ok 2295 195: ok 2296 195: ok 2297 195: ok 2298 195: ok 2299 195: ok 2300 195: ok 2301 195: ok 2302 195: ok 2303 195: ok 2304 195: ok 2305 195: ok 2306 195: ok 2307 195: ok 2308 195: ok 2309 195: ok 2310 195: ok 2311 195: ok 2312 195: ok 2313 195: ok 2314 195: ok 2315 195: ok 2316 195: ok 2317 195: ok 2318 195: ok 2319 195: ok 2320 195: ok 2321 195: ok 2322 195: ok 2323 195: ok 2324 195: ok 2325 195: ok 2326 195: ok 2327 195: ok 2328 195: ok 2329 195: ok 2330 195: ok 2331 195: ok 2332 195: ok 2333 195: ok 2334 195: ok 2335 195: ok 2336 195: ok 2337 195: ok 2338 195: ok 2339 195: ok 2340 195: ok 2341 195: ok 2342 195: ok 2343 195: ok 2344 195: ok 2345 195: ok 2346 195: ok 2347 195: ok 2348 195: ok 2349 195: ok 2350 195: ok 2351 195: ok 2352 195: ok 2353 195: ok 2354 195: ok 2355 195: ok 2356 195: ok 2357 195: ok 2358 195: ok 2359 195: ok 2360 195: ok 2361 195: ok 2362 195: ok 2363 195: ok 2364 195: ok 2365 195: ok 2366 195: ok 2367 195: ok 2368 195: ok 2369 195: ok 2370 195: ok 2371 195: ok 2372 195: ok 2373 195: ok 2374 195: ok 2375 195: ok 2376 195: ok 2377 195: ok 2378 195: ok 2379 195: ok 2380 195: ok 2381 195: ok 2382 195: ok 2383 195: ok 2384 195: ok 2385 195: ok 2386 195: ok 2387 195: ok 2388 195: ok 2389 195: ok 2390 195: ok 2391 195: ok 2392 195: ok 2393 195: ok 2394 195: ok 2395 195: ok 2396 195: ok 2397 195: ok 2398 195: ok 2399 195: ok 2400 195: ok 2401 195: ok 2402 195: ok 2403 195: ok 2404 195: ok 2405 195: ok 2406 195: ok 2407 195: ok 2408 195: ok 2409 195: ok 2410 195: ok 2411 195: ok 2412 195: ok 2413 195: ok 2414 195: ok 2415 195: ok 2416 195: ok 2417 195: ok 2418 195: ok 2419 195: ok 2420 195: ok 2421 195: ok 2422 195: ok 2423 195: ok 2424 195: ok 2425 195: ok 2426 195: ok 2427 195: ok 2428 195: ok 2429 195: ok 2430 195: ok 2431 195: ok 2432 195: ok 2433 195: ok 2434 195: ok 2435 195: ok 2436 195: ok 2437 195: ok 2438 195: ok 2439 195: ok 2440 195: ok 2441 195: ok 2442 195: ok 2443 195: ok 2444 195: ok 2445 195: ok 2446 195: ok 2447 195: ok 2448 195: ok 2449 195: ok 2450 195: ok 2451 195: ok 2452 195: ok 2453 195: ok 2454 195: ok 2455 195: ok 2456 195: ok 2457 195: ok 2458 195: ok 2459 195: ok 2460 195: ok 2461 195: ok 2462 195: ok 2463 195: ok 2464 195: ok 2465 195: ok 2466 195: ok 2467 195: ok 2468 195: ok 2469 195: ok 2470 195: ok 2471 195: ok 2472 195: ok 2473 195: ok 2474 195: ok 2475 195: ok 2476 195: ok 2477 195: ok 2478 195: ok 2479 195: ok 2480 195: ok 2481 195: ok 2482 195: ok 2483 195: ok 2484 195: ok 2485 195: ok 2486 195: ok 2487 195: ok 2488 195: ok 2489 195: ok 2490 195: ok 2491 195: ok 2492 195: ok 2493 195: ok 2494 195: ok 2495 195: ok 2496 195: ok 2497 195: ok 2498 195: ok 2499 195: ok 2500 195: ok 2501 195: ok 2502 195: ok 2503 195: ok 2504 195: ok 2505 195: ok 2506 195: ok 2507 195: ok 2508 195: ok 2509 195: ok 2510 195: ok 2511 195: ok 2512 195: ok 2513 195: ok 2514 195: ok 2515 195: ok 2516 195: ok 2517 195: ok 2518 195: ok 2519 195: ok 2520 195: ok 2521 195: ok 2522 195: ok 2523 195: ok 2524 195: ok 2525 195: ok 2526 195: ok 2527 195: ok 2528 195: ok 2529 195: ok 2530 195: ok 2531 195: ok 2532 195: ok 2533 195: ok 2534 195: ok 2535 195: ok 2536 195: ok 2537 195: ok 2538 195: ok 2539 195: ok 2540 195: ok 2541 195: ok 2542 195: ok 2543 195: ok 2544 195: ok 2545 195: ok 2546 195: ok 2547 195: ok 2548 195: ok 2549 195: ok 2550 195: ok 2551 195: ok 2552 195: ok 2553 195: ok 2554 195: ok 2555 195: ok 2556 195: ok 2557 195: ok 2558 195: ok 2559 195: ok 2560 195: ok 2561 195: ok 2562 195: ok 2563 195: ok 2564 195: ok 2565 195: ok 2566 195: ok 2567 195: ok 2568 195: ok 2569 195: ok 2570 195: ok 2571 195: ok 2572 195: ok 2573 195: ok 2574 195: ok 2575 195: ok 2576 195: ok 2577 195: ok 2578 195: ok 2579 195: ok 2580 195: ok 2581 195: ok 2582 195: ok 2583 195: ok 2584 195: ok 2585 195: ok 2586 195: ok 2587 195: ok 2588 195: ok 2589 195: ok 2590 195: ok 2591 195: ok 2592 195: ok 2593 195: ok 2594 195: ok 2595 195: ok 2596 195: ok 2597 195: ok 2598 195: ok 2599 195: ok 2600 195: ok 2601 195: ok 2602 195: ok 2603 195: ok 2604 195: ok 2605 195: ok 2606 195: ok 2607 195: ok 2608 195: ok 2609 195: ok 2610 195: ok 2611 195: ok 2612 195: ok 2613 195: ok 2614 195: ok 2615 195: ok 2616 195: ok 2617 195: ok 2618 195: ok 2619 195: ok 2620 195: ok 2621 195: ok 2622 195: ok 2623 195: ok 2624 195: ok 2625 195: ok 2626 195: ok 2627 195: ok 2628 195: ok 2629 195: ok 2630 195: ok 2631 195: ok 2632 195: ok 2633 195: ok 2634 195: ok 2635 195: ok 2636 195: ok 2637 195: ok 2638 195: ok 2639 195: ok 2640 195: ok 2641 195: ok 2642 195: ok 2643 195: ok 2644 195: ok 2645 195: ok 2646 195: ok 2647 195: ok 2648 195: ok 2649 195: ok 2650 195: ok 2651 195: ok 2652 195: ok 2653 195: ok 2654 195: ok 2655 195: ok 2656 195: ok 2657 195: ok 2658 195: ok 2659 195: ok 2660 195: ok 2661 195: ok 2662 195: ok 2663 195: ok 2664 195: ok 2665 195: ok 2666 195: ok 2667 195: ok 2668 195: ok 2669 195: ok 2670 195: ok 2671 195: ok 2672 195: ok 2673 195: ok 2674 195: ok 2675 195: ok 2676 195: ok 2677 195: ok 2678 195: ok 2679 195: ok 2680 195: ok 2681 195: ok 2682 195: ok 2683 195: ok 2684 195: ok 2685 195: ok 2686 195: ok 2687 195: ok 2688 195: ok 2689 195: ok 2690 195: ok 2691 195: ok 2692 195: ok 2693 195: ok 2694 195: ok 2695 195: ok 2696 195: ok 2697 195: ok 2698 173: ok 334 # number of heavy atoms match 173: ok 335 # number of heavy atoms match 173: ok 336 # number of heavy atoms match 173: ok 337 # number of heavy atoms match 173: ok 338 # number of heavy atoms match 173: ok 339 # number of heavy atoms match 173: ok 340 # number of heavy atoms match 173: ok 341 # number of heavy atoms match 173: ok 342 # number of heavy atoms match 173: ok 343 # number of heavy atoms match 173: ok 344 # number of heavy atoms match 173: ok 345 # number of heavy atoms match 173: ok 346 # number of heavy atoms match 173: ok 347 # number of heavy atoms match 173: ok 348 # number of heavy atoms match 173: ok 349 # number of heavy atoms match 173: ok 350 # number of heavy atoms match 173: ok 351 # number of heavy atoms match 173: ok 352 # number of heavy atoms match 173: ok 353 # number of heavy atoms match 173: ok 354 # number of heavy atoms match 173: ok 355 # number of heavy atoms match 173: ok 356 # number of heavy atoms match 173: ok 357 # number of heavy atoms match 173: ok 358 # number of heavy atoms match 173: ok 359 # number of heavy atoms match 173: ok 360 # number of heavy atoms match 173: ok 361 # number of heavy atoms match 173: ok 362 # number of heavy atoms match 173: ok 363 # number of heavy atoms match 173: ok 364 # number of heavy atoms match 173: ok 365 # number of heavy atoms match 173: ok 366 # number of heavy atoms match 173: ok 367 # number of heavy atoms match 173: ok 368 # number of heavy atoms match 173: ok 369 # number of heavy atoms match 173: ok 370 # number of heavy atoms match 173: ok 371 # number of heavy atoms match 173: ok 372 # number of heavy atoms match 173: ok 373 # number of heavy atoms match 173: ok 374 # number of heavy atoms match 173: ok 375 # number of heavy atoms match 173: ok 376 # number of heavy atoms match 173: ok 377 # number of heavy atoms match 173: ok 378 # number of heavy atoms match 173: ok 379 # number of heavy atoms match 173: ok 380 # number of heavy atoms match 173: ok 381 # number of heavy atoms match 173: ok 382 # number of heavy atoms match 173: ok 383 # number of heavy atoms match 173: ok 384 # number of heavy atoms match 173: ok 385 # number of heavy atoms match 173: ok 386 # number of heavy atoms match 173: ok 387 # number of heavy atoms match 173: ok 388 # number of heavy atoms match 173: ok 389 # number of heavy atoms match 173: ok 390 # number of heavy atoms match 173: ok 391 # number of heavy atoms match 173: ok 392 # number of heavy atoms match 173: ok 393 # number of heavy atoms match 173: ok 394 # number of heavy atoms match 173: ok 395 # number of heavy atoms match 173: ok 396 # number of heavy atoms match 173: ok 397 # number of heavy atoms match 173: ok 398 # number of heavy atoms match 173: ok 399 # number of heavy atoms match 173: ok 400 # number of heavy atoms match 173: ok 401 # number of heavy atoms match 173: ok 402 # number of heavy atoms match 173: ok 403 # number of heavy atoms match 173: ok 404 # number of heavy atoms match 173: ok 405 # number of heavy atoms match 173: ok 406 # number of heavy atoms match 173: ok 407 # number of heavy atoms match 173: ok 408 # number of heavy atoms match 173: ok 409 # number of heavy atoms match 173: ok 410 # number of heavy atoms match 173: ok 411 # number of heavy atoms match 173: ok 412 # number of heavy atoms match 173: ok 413 # number of heavy atoms match 173: ok 414 # number of heavy atoms match 173: ok 415 # number of heavy atoms match 173: ok 416 # number of heavy atoms match 173: ok 417 # number of heavy atoms match 173: ok 418 # number of heavy atoms match 173: ok 419 # number of heavy atoms match 173: ok 420 # number of heavy atoms match 173: ok 421 # number of heavy atoms match 173: ok 422 # number of heavy atoms match 173: ok 423 # number of heavy atoms match 173: ok 424 # number of heavy atoms match 173: ok 425 # number of heavy atoms match 173: ok 426 # number of heavy atoms match 173: ok 427 # number of heavy atoms match 173: ok 428 # number of heavy atoms match 173: ok 429 # number of heavy atoms match 173: ok 430 # number of heavy atoms match 173: ok 431 # number of heavy atoms match 173: ok 432 # number of heavy atoms match 173: ok 433 # number of heavy atoms match 173: ok 434 # number of heavy atoms match 173: ok 435 # number of heavy atoms match 173: ok 436 # number of heavy atoms match 173: ok 437 # number of heavy atoms match 173: ok 438 # number of heavy atoms match 173: ok 439 # number of heavy atoms match 173: ok 440 # number of heavy atoms match 173: ok 441 # number of heavy atoms match 173: ok 442 # number of heavy atoms match 173: ok 443 # number of heavy atoms match 173: ok 444 # number of heavy atoms match 195: ok 2699 195: ok 2700 195: ok 2701 195: ok 2702 195: ok 2703 195: ok 2704 195: ok 2705 195: ok 2706 195: ok 2707 195: ok 2708 195: ok 2709 195: ok 2710 195: ok 2711 195: ok 2712 195: ok 2713 195: ok 2714 195: ok 2715 195: ok 2716 195: ok 2717 195: ok 2718 195: ok 2719 195: ok 2720 195: ok 2721 195: ok 2722 195: ok 2723 195: ok 2724 195: ok 2725 195: ok 2726 195: ok 2727 195: ok 2728 195: ok 2729 195: ok 2730 195: ok 2731 195: ok 2732 195: ok 2733 195: ok 2734 195: ok 2735 195: ok 2736 195: ok 2737 195: ok 2738 195: ok 2739 195: ok 2740 195: ok 2741 195: ok 2742 195: ok 2743 195: ok 2744 195: ok 2745 195: ok 2746 195: ok 2747 195: ok 2748 195: ok 2749 195: ok 2750 195: ok 2751 195: ok 2752 195: ok 2753 195: ok 2754 195: ok 2755 195: ok 2756 195: ok 2757 195: ok 2758 195: ok 2759 195: ok 2760 195: ok 2761 195: ok 2762 195: ok 2763 195: ok 2764 195: ok 2765 195: ok 2766 195: ok 2767 195: ok 2768 195: ok 2769 195: ok 2770 195: ok 2771 195: ok 2772 195: ok 2773 195: ok 2774 195: ok 2775 195: ok 2776 195: ok 2777 195: ok 2778 195: ok 2779 195: ok 2780 195: ok 2781 195: ok 2782 195: ok 2783 195: ok 2784 195: ok 2785 195: ok 2786 195: ok 2787 195: ok 2788 195: ok 2789 195: ok 2790 195: ok 2791 195: ok 2792 195: ok 2793 195: ok 2794 195: ok 2795 195: ok 2796 195: ok 2797 195: ok 2798 195: ok 2799 195: ok 2800 195: ok 2801 195: ok 2802 195: ok 2803 195: ok 2804 195: ok 2805 195: ok 2806 195: ok 2807 195: ok 2808 195: ok 2809 195: ok 2810 195: ok 2811 195: ok 2812 195: ok 2813 195: ok 2814 195: ok 2815 195: ok 2816 195: ok 2817 195: ok 2818 195: ok 2819 195: ok 2820 195: ok 2821 195: ok 2822 195: ok 2823 195: ok 2824 195: ok 2825 195: ok 2826 195: ok 2827 195: ok 2828 195: ok 2829 195: ok 2830 195: ok 2831 195: ok 2832 195: ok 2833 195: ok 2834 195: ok 2835 195: ok 2836 195: ok 2837 195: ok 2838 195: ok 2839 195: ok 2840 195: ok 2841 195: ok 2842 195: ok 2843 195: ok 2844 195: ok 2845 195: ok 2846 195: ok 2847 195: ok 2848 195: ok 2849 195: ok 2850 195: ok 2851 195: ok 2852 195: ok 2853 195: ok 2854 195: ok 2855 195: ok 2856 195: ok 2857 195: ok 2858 195: ok 2859 195: ok 2860 195: ok 2861 195: ok 2862 195: ok 2863 195: ok 2864 195: ok 2865 195: ok 2866 195: ok 2867 195: ok 2868 195: ok 2869 195: ok 2870 195: ok 2871 195: ok 2872 195: ok 2873 195: ok 2874 195: ok 2875 195: ok 2876 195: ok 2877 195: ok 2878 195: ok 2879 195: ok 2880 195: ok 2881 195: ok 2882 195: ok 2883 195: ok 2884 195: ok 2885 195: ok 2886 195: ok 2887 195: ok 2888 195: ok 2889 195: ok 2890 195: ok 2891 195: ok 2892 195: ok 2893 195: ok 2894 195: ok 2895 195: ok 2896 195: ok 2897 195: ok 2898 195: ok 2899 195: ok 2900 195: ok 2901 195: ok 2902 195: ok 2903 195: ok 2904 195: ok 2905 195: ok 2906 195: ok 2907 195: ok 2908 195: ok 2909 195: ok 2910 195: ok 2911 195: ok 2912 195: ok 2913 195: ok 2914 195: ok 2915 195: ok 2916 195: ok 2917 195: ok 2918 195: ok 2919 195: ok 2920 195: ok 2921 195: ok 2922 195: ok 2923 195: ok 2924 195: ok 2925 195: ok 2926 195: ok 2927 195: ok 2928 195: ok 2929 195: ok 2930 195: ok 2931 195: ok 2932 195: ok 2933 195: ok 2934 195: ok 2935 195: ok 2936 195: ok 2937 195: ok 2938 195: ok 2939 195: ok 2940 195: ok 2941 195: ok 2942 195: ok 2943 195: ok 2944 195: ok 2945 195: ok 2946 195: ok 2947 195: ok 2948 195: ok 2949 195: ok 2950 195: ok 2951 195: ok 2952 195: ok 2953 195: ok 2954 195: ok 2955 195: ok 2956 195: ok 2957 195: ok 2958 195: ok 2959 195: ok 2960 195: ok 2961 195: ok 2962 195: ok 2963 195: ok 2964 195: ok 2965 195: ok 2966 195: ok 2967 195: ok 2968 195: ok 2969 195: ok 2970 195: ok 2971 195: ok 2972 195: ok 2973 195: ok 2974 195: ok 2975 195: ok 2976 195: ok 2977 195: ok 2978 195: ok 2979 195: ok 2980 195: ok 2981 195: ok 2982 195: ok 2983 195: ok 2984 195: ok 2985 195: ok 2986 195: ok 2987 195: ok 2988 195: ok 2989 195: ok 2990 195: ok 2991 195: ok 2992 195: ok 2993 195: ok 2994 195: ok 2995 195: ok 2996 195: ok 2997 195: ok 2998 195: ok 2999 195: ok 3000 195: ok 3001 195: ok 3002 195: ok 3003 195: ok 3004 195: ok 3005 195: ok 3006 195: ok 3007 195: ok 3008 195: ok 3009 195: ok 3010 195: ok 3011 195: ok 3012 195: ok 3013 195: ok 3014 195: ok 3015 195: ok 3016 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195: ok 3248 195: ok 3249 195: ok 3250 195: ok 3251 195: ok 3252 195: ok 3253 195: ok 3254 195: ok 3255 195: ok 3256 195: ok 3257 195: ok 3258 195: ok 3259 195: ok 3260 195: ok 3261 195: ok 3262 195: ok 3263 195: ok 3264 195: ok 3265 195: ok 3266 195: ok 3267 195: ok 3268 195: ok 3269 195: ok 3270 195: ok 3271 195: ok 3272 195: ok 3273 195: ok 3274 195: ok 3275 195: ok 3276 195: ok 3277 195: ok 3278 195: ok 3279 195: ok 3280 195: ok 3281 195: ok 3282 195: ok 3283 195: ok 3284 195: ok 3285 195: ok 3286 195: ok 3287 195: ok 3288 195: ok 3289 195: ok 3290 195: ok 3291 195: ok 3292 195: ok 3293 195: ok 3294 195: ok 3295 195: ok 3296 195: ok 3297 195: ok 3298 195: ok 3299 195: ok 3300 195: ok 3301 195: ok 3302 195: ok 3303 195: ok 3304 195: ok 3305 195: ok 3306 195: ok 3307 195: ok 3308 195: ok 3309 195: ok 3310 195: ok 3311 195: ok 3312 195: ok 3313 195: ok 3314 195: ok 3315 195: ok 3316 195: ok 3317 195: ok 3318 195: ok 3319 195: ok 3320 195: ok 3321 195: ok 3322 195: ok 3323 195: ok 3324 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195: ok 3633 195: ok 3634 195: ok 3635 195: ok 3636 195: ok 3637 195: ok 3638 195: ok 3639 195: ok 3640 195: ok 3641 195: ok 3642 195: ok 3643 195: ok 3644 195: ok 3645 195: ok 3646 195: ok 3647 195: ok 3648 195: ok 3649 195: ok 3650 195: ok 3651 195: ok 3652 195: ok 3653 195: ok 3654 195: ok 3655 195: ok 3656 195: ok 3657 195: ok 3658 195: ok 3659 195: ok 3660 195: ok 3661 195: ok 3662 195: ok 3663 195: ok 3664 195: ok 3665 195: ok 3666 195: ok 3667 195: ok 3668 195: ok 3669 195: ok 3670 195: ok 3671 195: ok 3672 195: ok 3673 195: ok 3674 195: ok 3675 195: ok 3676 195: ok 3677 195: ok 3678 195: ok 3679 195: ok 3680 195: ok 3681 195: ok 3682 195: ok 3683 195: ok 3684 195: ok 3685 195: ok 3686 195: ok 3687 195: ok 3688 195: ok 3689 195: ok 3690 195: ok 3691 195: ok 3692 195: ok 3693 195: ok 3694 195: ok 3695 195: ok 3696 195: ok 3697 195: ok 3698 195: ok 3699 195: ok 3700 195: ok 3701 195: ok 3702 195: ok 3703 195: ok 3704 195: ok 3705 195: ok 3706 195: ok 3707 195: ok 3708 195: ok 3709 195: ok 3710 195: ok 3711 195: ok 3712 195: ok 3713 195: ok 3714 195: ok 3715 195: ok 3716 195: ok 3717 195: ok 3718 195: ok 3719 195: ok 3720 195: ok 3721 195: ok 3722 195: ok 3723 195: ok 3724 195: ok 3725 195: ok 3726 195: ok 3727 195: ok 3728 195: ok 3729 195: ok 3730 195: ok 3731 195: ok 3732 195: ok 3733 195: ok 3734 195: ok 3735 195: ok 3736 195: ok 3737 195: ok 3738 195: ok 3739 195: ok 3740 195: ok 3741 195: ok 3742 195: ok 3743 195: ok 3744 195: ok 3745 195: ok 3746 195: ok 3747 195: ok 3748 195: ok 3749 195: ok 3750 195: ok 3751 195: ok 3752 195: ok 3753 195: ok 3754 195: ok 3755 195: ok 3756 195: ok 3757 195: ok 3758 195: ok 3759 195: ok 3760 195: ok 3761 195: ok 3762 195: ok 3763 195: ok 3764 195: ok 3765 195: ok 3766 195: ok 3767 195: ok 3768 195: ok 3769 195: ok 3770 195: ok 3771 195: ok 3772 195: ok 3773 195: ok 3774 195: ok 3775 195: ok 3776 195: ok 3777 195: ok 3778 195: ok 3779 195: ok 3780 195: ok 3781 195: ok 3782 195: ok 3783 195: ok 3784 195: ok 3785 195: ok 3786 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195: ok 3864 195: ok 3865 195: ok 3866 195: ok 3867 195: ok 3868 195: ok 3869 195: ok 3870 195: ok 3871 195: ok 3872 195: ok 3873 195: ok 3874 195: ok 3875 195: ok 3876 195: ok 3877 195: ok 3878 195: ok 3879 195: ok 3880 195: ok 3881 195: ok 3882 195: ok 3883 195: ok 3884 195: ok 3885 195: ok 3886 195: ok 3887 195: ok 3888 195: ok 3889 195: ok 3890 195: ok 3891 195: ok 3892 195: ok 3893 195: ok 3894 195: ok 3895 195: ok 3896 195: ok 3897 195: ok 3898 195: ok 3899 195: ok 3900 195: ok 3901 195: ok 3902 195: ok 3903 195: ok 3904 195: ok 3905 195: ok 3906 195: ok 3907 195: ok 3908 195: ok 3909 195: ok 3910 195: ok 3911 195: ok 3912 195: ok 3913 195: ok 3914 195: ok 3915 195: ok 3916 195: ok 3917 195: ok 3918 195: ok 3919 195: ok 3920 195: ok 3921 195: ok 3922 195: ok 3923 195: ok 3924 195: ok 3925 195: ok 3926 195: ok 3927 195: ok 3928 195: ok 3929 195: ok 3930 195: ok 3931 195: ok 3932 195: ok 3933 195: ok 3934 195: ok 3935 195: ok 3936 195: ok 3937 195: ok 3938 195: ok 3939 195: ok 3940 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195: ok 4018 195: ok 4019 195: ok 4020 195: ok 4021 195: ok 4022 195: ok 4023 195: ok 4024 195: ok 4025 195: ok 4026 195: ok 4027 195: ok 4028 195: ok 4029 195: ok 4030 195: ok 4031 195: ok 4032 195: ok 4033 195: ok 4034 195: ok 4035 195: ok 4036 195: ok 4037 195: ok 4038 195: ok 4039 195: ok 4040 195: ok 4041 195: ok 4042 195: ok 4043 195: ok 4044 195: ok 4045 195: ok 4046 195: ok 4047 195: ok 4048 195: ok 4049 195: ok 4050 195: ok 4051 195: ok 4052 195: ok 4053 195: ok 4054 195: ok 4055 195: ok 4056 195: ok 4057 195: ok 4058 195: ok 4059 195: ok 4060 195: ok 4061 195: ok 4062 195: ok 4063 195: ok 4064 195: ok 4065 195: ok 4066 195: ok 4067 195: ok 4068 195: ok 4069 195: ok 4070 195: ok 4071 195: ok 4072 195: ok 4073 195: ok 4074 195: ok 4075 195: ok 4076 195: ok 4077 195: ok 4078 195: ok 4079 195: ok 4080 195: ok 4081 195: ok 4082 195: ok 4083 195: ok 4084 195: ok 4085 195: ok 4086 195: ok 4087 195: ok 4088 195: ok 4089 195: ok 4090 195: ok 4091 195: ok 4092 195: ok 4093 195: ok 4094 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ok 10093 195: ok 10094 195: ok 10095 195: ok 10096 195: ok 10097 195: ok 10098 195: ok 10099 195: ok 10100 195: ok 10101 195: ok 10102 195: ok 10103 195: ok 10104 195: ok 10105 195: ok 10106 195: ok 10107 195: ok 10108 195: ok 10109 195: ok 10110 195: ok 10111 195: ok 10112 195: ok 10113 195: ok 10114 195: ok 10115 195: ok 10116 195: ok 10117 195: ok 10118 195: ok 10119 195: ok 10120 195: ok 10121 195: ok 10122 195: ok 10123 195: ok 10124 195: ok 10125 195: ok 10126 195: ok 10127 195: ok 10128 195: ok 10129 195: ok 10130 195: ok 10131 195: ok 10132 195: ok 10133 195: ok 10134 195: ok 10135 195: ok 10136 195: ok 10137 195: ok 10138 195: ok 10139 195: ok 10140 195: ok 10141 195: ok 10142 195: ok 10143 195: ok 10144 195: ok 10145 195: ok 10146 195: ok 10147 195: ok 10148 195: ok 10149 195: ok 10150 195: ok 10151 195: ok 10152 195: ok 10153 195: ok 10154 195: ok 10155 195: ok 10156 195: ok 10157 195: ok 10158 195: ok 10159 195: ok 10160 195: ok 10161 195: ok 10162 195: ok 10163 195: ok 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195: ok 10236 195: ok 10237 195: ok 10238 195: ok 10239 195: ok 10240 195: ok 10241 195: ok 10242 195: ok 10243 195: ok 10244 195: ok 10245 195: ok 10246 195: ok 10247 195: ok 10248 195: ok 10249 195: ok 10250 195: ok 10251 195: ok 10252 195: ok 10253 195: ok 10254 195: ok 10255 195: ok 10256 195: ok 10257 195: ok 10258 195: ok 10259 195: ok 10260 195: ok 10261 195: ok 10262 195: ok 10263 195: ok 10264 195: ok 10265 195: ok 10266 195: ok 10267 195: ok 10268 195: ok 10269 195: ok 10270 195: ok 10271 195: ok 10272 195: ok 10273 195: ok 10274 195: ok 10275 195: ok 10276 195: ok 10277 195: ok 10278 195: ok 10279 195: ok 10280 195: ok 10281 195: ok 10282 195: ok 10283 195: ok 10284 195: ok 10285 195: ok 10286 195: ok 10287 195: ok 10288 195: ok 10289 195: ok 10290 195: ok 10291 195: ok 10292 195: ok 10293 195: ok 10294 195: ok 10295 195: ok 10296 195: ok 10297 195: ok 10298 195: ok 10299 195: ok 10300 195: ok 10301 195: ok 10302 195: ok 10303 195: ok 10304 195: ok 10305 195: ok 10306 195: ok 10307 195: ok 10308 195: ok 10309 195: ok 10310 195: ok 10311 195: ok 10312 195: ok 10313 195: ok 10314 195: ok 10315 195: ok 10316 195: ok 10317 195: ok 10318 195: ok 10319 195: ok 10320 195: ok 10321 195: ok 10322 195: ok 10323 195: ok 10324 195: ok 10325 195: ok 10326 195: ok 10327 195: ok 10328 195: ok 10329 195: ok 10330 195: ok 10331 195: ok 10332 195: ok 10333 195: ok 10334 195: ok 10335 195: ok 10336 195: ok 10337 195: ok 10338 195: ok 10339 195: ok 10340 195: ok 10341 195: ok 10342 195: ok 10343 195: ok 10344 195: ok 10345 195: ok 10346 195: ok 10347 195: ok 10348 195: ok 10349 195: ok 10350 195: ok 10351 195: ok 10352 195: ok 10353 195: ok 10354 195: ok 10355 195: ok 10356 195: ok 10357 195: ok 10358 195: ok 10359 195: ok 10360 195: ok 10361 195: ok 10362 195: ok 10363 195: ok 10364 195: ok 10365 195: ok 10366 195: ok 10367 195: ok 10368 195: ok 10369 195: ok 10370 195: ok 10371 195: ok 10372 195: ok 10373 195: ok 10374 195: ok 10375 195: ok 10376 195: ok 10377 195: ok 10378 195: ok 10379 195: ok 10380 195: ok 10381 195: ok 10382 195: ok 10383 195: ok 10384 195: ok 10385 195: ok 10386 195: ok 10387 195: ok 10388 195: ok 10389 195: ok 10390 195: ok 10391 195: ok 10392 195: ok 10393 195: ok 10394 195: ok 10395 195: ok 10396 195: ok 10397 195: ok 10398 195: ok 10399 195: ok 10400 195: ok 10401 195: ok 10402 195: ok 10403 195: ok 10404 195: ok 10405 195: ok 10406 195: ok 10407 195: ok 10408 195: ok 10409 195: ok 10410 195: ok 10411 195: ok 10412 195: ok 10413 195: ok 10414 195: ok 10415 195: ok 10416 195: ok 10417 195: ok 10418 195: ok 10419 195: ok 10420 195: ok 10421 195: ok 10422 195: ok 10423 195: ok 10424 195: ok 10425 195: ok 10426 195: ok 10427 195: ok 10428 195: ok 10429 195: ok 10430 195: ok 10431 195: ok 10432 195: ok 10433 195: ok 10434 195: ok 10435 195: ok 10436 195: ok 10437 195: ok 10438 195: ok 10439 195: ok 10440 195: ok 10441 195: ok 10442 195: ok 10443 195: ok 10444 195: ok 10445 195: ok 10446 195: ok 10447 195: ok 10448 195: ok 10449 195: ok 10450 195: ok 10451 195: ok 10452 195: ok 10453 195: ok 10454 195: ok 10455 195: ok 10456 195: ok 10457 195: ok 10458 195: ok 10459 195: ok 10460 195: ok 10461 195: ok 10462 195: ok 10463 195: ok 10464 195: ok 10465 195: ok 10466 195: ok 10467 195: ok 10468 195: ok 10469 195: ok 10470 195: ok 10471 195: ok 10472 195: ok 10473 195: ok 10474 195: ok 10475 195: ok 10476 195: ok 10477 195: ok 10478 195: ok 10479 195: ok 10480 195: ok 10481 195: ok 10482 195: ok 10483 195: ok 10484 195: ok 10485 195: ok 10486 195: ok 10487 195: ok 10488 195: ok 10489 195: ok 10490 195: ok 10491 195: ok 10492 195: ok 10493 195: ok 10494 195: ok 10495 195: ok 10496 195: ok 10497 195: ok 10498 195: ok 10499 195: ok 10500 195: ok 10501 195: ok 10502 195: ok 10503 195: ok 10504 195: ok 10505 195: ok 10506 195: ok 10507 195: ok 10508 195: ok 10509 195: ok 10510 195: ok 10511 195: ok 10512 195: ok 10513 195: ok 10514 195: ok 10515 195: ok 10516 195: ok 10517 195: ok 10518 195: ok 10519 195: ok 10520 195: ok 10521 195: ok 10522 195: ok 10523 195: ok 10524 195: ok 10525 195: ok 10526 195: ok 10527 195: ok 10528 195: ok 10529 195: ok 10530 195: ok 10531 195: ok 10532 195: ok 10533 195: ok 10534 195: ok 10535 195: ok 10536 195: ok 10537 195: ok 10538 195: ok 10539 195: ok 10540 195: ok 10541 195: ok 10542 195: ok 10543 195: ok 10544 195: ok 10545 195: ok 10546 195: ok 10547 195: ok 10548 195: ok 10549 195: ok 10550 195: ok 10551 195: ok 10552 195: ok 10553 195: ok 10554 195: ok 10555 195: ok 10556 195: ok 10557 195: ok 10558 195: ok 10559 195: ok 10560 195: ok 10561 195: ok 10562 195: ok 10563 195: ok 10564 195: ok 10565 195: ok 10566 195: ok 10567 195: ok 10568 195: ok 10569 195: ok 10570 195: ok 10571 195: ok 10572 195: ok 10573 195: ok 10574 195: ok 10575 195: ok 10576 195: ok 10577 195: ok 10578 195: ok 10579 195: ok 10580 195: ok 10581 195: ok 10582 195: ok 10583 195: ok 10584 195: ok 10585 195: ok 10586 195: ok 10587 195: ok 10588 195: ok 10589 195: ok 10590 195: ok 10591 195: ok 10592 195: ok 10593 195: ok 10594 195: ok 10595 195: ok 10596 195: ok 10597 195: ok 10598 195: ok 10599 195: ok 10600 195: ok 10601 195: ok 10602 195: ok 10603 195: ok 10604 195: ok 10605 195: ok 10606 195: ok 10607 195: ok 10608 195: ok 10609 195: ok 10610 195: ok 10611 195: ok 10612 195: ok 10613 195: ok 10614 195: ok 10615 195: ok 10616 195: ok 10617 195: ok 10618 195: ok 10619 195: ok 10620 195: ok 10621 195: ok 10622 195: ok 10623 195: ok 10624 195: ok 10625 195: ok 10626 195: ok 10627 195: ok 10628 195: ok 10629 195: ok 10630 195: ok 10631 195: ok 10632 195: ok 10633 195: ok 10634 195: ok 10635 195: ok 10636 195: ok 10637 195: ok 10638 195: ok 10639 195: ok 10640 195: ok 10641 195: ok 10642 195: ok 10643 195: ok 10644 195: ok 10645 195: ok 10646 195: ok 10647 195: ok 10648 195: ok 10649 195: ok 10650 195: ok 10651 195: ok 10652 195: ok 10653 195: ok 10654 195: ok 10655 195: ok 10656 195: ok 10657 195: ok 10658 195: ok 10659 195: ok 10660 195: ok 10661 195: ok 10662 195: ok 10663 195: ok 10664 195: ok 10665 195: ok 10666 195: ok 10667 195: ok 10668 195: ok 10669 195: ok 10670 195: ok 10671 195: ok 10672 195: ok 10673 195: ok 10674 195: ok 10675 195: ok 10676 195: ok 10677 195: ok 10678 195: ok 10679 195: ok 10680 195: ok 10681 195: ok 10682 195: ok 10683 195: ok 10684 195: ok 10685 195: ok 10686 195: ok 10687 195: ok 10688 195: ok 10689 195: ok 10690 195: ok 10691 195: ok 10692 195: ok 10693 195: ok 10694 195: ok 10695 195: ok 10696 195: ok 10697 195: ok 10698 195: ok 10699 195: ok 10700 195: ok 10701 195: ok 10702 195: ok 10703 195: ok 10704 195: ok 10705 195: ok 10706 195: ok 10707 195: ok 10708 195: ok 10709 195: ok 10710 195: ok 10711 195: ok 10712 195: ok 10713 195: ok 10714 195: ok 10715 195: ok 10716 195: ok 10717 195: ok 10718 195: ok 10719 195: ok 10720 195: ok 10721 195: ok 10722 195: ok 10723 195: ok 10724 195: ok 10725 195: ok 10726 195: ok 10727 195: ok 10728 195: ok 10729 195: ok 10730 195: ok 10731 195: ok 10732 195: ok 10733 195: ok 10734 195: ok 10735 195: ok 10736 195: ok 10737 195: ok 10738 195: ok 10739 195: ok 10740 195: ok 10741 195: ok 10742 195: ok 10743 195: ok 10744 195: ok 10745 195: ok 10746 195: ok 10747 195: ok 10748 195: ok 10749 195: ok 10750 195: ok 10751 195: ok 10752 195: ok 10753 195: ok 10754 195: ok 10755 195: ok 10756 195: ok 10757 195: ok 10758 195: ok 10759 195: ok 10760 195: ok 10761 195: ok 10762 195: ok 10763 195: ok 10764 195: ok 10765 195: ok 10766 195: ok 10767 195: ok 10768 195: ok 10769 195: ok 10770 195: ok 10771 195: ok 10772 195: ok 10773 195: ok 10774 195: ok 10775 195: ok 10776 195: ok 10777 195: ok 10778 195: ok 10779 195: ok 10780 195: ok 10781 195: ok 10782 195: ok 10783 195: ok 10784 195: ok 10785 195: ok 10786 195: ok 10787 195: ok 10788 195: ok 10789 195: ok 10790 195: ok 10791 195: ok 10792 195: ok 10793 195: ok 10794 195: ok 10795 195: ok 10796 195: ok 10797 195: ok 10798 195: ok 10799 195: ok 10800 195: ok 10801 195: ok 10802 195: ok 10803 195: ok 10804 195: ok 10805 195: ok 10806 195: ok 10807 195: ok 10808 195: ok 10809 195: ok 10810 195: ok 10811 195: ok 10812 195: ok 10813 195: ok 10814 195: ok 10815 195: ok 10816 195: ok 10817 195: ok 10818 195: ok 10819 195: ok 10820 195: ok 10821 195: ok 10822 195: ok 10823 195: ok 10824 195: ok 10825 195: ok 10826 195: ok 10827 195: ok 10828 195: ok 10829 195: ok 10830 195: ok 10831 195: ok 10832 195: ok 10833 195: ok 10834 195: ok 10835 195: ok 10836 195: ok 10837 195: ok 10838 195: ok 10839 195: ok 10840 195: ok 10841 195: ok 10842 195: ok 10843 195: ok 10844 195: ok 10845 195: ok 10846 195: ok 10847 195: ok 10848 195: ok 10849 195: ok 10850 195: ok 10851 195: ok 10852 195: ok 10853 195: ok 10854 195: ok 10855 195: ok 10856 195: ok 10857 195: ok 10858 195: ok 10859 195: ok 10860 195: ok 10861 195: ok 10862 195: ok 10863 195: ok 10864 195: ok 10865 195: ok 10866 195: ok 10867 195: ok 10868 195: ok 10869 195: ok 10870 195: ok 10871 195: ok 10872 195: ok 10873 195: ok 10874 195: ok 10875 195: ok 10876 195: ok 10877 195: ok 10878 195: ok 10879 195: ok 10880 195: ok 10881 195: ok 10882 195: ok 10883 195: ok 10884 195: ok 10885 195: ok 10886 195: ok 10887 195: ok 10888 195: ok 10889 195: ok 10890 195: ok 10891 195: ok 10892 195: ok 10893 195: ok 10894 195: ok 10895 195: ok 10896 195: ok 10897 195: ok 10898 195: ok 10899 195: ok 10900 195: ok 10901 195: ok 10902 195: ok 10903 195: ok 10904 195: ok 10905 195: ok 10906 195: ok 10907 195: ok 10908 195: ok 10909 195: ok 10910 195: ok 10911 195: ok 10912 195: ok 10913 195: ok 10914 195: ok 10915 195: ok 10916 195: ok 10917 195: ok 10918 195: ok 10919 195: ok 10920 195: ok 10921 195: ok 10922 195: ok 10923 195: ok 10924 195: ok 10925 195: ok 10926 195: ok 10927 195: ok 10928 195: ok 10929 195: ok 10930 195: ok 10931 195: ok 10932 195: ok 10933 195: ok 10934 195: ok 10935 195: ok 10936 195: ok 10937 195: ok 10938 195: ok 10939 195: ok 10940 195: ok 10941 195: ok 10942 195: ok 10943 195: ok 10944 195: ok 10945 195: ok 10946 195: ok 10947 195: ok 10948 195: ok 10949 195: ok 10950 195: ok 10951 195: ok 10952 195: ok 10953 195: ok 10954 195: ok 10955 195: ok 10956 195: ok 10957 195: ok 10958 195: ok 10959 195: ok 10960 195: ok 10961 195: ok 10962 195: ok 10963 195: ok 10964 195: ok 10965 195: ok 10966 195: ok 10967 195: ok 10968 195: ok 10969 195: ok 10970 195: ok 10971 195: ok 10972 195: ok 10973 195: ok 10974 195: ok 10975 195: ok 10976 195: ok 10977 195: ok 10978 195: ok 10979 195: ok 10980 195: ok 10981 195: ok 10982 195: ok 10983 195: ok 10984 195: ok 10985 195: ok 10986 195: ok 10987 195: ok 10988 195: ok 10989 195: ok 10990 195: ok 10991 195: ok 10992 195: ok 10993 195: ok 10994 195: ok 10995 195: ok 10996 195: ok 10997 195: ok 10998 195: ok 10999 195: ok 11000 195: ok 11001 195: ok 11002 195: ok 11003 195: ok 11004 195: ok 11005 195: ok 11006 195: ok 11007 195: ok 11008 195: ok 11009 195: ok 11010 195: ok 11011 195: ok 11012 195: ok 11013 195: ok 11014 195: ok 11015 195: ok 11016 195: ok 11017 195: ok 11018 195: ok 11019 195: ok 11020 195: ok 11021 195: ok 11022 195: ok 11023 195: ok 11024 195: ok 11025 195: ok 11026 195: ok 11027 195: ok 11028 195: ok 11029 195: ok 11030 195: ok 11031 195: ok 11032 195: ok 11033 195: ok 11034 195: ok 11035 195: ok 11036 195: ok 11037 195: ok 11038 195: ok 11039 195: ok 11040 195: ok 11041 195: ok 11042 195: ok 11043 195: ok 11044 195: ok 11045 195: ok 11046 195: ok 11047 195: ok 11048 195: ok 11049 195: ok 11050 195: ok 11051 195: ok 11052 195: ok 11053 195: ok 11054 195: ok 11055 195: ok 11056 195: ok 11057 195: ok 11058 195: ok 11059 195: ok 11060 195: ok 11061 195: ok 11062 195: ok 11063 195: ok 11064 195: ok 11065 195: ok 11066 195: ok 11067 195: ok 11068 195: ok 11069 195: ok 11070 195: ok 11071 195: ok 11072 195: ok 11073 195: ok 11074 195: ok 11075 195: ok 11076 195: ok 11077 195: ok 11078 195: ok 11079 195: ok 11080 195: ok 11081 195: ok 11082 195: ok 11083 195: ok 11084 195: ok 11085 195: ok 11086 195: ok 11087 195: ok 11088 195: ok 11089 195: ok 11090 195: ok 11091 195: ok 11092 195: ok 11093 195: ok 11094 195: ok 11095 195: ok 11096 195: ok 11097 195: ok 11098 195: ok 11099 195: ok 11100 195: ok 11101 195: ok 11102 195: ok 11103 195: ok 11104 195: ok 11105 195: ok 11106 195: ok 11107 195: ok 11108 195: ok 11109 195: ok 11110 195: ok 11111 195: ok 11112 195: ok 11113 195: ok 11114 195: ok 11115 195: ok 11116 195: ok 11117 195: ok 11118 195: ok 11119 195: ok 11120 195: ok 11121 195: ok 11122 195: ok 11123 195: ok 11124 195: ok 11125 195: ok 11126 195: ok 11127 195: ok 11128 195: ok 11129 195: ok 11130 195: ok 11131 195: ok 11132 195: ok 11133 195: ok 11134 195: ok 11135 195: ok 11136 195: ok 11137 195: ok 11138 195: ok 11139 195: ok 11140 195: ok 11141 195: ok 11142 195: ok 11143 195: ok 11144 195: ok 11145 195: ok 11146 195: ok 11147 195: ok 11148 195: ok 11149 195: ok 11150 195: ok 11151 195: ok 11152 195: ok 11153 195: ok 11154 195: ok 11155 195: ok 11156 195: ok 11157 195: ok 11158 195: ok 11159 195: ok 11160 195: ok 11161 195: ok 11162 195: ok 11163 195: ok 11164 195: ok 11165 195: ok 11166 195: ok 11167 195: ok 11168 195: ok 11169 195: ok 11170 195: ok 11171 195: ok 11172 195: ok 11173 195: ok 11174 195: ok 11175 195: ok 11176 195: ok 11177 195: ok 11178 195: ok 11179 195: ok 11180 195: ok 11181 195: ok 11182 195: ok 11183 195: ok 11184 195: ok 11185 195: ok 11186 195: ok 11187 195: ok 11188 195: ok 11189 195: ok 11190 195: ok 11191 195: ok 11192 195: ok 11193 195: ok 11194 195: ok 11195 195: ok 11196 195: ok 11197 195: ok 11198 195: ok 11199 195: ok 11200 195: ok 11201 195: ok 11202 195: ok 11203 195: ok 11204 195: ok 11205 195: ok 11206 195: ok 11207 195: ok 11208 195: ok 11209 195: ok 11210 195: ok 11211 195: ok 11212 195: ok 11213 195: ok 11214 195: ok 11215 195: ok 11216 195: ok 11217 195: ok 11218 195: ok 11219 195: ok 11220 195: ok 11221 195: ok 11222 195: ok 11223 195: ok 11224 195: ok 11225 195: ok 11226 195: ok 11227 195: ok 11228 195: ok 11229 195: ok 11230 195: ok 11231 195: ok 11232 195: ok 11233 195: ok 11234 195: ok 11235 195: ok 11236 195: ok 11237 195: ok 11238 195: ok 11239 195: ok 11240 195: ok 11241 195: ok 11242 195: ok 11243 195: ok 11244 195: ok 11245 195: ok 11246 195: ok 11247 195: ok 11248 195: ok 11249 195: ok 11250 195: ok 11251 195: ok 11252 195: ok 11253 195: ok 11254 195: ok 11255 195: ok 11256 195: ok 11257 195: ok 11258 195: ok 11259 195: ok 11260 195: ok 11261 195: ok 11262 195: ok 11263 195: ok 11264 195: ok 11265 195: ok 11266 195: ok 11267 195: ok 11268 195: ok 11269 195: ok 11270 195: ok 11271 195: ok 11272 195: ok 11273 195: ok 11274 195: ok 11275 195: ok 11276 195: ok 11277 195: ok 11278 195: ok 11279 195: ok 11280 195: ok 11281 195: ok 11282 195: ok 11283 195: ok 11284 195: ok 11285 195: ok 11286 195: ok 11287 195: ok 11288 195: ok 11289 195: ok 11290 195: ok 11291 195: ok 11292 195: ok 11293 195: ok 11294 195: ok 11295 195: ok 11296 195: ok 11297 195: ok 11298 195: ok 11299 195: ok 11300 195: ok 11301 195: ok 11302 195: ok 11303 195: ok 11304 195: ok 11305 195: ok 11306 195: ok 11307 195: ok 11308 195: ok 11309 195: ok 11310 195: ok 11311 195: ok 11312 195: ok 11313 195: ok 11314 195: ok 11315 195: ok 11316 195: ok 11317 195: ok 11318 195: ok 11319 195: ok 11320 195: ok 11321 195: ok 11322 195: ok 11323 195: ok 11324 195: ok 11325 195: ok 11326 195: ok 11327 195: ok 11328 195: ok 11329 195: ok 11330 195: ok 11331 195: ok 11332 195: ok 11333 195: ok 11334 195: ok 11335 195: ok 11336 195: ok 11337 195: ok 11338 195: ok 11339 195: ok 11340 195: ok 11341 195: ok 11342 195: ok 11343 195: ok 11344 195: ok 11345 195: ok 11346 195: ok 11347 195: ok 11348 195: ok 11349 195: ok 11350 195: ok 11351 195: ok 11352 195: ok 11353 195: ok 11354 195: ok 11355 195: ok 11356 195: ok 11357 195: ok 11358 195: ok 11359 195: ok 11360 195: ok 11361 195: ok 11362 195: ok 11363 195: ok 11364 195: ok 11365 195: ok 11366 195: ok 11367 195: ok 11368 195: ok 11369 195: ok 11370 195: ok 11371 195: ok 11372 195: ok 11373 195: ok 11374 195: ok 11375 195: ok 11376 195: ok 11377 195: ok 11378 195: ok 11379 195: ok 11380 195: ok 11381 195: ok 11382 195: ok 11383 195: ok 11384 195: ok 11385 195: ok 11386 195: ok 11387 195: ok 11388 195: ok 11389 195: ok 11390 195: ok 11391 195: ok 11392 195: ok 11393 195: ok 11394 195: ok 11395 195: ok 11396 195: ok 11397 195: ok 11398 195: ok 11399 195: ok 11400 195: ok 11401 195: ok 11402 195: ok 11403 195: ok 11404 195: ok 11405 195: ok 11406 195: ok 11407 195: ok 11408 195: ok 11409 195: ok 11410 195: ok 11411 195: ok 11412 195: ok 11413 195: ok 11414 195: ok 11415 195: ok 11416 195: ok 11417 195: ok 11418 195: ok 11419 195: ok 11420 195: ok 11421 195: ok 11422 195: ok 11423 195: ok 11424 195: ok 11425 195: ok 11426 195: ok 11427 195: ok 11428 195: ok 11429 195: ok 11430 195: ok 11431 195: ok 11432 195: ok 11433 195: ok 11434 195: ok 11435 195: ok 11436 195: ok 11437 195: ok 11438 195: ok 11439 195: ok 11440 195: ok 11441 195: ok 11442 195: ok 11443 195: ok 11444 195: ok 11445 195: ok 11446 195: ok 11447 195: ok 11448 195: ok 11449 195: ok 11450 195: ok 11451 195: ok 11452 195: ok 11453 195: ok 11454 195: ok 11455 195: ok 11456 195: ok 11457 195: ok 11458 195: ok 11459 195: ok 11460 195: ok 11461 195: ok 11462 195: ok 11463 195: ok 11464 195: ok 11465 195: ok 11466 195: ok 11467 195: ok 11468 195: ok 11469 195: ok 11470 195: ok 11471 195: ok 11472 195: ok 11473 195: ok 11474 195: ok 11475 195: ok 11476 195: ok 11477 195: ok 11478 195: ok 11479 195: ok 11480 195: ok 11481 195: ok 11482 195: ok 11483 195: ok 11484 195: ok 11485 195: ok 11486 195: ok 11487 195: ok 11488 195: ok 11489 195: ok 11490 195: ok 11491 195: ok 11492 195: ok 11493 195: ok 11494 195: ok 11495 195: ok 11496 195: ok 11497 195: ok 11498 195: ok 11499 195: ok 11500 195: ok 11501 195: ok 11502 195: ok 11503 195: ok 11504 195: ok 11505 195: ok 11506 195: ok 11507 195: ok 11508 195: ok 11509 195: ok 11510 195: ok 11511 195: ok 11512 195: ok 11513 195: ok 11514 195: ok 11515 195: ok 11516 195: ok 11517 195: ok 11518 195: ok 11519 195: ok 11520 195: ok 11521 195: ok 11522 195: ok 11523 195: ok 11524 195: ok 11525 195: ok 11526 195: ok 11527 195: ok 11528 195: ok 11529 195: ok 11530 195: ok 11531 195: ok 11532 195: ok 11533 195: ok 11534 195: ok 11535 195: ok 11536 195: ok 11537 195: ok 11538 195: ok 11539 195: ok 11540 195: ok 11541 195: ok 11542 195: ok 11543 195: ok 11544 195: ok 11545 195: ok 11546 195: ok 11547 195: ok 11548 195: ok 11549 195: ok 11550 195: ok 11551 195: ok 11552 195: ok 11553 195: ok 11554 195: ok 11555 195: ok 11556 195: ok 11557 195: ok 11558 195: ok 11559 195: ok 11560 195: ok 11561 195: ok 11562 195: ok 11563 195: ok 11564 195: ok 11565 195: ok 11566 195: ok 11567 195: ok 11568 195: ok 11569 195: ok 11570 195: ok 11571 195: ok 11572 195: ok 11573 195: ok 11574 195: ok 11575 195: ok 11576 195: ok 11577 195: ok 11578 195: ok 11579 195: ok 11580 195: ok 11581 195: ok 11582 195: ok 11583 195: ok 11584 195: ok 11585 195: ok 11586 195: ok 11587 195: ok 11588 195: ok 11589 195: ok 11590 195: ok 11591 195: ok 11592 195: ok 11593 195: ok 11594 195: ok 11595 195: ok 11596 195: ok 11597 195: ok 11598 195: ok 11599 195: ok 11600 195: ok 11601 195: ok 11602 195: ok 11603 195: ok 11604 195: ok 11605 195: ok 11606 195: ok 11607 195: ok 11608 195: ok 11609 195: ok 11610 195: ok 11611 195: ok 11612 195: ok 11613 195: ok 11614 195: ok 11615 195: ok 11616 195: ok 11617 195: ok 11618 195: ok 11619 195: ok 11620 195: ok 11621 195: ok 11622 195: ok 11623 195: ok 11624 195: ok 11625 195: ok 11626 195: ok 11627 195: ok 11628 195: ok 11629 195: ok 11630 195: ok 11631 195: ok 11632 195: ok 11633 195: ok 11634 195: ok 11635 195: ok 11636 195: ok 11637 195: ok 11638 195: ok 11639 195: ok 11640 195: ok 11641 195: ok 11642 195: ok 11643 195: ok 11644 195: ok 11645 195: ok 11646 195: ok 11647 195: ok 11648 195: ok 11649 195: ok 11650 195: ok 11651 195: ok 11652 195: ok 11653 195: ok 11654 195: ok 11655 195: ok 11656 195: ok 11657 195: ok 11658 195: ok 11659 195: ok 11660 195: ok 11661 195: ok 11662 195: ok 11663 195: ok 11664 195: ok 11665 195: ok 11666 195: ok 11667 195: ok 11668 195: ok 11669 195: ok 11670 195: ok 11671 195: ok 11672 195: ok 11673 195: ok 11674 195: ok 11675 195: ok 11676 195: ok 11677 195: ok 11678 195: ok 11679 195: ok 11680 195: ok 11681 195: ok 11682 195: ok 11683 195: ok 11684 195: ok 11685 195: ok 11686 195: ok 11687 195: ok 11688 195: ok 11689 195: ok 11690 195: ok 11691 195: ok 11692 195: ok 11693 195: ok 11694 195: ok 11695 195: ok 11696 195: ok 11697 195: ok 11698 195: ok 11699 195: ok 11700 195: ok 11701 195: ok 11702 195: ok 11703 195: ok 11704 195: ok 11705 195: ok 11706 195: ok 11707 195: ok 11708 195: ok 11709 195: ok 11710 195: ok 11711 195: ok 11712 195: ok 11713 195: ok 11714 195: ok 11715 195: ok 11716 195: ok 11717 195: ok 11718 195: ok 11719 195: ok 11720 195: ok 11721 195: ok 11722 195: ok 11723 195: ok 11724 195: ok 11725 195: ok 11726 195: ok 11727 195: ok 11728 195: ok 11729 195: ok 11730 195: ok 11731 195: ok 11732 195: ok 11733 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ok 11805 195: ok 11806 195: ok 11807 195: ok 11808 195: ok 11809 195: ok 11810 195: ok 11811 195: ok 11812 195: ok 11813 195: ok 11814 195: ok 11815 195: ok 11816 195: ok 11817 195: ok 11818 195: ok 11819 195: ok 11820 195: ok 11821 195: ok 11822 195: ok 11823 195: ok 11824 195: ok 11825 195: ok 11826 195: ok 11827 195: ok 11828 195: ok 11829 195: ok 11830 195: ok 11831 195: ok 11832 195: ok 11833 195: ok 11834 195: ok 11835 195: ok 11836 195: ok 11837 195: ok 11838 195: ok 11839 195: ok 11840 195: ok 11841 195: ok 11842 195: ok 11843 195: ok 11844 195: ok 11845 195: ok 11846 195: ok 11847 195: ok 11848 195: ok 11849 195: ok 11850 195: ok 11851 195: ok 11852 195: ok 11853 195: ok 11854 195: ok 11855 195: ok 11856 195: ok 11857 195: ok 11858 195: ok 11859 195: ok 11860 195: ok 11861 195: ok 11862 195: ok 11863 195: ok 11864 195: ok 11865 195: ok 11866 195: ok 11867 195: ok 11868 195: ok 11869 195: ok 11870 195: ok 11871 195: ok 11872 195: ok 11873 195: ok 11874 195: ok 11875 195: ok 11876 195: ok 11877 195: ok 11878 195: ok 11879 195: ok 11880 195: ok 11881 195: ok 11882 195: ok 11883 195: ok 11884 195: ok 11885 195: ok 11886 195: ok 11887 195: ok 11888 195: ok 11889 195: ok 11890 195: ok 11891 195: ok 11892 195: ok 11893 195: ok 11894 195: ok 11895 195: ok 11896 195: ok 11897 195: ok 11898 195: ok 11899 195: ok 11900 195: ok 11901 195: ok 11902 195: ok 11903 195: ok 11904 195: ok 11905 195: ok 11906 195: ok 11907 195: ok 11908 195: ok 11909 195: ok 11910 195: ok 11911 195: ok 11912 195: ok 11913 195: ok 11914 195: ok 11915 195: ok 11916 195: ok 11917 195: ok 11918 195: ok 11919 195: ok 11920 195: ok 11921 195: ok 11922 195: ok 11923 195: ok 11924 195: ok 11925 195: ok 11926 195: ok 11927 195: ok 11928 195: ok 11929 195: ok 11930 195: ok 11931 195: ok 11932 195: ok 11933 195: ok 11934 195: ok 11935 195: ok 11936 195: ok 11937 195: ok 11938 195: ok 11939 195: ok 11940 195: ok 11941 195: ok 11942 195: ok 11943 195: ok 11944 195: ok 11945 195: ok 11946 195: ok 11947 195: ok 11948 195: ok 11949 195: ok 11950 195: ok 11951 195: ok 11952 195: ok 11953 195: ok 11954 195: ok 11955 195: ok 11956 195: ok 11957 195: ok 11958 195: ok 11959 195: ok 11960 195: ok 11961 195: ok 11962 195: ok 11963 195: ok 11964 195: ok 11965 195: ok 11966 195: ok 11967 195: ok 11968 195: ok 11969 195: ok 11970 195: ok 11971 195: ok 11972 195: ok 11973 195: ok 11974 195: ok 11975 195: ok 11976 195: ok 11977 195: ok 11978 195: ok 11979 195: ok 11980 195: ok 11981 195: ok 11982 195: ok 11983 195: ok 11984 195: ok 11985 195: ok 11986 195: ok 11987 195: ok 11988 195: ok 11989 195: ok 11990 195: ok 11991 195: ok 11992 195: ok 11993 195: ok 11994 195: ok 11995 195: ok 11996 195: ok 11997 195: ok 11998 195: ok 11999 195: ok 12000 195: ok 12001 195: ok 12002 195: ok 12003 195: ok 12004 195: ok 12005 195: ok 12006 195: ok 12007 195: ok 12008 195: ok 12009 195: ok 12010 195: ok 12011 195: ok 12012 195: ok 12013 195: ok 12014 195: ok 12015 195: ok 12016 195: ok 12017 195: ok 12018 195: ok 12019 195: ok 12020 195: ok 12021 195: ok 12022 195: ok 12023 195: ok 12024 195: ok 12025 195: ok 12026 195: ok 12027 195: ok 12028 195: ok 12029 195: ok 12030 195: ok 12031 195: ok 12032 195: ok 12033 195: ok 12034 195: ok 12035 195: ok 12036 195: ok 12037 195: ok 12038 195: ok 12039 195: ok 12040 195: ok 12041 195: ok 12042 195: ok 12043 195: ok 12044 195: ok 12045 195: ok 12046 195: ok 12047 195: ok 12048 195: ok 12049 195: ok 12050 195: ok 12051 195: ok 12052 195: ok 12053 195: ok 12054 195: ok 12055 195: ok 12056 195: ok 12057 195: ok 12058 195: ok 12059 195: ok 12060 195: ok 12061 195: ok 12062 195: ok 12063 195: ok 12064 195: ok 12065 195: ok 12066 195: ok 12067 195: ok 12068 195: ok 12069 195: ok 12070 195: ok 12071 195: ok 12072 195: ok 12073 195: ok 12074 195: ok 12075 195: ok 12076 195: ok 12077 195: ok 12078 195: ok 12079 195: ok 12080 195: ok 12081 195: ok 12082 195: ok 12083 195: ok 12084 195: ok 12085 195: ok 12086 195: ok 12087 195: ok 12088 195: ok 12089 195: ok 12090 195: ok 12091 195: ok 12092 195: ok 12093 195: ok 12094 195: ok 12095 195: ok 12096 195: ok 12097 195: ok 12098 195: ok 12099 195: ok 12100 195: ok 12101 195: ok 12102 195: ok 12103 195: ok 12104 195: ok 12105 195: ok 12106 195: ok 12107 195: ok 12108 195: ok 12109 195: ok 12110 195: ok 12111 195: ok 12112 195: ok 12113 195: ok 12114 195: ok 12115 195: ok 12116 195: ok 12117 195: ok 12118 195: ok 12119 195: ok 12120 195: ok 12121 195: ok 12122 195: ok 12123 195: ok 12124 195: ok 12125 195: ok 12126 195: ok 12127 195: ok 12128 195: ok 12129 195: ok 12130 195: ok 12131 195: ok 12132 195: ok 12133 195: ok 12134 195: ok 12135 195: ok 12136 195: ok 12137 195: ok 12138 195: ok 12139 195: ok 12140 195: ok 12141 195: ok 12142 195: ok 12143 195: ok 12144 195: ok 12145 195: ok 12146 195: ok 12147 195: ok 12148 195: ok 12149 195: ok 12150 195: ok 12151 195: ok 12152 195: ok 12153 195: ok 12154 195: ok 12155 195: ok 12156 195: ok 12157 195: ok 12158 195: ok 12159 195: ok 12160 195: ok 12161 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ok 12233 195: ok 12234 195: ok 12235 195: ok 12236 195: ok 12237 195: ok 12238 195: ok 12239 195: ok 12240 195: ok 12241 195: ok 12242 195: ok 12243 195: ok 12244 195: ok 12245 195: ok 12246 195: ok 12247 195: ok 12248 195: ok 12249 195: ok 12250 195: ok 12251 195: ok 12252 195: ok 12253 195: ok 12254 195: ok 12255 195: ok 12256 195: ok 12257 195: ok 12258 195: ok 12259 195: ok 12260 195: ok 12261 195: ok 12262 195: ok 12263 195: ok 12264 195: ok 12265 195: ok 12266 195: ok 12267 195: ok 12268 195: ok 12269 195: ok 12270 195: ok 12271 195: ok 12272 195: ok 12273 195: ok 12274 195: ok 12275 195: ok 12276 195: ok 12277 195: ok 12278 195: ok 12279 195: ok 12280 195: ok 12281 195: ok 12282 195: ok 12283 195: ok 12284 195: ok 12285 195: ok 12286 195: ok 12287 195: ok 12288 195: ok 12289 195: ok 12290 195: ok 12291 195: ok 12292 195: ok 12293 195: ok 12294 195: ok 12295 195: ok 12296 195: ok 12297 195: ok 12298 195: ok 12299 195: ok 12300 195: ok 12301 195: ok 12302 195: ok 12303 195: ok 12304 195: ok 12305 195: ok 12306 195: ok 12307 195: ok 12308 195: ok 12309 195: ok 12310 195: ok 12311 195: ok 12312 195: ok 12313 195: ok 12314 195: ok 12315 195: ok 12316 195: ok 12317 195: ok 12318 195: ok 12319 195: ok 12320 195: ok 12321 195: ok 12322 195: ok 12323 195: ok 12324 195: ok 12325 195: ok 12326 195: ok 12327 195: ok 12328 195: ok 12329 195: ok 12330 195: ok 12331 195: ok 12332 195: ok 12333 195: ok 12334 195: ok 12335 195: ok 12336 195: ok 12337 195: ok 12338 195: ok 12339 195: ok 12340 195: ok 12341 195: ok 12342 195: ok 12343 195: ok 12344 195: ok 12345 195: ok 12346 195: ok 12347 195: ok 12348 195: ok 12349 195: ok 12350 195: ok 12351 195: ok 12352 195: ok 12353 195: ok 12354 195: ok 12355 195: ok 12356 195: ok 12357 195: ok 12358 195: ok 12359 195: ok 12360 195: ok 12361 195: ok 12362 195: ok 12363 195: ok 12364 195: ok 12365 195: ok 12366 195: ok 12367 195: ok 12368 195: ok 12369 195: ok 12370 195: ok 12371 195: ok 12372 195: ok 12373 195: ok 12374 195: ok 12375 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ok 12447 195: ok 12448 195: ok 12449 195: ok 12450 195: ok 12451 195: ok 12452 195: ok 12453 195: ok 12454 195: ok 12455 195: ok 12456 195: ok 12457 195: ok 12458 195: ok 12459 195: ok 12460 195: ok 12461 195: ok 12462 195: ok 12463 195: ok 12464 195: ok 12465 195: ok 12466 195: ok 12467 195: ok 12468 195: ok 12469 195: ok 12470 195: ok 12471 195: ok 12472 195: ok 12473 195: ok 12474 195: ok 12475 195: ok 12476 195: ok 12477 195: ok 12478 195: ok 12479 195: ok 12480 195: ok 12481 195: ok 12482 195: ok 12483 195: ok 12484 195: ok 12485 195: ok 12486 195: ok 12487 195: ok 12488 195: ok 12489 195: ok 12490 195: ok 12491 195: ok 12492 195: ok 12493 195: ok 12494 195: ok 12495 195: ok 12496 195: ok 12497 195: ok 12498 195: ok 12499 195: ok 12500 195: ok 12501 195: ok 12502 195: ok 12503 195: ok 12504 195: ok 12505 195: ok 12506 195: ok 12507 195: ok 12508 195: ok 12509 195: ok 12510 195: ok 12511 195: ok 12512 195: ok 12513 195: ok 12514 195: ok 12515 195: ok 12516 195: ok 12517 195: ok 12518 195: ok 12519 195: ok 12520 195: ok 12521 195: ok 12522 195: ok 12523 195: ok 12524 195: ok 12525 195: ok 12526 195: ok 12527 195: ok 12528 195: ok 12529 195: ok 12530 195: ok 12531 195: ok 12532 195: ok 12533 195: ok 12534 195: ok 12535 195: ok 12536 195: ok 12537 195: ok 12538 195: ok 12539 195: ok 12540 195: ok 12541 195: ok 12542 195: ok 12543 195: ok 12544 195: ok 12545 195: ok 12546 195: ok 12547 195: ok 12548 195: ok 12549 195: ok 12550 195: ok 12551 195: ok 12552 195: ok 12553 195: ok 12554 195: ok 12555 195: ok 12556 195: ok 12557 195: ok 12558 195: ok 12559 195: ok 12560 195: ok 12561 195: ok 12562 195: ok 12563 195: ok 12564 195: ok 12565 195: ok 12566 195: ok 12567 195: ok 12568 195: ok 12569 195: ok 12570 195: ok 12571 195: ok 12572 195: ok 12573 195: ok 12574 195: ok 12575 195: ok 12576 195: ok 12577 195: ok 12578 195: ok 12579 195: ok 12580 195: ok 12581 195: ok 12582 195: ok 12583 195: ok 12584 195: ok 12585 195: ok 12586 195: ok 12587 195: ok 12588 195: ok 12589 195: ok 12590 195: ok 12591 195: ok 12592 195: ok 12593 195: ok 12594 195: ok 12595 195: ok 12596 195: ok 12597 195: ok 12598 195: ok 12599 195: ok 12600 195: ok 12601 195: ok 12602 195: ok 12603 195: ok 12604 195: ok 12605 195: ok 12606 195: ok 12607 195: ok 12608 195: ok 12609 195: ok 12610 195: ok 12611 195: ok 12612 195: ok 12613 195: ok 12614 195: ok 12615 195: ok 12616 195: ok 12617 195: ok 12618 195: ok 12619 195: ok 12620 195: ok 12621 195: ok 12622 195: ok 12623 195: ok 12624 195: ok 12625 195: ok 12626 195: ok 12627 195: ok 12628 195: ok 12629 195: ok 12630 195: ok 12631 195: ok 12632 195: ok 12633 195: ok 12634 195: ok 12635 195: ok 12636 195: ok 12637 195: ok 12638 195: ok 12639 195: ok 12640 195: ok 12641 195: ok 12642 195: ok 12643 195: ok 12644 195: ok 12645 195: ok 12646 195: ok 12647 195: ok 12648 195: ok 12649 195: ok 12650 195: ok 12651 195: ok 12652 195: ok 12653 195: ok 12654 195: ok 12655 195: ok 12656 195: ok 12657 195: ok 12658 195: ok 12659 195: ok 12660 195: ok 12661 195: ok 12662 195: ok 12663 195: ok 12664 195: ok 12665 195: ok 12666 195: ok 12667 195: ok 12668 195: ok 12669 195: ok 12670 195: ok 12671 195: ok 12672 195: ok 12673 195: ok 12674 195: ok 12675 195: ok 12676 195: ok 12677 195: ok 12678 195: ok 12679 195: ok 12680 195: ok 12681 195: ok 12682 195: ok 12683 195: ok 12684 195: ok 12685 195: ok 12686 195: ok 12687 195: ok 12688 195: ok 12689 195: ok 12690 195: ok 12691 195: ok 12692 195: ok 12693 195: ok 12694 195: ok 12695 195: ok 12696 195: ok 12697 195: ok 12698 195: ok 12699 195: ok 12700 195: ok 12701 195: ok 12702 195: ok 12703 195: ok 12704 195: ok 12705 195: ok 12706 195: ok 12707 195: ok 12708 195: ok 12709 195: ok 12710 195: ok 12711 195: ok 12712 195: ok 12713 195: ok 12714 195: ok 12715 195: ok 12716 195: ok 12717 195: ok 12718 195: ok 12719 195: ok 12720 195: ok 12721 195: ok 12722 195: ok 12723 195: ok 12724 195: ok 12725 195: ok 12726 195: ok 12727 195: ok 12728 195: ok 12729 195: ok 12730 195: ok 12731 195: ok 12732 195: ok 12733 195: ok 12734 195: ok 12735 195: ok 12736 195: ok 12737 195: ok 12738 195: ok 12739 195: ok 12740 195: ok 12741 195: ok 12742 195: ok 12743 195: ok 12744 195: ok 12745 195: ok 12746 195: ok 12747 195: ok 12748 195: ok 12749 195: ok 12750 195: ok 12751 195: ok 12752 195: ok 12753 195: ok 12754 195: ok 12755 195: ok 12756 195: ok 12757 195: ok 12758 195: ok 12759 195: ok 12760 195: ok 12761 195: ok 12762 195: ok 12763 195: ok 12764 195: ok 12765 195: ok 12766 195: ok 12767 195: ok 12768 195: ok 12769 195: ok 12770 195: ok 12771 195: ok 12772 195: ok 12773 195: ok 12774 195: ok 12775 195: ok 12776 195: ok 12777 195: ok 12778 195: ok 12779 195: ok 12780 195: ok 12781 195: ok 12782 195: ok 12783 195: ok 12784 195: ok 12785 195: ok 12786 195: ok 12787 195: ok 12788 195: ok 12789 195: ok 12790 195: ok 12791 195: ok 12792 195: ok 12793 195: ok 12794 195: ok 12795 195: ok 12796 195: ok 12797 195: ok 12798 195: ok 12799 195: ok 12800 195: ok 12801 195: ok 12802 195: ok 12803 195: ok 12804 195: ok 12805 195: ok 12806 195: ok 12807 195: ok 12808 195: ok 12809 195: ok 12810 195: ok 12811 195: ok 12812 195: ok 12813 195: ok 12814 195: ok 12815 195: ok 12816 195: ok 12817 195: ok 12818 195: ok 12819 195: ok 12820 195: ok 12821 195: ok 12822 195: ok 12823 195: ok 12824 195: ok 12825 195: ok 12826 195: ok 12827 195: ok 12828 195: ok 12829 195: ok 12830 195: ok 12831 195: ok 12832 195: ok 12833 195: ok 12834 195: ok 12835 195: ok 12836 195: ok 12837 195: ok 12838 195: ok 12839 195: ok 12840 195: ok 12841 195: ok 12842 195: ok 12843 195: ok 12844 195: ok 12845 195: ok 12846 195: ok 12847 195: ok 12848 195: ok 12849 195: ok 12850 195: ok 12851 195: ok 12852 195: ok 12853 195: ok 12854 195: ok 12855 195: ok 12856 195: ok 12857 195: ok 12858 195: ok 12859 195: ok 12860 195: ok 12861 195: ok 12862 195: ok 12863 195: ok 12864 195: ok 12865 195: ok 12866 195: ok 12867 195: ok 12868 195: ok 12869 195: ok 12870 195: ok 12871 195: ok 12872 195: ok 12873 195: ok 12874 195: ok 12875 195: ok 12876 195: ok 12877 195: ok 12878 195: ok 12879 195: ok 12880 195: ok 12881 195: ok 12882 195: ok 12883 195: ok 12884 195: ok 12885 195: ok 12886 195: ok 12887 195: ok 12888 195: ok 12889 195: ok 12890 195: ok 12891 195: ok 12892 195: ok 12893 195: ok 12894 195: ok 12895 195: ok 12896 195: ok 12897 195: ok 12898 195: ok 12899 195: ok 12900 195: ok 12901 195: ok 12902 195: ok 12903 195: ok 12904 195: ok 12905 195: ok 12906 195: ok 12907 195: ok 12908 195: ok 12909 195: ok 12910 195: ok 12911 195: ok 12912 195: ok 12913 195: ok 12914 195: ok 12915 195: ok 12916 195: ok 12917 195: ok 12918 195: ok 12919 195: ok 12920 195: ok 12921 195: ok 12922 195: ok 12923 195: ok 12924 195: ok 12925 195: ok 12926 195: ok 12927 195: ok 12928 195: ok 12929 195: ok 12930 195: ok 12931 195: ok 12932 195: ok 12933 195: ok 12934 195: ok 12935 195: ok 12936 195: ok 12937 195: ok 12938 195: ok 12939 195: ok 12940 195: ok 12941 195: ok 12942 195: ok 12943 195: ok 12944 195: ok 12945 195: ok 12946 195: ok 12947 195: ok 12948 195: ok 12949 195: ok 12950 195: ok 12951 195: ok 12952 195: ok 12953 195: ok 12954 195: ok 12955 195: ok 12956 195: ok 12957 195: ok 12958 195: ok 12959 195: ok 12960 195: ok 12961 195: ok 12962 195: ok 12963 195: ok 12964 195: ok 12965 195: ok 12966 195: ok 12967 195: ok 12968 195: ok 12969 195: ok 12970 195: ok 12971 195: ok 12972 195: ok 12973 195: ok 12974 195: ok 12975 195: ok 12976 195: ok 12977 195: ok 12978 195: ok 12979 195: ok 12980 195: ok 12981 195: ok 12982 195: ok 12983 195: ok 12984 195: ok 12985 195: ok 12986 195: ok 12987 195: ok 12988 195: ok 12989 195: ok 12990 195: ok 12991 195: ok 12992 195: ok 12993 195: ok 12994 195: ok 12995 195: ok 12996 195: ok 12997 195: ok 12998 195: ok 12999 195: ok 13000 195: ok 13001 195: ok 13002 195: ok 13003 195: ok 13004 195: ok 13005 195: ok 13006 195: ok 13007 195: ok 13008 195: ok 13009 195: ok 13010 195: ok 13011 195: ok 13012 195: ok 13013 195: ok 13014 195: ok 13015 195: ok 13016 195: ok 13017 195: ok 13018 195: ok 13019 195: ok 13020 195: ok 13021 195: ok 13022 195: ok 13023 195: ok 13024 195: ok 13025 195: ok 13026 195: ok 13027 195: ok 13028 195: ok 13029 195: ok 13030 195: ok 13031 195: ok 13032 195: ok 13033 195: ok 13034 195: ok 13035 195: ok 13036 195: ok 13037 195: ok 13038 195: ok 13039 195: ok 13040 195: ok 13041 195: ok 13042 195: ok 13043 195: ok 13044 195: ok 13045 195: ok 13046 195: ok 13047 195: ok 13048 195: ok 13049 195: ok 13050 195: ok 13051 195: ok 13052 195: ok 13053 195: ok 13054 195: ok 13055 195: ok 13056 195: ok 13057 195: ok 13058 195: ok 13059 195: ok 13060 195: ok 13061 195: ok 13062 195: ok 13063 195: ok 13064 195: ok 13065 195: ok 13066 195: ok 13067 195: ok 13068 195: ok 13069 195: ok 13070 195: ok 13071 195: ok 13072 195: ok 13073 195: ok 13074 195: ok 13075 195: ok 13076 195: ok 13077 195: ok 13078 195: ok 13079 195: ok 13080 195: ok 13081 195: ok 13082 195: ok 13083 195: ok 13084 195: ok 13085 195: ok 13086 195: ok 13087 195: ok 13088 195: ok 13089 195: ok 13090 195: ok 13091 195: ok 13092 195: ok 13093 195: ok 13094 195: ok 13095 195: ok 13096 195: ok 13097 195: ok 13098 195: ok 13099 195: ok 13100 195: ok 13101 195: ok 13102 195: ok 13103 195: ok 13104 195: ok 13105 195: ok 13106 195: ok 13107 195: ok 13108 195: ok 13109 195: ok 13110 195: ok 13111 195: ok 13112 195: ok 13113 195: ok 13114 195: ok 13115 195: ok 13116 195: ok 13117 195: ok 13118 195: ok 13119 195: ok 13120 195: ok 13121 195: ok 13122 195: ok 13123 195: ok 13124 195: ok 13125 195: ok 13126 195: ok 13127 195: ok 13128 195: ok 13129 195: ok 13130 195: ok 13131 195: ok 13132 195: ok 13133 195: ok 13134 195: ok 13135 195: ok 13136 195: ok 13137 195: ok 13138 195: ok 13139 195: ok 13140 195: ok 13141 195: ok 13142 195: ok 13143 195: ok 13144 195: ok 13145 195: ok 13146 195: ok 13147 195: ok 13148 195: ok 13149 195: ok 13150 195: ok 13151 195: ok 13152 195: ok 13153 195: ok 13154 195: ok 13155 195: ok 13156 195: ok 13157 195: ok 13158 195: ok 13159 195: ok 13160 195: ok 13161 195: ok 13162 195: ok 13163 195: ok 13164 195: ok 13165 195: ok 13166 195: ok 13167 195: ok 13168 195: ok 13169 195: ok 13170 195: ok 13171 195: ok 13172 195: ok 13173 195: ok 13174 195: ok 13175 195: ok 13176 195: ok 13177 195: ok 13178 195: ok 13179 195: ok 13180 195: ok 13181 195: ok 13182 195: ok 13183 195: ok 13184 195: ok 13185 195: ok 13186 195: ok 13187 195: ok 13188 195: ok 13189 195: ok 13190 195: ok 13191 195: ok 13192 195: ok 13193 195: ok 13194 195: ok 13195 195: ok 13196 195: ok 13197 195: ok 13198 195: ok 13199 195: ok 13200 195: ok 13201 195: ok 13202 195: ok 13203 195: ok 13204 195: ok 13205 195: ok 13206 195: ok 13207 195: ok 13208 195: ok 13209 195: ok 13210 195: ok 13211 195: ok 13212 195: ok 13213 195: ok 13214 195: ok 13215 195: ok 13216 195: ok 13217 195: ok 13218 195: ok 13219 195: ok 13220 195: ok 13221 195: ok 13222 195: ok 13223 195: ok 13224 195: ok 13225 195: ok 13226 195: ok 13227 195: ok 13228 195: ok 13229 195: ok 13230 195: ok 13231 195: ok 13232 195: ok 13233 195: ok 13234 195: ok 13235 195: ok 13236 195: ok 13237 195: ok 13238 195: ok 13239 195: ok 13240 195: ok 13241 195: ok 13242 195: ok 13243 195: ok 13244 195: ok 13245 195: ok 13246 195: ok 13247 195: ok 13248 195: ok 13249 195: ok 13250 195: ok 13251 195: ok 13252 195: ok 13253 195: ok 13254 195: ok 13255 195: ok 13256 195: ok 13257 195: ok 13258 195: ok 13259 195: ok 13260 195: ok 13261 195: ok 13262 195: ok 13263 195: ok 13264 195: ok 13265 195: ok 13266 195: ok 13267 195: ok 13268 195: ok 13269 195: ok 13270 195: ok 13271 195: ok 13272 195: ok 13273 195: ok 13274 195: ok 13275 195: ok 13276 195: ok 13277 195: ok 13278 195: ok 13279 195: ok 13280 195: ok 13281 195: ok 13282 195: ok 13283 195: ok 13284 195: ok 13285 195: ok 13286 195: ok 13287 195: ok 13288 195: ok 13289 195: ok 13290 195: ok 13291 195: ok 13292 195: ok 13293 195: ok 13294 195: ok 13295 195: ok 13296 195: ok 13297 195: ok 13298 195: ok 13299 195: ok 13300 195: ok 13301 195: ok 13302 195: ok 13303 195: ok 13304 195: ok 13305 195: ok 13306 195: ok 13307 195: ok 13308 195: ok 13309 195: ok 13310 195: ok 13311 195: ok 13312 195: ok 13313 195: ok 13314 195: ok 13315 195: ok 13316 195: ok 13317 195: ok 13318 195: ok 13319 195: ok 13320 195: ok 13321 195: ok 13322 195: ok 13323 195: ok 13324 195: ok 13325 195: ok 13326 195: ok 13327 195: ok 13328 195: ok 13329 195: ok 13330 195: ok 13331 195: ok 13332 195: ok 13333 195: ok 13334 195: ok 13335 195: ok 13336 195: ok 13337 195: ok 13338 195: ok 13339 195: ok 13340 195: ok 13341 195: ok 13342 195: ok 13343 195: ok 13344 195: ok 13345 195: ok 13346 195: ok 13347 195: ok 13348 195: ok 13349 195: ok 13350 195: ok 13351 195: ok 13352 195: ok 13353 195: ok 13354 195: ok 13355 195: ok 13356 195: ok 13357 195: ok 13358 195: ok 13359 195: ok 13360 195: ok 13361 195: ok 13362 195: ok 13363 195: ok 13364 195: ok 13365 195: ok 13366 195: ok 13367 195: ok 13368 195: ok 13369 195: ok 13370 195: ok 13371 195: ok 13372 195: ok 13373 195: ok 13374 195: ok 13375 195: ok 13376 195: ok 13377 195: ok 13378 195: ok 13379 195: ok 13380 195: ok 13381 195: ok 13382 195: ok 13383 195: ok 13384 195: ok 13385 195: ok 13386 195: ok 13387 195: ok 13388 195: ok 13389 195: ok 13390 195: ok 13391 195: ok 13392 195: ok 13393 195: ok 13394 195: ok 13395 195: ok 13396 195: ok 13397 195: ok 13398 195: ok 13399 195: ok 13400 195: ok 13401 195: ok 13402 195: ok 13403 195: ok 13404 195: ok 13405 195: ok 13406 195: ok 13407 195: ok 13408 195: ok 13409 195: ok 13410 195: ok 13411 195: ok 13412 195: ok 13413 195: ok 13414 195: ok 13415 195: ok 13416 195: ok 13417 195: ok 13418 195: ok 13419 195: ok 13420 195: ok 13421 195: ok 13422 195: ok 13423 195: ok 13424 195: ok 13425 195: ok 13426 195: ok 13427 195: ok 13428 195: ok 13429 195: ok 13430 195: ok 13431 195: ok 13432 195: ok 13433 195: ok 13434 195: ok 13435 195: ok 13436 195: ok 13437 195: ok 13438 195: ok 13439 195: ok 13440 195: ok 13441 195: ok 13442 195: ok 13443 195: ok 13444 195: ok 13445 195: ok 13446 195: ok 13447 195: ok 13448 195: ok 13449 195: ok 13450 195: ok 13451 195: ok 13452 195: ok 13453 195: ok 13454 195: ok 13455 195: ok 13456 195: ok 13457 195: ok 13458 195: ok 13459 195: ok 13460 195: ok 13461 195: ok 13462 195: ok 13463 195: ok 13464 195: ok 13465 195: ok 13466 195: ok 13467 195: ok 13468 195: ok 13469 195: ok 13470 195: ok 13471 195: ok 13472 195: ok 13473 195: ok 13474 195: ok 13475 195: ok 13476 195: ok 13477 195: ok 13478 195: ok 13479 195: ok 13480 195: ok 13481 195: ok 13482 195: ok 13483 195: ok 13484 195: ok 13485 195: ok 13486 195: ok 13487 195: ok 13488 195: ok 13489 195: ok 13490 195: ok 13491 195: ok 13492 195: ok 13493 195: ok 13494 195: ok 13495 195: ok 13496 195: ok 13497 195: ok 13498 195: ok 13499 195: ok 13500 195: ok 13501 195: ok 13502 195: ok 13503 195: ok 13504 195: ok 13505 195: ok 13506 195: ok 13507 195: ok 13508 195: ok 13509 195: ok 13510 195: ok 13511 195: ok 13512 195: ok 13513 195: ok 13514 195: ok 13515 195: ok 13516 195: ok 13517 195: ok 13518 195: ok 13519 195: ok 13520 195: ok 13521 195: ok 13522 195: ok 13523 195: ok 13524 195: ok 13525 195: ok 13526 195: ok 13527 195: ok 13528 195: ok 13529 195: ok 13530 195: ok 13531 195: ok 13532 195: ok 13533 195: ok 13534 195: ok 13535 195: ok 13536 195: ok 13537 195: ok 13538 195: ok 13539 195: ok 13540 195: ok 13541 195: ok 13542 195: ok 13543 195: ok 13544 195: ok 13545 195: ok 13546 195: ok 13547 195: ok 13548 195: ok 13549 195: ok 13550 195: ok 13551 195: ok 13552 195: ok 13553 195: ok 13554 195: ok 13555 195: ok 13556 195: ok 13557 195: ok 13558 195: ok 13559 195: ok 13560 195: ok 13561 195: ok 13562 195: ok 13563 195: ok 13564 195: ok 13565 195: ok 13566 195: ok 13567 195: ok 13568 195: ok 13569 195: ok 13570 195: ok 13571 195: ok 13572 195: ok 13573 195: ok 13574 195: ok 13575 195: ok 13576 195: ok 13577 195: ok 13578 195: ok 13579 195: ok 13580 195: ok 13581 195: ok 13582 195: ok 13583 195: ok 13584 195: ok 13585 195: ok 13586 195: ok 13587 195: ok 13588 195: ok 13589 195: ok 13590 195: ok 13591 195: ok 13592 195: ok 13593 195: ok 13594 195: ok 13595 195: ok 13596 195: ok 13597 195: ok 13598 195: ok 13599 195: ok 13600 195: ok 13601 195: ok 13602 195: ok 13603 195: ok 13604 195: ok 13605 195: ok 13606 195: ok 13607 195: ok 13608 195: ok 13609 195: ok 13610 195: ok 13611 195: ok 13612 195: ok 13613 195: ok 13614 195: ok 13615 195: ok 13616 195: ok 13617 195: ok 13618 195: ok 13619 195: ok 13620 195: ok 13621 195: ok 13622 195: ok 13623 195: ok 13624 195: ok 13625 195: ok 13626 195: ok 13627 195: ok 13628 195: ok 13629 195: ok 13630 195: ok 13631 195: ok 13632 195: ok 13633 195: ok 13634 195: ok 13635 195: ok 13636 195: ok 13637 195: ok 13638 195: ok 13639 195: ok 13640 195: ok 13641 195: ok 13642 195: ok 13643 195: ok 13644 195: ok 13645 195: ok 13646 195: ok 13647 195: ok 13648 195: ok 13649 195: ok 13650 195: ok 13651 195: ok 13652 195: ok 13653 195: ok 13654 195: ok 13655 195: ok 13656 195: ok 13657 195: ok 13658 195: ok 13659 195: ok 13660 195: ok 13661 195: ok 13662 195: ok 13663 195: ok 13664 195: ok 13665 195: ok 13666 195: ok 13667 195: ok 13668 195: ok 13669 195: ok 13670 195: ok 13671 195: ok 13672 195: ok 13673 195: ok 13674 195: ok 13675 195: ok 13676 195: ok 13677 195: ok 13678 195: ok 13679 195: ok 13680 195: ok 13681 195: ok 13682 195: ok 13683 195: ok 13684 195: ok 13685 195: ok 13686 195: ok 13687 195: ok 13688 195: ok 13689 195: ok 13690 195: ok 13691 195: ok 13692 195: ok 13693 195: ok 13694 195: ok 13695 195: ok 13696 195: ok 13697 195: ok 13698 195: ok 13699 195: ok 13700 195: ok 13701 195: ok 13702 195: ok 13703 195: ok 13704 195: ok 13705 195: ok 13706 195: ok 13707 195: ok 13708 195: ok 13709 195: ok 13710 195: ok 13711 195: ok 13712 195: ok 13713 195: ok 13714 195: ok 13715 195: ok 13716 195: ok 13717 195: ok 13718 195: ok 13719 195: ok 13720 195: ok 13721 195: ok 13722 195: ok 13723 195: ok 13724 195: ok 13725 195: ok 13726 195: ok 13727 195: ok 13728 195: ok 13729 195: ok 13730 195: ok 13731 195: ok 13732 195: ok 13733 195: ok 13734 195: ok 13735 195: ok 13736 195: ok 13737 195: ok 13738 195: ok 13739 195: ok 13740 195: ok 13741 195: ok 13742 195: ok 13743 195: ok 13744 195: ok 13745 195: ok 13746 195: ok 13747 195: ok 13748 195: ok 13749 195: ok 13750 195: ok 13751 195: ok 13752 195: ok 13753 195: ok 13754 195: ok 13755 195: ok 13756 195: ok 13757 195: ok 13758 195: ok 13759 195: ok 13760 195: ok 13761 195: ok 13762 195: ok 13763 195: ok 13764 195: ok 13765 195: ok 13766 195: ok 13767 195: ok 13768 195: ok 13769 195: ok 13770 195: ok 13771 195: ok 13772 195: ok 13773 195: ok 13774 195: ok 13775 195: ok 13776 195: ok 13777 195: ok 13778 195: ok 13779 195: ok 13780 195: ok 13781 195: ok 13782 195: ok 13783 195: ok 13784 195: ok 13785 195: ok 13786 195: ok 13787 195: ok 13788 195: ok 13789 195: ok 13790 195: ok 13791 195: ok 13792 195: ok 13793 195: ok 13794 195: ok 13795 195: ok 13796 195: ok 13797 195: ok 13798 195: ok 13799 195: ok 13800 195: ok 13801 195: ok 13802 195: ok 13803 195: ok 13804 195: ok 13805 195: ok 13806 195: ok 13807 195: ok 13808 195: ok 13809 195: ok 13810 195: ok 13811 195: ok 13812 195: ok 13813 195: ok 13814 195: ok 13815 195: ok 13816 195: ok 13817 195: ok 13818 195: ok 13819 195: ok 13820 195: ok 13821 195: ok 13822 195: ok 13823 195: ok 13824 195: ok 13825 195: ok 13826 195: ok 13827 195: ok 13828 195: ok 13829 195: ok 13830 195: ok 13831 195: ok 13832 195: ok 13833 195: ok 13834 195: ok 13835 195: ok 13836 195: ok 13837 195: ok 13838 195: ok 13839 195: ok 13840 195: ok 13841 195: ok 13842 195: ok 13843 195: ok 13844 195: ok 13845 195: ok 13846 195: ok 13847 195: ok 13848 195: ok 13849 195: ok 13850 195: ok 13851 195: ok 13852 195: ok 13853 195: ok 13854 195: ok 13855 195: ok 13856 195: ok 13857 195: ok 13858 195: ok 13859 195: ok 13860 195: ok 13861 195: ok 13862 195: ok 13863 195: ok 13864 195: ok 13865 195: ok 13866 195: ok 13867 195: ok 13868 195: ok 13869 195: ok 13870 195: ok 13871 195: ok 13872 195: ok 13873 195: ok 13874 195: ok 13875 195: ok 13876 195: ok 13877 195: ok 13878 195: ok 13879 195: ok 13880 195: ok 13881 195: ok 13882 195: ok 13883 195: ok 13884 195: ok 13885 195: ok 13886 195: ok 13887 195: ok 13888 195: ok 13889 195: ok 13890 195: ok 13891 195: ok 13892 195: ok 13893 195: ok 13894 195: ok 13895 195: ok 13896 195: ok 13897 195: ok 13898 195: ok 13899 195: ok 13900 195: ok 13901 195: ok 13902 195: ok 13903 195: ok 13904 195: ok 13905 195: ok 13906 195: ok 13907 195: ok 13908 195: ok 13909 195: ok 13910 195: ok 13911 195: ok 13912 195: ok 13913 195: ok 13914 195: ok 13915 195: ok 13916 195: ok 13917 195: ok 13918 195: ok 13919 195: ok 13920 195: ok 13921 195: ok 13922 195: ok 13923 195: ok 13924 195: ok 13925 195: ok 13926 195: ok 13927 195: ok 13928 195: ok 13929 195: ok 13930 195: ok 13931 195: ok 13932 195: ok 13933 195: ok 13934 195: ok 13935 195: ok 13936 195: ok 13937 195: ok 13938 195: ok 13939 195: ok 13940 195: ok 13941 195: ok 13942 195: ok 13943 195: ok 13944 195: ok 13945 195: ok 13946 195: ok 13947 195: ok 13948 195: ok 13949 195: ok 13950 195: ok 13951 195: ok 13952 195: ok 13953 195: ok 13954 195: ok 13955 195: ok 13956 195: ok 13957 195: ok 13958 195: ok 13959 195: ok 13960 195: ok 13961 195: ok 13962 195: ok 13963 195: ok 13964 195: ok 13965 195: ok 13966 195: ok 13967 195: ok 13968 195: ok 13969 195: ok 13970 195: ok 13971 195: ok 13972 195: ok 13973 195: ok 13974 195: ok 13975 195: ok 13976 195: ok 13977 195: ok 13978 195: ok 13979 195: ok 13980 195: ok 13981 195: ok 13982 195: ok 13983 195: ok 13984 195: ok 13985 195: ok 13986 195: ok 13987 195: ok 13988 195: ok 13989 195: ok 13990 195: ok 13991 195: ok 13992 195: ok 13993 195: ok 13994 195: ok 13995 195: ok 13996 195: ok 13997 195: ok 13998 195: ok 13999 195: ok 14000 195: # math: passed testArithmeticOperators 195: # math: entering testDistancesAnglesOrthogonality 195: ok 14001 195: ok 14002 195: ok 14003 195: ok 14004 195: ok 14005 195: ok 14006 195: ok 14007 195: ok 14008 195: ok 14009 195: ok 14010 195: ok 14011 195: ok 14012 195: ok 14013 195: ok 14014 195: ok 14015 195: ok 14016 195: ok 14017 195: ok 14018 195: ok 14019 195: ok 14020 195: ok 14021 195: ok 14022 195: ok 14023 195: ok 14024 195: ok 14025 195: ok 14026 195: ok 14027 195: ok 14028 195: ok 14029 195: ok 14030 195: ok 14031 195: ok 14032 195: ok 14033 195: ok 14034 195: ok 14035 195: ok 14036 195: ok 14037 195: ok 14038 195: ok 14039 195: ok 14040 195: ok 14041 195: ok 14042 195: ok 14043 195: ok 14044 195: ok 14045 195: ok 14046 195: ok 14047 195: ok 14048 195: ok 14049 195: ok 14050 195: ok 14051 195: ok 14052 195: ok 14053 195: ok 14054 195: ok 14055 195: ok 14056 195: ok 14057 195: ok 14058 195: ok 14059 195: ok 14060 195: ok 14061 195: ok 14062 195: ok 14063 195: ok 14064 195: ok 14065 195: ok 14066 195: ok 14067 195: ok 14068 195: ok 14069 195: ok 14070 195: ok 14071 195: ok 14072 195: ok 14073 195: ok 14074 195: ok 14075 195: ok 14076 195: ok 14077 195: ok 14078 195: ok 14079 195: ok 14080 195: ok 14081 195: ok 14082 195: ok 14083 195: ok 14084 195: ok 14085 195: ok 14086 195: ok 14087 195: ok 14088 195: ok 14089 195: ok 14090 195: ok 14091 195: ok 14092 195: ok 14093 195: ok 14094 195: ok 14095 195: ok 14096 195: ok 14097 195: ok 14098 195: ok 14099 195: ok 14100 195: ok 14101 195: ok 14102 195: ok 14103 195: ok 14104 195: ok 14105 195: ok 14106 195: ok 14107 195: ok 14108 195: ok 14109 195: ok 14110 195: ok 14111 195: ok 14112 195: ok 14113 195: ok 14114 195: ok 14115 195: ok 14116 195: ok 14117 195: ok 14118 195: ok 14119 195: ok 14120 195: ok 14121 195: ok 14122 195: ok 14123 195: ok 14124 195: ok 14125 195: ok 14126 195: ok 14127 195: ok 14128 195: ok 14129 195: ok 14130 195: ok 14131 195: ok 14132 195: ok 14133 195: ok 14134 195: ok 14135 195: ok 14136 195: ok 14137 195: ok 14138 195: ok 14139 195: ok 14140 195: ok 14141 195: ok 14142 195: ok 14143 195: ok 14144 195: ok 14145 195: ok 14146 195: ok 14147 195: ok 14148 195: ok 14149 195: ok 14150 195: ok 14151 195: ok 14152 195: ok 14153 195: ok 14154 195: ok 14155 195: ok 14156 195: ok 14157 195: ok 14158 195: ok 14159 195: ok 14160 195: ok 14161 195: ok 14162 195: ok 14163 195: ok 14164 195: ok 14165 195: ok 14166 195: ok 14167 195: ok 14168 195: ok 14169 195: ok 14170 195: ok 14171 195: ok 14172 195: ok 14173 195: ok 14174 195: ok 14175 195: ok 14176 195: ok 14177 195: ok 14178 195: ok 14179 195: ok 14180 195: ok 14181 195: ok 14182 195: ok 14183 195: ok 14184 195: ok 14185 195: ok 14186 195: ok 14187 195: ok 14188 195: ok 14189 195: ok 14190 195: ok 14191 195: ok 14192 195: ok 14193 195: ok 14194 195: ok 14195 195: ok 14196 195: ok 14197 195: ok 14198 195: ok 14199 195: ok 14200 195: ok 14201 195: ok 14202 195: ok 14203 195: ok 14204 195: ok 14205 195: ok 14206 195: ok 14207 195: ok 14208 195: ok 14209 195: ok 14210 195: ok 14211 195: ok 14212 195: ok 14213 195: ok 14214 195: ok 14215 195: ok 14216 195: ok 14217 195: ok 14218 195: ok 14219 195: ok 14220 195: ok 14221 195: ok 14222 195: ok 14223 195: ok 14224 195: ok 14225 195: ok 14226 195: ok 14227 195: ok 14228 195: ok 14229 195: ok 14230 195: ok 14231 195: ok 14232 195: ok 14233 195: ok 14234 195: ok 14235 195: ok 14236 195: ok 14237 195: ok 14238 195: ok 14239 195: ok 14240 195: ok 14241 195: ok 14242 195: ok 14243 195: ok 14244 195: ok 14245 195: ok 14246 195: ok 14247 195: ok 14248 195: ok 14249 195: ok 14250 195: ok 14251 195: ok 14252 195: ok 14253 195: ok 14254 195: ok 14255 195: ok 14256 195: ok 14257 195: ok 14258 195: ok 14259 195: ok 14260 195: ok 14261 195: ok 14262 195: ok 14263 195: ok 14264 195: ok 14265 195: ok 14266 195: ok 14267 195: ok 14268 195: ok 14269 195: ok 14270 195: ok 14271 195: ok 14272 195: ok 14273 195: ok 14274 195: ok 14275 195: ok 14276 195: ok 14277 195: ok 14278 195: ok 14279 195: ok 14280 195: ok 14281 195: ok 14282 195: ok 14283 195: ok 14284 195: ok 14285 195: ok 14286 195: ok 14287 195: ok 14288 195: ok 14289 195: ok 14290 195: ok 14291 195: ok 14292 195: ok 14293 195: ok 14294 195: ok 14295 195: ok 14296 195: ok 14297 195: ok 14298 195: ok 14299 195: ok 14300 195: ok 14301 195: ok 14302 195: ok 14303 195: ok 14304 195: ok 14305 195: ok 14306 195: ok 14307 195: ok 14308 195: ok 14309 195: ok 14310 195: ok 14311 195: ok 14312 195: ok 14313 195: ok 14314 195: ok 14315 195: ok 14316 195: ok 14317 195: ok 14318 195: ok 14319 195: ok 14320 195: ok 14321 195: ok 14322 195: ok 14323 195: ok 14324 195: ok 14325 195: ok 14326 195: ok 14327 195: ok 14328 195: ok 14329 195: ok 14330 195: ok 14331 195: ok 14332 195: ok 14333 195: ok 14334 195: ok 14335 195: ok 14336 195: ok 14337 195: ok 14338 195: ok 14339 195: ok 14340 195: ok 14341 195: ok 14342 195: ok 14343 195: ok 14344 195: ok 14345 195: ok 14346 195: ok 14347 195: ok 14348 195: ok 14349 195: ok 14350 195: ok 14351 195: ok 14352 195: ok 14353 195: ok 14354 195: ok 14355 195: ok 14356 195: ok 14357 195: ok 14358 195: ok 14359 195: ok 14360 195: ok 14361 195: ok 14362 195: ok 14363 195: ok 14364 195: ok 14365 195: ok 14366 195: ok 14367 195: ok 14368 195: ok 14369 195: ok 14370 195: ok 14371 195: ok 14372 195: ok 14373 195: ok 14374 195: ok 14375 195: ok 14376 195: ok 14377 195: ok 14378 195: ok 14379 195: ok 14380 195: ok 14381 195: ok 14382 195: ok 14383 195: ok 14384 195: ok 14385 195: ok 14386 195: ok 14387 195: ok 14388 195: ok 14389 195: ok 14390 195: ok 14391 195: ok 14392 195: ok 14393 195: ok 14394 195: ok 14395 195: ok 14396 195: ok 14397 195: ok 14398 195: ok 14399 195: ok 14400 195: ok 14401 195: ok 14402 195: ok 14403 195: ok 14404 195: ok 14405 195: ok 14406 195: ok 14407 195: ok 14408 195: ok 14409 195: ok 14410 195: ok 14411 195: ok 14412 195: ok 14413 195: ok 14414 195: ok 14415 195: ok 14416 195: ok 14417 195: ok 14418 195: ok 14419 195: ok 14420 195: ok 14421 195: ok 14422 195: ok 14423 195: ok 14424 195: ok 14425 195: ok 14426 195: ok 14427 195: ok 14428 195: ok 14429 195: ok 14430 195: ok 14431 195: ok 14432 195: ok 14433 195: ok 14434 195: ok 14435 195: ok 14436 195: ok 14437 195: ok 14438 195: ok 14439 195: ok 14440 195: ok 14441 195: ok 14442 195: ok 14443 195: ok 14444 195: ok 14445 195: ok 14446 195: ok 14447 195: ok 14448 195: ok 14449 195: ok 14450 195: ok 14451 195: ok 14452 195: ok 14453 195: ok 14454 195: ok 14455 195: ok 14456 195: ok 14457 195: ok 14458 195: ok 14459 195: ok 14460 195: ok 14461 195: ok 14462 195: ok 14463 195: ok 14464 195: ok 14465 195: ok 14466 195: ok 14467 195: ok 14468 195: ok 14469 195: ok 14470 195: ok 14471 195: ok 14472 195: ok 14473 195: ok 14474 195: ok 14475 195: ok 14476 195: ok 14477 195: ok 14478 195: ok 14479 195: ok 14480 195: ok 14481 195: ok 14482 195: ok 14483 195: ok 14484 195: ok 14485 195: ok 14486 195: ok 14487 195: ok 14488 195: ok 14489 195: ok 14490 195: ok 14491 195: ok 14492 195: ok 14493 195: ok 14494 195: ok 14495 195: ok 14496 195: ok 14497 195: ok 14498 195: ok 14499 195: ok 14500 195: ok 14501 195: ok 14502 195: ok 14503 195: ok 14504 195: ok 14505 195: ok 14506 195: ok 14507 195: ok 14508 195: ok 14509 195: ok 14510 195: ok 14511 195: ok 14512 195: ok 14513 195: ok 14514 195: ok 14515 195: ok 14516 195: ok 14517 195: ok 14518 195: ok 14519 195: ok 14520 195: ok 14521 195: ok 14522 195: ok 14523 195: ok 14524 195: ok 14525 195: ok 14526 195: ok 14527 195: ok 14528 195: ok 14529 195: ok 14530 195: ok 14531 195: ok 14532 195: ok 14533 195: ok 14534 195: ok 14535 195: ok 14536 195: ok 14537 195: ok 14538 195: ok 14539 195: ok 14540 195: ok 14541 195: ok 14542 195: ok 14543 195: ok 14544 195: ok 14545 195: ok 14546 195: ok 14547 195: ok 14548 195: ok 14549 195: ok 14550 195: ok 14551 195: ok 14552 195: ok 14553 195: ok 14554 195: ok 14555 195: ok 14556 195: ok 14557 195: ok 14558 195: ok 14559 195: ok 14560 195: ok 14561 195: ok 14562 195: ok 14563 195: ok 14564 195: ok 14565 195: ok 14566 195: ok 14567 195: ok 14568 195: ok 14569 195: ok 14570 195: ok 14571 195: ok 14572 195: ok 14573 195: ok 14574 195: ok 14575 195: ok 14576 195: ok 14577 195: ok 14578 195: ok 14579 195: ok 14580 195: ok 14581 195: ok 14582 195: ok 14583 195: ok 14584 195: ok 14585 195: ok 14586 195: ok 14587 195: ok 14588 195: ok 14589 195: ok 14590 195: ok 14591 195: ok 14592 195: ok 14593 195: ok 14594 195: ok 14595 195: ok 14596 195: ok 14597 195: ok 14598 195: ok 14599 195: ok 14600 195: ok 14601 195: ok 14602 195: ok 14603 195: ok 14604 195: ok 14605 195: ok 14606 195: ok 14607 195: ok 14608 195: ok 14609 195: ok 14610 195: ok 14611 195: ok 14612 195: ok 14613 195: ok 14614 195: ok 14615 195: ok 14616 195: ok 14617 195: ok 14618 195: ok 14619 195: ok 14620 195: ok 14621 195: ok 14622 195: ok 14623 195: ok 14624 195: ok 14625 195: ok 14626 195: ok 14627 195: ok 14628 195: ok 14629 195: ok 14630 195: ok 14631 195: ok 14632 195: ok 14633 195: ok 14634 195: ok 14635 195: ok 14636 195: ok 14637 195: ok 14638 195: ok 14639 195: ok 14640 195: ok 14641 195: ok 14642 195: ok 14643 195: ok 14644 195: ok 14645 195: ok 14646 195: ok 14647 195: ok 14648 195: ok 14649 195: ok 14650 195: ok 14651 195: ok 14652 195: ok 14653 195: ok 14654 195: ok 14655 195: ok 14656 195: ok 14657 195: ok 14658 195: ok 14659 195: ok 14660 195: ok 14661 195: ok 14662 195: ok 14663 195: ok 14664 195: ok 14665 195: ok 14666 195: ok 14667 195: ok 14668 195: ok 14669 195: ok 14670 195: ok 14671 195: ok 14672 195: ok 14673 195: ok 14674 195: ok 14675 195: ok 14676 195: ok 14677 195: ok 14678 195: ok 14679 195: ok 14680 195: ok 14681 195: ok 14682 195: ok 14683 195: ok 14684 195: ok 14685 195: ok 14686 195: ok 14687 195: ok 14688 195: ok 14689 195: ok 14690 195: ok 14691 195: ok 14692 195: ok 14693 195: ok 14694 195: ok 14695 195: ok 14696 195: ok 14697 195: ok 14698 195: ok 14699 195: ok 14700 195: ok 14701 195: ok 14702 195: ok 14703 195: ok 14704 195: ok 14705 195: ok 14706 195: ok 14707 195: ok 14708 195: ok 14709 195: ok 14710 195: ok 14711 195: ok 14712 195: ok 14713 195: ok 14714 195: ok 14715 195: ok 14716 195: ok 14717 195: ok 14718 195: ok 14719 195: ok 14720 195: ok 14721 195: ok 14722 195: ok 14723 195: ok 14724 195: ok 14725 195: ok 14726 195: ok 14727 195: ok 14728 195: ok 14729 195: ok 14730 195: ok 14731 195: ok 14732 195: ok 14733 195: ok 14734 195: ok 14735 195: ok 14736 195: ok 14737 195: ok 14738 195: ok 14739 195: ok 14740 195: ok 14741 195: ok 14742 195: ok 14743 195: ok 14744 195: ok 14745 195: ok 14746 195: ok 14747 195: ok 14748 195: ok 14749 195: ok 14750 195: ok 14751 195: ok 14752 195: ok 14753 195: ok 14754 195: ok 14755 195: ok 14756 195: ok 14757 195: ok 14758 195: ok 14759 195: ok 14760 195: ok 14761 195: ok 14762 195: ok 14763 195: ok 14764 195: ok 14765 195: ok 14766 195: ok 14767 195: ok 14768 195: ok 14769 195: ok 14770 195: ok 14771 195: ok 14772 195: ok 14773 195: ok 14774 195: ok 14775 195: ok 14776 195: ok 14777 195: ok 14778 195: ok 14779 195: ok 14780 195: ok 14781 195: ok 14782 195: ok 14783 195: ok 14784 195: ok 14785 195: ok 14786 195: ok 14787 195: ok 14788 195: ok 14789 195: ok 14790 195: ok 14791 195: ok 14792 195: ok 14793 195: ok 14794 195: ok 14795 195: ok 14796 195: ok 14797 195: ok 14798 195: ok 14799 195: ok 14800 195: ok 14801 195: ok 14802 195: ok 14803 195: ok 14804 195: ok 14805 195: ok 14806 195: ok 14807 195: ok 14808 195: ok 14809 195: ok 14810 195: ok 14811 195: ok 14812 195: ok 14813 195: ok 14814 195: ok 14815 195: ok 14816 195: ok 14817 195: ok 14818 195: ok 14819 195: ok 14820 195: ok 14821 195: ok 14822 195: ok 14823 195: ok 14824 195: ok 14825 195: ok 14826 195: ok 14827 195: ok 14828 195: ok 14829 195: ok 14830 195: ok 14831 195: ok 14832 195: ok 14833 195: ok 14834 195: ok 14835 195: ok 14836 195: ok 14837 195: ok 14838 195: ok 14839 195: ok 14840 195: ok 14841 195: ok 14842 195: ok 14843 195: ok 14844 195: ok 14845 195: ok 14846 195: ok 14847 195: ok 14848 195: ok 14849 195: ok 14850 195: ok 14851 195: ok 14852 195: ok 14853 195: ok 14854 195: ok 14855 195: ok 14856 195: ok 14857 195: ok 14858 195: ok 14859 195: ok 14860 195: ok 14861 195: ok 14862 195: ok 14863 195: ok 14864 195: ok 14865 195: ok 14866 195: ok 14867 195: ok 14868 195: ok 14869 195: ok 14870 195: ok 14871 195: ok 14872 195: ok 14873 195: ok 14874 195: ok 14875 195: ok 14876 195: ok 14877 195: ok 14878 195: ok 14879 195: ok 14880 195: ok 14881 195: ok 14882 195: ok 14883 195: ok 14884 195: ok 14885 195: ok 14886 195: ok 14887 195: ok 14888 195: ok 14889 195: ok 14890 195: ok 14891 195: ok 14892 195: ok 14893 195: ok 14894 195: ok 14895 195: ok 14896 195: ok 14897 195: ok 14898 195: ok 14899 195: ok 14900 195: ok 14901 195: ok 14902 195: ok 14903 195: ok 14904 195: ok 14905 195: ok 14906 195: ok 14907 195: ok 14908 195: ok 14909 195: ok 14910 195: ok 14911 195: ok 14912 195: ok 14913 195: ok 14914 195: ok 14915 195: ok 14916 195: ok 14917 195: ok 14918 195: ok 14919 195: ok 14920 195: ok 14921 195: ok 14922 195: ok 14923 195: ok 14924 195: ok 14925 195: ok 14926 195: ok 14927 195: ok 14928 195: ok 14929 195: ok 14930 195: ok 14931 195: ok 14932 195: ok 14933 195: ok 14934 195: ok 14935 195: ok 14936 195: ok 14937 195: ok 14938 195: ok 14939 195: ok 14940 195: ok 14941 195: ok 14942 195: ok 14943 195: ok 14944 195: ok 14945 195: ok 14946 195: ok 14947 195: ok 14948 195: ok 14949 195: ok 14950 195: ok 14951 195: ok 14952 195: ok 14953 195: ok 14954 195: ok 14955 195: ok 14956 195: ok 14957 195: ok 14958 195: ok 14959 195: ok 14960 195: ok 14961 195: ok 14962 195: ok 14963 195: ok 14964 195: ok 14965 195: ok 14966 195: ok 14967 195: ok 14968 195: ok 14969 195: ok 14970 195: ok 14971 195: ok 14972 195: ok 14973 195: ok 14974 195: ok 14975 195: ok 14976 195: ok 14977 195: ok 14978 195: ok 14979 195: ok 14980 195: ok 14981 195: ok 14982 195: ok 14983 195: ok 14984 195: ok 14985 195: ok 14986 195: ok 14987 195: ok 14988 195: ok 14989 195: ok 14990 195: ok 14991 195: ok 14992 195: ok 14993 195: ok 14994 195: ok 14995 195: ok 14996 195: ok 14997 195: ok 14998 195: ok 14999 195: ok 15000 195: ok 15001 195: ok 15002 195: ok 15003 195: ok 15004 195: ok 15005 195: ok 15006 195: ok 15007 195: ok 15008 195: ok 15009 195: ok 15010 195: ok 15011 195: ok 15012 195: ok 15013 195: ok 15014 195: ok 15015 195: ok 15016 195: ok 15017 195: ok 15018 195: ok 15019 195: ok 15020 195: ok 15021 195: ok 15022 195: ok 15023 195: ok 15024 195: ok 15025 195: ok 15026 195: ok 15027 195: ok 15028 195: ok 15029 195: ok 15030 195: ok 15031 195: ok 15032 195: ok 15033 195: ok 15034 195: ok 15035 195: ok 15036 195: ok 15037 195: ok 15038 195: ok 15039 195: ok 15040 195: ok 15041 195: ok 15042 195: ok 15043 195: ok 15044 195: ok 15045 195: ok 15046 195: ok 15047 195: ok 15048 195: ok 15049 195: ok 15050 195: ok 15051 195: ok 15052 195: ok 15053 195: ok 15054 195: ok 15055 195: ok 15056 195: ok 15057 195: ok 15058 195: ok 15059 195: ok 15060 195: ok 15061 195: ok 15062 195: ok 15063 195: ok 15064 195: ok 15065 195: ok 15066 195: ok 15067 195: ok 15068 195: ok 15069 195: ok 15070 195: ok 15071 195: ok 15072 195: ok 15073 195: ok 15074 195: ok 15075 195: ok 15076 195: ok 15077 195: ok 15078 195: ok 15079 195: ok 15080 195: ok 15081 195: ok 15082 195: ok 15083 195: ok 15084 195: ok 15085 195: ok 15086 195: ok 15087 195: ok 15088 195: ok 15089 195: ok 15090 195: ok 15091 195: ok 15092 195: ok 15093 195: ok 15094 195: ok 15095 195: ok 15096 195: ok 15097 195: ok 15098 195: ok 15099 195: ok 15100 195: ok 15101 195: ok 15102 195: ok 15103 195: ok 15104 195: ok 15105 195: ok 15106 195: ok 15107 195: ok 15108 195: ok 15109 195: ok 15110 195: ok 15111 195: ok 15112 195: ok 15113 195: ok 15114 195: ok 15115 195: ok 15116 195: ok 15117 195: ok 15118 195: ok 15119 195: ok 15120 195: ok 15121 195: ok 15122 195: ok 15123 195: ok 15124 195: ok 15125 195: ok 15126 195: ok 15127 195: ok 15128 195: ok 15129 195: ok 15130 195: ok 15131 195: ok 15132 195: ok 15133 195: ok 15134 195: ok 15135 195: ok 15136 195: ok 15137 195: ok 15138 195: ok 15139 195: ok 15140 195: ok 15141 195: ok 15142 195: ok 15143 195: ok 15144 195: ok 15145 195: ok 15146 195: ok 15147 195: ok 15148 195: ok 15149 195: ok 15150 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ok 15222 195: ok 15223 195: ok 15224 195: ok 15225 195: ok 15226 195: ok 15227 195: ok 15228 195: ok 15229 195: ok 15230 195: ok 15231 195: ok 15232 195: ok 15233 195: ok 15234 195: ok 15235 195: ok 15236 195: ok 15237 195: ok 15238 195: ok 15239 195: ok 15240 195: ok 15241 195: ok 15242 195: ok 15243 195: ok 15244 195: ok 15245 195: ok 15246 195: ok 15247 195: ok 15248 195: ok 15249 195: ok 15250 195: ok 15251 195: ok 15252 195: ok 15253 195: ok 15254 195: ok 15255 195: ok 15256 195: ok 15257 195: ok 15258 195: ok 15259 195: ok 15260 195: ok 15261 195: ok 15262 195: ok 15263 195: ok 15264 195: ok 15265 195: ok 15266 195: ok 15267 195: ok 15268 195: ok 15269 195: ok 15270 195: ok 15271 195: ok 15272 195: ok 15273 195: ok 15274 195: ok 15275 195: ok 15276 195: ok 15277 195: ok 15278 195: ok 15279 195: ok 15280 195: ok 15281 195: ok 15282 195: ok 15283 195: ok 15284 195: ok 15285 195: ok 15286 195: ok 15287 195: ok 15288 195: ok 15289 195: ok 15290 195: ok 15291 195: ok 15292 195: ok 15293 195: ok 15294 195: ok 15295 195: ok 15296 195: ok 15297 195: ok 15298 195: ok 15299 195: ok 15300 195: ok 15301 195: ok 15302 195: ok 15303 195: ok 15304 195: ok 15305 195: ok 15306 195: ok 15307 195: ok 15308 195: ok 15309 195: ok 15310 195: ok 15311 195: ok 15312 195: ok 15313 195: ok 15314 195: ok 15315 195: ok 15316 195: ok 15317 195: ok 15318 195: ok 15319 195: ok 15320 195: ok 15321 195: ok 15322 195: ok 15323 195: ok 15324 195: ok 15325 195: ok 15326 195: ok 15327 195: ok 15328 195: ok 15329 195: ok 15330 195: ok 15331 195: ok 15332 195: ok 15333 195: ok 15334 195: ok 15335 195: ok 15336 195: ok 15337 195: ok 15338 195: ok 15339 195: ok 15340 195: ok 15341 195: ok 15342 195: ok 15343 195: ok 15344 195: ok 15345 195: ok 15346 195: ok 15347 195: ok 15348 195: ok 15349 195: ok 15350 195: ok 15351 195: ok 15352 195: ok 15353 195: ok 15354 195: ok 15355 195: ok 15356 195: ok 15357 195: ok 15358 195: ok 15359 195: ok 15360 195: ok 15361 195: ok 15362 195: ok 15363 195: ok 15364 195: ok 15365 195: ok 15366 195: ok 15367 195: ok 15368 195: ok 15369 195: ok 15370 195: ok 15371 195: ok 15372 195: ok 15373 195: ok 15374 195: ok 15375 195: ok 15376 195: ok 15377 195: ok 15378 195: ok 15379 195: ok 15380 195: ok 15381 195: ok 15382 195: ok 15383 195: ok 15384 195: ok 15385 195: ok 15386 195: ok 15387 195: ok 15388 195: ok 15389 195: ok 15390 195: ok 15391 195: ok 15392 195: ok 15393 195: ok 15394 195: ok 15395 195: ok 15396 195: ok 15397 195: ok 15398 195: ok 15399 195: ok 15400 195: ok 15401 195: ok 15402 195: ok 15403 195: ok 15404 195: ok 15405 195: ok 15406 195: ok 15407 195: ok 15408 195: ok 15409 195: ok 15410 195: ok 15411 195: ok 15412 195: ok 15413 195: ok 15414 195: ok 15415 195: ok 15416 195: ok 15417 195: ok 15418 195: ok 15419 195: ok 15420 195: ok 15421 195: ok 15422 195: ok 15423 195: ok 15424 195: ok 15425 195: ok 15426 195: ok 15427 195: ok 15428 195: ok 15429 195: ok 15430 195: ok 15431 195: ok 15432 195: ok 15433 195: ok 15434 195: ok 15435 195: ok 15436 195: ok 15437 195: ok 15438 195: ok 15439 195: ok 15440 195: ok 15441 195: ok 15442 195: ok 15443 195: ok 15444 195: ok 15445 195: ok 15446 195: ok 15447 195: ok 15448 195: ok 15449 195: ok 15450 195: ok 15451 195: ok 15452 195: ok 15453 195: ok 15454 195: ok 15455 195: ok 15456 195: ok 15457 195: ok 15458 195: ok 15459 195: ok 15460 195: ok 15461 195: ok 15462 195: ok 15463 195: ok 15464 195: ok 15465 195: ok 15466 195: ok 15467 195: ok 15468 195: ok 15469 195: ok 15470 195: ok 15471 195: ok 15472 195: ok 15473 195: ok 15474 195: ok 15475 195: ok 15476 195: ok 15477 195: ok 15478 195: ok 15479 195: ok 15480 195: ok 15481 195: ok 15482 195: ok 15483 195: ok 15484 195: ok 15485 195: ok 15486 195: ok 15487 195: ok 15488 195: ok 15489 195: ok 15490 195: ok 15491 195: ok 15492 195: ok 15493 195: ok 15494 195: ok 15495 195: ok 15496 195: ok 15497 195: ok 15498 195: ok 15499 195: ok 15500 195: ok 15501 195: ok 15502 195: ok 15503 195: ok 15504 195: ok 15505 195: ok 15506 195: ok 15507 195: ok 15508 195: ok 15509 195: ok 15510 195: ok 15511 195: ok 15512 195: ok 15513 195: ok 15514 195: ok 15515 195: ok 15516 195: ok 15517 195: ok 15518 195: ok 15519 195: ok 15520 195: ok 15521 195: ok 15522 195: ok 15523 195: ok 15524 195: ok 15525 195: ok 15526 195: ok 15527 195: ok 15528 195: ok 15529 195: ok 15530 195: ok 15531 195: ok 15532 195: ok 15533 195: ok 15534 195: ok 15535 195: ok 15536 195: ok 15537 195: ok 15538 195: ok 15539 195: ok 15540 195: ok 15541 195: ok 15542 195: ok 15543 195: ok 15544 195: ok 15545 195: ok 15546 195: ok 15547 195: ok 15548 195: ok 15549 195: ok 15550 195: ok 15551 195: ok 15552 195: ok 15553 195: ok 15554 195: ok 15555 195: ok 15556 195: ok 15557 195: ok 15558 195: ok 15559 195: ok 15560 195: ok 15561 195: ok 15562 195: ok 15563 195: ok 15564 195: ok 15565 195: ok 15566 195: ok 15567 195: ok 15568 195: ok 15569 195: ok 15570 195: ok 15571 195: ok 15572 195: ok 15573 195: ok 15574 195: ok 15575 195: ok 15576 195: ok 15577 195: ok 15578 195: ok 15579 195: ok 15580 195: ok 15581 195: ok 15582 195: ok 15583 195: ok 15584 195: ok 15585 195: ok 15586 195: ok 15587 195: ok 15588 195: ok 15589 195: ok 15590 195: ok 15591 195: ok 15592 195: ok 15593 195: ok 15594 195: ok 15595 195: ok 15596 195: ok 15597 195: ok 15598 195: ok 15599 195: ok 15600 195: ok 15601 195: ok 15602 195: ok 15603 195: ok 15604 195: ok 15605 195: ok 15606 195: ok 15607 195: ok 15608 195: ok 15609 195: ok 15610 195: ok 15611 195: ok 15612 195: ok 15613 195: ok 15614 195: ok 15615 195: ok 15616 195: ok 15617 195: ok 15618 195: ok 15619 195: ok 15620 195: ok 15621 195: ok 15622 195: ok 15623 195: ok 15624 195: ok 15625 195: ok 15626 195: ok 15627 195: ok 15628 195: ok 15629 195: ok 15630 195: ok 15631 195: ok 15632 195: ok 15633 195: ok 15634 195: ok 15635 195: ok 15636 195: ok 15637 195: ok 15638 195: ok 15639 195: ok 15640 195: ok 15641 195: ok 15642 195: ok 15643 195: ok 15644 195: ok 15645 195: ok 15646 195: ok 15647 195: ok 15648 195: ok 15649 195: ok 15650 195: ok 15651 195: ok 15652 195: ok 15653 195: ok 15654 195: ok 15655 195: ok 15656 195: ok 15657 195: ok 15658 195: ok 15659 195: ok 15660 195: ok 15661 195: ok 15662 195: ok 15663 195: ok 15664 195: ok 15665 195: ok 15666 195: ok 15667 195: ok 15668 195: ok 15669 195: ok 15670 195: ok 15671 195: ok 15672 195: ok 15673 195: ok 15674 195: ok 15675 195: ok 15676 195: ok 15677 195: ok 15678 195: ok 15679 195: ok 15680 195: ok 15681 195: ok 15682 195: ok 15683 195: ok 15684 195: ok 15685 195: ok 15686 195: ok 15687 195: ok 15688 195: ok 15689 195: ok 15690 195: ok 15691 195: ok 15692 195: ok 15693 195: ok 15694 195: ok 15695 195: ok 15696 195: ok 15697 195: ok 15698 195: ok 15699 195: ok 15700 195: ok 15701 195: ok 15702 195: ok 15703 195: ok 15704 195: ok 15705 195: ok 15706 195: ok 15707 195: ok 15708 195: ok 15709 195: ok 15710 195: ok 15711 195: ok 15712 195: ok 15713 195: ok 15714 195: ok 15715 195: ok 15716 195: ok 15717 195: ok 15718 195: ok 15719 195: ok 15720 195: ok 15721 195: ok 15722 195: ok 15723 195: ok 15724 195: ok 15725 195: ok 15726 195: ok 15727 195: ok 15728 195: ok 15729 195: ok 15730 195: ok 15731 195: ok 15732 195: ok 15733 195: ok 15734 195: ok 15735 195: ok 15736 195: ok 15737 195: ok 15738 195: ok 15739 195: ok 15740 195: ok 15741 195: ok 15742 195: ok 15743 195: ok 15744 195: ok 15745 195: ok 15746 195: ok 15747 195: ok 15748 195: ok 15749 195: ok 15750 195: ok 15751 195: ok 15752 195: ok 15753 195: ok 15754 195: ok 15755 195: ok 15756 195: ok 15757 195: ok 15758 195: ok 15759 195: ok 15760 195: ok 15761 195: ok 15762 195: ok 15763 195: ok 15764 195: ok 15765 195: ok 15766 195: ok 15767 195: ok 15768 195: ok 15769 195: ok 15770 195: ok 15771 195: ok 15772 195: ok 15773 195: ok 15774 195: ok 15775 195: ok 15776 195: ok 15777 195: ok 15778 195: ok 15779 195: ok 15780 195: ok 15781 195: ok 15782 195: ok 15783 195: ok 15784 195: ok 15785 195: ok 15786 195: ok 15787 195: ok 15788 195: ok 15789 195: ok 15790 195: ok 15791 195: ok 15792 195: ok 15793 195: ok 15794 195: ok 15795 195: ok 15796 195: ok 15797 195: ok 15798 195: ok 15799 195: ok 15800 195: ok 15801 195: ok 15802 195: ok 15803 195: ok 15804 195: ok 15805 195: ok 15806 195: ok 15807 195: ok 15808 195: ok 15809 195: ok 15810 195: ok 15811 195: ok 15812 195: ok 15813 195: ok 15814 195: ok 15815 195: ok 15816 195: ok 15817 195: ok 15818 195: ok 15819 195: ok 15820 195: ok 15821 195: ok 15822 195: ok 15823 195: ok 15824 195: ok 15825 195: ok 15826 195: ok 15827 195: ok 15828 195: ok 15829 195: ok 15830 195: ok 15831 195: ok 15832 195: ok 15833 195: ok 15834 195: ok 15835 195: ok 15836 195: ok 15837 195: ok 15838 195: ok 15839 195: ok 15840 195: ok 15841 195: ok 15842 195: ok 15843 195: ok 15844 195: ok 15845 195: ok 15846 195: ok 15847 195: ok 15848 195: ok 15849 195: ok 15850 195: ok 15851 195: ok 15852 195: ok 15853 195: ok 15854 195: ok 15855 195: ok 15856 195: ok 15857 195: ok 15858 195: ok 15859 195: ok 15860 195: ok 15861 195: ok 15862 195: ok 15863 195: ok 15864 195: ok 15865 195: ok 15866 195: ok 15867 195: ok 15868 195: ok 15869 195: ok 15870 195: ok 15871 195: ok 15872 195: ok 15873 195: ok 15874 195: ok 15875 195: ok 15876 195: ok 15877 195: ok 15878 195: ok 15879 195: ok 15880 195: ok 15881 195: ok 15882 195: ok 15883 195: ok 15884 195: ok 15885 195: ok 15886 195: ok 15887 195: ok 15888 195: ok 15889 195: ok 15890 195: ok 15891 195: ok 15892 195: ok 15893 195: ok 15894 195: ok 15895 195: ok 15896 195: ok 15897 195: ok 15898 195: ok 15899 195: ok 15900 195: ok 15901 195: ok 15902 195: ok 15903 195: ok 15904 195: ok 15905 195: ok 15906 195: ok 15907 195: ok 15908 195: ok 15909 195: ok 15910 195: ok 15911 195: ok 15912 195: ok 15913 195: ok 15914 195: ok 15915 195: ok 15916 195: ok 15917 195: ok 15918 195: ok 15919 195: ok 15920 195: ok 15921 195: ok 15922 195: ok 15923 195: ok 15924 195: ok 15925 195: ok 15926 195: ok 15927 195: ok 15928 195: ok 15929 195: ok 15930 195: ok 15931 195: ok 15932 195: ok 15933 195: ok 15934 195: ok 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ok 16506 195: ok 16507 195: ok 16508 195: ok 16509 195: ok 16510 195: ok 16511 195: ok 16512 195: ok 16513 195: ok 16514 195: ok 16515 195: ok 16516 195: ok 16517 195: ok 16518 195: ok 16519 195: ok 16520 195: ok 16521 195: ok 16522 195: ok 16523 195: ok 16524 195: ok 16525 195: ok 16526 195: ok 16527 195: ok 16528 195: ok 16529 195: ok 16530 195: ok 16531 195: ok 16532 195: ok 16533 195: ok 16534 195: ok 16535 195: ok 16536 195: ok 16537 195: ok 16538 195: ok 16539 195: ok 16540 195: ok 16541 195: ok 16542 195: ok 16543 195: ok 16544 195: ok 16545 195: ok 16546 195: ok 16547 195: ok 16548 195: ok 16549 195: ok 16550 195: ok 16551 195: ok 16552 195: ok 16553 195: ok 16554 195: ok 16555 195: ok 16556 195: ok 16557 195: ok 16558 195: ok 16559 195: ok 16560 195: ok 16561 195: ok 16562 195: ok 16563 195: ok 16564 195: ok 16565 195: ok 16566 195: ok 16567 195: ok 16568 195: ok 16569 195: ok 16570 195: ok 16571 195: ok 16572 195: ok 16573 195: ok 16574 195: ok 16575 195: ok 16576 195: ok 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16791 195: ok 16792 195: ok 16793 195: ok 16794 195: ok 16795 195: ok 16796 195: ok 16797 195: ok 16798 195: ok 16799 195: ok 16800 195: ok 16801 195: ok 16802 195: ok 16803 195: ok 16804 195: ok 16805 195: ok 16806 195: ok 16807 195: ok 16808 195: ok 16809 195: ok 16810 195: ok 16811 195: ok 16812 195: ok 16813 195: ok 16814 195: ok 16815 195: ok 16816 195: ok 16817 195: ok 16818 195: ok 16819 195: ok 16820 195: ok 16821 195: ok 16822 195: ok 16823 195: ok 16824 195: ok 16825 195: ok 16826 195: ok 16827 195: ok 16828 195: ok 16829 195: ok 16830 195: ok 16831 195: ok 16832 195: ok 16833 195: ok 16834 195: ok 16835 195: ok 16836 195: ok 16837 195: ok 16838 195: ok 16839 195: ok 16840 195: ok 16841 195: ok 16842 195: ok 16843 195: ok 16844 195: ok 16845 195: ok 16846 195: ok 16847 195: ok 16848 195: ok 16849 195: ok 16850 195: ok 16851 195: ok 16852 195: ok 16853 195: ok 16854 195: ok 16855 195: ok 16856 195: ok 16857 195: ok 16858 195: ok 16859 195: ok 16860 195: ok 16861 195: ok 16862 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ok 16934 195: ok 16935 195: ok 16936 195: ok 16937 195: ok 16938 195: ok 16939 195: ok 16940 195: ok 16941 195: ok 16942 195: ok 16943 195: ok 16944 195: ok 16945 195: ok 16946 195: ok 16947 195: ok 16948 195: ok 16949 195: ok 16950 195: ok 16951 195: ok 16952 195: ok 16953 195: ok 16954 195: ok 16955 195: ok 16956 195: ok 16957 195: ok 16958 195: ok 16959 195: ok 16960 195: ok 16961 195: ok 16962 195: ok 16963 195: ok 16964 195: ok 16965 195: ok 16966 195: ok 16967 195: ok 16968 195: ok 16969 195: ok 16970 195: ok 16971 195: ok 16972 195: ok 16973 195: ok 16974 195: ok 16975 195: ok 16976 195: ok 16977 195: ok 16978 195: ok 16979 195: ok 16980 195: ok 16981 195: ok 16982 195: ok 16983 195: ok 16984 195: ok 16985 195: ok 16986 195: ok 16987 195: ok 16988 195: ok 16989 195: ok 16990 195: ok 16991 195: ok 16992 195: ok 16993 195: ok 16994 195: ok 16995 195: ok 16996 195: ok 16997 195: ok 16998 195: ok 16999 195: ok 17000 195: ok 17001 195: ok 17002 195: ok 17003 195: ok 17004 195: ok 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ok 17148 195: ok 17149 195: ok 17150 195: ok 17151 195: ok 17152 195: ok 17153 195: ok 17154 195: ok 17155 195: ok 17156 195: ok 17157 195: ok 17158 195: ok 17159 195: ok 17160 195: ok 17161 195: ok 17162 195: ok 17163 195: ok 17164 195: ok 17165 195: ok 17166 195: ok 17167 195: ok 17168 195: ok 17169 195: ok 17170 195: ok 17171 195: ok 17172 195: ok 17173 195: ok 17174 195: ok 17175 195: ok 17176 195: ok 17177 195: ok 17178 195: ok 17179 195: ok 17180 195: ok 17181 195: ok 17182 195: ok 17183 195: ok 17184 195: ok 17185 195: ok 17186 195: ok 17187 195: ok 17188 195: ok 17189 195: ok 17190 195: ok 17191 195: ok 17192 195: ok 17193 195: ok 17194 195: ok 17195 195: ok 17196 195: ok 17197 195: ok 17198 195: ok 17199 195: ok 17200 195: ok 17201 195: ok 17202 195: ok 17203 195: ok 17204 195: ok 17205 195: ok 17206 195: ok 17207 195: ok 17208 195: ok 17209 195: ok 17210 195: ok 17211 195: ok 17212 195: ok 17213 195: ok 17214 195: ok 17215 195: ok 17216 195: ok 17217 195: ok 17218 195: ok 17219 195: ok 17220 195: ok 17221 195: ok 17222 195: ok 17223 195: ok 17224 195: ok 17225 195: ok 17226 195: ok 17227 195: ok 17228 195: ok 17229 195: ok 17230 195: ok 17231 195: ok 17232 195: ok 17233 195: ok 17234 195: ok 17235 195: ok 17236 195: ok 17237 195: ok 17238 195: ok 17239 195: ok 17240 195: ok 17241 195: ok 17242 195: ok 17243 195: ok 17244 195: ok 17245 195: ok 17246 195: ok 17247 195: ok 17248 195: ok 17249 195: ok 17250 195: ok 17251 195: ok 17252 195: ok 17253 195: ok 17254 195: ok 17255 195: ok 17256 195: ok 17257 195: ok 17258 195: ok 17259 195: ok 17260 195: ok 17261 195: ok 17262 195: ok 17263 195: ok 17264 195: ok 17265 195: ok 17266 195: ok 17267 195: ok 17268 195: ok 17269 195: ok 17270 195: ok 17271 195: ok 17272 195: ok 17273 195: ok 17274 195: ok 17275 195: ok 17276 195: ok 17277 195: ok 17278 195: ok 17279 195: ok 17280 195: ok 17281 195: ok 17282 195: ok 17283 195: ok 17284 195: ok 17285 195: ok 17286 195: ok 17287 195: ok 17288 195: ok 17289 195: ok 17290 195: ok 17291 195: ok 17292 195: ok 17293 195: ok 17294 195: ok 17295 195: ok 17296 195: ok 17297 195: ok 17298 195: ok 17299 195: ok 17300 195: ok 17301 195: ok 17302 195: ok 17303 195: ok 17304 195: ok 17305 195: ok 17306 195: ok 17307 195: ok 17308 195: ok 17309 195: ok 17310 195: ok 17311 195: ok 17312 195: ok 17313 195: ok 17314 195: ok 17315 195: ok 17316 195: ok 17317 195: ok 17318 195: ok 17319 195: ok 17320 195: ok 17321 195: ok 17322 195: ok 17323 195: ok 17324 195: ok 17325 195: ok 17326 195: ok 17327 195: ok 17328 195: ok 17329 195: ok 17330 195: ok 17331 195: ok 17332 195: ok 17333 195: ok 17334 195: ok 17335 195: ok 17336 195: ok 17337 195: ok 17338 195: ok 17339 195: ok 17340 195: ok 17341 195: ok 17342 195: ok 17343 195: ok 17344 195: ok 17345 195: ok 17346 195: ok 17347 195: ok 17348 195: ok 17349 195: ok 17350 195: ok 17351 195: ok 17352 195: ok 17353 195: ok 17354 195: ok 17355 195: ok 17356 195: ok 17357 195: ok 17358 195: ok 17359 195: ok 17360 195: ok 17361 195: ok 17362 195: ok 17363 195: ok 17364 195: ok 17365 195: ok 17366 195: ok 17367 195: ok 17368 195: ok 17369 195: ok 17370 195: ok 17371 195: ok 17372 195: ok 17373 195: ok 17374 195: ok 17375 195: ok 17376 195: ok 17377 195: ok 17378 195: ok 17379 195: ok 17380 195: ok 17381 195: ok 17382 195: ok 17383 195: ok 17384 195: ok 17385 195: ok 17386 195: ok 17387 195: ok 17388 195: ok 17389 195: ok 17390 195: ok 17391 195: ok 17392 195: ok 17393 195: ok 17394 195: ok 17395 195: ok 17396 195: ok 17397 195: ok 17398 195: ok 17399 195: ok 17400 195: ok 17401 195: ok 17402 195: ok 17403 195: ok 17404 195: ok 17405 195: ok 17406 195: ok 17407 195: ok 17408 195: ok 17409 195: ok 17410 195: ok 17411 195: ok 17412 195: ok 17413 195: ok 17414 195: ok 17415 195: ok 17416 195: ok 17417 195: ok 17418 195: ok 17419 195: ok 17420 195: ok 17421 195: ok 17422 195: ok 17423 195: ok 17424 195: ok 17425 195: ok 17426 195: ok 17427 195: ok 17428 195: ok 17429 195: ok 17430 195: ok 17431 195: ok 17432 195: ok 17433 195: ok 17434 195: ok 17435 195: ok 17436 195: ok 17437 195: ok 17438 195: ok 17439 195: ok 17440 195: ok 17441 195: ok 17442 195: ok 17443 195: ok 17444 195: ok 17445 195: ok 17446 195: ok 17447 195: ok 17448 195: ok 17449 195: ok 17450 195: ok 17451 195: ok 17452 195: ok 17453 195: ok 17454 195: ok 17455 195: ok 17456 195: ok 17457 195: ok 17458 195: ok 17459 195: ok 17460 195: ok 17461 195: ok 17462 195: ok 17463 195: ok 17464 195: ok 17465 195: ok 17466 195: ok 17467 195: ok 17468 195: ok 17469 195: ok 17470 195: ok 17471 195: ok 17472 195: ok 17473 195: ok 17474 195: ok 17475 195: ok 17476 195: ok 17477 195: ok 17478 195: ok 17479 195: ok 17480 195: ok 17481 195: ok 17482 195: ok 17483 195: ok 17484 195: ok 17485 195: ok 17486 195: ok 17487 195: ok 17488 195: ok 17489 195: ok 17490 195: ok 17491 195: ok 17492 195: ok 17493 195: ok 17494 195: ok 17495 195: ok 17496 195: ok 17497 195: ok 17498 195: ok 17499 195: ok 17500 195: ok 17501 195: ok 17502 195: ok 17503 195: ok 17504 195: ok 17505 195: ok 17506 195: ok 17507 195: ok 17508 195: ok 17509 195: ok 17510 195: ok 17511 195: ok 17512 195: ok 17513 195: ok 17514 195: ok 17515 195: ok 17516 195: ok 17517 195: ok 17518 195: ok 17519 195: ok 17520 195: ok 17521 195: ok 17522 195: ok 17523 195: ok 17524 195: ok 17525 195: ok 17526 195: ok 17527 195: ok 17528 195: ok 17529 195: ok 17530 195: ok 17531 195: ok 17532 195: ok 17533 195: ok 17534 195: ok 17535 195: ok 17536 195: ok 17537 195: ok 17538 195: ok 17539 195: ok 17540 195: ok 17541 195: ok 17542 195: ok 17543 195: ok 17544 195: ok 17545 195: ok 17546 195: ok 17547 195: ok 17548 195: ok 17549 195: ok 17550 195: ok 17551 195: ok 17552 195: ok 17553 195: ok 17554 195: ok 17555 195: ok 17556 195: ok 17557 195: ok 17558 195: ok 17559 195: ok 17560 195: ok 17561 195: ok 17562 195: ok 17563 195: ok 17564 195: ok 17565 195: ok 17566 195: ok 17567 195: ok 17568 195: ok 17569 195: ok 17570 195: ok 17571 195: ok 17572 195: ok 17573 195: ok 17574 195: ok 17575 195: ok 17576 195: ok 17577 195: ok 17578 195: ok 17579 195: ok 17580 195: ok 17581 195: ok 17582 195: ok 17583 195: ok 17584 195: ok 17585 195: ok 17586 195: ok 17587 195: ok 17588 195: ok 17589 195: ok 17590 195: ok 17591 195: ok 17592 195: ok 17593 195: ok 17594 195: ok 17595 195: ok 17596 195: ok 17597 195: ok 17598 195: ok 17599 195: ok 17600 195: ok 17601 195: ok 17602 195: ok 17603 195: ok 17604 195: ok 17605 195: ok 17606 195: ok 17607 195: ok 17608 195: ok 17609 195: ok 17610 195: ok 17611 195: ok 17612 195: ok 17613 195: ok 17614 195: ok 17615 195: ok 17616 195: ok 17617 195: ok 17618 195: ok 17619 195: ok 17620 195: ok 17621 195: ok 17622 195: ok 17623 195: ok 17624 195: ok 17625 195: ok 17626 195: ok 17627 195: ok 17628 195: ok 17629 195: ok 17630 195: ok 17631 195: ok 17632 195: ok 17633 195: ok 17634 195: ok 17635 195: ok 17636 195: ok 17637 195: ok 17638 195: ok 17639 195: ok 17640 178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) 178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) 178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) 178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) 178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) 178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) 178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) 178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) 178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) 178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) 178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) 178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) 178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) 178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) 178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) 178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) 178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) 178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) 178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) 178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) 178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) 178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) 178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) 178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) 178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) 178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) 178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) 178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) 178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) 178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) 178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) 178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) 178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) 178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) 178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) 178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) 178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) 178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) 178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) 178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) 178: ok 2 # gradients 178: ok 3 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) 178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) 178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) 178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) 178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) 178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) 178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) 178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) 178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) 178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) 178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) 178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) 178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) 178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) 178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) 178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) 178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) 178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) 178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) 178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) 178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) 178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) 178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) 178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) 178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) 178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) 178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) 178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) 178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) 178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) 178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) 178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 4 # gradients 178: ok 5 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) 178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) 178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) 178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) 178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) 178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) 178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) 178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) 178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) 178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) 178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) 178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) 178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) 178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) 178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) 178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) 178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) 178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) 178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) 178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) 178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) 178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) 178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) 178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) 178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) 178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) 178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) 178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) 178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) 178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) 178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) 178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) 178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) 178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) 178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) 178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) 178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) 178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) 178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 6 # gradients 178: ok 7 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) 178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) 178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) 178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) 178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) 178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) 178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) 178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) 178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) 178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) 178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) 178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) 178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) 178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) 178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) 178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) 178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) 178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) 178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) 178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) 178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) 178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) 178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) 178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) 178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) 178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) 178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) 178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) 178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) 178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) 178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) 178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 8 # gradients 178: ok 9 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) 178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) 178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) 178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) 178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) 178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) 178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) 178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) 178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) 178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) 178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) 178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) 178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) 178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) 178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) 178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) 178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) 178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) 178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) 178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) 178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) 178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) 178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) 178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) 178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) 178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) 178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) 178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) 178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) 178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) 178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) 178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) 178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) 178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 10 # gradients 178: ok 11 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) 178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) 178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) 178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) 178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) 178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) 178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) 178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) 178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) 178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) 178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) 178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) 178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) 178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) 178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) 178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) 178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) 178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) 178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) 178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) 178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) 178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) 178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) 178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) 178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) 178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) 178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) 178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) 178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) 178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) 178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) 178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) 178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) 178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 12 # gradients 178: ok 13 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) 178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) 178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) 178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) 178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) 178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) 178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) 178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) 178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) 178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) 178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) 178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) 178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) 178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) 178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) 178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) 178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) 178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) 178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) 178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) 178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) 178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) 178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) 178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) 178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) 178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) 178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) 178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) 178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) 178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) 178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) 178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) 178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) 178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) 178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) 178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) 178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) 178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) 178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) 178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) 178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) 178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) 178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) 178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) 178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) 178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) 178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) 178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) 178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) 178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) 178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) 178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) 178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) 178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) 178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) 178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) 178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) 178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) 178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) 178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) 178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) 178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) 178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) 178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) 178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) 178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) 178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) 178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) 178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) 178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) 178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) 178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) 178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) 178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) 178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) 178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) 178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) 178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) 178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) 178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) 178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) 178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) 178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) 178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) 178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) 178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) 178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) 178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) 178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) 178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) 178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) 178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) 178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) 178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) 178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) 178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) 178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) 178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) 178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) 178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) 178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) 178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) 178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) 178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4e_rbz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4f_150.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4g_ncn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4h_ind.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4k_34a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4l_xyd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4m_2ac.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4n_2af.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5k_1rb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5l_7rp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_7ra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_nio.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5o_2mp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5r_mrd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6f_pp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6g_pdd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l8g_dbd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l9w_dhs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbt_t80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbx_ipd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lc8_33p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lca_ump.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcb_tmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcw_shm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld7_u66.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld8_u49.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldc_fmn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lde_fpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldo_snr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldy_cxf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lee_r36.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lel_bh7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lev_cli.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf2_r37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf3_eh5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lgt_bp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhn_aon.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhw_esm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1li4_noc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lij_rpp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljr_gsh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljt_hdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lk7_der.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lkd_bp6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lod_mur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lol_xmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpk_cbb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpp_hds.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpz_cmb.sdf 194: ok 601 194: ok 602 194: ok 603 194: ok 604 194: ok 605 194: ok 606 194: ok 607 194: ok 608 194: ok 609 194: ok 610 194: ok 611 194: ok 612 194: ok 613 194: ok 614 194: ok 615 194: ok 616 194: ok 617 194: ok 618 194: ok 619 194: ok 620 194: ok 621 194: ok 622 194: ok 623 194: ok 624 194: ok 625 194: ok 626 194: ok 627 194: ok 628 194: ok 629 194: ok 630 194: ok 631 194: ok 632 194: ok 633 194: ok 634 194: ok 635 194: ok 636 194: ok 637 194: ok 638 194: ok 639 194: ok 640 194: ok 641 194: ok 642 194: ok 643 194: ok 644 194: ok 645 194: ok 646 194: ok 647 194: ok 648 194: ok 649 194: ok 650 194: ok 651 194: ok 652 194: ok 653 194: ok 654 194: ok 655 194: ok 656 194: ok 657 194: ok 658 194: ok 659 194: ok 660 194: ok 661 194: ok 662 194: ok 663 194: ok 664 194: ok 665 194: ok 666 194: ok 667 194: ok 668 194: ok 669 194: ok 670 194: ok 671 194: ok 672 194: ok 673 194: ok 674 194: ok 675 194: ok 676 194: ok 677 194: ok 678 194: ok 679 194: ok 680 194: ok 681 194: ok 682 194: ok 683 194: ok 684 194: ok 685 194: ok 686 194: ok 687 194: ok 688 194: ok 689 194: ok 690 194: ok 691 194: ok 692 194: ok 693 194: ok 694 194: ok 695 194: ok 696 194: ok 697 194: ok 698 194: ok 699 194: ok 700 194: ok 701 194: ok 702 194: ok 703 194: ok 704 194: ok 705 194: ok 706 194: ok 707 194: ok 708 194: ok 709 194: ok 710 194: ok 711 194: ok 712 194: ok 713 194: ok 714 194: ok 715 194: ok 716 194: ok 717 194: ok 718 194: ok 719 194: ok 720 194: 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194: ok 888 194: ok 889 194: ok 890 194: ok 891 194: ok 892 194: ok 893 194: ok 894 194: ok 895 194: ok 896 194: ok 897 194: ok 898 194: ok 899 194: ok 900 194: ok 901 194: ok 902 194: ok 903 194: ok 904 194: ok 905 194: ok 906 194: ok 907 194: ok 908 194: ok 909 194: ok 910 194: ok 911 194: ok 912 194: ok 913 194: ok 914 194: ok 915 194: ok 916 194: ok 917 194: ok 918 194: ok 919 194: ok 920 194: ok 921 194: ok 922 194: ok 923 194: ok 924 194: ok 925 194: ok 926 194: ok 927 194: ok 928 194: ok 929 194: ok 930 194: ok 931 194: ok 932 194: ok 933 194: ok 934 194: ok 935 194: ok 936 194: ok 937 194: ok 938 194: ok 939 194: ok 940 194: ok 941 194: ok 942 194: ok 943 194: ok 944 194: ok 945 194: ok 946 194: ok 947 194: ok 948 194: ok 949 194: ok 950 194: ok 951 194: ok 952 194: ok 953 194: ok 954 194: ok 955 194: ok 956 194: ok 957 194: ok 958 194: ok 959 194: ok 960 194: ok 961 194: ok 962 194: ok 963 194: ok 964 194: ok 965 194: ok 966 194: ok 967 194: ok 968 194: ok 969 194: ok 970 194: ok 971 194: ok 972 194: ok 973 194: ok 974 194: ok 975 194: ok 976 194: ok 977 194: ok 978 194: ok 979 194: ok 980 194: ok 981 194: ok 982 194: ok 983 194: ok 984 194: ok 985 194: ok 986 194: ok 987 194: ok 988 194: ok 989 194: ok 990 194: ok 991 194: ok 992 194: ok 993 194: ok 994 194: ok 995 194: ok 996 194: ok 997 194: ok 998 194: ok 999 194: ok 1000 194: ok 1001 194: ok 1002 194: ok 1003 194: ok 1004 194: ok 1005 194: ok 1006 194: ok 1007 194: ok 1008 194: ok 1009 194: ok 1010 194: ok 1011 194: ok 1012 194: ok 1013 194: ok 1014 194: ok 1015 194: ok 1016 194: ok 1017 194: ok 1018 194: ok 1019 194: ok 1020 194: ok 1021 194: ok 1022 194: ok 1023 194: ok 1024 194: ok 1025 194: ok 1026 194: ok 1027 194: ok 1028 194: ok 1029 194: ok 1030 194: ok 1031 194: ok 1032 194: ok 1033 194: ok 1034 194: ok 1035 194: ok 1036 194: ok 1037 194: ok 1038 194: ok 1039 194: ok 1040 194: ok 1041 194: ok 1042 194: ok 1043 194: ok 1044 194: ok 1045 194: ok 1046 194: ok 1047 194: ok 1048 194: ok 1049 194: ok 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1127 194: ok 1128 194: ok 1129 194: ok 1130 194: ok 1131 194: ok 1132 194: ok 1133 194: ok 1134 194: ok 1135 194: ok 1136 194: ok 1137 194: ok 1138 194: ok 1139 194: ok 1140 194: ok 1141 194: ok 1142 194: ok 1143 194: ok 1144 194: ok 1145 194: ok 1146 194: ok 1147 194: ok 1148 194: ok 1149 194: ok 1150 194: ok 1151 194: ok 1152 194: ok 1153 194: ok 1154 194: ok 1155 194: ok 1156 194: ok 1157 194: ok 1158 194: ok 1159 194: ok 1160 194: ok 1161 194: ok 1162 194: ok 1163 194: ok 1164 194: ok 1165 194: ok 1166 194: ok 1167 194: ok 1168 194: ok 1169 194: ok 1170 194: ok 1171 194: ok 1172 194: ok 1173 194: ok 1174 194: ok 1175 194: ok 1176 194: ok 1177 194: ok 1178 194: ok 1179 194: ok 1180 194: ok 1181 194: ok 1182 194: ok 1183 194: ok 1184 194: ok 1185 194: ok 1186 194: ok 1187 194: ok 1188 194: ok 1189 194: ok 1190 194: ok 1191 194: ok 1192 194: ok 1193 194: ok 1194 194: ok 1195 194: ok 1196 194: ok 1197 194: ok 1198 194: ok 1199 194: ok 1200 194: ok 1201 194: ok 1202 194: ok 1203 194: ok 1204 194: ok 1205 194: ok 1206 194: ok 1207 194: ok 1208 194: ok 1209 194: ok 1210 194: ok 1211 194: ok 1212 194: ok 1213 194: ok 1214 194: ok 1215 194: ok 1216 194: ok 1217 194: ok 1218 194: ok 1219 194: ok 1220 194: ok 1221 194: ok 1222 194: ok 1223 194: ok 1224 194: ok 1225 194: ok 1226 194: ok 1227 194: ok 1228 194: ok 1229 194: ok 1230 194: ok 1231 194: ok 1232 194: ok 1233 194: ok 1234 194: ok 1235 194: ok 1236 194: ok 1237 194: ok 1238 194: ok 1239 194: ok 1240 194: ok 1241 194: ok 1242 194: ok 1243 194: ok 1244 194: ok 1245 194: ok 1246 194: ok 1247 194: ok 1248 194: ok 1249 194: ok 1250 194: ok 1251 194: ok 1252 194: ok 1253 194: ok 1254 194: ok 1255 194: ok 1256 194: ok 1257 194: ok 1258 194: ok 1259 194: ok 1260 194: ok 1261 194: ok 1262 194: ok 1263 194: ok 1264 194: ok 1265 194: ok 1266 194: ok 1267 194: ok 1268 194: ok 1269 194: ok 1270 194: ok 1271 194: ok 1272 194: ok 1273 194: ok 1274 194: ok 1275 194: ok 1276 194: ok 1277 194: ok 1278 194: ok 1279 194: ok 1280 194: ok 1281 194: ok 1282 194: ok 1283 194: ok 1284 194: ok 1285 194: ok 1286 194: ok 1287 194: ok 1288 194: ok 1289 194: ok 1290 194: ok 1291 194: ok 1292 194: ok 1293 194: ok 1294 194: ok 1295 194: ok 1296 194: ok 1297 194: ok 1298 194: ok 1299 194: ok 1300 194: ok 1301 194: ok 1302 194: ok 1303 194: ok 1304 194: ok 1305 194: ok 1306 194: ok 1307 194: ok 1308 194: ok 1309 194: ok 1310 194: ok 1311 194: ok 1312 194: ok 1313 194: ok 1314 194: ok 1315 194: ok 1316 194: ok 1317 194: ok 1318 194: ok 1319 194: ok 1320 194: ok 1321 194: ok 1322 194: ok 1323 194: ok 1324 194: ok 1325 194: ok 1326 194: ok 1327 194: ok 1328 194: ok 1329 194: ok 1330 194: ok 1331 194: ok 1332 194: ok 1333 194: ok 1334 194: ok 1335 194: ok 1336 194: ok 1337 194: ok 1338 194: ok 1339 194: ok 1340 194: ok 1341 194: ok 1342 194: ok 1343 194: ok 1344 194: ok 1345 194: ok 1346 194: ok 1347 194: ok 1348 194: ok 1349 194: ok 1350 194: ok 1351 194: ok 1352 194: ok 1353 194: ok 1354 194: ok 1355 194: ok 1356 194: ok 1357 194: ok 1358 194: ok 1359 194: ok 1360 194: ok 1361 194: ok 1362 194: ok 1363 194: ok 1364 194: ok 1365 194: ok 1366 194: ok 1367 194: ok 1368 194: ok 1369 194: ok 1370 194: ok 1371 194: ok 1372 194: ok 1373 194: ok 1374 194: ok 1375 194: ok 1376 194: ok 1377 194: ok 1378 194: ok 1379 194: ok 1380 194: ok 1381 194: ok 1382 194: ok 1383 194: ok 1384 194: ok 1385 194: ok 1386 194: ok 1387 194: ok 1388 194: ok 1389 194: ok 1390 194: ok 1391 194: ok 1392 194: ok 1393 194: ok 1394 194: ok 1395 194: ok 1396 194: ok 1397 194: ok 1398 194: ok 1399 194: ok 1400 194: ok 1401 194: ok 1402 194: ok 1403 194: ok 1404 194: ok 1405 194: ok 1406 194: ok 1407 194: ok 1408 194: ok 1409 194: ok 1410 194: ok 1411 194: ok 1412 194: ok 1413 194: ok 1414 194: ok 1415 194: ok 1416 194: ok 1417 194: ok 1418 194: ok 1419 194: ok 1420 194: ok 1421 194: ok 1422 194: ok 1423 194: ok 1424 194: ok 1425 194: ok 1426 194: ok 1427 194: ok 1428 194: ok 1429 194: ok 1430 194: ok 1431 194: ok 1432 194: ok 1433 194: ok 1434 194: ok 1435 194: ok 1436 194: ok 1437 194: ok 1438 194: ok 1439 194: ok 1440 194: ok 1441 194: ok 1442 194: ok 1443 194: ok 1444 194: ok 1445 194: ok 1446 194: ok 1447 194: ok 1448 194: ok 1449 194: ok 1450 194: ok 1451 194: ok 1452 194: ok 1453 194: ok 1454 194: ok 1455 194: ok 1456 194: ok 1457 194: ok 1458 194: ok 1459 194: ok 1460 194: ok 1461 194: ok 1462 194: ok 1463 194: ok 1464 194: ok 1465 194: ok 1466 194: ok 1467 194: ok 1468 194: ok 1469 194: ok 1470 194: ok 1471 194: ok 1472 194: ok 1473 194: ok 1474 194: ok 1475 194: ok 1476 194: ok 1477 194: ok 1478 194: ok 1479 194: ok 1480 194: ok 1481 194: ok 1482 194: ok 1483 194: ok 1484 194: ok 1485 194: ok 1486 194: ok 1487 194: ok 1488 194: ok 1489 194: ok 1490 194: ok 1491 194: ok 1492 194: ok 1493 194: ok 1494 194: ok 1495 194: ok 1496 194: ok 1497 194: ok 1498 194: ok 1499 194: ok 1500 194: ok 1501 194: ok 1502 194: ok 1503 194: ok 1504 194: ok 1505 194: ok 1506 194: ok 1507 194: ok 1508 194: ok 1509 194: ok 1510 194: ok 1511 194: ok 1512 194: ok 1513 194: ok 1514 194: ok 1515 194: ok 1516 194: ok 1517 194: ok 1518 194: ok 1519 194: ok 1520 194: ok 1521 194: ok 1522 194: ok 1523 194: ok 1524 194: ok 1525 194: ok 1526 194: ok 1527 194: ok 1528 194: ok 1529 194: ok 1530 194: ok 1531 194: ok 1532 194: ok 1533 194: ok 1534 194: ok 1535 194: ok 1536 194: ok 1537 194: ok 1538 194: ok 1539 194: ok 1540 194: ok 1541 194: ok 1542 194: ok 1543 194: ok 1544 194: ok 1545 194: ok 1546 194: ok 1547 194: ok 1548 194: ok 1549 194: ok 1550 194: ok 1551 194: ok 1552 194: ok 1553 194: ok 1554 194: ok 1555 194: ok 1556 194: ok 1557 194: ok 1558 194: ok 1559 194: ok 1560 194: ok 1561 194: ok 1562 194: ok 1563 194: ok 1564 194: ok 1565 194: ok 1566 194: ok 1567 194: ok 1568 194: ok 1569 194: ok 1570 194: ok 1571 194: ok 1572 194: ok 1573 194: ok 1574 194: ok 1575 194: ok 1576 194: ok 1577 194: ok 1578 194: ok 1579 194: ok 1580 194: ok 1581 194: ok 1582 194: ok 1583 194: ok 1584 194: ok 1585 194: ok 1586 194: ok 1587 194: ok 1588 194: ok 1589 194: ok 1590 194: ok 1591 194: ok 1592 194: ok 1593 194: ok 1594 194: ok 1595 194: ok 1596 194: ok 1597 194: ok 1598 194: ok 1599 194: ok 1600 194: ok 1601 194: ok 1602 194: ok 1603 194: ok 1604 194: ok 1605 194: ok 1606 194: ok 1607 194: ok 1608 194: ok 1609 194: ok 1610 194: ok 1611 194: ok 1612 194: ok 1613 194: ok 1614 194: ok 1615 194: ok 1616 194: ok 1617 194: ok 1618 194: ok 1619 194: ok 1620 194: ok 1621 194: ok 1622 194: ok 1623 194: ok 1624 194: ok 1625 194: ok 1626 194: ok 1627 194: ok 1628 194: ok 1629 194: ok 1630 194: ok 1631 194: ok 1632 194: ok 1633 194: ok 1634 194: ok 1635 194: ok 1636 194: ok 1637 194: ok 1638 194: ok 1639 194: ok 1640 194: ok 1641 194: ok 1642 194: ok 1643 194: ok 1644 194: ok 1645 194: ok 1646 194: ok 1647 194: ok 1648 194: ok 1649 194: ok 1650 194: ok 1651 194: ok 1652 194: ok 1653 194: ok 1654 194: ok 1655 194: ok 1656 194: ok 1657 194: ok 1658 194: ok 1659 194: ok 1660 194: ok 1661 194: ok 1662 194: ok 1663 194: ok 1664 194: ok 1665 194: ok 1666 194: ok 1667 194: ok 1668 194: ok 1669 194: ok 1670 194: ok 1671 194: ok 1672 194: ok 1673 194: ok 1674 194: ok 1675 194: ok 1676 194: ok 1677 194: ok 1678 194: ok 1679 194: ok 1680 194: ok 1681 194: ok 1682 194: ok 1683 194: ok 1684 194: ok 1685 194: ok 1686 194: ok 1687 194: ok 1688 194: ok 1689 194: ok 1690 194: ok 1691 194: ok 1692 194: ok 1693 194: ok 1694 194: ok 1695 194: ok 1696 194: ok 1697 194: ok 1698 194: ok 1699 194: ok 1700 194: ok 1701 194: ok 1702 194: ok 1703 194: ok 1704 194: ok 1705 194: ok 1706 194: ok 1707 194: ok 1708 194: ok 1709 194: ok 1710 194: ok 1711 194: ok 1712 194: ok 1713 194: ok 1714 194: ok 1715 194: ok 1716 194: ok 1717 194: ok 1718 194: ok 1719 194: ok 1720 194: ok 1721 194: ok 1722 194: ok 1723 194: ok 1724 194: ok 1725 194: ok 1726 194: ok 1727 194: ok 1728 194: ok 1729 194: ok 1730 194: ok 1731 194: ok 1732 194: ok 1733 194: ok 1734 194: ok 1735 194: ok 1736 194: ok 1737 194: ok 1738 194: ok 1739 194: ok 1740 194: ok 1741 194: ok 1742 194: ok 1743 194: ok 1744 194: ok 1745 194: ok 1746 194: ok 1747 194: ok 1748 194: ok 1749 194: ok 1750 194: ok 1751 194: ok 1752 194: ok 1753 194: ok 1754 194: ok 1755 194: ok 1756 194: ok 1757 194: ok 1758 194: ok 1759 194: ok 1760 194: ok 1761 194: ok 1762 194: ok 1763 194: ok 1764 194: ok 1765 194: ok 1766 194: ok 1767 194: ok 1768 194: ok 1769 194: ok 1770 194: ok 1771 194: ok 1772 194: ok 1773 194: ok 1774 194: ok 1775 194: ok 1776 194: ok 1777 194: ok 1778 194: ok 1779 194: ok 1780 194: ok 1781 194: ok 1782 194: ok 1783 194: ok 1784 194: ok 1785 194: ok 1786 194: ok 1787 194: ok 1788 194: ok 1789 194: ok 1790 194: ok 1791 194: ok 1792 194: ok 1793 194: ok 1794 194: ok 1795 194: ok 1796 194: ok 1797 194: ok 1798 194: ok 1799 194: ok 1800 194: ok 1801 194: ok 1802 194: ok 1803 194: ok 1804 194: ok 1805 194: ok 1806 194: ok 1807 194: ok 1808 194: ok 1809 194: ok 1810 194: ok 1811 194: ok 1812 194: ok 1813 194: ok 1814 194: ok 1815 194: ok 1816 194: ok 1817 194: ok 1818 194: ok 1819 194: ok 1820 194: ok 1821 194: ok 1822 194: ok 1823 194: ok 1824 194: ok 1825 194: ok 1826 194: ok 1827 194: ok 1828 194: ok 1829 194: ok 1830 194: ok 1831 194: ok 1832 194: ok 1833 194: ok 1834 194: ok 1835 194: ok 1836 194: ok 1837 194: ok 1838 194: ok 1839 194: ok 1840 194: ok 1841 194: ok 1842 194: ok 1843 194: ok 1844 194: ok 1845 194: ok 1846 194: ok 1847 194: ok 1848 194: ok 1849 194: ok 1850 194: ok 1851 194: ok 1852 194: ok 1853 194: ok 1854 194: ok 1855 194: ok 1856 194: ok 1857 194: ok 1858 194: ok 1859 194: ok 1860 194: ok 1861 194: ok 1862 194: ok 1863 194: ok 1864 194: ok 1865 194: ok 1866 194: ok 1867 194: ok 1868 194: ok 1869 194: ok 1870 194: ok 1871 194: ok 1872 194: ok 1873 194: ok 1874 194: ok 1875 194: ok 1876 194: ok 1877 194: ok 1878 194: ok 1879 194: ok 1880 194: ok 1881 194: ok 1882 194: ok 1883 194: ok 1884 194: ok 1885 194: ok 1886 194: ok 1887 194: ok 1888 194: ok 1889 194: ok 1890 194: ok 1891 194: ok 1892 194: ok 1893 194: ok 1894 194: ok 1895 194: ok 1896 194: ok 1897 194: ok 1898 194: ok 1899 194: ok 1900 194: ok 1901 194: ok 1902 194: ok 1903 194: ok 1904 194: ok 1905 194: ok 1906 194: ok 1907 194: ok 1908 194: ok 1909 194: ok 1910 194: ok 1911 194: ok 1912 194: ok 1913 194: ok 1914 194: ok 1915 194: ok 1916 194: ok 1917 194: ok 1918 194: ok 1919 194: ok 1920 194: ok 1921 194: ok 1922 194: ok 1923 194: ok 1924 194: ok 1925 194: ok 1926 194: ok 1927 194: ok 1928 194: ok 1929 194: ok 1930 194: ok 1931 194: ok 1932 194: ok 1933 194: ok 1934 194: ok 1935 194: ok 1936 194: ok 1937 194: ok 1938 194: ok 1939 194: ok 1940 194: ok 1941 194: ok 1942 194: ok 1943 194: ok 1944 194: ok 1945 194: ok 1946 194: ok 1947 194: ok 1948 194: ok 1949 194: ok 1950 194: ok 1951 194: ok 1952 194: ok 1953 194: ok 1954 194: ok 1955 194: ok 1956 194: ok 1957 194: ok 1958 194: ok 1959 194: ok 1960 194: ok 1961 194: ok 1962 194: ok 1963 194: ok 1964 194: ok 1965 194: ok 1966 194: ok 1967 194: ok 1968 194: ok 1969 194: ok 1970 194: ok 1971 194: ok 1972 194: ok 1973 194: ok 1974 194: ok 1975 194: ok 1976 194: ok 1977 194: ok 1978 194: ok 1979 194: ok 1980 194: ok 1981 194: ok 1982 194: ok 1983 194: ok 1984 194: ok 1985 194: ok 1986 194: ok 1987 194: ok 1988 194: ok 1989 194: ok 1990 194: ok 1991 194: ok 1992 194: ok 1993 194: ok 1994 194: ok 1995 194: ok 1996 194: ok 1997 194: ok 1998 194: ok 1999 194: ok 2000 194: ok 2001 194: ok 2002 194: ok 2003 194: ok 2004 194: ok 2005 194: ok 2006 194: ok 2007 194: ok 2008 194: ok 2009 194: ok 2010 194: ok 2011 194: ok 2012 194: ok 2013 194: ok 2014 194: ok 2015 194: ok 2016 194: ok 2017 194: ok 2018 194: ok 2019 194: ok 2020 194: ok 2021 194: ok 2022 194: ok 2023 194: ok 2024 194: ok 2025 194: ok 2026 194: ok 2027 194: ok 2028 194: ok 2029 194: ok 2030 194: ok 2031 194: ok 2032 194: ok 2033 194: ok 2034 194: ok 2035 194: ok 2036 194: ok 2037 194: ok 2038 194: ok 2039 194: ok 2040 194: ok 2041 194: ok 2042 194: ok 2043 194: ok 2044 194: ok 2045 194: ok 2046 194: ok 2047 194: ok 2048 194: ok 2049 194: ok 2050 194: ok 2051 194: ok 2052 194: ok 2053 194: ok 2054 194: ok 2055 194: ok 2056 194: ok 2057 194: ok 2058 194: ok 2059 194: ok 2060 194: ok 2061 194: ok 2062 194: ok 2063 194: ok 2064 194: ok 2065 194: ok 2066 194: ok 2067 194: ok 2068 194: ok 2069 194: ok 2070 194: ok 2071 194: ok 2072 194: ok 2073 194: ok 2074 194: ok 2075 194: ok 2076 194: ok 2077 194: ok 2078 194: ok 2079 194: ok 2080 194: ok 2081 194: ok 2082 194: ok 2083 194: ok 2084 194: ok 2085 194: ok 2086 194: ok 2087 194: ok 2088 194: ok 2089 194: ok 2090 194: ok 2091 194: ok 2092 194: ok 2093 194: ok 2094 194: ok 2095 194: ok 2096 194: ok 2097 194: ok 2098 194: ok 2099 194: ok 2100 194: ok 2101 194: ok 2102 194: ok 2103 194: ok 2104 194: ok 2105 194: ok 2106 194: ok 2107 194: ok 2108 194: ok 2109 194: ok 2110 194: ok 2111 194: ok 2112 194: ok 2113 194: ok 2114 194: ok 2115 194: ok 2116 194: ok 2117 194: ok 2118 194: ok 2119 194: ok 2120 194: ok 2121 194: ok 2122 194: ok 2123 194: ok 2124 194: ok 2125 194: ok 2126 194: ok 2127 194: ok 2128 194: ok 2129 194: ok 2130 194: ok 2131 194: ok 2132 194: ok 2133 194: ok 2134 194: ok 2135 194: ok 2136 194: ok 2137 194: ok 2138 194: ok 2139 194: ok 2140 194: ok 2141 194: ok 2142 194: ok 2143 194: ok 2144 194: ok 2145 194: ok 2146 194: ok 2147 194: ok 2148 194: ok 2149 194: ok 2150 194: ok 2151 194: ok 2152 194: ok 2153 194: ok 2154 194: ok 2155 194: ok 2156 194: ok 2157 194: ok 2158 194: ok 2159 194: ok 2160 194: ok 2161 194: ok 2162 194: ok 2163 194: ok 2164 194: ok 2165 194: ok 2166 194: ok 2167 194: ok 2168 194: ok 2169 194: ok 2170 194: ok 2171 194: ok 2172 194: ok 2173 194: ok 2174 194: ok 2175 194: ok 2176 194: ok 2177 194: ok 2178 194: ok 2179 194: ok 2180 194: ok 2181 194: ok 2182 194: ok 2183 194: ok 2184 194: ok 2185 194: ok 2186 194: ok 2187 194: ok 2188 194: ok 2189 194: ok 2190 194: ok 2191 194: ok 2192 194: ok 2193 194: ok 2194 194: ok 2195 194: ok 2196 194: ok 2197 194: ok 2198 194: ok 2199 194: ok 2200 194: ok 2201 194: ok 2202 194: ok 2203 194: ok 2204 194: ok 2205 194: ok 2206 194: ok 2207 194: ok 2208 194: ok 2209 194: ok 2210 194: ok 2211 194: ok 2212 194: ok 2213 194: ok 2214 194: ok 2215 194: ok 2216 194: ok 2217 194: ok 2218 194: ok 2219 194: ok 2220 194: ok 2221 194: ok 2222 194: ok 2223 194: ok 2224 194: ok 2225 194: ok 2226 194: ok 2227 194: ok 2228 194: ok 2229 194: ok 2230 194: ok 2231 194: ok 2232 194: ok 2233 194: ok 2234 194: ok 2235 194: ok 2236 194: ok 2237 194: ok 2238 194: ok 2239 194: ok 2240 194: ok 2241 194: ok 2242 194: ok 2243 194: ok 2244 194: ok 2245 194: ok 2246 194: ok 2247 194: ok 2248 194: ok 2249 194: ok 2250 194: ok 2251 194: ok 2252 194: ok 2253 194: ok 2254 194: ok 2255 194: ok 2256 194: ok 2257 194: ok 2258 194: ok 2259 194: ok 2260 194: ok 2261 194: ok 2262 194: ok 2263 194: ok 2264 194: ok 2265 194: ok 2266 194: ok 2267 194: ok 2268 194: ok 2269 194: ok 2270 194: ok 2271 194: ok 2272 194: ok 2273 194: ok 2274 194: ok 2275 194: ok 2276 194: ok 2277 194: ok 2278 194: ok 2279 194: ok 2280 194: ok 2281 194: ok 2282 194: ok 2283 194: ok 2284 194: ok 2285 194: ok 2286 194: ok 2287 194: ok 2288 194: ok 2289 194: ok 2290 194: ok 2291 194: ok 2292 194: ok 2293 194: ok 2294 194: ok 2295 194: ok 2296 194: ok 2297 194: ok 2298 194: ok 2299 194: ok 2300 194: ok 2301 194: ok 2302 194: ok 2303 194: ok 2304 194: ok 2305 194: ok 2306 194: ok 2307 194: ok 2308 194: ok 2309 194: ok 2310 194: ok 2311 194: ok 2312 194: ok 2313 194: ok 2314 194: ok 2315 194: ok 2316 194: ok 2317 194: ok 2318 194: ok 2319 194: ok 2320 194: ok 2321 194: ok 2322 194: ok 2323 194: ok 2324 194: ok 2325 194: ok 2326 194: ok 2327 194: ok 2328 194: ok 2329 194: ok 2330 194: ok 2331 194: ok 2332 194: ok 2333 194: ok 2334 194: ok 2335 194: ok 2336 194: ok 2337 194: ok 2338 194: ok 2339 194: ok 2340 194: ok 2341 194: ok 2342 194: ok 2343 194: ok 2344 194: ok 2345 194: ok 2346 194: ok 2347 194: ok 2348 194: ok 2349 194: ok 2350 194: ok 2351 194: ok 2352 194: ok 2353 194: ok 2354 194: ok 2355 194: ok 2356 194: ok 2357 194: ok 2358 194: ok 2359 194: ok 2360 194: ok 2361 194: ok 2362 194: ok 2363 194: ok 2364 194: ok 2365 194: ok 2366 194: ok 2367 194: ok 2368 194: ok 2369 194: ok 2370 194: ok 2371 194: ok 2372 194: ok 2373 194: ok 2374 194: ok 2375 194: ok 2376 194: ok 2377 194: ok 2378 194: ok 2379 194: ok 2380 194: ok 2381 194: ok 2382 194: ok 2383 194: ok 2384 194: ok 2385 194: ok 2386 194: ok 2387 194: ok 2388 194: ok 2389 194: ok 2390 194: ok 2391 194: ok 2392 194: ok 2393 194: ok 2394 194: ok 2395 194: ok 2396 194: ok 2397 194: ok 2398 194: ok 2399 194: ok 2400 194: ok 2401 194: ok 2402 194: ok 2403 194: ok 2404 194: ok 2405 194: ok 2406 194: ok 2407 194: ok 2408 194: ok 2409 194: ok 2410 194: ok 2411 194: ok 2412 194: ok 2413 194: ok 2414 194: ok 2415 194: ok 2416 194: ok 2417 194: ok 2418 194: ok 2419 194: ok 2420 194: ok 2421 194: ok 2422 194: ok 2423 194: ok 2424 194: ok 2425 194: ok 2426 194: ok 2427 194: ok 2428 194: ok 2429 194: ok 2430 194: ok 2431 194: ok 2432 194: ok 2433 194: ok 2434 194: ok 2435 194: ok 2436 194: ok 2437 194: ok 2438 194: ok 2439 194: ok 2440 194: ok 2441 194: ok 2442 194: ok 2443 194: ok 2444 194: ok 2445 194: ok 2446 194: ok 2447 194: ok 2448 194: ok 2449 194: ok 2450 194: ok 2451 194: ok 2452 194: ok 2453 194: ok 2454 194: ok 2455 194: ok 2456 194: ok 2457 194: ok 2458 194: ok 2459 194: ok 2460 194: ok 2461 194: ok 2462 194: ok 2463 194: ok 2464 194: ok 2465 194: ok 2466 194: ok 2467 194: ok 2468 194: ok 2469 194: ok 2470 194: ok 2471 194: ok 2472 194: ok 2473 194: ok 2474 194: ok 2475 194: ok 2476 194: ok 2477 194: ok 2478 194: ok 2479 194: ok 2480 194: ok 2481 194: ok 2482 194: ok 2483 194: ok 2484 194: ok 2485 194: ok 2486 194: ok 2487 194: ok 2488 194: ok 2489 194: ok 2490 194: ok 2491 194: ok 2492 194: ok 2493 194: ok 2494 194: ok 2495 194: ok 2496 194: ok 2497 194: ok 2498 194: ok 2499 194: ok 2500 194: ok 2501 194: ok 2502 194: ok 2503 194: ok 2504 194: ok 2505 194: ok 2506 194: ok 2507 194: ok 2508 194: ok 2509 194: ok 2510 194: ok 2511 194: ok 2512 194: ok 2513 194: ok 2514 194: ok 2515 194: ok 2516 194: ok 2517 194: ok 2518 194: ok 2519 194: ok 2520 194: ok 2521 194: ok 2522 194: ok 2523 194: ok 2524 194: ok 2525 194: ok 2526 194: ok 2527 194: ok 2528 194: ok 2529 194: ok 2530 194: ok 2531 194: ok 2532 194: ok 2533 194: ok 2534 194: ok 2535 194: ok 2536 194: ok 2537 194: ok 2538 194: ok 2539 194: ok 2540 194: ok 2541 194: ok 2542 194: ok 2543 194: ok 2544 194: ok 2545 194: ok 2546 194: ok 2547 194: ok 2548 194: ok 2549 194: ok 2550 194: ok 2551 194: ok 2552 194: ok 2553 194: ok 2554 194: ok 2555 194: ok 2556 194: ok 2557 194: ok 2558 194: ok 2559 194: ok 2560 194: ok 2561 194: ok 2562 194: ok 2563 194: ok 2564 194: ok 2565 194: ok 2566 194: ok 2567 194: ok 2568 194: ok 2569 194: ok 2570 194: ok 2571 194: ok 2572 194: ok 2573 194: ok 2574 194: ok 2575 194: ok 2576 194: ok 2577 194: ok 2578 194: ok 2579 194: ok 2580 194: ok 2581 194: ok 2582 194: ok 2583 194: ok 2584 194: ok 2585 194: ok 2586 194: ok 2587 194: ok 2588 194: ok 2589 194: ok 2590 194: ok 2591 194: ok 2592 194: ok 2593 194: ok 2594 194: ok 2595 194: ok 2596 194: ok 2597 194: ok 2598 194: ok 2599 194: ok 2600 194: ok 2601 194: ok 2602 194: ok 2603 194: ok 2604 194: ok 2605 194: ok 2606 194: ok 2607 194: ok 2608 194: ok 2609 194: ok 2610 194: ok 2611 194: ok 2612 194: ok 2613 194: ok 2614 194: ok 2615 194: ok 2616 194: ok 2617 194: ok 2618 194: ok 2619 194: ok 2620 194: ok 2621 194: ok 2622 194: ok 2623 194: ok 2624 194: ok 2625 194: ok 2626 194: ok 2627 194: ok 2628 194: ok 2629 194: ok 2630 194: ok 2631 194: ok 2632 194: ok 2633 194: ok 2634 194: ok 2635 194: ok 2636 194: ok 2637 194: ok 2638 194: ok 2639 194: ok 2640 194: ok 2641 194: ok 2642 194: ok 2643 194: ok 2644 194: ok 2645 194: ok 2646 194: ok 2647 194: ok 2648 194: ok 2649 194: ok 2650 194: ok 2651 194: ok 2652 194: ok 2653 194: ok 2654 194: ok 2655 194: ok 2656 194: ok 2657 194: ok 2658 194: ok 2659 194: ok 2660 194: ok 2661 194: ok 2662 194: ok 2663 194: ok 2664 194: ok 2665 194: ok 2666 194: ok 2667 194: ok 2668 194: ok 2669 194: ok 2670 194: ok 2671 194: ok 2672 194: ok 2673 194: ok 2674 194: ok 2675 194: ok 2676 194: ok 2677 194: ok 2678 194: ok 2679 194: ok 2680 194: ok 2681 194: ok 2682 194: ok 2683 194: ok 2684 194: ok 2685 194: ok 2686 194: ok 2687 194: ok 2688 194: ok 2689 194: ok 2690 194: ok 2691 194: ok 2692 194: ok 2693 194: ok 2694 194: ok 2695 194: ok 2696 194: ok 2697 194: ok 2698 194: ok 2699 194: ok 2700 194: ok 2701 194: ok 2702 194: ok 2703 194: ok 2704 194: ok 2705 194: ok 2706 194: ok 2707 194: ok 2708 194: ok 2709 194: ok 2710 194: ok 2711 194: ok 2712 194: ok 2713 194: ok 2714 194: ok 2715 194: ok 2716 194: ok 2717 194: ok 2718 194: ok 2719 194: ok 2720 194: ok 2721 194: ok 2722 194: ok 2723 194: ok 2724 194: ok 2725 194: ok 2726 194: ok 2727 194: ok 2728 194: ok 2729 194: ok 2730 194: ok 2731 194: ok 2732 194: ok 2733 194: ok 2734 194: ok 2735 194: ok 2736 194: ok 2737 194: ok 2738 194: ok 2739 194: ok 2740 194: ok 2741 194: ok 2742 194: ok 2743 194: ok 2744 194: ok 2745 194: ok 2746 194: ok 2747 194: ok 2748 194: ok 2749 194: ok 2750 194: ok 2751 194: ok 2752 194: ok 2753 194: ok 2754 194: ok 2755 194: ok 2756 194: ok 2757 194: ok 2758 194: ok 2759 194: ok 2760 194: ok 2761 194: ok 2762 194: ok 2763 194: ok 2764 194: ok 2765 194: ok 2766 194: ok 2767 194: ok 2768 194: ok 2769 194: ok 2770 194: ok 2771 194: ok 2772 194: ok 2773 194: ok 2774 194: ok 2775 194: ok 2776 194: ok 2777 194: ok 2778 194: ok 2779 194: ok 2780 194: ok 2781 194: ok 2782 194: ok 2783 194: ok 2784 194: ok 2785 194: ok 2786 194: ok 2787 194: ok 2788 194: ok 2789 194: ok 2790 194: ok 2791 194: ok 2792 194: ok 2793 194: ok 2794 194: ok 2795 194: ok 2796 194: ok 2797 194: ok 2798 194: ok 2799 194: ok 2800 194: ok 2801 194: ok 2802 194: ok 2803 194: ok 2804 194: ok 2805 194: ok 2806 194: ok 2807 194: ok 2808 194: ok 2809 194: ok 2810 194: ok 2811 194: ok 2812 194: ok 2813 194: ok 2814 194: ok 2815 194: ok 2816 194: ok 2817 194: ok 2818 194: ok 2819 194: ok 2820 194: ok 2821 194: ok 2822 194: ok 2823 194: ok 2824 194: ok 2825 194: ok 2826 194: ok 2827 194: ok 2828 194: ok 2829 194: ok 2830 194: ok 2831 194: ok 2832 194: ok 2833 194: ok 2834 194: ok 2835 194: ok 2836 194: ok 2837 194: ok 2838 194: ok 2839 194: ok 2840 194: ok 2841 194: ok 2842 194: ok 2843 194: ok 2844 194: ok 2845 194: ok 2846 194: ok 2847 194: ok 2848 194: ok 2849 194: ok 2850 194: ok 2851 194: ok 2852 194: ok 2853 194: ok 2854 194: ok 2855 194: ok 2856 194: ok 2857 194: ok 2858 194: ok 2859 194: ok 2860 194: ok 2861 194: ok 2862 194: ok 2863 194: ok 2864 194: ok 2865 194: ok 2866 194: ok 2867 194: ok 2868 194: ok 2869 194: ok 2870 194: ok 2871 194: ok 2872 194: ok 2873 194: ok 2874 194: ok 2875 194: ok 2876 194: ok 2877 194: ok 2878 194: ok 2879 194: ok 2880 194: ok 2881 194: ok 2882 194: ok 2883 194: ok 2884 194: ok 2885 194: ok 2886 194: ok 2887 194: ok 2888 194: ok 2889 194: ok 2890 194: ok 2891 194: ok 2892 194: ok 2893 194: ok 2894 194: ok 2895 194: ok 2896 194: ok 2897 194: ok 2898 194: ok 2899 194: ok 2900 194: ok 2901 194: ok 2902 194: ok 2903 194: ok 2904 194: ok 2905 194: ok 2906 194: ok 2907 194: ok 2908 194: ok 2909 194: ok 2910 194: ok 2911 194: ok 2912 194: ok 2913 194: ok 2914 194: ok 2915 194: ok 2916 194: ok 2917 194: ok 2918 194: ok 2919 194: ok 2920 194: ok 2921 194: ok 2922 194: ok 2923 194: ok 2924 194: ok 2925 194: ok 2926 194: ok 2927 194: ok 2928 194: ok 2929 194: ok 2930 194: ok 2931 194: ok 2932 194: ok 2933 194: ok 2934 194: ok 2935 194: ok 2936 194: ok 2937 194: ok 2938 194: ok 2939 194: ok 2940 194: ok 2941 194: ok 2942 194: ok 2943 194: ok 2944 194: ok 2945 194: ok 2946 194: ok 2947 194: ok 2948 194: ok 2949 194: ok 2950 194: ok 2951 194: ok 2952 194: ok 2953 194: ok 2954 194: ok 2955 194: ok 2956 194: ok 2957 194: ok 2958 194: ok 2959 194: ok 2960 194: ok 2961 194: ok 2962 194: ok 2963 194: ok 2964 194: ok 2965 194: ok 2966 194: ok 2967 194: ok 2968 194: ok 2969 194: ok 2970 194: ok 2971 194: ok 2972 194: ok 2973 194: ok 2974 194: ok 2975 194: ok 2976 194: ok 2977 194: ok 2978 194: ok 2979 194: ok 2980 194: ok 2981 194: ok 2982 194: ok 2983 194: ok 2984 194: ok 2985 194: ok 2986 194: ok 2987 194: ok 2988 194: ok 2989 194: ok 2990 194: ok 2991 194: ok 2992 194: ok 2993 194: ok 2994 194: ok 2995 194: ok 2996 194: ok 2997 194: ok 2998 194: ok 2999 194: ok 3000 194: ok 3001 194: ok 3002 194: ok 3003 194: ok 3004 194: ok 3005 194: ok 3006 194: ok 3007 194: ok 3008 194: ok 3009 194: ok 3010 194: ok 3011 194: ok 3012 194: ok 3013 194: ok 3014 194: ok 3015 194: ok 3016 194: ok 3017 194: ok 3018 194: ok 3019 194: ok 3020 194: ok 3021 194: ok 3022 194: ok 3023 194: ok 3024 194: ok 3025 194: ok 3026 194: ok 3027 194: ok 3028 194: ok 3029 194: ok 3030 194: ok 3031 194: ok 3032 194: ok 3033 194: ok 3034 194: ok 3035 194: ok 3036 194: ok 3037 194: ok 3038 194: ok 3039 194: ok 3040 194: ok 3041 194: ok 3042 194: ok 3043 194: ok 3044 194: ok 3045 194: ok 3046 194: ok 3047 194: ok 3048 194: ok 3049 194: ok 3050 194: ok 3051 194: ok 3052 194: ok 3053 194: ok 3054 194: ok 3055 194: ok 3056 194: ok 3057 194: ok 3058 194: ok 3059 194: ok 3060 194: ok 3061 194: ok 3062 194: ok 3063 194: ok 3064 194: ok 3065 194: ok 3066 194: ok 3067 194: ok 3068 194: ok 3069 194: ok 3070 194: ok 3071 194: ok 3072 194: ok 3073 194: ok 3074 194: ok 3075 194: ok 3076 194: ok 3077 194: ok 3078 194: ok 3079 194: ok 3080 194: ok 3081 194: ok 3082 194: ok 3083 194: ok 3084 194: ok 3085 194: ok 3086 194: ok 3087 194: ok 3088 194: ok 3089 194: ok 3090 194: ok 3091 194: ok 3092 194: ok 3093 194: ok 3094 194: ok 3095 194: ok 3096 194: ok 3097 194: ok 3098 194: ok 3099 194: ok 3100 194: ok 3101 194: ok 3102 194: ok 3103 194: ok 3104 194: ok 3105 194: ok 3106 194: ok 3107 194: ok 3108 194: ok 3109 194: ok 3110 194: ok 3111 194: ok 3112 194: ok 3113 194: ok 3114 194: ok 3115 194: ok 3116 194: ok 3117 194: ok 3118 194: ok 3119 194: ok 3120 194: ok 3121 194: ok 3122 194: ok 3123 194: ok 3124 194: ok 3125 194: ok 3126 194: ok 3127 194: ok 3128 194: ok 3129 194: ok 3130 194: ok 3131 194: ok 3132 194: ok 3133 194: ok 3134 194: ok 3135 194: ok 3136 194: ok 3137 194: ok 3138 194: ok 3139 194: ok 3140 194: ok 3141 194: ok 3142 194: ok 3143 194: ok 3144 194: ok 3145 194: ok 3146 194: ok 3147 194: ok 3148 194: ok 3149 194: ok 3150 194: ok 3151 194: ok 3152 194: ok 3153 194: ok 3154 194: ok 3155 194: ok 3156 194: ok 3157 194: ok 3158 194: ok 3159 194: ok 3160 194: ok 3161 194: ok 3162 194: ok 3163 194: ok 3164 194: ok 3165 194: ok 3166 194: ok 3167 194: ok 3168 194: ok 3169 194: ok 3170 194: ok 3171 194: ok 3172 194: ok 3173 194: ok 3174 194: ok 3175 194: ok 3176 194: ok 3177 194: ok 3178 194: ok 3179 194: ok 3180 194: ok 3181 194: ok 3182 194: ok 3183 194: ok 3184 194: ok 3185 194: ok 3186 194: ok 3187 194: ok 3188 194: ok 3189 194: ok 3190 194: ok 3191 194: ok 3192 194: ok 3193 194: ok 3194 194: ok 3195 194: ok 3196 194: ok 3197 194: ok 3198 194: ok 3199 194: ok 3200 194: ok 3201 194: ok 3202 194: ok 3203 194: ok 3204 194: ok 3205 194: ok 3206 194: ok 3207 194: ok 3208 194: ok 3209 194: ok 3210 194: ok 3211 194: ok 3212 194: ok 3213 194: ok 3214 194: ok 3215 194: ok 3216 194: ok 3217 194: ok 3218 194: ok 3219 194: ok 3220 194: ok 3221 194: ok 3222 194: ok 3223 194: ok 3224 194: ok 3225 194: ok 3226 194: ok 3227 194: ok 3228 194: ok 3229 194: ok 3230 194: ok 3231 194: ok 3232 194: ok 3233 194: ok 3234 194: ok 3235 194: ok 3236 194: ok 3237 194: ok 3238 194: ok 3239 194: ok 3240 194: ok 3241 194: ok 3242 194: ok 3243 194: ok 3244 194: ok 3245 194: ok 3246 194: ok 3247 194: ok 3248 194: ok 3249 194: ok 3250 194: ok 3251 194: ok 3252 194: ok 3253 194: ok 3254 194: ok 3255 194: ok 3256 194: ok 3257 194: ok 3258 194: ok 3259 194: ok 3260 194: ok 3261 194: ok 3262 194: ok 3263 194: ok 3264 194: ok 3265 194: ok 3266 194: ok 3267 194: ok 3268 194: ok 3269 194: ok 3270 194: ok 3271 194: ok 3272 194: ok 3273 194: ok 3274 194: ok 3275 194: ok 3276 194: ok 3277 194: ok 3278 194: ok 3279 194: ok 3280 194: ok 3281 194: ok 3282 194: ok 3283 194: ok 3284 194: ok 3285 194: ok 3286 194: ok 3287 194: ok 3288 194: ok 3289 194: ok 3290 194: ok 3291 194: ok 3292 194: ok 3293 194: ok 3294 194: ok 3295 194: ok 3296 194: ok 3297 194: ok 3298 194: ok 3299 194: ok 3300 194: ok 3301 194: ok 3302 194: ok 3303 194: ok 3304 194: ok 3305 194: ok 3306 194: ok 3307 194: ok 3308 194: ok 3309 194: ok 3310 194: ok 3311 194: ok 3312 194: ok 3313 194: ok 3314 194: ok 3315 194: ok 3316 194: ok 3317 194: ok 3318 194: ok 3319 194: ok 3320 194: ok 3321 194: ok 3322 194: ok 3323 194: ok 3324 194: ok 3325 194: ok 3326 194: ok 3327 194: ok 3328 194: ok 3329 194: ok 3330 194: ok 3331 194: ok 3332 194: ok 3333 194: ok 3334 194: ok 3335 194: ok 3336 194: ok 3337 194: ok 3338 194: ok 3339 194: ok 3340 194: ok 3341 194: ok 3342 194: ok 3343 194: ok 3344 194: ok 3345 194: ok 3346 194: ok 3347 194: ok 3348 194: ok 3349 194: ok 3350 194: ok 3351 194: ok 3352 194: ok 3353 194: ok 3354 194: ok 3355 194: ok 3356 194: ok 3357 194: ok 3358 194: ok 3359 194: ok 3360 194: ok 3361 194: ok 3362 194: ok 3363 194: ok 3364 194: ok 3365 194: ok 3366 194: ok 3367 194: ok 3368 194: ok 3369 194: ok 3370 194: ok 3371 194: ok 3372 194: ok 3373 194: ok 3374 194: ok 3375 194: ok 3376 194: ok 3377 194: ok 3378 194: ok 3379 194: ok 3380 194: ok 3381 194: ok 3382 194: ok 3383 194: ok 3384 194: ok 3385 194: ok 3386 194: ok 3387 194: ok 3388 194: ok 3389 194: ok 3390 194: ok 3391 194: ok 3392 194: ok 3393 194: ok 3394 194: ok 3395 194: ok 3396 194: ok 3397 194: ok 3398 194: ok 3399 194: ok 3400 194: ok 3401 194: ok 3402 194: ok 3403 194: ok 3404 194: ok 3405 194: ok 3406 194: ok 3407 194: ok 3408 194: ok 3409 194: ok 3410 194: ok 3411 194: ok 3412 194: ok 3413 194: ok 3414 194: ok 3415 194: ok 3416 194: ok 3417 194: ok 3418 194: ok 3419 194: ok 3420 194: ok 3421 194: ok 3422 194: ok 3423 194: ok 3424 194: ok 3425 194: ok 3426 194: ok 3427 194: ok 3428 194: ok 3429 194: ok 3430 194: ok 3431 194: ok 3432 194: ok 3433 194: ok 3434 194: ok 3435 194: ok 3436 194: ok 3437 194: ok 3438 194: ok 3439 194: ok 3440 194: ok 3441 194: ok 3442 194: ok 3443 194: ok 3444 194: ok 3445 194: ok 3446 194: ok 3447 194: ok 3448 194: ok 3449 194: ok 3450 194: ok 3451 194: ok 3452 194: ok 3453 194: ok 3454 194: ok 3455 194: ok 3456 194: ok 3457 194: ok 3458 194: ok 3459 194: ok 3460 194: ok 3461 194: ok 3462 194: ok 3463 194: ok 3464 194: ok 3465 194: ok 3466 194: ok 3467 194: ok 3468 194: ok 3469 194: ok 3470 194: ok 3471 194: ok 3472 194: ok 3473 194: ok 3474 194: ok 3475 194: ok 3476 194: ok 3477 194: ok 3478 194: ok 3479 194: ok 3480 194: ok 3481 194: ok 3482 194: ok 3483 194: ok 3484 194: ok 3485 194: ok 3486 194: ok 3487 194: ok 3488 194: ok 3489 194: ok 3490 194: ok 3491 194: ok 3492 194: ok 3493 194: ok 3494 194: ok 3495 194: ok 3496 194: ok 3497 194: ok 3498 194: ok 3499 194: ok 3500 194: ok 3501 194: ok 3502 194: ok 3503 194: ok 3504 194: ok 3505 194: ok 3506 194: ok 3507 194: ok 3508 194: ok 3509 194: ok 3510 194: ok 3511 194: ok 3512 194: ok 3513 194: ok 3514 194: ok 3515 194: ok 3516 194: ok 3517 194: ok 3518 194: ok 3519 194: ok 3520 194: ok 3521 194: ok 3522 194: ok 3523 194: ok 3524 194: ok 3525 194: ok 3526 194: ok 3527 194: ok 3528 194: ok 3529 194: ok 3530 194: ok 3531 194: ok 3532 194: ok 3533 194: ok 3534 194: ok 3535 194: ok 3536 194: ok 3537 194: ok 3538 194: ok 3539 194: ok 3540 194: ok 3541 194: ok 3542 194: ok 3543 194: ok 3544 194: ok 3545 194: ok 3546 194: ok 3547 194: ok 3548 194: ok 3549 194: ok 3550 194: ok 3551 194: ok 3552 194: ok 3553 194: ok 3554 194: ok 3555 194: ok 3556 194: ok 3557 194: ok 3558 194: ok 3559 194: ok 3560 194: ok 3561 194: ok 3562 194: ok 3563 194: ok 3564 194: ok 3565 194: ok 3566 194: ok 3567 194: ok 3568 194: ok 3569 194: ok 3570 194: ok 3571 194: ok 3572 194: ok 3573 194: ok 3574 194: ok 3575 194: ok 3576 194: ok 3577 194: ok 3578 194: ok 3579 194: ok 3580 194: ok 3581 194: ok 3582 194: ok 3583 194: ok 3584 194: ok 3585 194: ok 3586 194: ok 3587 194: ok 3588 194: ok 3589 194: ok 3590 194: ok 3591 194: ok 3592 194: ok 3593 194: ok 3594 194: ok 3595 194: ok 3596 194: ok 3597 194: ok 3598 194: ok 3599 194: ok 3600 194: ok 3601 194: ok 3602 194: ok 3603 194: ok 3604 194: ok 3605 194: ok 3606 194: ok 3607 194: ok 3608 194: ok 3609 194: ok 3610 194: ok 3611 194: ok 3612 194: ok 3613 194: ok 3614 194: ok 3615 194: ok 3616 194: ok 3617 194: ok 3618 194: ok 3619 194: ok 3620 194: ok 3621 194: ok 3622 194: ok 3623 194: ok 3624 194: ok 3625 194: ok 3626 194: ok 3627 194: ok 3628 194: ok 3629 194: ok 3630 194: ok 3631 194: ok 3632 194: ok 3633 194: ok 3634 194: ok 3635 194: ok 3636 194: ok 3637 194: ok 3638 194: ok 3639 194: ok 3640 194: ok 3641 194: ok 3642 194: ok 3643 194: ok 3644 194: ok 3645 194: ok 3646 194: ok 3647 194: ok 3648 194: ok 3649 194: ok 3650 194: ok 3651 194: ok 3652 194: ok 3653 194: ok 3654 194: ok 3655 194: ok 3656 194: ok 3657 194: ok 3658 194: ok 3659 194: ok 3660 194: ok 3661 194: ok 3662 194: ok 3663 194: ok 3664 194: ok 3665 194: ok 3666 194: ok 3667 194: ok 3668 194: ok 3669 194: ok 3670 194: ok 3671 194: ok 3672 194: ok 3673 194: ok 3674 194: ok 3675 194: ok 3676 194: ok 3677 194: ok 3678 194: ok 3679 194: ok 3680 194: ok 3681 194: ok 3682 194: ok 3683 194: ok 3684 194: ok 3685 194: ok 3686 194: ok 3687 194: ok 3688 194: ok 3689 194: ok 3690 194: ok 3691 194: ok 3692 194: ok 3693 194: ok 3694 194: ok 3695 194: ok 3696 194: ok 3697 194: ok 3698 194: ok 3699 194: ok 3700 194: ok 3701 194: ok 3702 194: ok 3703 194: ok 3704 194: ok 3705 194: ok 3706 194: ok 3707 194: ok 3708 194: ok 3709 194: ok 3710 194: ok 3711 194: ok 3712 194: ok 3713 194: ok 3714 194: ok 3715 194: ok 3716 194: ok 3717 194: ok 3718 194: ok 3719 194: ok 3720 194: ok 3721 194: ok 3722 194: ok 3723 194: ok 3724 194: ok 3725 194: ok 3726 194: ok 3727 194: ok 3728 194: ok 3729 194: ok 3730 194: ok 3731 194: ok 3732 194: ok 3733 194: ok 3734 194: ok 3735 194: ok 3736 194: ok 3737 194: ok 3738 194: ok 3739 194: ok 3740 194: ok 3741 194: ok 3742 194: ok 3743 194: ok 3744 194: ok 3745 194: ok 3746 194: ok 3747 194: ok 3748 194: ok 3749 194: ok 3750 194: ok 3751 194: ok 3752 194: ok 3753 194: ok 3754 194: ok 3755 194: ok 3756 194: ok 3757 194: ok 3758 194: ok 3759 194: ok 3760 194: ok 3761 194: ok 3762 194: ok 3763 194: ok 3764 194: ok 3765 194: ok 3766 194: ok 3767 194: ok 3768 194: ok 3769 194: ok 3770 194: ok 3771 194: ok 3772 194: ok 3773 194: ok 3774 194: ok 3775 194: ok 3776 194: ok 3777 194: ok 3778 194: ok 3779 194: ok 3780 194: ok 3781 194: ok 3782 194: ok 3783 194: ok 3784 194: ok 3785 194: ok 3786 194: ok 3787 194: ok 3788 194: ok 3789 194: ok 3790 194: ok 3791 194: ok 3792 194: ok 3793 194: ok 3794 194: ok 3795 194: ok 3796 194: ok 3797 194: ok 3798 194: ok 3799 194: ok 3800 194: ok 3801 194: ok 3802 194: ok 3803 194: ok 3804 194: ok 3805 194: ok 3806 194: ok 3807 194: ok 3808 194: ok 3809 194: ok 3810 194: ok 3811 194: ok 3812 194: ok 3813 194: ok 3814 194: ok 3815 194: ok 3816 194: ok 3817 194: ok 3818 194: ok 3819 194: ok 3820 194: ok 3821 194: ok 3822 194: ok 3823 194: ok 3824 194: ok 3825 194: ok 3826 194: ok 3827 194: ok 3828 194: ok 3829 194: ok 3830 194: ok 3831 194: ok 3832 194: ok 3833 194: ok 3834 194: ok 3835 194: ok 3836 194: ok 3837 194: ok 3838 194: ok 3839 194: ok 3840 194: ok 3841 194: ok 3842 194: ok 3843 194: ok 3844 194: ok 3845 194: ok 3846 194: ok 3847 194: ok 3848 194: ok 3849 194: ok 3850 194: ok 3851 194: ok 3852 194: ok 3853 194: ok 3854 194: ok 3855 194: ok 3856 194: ok 3857 194: ok 3858 194: ok 3859 194: ok 3860 194: ok 3861 194: ok 3862 194: ok 3863 194: ok 3864 194: ok 3865 194: ok 3866 194: ok 3867 194: ok 3868 194: ok 3869 194: ok 3870 194: ok 3871 194: ok 3872 194: ok 3873 194: ok 3874 194: ok 3875 194: ok 3876 194: ok 3877 194: ok 3878 194: ok 3879 194: ok 3880 194: ok 3881 194: ok 3882 194: ok 3883 194: ok 3884 194: ok 3885 194: ok 3886 194: ok 3887 194: ok 3888 194: ok 3889 194: ok 3890 194: ok 3891 194: ok 3892 194: ok 3893 194: ok 3894 194: ok 3895 194: ok 3896 194: ok 3897 194: ok 3898 194: ok 3899 194: ok 3900 194: ok 3901 194: ok 3902 194: ok 3903 194: ok 3904 194: ok 3905 194: ok 3906 194: ok 3907 194: ok 3908 194: ok 3909 194: ok 3910 194: ok 3911 194: ok 3912 194: ok 3913 194: ok 3914 194: ok 3915 194: ok 3916 194: ok 3917 194: ok 3918 194: ok 3919 194: ok 3920 194: ok 3921 194: ok 3922 194: ok 3923 194: ok 3924 194: ok 3925 194: ok 3926 194: ok 3927 194: ok 3928 194: ok 3929 194: ok 3930 194: ok 3931 194: ok 3932 194: ok 3933 194: ok 3934 194: ok 3935 194: ok 3936 194: ok 3937 194: ok 3938 194: ok 3939 194: ok 3940 194: ok 3941 194: ok 3942 194: ok 3943 194: ok 3944 194: ok 3945 194: ok 3946 194: ok 3947 194: ok 3948 194: ok 3949 194: ok 3950 194: ok 3951 194: ok 3952 194: ok 3953 194: ok 3954 194: ok 3955 194: ok 3956 194: ok 3957 194: ok 3958 194: ok 3959 194: ok 3960 194: ok 3961 194: ok 3962 194: ok 3963 194: ok 3964 194: ok 3965 194: ok 3966 194: ok 3967 194: ok 3968 194: ok 3969 194: ok 3970 194: ok 3971 194: ok 3972 194: ok 3973 194: ok 3974 194: ok 3975 194: ok 3976 194: ok 3977 194: ok 3978 194: ok 3979 194: ok 3980 194: ok 3981 194: ok 3982 194: ok 3983 194: ok 3984 194: ok 3985 194: ok 3986 194: ok 3987 194: ok 3988 194: ok 3989 194: ok 3990 194: ok 3991 194: ok 3992 194: ok 3993 194: ok 3994 194: ok 3995 194: ok 3996 194: ok 3997 194: ok 3998 194: ok 3999 194: ok 4000 194: ok 4001 194: ok 4002 194: ok 4003 194: ok 4004 194: ok 4005 194: ok 4006 194: ok 4007 194: ok 4008 194: ok 4009 194: ok 4010 194: ok 4011 194: ok 4012 194: ok 4013 194: ok 4014 194: ok 4015 194: ok 4016 194: ok 4017 194: ok 4018 194: ok 4019 194: ok 4020 194: ok 4021 194: ok 4022 194: ok 4023 194: ok 4024 194: ok 4025 194: ok 4026 194: ok 4027 194: ok 4028 194: ok 4029 194: ok 4030 194: ok 4031 194: ok 4032 194: ok 4033 194: ok 4034 194: ok 4035 194: ok 4036 194: ok 4037 194: ok 4038 194: ok 4039 194: ok 4040 194: ok 4041 194: ok 4042 194: ok 4043 194: ok 4044 194: ok 4045 194: ok 4046 194: ok 4047 194: ok 4048 194: ok 4049 194: ok 4050 194: ok 4051 194: ok 4052 194: ok 4053 194: ok 4054 194: ok 4055 194: ok 4056 194: ok 4057 194: ok 4058 194: ok 4059 194: ok 4060 194: ok 4061 194: ok 4062 194: ok 4063 194: ok 4064 194: ok 4065 194: ok 4066 194: ok 4067 194: ok 4068 194: ok 4069 194: ok 4070 194: ok 4071 194: ok 4072 194: ok 4073 194: ok 4074 194: ok 4075 194: ok 4076 194: ok 4077 194: ok 4078 194: ok 4079 194: ok 4080 194: ok 4081 194: ok 4082 194: ok 4083 194: ok 4084 194: ok 4085 194: ok 4086 194: ok 4087 194: ok 4088 194: ok 4089 194: ok 4090 194: ok 4091 194: ok 4092 194: ok 4093 194: ok 4094 194: ok 4095 194: ok 4096 194: ok 4097 194: ok 4098 194: ok 4099 194: ok 4100 194: ok 4101 194: ok 4102 194: ok 4103 194: ok 4104 194: ok 4105 194: ok 4106 194: ok 4107 194: ok 4108 194: ok 4109 194: ok 4110 194: ok 4111 194: ok 4112 194: ok 4113 194: ok 4114 194: ok 4115 194: ok 4116 194: ok 4117 194: ok 4118 194: ok 4119 194: ok 4120 194: ok 4121 194: ok 4122 194: ok 4123 194: ok 4124 194: ok 4125 194: ok 4126 194: ok 4127 194: ok 4128 194: ok 4129 194: ok 4130 194: ok 4131 194: ok 4132 194: ok 4133 194: ok 4134 194: ok 4135 194: ok 4136 194: ok 4137 194: ok 4138 194: ok 4139 194: ok 4140 194: ok 4141 194: ok 4142 194: ok 4143 194: ok 4144 194: ok 4145 194: ok 4146 194: ok 4147 194: ok 4148 194: ok 4149 194: ok 4150 194: ok 4151 194: ok 4152 194: ok 4153 194: ok 4154 194: ok 4155 194: ok 4156 194: ok 4157 194: ok 4158 194: ok 4159 194: ok 4160 194: ok 4161 194: ok 4162 194: ok 4163 194: ok 4164 194: ok 4165 194: ok 4166 194: ok 4167 194: ok 4168 194: ok 4169 194: ok 4170 194: ok 4171 194: ok 4172 194: ok 4173 194: ok 4174 194: ok 4175 194: ok 4176 194: ok 4177 194: ok 4178 194: ok 4179 194: ok 4180 194: ok 4181 194: ok 4182 194: ok 4183 194: ok 4184 194: ok 4185 194: ok 4186 194: ok 4187 194: ok 4188 194: ok 4189 194: ok 4190 194: ok 4191 194: ok 4192 194: ok 4193 194: ok 4194 194: ok 4195 194: ok 4196 194: ok 4197 194: ok 4198 194: ok 4199 194: ok 4200 194: ok 4201 194: ok 4202 194: ok 4203 194: ok 4204 194: ok 4205 194: ok 4206 194: ok 4207 194: ok 4208 194: ok 4209 194: ok 4210 194: ok 4211 194: ok 4212 194: ok 4213 194: ok 4214 194: ok 4215 194: ok 4216 194: ok 4217 194: ok 4218 194: ok 4219 194: ok 4220 194: ok 4221 194: ok 4222 194: ok 4223 194: ok 4224 194: ok 4225 194: ok 4226 194: ok 4227 194: ok 4228 194: ok 4229 194: ok 4230 194: ok 4231 194: ok 4232 194: ok 4233 194: ok 4234 194: ok 4235 194: ok 4236 194: ok 4237 194: ok 4238 194: ok 4239 194: ok 4240 194: ok 4241 194: ok 4242 194: ok 4243 194: ok 4244 194: ok 4245 194: ok 4246 194: ok 4247 194: ok 4248 194: ok 4249 194: ok 4250 194: ok 4251 194: ok 4252 194: ok 4253 194: ok 4254 194: ok 4255 194: ok 4256 194: ok 4257 194: ok 4258 194: ok 4259 194: ok 4260 194: ok 4261 194: ok 4262 194: ok 4263 194: ok 4264 194: ok 4265 194: ok 4266 194: ok 4267 194: ok 4268 194: ok 4269 194: ok 4270 194: ok 4271 194: ok 4272 194: ok 4273 194: ok 4274 194: ok 4275 194: ok 4276 194: ok 4277 194: ok 4278 194: ok 4279 194: ok 4280 194: ok 4281 194: ok 4282 194: ok 4283 194: ok 4284 194: ok 4285 194: ok 4286 194: ok 4287 194: ok 4288 194: ok 4289 194: ok 4290 194: ok 4291 194: ok 4292 194: ok 4293 194: ok 4294 194: ok 4295 194: ok 4296 194: ok 4297 194: ok 4298 194: ok 4299 194: ok 4300 194: ok 4301 194: ok 4302 194: ok 4303 194: ok 4304 194: ok 4305 194: ok 4306 194: ok 4307 194: ok 4308 194: ok 4309 194: ok 4310 194: ok 4311 194: ok 4312 194: ok 4313 194: ok 4314 194: ok 4315 194: ok 4316 194: ok 4317 194: ok 4318 194: ok 4319 194: ok 4320 194: ok 4321 194: ok 4322 194: ok 4323 194: ok 4324 194: ok 4325 194: ok 4326 194: ok 4327 194: ok 4328 194: ok 4329 194: ok 4330 194: ok 4331 194: ok 4332 194: ok 4333 194: ok 4334 194: ok 4335 194: ok 4336 194: ok 4337 194: ok 4338 194: ok 4339 194: ok 4340 194: ok 4341 194: ok 4342 194: ok 4343 194: ok 4344 194: ok 4345 194: ok 4346 194: ok 4347 194: ok 4348 194: ok 4349 194: ok 4350 194: ok 4351 194: ok 4352 194: ok 4353 194: ok 4354 194: ok 4355 194: ok 4356 194: ok 4357 194: ok 4358 194: ok 4359 194: ok 4360 194: ok 4361 194: ok 4362 194: ok 4363 194: ok 4364 194: ok 4365 194: ok 4366 194: ok 4367 194: ok 4368 194: ok 4369 194: ok 4370 194: ok 4371 194: ok 4372 194: ok 4373 194: ok 4374 194: ok 4375 194: ok 4376 194: ok 4377 194: ok 4378 194: ok 4379 194: ok 4380 194: ok 4381 194: ok 4382 194: ok 4383 194: ok 4384 194: ok 4385 194: ok 4386 194: ok 4387 194: ok 4388 194: ok 4389 194: ok 4390 194: ok 4391 194: ok 4392 194: ok 4393 194: ok 4394 194: ok 4395 194: ok 4396 194: ok 4397 194: ok 4398 194: ok 4399 194: ok 4400 194: ok 4401 194: ok 4402 194: ok 4403 194: ok 4404 194: ok 4405 194: ok 4406 194: ok 4407 194: ok 4408 194: ok 4409 194: ok 4410 194: ok 4411 194: ok 4412 194: ok 4413 194: ok 4414 194: ok 4415 194: ok 4416 194: ok 4417 194: ok 4418 194: ok 4419 194: ok 4420 194: ok 4421 194: ok 4422 194: ok 4423 194: ok 4424 194: ok 4425 194: ok 4426 194: ok 4427 194: ok 4428 194: ok 4429 194: ok 4430 194: ok 4431 194: ok 4432 194: ok 4433 194: ok 4434 194: ok 4435 194: ok 4436 194: ok 4437 194: ok 4438 194: ok 4439 194: ok 4440 194: ok 4441 194: ok 4442 194: ok 4443 194: ok 4444 194: ok 4445 194: ok 4446 194: ok 4447 194: ok 4448 194: ok 4449 194: ok 4450 194: ok 4451 194: ok 4452 194: ok 4453 194: ok 4454 194: ok 4455 194: ok 4456 194: ok 4457 194: ok 4458 194: ok 4459 194: ok 4460 194: ok 4461 194: ok 4462 194: ok 4463 194: ok 4464 194: ok 4465 194: ok 4466 194: ok 4467 194: ok 4468 194: ok 4469 194: ok 4470 194: ok 4471 194: ok 4472 194: ok 4473 194: ok 4474 194: ok 4475 194: ok 4476 194: ok 4477 194: ok 4478 194: ok 4479 194: ok 4480 194: ok 4481 194: ok 4482 194: ok 4483 194: ok 4484 194: ok 4485 194: ok 4486 194: ok 4487 194: ok 4488 194: ok 4489 194: ok 4490 194: ok 4491 194: ok 4492 194: ok 4493 194: ok 4494 194: ok 4495 194: ok 4496 194: ok 4497 194: ok 4498 194: ok 4499 194: ok 4500 194: ok 4501 194: ok 4502 194: ok 4503 194: ok 4504 194: ok 4505 194: ok 4506 194: ok 4507 194: ok 4508 194: ok 4509 194: ok 4510 194: ok 4511 194: ok 4512 194: ok 4513 194: ok 4514 194: ok 4515 194: ok 4516 194: ok 4517 194: ok 4518 194: ok 4519 194: ok 4520 194: ok 4521 194: ok 4522 194: ok 4523 194: ok 4524 194: ok 4525 194: ok 4526 194: ok 4527 194: ok 4528 194: ok 4529 194: ok 4530 194: ok 4531 194: ok 4532 194: ok 4533 194: ok 4534 194: ok 4535 194: ok 4536 194: ok 4537 194: ok 4538 194: ok 4539 194: ok 4540 194: ok 4541 194: ok 4542 194: ok 4543 194: ok 4544 194: ok 4545 194: ok 4546 194: ok 4547 194: ok 4548 194: ok 4549 194: ok 4550 194: ok 4551 194: ok 4552 194: ok 4553 194: ok 4554 194: ok 4555 194: ok 4556 194: ok 4557 194: ok 4558 194: ok 4559 194: ok 4560 194: ok 4561 194: ok 4562 194: ok 4563 194: ok 4564 194: ok 4565 194: ok 4566 194: ok 4567 194: ok 4568 194: ok 4569 194: ok 4570 194: ok 4571 194: ok 4572 194: ok 4573 194: ok 4574 194: ok 4575 194: ok 4576 194: ok 4577 194: ok 4578 194: ok 4579 194: ok 4580 194: ok 4581 194: ok 4582 194: ok 4583 194: ok 4584 194: ok 4585 194: ok 4586 194: ok 4587 194: ok 4588 194: ok 4589 194: ok 4590 194: ok 4591 194: ok 4592 194: ok 4593 194: ok 4594 194: ok 4595 194: ok 4596 194: ok 4597 194: ok 4598 194: ok 4599 194: ok 4600 194: ok 4601 194: ok 4602 194: ok 4603 194: ok 4604 194: ok 4605 194: ok 4606 194: ok 4607 194: ok 4608 194: ok 4609 194: ok 4610 194: ok 4611 194: ok 4612 194: ok 4613 194: ok 4614 194: ok 4615 194: ok 4616 194: ok 4617 194: ok 4618 194: ok 4619 194: ok 4620 194: ok 4621 194: ok 4622 194: ok 4623 194: ok 4624 194: ok 4625 194: ok 4626 194: ok 4627 194: ok 4628 194: ok 4629 194: ok 4630 194: ok 4631 194: ok 4632 194: ok 4633 194: ok 4634 194: ok 4635 194: ok 4636 194: ok 4637 194: ok 4638 194: ok 4639 194: ok 4640 194: ok 4641 194: ok 4642 194: ok 4643 194: ok 4644 194: ok 4645 194: ok 4646 194: ok 4647 194: ok 4648 194: ok 4649 194: ok 4650 194: ok 4651 194: ok 4652 194: ok 4653 194: ok 4654 194: ok 4655 194: ok 4656 194: ok 4657 194: ok 4658 194: ok 4659 194: ok 4660 194: ok 4661 194: ok 4662 194: ok 4663 194: ok 4664 194: ok 4665 194: ok 4666 194: ok 4667 194: ok 4668 194: ok 4669 194: ok 4670 194: ok 4671 194: ok 4672 194: ok 4673 194: ok 4674 194: ok 4675 194: ok 4676 194: ok 4677 194: ok 4678 194: ok 4679 194: ok 4680 194: ok 4681 194: ok 4682 194: ok 4683 194: ok 4684 194: ok 4685 194: ok 4686 194: ok 4687 194: ok 4688 194: ok 4689 194: ok 4690 194: ok 4691 194: ok 4692 194: ok 4693 194: ok 4694 194: ok 4695 194: ok 4696 194: ok 4697 194: ok 4698 194: ok 4699 194: ok 4700 194: ok 4701 194: ok 4702 194: ok 4703 194: ok 4704 194: ok 4705 194: ok 4706 194: ok 4707 194: ok 4708 194: ok 4709 194: ok 4710 194: ok 4711 194: ok 4712 194: ok 4713 194: ok 4714 194: ok 4715 194: ok 4716 194: ok 4717 194: ok 4718 194: ok 4719 194: ok 4720 194: ok 4721 194: ok 4722 194: ok 4723 194: ok 4724 194: ok 4725 194: ok 4726 194: ok 4727 194: ok 4728 194: ok 4729 194: ok 4730 194: ok 4731 194: ok 4732 194: ok 4733 194: ok 4734 194: ok 4735 194: ok 4736 194: ok 4737 194: ok 4738 194: ok 4739 194: ok 4740 194: ok 4741 194: ok 4742 194: ok 4743 194: ok 4744 194: ok 4745 194: ok 4746 194: ok 4747 194: ok 4748 194: ok 4749 194: ok 4750 194: ok 4751 194: ok 4752 194: ok 4753 194: ok 4754 194: ok 4755 194: ok 4756 194: ok 4757 194: ok 4758 194: ok 4759 194: ok 4760 194: ok 4761 194: ok 4762 194: ok 4763 194: ok 4764 194: ok 4765 194: ok 4766 194: ok 4767 194: ok 4768 194: ok 4769 194: ok 4770 194: ok 4771 194: ok 4772 194: ok 4773 194: ok 4774 194: ok 4775 194: ok 4776 194: ok 4777 194: ok 4778 194: ok 4779 194: ok 4780 194: ok 4781 194: ok 4782 194: ok 4783 194: ok 4784 194: ok 4785 194: ok 4786 194: ok 4787 194: ok 4788 194: ok 4789 194: ok 4790 194: ok 4791 194: ok 4792 194: ok 4793 194: ok 4794 194: ok 4795 194: ok 4796 194: ok 4797 194: ok 4798 194: ok 4799 194: ok 4800 194: ok 4801 194: ok 4802 194: ok 4803 194: ok 4804 194: ok 4805 194: ok 4806 194: ok 4807 194: ok 4808 194: ok 4809 194: ok 4810 194: ok 4811 194: ok 4812 194: ok 4813 194: ok 4814 194: ok 4815 194: ok 4816 194: ok 4817 194: ok 4818 194: ok 4819 194: ok 4820 194: ok 4821 194: ok 4822 194: ok 4823 194: ok 4824 194: ok 4825 194: ok 4826 194: ok 4827 194: ok 4828 194: ok 4829 194: ok 4830 194: ok 4831 194: ok 4832 194: ok 4833 194: ok 4834 194: ok 4835 194: ok 4836 194: ok 4837 194: ok 4838 194: ok 4839 194: ok 4840 194: ok 4841 194: ok 4842 194: ok 4843 194: ok 4844 194: ok 4845 194: ok 4846 194: ok 4847 194: ok 4848 194: ok 4849 194: ok 4850 194: ok 4851 194: ok 4852 194: ok 4853 194: ok 4854 194: ok 4855 194: ok 4856 194: ok 4857 194: ok 4858 194: ok 4859 194: ok 4860 194: ok 4861 194: ok 4862 194: ok 4863 194: ok 4864 194: ok 4865 194: ok 4866 194: ok 4867 194: ok 4868 194: ok 4869 194: ok 4870 194: ok 4871 194: ok 4872 194: ok 4873 194: ok 4874 194: ok 4875 194: ok 4876 194: ok 4877 194: ok 4878 194: ok 4879 194: ok 4880 194: ok 4881 194: ok 4882 194: ok 4883 194: ok 4884 194: ok 4885 194: ok 4886 194: ok 4887 194: ok 4888 194: ok 4889 194: ok 4890 194: ok 4891 194: ok 4892 194: ok 4893 194: ok 4894 194: ok 4895 194: ok 4896 194: ok 4897 194: ok 4898 194: ok 4899 194: ok 4900 194: ok 4901 194: ok 4902 194: ok 4903 194: ok 4904 194: ok 4905 194: ok 4906 194: ok 4907 194: ok 4908 194: ok 4909 194: ok 4910 194: ok 4911 194: ok 4912 194: ok 4913 194: ok 4914 194: ok 4915 194: ok 4916 194: ok 4917 194: ok 4918 194: ok 4919 194: ok 4920 194: ok 4921 194: ok 4922 194: ok 4923 194: ok 4924 194: ok 4925 194: ok 4926 194: ok 4927 194: ok 4928 194: ok 4929 194: ok 4930 194: ok 4931 194: ok 4932 194: ok 4933 194: ok 4934 194: ok 4935 194: ok 4936 194: ok 4937 194: ok 4938 194: ok 4939 194: ok 4940 194: ok 4941 194: ok 4942 194: ok 4943 194: ok 4944 194: ok 4945 194: ok 4946 194: ok 4947 194: ok 4948 194: ok 4949 194: ok 4950 194: ok 4951 194: ok 4952 194: ok 4953 194: ok 4954 194: ok 4955 194: ok 4956 194: ok 4957 194: ok 4958 194: ok 4959 194: ok 4960 194: ok 4961 194: ok 4962 194: ok 4963 194: ok 4964 194: ok 4965 194: ok 4966 194: ok 4967 194: ok 4968 194: ok 4969 194: ok 4970 194: ok 4971 194: ok 4972 194: ok 4973 194: ok 4974 194: ok 4975 194: ok 4976 194: ok 4977 194: ok 4978 194: ok 4979 194: ok 4980 194: ok 4981 194: ok 4982 194: ok 4983 194: ok 4984 194: ok 4985 194: ok 4986 194: ok 4987 194: ok 4988 194: ok 4989 194: ok 4990 194: ok 4991 194: ok 4992 194: ok 4993 194: ok 4994 194: ok 4995 194: ok 4996 194: ok 4997 194: ok 4998 194: ok 4999 194: ok 5000 194: ok 5001 194: ok 5002 194: ok 5003 194: ok 5004 194: ok 5005 194: ok 5006 194: ok 5007 194: ok 5008 194: ok 5009 194: ok 5010 194: ok 5011 194: ok 5012 194: ok 5013 194: ok 5014 194: ok 5015 194: ok 5016 194: ok 5017 194: ok 5018 194: ok 5019 194: ok 5020 194: ok 5021 194: ok 5022 194: ok 5023 194: ok 5024 194: ok 5025 194: ok 5026 194: ok 5027 194: ok 5028 194: ok 5029 194: ok 5030 194: ok 5031 194: ok 5032 194: ok 5033 194: ok 5034 194: ok 5035 194: ok 5036 194: ok 5037 194: ok 5038 194: ok 5039 194: ok 5040 194: ok 5041 194: ok 5042 194: ok 5043 194: ok 5044 194: ok 5045 194: ok 5046 194: ok 5047 194: ok 5048 194: ok 5049 194: ok 5050 194: ok 5051 194: ok 5052 194: ok 5053 194: ok 5054 194: ok 5055 194: ok 5056 194: ok 5057 194: ok 5058 194: ok 5059 194: ok 5060 194: ok 5061 194: ok 5062 194: ok 5063 194: ok 5064 194: ok 5065 194: ok 5066 194: ok 5067 194: ok 5068 194: ok 5069 194: ok 5070 194: ok 5071 194: ok 5072 194: ok 5073 194: ok 5074 194: ok 5075 194: ok 5076 194: ok 5077 194: ok 5078 194: ok 5079 194: ok 5080 194: ok 5081 194: ok 5082 194: ok 5083 194: ok 5084 194: ok 5085 194: ok 5086 194: ok 5087 194: ok 5088 194: ok 5089 194: ok 5090 194: ok 5091 194: ok 5092 194: ok 5093 194: ok 5094 194: ok 5095 194: ok 5096 194: ok 5097 194: ok 5098 194: ok 5099 194: ok 5100 194: ok 5101 194: ok 5102 194: ok 5103 194: ok 5104 194: ok 5105 194: ok 5106 194: ok 5107 194: ok 5108 194: ok 5109 194: ok 5110 194: ok 5111 194: ok 5112 194: ok 5113 194: ok 5114 194: ok 5115 194: ok 5116 194: ok 5117 194: ok 5118 194: ok 5119 194: ok 5120 194: ok 5121 194: ok 5122 194: ok 5123 194: ok 5124 194: ok 5125 194: ok 5126 194: ok 5127 194: ok 5128 194: ok 5129 194: ok 5130 194: ok 5131 194: ok 5132 194: ok 5133 194: ok 5134 194: ok 5135 194: ok 5136 194: ok 5137 194: ok 5138 194: ok 5139 194: ok 5140 194: ok 5141 194: ok 5142 194: ok 5143 194: ok 5144 194: ok 5145 194: ok 5146 194: ok 5147 194: ok 5148 194: ok 5149 194: ok 5150 194: ok 5151 194: ok 5152 194: ok 5153 194: ok 5154 194: ok 5155 194: ok 5156 194: ok 5157 194: ok 5158 194: ok 5159 194: ok 5160 194: ok 5161 194: ok 5162 194: ok 5163 194: ok 5164 194: ok 5165 194: ok 5166 194: ok 5167 194: ok 5168 194: ok 5169 194: ok 5170 194: ok 5171 194: ok 5172 194: ok 5173 194: ok 5174 194: ok 5175 194: ok 5176 194: ok 5177 194: ok 5178 194: ok 5179 194: ok 5180 194: ok 5181 194: ok 5182 194: ok 5183 194: ok 5184 194: ok 5185 194: ok 5186 194: ok 5187 194: ok 5188 194: ok 5189 194: ok 5190 194: ok 5191 194: ok 5192 194: ok 5193 194: ok 5194 194: ok 5195 194: ok 5196 194: ok 5197 194: ok 5198 194: ok 5199 194: ok 5200 194: ok 5201 194: ok 5202 194: ok 5203 194: ok 5204 194: ok 5205 194: ok 5206 194: ok 5207 194: ok 5208 194: ok 5209 194: ok 5210 194: ok 5211 194: ok 5212 194: ok 5213 194: ok 5214 194: ok 5215 194: ok 5216 194: ok 5217 194: ok 5218 194: ok 5219 194: ok 5220 194: ok 5221 194: ok 5222 194: ok 5223 194: ok 5224 194: ok 5225 194: ok 5226 194: ok 5227 194: ok 5228 194: ok 5229 194: ok 5230 194: ok 5231 194: ok 5232 194: ok 5233 194: ok 5234 194: ok 5235 194: ok 5236 194: ok 5237 194: ok 5238 194: ok 5239 194: ok 5240 194: ok 5241 194: ok 5242 194: ok 5243 194: ok 5244 194: ok 5245 194: ok 5246 194: ok 5247 194: ok 5248 194: ok 5249 194: ok 5250 194: ok 5251 194: ok 5252 194: ok 5253 194: ok 5254 194: ok 5255 194: ok 5256 194: ok 5257 194: ok 5258 194: ok 5259 194: ok 5260 194: ok 5261 194: ok 5262 194: ok 5263 194: ok 5264 194: ok 5265 194: ok 5266 194: ok 5267 194: ok 5268 194: ok 5269 194: ok 5270 194: ok 5271 194: ok 5272 194: ok 5273 194: ok 5274 194: ok 5275 194: ok 5276 194: ok 5277 194: ok 5278 194: ok 5279 194: ok 5280 194: ok 5281 194: ok 5282 194: ok 5283 194: ok 5284 194: ok 5285 194: ok 5286 194: ok 5287 194: ok 5288 194: ok 5289 194: ok 5290 194: ok 5291 194: ok 5292 194: ok 5293 194: ok 5294 194: ok 5295 194: ok 5296 194: ok 5297 194: ok 5298 194: ok 5299 194: ok 5300 194: ok 5301 194: ok 5302 194: ok 5303 194: ok 5304 194: ok 5305 194: ok 5306 194: ok 5307 194: ok 5308 194: ok 5309 194: ok 5310 194: ok 5311 194: ok 5312 194: ok 5313 194: ok 5314 194: ok 5315 194: ok 5316 194: ok 5317 194: ok 5318 194: ok 5319 194: ok 5320 194: ok 5321 194: ok 5322 194: ok 5323 194: ok 5324 194: ok 5325 194: ok 5326 194: ok 5327 194: ok 5328 194: ok 5329 194: ok 5330 194: ok 5331 194: ok 5332 194: ok 5333 194: ok 5334 194: ok 5335 194: ok 5336 194: ok 5337 194: ok 5338 194: ok 5339 194: ok 5340 194: ok 5341 194: ok 5342 194: ok 5343 194: ok 5344 194: ok 5345 194: ok 5346 194: ok 5347 194: ok 5348 194: ok 5349 194: ok 5350 194: ok 5351 194: ok 5352 194: ok 5353 194: ok 5354 194: ok 5355 194: ok 5356 194: ok 5357 194: ok 5358 194: ok 5359 194: ok 5360 194: ok 5361 194: ok 5362 194: ok 5363 194: ok 5364 194: ok 5365 194: ok 5366 194: ok 5367 194: ok 5368 194: ok 5369 194: ok 5370 194: ok 5371 194: ok 5372 194: ok 5373 194: ok 5374 194: ok 5375 194: ok 5376 194: ok 5377 194: ok 5378 194: ok 5379 194: ok 5380 194: ok 5381 194: ok 5382 194: ok 5383 194: ok 5384 194: ok 5385 194: ok 5386 194: ok 5387 194: ok 5388 194: ok 5389 194: ok 5390 194: ok 5391 194: ok 5392 194: ok 5393 194: ok 5394 194: ok 5395 194: ok 5396 194: ok 5397 194: ok 5398 194: ok 5399 194: ok 5400 194: ok 5401 194: ok 5402 194: ok 5403 194: ok 5404 194: ok 5405 194: ok 5406 194: ok 5407 194: ok 5408 194: ok 5409 194: ok 5410 194: ok 5411 194: ok 5412 194: ok 5413 194: ok 5414 194: ok 5415 194: ok 5416 194: ok 5417 194: ok 5418 194: ok 5419 194: ok 5420 194: ok 5421 194: ok 5422 194: ok 5423 194: ok 5424 194: ok 5425 194: ok 5426 194: ok 5427 194: ok 5428 194: ok 5429 194: ok 5430 194: ok 5431 194: ok 5432 194: ok 5433 194: ok 5434 194: ok 5435 194: ok 5436 194: ok 5437 194: ok 5438 194: ok 5439 194: ok 5440 194: ok 5441 194: ok 5442 194: ok 5443 194: ok 5444 194: ok 5445 194: ok 5446 194: ok 5447 194: ok 5448 194: ok 5449 194: ok 5450 194: ok 5451 194: ok 5452 194: ok 5453 194: ok 5454 194: ok 5455 194: ok 5456 194: ok 5457 194: ok 5458 194: ok 5459 194: ok 5460 194: ok 5461 194: ok 5462 194: ok 5463 194: ok 5464 194: ok 5465 194: ok 5466 194: ok 5467 194: ok 5468 194: ok 5469 194: ok 5470 194: ok 5471 194: ok 5472 194: ok 5473 194: ok 5474 194: ok 5475 194: ok 5476 194: ok 5477 194: ok 5478 194: ok 5479 194: ok 5480 194: ok 5481 194: ok 5482 194: ok 5483 194: ok 5484 194: ok 5485 194: ok 5486 194: ok 5487 194: ok 5488 194: ok 5489 194: ok 5490 194: ok 5491 194: ok 5492 194: ok 5493 194: ok 5494 194: ok 5495 194: ok 5496 194: ok 5497 194: ok 5498 194: ok 5499 194: ok 5500 194: ok 5501 194: ok 5502 194: ok 5503 194: ok 5504 194: ok 5505 194: ok 5506 194: ok 5507 194: ok 5508 194: ok 5509 194: ok 5510 194: ok 5511 194: ok 5512 194: ok 5513 194: ok 5514 194: ok 5515 194: ok 5516 194: ok 5517 194: ok 5518 194: ok 5519 194: ok 5520 194: ok 5521 194: ok 5522 194: ok 5523 194: ok 5524 194: ok 5525 194: ok 5526 194: ok 5527 194: ok 5528 194: ok 5529 194: ok 5530 194: ok 5531 194: ok 5532 194: ok 5533 194: ok 5534 194: ok 5535 194: ok 5536 194: ok 5537 194: ok 5538 194: ok 5539 194: ok 5540 194: ok 5541 194: ok 5542 194: ok 5543 194: ok 5544 194: ok 5545 194: ok 5546 194: ok 5547 194: ok 5548 194: ok 5549 194: ok 5550 194: ok 5551 194: ok 5552 194: ok 5553 194: ok 5554 194: ok 5555 194: ok 5556 194: ok 5557 194: ok 5558 194: ok 5559 194: ok 5560 194: ok 5561 194: ok 5562 194: ok 5563 194: ok 5564 194: ok 5565 194: ok 5566 194: ok 5567 194: ok 5568 194: ok 5569 194: ok 5570 194: ok 5571 194: ok 5572 194: ok 5573 194: ok 5574 194: ok 5575 194: ok 5576 194: ok 5577 194: ok 5578 194: ok 5579 194: ok 5580 194: ok 5581 194: ok 5582 194: ok 5583 194: ok 5584 194: ok 5585 194: ok 5586 194: ok 5587 194: ok 5588 194: ok 5589 194: ok 5590 194: ok 5591 194: ok 5592 194: ok 5593 194: ok 5594 194: ok 5595 194: ok 5596 194: ok 5597 194: ok 5598 194: ok 5599 194: ok 5600 194: ok 5601 194: ok 5602 194: ok 5603 194: ok 5604 194: ok 5605 194: ok 5606 194: ok 5607 194: ok 5608 194: ok 5609 194: ok 5610 194: ok 5611 194: ok 5612 194: ok 5613 194: ok 5614 194: ok 5615 194: ok 5616 194: ok 5617 194: ok 5618 194: ok 5619 194: ok 5620 194: ok 5621 194: ok 5622 194: ok 5623 194: ok 5624 194: ok 5625 194: ok 5626 194: ok 5627 194: ok 5628 194: ok 5629 194: ok 5630 194: ok 5631 194: ok 5632 194: ok 5633 194: ok 5634 194: ok 5635 194: ok 5636 194: ok 5637 194: ok 5638 194: ok 5639 194: ok 5640 194: ok 5641 194: ok 5642 194: ok 5643 194: ok 5644 194: ok 5645 194: ok 5646 194: ok 5647 194: ok 5648 194: ok 5649 194: ok 5650 194: ok 5651 194: ok 5652 194: ok 5653 194: ok 5654 194: ok 5655 194: ok 5656 194: ok 5657 194: ok 5658 194: ok 5659 194: ok 5660 194: ok 5661 194: ok 5662 194: ok 5663 194: ok 5664 194: ok 5665 194: ok 5666 194: ok 5667 194: ok 5668 194: ok 5669 194: ok 5670 194: ok 5671 194: ok 5672 194: ok 5673 194: ok 5674 194: ok 5675 194: ok 5676 194: ok 5677 194: ok 5678 194: ok 5679 194: ok 5680 194: ok 5681 194: ok 5682 194: ok 5683 194: ok 5684 194: ok 5685 194: ok 5686 194: ok 5687 194: ok 5688 194: ok 5689 194: ok 5690 194: ok 5691 194: ok 5692 194: ok 5693 194: ok 5694 194: ok 5695 194: ok 5696 194: ok 5697 194: ok 5698 194: ok 5699 194: ok 5700 194: ok 5701 194: ok 5702 194: ok 5703 194: ok 5704 194: ok 5705 194: ok 5706 194: ok 5707 194: ok 5708 194: ok 5709 194: ok 5710 194: ok 5711 194: ok 5712 194: ok 5713 194: ok 5714 194: ok 5715 194: ok 5716 194: ok 5717 194: ok 5718 194: ok 5719 194: ok 5720 194: ok 5721 194: ok 5722 194: ok 5723 194: ok 5724 194: ok 5725 194: ok 5726 194: ok 5727 194: ok 5728 194: ok 5729 194: ok 5730 194: ok 5731 194: ok 5732 194: ok 5733 194: ok 5734 194: ok 5735 194: ok 5736 194: ok 5737 194: ok 5738 194: ok 5739 194: ok 5740 194: ok 5741 194: ok 5742 194: ok 5743 194: ok 5744 194: ok 5745 194: ok 5746 194: ok 5747 194: ok 5748 194: ok 5749 194: ok 5750 194: ok 5751 194: ok 5752 194: ok 5753 194: ok 5754 194: ok 5755 194: ok 5756 194: ok 5757 194: ok 5758 194: ok 5759 194: ok 5760 194: ok 5761 194: ok 5762 194: ok 5763 194: ok 5764 194: ok 5765 194: ok 5766 194: ok 5767 194: ok 5768 194: ok 5769 194: ok 5770 194: ok 5771 194: ok 5772 194: ok 5773 194: ok 5774 194: ok 5775 194: ok 5776 194: ok 5777 194: ok 5778 194: ok 5779 194: ok 5780 194: ok 5781 194: ok 5782 194: ok 5783 194: ok 5784 194: ok 5785 194: ok 5786 194: ok 5787 194: ok 5788 194: ok 5789 194: ok 5790 194: ok 5791 194: ok 5792 194: ok 5793 194: ok 5794 194: ok 5795 194: ok 5796 194: ok 5797 194: ok 5798 194: ok 5799 194: ok 5800 194: ok 5801 194: ok 5802 194: ok 5803 194: ok 5804 194: ok 5805 194: ok 5806 194: ok 5807 194: ok 5808 194: ok 5809 194: ok 5810 194: ok 5811 194: ok 5812 194: ok 5813 194: ok 5814 194: ok 5815 194: ok 5816 194: ok 5817 194: ok 5818 194: ok 5819 194: ok 5820 194: ok 5821 194: ok 5822 194: ok 5823 194: ok 5824 194: ok 5825 194: ok 5826 194: ok 5827 194: ok 5828 194: ok 5829 194: ok 5830 194: ok 5831 194: ok 5832 194: ok 5833 194: ok 5834 194: ok 5835 194: ok 5836 194: ok 5837 194: ok 5838 194: ok 5839 194: ok 5840 194: ok 5841 194: ok 5842 194: ok 5843 194: ok 5844 194: ok 5845 194: ok 5846 194: ok 5847 194: ok 5848 194: ok 5849 194: ok 5850 194: ok 5851 194: ok 5852 194: ok 5853 194: ok 5854 194: ok 5855 194: ok 5856 194: ok 5857 194: ok 5858 194: ok 5859 194: ok 5860 194: ok 5861 194: ok 5862 194: ok 5863 194: ok 5864 194: ok 5865 194: ok 5866 194: ok 5867 194: ok 5868 194: ok 5869 194: ok 5870 194: ok 5871 194: ok 5872 194: ok 5873 194: ok 5874 194: ok 5875 194: ok 5876 194: ok 5877 194: ok 5878 194: ok 5879 194: ok 5880 194: ok 5881 194: ok 5882 194: ok 5883 194: ok 5884 194: ok 5885 194: ok 5886 194: ok 5887 194: ok 5888 194: ok 5889 194: ok 5890 194: ok 5891 194: ok 5892 194: ok 5893 194: ok 5894 194: ok 5895 194: ok 5896 194: ok 5897 194: ok 5898 194: ok 5899 194: ok 5900 194: ok 5901 194: ok 5902 194: ok 5903 194: ok 5904 194: ok 5905 194: ok 5906 194: ok 5907 194: ok 5908 194: ok 5909 194: ok 5910 194: ok 5911 194: ok 5912 194: ok 5913 194: ok 5914 194: ok 5915 194: ok 5916 194: ok 5917 194: ok 5918 194: ok 5919 194: ok 5920 194: ok 5921 194: ok 5922 194: ok 5923 194: ok 5924 194: ok 5925 194: ok 5926 194: ok 5927 194: ok 5928 194: ok 5929 194: ok 5930 194: ok 5931 194: ok 5932 194: ok 5933 194: ok 5934 194: ok 5935 194: ok 5936 194: ok 5937 194: ok 5938 194: ok 5939 194: ok 5940 194: ok 5941 194: ok 5942 194: ok 5943 194: ok 5944 194: ok 5945 194: ok 5946 194: ok 5947 194: ok 5948 194: ok 5949 194: ok 5950 194: ok 5951 194: ok 5952 194: ok 5953 194: ok 5954 194: ok 5955 194: ok 5956 194: ok 5957 194: ok 5958 194: ok 5959 194: ok 5960 194: ok 5961 194: ok 5962 194: ok 5963 194: ok 5964 194: ok 5965 194: ok 5966 194: ok 5967 194: ok 5968 194: ok 5969 194: ok 5970 194: ok 5971 194: ok 5972 194: ok 5973 194: ok 5974 194: ok 5975 194: ok 5976 194: ok 5977 194: ok 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6594 194: ok 6595 194: ok 6596 194: ok 6597 194: ok 6598 194: ok 6599 194: ok 6600 194: ok 6601 194: ok 6602 194: ok 6603 194: ok 6604 194: ok 6605 194: ok 6606 194: ok 6607 194: ok 6608 194: ok 6609 194: ok 6610 194: ok 6611 194: ok 6612 194: ok 6613 194: ok 6614 194: ok 6615 194: ok 6616 194: ok 6617 194: ok 6618 194: ok 6619 194: ok 6620 194: ok 6621 194: ok 6622 194: ok 6623 194: ok 6624 194: ok 6625 194: ok 6626 194: ok 6627 194: ok 6628 194: ok 6629 194: ok 6630 194: ok 6631 194: ok 6632 194: ok 6633 194: ok 6634 194: ok 6635 194: ok 6636 194: ok 6637 194: ok 6638 194: ok 6639 194: ok 6640 194: ok 6641 194: ok 6642 194: ok 6643 194: ok 6644 194: ok 6645 194: ok 6646 194: ok 6647 194: ok 6648 194: ok 6649 194: ok 6650 194: ok 6651 194: ok 6652 194: ok 6653 194: ok 6654 194: ok 6655 194: ok 6656 194: ok 6657 194: ok 6658 194: ok 6659 194: ok 6660 194: ok 6661 194: ok 6662 194: ok 6663 194: ok 6664 194: ok 6665 194: ok 6666 194: ok 6667 194: ok 6668 194: ok 6669 194: ok 6670 194: ok 6671 194: ok 6672 194: ok 6673 194: ok 6674 194: ok 6675 194: ok 6676 194: ok 6677 194: ok 6678 194: ok 6679 194: ok 6680 194: ok 6681 194: ok 6682 194: ok 6683 194: ok 6684 194: ok 6685 194: ok 6686 194: ok 6687 194: ok 6688 194: ok 6689 194: ok 6690 194: ok 6691 194: ok 6692 194: ok 6693 194: ok 6694 194: ok 6695 194: ok 6696 194: ok 6697 194: ok 6698 194: ok 6699 194: ok 6700 194: ok 6701 194: ok 6702 194: ok 6703 194: ok 6704 194: ok 6705 194: ok 6706 194: ok 6707 194: ok 6708 194: ok 6709 194: ok 6710 194: ok 6711 194: ok 6712 194: ok 6713 194: ok 6714 194: ok 6715 194: ok 6716 194: ok 6717 194: ok 6718 194: ok 6719 194: ok 6720 194: ok 6721 194: ok 6722 194: ok 6723 194: ok 6724 194: ok 6725 194: ok 6726 194: ok 6727 194: ok 6728 194: ok 6729 194: ok 6730 194: ok 6731 194: ok 6732 194: ok 6733 194: ok 6734 194: ok 6735 194: ok 6736 194: ok 6737 194: ok 6738 194: ok 6739 194: ok 6740 194: ok 6741 194: ok 6742 194: ok 6743 194: ok 6744 194: ok 6745 194: ok 6746 194: ok 6747 194: ok 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6825 194: ok 6826 194: ok 6827 194: ok 6828 194: ok 6829 194: ok 6830 194: ok 6831 194: ok 6832 194: ok 6833 194: ok 6834 194: ok 6835 194: ok 6836 194: ok 6837 194: ok 6838 194: ok 6839 194: ok 6840 194: ok 6841 194: ok 6842 194: ok 6843 194: ok 6844 194: ok 6845 194: ok 6846 194: ok 6847 194: ok 6848 194: ok 6849 194: ok 6850 194: ok 6851 194: ok 6852 194: ok 6853 194: ok 6854 194: ok 6855 194: ok 6856 194: ok 6857 194: ok 6858 194: ok 6859 194: ok 6860 194: ok 6861 194: ok 6862 194: ok 6863 194: ok 6864 194: ok 6865 194: ok 6866 194: ok 6867 194: ok 6868 194: ok 6869 194: ok 6870 194: ok 6871 194: ok 6872 194: ok 6873 194: ok 6874 194: ok 6875 194: ok 6876 194: ok 6877 194: ok 6878 194: ok 6879 194: ok 6880 194: ok 6881 194: ok 6882 194: ok 6883 194: ok 6884 194: ok 6885 194: ok 6886 194: ok 6887 194: ok 6888 194: ok 6889 194: ok 6890 194: ok 6891 194: ok 6892 194: ok 6893 194: ok 6894 194: ok 6895 194: ok 6896 194: ok 6897 194: ok 6898 194: ok 6899 194: ok 6900 194: ok 6901 194: ok 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8750 194: ok 8751 194: ok 8752 194: ok 8753 194: ok 8754 194: ok 8755 194: ok 8756 194: ok 8757 194: ok 8758 194: ok 8759 194: ok 8760 194: ok 8761 194: ok 8762 194: ok 8763 194: ok 8764 194: ok 8765 194: ok 8766 194: ok 8767 194: ok 8768 194: ok 8769 194: ok 8770 194: ok 8771 194: ok 8772 194: ok 8773 194: ok 8774 194: ok 8775 194: ok 8776 194: ok 8777 194: ok 8778 194: ok 8779 194: ok 8780 194: ok 8781 194: ok 8782 194: ok 8783 194: ok 8784 194: ok 8785 194: ok 8786 194: ok 8787 194: ok 8788 194: ok 8789 194: ok 8790 194: ok 8791 194: ok 8792 194: ok 8793 194: ok 8794 194: ok 8795 194: ok 8796 194: ok 8797 194: ok 8798 194: ok 8799 194: ok 8800 194: ok 8801 194: ok 8802 194: ok 8803 194: ok 8804 194: ok 8805 194: ok 8806 194: ok 8807 194: ok 8808 194: ok 8809 194: ok 8810 194: ok 8811 194: ok 8812 194: ok 8813 194: ok 8814 194: ok 8815 194: ok 8816 194: ok 8817 194: ok 8818 194: ok 8819 194: ok 8820 194: ok 8821 194: ok 8822 194: ok 8823 194: ok 8824 194: ok 8825 194: ok 8826 194: ok 8827 194: ok 8828 194: ok 8829 194: ok 8830 194: ok 8831 194: ok 8832 194: ok 8833 194: ok 8834 194: ok 8835 194: ok 8836 194: ok 8837 194: ok 8838 194: ok 8839 194: ok 8840 194: ok 8841 194: ok 8842 194: ok 8843 194: ok 8844 194: ok 8845 194: ok 8846 194: ok 8847 194: ok 8848 194: ok 8849 194: ok 8850 194: ok 8851 194: ok 8852 194: ok 8853 194: ok 8854 194: ok 8855 194: ok 8856 194: ok 8857 194: ok 8858 194: ok 8859 194: ok 8860 194: ok 8861 194: ok 8862 194: ok 8863 194: ok 8864 194: ok 8865 194: ok 8866 194: ok 8867 194: ok 8868 194: ok 8869 194: ok 8870 194: ok 8871 194: ok 8872 194: ok 8873 194: ok 8874 194: ok 8875 194: ok 8876 194: ok 8877 194: ok 8878 194: ok 8879 194: ok 8880 194: ok 8881 194: ok 8882 194: ok 8883 194: ok 8884 194: ok 8885 194: ok 8886 194: ok 8887 194: ok 8888 194: ok 8889 194: ok 8890 194: ok 8891 194: ok 8892 194: ok 8893 194: ok 8894 194: ok 8895 194: ok 8896 194: ok 8897 194: ok 8898 194: ok 8899 194: ok 8900 194: ok 8901 194: ok 8902 194: ok 8903 194: ok 8904 194: ok 8905 194: ok 8906 194: ok 8907 194: ok 8908 194: ok 8909 194: ok 8910 194: ok 8911 194: ok 8912 194: ok 8913 194: ok 8914 194: ok 8915 194: ok 8916 194: ok 8917 194: ok 8918 194: ok 8919 194: ok 8920 194: ok 8921 194: ok 8922 194: ok 8923 194: ok 8924 194: ok 8925 194: ok 8926 194: ok 8927 194: ok 8928 194: ok 8929 194: ok 8930 194: ok 8931 194: ok 8932 194: ok 8933 194: ok 8934 194: ok 8935 194: ok 8936 194: ok 8937 194: ok 8938 194: ok 8939 194: ok 8940 194: ok 8941 194: ok 8942 194: ok 8943 194: ok 8944 194: ok 8945 194: ok 8946 194: ok 8947 194: ok 8948 194: ok 8949 194: ok 8950 194: ok 8951 194: ok 8952 194: ok 8953 194: ok 8954 194: ok 8955 194: ok 8956 194: ok 8957 194: ok 8958 194: ok 8959 194: ok 8960 194: ok 8961 194: ok 8962 194: ok 8963 194: ok 8964 194: ok 8965 194: ok 8966 194: ok 8967 194: ok 8968 194: ok 8969 194: ok 8970 194: ok 8971 194: ok 8972 194: ok 8973 194: ok 8974 194: ok 8975 194: ok 8976 194: ok 8977 194: ok 8978 194: ok 8979 194: ok 8980 194: ok 8981 194: ok 8982 194: ok 8983 194: ok 8984 194: ok 8985 194: ok 8986 194: ok 8987 194: ok 8988 194: ok 8989 194: ok 8990 194: ok 8991 194: ok 8992 194: ok 8993 194: ok 8994 194: ok 8995 194: ok 8996 194: ok 8997 194: ok 8998 194: ok 8999 194: ok 9000 194: ok 9001 194: ok 9002 194: ok 9003 194: ok 9004 194: ok 9005 194: ok 9006 194: ok 9007 194: ok 9008 194: ok 9009 194: ok 9010 194: ok 9011 194: ok 9012 194: ok 9013 194: ok 9014 194: ok 9015 194: ok 9016 194: ok 9017 194: ok 9018 194: ok 9019 194: ok 9020 194: ok 9021 194: ok 9022 194: ok 9023 194: ok 9024 194: ok 9025 194: ok 9026 194: ok 9027 194: ok 9028 194: ok 9029 194: ok 9030 194: ok 9031 194: ok 9032 194: ok 9033 194: ok 9034 194: ok 9035 194: ok 9036 194: ok 9037 194: ok 9038 194: ok 9039 194: ok 9040 194: ok 9041 194: ok 9042 194: ok 9043 194: ok 9044 194: ok 9045 194: ok 9046 194: ok 9047 194: ok 9048 194: ok 9049 194: ok 9050 194: ok 9051 194: ok 9052 194: ok 9053 194: ok 9054 194: ok 9055 194: ok 9056 194: ok 9057 194: ok 9058 194: ok 9059 194: ok 9060 194: ok 9061 194: ok 9062 194: ok 9063 194: ok 9064 194: ok 9065 194: ok 9066 194: ok 9067 194: ok 9068 194: ok 9069 194: ok 9070 194: ok 9071 194: ok 9072 194: ok 9073 194: ok 9074 194: ok 9075 194: ok 9076 194: ok 9077 194: ok 9078 194: ok 9079 194: ok 9080 194: ok 9081 194: ok 9082 194: ok 9083 194: ok 9084 194: ok 9085 194: ok 9086 194: ok 9087 194: ok 9088 194: ok 9089 194: ok 9090 194: ok 9091 194: ok 9092 194: ok 9093 194: ok 9094 194: ok 9095 194: ok 9096 194: ok 9097 194: ok 9098 194: ok 9099 194: ok 9100 194: ok 9101 194: ok 9102 194: ok 9103 194: ok 9104 194: ok 9105 194: ok 9106 194: ok 9107 194: ok 9108 194: ok 9109 194: ok 9110 194: ok 9111 194: ok 9112 194: ok 9113 194: ok 9114 194: ok 9115 194: ok 9116 194: ok 9117 194: ok 9118 194: ok 9119 194: ok 9120 194: ok 9121 194: ok 9122 194: ok 9123 194: ok 9124 194: ok 9125 194: ok 9126 194: ok 9127 194: ok 9128 194: ok 9129 194: ok 9130 194: ok 9131 194: ok 9132 194: ok 9133 194: ok 9134 194: ok 9135 194: ok 9136 194: ok 9137 194: ok 9138 194: ok 9139 194: ok 9140 194: ok 9141 194: ok 9142 194: ok 9143 194: ok 9144 194: ok 9145 194: ok 9146 194: ok 9147 194: ok 9148 194: ok 9149 194: ok 9150 194: ok 9151 194: ok 9152 194: ok 9153 194: ok 9154 194: ok 9155 194: ok 9156 194: ok 9157 194: ok 9158 194: ok 9159 194: ok 9160 194: ok 9161 194: ok 9162 194: ok 9163 194: ok 9164 194: ok 9165 194: ok 9166 194: ok 9167 194: ok 9168 194: ok 9169 194: ok 9170 194: ok 9171 194: ok 9172 194: ok 9173 194: ok 9174 194: ok 9175 194: ok 9176 194: ok 9177 194: ok 9178 194: ok 9179 194: ok 9180 194: ok 9181 194: ok 9182 194: ok 9183 194: ok 9184 194: ok 9185 194: ok 9186 194: ok 9187 194: ok 9188 194: ok 9189 194: ok 9190 194: ok 9191 194: ok 9192 194: ok 9193 194: ok 9194 194: ok 9195 194: ok 9196 194: ok 9197 194: ok 9198 194: ok 9199 194: ok 9200 194: ok 9201 194: ok 9202 194: ok 9203 194: ok 9204 194: ok 9205 194: ok 9206 194: ok 9207 194: ok 9208 194: ok 9209 194: ok 9210 194: ok 9211 194: ok 9212 194: ok 9213 194: ok 9214 194: ok 9215 194: ok 9216 194: ok 9217 194: ok 9218 194: ok 9219 194: ok 9220 194: ok 9221 194: ok 9222 194: ok 9223 194: ok 9224 194: ok 9225 194: ok 9226 194: ok 9227 194: ok 9228 194: ok 9229 194: ok 9230 194: ok 9231 194: ok 9232 194: ok 9233 194: ok 9234 194: ok 9235 194: ok 9236 194: ok 9237 194: ok 9238 194: ok 9239 194: ok 9240 194: ok 9241 194: ok 9242 194: ok 9243 194: ok 9244 194: ok 9245 194: ok 9246 194: ok 9247 194: ok 9248 194: ok 9249 194: ok 9250 194: ok 9251 194: ok 9252 194: ok 9253 194: ok 9254 194: ok 9255 194: ok 9256 194: ok 9257 194: ok 9258 194: ok 9259 194: ok 9260 194: ok 9261 194: ok 9262 194: ok 9263 194: ok 9264 194: ok 9265 194: ok 9266 194: ok 9267 194: ok 9268 194: ok 9269 194: ok 9270 194: ok 9271 194: ok 9272 194: ok 9273 194: ok 9274 194: ok 9275 194: ok 9276 194: ok 9277 194: ok 9278 194: ok 9279 194: ok 9280 194: ok 9281 194: ok 9282 194: ok 9283 194: ok 9284 194: ok 9285 194: ok 9286 194: ok 9287 194: ok 9288 194: ok 9289 194: ok 9290 194: ok 9291 194: ok 9292 194: ok 9293 194: ok 9294 194: ok 9295 194: ok 9296 194: ok 9297 194: ok 9298 194: ok 9299 194: ok 9300 194: ok 9301 194: ok 9302 194: ok 9303 194: ok 9304 194: ok 9305 194: ok 9306 194: ok 9307 194: ok 9308 194: ok 9309 194: ok 9310 194: ok 9311 194: ok 9312 194: ok 9313 194: ok 9314 194: ok 9315 194: ok 9316 194: ok 9317 194: ok 9318 194: ok 9319 194: ok 9320 194: ok 9321 194: ok 9322 194: ok 9323 194: ok 9324 194: ok 9325 194: ok 9326 194: ok 9327 194: ok 9328 194: ok 9329 194: ok 9330 194: ok 9331 194: ok 9332 194: ok 9333 194: ok 9334 194: ok 9335 194: ok 9336 194: ok 9337 194: ok 9338 194: ok 9339 194: ok 9340 194: ok 9341 194: ok 9342 194: ok 9343 194: ok 9344 194: ok 9345 194: ok 9346 194: ok 9347 194: ok 9348 194: ok 9349 194: ok 9350 194: ok 9351 194: ok 9352 194: ok 9353 194: ok 9354 194: ok 9355 194: ok 9356 194: ok 9357 194: ok 9358 194: ok 9359 194: ok 9360 194: ok 9361 194: ok 9362 194: ok 9363 194: ok 9364 194: ok 9365 194: ok 9366 194: ok 9367 194: ok 9368 194: ok 9369 194: ok 9370 194: ok 9371 194: ok 9372 194: ok 9373 194: ok 9374 194: ok 9375 194: ok 9376 194: ok 9377 194: ok 9378 194: ok 9379 194: ok 9380 194: ok 9381 194: ok 9382 194: ok 9383 194: ok 9384 194: ok 9385 194: ok 9386 194: ok 9387 194: ok 9388 194: ok 9389 194: ok 9390 194: ok 9391 194: ok 9392 194: ok 9393 194: ok 9394 194: ok 9395 194: ok 9396 194: ok 9397 194: ok 9398 194: ok 9399 194: ok 9400 194: ok 9401 194: ok 9402 194: ok 9403 194: ok 9404 194: ok 9405 194: ok 9406 194: ok 9407 194: ok 9408 194: ok 9409 194: ok 9410 194: ok 9411 194: ok 9412 194: ok 9413 194: ok 9414 194: ok 9415 194: ok 9416 194: ok 9417 194: ok 9418 194: ok 9419 194: ok 9420 194: ok 9421 194: ok 9422 194: ok 9423 194: ok 9424 194: ok 9425 194: ok 9426 194: ok 9427 194: ok 9428 194: ok 9429 194: ok 9430 194: ok 9431 194: ok 9432 194: ok 9433 194: ok 9434 194: ok 9435 194: ok 9436 194: ok 9437 194: ok 9438 194: ok 9439 194: ok 9440 194: ok 9441 194: ok 9442 194: ok 9443 194: ok 9444 194: ok 9445 194: ok 9446 194: ok 9447 194: ok 9448 194: ok 9449 194: ok 9450 194: ok 9451 194: ok 9452 194: ok 9453 194: ok 9454 194: ok 9455 194: ok 9456 194: ok 9457 194: ok 9458 194: ok 9459 194: ok 9460 194: ok 9461 194: ok 9462 194: ok 9463 194: ok 9464 194: ok 9465 194: ok 9466 194: ok 9467 194: ok 9468 194: ok 9469 194: ok 9470 194: ok 9471 194: ok 9472 194: ok 9473 194: ok 9474 194: ok 9475 194: ok 9476 194: ok 9477 194: ok 9478 194: ok 9479 194: ok 9480 194: ok 9481 194: ok 9482 194: ok 9483 194: ok 9484 194: ok 9485 194: ok 9486 194: ok 9487 194: ok 9488 194: ok 9489 194: ok 9490 194: ok 9491 194: ok 9492 194: ok 9493 194: ok 9494 194: ok 9495 194: ok 9496 194: ok 9497 194: ok 9498 194: ok 9499 194: ok 9500 194: ok 9501 194: ok 9502 194: ok 9503 194: ok 9504 194: ok 9505 194: ok 9506 194: ok 9507 194: ok 9508 194: ok 9509 194: ok 9510 194: ok 9511 194: ok 9512 194: ok 9513 194: ok 9514 194: ok 9515 194: ok 9516 194: ok 9517 194: ok 9518 194: ok 9519 194: ok 9520 194: ok 9521 194: ok 9522 194: ok 9523 194: ok 9524 194: ok 9525 194: ok 9526 194: ok 9527 194: ok 9528 194: ok 9529 194: ok 9530 194: ok 9531 194: ok 9532 194: ok 9533 194: ok 9534 194: ok 9535 194: ok 9536 194: ok 9537 194: ok 9538 194: ok 9539 194: ok 9540 194: ok 9541 194: ok 9542 194: ok 9543 194: ok 9544 194: ok 9545 194: ok 9546 194: ok 9547 194: ok 9548 194: ok 9549 194: ok 9550 194: ok 9551 194: ok 9552 194: ok 9553 194: ok 9554 194: ok 9555 194: ok 9556 194: ok 9557 194: ok 9558 194: ok 9559 194: ok 9560 194: ok 9561 194: ok 9562 194: ok 9563 194: ok 9564 194: ok 9565 194: ok 9566 194: ok 9567 194: ok 9568 194: ok 9569 194: ok 9570 194: ok 9571 194: ok 9572 194: ok 9573 194: ok 9574 194: ok 9575 194: ok 9576 194: ok 9577 194: ok 9578 194: ok 9579 194: ok 9580 194: ok 9581 194: ok 9582 194: ok 9583 194: ok 9584 194: ok 9585 194: ok 9586 194: ok 9587 194: ok 9588 194: ok 9589 194: ok 9590 194: ok 9591 194: ok 9592 194: ok 9593 194: ok 9594 194: ok 9595 194: ok 9596 194: ok 9597 194: ok 9598 194: ok 9599 194: ok 9600 194: ok 9601 194: ok 9602 194: ok 9603 194: ok 9604 194: ok 9605 194: ok 9606 194: ok 9607 194: ok 9608 194: ok 9609 194: ok 9610 194: ok 9611 194: ok 9612 194: ok 9613 194: ok 9614 194: ok 9615 194: ok 9616 194: ok 9617 194: ok 9618 194: ok 9619 194: ok 9620 194: ok 9621 194: ok 9622 194: ok 9623 194: ok 9624 194: ok 9625 194: ok 9626 194: ok 9627 194: ok 9628 194: ok 9629 194: ok 9630 194: ok 9631 194: ok 9632 194: ok 9633 194: ok 9634 194: ok 9635 194: ok 9636 194: ok 9637 194: ok 9638 194: ok 9639 194: ok 9640 194: ok 9641 194: ok 9642 194: ok 9643 194: ok 9644 194: ok 9645 194: ok 9646 194: ok 9647 194: ok 9648 194: ok 9649 194: ok 9650 194: ok 9651 194: ok 9652 194: ok 9653 194: ok 9654 194: ok 9655 194: ok 9656 194: ok 9657 194: ok 9658 194: ok 9659 194: ok 9660 194: ok 9661 194: ok 9662 194: ok 9663 194: ok 9664 194: ok 9665 194: ok 9666 194: ok 9667 194: ok 9668 194: ok 9669 194: ok 9670 194: ok 9671 194: ok 9672 194: ok 9673 194: ok 9674 194: ok 9675 194: ok 9676 194: ok 9677 194: ok 9678 194: ok 9679 194: ok 9680 194: ok 9681 194: ok 9682 194: ok 9683 194: ok 9684 194: ok 9685 194: ok 9686 194: ok 9687 194: ok 9688 194: ok 9689 194: ok 9690 194: ok 9691 194: ok 9692 194: ok 9693 194: ok 9694 194: ok 9695 194: ok 9696 194: ok 9697 194: ok 9698 194: ok 9699 194: ok 9700 194: ok 9701 194: ok 9702 194: ok 9703 194: ok 9704 194: ok 9705 194: ok 9706 194: ok 9707 194: ok 9708 194: ok 9709 194: ok 9710 194: ok 9711 194: ok 9712 194: ok 9713 194: ok 9714 194: ok 9715 194: ok 9716 194: ok 9717 194: ok 9718 194: ok 9719 194: ok 9720 194: ok 9721 194: ok 9722 194: ok 9723 194: ok 9724 194: ok 9725 194: ok 9726 194: ok 9727 194: ok 9728 194: ok 9729 194: ok 9730 194: ok 9731 194: ok 9732 194: ok 9733 194: ok 9734 194: ok 9735 194: ok 9736 194: ok 9737 194: ok 9738 194: ok 9739 194: ok 9740 194: ok 9741 194: ok 9742 194: ok 9743 194: ok 9744 194: ok 9745 194: ok 9746 194: ok 9747 194: ok 9748 194: ok 9749 194: ok 9750 194: ok 9751 194: ok 9752 194: ok 9753 194: ok 9754 194: ok 9755 194: ok 9756 194: ok 9757 194: ok 9758 194: ok 9759 194: ok 9760 194: ok 9761 194: ok 9762 194: ok 9763 194: ok 9764 194: ok 9765 194: ok 9766 194: ok 9767 194: ok 9768 194: ok 9769 194: ok 9770 194: ok 9771 194: ok 9772 194: ok 9773 194: ok 9774 194: ok 9775 194: ok 9776 194: ok 9777 194: ok 9778 194: ok 9779 194: ok 9780 194: ok 9781 194: ok 9782 194: ok 9783 194: ok 9784 194: ok 9785 194: ok 9786 194: ok 9787 194: ok 9788 194: ok 9789 194: ok 9790 194: ok 9791 194: ok 9792 194: ok 9793 194: ok 9794 194: ok 9795 194: ok 9796 194: ok 9797 194: ok 9798 194: ok 9799 194: ok 9800 194: ok 9801 194: ok 9802 194: ok 9803 194: ok 9804 194: ok 9805 194: ok 9806 194: ok 9807 194: ok 9808 194: ok 9809 194: ok 9810 194: ok 9811 194: ok 9812 194: ok 9813 194: ok 9814 194: ok 9815 194: ok 9816 194: ok 9817 194: ok 9818 194: ok 9819 194: ok 9820 194: ok 9821 194: ok 9822 194: ok 9823 194: ok 9824 194: ok 9825 194: ok 9826 194: ok 9827 194: ok 9828 194: ok 9829 194: ok 9830 194: ok 9831 194: ok 9832 194: ok 9833 194: ok 9834 194: ok 9835 194: ok 9836 194: ok 9837 194: ok 9838 194: ok 9839 194: ok 9840 194: ok 9841 194: ok 9842 194: ok 9843 194: ok 9844 194: ok 9845 194: ok 9846 194: ok 9847 194: ok 9848 194: ok 9849 194: ok 9850 194: ok 9851 194: ok 9852 194: ok 9853 194: ok 9854 194: ok 9855 194: ok 9856 194: ok 9857 194: ok 9858 194: ok 9859 194: ok 9860 194: ok 9861 194: ok 9862 194: ok 9863 194: ok 9864 194: ok 9865 194: ok 9866 194: ok 9867 194: ok 9868 194: ok 9869 194: ok 9870 194: ok 9871 194: ok 9872 194: ok 9873 194: ok 9874 194: ok 9875 194: ok 9876 194: ok 9877 194: ok 9878 194: ok 9879 194: ok 9880 194: ok 9881 194: ok 9882 194: ok 9883 194: ok 9884 194: ok 9885 194: ok 9886 194: ok 9887 194: ok 9888 194: ok 9889 194: ok 9890 194: ok 9891 194: ok 9892 194: ok 9893 194: ok 9894 194: ok 9895 194: ok 9896 194: ok 9897 194: ok 9898 194: ok 9899 194: ok 9900 194: ok 9901 194: ok 9902 194: ok 9903 194: ok 9904 194: ok 9905 194: ok 9906 194: ok 9907 194: ok 9908 194: ok 9909 194: ok 9910 194: ok 9911 194: ok 9912 194: ok 9913 194: ok 9914 194: ok 9915 194: ok 9916 194: ok 9917 194: ok 9918 194: ok 9919 194: ok 9920 194: ok 9921 194: ok 9922 194: ok 9923 194: ok 9924 194: ok 9925 194: ok 9926 194: ok 9927 194: ok 9928 194: ok 9929 194: ok 9930 194: ok 9931 194: ok 9932 194: ok 9933 194: ok 9934 194: ok 9935 194: ok 9936 194: ok 9937 194: ok 9938 194: ok 9939 194: ok 9940 194: ok 9941 194: ok 9942 194: ok 9943 194: ok 9944 194: ok 9945 194: ok 9946 194: ok 9947 194: ok 9948 194: ok 9949 194: ok 9950 194: ok 9951 194: ok 9952 194: ok 9953 194: ok 9954 194: ok 9955 194: ok 9956 194: ok 9957 194: ok 9958 194: ok 9959 194: ok 9960 194: ok 9961 194: ok 9962 194: ok 9963 194: ok 9964 194: ok 9965 194: ok 9966 194: ok 9967 194: ok 9968 194: ok 9969 194: ok 9970 194: ok 9971 194: ok 9972 194: ok 9973 194: ok 9974 194: ok 9975 194: ok 9976 194: ok 9977 194: ok 9978 194: ok 9979 194: ok 9980 194: ok 9981 194: ok 9982 194: ok 9983 194: ok 9984 194: ok 9985 194: ok 9986 194: ok 9987 194: ok 9988 194: ok 9989 194: ok 9990 194: ok 9991 194: ok 9992 194: ok 9993 194: ok 9994 194: ok 9995 194: ok 9996 194: ok 9997 194: ok 9998 194: ok 9999 194: ok 10000 194: ok 10001 194: ok 10002 194: ok 10003 194: ok 10004 194: ok 10005 194: ok 10006 194: ok 10007 194: ok 10008 194: ok 10009 194: ok 10010 194: ok 10011 194: ok 10012 194: ok 10013 194: ok 10014 194: ok 10015 194: ok 10016 194: ok 10017 194: ok 10018 194: ok 10019 194: ok 10020 194: ok 10021 194: ok 10022 194: ok 10023 194: ok 10024 194: ok 10025 194: ok 10026 194: ok 10027 194: ok 10028 194: ok 10029 194: ok 10030 194: ok 10031 194: ok 10032 194: ok 10033 194: ok 10034 194: ok 10035 194: ok 10036 194: ok 10037 194: ok 10038 194: ok 10039 194: ok 10040 194: ok 10041 194: ok 10042 194: ok 10043 194: ok 10044 194: ok 10045 194: ok 10046 194: ok 10047 194: ok 10048 194: ok 10049 194: ok 10050 194: ok 10051 194: ok 10052 194: ok 10053 194: ok 10054 194: ok 10055 194: ok 10056 194: ok 10057 194: ok 10058 194: ok 10059 194: ok 10060 194: ok 10061 194: ok 10062 194: ok 10063 194: ok 10064 194: ok 10065 194: ok 10066 194: ok 10067 194: ok 10068 194: ok 10069 194: ok 10070 194: ok 10071 194: ok 10072 194: ok 10073 194: ok 10074 194: ok 10075 194: ok 10076 194: ok 10077 194: ok 10078 194: ok 10079 194: ok 10080 194: ok 10081 194: ok 10082 194: ok 10083 194: ok 10084 194: ok 10085 194: ok 10086 194: ok 10087 194: ok 10088 194: ok 10089 194: ok 10090 194: ok 10091 194: ok 10092 194: ok 10093 194: ok 10094 194: ok 10095 194: ok 10096 194: ok 10097 194: ok 10098 194: ok 10099 194: ok 10100 194: ok 10101 194: ok 10102 194: ok 10103 194: ok 10104 194: ok 10105 194: ok 10106 194: ok 10107 194: ok 10108 194: ok 10109 194: ok 10110 194: ok 10111 194: ok 10112 194: ok 10113 194: ok 10114 194: ok 10115 194: ok 10116 194: ok 10117 194: ok 10118 194: ok 10119 194: ok 10120 194: ok 10121 194: ok 10122 194: ok 10123 194: ok 10124 194: ok 10125 194: ok 10126 194: ok 10127 194: ok 10128 194: ok 10129 194: ok 10130 194: ok 10131 194: ok 10132 194: ok 10133 194: ok 10134 194: ok 10135 194: ok 10136 194: ok 10137 194: ok 10138 194: ok 10139 194: ok 10140 194: ok 10141 194: ok 10142 194: ok 10143 194: ok 10144 194: ok 10145 194: ok 10146 194: ok 10147 194: ok 10148 194: ok 10149 194: ok 10150 194: ok 10151 194: ok 10152 194: ok 10153 194: ok 10154 194: ok 10155 194: ok 10156 194: ok 10157 194: ok 10158 194: ok 10159 194: ok 10160 194: ok 10161 194: ok 10162 194: ok 10163 194: ok 10164 194: ok 10165 194: ok 10166 194: ok 10167 194: ok 10168 194: ok 10169 194: ok 10170 194: ok 10171 194: ok 10172 194: ok 10173 194: ok 10174 194: ok 10175 194: ok 10176 194: ok 10177 194: ok 10178 194: ok 10179 194: ok 10180 194: ok 10181 194: ok 10182 194: ok 10183 194: ok 10184 194: ok 10185 194: ok 10186 194: ok 10187 194: ok 10188 194: ok 10189 194: ok 10190 194: ok 10191 194: ok 10192 194: ok 10193 194: ok 10194 194: ok 10195 194: ok 10196 194: ok 10197 194: ok 10198 194: ok 10199 194: ok 10200 194: ok 10201 194: ok 10202 194: ok 10203 194: ok 10204 194: ok 10205 194: ok 10206 194: ok 10207 194: ok 10208 194: ok 10209 194: ok 10210 194: ok 10211 194: ok 10212 194: ok 10213 194: ok 10214 194: ok 10215 194: ok 10216 194: ok 10217 194: ok 10218 194: ok 10219 194: ok 10220 194: ok 10221 194: ok 10222 194: ok 10223 194: ok 10224 194: ok 10225 194: ok 10226 194: ok 10227 194: ok 10228 194: ok 10229 194: ok 10230 194: ok 10231 194: ok 10232 194: ok 10233 194: ok 10234 194: ok 10235 194: ok 10236 194: ok 10237 194: ok 10238 194: ok 10239 194: ok 10240 194: ok 10241 194: ok 10242 194: ok 10243 194: ok 10244 194: ok 10245 194: ok 10246 194: ok 10247 194: ok 10248 194: ok 10249 194: ok 10250 194: ok 10251 194: ok 10252 194: ok 10253 194: ok 10254 194: ok 10255 194: ok 10256 194: ok 10257 194: ok 10258 194: ok 10259 194: ok 10260 194: ok 10261 194: ok 10262 194: ok 10263 194: ok 10264 194: ok 10265 194: ok 10266 194: ok 10267 194: ok 10268 194: ok 10269 194: ok 10270 194: ok 10271 194: ok 10272 194: ok 10273 194: ok 10274 194: ok 10275 194: ok 10276 194: ok 10277 194: ok 10278 194: ok 10279 194: ok 10280 194: ok 10281 194: ok 10282 194: ok 10283 194: ok 10284 194: ok 10285 194: ok 10286 194: ok 10287 194: ok 10288 194: ok 10289 194: ok 10290 194: ok 10291 194: ok 10292 194: ok 10293 194: ok 10294 194: ok 10295 194: ok 10296 194: ok 10297 194: ok 10298 194: ok 10299 194: ok 10300 194: ok 10301 194: ok 10302 194: ok 10303 194: ok 10304 194: ok 10305 194: ok 10306 194: ok 10307 194: ok 10308 194: ok 10309 194: ok 10310 194: ok 10311 194: ok 10312 194: ok 10313 194: ok 10314 194: ok 10315 194: ok 10316 194: ok 10317 194: ok 10318 194: ok 10319 194: ok 10320 194: ok 10321 194: ok 10322 194: ok 10323 194: ok 10324 194: ok 10325 194: ok 10326 194: ok 10327 194: ok 10328 194: ok 10329 194: ok 10330 194: ok 10331 194: ok 10332 194: ok 10333 194: ok 10334 194: ok 10335 194: ok 10336 194: ok 10337 194: ok 10338 194: ok 10339 194: ok 10340 194: ok 10341 194: ok 10342 194: ok 10343 194: ok 10344 194: ok 10345 194: ok 10346 194: ok 10347 194: ok 10348 194: ok 10349 194: ok 10350 194: ok 10351 194: ok 10352 194: ok 10353 194: ok 10354 194: ok 10355 194: ok 10356 194: ok 10357 194: ok 10358 194: ok 10359 194: ok 10360 194: ok 10361 194: ok 10362 194: ok 10363 194: ok 10364 194: ok 10365 194: ok 10366 194: ok 10367 194: ok 10368 194: ok 10369 194: ok 10370 194: ok 10371 194: ok 10372 194: ok 10373 194: ok 10374 194: ok 10375 194: ok 10376 194: ok 10377 194: ok 10378 194: ok 10379 194: ok 10380 194: ok 10381 194: ok 10382 194: ok 10383 194: ok 10384 194: ok 10385 194: ok 10386 194: ok 10387 194: ok 10388 194: ok 10389 194: ok 10390 194: ok 10391 194: ok 10392 194: ok 10393 194: ok 10394 194: ok 10395 194: ok 10396 194: ok 10397 194: ok 10398 194: ok 10399 194: ok 10400 194: ok 10401 194: ok 10402 194: ok 10403 194: ok 10404 194: ok 10405 194: ok 10406 194: ok 10407 194: ok 10408 194: ok 10409 194: ok 10410 194: ok 10411 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10554 194: ok 10555 194: ok 10556 194: ok 10557 194: ok 10558 194: ok 10559 194: ok 10560 194: ok 10561 194: ok 10562 194: ok 10563 194: ok 10564 194: ok 10565 194: ok 10566 194: ok 10567 194: ok 10568 194: ok 10569 194: ok 10570 194: ok 10571 194: ok 10572 194: ok 10573 194: ok 10574 194: ok 10575 194: ok 10576 194: ok 10577 194: ok 10578 194: ok 10579 194: ok 10580 194: ok 10581 194: ok 10582 194: ok 10583 194: ok 10584 194: ok 10585 194: ok 10586 194: ok 10587 194: ok 10588 194: ok 10589 194: ok 10590 194: ok 10591 194: ok 10592 194: ok 10593 194: ok 10594 194: ok 10595 194: ok 10596 194: ok 10597 194: ok 10598 194: ok 10599 194: ok 10600 194: ok 10601 194: ok 10602 194: ok 10603 194: ok 10604 194: ok 10605 194: ok 10606 194: ok 10607 194: ok 10608 194: ok 10609 194: ok 10610 194: ok 10611 194: ok 10612 194: ok 10613 194: ok 10614 194: ok 10615 194: ok 10616 194: ok 10617 194: ok 10618 194: ok 10619 194: ok 10620 194: ok 10621 194: ok 10622 194: ok 10623 194: ok 10624 194: ok 10625 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ok 10911 194: ok 10912 194: ok 10913 194: ok 10914 194: ok 10915 194: ok 10916 194: ok 10917 194: ok 10918 194: ok 10919 194: ok 10920 194: ok 10921 194: ok 10922 194: ok 10923 194: ok 10924 194: ok 10925 194: ok 10926 194: ok 10927 194: ok 10928 194: ok 10929 194: ok 10930 194: ok 10931 194: ok 10932 194: ok 10933 194: ok 10934 194: ok 10935 194: ok 10936 194: ok 10937 194: ok 10938 194: ok 10939 194: ok 10940 194: ok 10941 194: ok 10942 194: ok 10943 194: ok 10944 194: ok 10945 194: ok 10946 194: ok 10947 194: ok 10948 194: ok 10949 194: ok 10950 194: ok 10951 194: ok 10952 194: ok 10953 194: ok 10954 194: ok 10955 194: ok 10956 194: ok 10957 194: ok 10958 194: ok 10959 194: ok 10960 194: ok 10961 194: ok 10962 194: ok 10963 194: ok 10964 194: ok 10965 194: ok 10966 194: ok 10967 194: ok 10968 194: ok 10969 194: ok 10970 194: ok 10971 194: ok 10972 194: ok 10973 194: ok 10974 194: ok 10975 194: ok 10976 194: ok 10977 194: ok 10978 194: ok 10979 194: ok 10980 194: ok 10981 194: ok 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ok 11125 194: ok 11126 194: ok 11127 194: ok 11128 194: ok 11129 194: ok 11130 194: ok 11131 194: ok 11132 194: ok 11133 194: ok 11134 194: ok 11135 194: ok 11136 194: ok 11137 194: ok 11138 194: ok 11139 194: ok 11140 194: ok 11141 194: ok 11142 194: ok 11143 194: ok 11144 194: ok 11145 194: ok 11146 194: ok 11147 194: ok 11148 194: ok 11149 194: ok 11150 194: ok 11151 194: ok 11152 194: ok 11153 194: ok 11154 194: ok 11155 194: ok 11156 194: ok 11157 194: ok 11158 194: ok 11159 194: ok 11160 194: ok 11161 194: ok 11162 194: ok 11163 194: ok 11164 194: ok 11165 194: ok 11166 194: ok 11167 194: ok 11168 194: ok 11169 194: ok 11170 194: ok 11171 194: ok 11172 194: ok 11173 194: ok 11174 194: ok 11175 194: ok 11176 194: ok 11177 194: ok 11178 194: ok 11179 194: ok 11180 194: ok 11181 194: ok 11182 194: ok 11183 194: ok 11184 194: ok 11185 194: ok 11186 194: ok 11187 194: ok 11188 194: ok 11189 194: ok 11190 194: ok 11191 194: ok 11192 194: ok 11193 194: ok 11194 194: ok 11195 194: ok 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ok 11339 194: ok 11340 194: ok 11341 194: ok 11342 194: ok 11343 194: ok 11344 194: ok 11345 194: ok 11346 194: ok 11347 194: ok 11348 194: ok 11349 194: ok 11350 194: ok 11351 194: ok 11352 194: ok 11353 194: ok 11354 194: ok 11355 194: ok 11356 194: ok 11357 194: ok 11358 194: ok 11359 194: ok 11360 194: ok 11361 194: ok 11362 194: ok 11363 194: ok 11364 194: ok 11365 194: ok 11366 194: ok 11367 194: ok 11368 194: ok 11369 194: ok 11370 194: ok 11371 194: ok 11372 194: ok 11373 194: ok 11374 194: ok 11375 194: ok 11376 194: ok 11377 194: ok 11378 194: ok 11379 194: ok 11380 194: ok 11381 194: ok 11382 194: ok 11383 194: ok 11384 194: ok 11385 194: ok 11386 194: ok 11387 194: ok 11388 194: ok 11389 194: ok 11390 194: ok 11391 194: ok 11392 194: ok 11393 194: ok 11394 194: ok 11395 194: ok 11396 194: ok 11397 194: ok 11398 194: ok 11399 194: ok 11400 194: ok 11401 194: ok 11402 194: ok 11403 194: ok 11404 194: ok 11405 194: ok 11406 194: ok 11407 194: ok 11408 194: ok 11409 194: ok 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ok 11553 194: ok 11554 194: ok 11555 194: ok 11556 194: ok 11557 194: ok 11558 194: ok 11559 194: ok 11560 194: ok 11561 194: ok 11562 194: ok 11563 194: ok 11564 194: ok 11565 194: ok 11566 194: ok 11567 194: ok 11568 194: ok 11569 194: ok 11570 194: ok 11571 194: ok 11572 194: ok 11573 194: ok 11574 194: ok 11575 194: ok 11576 194: ok 11577 194: ok 11578 194: ok 11579 194: ok 11580 194: ok 11581 194: ok 11582 194: ok 11583 194: ok 11584 194: ok 11585 194: ok 11586 194: ok 11587 194: ok 11588 194: ok 11589 194: ok 11590 194: ok 11591 194: ok 11592 194: ok 11593 194: ok 11594 194: ok 11595 194: ok 11596 194: ok 11597 194: ok 11598 194: ok 11599 194: ok 11600 194: ok 11601 194: ok 11602 194: ok 11603 194: ok 11604 194: ok 11605 194: ok 11606 194: ok 11607 194: ok 11608 194: ok 11609 194: ok 11610 194: ok 11611 194: ok 11612 194: ok 11613 194: ok 11614 194: ok 11615 194: ok 11616 194: ok 11617 194: ok 11618 194: ok 11619 194: ok 11620 194: ok 11621 194: ok 11622 194: ok 11623 194: ok 11624 194: ok 11625 194: ok 11626 194: ok 11627 194: ok 11628 194: ok 11629 194: ok 11630 194: ok 11631 194: ok 11632 194: ok 11633 194: ok 11634 194: ok 11635 194: ok 11636 194: ok 11637 194: ok 11638 194: ok 11639 194: ok 11640 194: ok 11641 194: ok 11642 194: ok 11643 194: ok 11644 194: ok 11645 194: ok 11646 194: ok 11647 194: ok 11648 194: ok 11649 194: ok 11650 194: ok 11651 194: ok 11652 194: ok 11653 194: ok 11654 194: ok 11655 194: ok 11656 194: ok 11657 194: ok 11658 194: ok 11659 194: ok 11660 194: ok 11661 194: ok 11662 194: ok 11663 194: ok 11664 194: ok 11665 194: ok 11666 194: ok 11667 194: ok 11668 194: ok 11669 194: ok 11670 194: ok 11671 194: ok 11672 194: ok 11673 194: ok 11674 194: ok 11675 194: ok 11676 194: ok 11677 194: ok 11678 194: ok 11679 194: ok 11680 194: ok 11681 194: ok 11682 194: ok 11683 194: ok 11684 194: ok 11685 194: ok 11686 194: ok 11687 194: ok 11688 194: ok 11689 194: ok 11690 194: ok 11691 194: ok 11692 194: ok 11693 194: ok 11694 194: ok 11695 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ok 11767 194: ok 11768 194: ok 11769 194: ok 11770 194: ok 11771 194: ok 11772 194: ok 11773 194: ok 11774 194: ok 11775 194: ok 11776 194: ok 11777 194: ok 11778 194: ok 11779 194: ok 11780 194: ok 11781 194: ok 11782 194: ok 11783 194: ok 11784 194: ok 11785 194: ok 11786 194: ok 11787 194: ok 11788 194: ok 11789 194: ok 11790 194: ok 11791 194: ok 11792 194: ok 11793 194: ok 11794 194: ok 11795 194: ok 11796 194: ok 11797 194: ok 11798 194: ok 11799 194: ok 11800 194: ok 11801 194: ok 11802 194: ok 11803 194: ok 11804 194: ok 11805 194: ok 11806 194: ok 11807 194: ok 11808 194: ok 11809 194: ok 11810 194: ok 11811 194: ok 11812 194: ok 11813 194: ok 11814 194: ok 11815 194: ok 11816 194: ok 11817 194: ok 11818 194: ok 11819 194: ok 11820 194: ok 11821 194: ok 11822 194: ok 11823 194: ok 11824 194: ok 11825 194: ok 11826 194: ok 11827 194: ok 11828 194: ok 11829 194: ok 11830 194: ok 11831 194: ok 11832 194: ok 11833 194: ok 11834 194: ok 11835 194: ok 11836 194: ok 11837 194: ok 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ok 11981 194: ok 11982 194: ok 11983 194: ok 11984 194: ok 11985 194: ok 11986 194: ok 11987 194: ok 11988 194: ok 11989 194: ok 11990 194: ok 11991 194: ok 11992 194: ok 11993 194: ok 11994 194: ok 11995 194: ok 11996 194: ok 11997 194: ok 11998 194: ok 11999 194: ok 12000 194: ok 12001 194: ok 12002 194: ok 12003 194: ok 12004 194: ok 12005 194: ok 12006 194: ok 12007 194: ok 12008 194: ok 12009 194: ok 12010 194: ok 12011 194: ok 12012 194: ok 12013 194: ok 12014 194: ok 12015 194: ok 12016 194: ok 12017 194: ok 12018 194: ok 12019 194: ok 12020 194: ok 12021 194: ok 12022 194: ok 12023 194: ok 12024 194: ok 12025 194: ok 12026 194: ok 12027 194: ok 12028 194: ok 12029 194: ok 12030 194: ok 12031 194: ok 12032 194: ok 12033 194: ok 12034 194: ok 12035 194: ok 12036 194: ok 12037 194: ok 12038 194: ok 12039 194: ok 12040 194: ok 12041 194: ok 12042 194: ok 12043 194: ok 12044 194: ok 12045 194: ok 12046 194: ok 12047 194: ok 12048 194: ok 12049 194: ok 12050 194: ok 12051 194: ok 12052 194: ok 12053 194: ok 12054 194: ok 12055 194: ok 12056 194: ok 12057 194: ok 12058 194: ok 12059 194: ok 12060 194: ok 12061 194: ok 12062 194: ok 12063 194: ok 12064 194: ok 12065 194: ok 12066 194: ok 12067 194: ok 12068 194: ok 12069 194: ok 12070 194: ok 12071 194: ok 12072 194: ok 12073 194: ok 12074 194: ok 12075 194: ok 12076 194: ok 12077 194: ok 12078 194: ok 12079 194: ok 12080 194: ok 12081 194: ok 12082 194: ok 12083 194: ok 12084 194: ok 12085 194: ok 12086 194: ok 12087 194: ok 12088 194: ok 12089 194: ok 12090 194: ok 12091 194: ok 12092 194: ok 12093 194: ok 12094 194: ok 12095 194: ok 12096 194: ok 12097 194: ok 12098 194: ok 12099 194: ok 12100 194: ok 12101 194: ok 12102 194: ok 12103 194: ok 12104 194: ok 12105 194: ok 12106 194: ok 12107 194: ok 12108 194: ok 12109 194: ok 12110 194: ok 12111 194: ok 12112 194: ok 12113 194: ok 12114 194: ok 12115 194: ok 12116 194: ok 12117 194: ok 12118 194: ok 12119 194: ok 12120 194: ok 12121 194: ok 12122 194: ok 12123 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ok 12195 194: ok 12196 194: ok 12197 194: ok 12198 194: ok 12199 194: ok 12200 194: ok 12201 194: ok 12202 194: ok 12203 194: ok 12204 194: ok 12205 194: ok 12206 194: ok 12207 194: ok 12208 194: ok 12209 194: ok 12210 194: ok 12211 194: ok 12212 194: ok 12213 194: ok 12214 194: ok 12215 194: ok 12216 194: ok 12217 194: ok 12218 194: ok 12219 194: ok 12220 194: ok 12221 194: ok 12222 194: ok 12223 194: ok 12224 194: ok 12225 194: ok 12226 194: ok 12227 194: ok 12228 194: ok 12229 194: ok 12230 194: ok 12231 194: ok 12232 194: ok 12233 194: ok 12234 194: ok 12235 194: ok 12236 194: ok 12237 194: ok 12238 194: ok 12239 194: ok 12240 194: ok 12241 194: ok 12242 194: ok 12243 194: ok 12244 194: ok 12245 194: ok 12246 194: ok 12247 194: ok 12248 194: ok 12249 194: ok 12250 194: ok 12251 194: ok 12252 194: ok 12253 194: ok 12254 194: ok 12255 194: ok 12256 194: ok 12257 194: ok 12258 194: ok 12259 194: ok 12260 194: ok 12261 194: ok 12262 194: ok 12263 194: ok 12264 194: ok 12265 194: ok 12266 194: ok 12267 194: ok 12268 194: ok 12269 194: ok 12270 194: ok 12271 194: ok 12272 194: ok 12273 194: ok 12274 194: ok 12275 194: ok 12276 194: ok 12277 194: ok 12278 194: ok 12279 194: ok 12280 194: ok 12281 194: ok 12282 194: ok 12283 194: ok 12284 194: ok 12285 194: ok 12286 194: ok 12287 194: ok 12288 194: ok 12289 194: ok 12290 194: ok 12291 194: ok 12292 194: ok 12293 194: ok 12294 194: ok 12295 194: ok 12296 194: ok 12297 194: ok 12298 194: ok 12299 194: ok 12300 194: ok 12301 194: ok 12302 194: ok 12303 194: ok 12304 194: ok 12305 194: ok 12306 194: ok 12307 194: ok 12308 194: ok 12309 194: ok 12310 194: ok 12311 194: ok 12312 194: ok 12313 194: ok 12314 194: ok 12315 194: ok 12316 194: ok 12317 194: ok 12318 194: ok 12319 194: ok 12320 194: ok 12321 194: ok 12322 194: ok 12323 194: ok 12324 194: ok 12325 194: ok 12326 194: ok 12327 194: ok 12328 194: ok 12329 194: ok 12330 194: ok 12331 194: ok 12332 194: ok 12333 194: ok 12334 194: ok 12335 194: ok 12336 194: ok 12337 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ok 12409 194: ok 12410 194: ok 12411 194: ok 12412 194: ok 12413 194: ok 12414 194: ok 12415 194: ok 12416 194: ok 12417 194: ok 12418 194: ok 12419 194: ok 12420 194: ok 12421 194: ok 12422 194: ok 12423 194: ok 12424 194: ok 12425 194: ok 12426 194: ok 12427 194: ok 12428 194: ok 12429 194: ok 12430 194: ok 12431 194: ok 12432 194: ok 12433 194: ok 12434 194: ok 12435 194: ok 12436 194: ok 12437 194: ok 12438 194: ok 12439 194: ok 12440 194: ok 12441 194: ok 12442 194: ok 12443 194: ok 12444 194: ok 12445 194: ok 12446 194: ok 12447 194: ok 12448 194: ok 12449 194: ok 12450 194: ok 12451 194: ok 12452 194: ok 12453 194: ok 12454 194: ok 12455 194: ok 12456 194: ok 12457 194: ok 12458 194: ok 12459 194: ok 12460 194: ok 12461 194: ok 12462 194: ok 12463 194: ok 12464 194: ok 12465 194: ok 12466 194: ok 12467 194: ok 12468 194: ok 12469 194: ok 12470 194: ok 12471 194: ok 12472 194: ok 12473 194: ok 12474 194: ok 12475 194: ok 12476 194: ok 12477 194: ok 12478 194: ok 12479 194: ok 12480 194: ok 12481 194: ok 12482 194: ok 12483 194: ok 12484 194: ok 12485 194: ok 12486 194: ok 12487 194: ok 12488 194: ok 12489 194: ok 12490 194: ok 12491 194: ok 12492 194: ok 12493 194: ok 12494 194: ok 12495 194: ok 12496 194: ok 12497 194: ok 12498 194: ok 12499 194: ok 12500 194: ok 12501 194: ok 12502 194: ok 12503 194: ok 12504 194: ok 12505 194: ok 12506 194: ok 12507 194: ok 12508 194: ok 12509 194: ok 12510 194: ok 12511 194: ok 12512 194: ok 12513 194: ok 12514 194: ok 12515 194: ok 12516 194: ok 12517 194: ok 12518 194: ok 12519 194: ok 12520 194: ok 12521 194: ok 12522 194: ok 12523 194: ok 12524 194: ok 12525 194: ok 12526 194: ok 12527 194: ok 12528 194: ok 12529 194: ok 12530 194: ok 12531 194: ok 12532 194: ok 12533 194: ok 12534 194: ok 12535 194: ok 12536 194: ok 12537 194: ok 12538 194: ok 12539 194: ok 12540 194: ok 12541 194: ok 12542 194: ok 12543 194: ok 12544 194: ok 12545 194: ok 12546 194: ok 12547 194: ok 12548 194: ok 12549 194: ok 12550 194: ok 12551 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ok 12623 194: ok 12624 194: ok 12625 194: ok 12626 194: ok 12627 194: ok 12628 194: ok 12629 194: ok 12630 194: ok 12631 194: ok 12632 194: ok 12633 194: ok 12634 194: ok 12635 194: ok 12636 194: ok 12637 194: ok 12638 194: ok 12639 194: ok 12640 194: ok 12641 194: ok 12642 194: ok 12643 194: ok 12644 194: ok 12645 194: ok 12646 194: ok 12647 194: ok 12648 194: ok 12649 194: ok 12650 194: ok 12651 194: ok 12652 194: ok 12653 194: ok 12654 194: ok 12655 194: ok 12656 194: ok 12657 194: ok 12658 194: ok 12659 194: ok 12660 194: ok 12661 194: ok 12662 194: ok 12663 194: ok 12664 194: ok 12665 194: ok 12666 194: ok 12667 194: ok 12668 194: ok 12669 194: ok 12670 194: ok 12671 194: ok 12672 194: ok 12673 194: ok 12674 194: ok 12675 194: ok 12676 194: ok 12677 194: ok 12678 194: ok 12679 194: ok 12680 194: ok 12681 194: ok 12682 194: ok 12683 194: ok 12684 194: ok 12685 194: ok 12686 194: ok 12687 194: ok 12688 194: ok 12689 194: ok 12690 194: ok 12691 194: ok 12692 194: ok 12693 194: ok 12694 194: ok 12695 194: ok 12696 194: ok 12697 194: ok 12698 194: ok 12699 194: ok 12700 194: ok 12701 194: ok 12702 194: ok 12703 194: ok 12704 194: ok 12705 194: ok 12706 194: ok 12707 194: ok 12708 194: ok 12709 194: ok 12710 194: ok 12711 194: ok 12712 194: ok 12713 194: ok 12714 194: ok 12715 194: ok 12716 194: ok 12717 194: ok 12718 194: ok 12719 194: ok 12720 194: ok 12721 194: ok 12722 194: ok 12723 194: ok 12724 194: ok 12725 194: ok 12726 194: ok 12727 194: ok 12728 194: ok 12729 194: ok 12730 194: ok 12731 194: ok 12732 194: ok 12733 194: ok 12734 194: ok 12735 194: ok 12736 194: ok 12737 194: ok 12738 194: ok 12739 194: ok 12740 194: ok 12741 194: ok 12742 194: ok 12743 194: ok 12744 194: ok 12745 194: ok 12746 194: ok 12747 194: ok 12748 194: ok 12749 194: ok 12750 194: ok 12751 194: ok 12752 194: ok 12753 194: ok 12754 194: ok 12755 194: ok 12756 194: ok 12757 194: ok 12758 194: ok 12759 194: ok 12760 194: ok 12761 194: ok 12762 194: ok 12763 194: ok 12764 194: ok 12765 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ok 12837 194: ok 12838 194: ok 12839 194: ok 12840 194: ok 12841 194: ok 12842 194: ok 12843 194: ok 12844 194: ok 12845 194: ok 12846 194: ok 12847 194: ok 12848 194: ok 12849 194: ok 12850 194: ok 12851 194: ok 12852 194: ok 12853 194: ok 12854 194: ok 12855 194: ok 12856 194: ok 12857 194: ok 12858 194: ok 12859 194: ok 12860 194: ok 12861 194: ok 12862 194: ok 12863 194: ok 12864 194: ok 12865 194: ok 12866 194: ok 12867 194: ok 12868 194: ok 12869 194: ok 12870 194: ok 12871 194: ok 12872 194: ok 12873 194: ok 12874 194: ok 12875 194: ok 12876 194: ok 12877 194: ok 12878 194: ok 12879 194: ok 12880 194: ok 12881 194: ok 12882 194: ok 12883 194: ok 12884 194: ok 12885 194: ok 12886 194: ok 12887 194: ok 12888 194: ok 12889 194: ok 12890 194: ok 12891 194: ok 12892 194: ok 12893 194: ok 12894 194: ok 12895 194: ok 12896 194: ok 12897 194: ok 12898 194: ok 12899 194: ok 12900 194: ok 12901 194: ok 12902 194: ok 12903 194: ok 12904 194: ok 12905 194: ok 12906 194: ok 12907 194: ok 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ok 13051 194: ok 13052 194: ok 13053 194: ok 13054 194: ok 13055 194: ok 13056 194: ok 13057 194: ok 13058 194: ok 13059 194: ok 13060 194: ok 13061 194: ok 13062 194: ok 13063 194: ok 13064 194: ok 13065 194: ok 13066 194: ok 13067 194: ok 13068 194: ok 13069 194: ok 13070 194: ok 13071 194: ok 13072 194: ok 13073 194: ok 13074 194: ok 13075 194: ok 13076 194: ok 13077 194: ok 13078 194: ok 13079 194: ok 13080 194: ok 13081 194: ok 13082 194: ok 13083 194: ok 13084 194: ok 13085 194: ok 13086 194: ok 13087 194: ok 13088 194: ok 13089 194: ok 13090 194: ok 13091 194: ok 13092 194: ok 13093 194: ok 13094 194: ok 13095 194: ok 13096 194: ok 13097 194: ok 13098 194: ok 13099 194: ok 13100 194: ok 13101 194: ok 13102 194: ok 13103 194: ok 13104 194: ok 13105 194: ok 13106 194: ok 13107 194: ok 13108 194: ok 13109 194: ok 13110 194: ok 13111 194: ok 13112 194: ok 13113 194: ok 13114 194: ok 13115 194: ok 13116 194: ok 13117 194: ok 13118 194: ok 13119 194: ok 13120 194: ok 13121 194: ok 13122 194: ok 13123 194: ok 13124 194: ok 13125 194: ok 13126 194: ok 13127 194: ok 13128 194: ok 13129 194: ok 13130 194: ok 13131 194: ok 13132 194: ok 13133 194: ok 13134 194: ok 13135 194: ok 13136 194: ok 13137 194: ok 13138 194: ok 13139 194: ok 13140 194: ok 13141 194: ok 13142 194: ok 13143 194: ok 13144 194: ok 13145 194: ok 13146 194: ok 13147 194: ok 13148 194: ok 13149 194: ok 13150 194: ok 13151 194: ok 13152 194: ok 13153 194: ok 13154 194: ok 13155 194: ok 13156 194: ok 13157 194: ok 13158 194: ok 13159 194: ok 13160 194: ok 13161 194: ok 13162 194: ok 13163 194: ok 13164 194: ok 13165 194: ok 13166 194: ok 13167 194: ok 13168 194: ok 13169 194: ok 13170 194: ok 13171 194: ok 13172 194: ok 13173 194: ok 13174 194: ok 13175 194: ok 13176 194: ok 13177 194: ok 13178 194: ok 13179 194: ok 13180 194: ok 13181 194: ok 13182 194: ok 13183 194: ok 13184 194: ok 13185 194: ok 13186 194: ok 13187 194: ok 13188 194: ok 13189 194: ok 13190 194: ok 13191 194: ok 13192 194: ok 13193 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ok 13265 194: ok 13266 194: ok 13267 194: ok 13268 194: ok 13269 194: ok 13270 194: ok 13271 194: ok 13272 194: ok 13273 194: ok 13274 194: ok 13275 194: ok 13276 194: ok 13277 194: ok 13278 194: ok 13279 194: ok 13280 194: ok 13281 194: ok 13282 194: ok 13283 194: ok 13284 194: ok 13285 194: ok 13286 194: ok 13287 194: ok 13288 194: ok 13289 194: ok 13290 194: ok 13291 194: ok 13292 194: ok 13293 194: ok 13294 194: ok 13295 194: ok 13296 194: ok 13297 194: ok 13298 194: ok 13299 194: ok 13300 194: ok 13301 194: ok 13302 194: ok 13303 194: ok 13304 194: ok 13305 194: ok 13306 194: ok 13307 194: ok 13308 194: ok 13309 194: ok 13310 194: ok 13311 194: ok 13312 194: ok 13313 194: ok 13314 194: ok 13315 194: ok 13316 194: ok 13317 194: ok 13318 194: ok 13319 194: ok 13320 194: ok 13321 194: ok 13322 194: ok 13323 194: ok 13324 194: ok 13325 194: ok 13326 194: ok 13327 194: ok 13328 194: ok 13329 194: ok 13330 194: ok 13331 194: ok 13332 194: ok 13333 194: ok 13334 194: ok 13335 194: ok 13336 194: ok 13337 194: ok 13338 194: ok 13339 194: ok 13340 194: ok 13341 194: ok 13342 194: ok 13343 194: ok 13344 194: ok 13345 194: ok 13346 194: ok 13347 194: ok 13348 194: ok 13349 194: ok 13350 194: ok 13351 194: ok 13352 194: ok 13353 194: ok 13354 194: ok 13355 194: ok 13356 194: ok 13357 194: ok 13358 194: ok 13359 194: ok 13360 194: ok 13361 194: ok 13362 194: ok 13363 194: ok 13364 194: ok 13365 194: ok 13366 194: ok 13367 194: ok 13368 194: ok 13369 194: ok 13370 194: ok 13371 194: ok 13372 194: ok 13373 194: ok 13374 194: ok 13375 194: ok 13376 194: ok 13377 194: ok 13378 194: ok 13379 194: ok 13380 194: ok 13381 194: ok 13382 194: ok 13383 194: ok 13384 194: ok 13385 194: ok 13386 194: ok 13387 194: ok 13388 194: ok 13389 194: ok 13390 194: ok 13391 194: ok 13392 194: ok 13393 194: ok 13394 194: ok 13395 194: ok 13396 194: ok 13397 194: ok 13398 194: ok 13399 194: ok 13400 194: ok 13401 194: ok 13402 194: ok 13403 194: ok 13404 194: ok 13405 194: ok 13406 194: ok 13407 194: ok 13408 194: ok 13409 194: ok 13410 194: ok 13411 194: ok 13412 194: ok 13413 194: ok 13414 194: ok 13415 194: ok 13416 194: ok 13417 194: ok 13418 194: ok 13419 194: ok 13420 194: ok 13421 194: ok 13422 194: ok 13423 194: ok 13424 194: ok 13425 194: ok 13426 194: ok 13427 194: ok 13428 194: ok 13429 194: ok 13430 194: ok 13431 194: ok 13432 194: ok 13433 194: ok 13434 194: ok 13435 194: ok 13436 194: ok 13437 194: ok 13438 194: ok 13439 194: ok 13440 194: ok 13441 194: ok 13442 194: ok 13443 194: ok 13444 194: ok 13445 194: ok 13446 194: ok 13447 194: ok 13448 194: ok 13449 194: ok 13450 194: ok 13451 194: ok 13452 194: ok 13453 194: ok 13454 194: ok 13455 194: ok 13456 194: ok 13457 194: ok 13458 194: ok 13459 194: ok 13460 194: ok 13461 194: ok 13462 194: ok 13463 194: ok 13464 194: ok 13465 194: ok 13466 194: ok 13467 194: ok 13468 194: ok 13469 194: ok 13470 194: ok 13471 194: ok 13472 194: ok 13473 194: ok 13474 194: ok 13475 194: ok 13476 194: ok 13477 194: ok 13478 194: ok 13479 194: ok 13480 194: ok 13481 194: ok 13482 194: ok 13483 194: ok 13484 194: ok 13485 194: ok 13486 194: ok 13487 194: ok 13488 194: ok 13489 194: ok 13490 194: ok 13491 194: ok 13492 194: ok 13493 194: ok 13494 194: ok 13495 194: ok 13496 194: ok 13497 194: ok 13498 194: ok 13499 194: ok 13500 194: ok 13501 194: ok 13502 194: ok 13503 194: ok 13504 194: ok 13505 194: ok 13506 194: ok 13507 194: ok 13508 194: ok 13509 194: ok 13510 194: ok 13511 194: ok 13512 194: ok 13513 194: ok 13514 194: ok 13515 194: ok 13516 194: ok 13517 194: ok 13518 194: ok 13519 194: ok 13520 194: ok 13521 194: ok 13522 194: ok 13523 194: ok 13524 194: ok 13525 194: ok 13526 194: ok 13527 194: ok 13528 194: ok 13529 194: ok 13530 194: ok 13531 194: ok 13532 194: ok 13533 194: ok 13534 194: ok 13535 194: ok 13536 194: ok 13537 194: ok 13538 194: ok 13539 194: ok 13540 194: ok 13541 194: ok 13542 194: ok 13543 194: ok 13544 194: ok 13545 194: ok 13546 194: ok 13547 194: ok 13548 194: ok 13549 194: ok 13550 194: ok 13551 194: ok 13552 194: ok 13553 194: ok 13554 194: ok 13555 194: ok 13556 194: ok 13557 194: ok 13558 194: ok 13559 194: ok 13560 194: ok 13561 194: ok 13562 194: ok 13563 194: ok 13564 194: ok 13565 194: ok 13566 194: ok 13567 194: ok 13568 194: ok 13569 194: ok 13570 194: ok 13571 194: ok 13572 194: ok 13573 194: ok 13574 194: ok 13575 194: ok 13576 194: ok 13577 194: ok 13578 194: ok 13579 194: ok 13580 194: ok 13581 194: ok 13582 194: ok 13583 194: ok 13584 194: ok 13585 194: ok 13586 194: ok 13587 194: ok 13588 194: ok 13589 194: ok 13590 194: ok 13591 194: ok 13592 194: ok 13593 194: ok 13594 194: ok 13595 194: ok 13596 194: ok 13597 194: ok 13598 194: ok 13599 194: ok 13600 194: ok 13601 194: ok 13602 194: ok 13603 194: ok 13604 194: ok 13605 194: ok 13606 194: ok 13607 194: ok 13608 194: ok 13609 194: ok 13610 194: ok 13611 194: ok 13612 194: ok 13613 194: ok 13614 194: ok 13615 194: ok 13616 194: ok 13617 194: ok 13618 194: ok 13619 194: ok 13620 194: ok 13621 194: ok 13622 194: ok 13623 194: ok 13624 194: ok 13625 194: ok 13626 194: ok 13627 194: ok 13628 194: ok 13629 194: ok 13630 194: ok 13631 194: ok 13632 194: ok 13633 194: ok 13634 194: ok 13635 194: ok 13636 194: ok 13637 194: ok 13638 194: ok 13639 194: ok 13640 194: ok 13641 194: ok 13642 194: ok 13643 194: ok 13644 194: ok 13645 194: ok 13646 194: ok 13647 194: ok 13648 194: ok 13649 194: ok 13650 194: ok 13651 194: ok 13652 194: ok 13653 194: ok 13654 194: ok 13655 194: ok 13656 194: ok 13657 194: ok 13658 194: ok 13659 194: ok 13660 194: ok 13661 194: ok 13662 194: ok 13663 194: ok 13664 194: ok 13665 194: ok 13666 194: ok 13667 194: ok 13668 194: ok 13669 194: ok 13670 194: ok 13671 194: ok 13672 194: ok 13673 194: ok 13674 194: ok 13675 194: ok 13676 194: ok 13677 194: ok 13678 194: ok 13679 194: ok 13680 194: ok 13681 194: ok 13682 194: ok 13683 194: ok 13684 194: ok 13685 194: ok 13686 194: ok 13687 194: ok 13688 194: ok 13689 194: ok 13690 194: ok 13691 194: ok 13692 194: ok 13693 194: ok 13694 194: ok 13695 194: ok 13696 194: ok 13697 194: ok 13698 194: ok 13699 194: ok 13700 194: ok 13701 194: ok 13702 194: ok 13703 194: ok 13704 194: ok 13705 194: ok 13706 194: ok 13707 194: ok 13708 194: ok 13709 194: ok 13710 194: ok 13711 194: ok 13712 194: ok 13713 194: ok 13714 194: ok 13715 194: ok 13716 194: ok 13717 194: ok 13718 194: ok 13719 194: ok 13720 194: ok 13721 194: ok 13722 194: ok 13723 194: ok 13724 194: ok 13725 194: ok 13726 194: ok 13727 194: ok 13728 194: ok 13729 194: ok 13730 194: ok 13731 194: ok 13732 194: ok 13733 194: ok 13734 194: ok 13735 194: ok 13736 194: ok 13737 194: ok 13738 194: ok 13739 194: ok 13740 194: ok 13741 194: ok 13742 194: ok 13743 194: ok 13744 194: ok 13745 194: ok 13746 194: ok 13747 194: ok 13748 194: ok 13749 194: ok 13750 194: ok 13751 194: ok 13752 194: ok 13753 194: ok 13754 194: ok 13755 194: ok 13756 194: ok 13757 194: ok 13758 194: ok 13759 194: ok 13760 194: ok 13761 194: ok 13762 194: ok 13763 194: ok 13764 194: ok 13765 194: ok 13766 194: ok 13767 194: ok 13768 194: ok 13769 194: ok 13770 194: ok 13771 194: ok 13772 194: ok 13773 194: ok 13774 194: ok 13775 194: ok 13776 194: ok 13777 194: ok 13778 194: ok 13779 194: ok 13780 194: ok 13781 194: ok 13782 194: ok 13783 194: ok 13784 194: ok 13785 194: ok 13786 194: ok 13787 194: ok 13788 194: ok 13789 194: ok 13790 194: ok 13791 194: ok 13792 194: ok 13793 194: ok 13794 194: ok 13795 194: ok 13796 194: ok 13797 194: ok 13798 194: ok 13799 194: ok 13800 194: ok 13801 194: ok 13802 194: ok 13803 194: ok 13804 194: ok 13805 194: ok 13806 194: ok 13807 194: ok 13808 194: ok 13809 194: ok 13810 194: ok 13811 194: ok 13812 194: ok 13813 194: ok 13814 194: ok 13815 194: ok 13816 194: ok 13817 194: ok 13818 194: ok 13819 194: ok 13820 194: ok 13821 194: ok 13822 194: ok 13823 194: ok 13824 194: ok 13825 194: ok 13826 194: ok 13827 194: ok 13828 194: ok 13829 194: ok 13830 194: ok 13831 194: ok 13832 194: ok 13833 194: ok 13834 194: ok 13835 194: ok 13836 194: ok 13837 194: ok 13838 194: ok 13839 194: ok 13840 194: ok 13841 194: ok 13842 194: ok 13843 194: ok 13844 194: ok 13845 194: ok 13846 194: ok 13847 194: ok 13848 194: ok 13849 194: ok 13850 194: ok 13851 194: ok 13852 194: ok 13853 194: ok 13854 194: ok 13855 194: ok 13856 194: ok 13857 194: ok 13858 194: ok 13859 194: ok 13860 194: ok 13861 194: ok 13862 194: ok 13863 194: ok 13864 194: ok 13865 194: ok 13866 194: ok 13867 194: ok 13868 194: ok 13869 194: ok 13870 194: ok 13871 194: ok 13872 194: ok 13873 194: ok 13874 194: ok 13875 194: ok 13876 194: ok 13877 194: ok 13878 194: ok 13879 194: ok 13880 194: ok 13881 194: ok 13882 194: ok 13883 194: ok 13884 194: ok 13885 194: ok 13886 194: ok 13887 194: ok 13888 194: ok 13889 194: ok 13890 194: ok 13891 194: ok 13892 194: ok 13893 194: ok 13894 194: ok 13895 194: ok 13896 194: ok 13897 194: ok 13898 194: ok 13899 194: ok 13900 194: ok 13901 194: ok 13902 194: ok 13903 194: ok 13904 194: ok 13905 194: ok 13906 194: ok 13907 194: ok 13908 194: ok 13909 194: ok 13910 194: ok 13911 194: ok 13912 194: ok 13913 194: ok 13914 194: ok 13915 194: ok 13916 194: ok 13917 194: ok 13918 194: ok 13919 194: ok 13920 194: ok 13921 194: ok 13922 194: ok 13923 194: ok 13924 194: ok 13925 194: ok 13926 194: ok 13927 194: ok 13928 194: ok 13929 194: ok 13930 194: ok 13931 194: ok 13932 194: ok 13933 194: ok 13934 194: ok 13935 194: ok 13936 194: ok 13937 194: ok 13938 194: ok 13939 194: ok 13940 194: ok 13941 194: ok 13942 194: ok 13943 194: ok 13944 194: ok 13945 194: ok 13946 194: ok 13947 194: ok 13948 194: ok 13949 194: ok 13950 194: ok 13951 194: ok 13952 194: ok 13953 194: ok 13954 194: ok 13955 194: ok 13956 194: ok 13957 194: ok 13958 194: ok 13959 194: ok 13960 194: ok 13961 194: ok 13962 194: ok 13963 194: ok 13964 194: ok 13965 194: ok 13966 194: ok 13967 194: ok 13968 194: ok 13969 194: ok 13970 194: ok 13971 194: ok 13972 194: ok 13973 194: ok 13974 194: ok 13975 194: ok 13976 194: ok 13977 194: ok 13978 194: ok 13979 194: ok 13980 194: ok 13981 194: ok 13982 194: ok 13983 194: ok 13984 194: ok 13985 194: ok 13986 194: ok 13987 194: ok 13988 194: ok 13989 194: ok 13990 194: ok 13991 194: ok 13992 194: ok 13993 194: ok 13994 194: ok 13995 194: ok 13996 194: ok 13997 194: ok 13998 194: ok 13999 194: ok 14000 194: ok 14001 194: ok 14002 194: ok 14003 194: ok 14004 194: ok 14005 194: ok 14006 194: ok 14007 194: ok 14008 194: ok 14009 194: ok 14010 194: ok 14011 194: ok 14012 194: ok 14013 194: ok 14014 194: ok 14015 194: ok 14016 194: ok 14017 194: ok 14018 194: ok 14019 194: ok 14020 194: ok 14021 194: ok 14022 194: ok 14023 194: ok 14024 194: ok 14025 194: ok 14026 194: ok 14027 194: ok 14028 194: ok 14029 194: ok 14030 194: ok 14031 194: ok 14032 194: ok 14033 194: ok 14034 194: ok 14035 194: ok 14036 194: ok 14037 194: ok 14038 194: ok 14039 194: ok 14040 194: ok 14041 194: ok 14042 194: ok 14043 194: ok 14044 194: ok 14045 194: ok 14046 194: ok 14047 194: ok 14048 194: ok 14049 194: ok 14050 194: ok 14051 194: ok 14052 194: ok 14053 194: ok 14054 194: ok 14055 194: ok 14056 194: ok 14057 194: ok 14058 194: ok 14059 194: ok 14060 194: ok 14061 194: ok 14062 194: ok 14063 194: ok 14064 194: ok 14065 194: ok 14066 194: ok 14067 194: ok 14068 194: ok 14069 194: ok 14070 194: ok 14071 194: ok 14072 194: ok 14073 194: ok 14074 194: ok 14075 194: ok 14076 194: ok 14077 194: ok 14078 194: ok 14079 194: ok 14080 194: ok 14081 194: ok 14082 194: ok 14083 194: ok 14084 194: ok 14085 194: ok 14086 194: ok 14087 194: ok 14088 194: ok 14089 194: ok 14090 194: ok 14091 194: ok 14092 194: ok 14093 194: ok 14094 194: ok 14095 194: ok 14096 194: ok 14097 194: ok 14098 194: ok 14099 194: ok 14100 194: ok 14101 194: ok 14102 194: ok 14103 194: ok 14104 194: ok 14105 194: ok 14106 194: ok 14107 194: ok 14108 194: ok 14109 194: ok 14110 194: ok 14111 194: ok 14112 194: ok 14113 194: ok 14114 194: ok 14115 194: ok 14116 194: ok 14117 194: ok 14118 194: ok 14119 194: ok 14120 194: ok 14121 194: ok 14122 194: ok 14123 194: ok 14124 194: ok 14125 194: ok 14126 194: ok 14127 194: ok 14128 194: ok 14129 194: ok 14130 194: ok 14131 194: ok 14132 194: ok 14133 194: ok 14134 194: ok 14135 194: ok 14136 194: ok 14137 194: ok 14138 194: ok 14139 194: ok 14140 194: ok 14141 194: ok 14142 194: ok 14143 194: ok 14144 194: ok 14145 194: ok 14146 194: ok 14147 194: ok 14148 194: ok 14149 194: ok 14150 194: ok 14151 194: ok 14152 194: ok 14153 194: ok 14154 194: ok 14155 194: ok 14156 194: ok 14157 194: ok 14158 194: ok 14159 194: ok 14160 194: ok 14161 194: ok 14162 194: ok 14163 194: ok 14164 194: ok 14165 194: ok 14166 194: ok 14167 194: ok 14168 194: ok 14169 194: ok 14170 194: ok 14171 194: ok 14172 194: ok 14173 194: ok 14174 194: ok 14175 194: ok 14176 194: ok 14177 194: ok 14178 194: ok 14179 194: ok 14180 194: ok 14181 194: ok 14182 194: ok 14183 194: ok 14184 194: ok 14185 194: ok 14186 194: ok 14187 194: ok 14188 194: ok 14189 194: ok 14190 194: ok 14191 194: ok 14192 194: ok 14193 194: ok 14194 194: ok 14195 194: ok 14196 194: ok 14197 194: ok 14198 194: ok 14199 194: ok 14200 194: ok 14201 194: ok 14202 194: ok 14203 194: ok 14204 194: ok 14205 194: ok 14206 194: ok 14207 194: ok 14208 194: ok 14209 194: ok 14210 194: ok 14211 194: ok 14212 194: ok 14213 194: ok 14214 194: ok 14215 194: ok 14216 194: ok 14217 194: ok 14218 194: ok 14219 194: ok 14220 194: ok 14221 194: ok 14222 194: ok 14223 194: ok 14224 194: ok 14225 194: ok 14226 194: ok 14227 194: ok 14228 194: ok 14229 194: ok 14230 194: ok 14231 194: ok 14232 194: ok 14233 194: ok 14234 194: ok 14235 194: ok 14236 194: ok 14237 194: ok 14238 194: ok 14239 194: ok 14240 194: ok 14241 194: ok 14242 194: ok 14243 194: ok 14244 194: ok 14245 194: ok 14246 194: ok 14247 194: ok 14248 194: ok 14249 194: ok 14250 194: ok 14251 194: ok 14252 194: ok 14253 194: ok 14254 194: ok 14255 194: ok 14256 194: ok 14257 194: ok 14258 194: ok 14259 194: ok 14260 194: ok 14261 194: ok 14262 194: ok 14263 194: ok 14264 194: ok 14265 194: ok 14266 194: ok 14267 194: ok 14268 194: ok 14269 194: ok 14270 194: ok 14271 194: ok 14272 194: ok 14273 194: ok 14274 194: ok 14275 194: ok 14276 194: ok 14277 194: ok 14278 194: ok 14279 194: ok 14280 194: ok 14281 194: ok 14282 194: ok 14283 194: ok 14284 194: ok 14285 194: ok 14286 194: ok 14287 194: ok 14288 194: ok 14289 194: ok 14290 194: ok 14291 194: ok 14292 194: ok 14293 194: ok 14294 194: ok 14295 194: ok 14296 194: ok 14297 194: ok 14298 194: ok 14299 194: ok 14300 194: ok 14301 194: ok 14302 194: ok 14303 194: ok 14304 194: ok 14305 194: ok 14306 194: ok 14307 194: ok 14308 194: ok 14309 194: ok 14310 194: ok 14311 194: ok 14312 194: ok 14313 194: ok 14314 194: ok 14315 194: ok 14316 194: ok 14317 194: ok 14318 194: ok 14319 194: ok 14320 194: ok 14321 194: ok 14322 194: ok 14323 194: ok 14324 194: ok 14325 194: ok 14326 194: ok 14327 194: ok 14328 194: ok 14329 194: ok 14330 194: ok 14331 194: ok 14332 194: ok 14333 194: ok 14334 194: ok 14335 194: ok 14336 194: ok 14337 194: ok 14338 194: ok 14339 194: ok 14340 194: ok 14341 194: ok 14342 194: ok 14343 194: ok 14344 194: ok 14345 194: ok 14346 194: ok 14347 194: ok 14348 194: ok 14349 194: ok 14350 194: ok 14351 194: ok 14352 194: ok 14353 194: ok 14354 194: ok 14355 194: ok 14356 194: ok 14357 194: ok 14358 194: ok 14359 194: ok 14360 194: ok 14361 194: ok 14362 194: ok 14363 194: ok 14364 194: ok 14365 194: ok 14366 194: ok 14367 194: ok 14368 194: ok 14369 194: ok 14370 194: ok 14371 194: ok 14372 194: ok 14373 194: ok 14374 194: ok 14375 194: ok 14376 194: ok 14377 194: ok 14378 194: ok 14379 194: ok 14380 194: ok 14381 194: ok 14382 194: ok 14383 194: ok 14384 194: ok 14385 194: ok 14386 194: ok 14387 194: ok 14388 194: ok 14389 194: ok 14390 194: ok 14391 194: ok 14392 194: ok 14393 194: ok 14394 194: ok 14395 194: ok 14396 194: ok 14397 194: ok 14398 194: ok 14399 194: ok 14400 194: ok 14401 194: ok 14402 194: ok 14403 194: ok 14404 194: ok 14405 194: ok 14406 194: ok 14407 194: ok 14408 194: ok 14409 194: ok 14410 194: ok 14411 194: ok 14412 194: ok 14413 194: ok 14414 194: ok 14415 194: ok 14416 194: ok 14417 194: ok 14418 194: ok 14419 194: ok 14420 194: ok 14421 194: ok 14422 194: ok 14423 194: ok 14424 194: ok 14425 194: ok 14426 194: ok 14427 194: ok 14428 194: ok 14429 194: ok 14430 194: ok 14431 194: ok 14432 194: ok 14433 194: ok 14434 194: ok 14435 194: ok 14436 194: ok 14437 194: ok 14438 194: ok 14439 194: ok 14440 194: ok 14441 194: ok 14442 194: ok 14443 194: ok 14444 194: ok 14445 194: ok 14446 194: ok 14447 194: ok 14448 194: ok 14449 194: ok 14450 194: ok 14451 194: ok 14452 194: ok 14453 194: ok 14454 194: ok 14455 194: ok 14456 194: ok 14457 194: ok 14458 194: ok 14459 194: ok 14460 194: ok 14461 194: ok 14462 194: ok 14463 194: ok 14464 194: ok 14465 194: ok 14466 194: ok 14467 194: ok 14468 194: ok 14469 194: ok 14470 194: ok 14471 194: ok 14472 194: ok 14473 194: ok 14474 194: ok 14475 194: ok 14476 194: ok 14477 194: ok 14478 194: ok 14479 194: ok 14480 194: ok 14481 194: ok 14482 194: ok 14483 194: ok 14484 194: ok 14485 194: ok 14486 194: ok 14487 194: ok 14488 194: ok 14489 194: ok 14490 194: ok 14491 194: ok 14492 194: ok 14493 194: ok 14494 194: ok 14495 194: ok 14496 194: ok 14497 194: ok 14498 194: ok 14499 194: ok 14500 194: ok 14501 194: ok 14502 194: ok 14503 194: ok 14504 194: ok 14505 194: ok 14506 194: ok 14507 194: ok 14508 194: ok 14509 194: ok 14510 194: ok 14511 194: ok 14512 194: ok 14513 194: ok 14514 194: ok 14515 194: ok 14516 194: ok 14517 194: ok 14518 194: ok 14519 194: ok 14520 194: ok 14521 194: ok 14522 194: ok 14523 194: ok 14524 194: ok 14525 194: ok 14526 194: ok 14527 194: ok 14528 194: ok 14529 194: ok 14530 194: ok 14531 194: ok 14532 194: ok 14533 194: ok 14534 194: ok 14535 194: ok 14536 194: ok 14537 194: ok 14538 194: ok 14539 194: ok 14540 194: ok 14541 194: ok 14542 194: ok 14543 194: ok 14544 194: ok 14545 194: ok 14546 194: ok 14547 194: ok 14548 194: ok 14549 194: ok 14550 194: ok 14551 194: ok 14552 194: ok 14553 194: ok 14554 194: ok 14555 194: ok 14556 194: ok 14557 194: ok 14558 194: ok 14559 194: ok 14560 194: ok 14561 194: ok 14562 194: ok 14563 194: ok 14564 194: ok 14565 194: ok 14566 194: ok 14567 194: ok 14568 194: ok 14569 194: ok 14570 194: ok 14571 194: ok 14572 194: ok 14573 194: ok 14574 194: ok 14575 194: ok 14576 194: ok 14577 194: ok 14578 194: ok 14579 194: ok 14580 194: ok 14581 194: ok 14582 194: ok 14583 194: ok 14584 194: ok 14585 194: ok 14586 194: ok 14587 194: ok 14588 194: ok 14589 194: ok 14590 194: ok 14591 194: ok 14592 194: ok 14593 194: ok 14594 194: ok 14595 194: ok 14596 194: ok 14597 194: ok 14598 194: ok 14599 194: ok 14600 194: ok 14601 194: ok 14602 194: ok 14603 194: ok 14604 194: ok 14605 194: ok 14606 194: ok 14607 194: ok 14608 194: ok 14609 194: ok 14610 194: ok 14611 194: ok 14612 194: ok 14613 194: ok 14614 194: ok 14615 194: ok 14616 194: ok 14617 194: ok 14618 194: ok 14619 194: ok 14620 194: ok 14621 194: ok 14622 194: ok 14623 194: ok 14624 194: ok 14625 194: ok 14626 194: ok 14627 194: ok 14628 194: ok 14629 194: ok 14630 194: ok 14631 194: ok 14632 194: ok 14633 194: ok 14634 194: ok 14635 194: ok 14636 194: ok 14637 194: ok 14638 194: ok 14639 194: ok 14640 194: ok 14641 194: ok 14642 194: ok 14643 194: ok 14644 194: ok 14645 194: ok 14646 194: ok 14647 194: ok 14648 194: ok 14649 194: ok 14650 194: ok 14651 194: ok 14652 194: ok 14653 194: ok 14654 194: ok 14655 194: ok 14656 194: ok 14657 194: ok 14658 194: ok 14659 194: ok 14660 194: ok 14661 194: ok 14662 194: ok 14663 194: ok 14664 194: ok 14665 194: ok 14666 194: ok 14667 194: ok 14668 194: ok 14669 194: ok 14670 194: ok 14671 194: ok 14672 194: ok 14673 194: ok 14674 194: ok 14675 194: ok 14676 194: ok 14677 194: ok 14678 194: ok 14679 194: ok 14680 194: ok 14681 194: ok 14682 194: ok 14683 194: ok 14684 194: ok 14685 194: ok 14686 194: ok 14687 194: ok 14688 194: ok 14689 194: ok 14690 194: ok 14691 194: ok 14692 194: ok 14693 194: ok 14694 194: ok 14695 194: ok 14696 194: ok 14697 194: ok 14698 194: ok 14699 194: ok 14700 194: ok 14701 194: ok 14702 194: ok 14703 194: ok 14704 194: ok 14705 194: ok 14706 194: ok 14707 194: ok 14708 194: ok 14709 194: ok 14710 194: ok 14711 194: ok 14712 194: ok 14713 194: ok 14714 194: ok 14715 194: ok 14716 194: ok 14717 194: ok 14718 194: ok 14719 194: ok 14720 194: ok 14721 194: ok 14722 194: ok 14723 194: ok 14724 194: ok 14725 194: ok 14726 194: ok 14727 194: ok 14728 194: ok 14729 194: ok 14730 194: ok 14731 194: ok 14732 194: ok 14733 194: ok 14734 194: ok 14735 194: ok 14736 194: ok 14737 194: ok 14738 194: ok 14739 194: ok 14740 194: ok 14741 194: ok 14742 194: ok 14743 194: ok 14744 194: ok 14745 194: ok 14746 194: ok 14747 194: ok 14748 194: ok 14749 194: ok 14750 194: ok 14751 194: ok 14752 194: ok 14753 194: ok 14754 194: ok 14755 194: ok 14756 194: ok 14757 194: ok 14758 194: ok 14759 194: ok 14760 194: ok 14761 194: ok 14762 194: ok 14763 194: ok 14764 194: ok 14765 194: ok 14766 194: ok 14767 194: ok 14768 194: ok 14769 194: ok 14770 194: ok 14771 194: ok 14772 194: ok 14773 194: ok 14774 194: ok 14775 194: ok 14776 194: ok 14777 194: ok 14778 194: ok 14779 194: ok 14780 194: ok 14781 194: ok 14782 194: ok 14783 194: ok 14784 194: ok 14785 194: ok 14786 194: ok 14787 194: ok 14788 194: ok 14789 194: ok 14790 194: ok 14791 194: ok 14792 194: ok 14793 194: ok 14794 194: ok 14795 194: ok 14796 194: ok 14797 194: ok 14798 194: ok 14799 194: ok 14800 194: ok 14801 194: ok 14802 194: ok 14803 194: ok 14804 194: ok 14805 194: ok 14806 194: ok 14807 194: ok 14808 194: ok 14809 194: ok 14810 194: ok 14811 194: ok 14812 194: ok 14813 194: ok 14814 194: ok 14815 194: ok 14816 194: ok 14817 194: ok 14818 194: ok 14819 194: ok 14820 194: ok 14821 194: ok 14822 194: ok 14823 194: ok 14824 194: ok 14825 194: ok 14826 194: ok 14827 194: ok 14828 194: ok 14829 194: ok 14830 194: ok 14831 194: ok 14832 194: ok 14833 194: ok 14834 194: ok 14835 194: ok 14836 194: ok 14837 194: ok 14838 194: ok 14839 194: ok 14840 194: ok 14841 194: ok 14842 194: ok 14843 194: ok 14844 194: ok 14845 194: ok 14846 194: ok 14847 194: ok 14848 194: ok 14849 194: ok 14850 194: ok 14851 194: ok 14852 194: ok 14853 194: ok 14854 194: ok 14855 194: ok 14856 194: ok 14857 194: ok 14858 194: ok 14859 194: ok 14860 194: ok 14861 194: ok 14862 194: ok 14863 194: ok 14864 194: ok 14865 194: ok 14866 194: ok 14867 194: ok 14868 194: ok 14869 194: ok 14870 194: ok 14871 194: ok 14872 194: ok 14873 194: ok 14874 194: ok 14875 194: ok 14876 194: ok 14877 194: ok 14878 194: ok 14879 194: ok 14880 194: ok 14881 194: ok 14882 194: ok 14883 194: ok 14884 194: ok 14885 194: ok 14886 194: ok 14887 194: ok 14888 194: ok 14889 194: ok 14890 194: ok 14891 194: ok 14892 194: ok 14893 194: ok 14894 194: ok 14895 194: ok 14896 194: ok 14897 194: ok 14898 194: ok 14899 194: ok 14900 194: ok 14901 194: ok 14902 194: ok 14903 194: ok 14904 194: ok 14905 194: ok 14906 194: ok 14907 194: ok 14908 194: ok 14909 194: ok 14910 194: ok 14911 194: ok 14912 194: ok 14913 194: ok 14914 194: ok 14915 194: ok 14916 194: ok 14917 194: ok 14918 194: ok 14919 194: ok 14920 194: ok 14921 194: ok 14922 194: ok 14923 194: ok 14924 194: ok 14925 194: ok 14926 194: ok 14927 194: ok 14928 194: ok 14929 194: ok 14930 194: ok 14931 194: ok 14932 194: ok 14933 194: ok 14934 194: ok 14935 194: ok 14936 194: ok 14937 194: ok 14938 194: ok 14939 194: ok 14940 194: ok 14941 194: ok 14942 194: ok 14943 194: ok 14944 194: ok 14945 194: ok 14946 194: ok 14947 194: ok 14948 194: ok 14949 194: ok 14950 194: ok 14951 194: ok 14952 194: ok 14953 194: ok 14954 194: ok 14955 194: ok 14956 194: ok 14957 194: ok 14958 194: ok 14959 194: ok 14960 194: ok 14961 194: ok 14962 194: ok 14963 194: ok 14964 194: ok 14965 194: ok 14966 194: ok 14967 194: ok 14968 194: ok 14969 194: ok 14970 194: ok 14971 194: ok 14972 194: ok 14973 194: ok 14974 194: ok 14975 194: ok 14976 194: ok 14977 194: ok 14978 194: ok 14979 194: ok 14980 194: ok 14981 194: ok 14982 194: ok 14983 194: ok 14984 194: ok 14985 194: ok 14986 194: ok 14987 194: ok 14988 194: ok 14989 194: ok 14990 194: ok 14991 194: ok 14992 194: ok 14993 194: ok 14994 194: ok 14995 194: ok 14996 194: ok 14997 194: ok 14998 194: ok 14999 194: ok 15000 194: # math: passed testBasics_vector3 194: # math: entering testBasics_matrix3x3 194: ok 15001 194: ok 15002 194: ok 15003 194: ok 15004 194: ok 15005 194: ok 15006 194: ok 15007 194: ok 15008 194: ok 15009 194: ok 15010 194: ok 15011 194: ok 15012 194: ok 15013 194: ok 15014 194: ok 15015 194: ok 15016 194: ok 15017 194: ok 15018 194: ok 15019 194: ok 15020 194: ok 15021 194: ok 15022 194: ok 15023 194: ok 15024 194: ok 15025 194: ok 15026 194: ok 15027 194: ok 15028 194: ok 15029 194: ok 15030 194: ok 15031 194: ok 15032 194: ok 15033 194: ok 15034 194: ok 15035 194: ok 15036 194: ok 15037 194: ok 15038 194: ok 15039 194: ok 15040 194: ok 15041 194: ok 15042 194: ok 15043 194: ok 15044 194: ok 15045 194: ok 15046 194: ok 15047 194: ok 15048 194: ok 15049 194: ok 15050 194: ok 15051 194: ok 15052 194: ok 15053 194: ok 15054 194: ok 15055 194: ok 15056 194: ok 15057 194: ok 15058 194: ok 15059 194: ok 15060 194: ok 15061 194: ok 15062 194: ok 15063 194: ok 15064 194: ok 15065 194: ok 15066 194: ok 15067 194: ok 15068 194: ok 15069 194: ok 15070 194: ok 15071 194: ok 15072 194: ok 15073 194: ok 15074 194: ok 15075 194: ok 15076 194: ok 15077 194: ok 15078 194: ok 15079 194: ok 15080 194: ok 15081 194: ok 15082 194: ok 15083 194: ok 15084 194: ok 15085 194: ok 15086 194: ok 15087 194: ok 15088 194: ok 15089 194: ok 15090 194: ok 15091 194: ok 15092 194: ok 15093 194: ok 15094 194: ok 15095 194: ok 15096 194: ok 15097 194: ok 15098 194: ok 15099 194: ok 15100 194: ok 15101 194: ok 15102 194: ok 15103 194: ok 15104 194: ok 15105 194: ok 15106 194: ok 15107 194: ok 15108 194: ok 15109 194: ok 15110 194: ok 15111 194: ok 15112 194: ok 15113 194: ok 15114 194: ok 15115 194: ok 15116 194: ok 15117 194: ok 15118 194: ok 15119 194: ok 15120 194: ok 15121 194: ok 15122 194: ok 15123 194: ok 15124 194: ok 15125 194: ok 15126 194: ok 15127 194: ok 15128 194: ok 15129 194: ok 15130 194: ok 15131 194: ok 15132 194: ok 15133 194: ok 15134 194: ok 15135 194: ok 15136 194: ok 15137 194: ok 15138 194: ok 15139 194: ok 15140 194: ok 15141 194: ok 15142 194: ok 15143 194: ok 15144 194: ok 15145 194: ok 15146 194: ok 15147 194: ok 15148 194: ok 15149 194: ok 15150 194: ok 15151 194: ok 15152 194: ok 15153 194: ok 15154 194: ok 15155 194: ok 15156 194: ok 15157 194: ok 15158 194: ok 15159 194: ok 15160 194: ok 15161 194: ok 15162 194: ok 15163 194: ok 15164 194: ok 15165 194: ok 15166 194: ok 15167 194: ok 15168 194: ok 15169 194: ok 15170 194: ok 15171 194: ok 15172 194: ok 15173 194: ok 15174 194: ok 15175 194: ok 15176 194: ok 15177 194: ok 15178 194: ok 15179 194: ok 15180 194: ok 15181 194: ok 15182 194: ok 15183 194: ok 15184 194: ok 15185 194: ok 15186 194: ok 15187 194: ok 15188 194: ok 15189 194: ok 15190 194: ok 15191 194: ok 15192 194: ok 15193 194: ok 15194 194: ok 15195 194: ok 15196 194: ok 15197 194: ok 15198 194: ok 15199 194: ok 15200 194: ok 15201 194: ok 15202 194: ok 15203 194: ok 15204 194: ok 15205 194: ok 15206 194: ok 15207 194: ok 15208 194: ok 15209 194: ok 15210 194: ok 15211 194: ok 15212 194: ok 15213 194: ok 15214 194: ok 15215 194: ok 15216 194: ok 15217 194: ok 15218 194: ok 15219 194: ok 15220 194: ok 15221 194: ok 15222 194: ok 15223 194: ok 15224 194: ok 15225 194: ok 15226 194: ok 15227 194: ok 15228 194: ok 15229 194: ok 15230 194: ok 15231 194: ok 15232 194: ok 15233 194: ok 15234 194: ok 15235 194: ok 15236 194: ok 15237 194: ok 15238 194: ok 15239 194: ok 15240 194: ok 15241 194: ok 15242 194: ok 15243 194: ok 15244 194: ok 15245 194: ok 15246 194: ok 15247 194: ok 15248 194: ok 15249 194: ok 15250 194: ok 15251 194: ok 15252 194: ok 15253 194: ok 15254 194: ok 15255 194: ok 15256 194: ok 15257 194: ok 15258 194: ok 15259 194: ok 15260 194: ok 15261 194: ok 15262 194: ok 15263 194: ok 15264 194: ok 15265 194: ok 15266 194: ok 15267 194: ok 15268 194: ok 15269 194: ok 15270 194: ok 15271 194: ok 15272 194: ok 15273 194: ok 15274 194: ok 15275 194: ok 15276 194: ok 15277 194: ok 15278 194: ok 15279 194: ok 15280 194: ok 15281 194: ok 15282 194: ok 15283 194: ok 15284 194: ok 15285 194: ok 15286 194: ok 15287 194: ok 15288 194: ok 15289 194: ok 15290 194: ok 15291 194: ok 15292 194: ok 15293 194: ok 15294 194: ok 15295 194: ok 15296 194: ok 15297 194: ok 15298 194: ok 15299 194: ok 15300 194: ok 15301 194: ok 15302 194: ok 15303 194: ok 15304 194: ok 15305 194: ok 15306 194: ok 15307 194: ok 15308 194: ok 15309 194: ok 15310 194: ok 15311 194: ok 15312 194: ok 15313 194: ok 15314 194: ok 15315 194: ok 15316 194: ok 15317 194: ok 15318 194: ok 15319 194: ok 15320 194: ok 15321 194: ok 15322 194: ok 15323 194: ok 15324 194: ok 15325 194: ok 15326 194: ok 15327 194: ok 15328 194: ok 15329 194: ok 15330 194: ok 15331 194: ok 15332 194: ok 15333 194: ok 15334 194: ok 15335 194: ok 15336 194: ok 15337 194: ok 15338 194: ok 15339 194: ok 15340 194: ok 15341 194: ok 15342 194: ok 15343 194: ok 15344 194: ok 15345 194: ok 15346 194: ok 15347 194: ok 15348 194: ok 15349 194: ok 15350 194: ok 15351 194: ok 15352 194: ok 15353 194: ok 15354 194: ok 15355 194: ok 15356 194: ok 15357 194: ok 15358 194: ok 15359 194: ok 15360 194: ok 15361 194: ok 15362 194: ok 15363 194: ok 15364 194: ok 15365 194: ok 15366 194: ok 15367 194: ok 15368 194: ok 15369 194: ok 15370 194: ok 15371 194: ok 15372 194: ok 15373 194: ok 15374 194: ok 15375 194: ok 15376 194: ok 15377 194: ok 15378 194: ok 15379 194: ok 15380 194: ok 15381 194: ok 15382 194: ok 15383 194: ok 15384 194: ok 15385 194: ok 15386 194: ok 15387 194: ok 15388 194: ok 15389 194: ok 15390 194: ok 15391 194: ok 15392 194: ok 15393 194: ok 15394 194: ok 15395 194: ok 15396 194: ok 15397 194: ok 15398 194: ok 15399 194: ok 15400 194: ok 15401 194: ok 15402 194: ok 15403 194: ok 15404 194: ok 15405 194: ok 15406 194: ok 15407 194: ok 15408 194: ok 15409 194: ok 15410 194: ok 15411 194: ok 15412 194: ok 15413 194: ok 15414 194: ok 15415 194: ok 15416 194: ok 15417 194: ok 15418 194: ok 15419 194: ok 15420 194: ok 15421 194: ok 15422 194: ok 15423 194: ok 15424 194: ok 15425 194: ok 15426 194: ok 15427 194: ok 15428 194: ok 15429 194: ok 15430 194: ok 15431 194: ok 15432 194: ok 15433 194: ok 15434 194: ok 15435 194: ok 15436 194: ok 15437 194: ok 15438 194: ok 15439 194: ok 15440 194: ok 15441 194: ok 15442 194: ok 15443 194: ok 15444 194: ok 15445 194: ok 15446 194: ok 15447 194: ok 15448 194: ok 15449 194: ok 15450 194: ok 15451 194: ok 15452 194: ok 15453 194: ok 15454 194: ok 15455 194: ok 15456 194: ok 15457 194: ok 15458 194: ok 15459 194: ok 15460 194: ok 15461 194: ok 15462 194: ok 15463 194: ok 15464 194: ok 15465 194: ok 15466 194: ok 15467 194: ok 15468 194: ok 15469 194: ok 15470 194: ok 15471 194: ok 15472 194: ok 15473 194: ok 15474 194: ok 15475 194: ok 15476 194: ok 15477 194: ok 15478 194: ok 15479 194: ok 15480 194: ok 15481 194: ok 15482 194: ok 15483 194: ok 15484 194: ok 15485 194: ok 15486 194: ok 15487 194: ok 15488 194: ok 15489 194: ok 15490 194: ok 15491 194: ok 15492 194: ok 15493 194: ok 15494 194: ok 15495 194: ok 15496 194: ok 15497 194: ok 15498 194: ok 15499 194: ok 15500 194: ok 15501 194: ok 15502 194: ok 15503 194: ok 15504 194: ok 15505 194: ok 15506 194: ok 15507 194: ok 15508 194: ok 15509 194: ok 15510 194: ok 15511 194: ok 15512 194: ok 15513 194: ok 15514 194: ok 15515 194: ok 15516 194: ok 15517 194: ok 15518 194: ok 15519 194: ok 15520 194: ok 15521 194: ok 15522 194: ok 15523 194: ok 15524 194: ok 15525 194: ok 15526 194: ok 15527 194: ok 15528 194: ok 15529 194: ok 15530 194: ok 15531 194: ok 15532 194: ok 15533 194: ok 15534 194: ok 15535 194: ok 15536 194: ok 15537 194: ok 15538 194: ok 15539 194: ok 15540 194: ok 15541 194: ok 15542 194: ok 15543 194: ok 15544 194: ok 15545 194: ok 15546 194: ok 15547 194: ok 15548 194: ok 15549 194: ok 15550 194: ok 15551 194: ok 15552 194: ok 15553 194: ok 15554 194: ok 15555 194: ok 15556 194: ok 15557 194: ok 15558 194: ok 15559 194: ok 15560 194: ok 15561 194: ok 15562 194: ok 15563 194: ok 15564 194: ok 15565 194: ok 15566 194: ok 15567 194: ok 15568 194: ok 15569 194: ok 15570 194: ok 15571 194: ok 15572 194: ok 15573 194: ok 15574 194: ok 15575 194: ok 15576 194: ok 15577 194: ok 15578 194: ok 15579 194: ok 15580 194: ok 15581 194: ok 15582 194: ok 15583 194: ok 15584 194: ok 15585 194: ok 15586 194: ok 15587 194: ok 15588 194: ok 15589 194: ok 15590 194: ok 15591 194: ok 15592 194: ok 15593 194: ok 15594 194: ok 15595 194: ok 15596 194: ok 15597 194: ok 15598 194: ok 15599 194: ok 15600 194: ok 15601 194: ok 15602 194: ok 15603 194: ok 15604 194: ok 15605 194: ok 15606 194: ok 15607 194: ok 15608 194: ok 15609 194: ok 15610 194: ok 15611 194: ok 15612 194: ok 15613 194: ok 15614 194: ok 15615 194: ok 15616 194: ok 15617 194: ok 15618 194: ok 15619 194: ok 15620 194: ok 15621 194: ok 15622 194: ok 15623 194: ok 15624 194: ok 15625 194: ok 15626 194: ok 15627 194: ok 15628 194: ok 15629 194: ok 15630 194: ok 15631 194: ok 15632 194: ok 15633 194: ok 15634 194: ok 15635 194: ok 15636 194: ok 15637 194: ok 15638 194: ok 15639 194: ok 15640 194: ok 15641 194: ok 15642 194: ok 15643 194: ok 15644 194: ok 15645 194: ok 15646 194: ok 15647 194: ok 15648 194: ok 15649 194: ok 15650 194: ok 15651 194: ok 15652 194: ok 15653 194: ok 15654 194: ok 15655 194: ok 15656 194: ok 15657 194: ok 15658 194: ok 15659 194: ok 15660 194: ok 15661 194: ok 15662 194: ok 15663 194: ok 15664 194: ok 15665 194: ok 15666 194: ok 15667 194: ok 15668 194: ok 15669 194: ok 15670 194: ok 15671 194: ok 15672 194: ok 15673 194: ok 15674 194: ok 15675 194: ok 15676 194: ok 15677 194: ok 15678 194: ok 15679 194: ok 15680 194: ok 15681 194: ok 15682 194: ok 15683 194: ok 15684 194: ok 15685 194: ok 15686 194: ok 15687 194: ok 15688 194: ok 15689 194: ok 15690 194: ok 15691 194: ok 15692 194: ok 15693 194: ok 15694 194: ok 15695 194: ok 15696 194: ok 15697 194: ok 15698 194: ok 15699 194: ok 15700 194: ok 15701 194: ok 15702 194: ok 15703 194: ok 15704 194: ok 15705 194: ok 15706 194: ok 15707 194: ok 15708 194: ok 15709 194: ok 15710 194: ok 15711 194: ok 15712 194: ok 15713 194: ok 15714 194: ok 15715 194: ok 15716 194: ok 15717 194: ok 15718 194: ok 15719 194: ok 15720 194: ok 15721 194: ok 15722 194: ok 15723 194: ok 15724 194: ok 15725 194: ok 15726 194: ok 15727 194: ok 15728 194: ok 15729 194: ok 15730 194: ok 15731 194: ok 15732 194: ok 15733 194: ok 15734 194: ok 15735 194: ok 15736 194: ok 15737 194: ok 15738 194: ok 15739 194: ok 15740 194: ok 15741 194: ok 15742 194: ok 15743 194: ok 15744 194: ok 15745 194: ok 15746 194: ok 15747 194: ok 15748 194: ok 15749 194: ok 15750 194: ok 15751 194: ok 15752 194: ok 15753 194: ok 15754 194: ok 15755 194: ok 15756 194: ok 15757 194: ok 15758 194: ok 15759 194: ok 15760 194: ok 15761 194: ok 15762 194: ok 15763 194: ok 15764 194: ok 15765 194: ok 15766 194: ok 15767 194: ok 15768 194: ok 15769 194: ok 15770 194: ok 15771 194: ok 15772 194: ok 15773 194: ok 15774 194: ok 15775 194: ok 15776 194: ok 15777 194: ok 15778 194: ok 15779 194: ok 15780 194: ok 15781 194: ok 15782 194: ok 15783 194: ok 15784 194: ok 15785 194: ok 15786 194: ok 15787 194: ok 15788 194: ok 15789 194: ok 15790 194: ok 15791 194: ok 15792 194: ok 15793 194: ok 15794 194: ok 15795 194: ok 15796 194: ok 15797 194: ok 15798 194: ok 15799 194: ok 15800 194: ok 15801 194: ok 15802 194: ok 15803 194: ok 15804 194: ok 15805 194: ok 15806 194: ok 15807 194: ok 15808 194: ok 15809 194: ok 15810 194: ok 15811 194: ok 15812 194: ok 15813 194: ok 15814 194: ok 15815 194: ok 15816 194: ok 15817 194: ok 15818 194: ok 15819 194: ok 15820 194: ok 15821 194: ok 15822 194: ok 15823 194: ok 15824 194: ok 15825 194: ok 15826 194: ok 15827 194: ok 15828 194: ok 15829 194: ok 15830 194: ok 15831 194: ok 15832 194: ok 15833 194: ok 15834 194: ok 15835 194: ok 15836 194: ok 15837 194: ok 15838 194: ok 15839 194: ok 15840 194: ok 15841 194: ok 15842 194: ok 15843 194: ok 15844 194: ok 15845 194: ok 15846 194: ok 15847 194: ok 15848 194: ok 15849 194: ok 15850 194: ok 15851 194: ok 15852 194: ok 15853 194: ok 15854 194: ok 15855 194: ok 15856 194: ok 15857 194: ok 15858 194: ok 15859 194: ok 15860 194: ok 15861 194: ok 15862 194: ok 15863 194: ok 15864 194: ok 15865 194: ok 15866 194: ok 15867 194: ok 15868 194: ok 15869 194: ok 15870 194: ok 15871 194: ok 15872 194: ok 15873 194: ok 15874 194: ok 15875 194: ok 15876 194: ok 15877 194: ok 15878 194: ok 15879 194: ok 15880 194: ok 15881 194: ok 15882 194: ok 15883 194: ok 15884 194: ok 15885 194: ok 15886 194: ok 15887 194: ok 15888 194: ok 15889 194: ok 15890 194: ok 15891 194: ok 15892 194: ok 15893 194: ok 15894 194: ok 15895 194: ok 15896 194: ok 15897 194: ok 15898 194: ok 15899 194: ok 15900 194: ok 15901 194: ok 15902 194: ok 15903 194: ok 15904 194: ok 15905 194: ok 15906 194: ok 15907 194: ok 15908 194: ok 15909 194: ok 15910 188: ok 1 # molecular formula 188: ok 2 # molecular weight 188: ok 3 # molecular exact mass 188: ok 4 # molecular hydrogen-added formula 188: ok 5 # molecule + hydrogens weight 188: ok 6 # molecular exact mass after hydrogen addition 188: ok 7 # molecular formula 188: ok 8 # molecular weight 188: ok 9 # molecular exact mass 188: ok 10 # molecular hydrogen-added formula 188: ok 11 # molecule + hydrogens weight 188: ok 12 # molecular exact mass after hydrogen addition 188: ok 13 # molecular formula 188: ok 14 # molecular weight 188: ok 15 # molecular exact mass 188: ok 16 # molecular hydrogen-added formula 188: ok 17 # molecule + hydrogens weight 188: ok 18 # molecular exact mass after hydrogen addition 188: ok 19 # molecular formula 188: ok 20 # molecular weight 188: ok 21 # molecular exact mass 188: ok 22 # molecular hydrogen-added formula 188: ok 23 # molecule + hydrogens weight 188: ok 24 # molecular exact mass after hydrogen addition 188: ok 25 # molecular formula 188: ok 26 # molecular weight 188: ok 27 # molecular exact mass 188: ok 28 # molecular hydrogen-added formula 188: ok 29 # molecule + hydrogens weight 188: ok 30 # molecular exact mass after hydrogen addition 188: ok 31 # molecular formula 188: ok 32 # molecular weight 188: ok 33 # molecular exact mass 188: ok 34 # molecular hydrogen-added formula 188: ok 35 # molecule + hydrogens weight 188: ok 36 # molecular exact mass after hydrogen addition 188: ok 37 # molecular formula 188: ok 38 # molecular weight 188: ok 39 # molecular exact mass 188: ok 40 # molecular hydrogen-added formula 188: ok 41 # molecule + hydrogens weight 188: ok 42 # molecular exact mass after hydrogen addition 188: ok 43 # molecular formula 188: ok 44 # molecular weight 188: ok 45 # molecular exact mass 188: ok 46 # molecular hydrogen-added formula 188: ok 47 # molecule + hydrogens weight 188: ok 48 # molecular exact mass after hydrogen addition 188: ok 49 # molecular formula 188: ok 50 # molecular weight 188: ok 51 # molecular exact mass 188: ok 52 # molecular hydrogen-added formula 188: ok 53 # molecule + hydrogens weight 188: ok 54 # molecular exact mass after hydrogen addition 188: ok 55 # molecular formula 188: ok 56 # molecular weight 188: ok 57 # molecular exact mass 188: ok 58 # molecular hydrogen-added formula 188: ok 59 # molecule + hydrogens weight 188: ok 60 # molecular exact mass after hydrogen addition 188: ok 61 # molecular formula 188: ok 62 # molecular weight 188: ok 63 # molecular exact mass 188: ok 64 # molecular hydrogen-added formula 188: ok 65 # molecule + hydrogens weight 188: ok 66 # molecular exact mass after hydrogen addition 188: ok 67 # molecular formula 188: ok 68 # molecular weight 188: ok 69 # molecular exact mass 188: ok 70 # molecular hydrogen-added formula 188: ok 71 # molecule + hydrogens weight 188: ok 72 # molecular exact mass after hydrogen addition 188: ok 73 # molecular formula 188: ok 74 # molecular weight 188: ok 75 # molecular exact mass 188: ok 76 # molecular hydrogen-added formula 188: ok 77 # molecule + hydrogens weight 188: ok 78 # molecular exact mass after hydrogen addition 188: ok 79 # molecular formula 188: ok 80 # molecular weight 188: ok 81 # molecular exact mass 188: ok 82 # molecular hydrogen-added formula 188: ok 83 # molecule + hydrogens weight 188: ok 84 # molecular exact mass after hydrogen addition 188: ok 85 # molecular formula 188: ok 86 # molecular weight 188: ok 87 # molecular exact mass 188: ok 88 # molecular hydrogen-added formula 188: ok 89 # molecule + hydrogens weight 188: ok 90 # molecular exact mass after hydrogen addition 188: ok 91 # molecular formula 188: ok 92 # molecular weight 188: ok 93 # molecular exact mass 188: ok 94 # molecular hydrogen-added formula 188: ok 95 # molecule + hydrogens weight 188: ok 96 # molecular exact mass after hydrogen 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219 # molecular exact mass 188: ok 220 # molecular hydrogen-added formula 188: ok 221 # molecule + hydrogens weight 188: ok 222 # molecular exact mass after hydrogen addition 188: ok 223 # molecular formula 188: ok 224 # molecular weight 188: ok 225 # molecular exact mass 188: ok 226 # molecular hydrogen-added formula 188: ok 227 # molecule + hydrogens weight 188: ok 228 # molecular exact mass after hydrogen addition 188: ok 229 # molecular formula 188: ok 230 # molecular weight 188: ok 231 # molecular exact mass 188: ok 232 # molecular hydrogen-added formula 188: ok 233 # molecule + hydrogens weight 188: ok 234 # molecular exact mass after hydrogen addition 188: ok 235 # molecular formula 188: ok 236 # molecular weight 188: ok 237 # molecular exact mass 188: ok 238 # molecular hydrogen-added formula 188: ok 239 # molecule + hydrogens weight 188: ok 240 # molecular exact mass after hydrogen addition 188: ok 241 # molecular formula 188: ok 242 # molecular weight 188: ok 243 # molecular 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weight 188: ok 1617 # molecular exact mass 188: ok 1618 # molecular hydrogen-added formula 188: ok 1619 # molecule + hydrogens weight 188: ok 1620 # molecular exact mass after hydrogen addition 188: ok 1621 # molecular formula 188: ok 1622 # molecular weight 188: ok 1623 # molecular exact mass 188: ok 1624 # molecular hydrogen-added formula 188: ok 1625 # molecule + hydrogens weight 188: ok 1626 # molecular exact mass after hydrogen addition 188: ok 1627 # molecular formula 188: ok 1628 # molecular weight 188: ok 1629 # molecular exact mass 188: ok 1630 # molecular hydrogen-added formula 188: ok 1631 # molecule + hydrogens weight 188: ok 1632 # molecular exact mass after hydrogen addition 188: 1..1632 195: ok 17641 195: ok 17642 195: ok 17643 195: ok 17644 195: ok 17645 195: ok 17646 195: ok 17647 195: ok 17648 195: ok 17649 195: ok 17650 195: ok 17651 195: ok 17652 195: ok 17653 195: ok 17654 195: ok 17655 195: ok 17656 195: ok 17657 195: ok 17658 195: ok 17659 195: ok 17660 195: ok 17661 195: ok 17662 195: ok 17663 195: ok 17664 195: ok 17665 195: ok 17666 195: ok 17667 195: ok 17668 195: ok 17669 195: ok 17670 195: ok 17671 195: ok 17672 195: ok 17673 195: ok 17674 195: ok 17675 195: ok 17676 195: ok 17677 195: ok 17678 195: ok 17679 195: ok 17680 195: ok 17681 195: ok 17682 195: ok 17683 195: ok 17684 195: ok 17685 195: ok 17686 195: ok 17687 195: ok 17688 195: ok 17689 195: ok 17690 195: ok 17691 195: ok 17692 195: ok 17693 195: ok 17694 195: ok 17695 195: ok 17696 195: ok 17697 195: ok 17698 195: ok 17699 195: ok 17700 195: ok 17701 195: ok 17702 195: ok 17703 195: ok 17704 195: ok 17705 195: ok 17706 195: ok 17707 195: ok 17708 195: ok 17709 195: ok 17710 195: ok 17711 195: ok 17712 195: ok 17713 195: ok 17714 195: ok 17715 195: ok 17716 195: ok 17717 195: ok 17718 195: ok 17719 195: ok 17720 195: ok 17721 195: ok 17722 195: ok 17723 195: ok 17724 195: ok 17725 195: ok 17726 195: ok 17727 195: ok 17728 195: ok 17729 195: ok 17730 195: ok 17731 195: ok 17732 195: ok 17733 195: ok 17734 195: ok 17735 195: ok 17736 195: ok 17737 195: ok 17738 195: ok 17739 195: ok 17740 195: ok 17741 195: ok 17742 195: ok 17743 195: ok 17744 195: ok 17745 195: ok 17746 195: ok 17747 195: ok 17748 195: ok 17749 195: ok 17750 195: ok 17751 195: ok 17752 195: ok 17753 195: ok 17754 195: ok 17755 195: ok 17756 195: ok 17757 195: ok 17758 195: ok 17759 195: ok 17760 195: ok 17761 195: ok 17762 195: ok 17763 195: ok 17764 195: ok 17765 195: ok 17766 195: ok 17767 195: ok 17768 195: ok 17769 195: ok 17770 195: ok 17771 195: ok 17772 195: ok 17773 195: ok 17774 195: ok 17775 195: ok 17776 195: ok 17777 195: ok 17778 195: ok 17779 195: ok 17780 195: ok 17781 195: ok 17782 195: ok 17783 195: ok 17784 195: ok 17785 195: ok 17786 195: ok 17787 195: ok 17788 195: ok 17789 195: ok 17790 195: ok 17791 195: ok 17792 195: ok 17793 195: ok 17794 195: ok 17795 195: ok 17796 195: ok 17797 195: ok 17798 195: ok 17799 195: ok 17800 195: ok 17801 195: ok 17802 195: ok 17803 195: ok 17804 195: ok 17805 195: ok 17806 195: ok 17807 195: ok 17808 195: ok 17809 195: ok 17810 195: ok 17811 195: ok 17812 195: ok 17813 195: ok 17814 195: ok 17815 195: ok 17816 195: ok 17817 195: ok 17818 195: ok 17819 195: ok 17820 195: ok 17821 195: ok 17822 195: ok 17823 195: ok 17824 195: ok 17825 195: ok 17826 195: ok 17827 195: ok 17828 195: ok 17829 195: ok 17830 195: ok 17831 195: ok 17832 195: ok 17833 195: ok 17834 195: ok 17835 195: ok 17836 195: ok 17837 195: ok 17838 195: ok 17839 195: ok 17840 195: ok 17841 195: ok 17842 195: ok 17843 195: ok 17844 195: ok 17845 195: ok 17846 195: ok 17847 195: ok 17848 195: ok 17849 195: ok 17850 195: ok 17851 195: ok 17852 195: ok 17853 195: ok 17854 195: ok 17855 195: ok 17856 195: ok 17857 195: ok 17858 195: ok 17859 195: ok 17860 195: ok 17861 195: ok 17862 195: ok 17863 195: ok 17864 195: ok 17865 195: ok 17866 195: ok 17867 195: ok 17868 195: ok 17869 195: ok 17870 195: ok 17871 195: ok 17872 195: ok 17873 195: ok 17874 195: ok 17875 195: ok 17876 195: ok 17877 195: ok 17878 195: ok 17879 195: ok 17880 195: ok 17881 195: ok 17882 195: ok 17883 195: ok 17884 195: ok 17885 195: ok 17886 195: ok 17887 195: ok 17888 195: ok 17889 195: ok 17890 195: ok 17891 195: ok 17892 195: ok 17893 195: ok 17894 195: ok 17895 195: ok 17896 195: ok 17897 195: ok 17898 195: ok 17899 195: ok 17900 195: ok 17901 195: ok 17902 195: ok 17903 195: ok 17904 195: ok 17905 195: ok 17906 195: ok 17907 195: ok 17908 195: ok 17909 195: ok 17910 195: ok 17911 195: ok 17912 195: ok 17913 195: ok 17914 195: ok 17915 195: ok 17916 195: ok 17917 195: ok 17918 195: ok 17919 195: ok 17920 195: ok 17921 195: ok 17922 195: ok 17923 195: ok 17924 195: ok 17925 195: ok 17926 195: ok 17927 195: ok 17928 195: ok 17929 195: ok 17930 195: ok 17931 195: ok 17932 195: ok 17933 195: ok 17934 195: ok 17935 195: ok 17936 195: ok 17937 195: ok 17938 195: ok 17939 195: ok 17940 195: ok 17941 195: ok 17942 195: ok 17943 195: ok 17944 195: ok 17945 195: ok 17946 195: ok 17947 195: ok 17948 195: ok 17949 195: ok 17950 195: ok 17951 195: ok 17952 195: ok 17953 195: ok 17954 195: ok 17955 195: ok 17956 195: ok 17957 195: ok 17958 195: ok 17959 195: ok 17960 195: ok 17961 195: ok 17962 195: ok 17963 195: ok 17964 195: ok 17965 195: ok 17966 195: ok 17967 195: ok 17968 195: ok 17969 195: ok 17970 195: ok 17971 195: ok 17972 195: ok 17973 195: ok 17974 195: ok 17975 195: ok 17976 195: ok 17977 195: ok 17978 195: ok 17979 195: ok 17980 195: ok 17981 195: ok 17982 195: ok 17983 195: ok 17984 195: ok 17985 195: ok 17986 195: ok 17987 195: ok 17988 195: ok 17989 195: ok 17990 195: ok 17991 195: ok 17992 195: ok 17993 195: ok 17994 195: ok 17995 195: ok 17996 195: ok 17997 195: ok 17998 195: ok 17999 195: ok 18000 195: ok 18001 195: ok 18002 195: ok 18003 195: ok 18004 195: ok 18005 195: ok 18006 195: ok 18007 195: ok 18008 195: ok 18009 195: ok 18010 195: ok 18011 195: ok 18012 195: ok 18013 195: ok 18014 195: ok 18015 195: ok 18016 195: ok 18017 195: ok 18018 195: ok 18019 195: ok 18020 195: ok 18021 195: ok 18022 195: ok 18023 195: ok 18024 195: ok 18025 195: ok 18026 195: ok 18027 195: ok 18028 195: ok 18029 195: ok 18030 195: ok 18031 195: ok 18032 195: ok 18033 195: ok 18034 195: ok 18035 195: ok 18036 195: ok 18037 195: ok 18038 195: ok 18039 195: ok 18040 195: ok 18041 195: ok 18042 195: ok 18043 195: ok 18044 195: ok 18045 195: ok 18046 195: ok 18047 195: ok 18048 195: ok 18049 195: ok 18050 195: ok 18051 195: ok 18052 195: ok 18053 195: ok 18054 195: ok 18055 195: ok 18056 195: ok 18057 195: ok 18058 195: ok 18059 195: ok 18060 195: ok 18061 195: ok 18062 195: ok 18063 195: ok 18064 195: ok 18065 195: ok 18066 195: ok 18067 195: ok 18068 195: ok 18069 195: ok 18070 195: ok 18071 195: ok 18072 195: ok 18073 195: ok 18074 195: ok 18075 195: ok 18076 195: ok 18077 195: ok 18078 195: ok 18079 195: ok 18080 195: ok 18081 195: ok 18082 195: ok 18083 195: ok 18084 195: ok 18085 195: ok 18086 195: ok 18087 195: ok 18088 195: ok 18089 195: ok 18090 195: ok 18091 195: ok 18092 195: ok 18093 195: ok 18094 195: ok 18095 195: ok 18096 195: ok 18097 195: ok 18098 195: ok 18099 195: ok 18100 195: ok 18101 195: ok 18102 195: ok 18103 195: ok 18104 195: ok 18105 195: ok 18106 195: ok 18107 195: ok 18108 195: ok 18109 195: ok 18110 195: ok 18111 195: ok 18112 195: ok 18113 195: ok 18114 195: ok 18115 195: ok 18116 195: ok 18117 195: ok 18118 195: ok 18119 195: ok 18120 195: ok 18121 195: ok 18122 195: ok 18123 195: ok 18124 195: ok 18125 195: ok 18126 195: ok 18127 195: ok 18128 195: ok 18129 195: ok 18130 195: ok 18131 195: ok 18132 195: ok 18133 195: ok 18134 195: ok 18135 195: ok 18136 195: ok 18137 195: ok 18138 195: ok 18139 195: ok 18140 195: ok 18141 195: ok 18142 195: ok 18143 195: ok 18144 195: ok 18145 195: ok 18146 195: ok 18147 195: ok 18148 195: ok 18149 195: ok 18150 195: ok 18151 195: ok 18152 195: ok 18153 195: ok 18154 195: ok 18155 195: ok 18156 195: ok 18157 195: ok 18158 195: ok 18159 195: ok 18160 195: ok 18161 195: ok 18162 195: ok 18163 195: ok 18164 195: ok 18165 195: ok 18166 195: ok 18167 195: ok 18168 195: ok 18169 195: ok 18170 195: ok 18171 195: ok 18172 195: ok 18173 195: ok 18174 195: ok 18175 195: ok 18176 195: ok 18177 195: ok 18178 195: ok 18179 195: ok 18180 195: ok 18181 195: ok 18182 195: ok 18183 195: ok 18184 195: ok 18185 195: ok 18186 195: ok 18187 195: ok 18188 195: ok 18189 195: ok 18190 195: ok 18191 195: ok 18192 195: ok 18193 195: ok 18194 195: ok 18195 195: ok 18196 195: ok 18197 195: ok 18198 195: ok 18199 195: ok 18200 195: ok 18201 195: ok 18202 195: ok 18203 195: ok 18204 195: ok 18205 195: ok 18206 195: ok 18207 195: ok 18208 195: ok 18209 195: ok 18210 195: ok 18211 195: ok 18212 195: ok 18213 195: ok 18214 195: ok 18215 195: ok 18216 195: ok 18217 195: ok 18218 195: ok 18219 195: ok 18220 195: ok 18221 195: ok 18222 195: ok 18223 195: ok 18224 195: ok 18225 195: ok 18226 195: ok 18227 195: ok 18228 195: ok 18229 195: ok 18230 195: ok 18231 195: ok 18232 195: ok 18233 195: ok 18234 195: ok 18235 195: ok 18236 195: ok 18237 195: ok 18238 195: ok 18239 195: ok 18240 195: ok 18241 195: ok 18242 195: ok 18243 195: ok 18244 195: ok 18245 195: ok 18246 195: ok 18247 195: ok 18248 195: ok 18249 195: ok 18250 195: ok 18251 195: ok 18252 195: ok 18253 195: ok 18254 195: ok 18255 195: ok 18256 195: ok 18257 195: ok 18258 195: ok 18259 195: ok 18260 195: ok 18261 195: ok 18262 195: ok 18263 195: ok 18264 195: ok 18265 195: ok 18266 195: ok 18267 195: ok 18268 195: ok 18269 195: ok 18270 195: ok 18271 195: ok 18272 195: ok 18273 195: ok 18274 195: ok 18275 195: ok 18276 195: ok 18277 195: ok 18278 195: ok 18279 195: ok 18280 195: ok 18281 195: ok 18282 195: ok 18283 195: ok 18284 195: ok 18285 195: ok 18286 195: ok 18287 195: ok 18288 195: ok 18289 195: ok 18290 195: ok 18291 195: ok 18292 195: ok 18293 195: ok 18294 195: ok 18295 195: ok 18296 195: ok 18297 195: ok 18298 195: ok 18299 195: ok 18300 195: ok 18301 195: ok 18302 195: ok 18303 195: ok 18304 195: ok 18305 195: ok 18306 195: ok 18307 195: ok 18308 195: ok 18309 195: ok 18310 195: ok 18311 195: ok 18312 195: ok 18313 195: ok 18314 195: ok 18315 195: ok 18316 195: ok 18317 195: ok 18318 195: ok 18319 195: ok 18320 195: ok 18321 195: ok 18322 195: ok 18323 195: ok 18324 195: ok 18325 195: ok 18326 195: ok 18327 195: ok 18328 195: ok 18329 195: ok 18330 195: ok 18331 195: ok 18332 195: ok 18333 195: ok 18334 195: ok 18335 195: ok 18336 195: ok 18337 195: ok 18338 195: ok 18339 195: ok 18340 195: ok 18341 195: ok 18342 195: ok 18343 195: ok 18344 195: ok 18345 195: ok 18346 195: ok 18347 195: ok 18348 195: ok 18349 195: ok 18350 195: ok 18351 195: ok 18352 195: ok 18353 195: ok 18354 195: ok 18355 195: ok 18356 195: ok 18357 195: ok 18358 195: ok 18359 195: ok 18360 195: ok 18361 195: ok 18362 195: ok 18363 195: ok 18364 195: ok 18365 195: ok 18366 195: ok 18367 195: ok 18368 195: ok 18369 195: ok 18370 195: ok 18371 195: ok 18372 195: ok 18373 195: ok 18374 195: ok 18375 195: ok 18376 195: ok 18377 195: ok 18378 195: ok 18379 195: ok 18380 195: ok 18381 195: ok 18382 195: ok 18383 195: ok 18384 195: ok 18385 195: ok 18386 195: ok 18387 195: ok 18388 195: ok 18389 195: ok 18390 195: ok 18391 195: ok 18392 195: ok 18393 195: ok 18394 195: ok 18395 195: ok 18396 195: ok 18397 195: ok 18398 195: ok 18399 195: ok 18400 195: ok 18401 195: ok 18402 195: ok 18403 195: ok 18404 195: ok 18405 195: ok 18406 195: ok 18407 195: ok 18408 195: ok 18409 195: ok 18410 195: ok 18411 195: ok 18412 195: ok 18413 195: ok 18414 195: ok 18415 195: ok 18416 195: ok 18417 195: ok 18418 195: ok 18419 195: ok 18420 195: ok 18421 195: ok 18422 195: ok 18423 195: ok 18424 195: ok 18425 195: ok 18426 195: ok 18427 195: ok 18428 195: ok 18429 195: ok 18430 195: ok 18431 195: ok 18432 195: ok 18433 195: ok 18434 195: ok 18435 195: ok 18436 195: ok 18437 195: ok 18438 195: ok 18439 195: ok 18440 195: ok 18441 195: ok 18442 195: ok 18443 195: ok 18444 195: ok 18445 195: ok 18446 195: ok 18447 195: ok 18448 195: ok 18449 195: ok 18450 195: ok 18451 195: ok 18452 195: ok 18453 195: ok 18454 195: ok 18455 195: ok 18456 195: ok 18457 195: ok 18458 195: ok 18459 195: ok 18460 195: ok 18461 195: ok 18462 195: ok 18463 195: ok 18464 195: ok 18465 195: ok 18466 195: ok 18467 195: ok 18468 195: ok 18469 195: ok 18470 195: ok 18471 195: ok 18472 195: ok 18473 195: ok 18474 195: ok 18475 195: ok 18476 195: ok 18477 195: ok 18478 195: ok 18479 195: ok 18480 195: ok 18481 195: ok 18482 195: ok 18483 195: ok 18484 195: ok 18485 195: ok 18486 195: ok 18487 195: ok 18488 195: ok 18489 195: ok 18490 195: ok 18491 195: ok 18492 195: ok 18493 195: ok 18494 195: ok 18495 195: ok 18496 195: ok 18497 195: ok 18498 195: ok 18499 195: ok 18500 195: ok 18501 195: ok 18502 195: ok 18503 195: ok 18504 195: ok 18505 195: ok 18506 195: ok 18507 195: ok 18508 195: ok 18509 195: ok 18510 195: ok 18511 195: ok 18512 195: ok 18513 195: ok 18514 195: ok 18515 195: ok 18516 195: ok 18517 195: ok 18518 195: ok 18519 195: ok 18520 195: ok 18521 195: ok 18522 195: ok 18523 195: ok 18524 195: ok 18525 195: ok 18526 195: ok 18527 195: ok 18528 195: ok 18529 195: ok 18530 195: ok 18531 195: ok 18532 195: ok 18533 195: ok 18534 195: ok 18535 195: ok 18536 195: ok 18537 195: ok 18538 195: ok 18539 195: ok 18540 195: ok 18541 195: ok 18542 195: ok 18543 195: ok 18544 195: ok 18545 195: ok 18546 195: ok 18547 195: ok 18548 195: ok 18549 195: ok 18550 195: ok 18551 195: ok 18552 195: ok 18553 195: ok 18554 195: ok 18555 195: ok 18556 195: ok 18557 195: ok 18558 195: ok 18559 195: ok 18560 195: ok 18561 195: ok 18562 195: ok 18563 195: ok 18564 195: ok 18565 195: ok 18566 195: ok 18567 195: ok 18568 195: ok 18569 195: ok 18570 195: ok 18571 195: ok 18572 195: ok 18573 195: ok 18574 195: ok 18575 195: ok 18576 195: ok 18577 195: ok 18578 195: ok 18579 195: ok 18580 195: ok 18581 195: ok 18582 195: ok 18583 195: ok 18584 195: ok 18585 195: ok 18586 195: ok 18587 195: ok 18588 195: ok 18589 195: ok 18590 195: ok 18591 195: ok 18592 195: ok 18593 195: ok 18594 195: ok 18595 195: ok 18596 195: ok 18597 195: ok 18598 195: ok 18599 195: ok 18600 195: ok 18601 195: ok 18602 195: ok 18603 195: ok 18604 195: ok 18605 195: ok 18606 195: ok 18607 195: ok 18608 195: ok 18609 195: ok 18610 195: ok 18611 195: ok 18612 195: ok 18613 195: ok 18614 195: ok 18615 195: ok 18616 195: ok 18617 195: ok 18618 195: ok 18619 195: ok 18620 195: ok 18621 195: ok 18622 195: ok 18623 195: ok 18624 195: ok 18625 195: ok 18626 195: ok 18627 195: ok 18628 195: ok 18629 195: ok 18630 195: ok 18631 195: ok 18632 195: ok 18633 195: ok 18634 195: ok 18635 195: ok 18636 195: ok 18637 195: ok 18638 195: ok 18639 195: ok 18640 195: ok 18641 195: ok 18642 195: ok 18643 195: ok 18644 195: ok 18645 195: ok 18646 195: ok 18647 195: ok 18648 195: ok 18649 195: ok 18650 195: ok 18651 195: ok 18652 195: ok 18653 195: ok 18654 195: ok 18655 195: ok 18656 195: ok 18657 195: ok 18658 195: ok 18659 195: ok 18660 195: ok 18661 195: ok 18662 195: ok 18663 195: ok 18664 195: ok 18665 195: ok 18666 195: ok 18667 195: ok 18668 195: ok 18669 195: ok 18670 195: ok 18671 195: ok 18672 195: ok 18673 195: ok 18674 195: ok 18675 195: ok 18676 195: ok 18677 195: ok 18678 195: ok 18679 195: ok 18680 195: ok 18681 195: ok 18682 195: ok 18683 195: ok 18684 195: ok 18685 195: ok 18686 195: ok 18687 195: ok 18688 195: ok 18689 195: ok 18690 195: ok 18691 195: ok 18692 195: ok 18693 195: ok 18694 195: ok 18695 195: ok 18696 195: ok 18697 195: ok 18698 195: ok 18699 195: ok 18700 195: ok 18701 195: ok 18702 195: ok 18703 195: ok 18704 195: ok 18705 195: ok 18706 195: ok 18707 195: ok 18708 195: ok 18709 195: ok 18710 195: ok 18711 195: ok 18712 195: ok 18713 195: ok 18714 195: ok 18715 195: ok 18716 195: ok 18717 195: ok 18718 195: ok 18719 195: ok 18720 195: ok 18721 195: ok 18722 195: ok 18723 195: ok 18724 195: ok 18725 195: ok 18726 195: ok 18727 195: ok 18728 195: ok 18729 195: ok 18730 195: ok 18731 195: ok 18732 195: ok 18733 195: ok 18734 195: ok 18735 195: ok 18736 195: ok 18737 195: ok 18738 195: ok 18739 195: ok 18740 195: ok 18741 195: ok 18742 195: ok 18743 195: ok 18744 195: ok 18745 195: ok 18746 195: ok 18747 195: ok 18748 195: ok 18749 195: ok 18750 195: ok 18751 195: ok 18752 195: ok 18753 195: ok 18754 195: ok 18755 195: ok 18756 195: ok 18757 195: ok 18758 195: ok 18759 195: ok 18760 195: ok 18761 195: ok 18762 195: ok 18763 195: ok 18764 195: ok 18765 195: ok 18766 195: ok 18767 195: ok 18768 195: ok 18769 195: ok 18770 195: ok 18771 195: ok 18772 195: ok 18773 195: ok 18774 195: ok 18775 195: ok 18776 195: ok 18777 195: ok 18778 195: ok 18779 195: ok 18780 195: ok 18781 195: ok 18782 195: ok 18783 195: ok 18784 195: ok 18785 195: ok 18786 195: ok 18787 195: ok 18788 195: ok 18789 195: ok 18790 195: ok 18791 195: ok 18792 195: ok 18793 195: ok 18794 195: ok 18795 195: ok 18796 195: ok 18797 195: ok 18798 195: ok 18799 195: ok 18800 195: ok 18801 195: ok 18802 195: ok 18803 195: ok 18804 195: ok 18805 195: ok 18806 195: ok 18807 195: ok 18808 195: ok 18809 195: ok 18810 195: ok 18811 195: ok 18812 195: ok 18813 195: ok 18814 195: ok 18815 195: ok 18816 195: ok 18817 195: ok 18818 195: ok 18819 195: ok 18820 195: ok 18821 195: ok 18822 195: ok 18823 195: ok 18824 195: ok 18825 195: ok 18826 195: ok 18827 195: ok 18828 195: ok 18829 195: ok 18830 195: ok 18831 195: ok 18832 195: ok 18833 195: ok 18834 195: ok 18835 195: ok 18836 195: ok 18837 195: ok 18838 195: ok 18839 195: ok 18840 195: ok 18841 195: ok 18842 195: ok 18843 195: ok 18844 195: ok 18845 195: ok 18846 195: ok 18847 195: ok 18848 195: ok 18849 195: ok 18850 195: ok 18851 195: ok 18852 195: ok 18853 195: ok 18854 195: ok 18855 195: ok 18856 195: ok 18857 195: ok 18858 195: ok 18859 195: ok 18860 195: ok 18861 195: ok 18862 195: ok 18863 195: ok 18864 195: ok 18865 195: ok 18866 195: ok 18867 195: ok 18868 195: ok 18869 195: ok 18870 195: ok 18871 195: ok 18872 195: ok 18873 195: ok 18874 195: ok 18875 195: ok 18876 195: ok 18877 195: ok 18878 195: ok 18879 195: ok 18880 195: ok 18881 195: ok 18882 195: ok 18883 195: ok 18884 195: ok 18885 195: ok 18886 195: ok 18887 195: ok 18888 195: ok 18889 195: ok 18890 195: ok 18891 195: ok 18892 195: ok 18893 195: ok 18894 195: ok 18895 195: ok 18896 195: ok 18897 195: ok 18898 195: ok 18899 195: ok 18900 195: ok 18901 195: ok 18902 195: ok 18903 195: ok 18904 195: ok 18905 195: ok 18906 195: ok 18907 195: ok 18908 195: ok 18909 195: ok 18910 195: ok 18911 195: ok 18912 195: ok 18913 195: ok 18914 195: ok 18915 195: ok 18916 195: ok 18917 195: ok 18918 195: ok 18919 195: ok 18920 195: ok 18921 195: ok 18922 195: ok 18923 195: ok 18924 195: ok 18925 195: ok 18926 195: ok 18927 195: ok 18928 195: ok 18929 195: ok 18930 195: ok 18931 195: ok 18932 195: ok 18933 195: ok 18934 195: ok 18935 195: ok 18936 195: ok 18937 195: ok 18938 195: ok 18939 195: ok 18940 195: ok 18941 195: ok 18942 195: ok 18943 195: ok 18944 195: ok 18945 195: ok 18946 195: ok 18947 195: ok 18948 195: ok 18949 195: ok 18950 195: ok 18951 195: ok 18952 195: ok 18953 195: ok 18954 195: ok 18955 195: ok 18956 195: ok 18957 195: ok 18958 195: ok 18959 195: ok 18960 195: ok 18961 195: ok 18962 195: ok 18963 195: ok 18964 195: ok 18965 195: ok 18966 195: ok 18967 195: ok 18968 195: ok 18969 195: ok 18970 195: ok 18971 195: ok 18972 195: ok 18973 195: ok 18974 195: ok 18975 195: ok 18976 195: ok 18977 195: ok 18978 195: ok 18979 195: ok 18980 195: ok 18981 195: ok 18982 195: ok 18983 195: ok 18984 195: ok 18985 195: ok 18986 195: ok 18987 195: ok 18988 195: ok 18989 195: ok 18990 195: ok 18991 195: ok 18992 195: ok 18993 195: ok 18994 195: ok 18995 195: ok 18996 195: ok 18997 195: ok 18998 195: ok 18999 195: ok 19000 195: ok 19001 195: ok 19002 195: ok 19003 195: ok 19004 195: ok 19005 195: ok 19006 195: ok 19007 195: ok 19008 195: ok 19009 195: ok 19010 195: ok 19011 195: ok 19012 195: ok 19013 195: ok 19014 195: ok 19015 195: ok 19016 195: ok 19017 195: ok 19018 195: ok 19019 195: ok 19020 195: ok 19021 195: ok 19022 195: ok 19023 195: ok 19024 195: ok 19025 195: ok 19026 195: ok 19027 195: ok 19028 195: ok 19029 195: ok 19030 195: ok 19031 195: ok 19032 195: ok 19033 195: ok 19034 195: ok 19035 195: ok 19036 195: ok 19037 195: ok 19038 195: ok 19039 195: ok 19040 195: ok 19041 195: ok 19042 195: ok 19043 195: ok 19044 195: ok 19045 195: ok 19046 195: ok 19047 195: ok 19048 195: ok 19049 195: ok 19050 195: ok 19051 195: ok 19052 195: ok 19053 195: ok 19054 195: ok 19055 195: ok 19056 195: ok 19057 195: ok 19058 195: ok 19059 195: ok 19060 195: ok 19061 195: ok 19062 195: ok 19063 195: ok 19064 195: ok 19065 195: ok 19066 195: ok 19067 195: ok 19068 195: ok 19069 195: ok 19070 195: ok 19071 195: ok 19072 195: ok 19073 195: ok 19074 195: ok 19075 195: ok 19076 195: ok 19077 195: ok 19078 195: ok 19079 195: ok 19080 195: ok 19081 195: ok 19082 195: ok 19083 195: ok 19084 195: ok 19085 195: ok 19086 195: ok 19087 195: ok 19088 195: ok 19089 195: ok 19090 195: ok 19091 195: ok 19092 195: ok 19093 195: ok 19094 195: ok 19095 195: ok 19096 195: ok 19097 195: ok 19098 195: ok 19099 195: ok 19100 195: ok 19101 195: ok 19102 195: ok 19103 195: ok 19104 195: ok 19105 195: ok 19106 195: ok 19107 195: ok 19108 195: ok 19109 195: ok 19110 195: ok 19111 195: ok 19112 195: ok 19113 195: ok 19114 195: ok 19115 195: ok 19116 195: ok 19117 195: ok 19118 195: ok 19119 195: ok 19120 195: ok 19121 195: ok 19122 195: ok 19123 195: ok 19124 195: ok 19125 195: ok 19126 195: ok 19127 195: ok 19128 195: ok 19129 195: ok 19130 195: ok 19131 195: ok 19132 195: ok 19133 195: ok 19134 195: ok 19135 195: ok 19136 195: ok 19137 195: ok 19138 195: ok 19139 195: ok 19140 195: ok 19141 195: ok 19142 195: ok 19143 195: ok 19144 195: ok 19145 195: ok 19146 195: ok 19147 195: ok 19148 195: ok 19149 195: ok 19150 195: ok 19151 195: ok 19152 195: ok 19153 195: ok 19154 195: ok 19155 195: ok 19156 195: ok 19157 195: ok 19158 195: ok 19159 195: ok 19160 195: ok 19161 195: ok 19162 195: ok 19163 195: ok 19164 195: ok 19165 195: ok 19166 195: ok 19167 195: ok 19168 195: ok 19169 195: ok 19170 195: ok 19171 195: ok 19172 195: ok 19173 195: ok 19174 195: ok 19175 195: ok 19176 195: ok 19177 195: ok 19178 195: ok 19179 195: ok 19180 195: ok 19181 195: ok 19182 195: ok 19183 195: ok 19184 195: ok 19185 195: ok 19186 195: ok 19187 195: ok 19188 195: ok 19189 195: ok 19190 195: ok 19191 195: ok 19192 195: ok 19193 195: ok 19194 195: ok 19195 195: ok 19196 195: ok 19197 195: ok 19198 195: ok 19199 195: ok 19200 195: ok 19201 195: ok 19202 195: ok 19203 195: ok 19204 195: ok 19205 195: ok 19206 195: ok 19207 195: ok 19208 195: ok 19209 195: ok 19210 195: ok 19211 195: ok 19212 195: ok 19213 195: ok 19214 195: ok 19215 195: ok 19216 195: ok 19217 195: ok 19218 195: ok 19219 195: ok 19220 195: ok 19221 195: ok 19222 195: ok 19223 195: ok 19224 195: ok 19225 195: ok 19226 195: ok 19227 195: ok 19228 195: ok 19229 195: ok 19230 195: ok 19231 195: ok 19232 195: ok 19233 195: ok 19234 195: ok 19235 195: ok 19236 195: ok 19237 195: ok 19238 195: ok 19239 195: ok 19240 195: ok 19241 195: ok 19242 195: ok 19243 195: ok 19244 195: ok 19245 195: ok 19246 195: ok 19247 195: ok 19248 195: ok 19249 195: ok 19250 195: ok 19251 195: ok 19252 195: ok 19253 195: ok 19254 195: ok 19255 195: ok 19256 195: ok 19257 195: ok 19258 195: ok 19259 195: ok 19260 195: ok 19261 195: ok 19262 195: ok 19263 195: ok 19264 195: ok 19265 195: ok 19266 195: ok 19267 195: ok 19268 195: ok 19269 195: ok 19270 195: ok 19271 195: ok 19272 195: ok 19273 195: ok 19274 195: ok 19275 195: ok 19276 195: ok 19277 195: ok 19278 195: ok 19279 195: ok 19280 195: ok 19281 195: ok 19282 195: ok 19283 195: ok 19284 195: ok 19285 195: ok 19286 195: ok 19287 195: ok 19288 195: ok 19289 195: ok 19290 195: ok 19291 195: ok 19292 195: ok 19293 195: ok 19294 195: ok 19295 195: ok 19296 195: ok 19297 195: ok 19298 195: ok 19299 195: ok 19300 195: ok 19301 195: ok 19302 195: ok 19303 195: ok 19304 195: ok 19305 195: ok 19306 195: ok 19307 195: ok 19308 195: ok 19309 195: ok 19310 195: ok 19311 195: ok 19312 195: ok 19313 195: ok 19314 195: ok 19315 195: ok 19316 195: ok 19317 195: ok 19318 195: ok 19319 195: ok 19320 195: ok 19321 195: ok 19322 195: ok 19323 195: ok 19324 195: ok 19325 195: ok 19326 195: ok 19327 195: ok 19328 195: ok 19329 195: ok 19330 195: ok 19331 195: ok 19332 195: ok 19333 195: ok 19334 195: ok 19335 195: ok 19336 195: ok 19337 195: ok 19338 195: ok 19339 195: ok 19340 195: ok 19341 195: ok 19342 195: ok 19343 195: ok 19344 195: ok 19345 195: ok 19346 195: ok 19347 195: ok 19348 195: ok 19349 195: ok 19350 195: ok 19351 195: ok 19352 195: ok 19353 195: ok 19354 195: ok 19355 195: ok 19356 195: ok 19357 195: ok 19358 195: ok 19359 195: ok 19360 195: ok 19361 195: ok 19362 195: ok 19363 195: ok 19364 195: ok 19365 195: ok 19366 195: ok 19367 195: ok 19368 195: ok 19369 195: ok 19370 195: ok 19371 195: ok 19372 195: ok 19373 195: ok 19374 195: ok 19375 195: ok 19376 195: ok 19377 195: ok 19378 195: ok 19379 195: ok 19380 195: ok 19381 195: ok 19382 195: ok 19383 195: ok 19384 195: ok 19385 195: ok 19386 195: ok 19387 195: ok 19388 195: ok 19389 195: ok 19390 195: ok 19391 195: ok 19392 195: ok 19393 195: ok 19394 195: ok 19395 195: ok 19396 195: ok 19397 195: ok 19398 195: ok 19399 195: ok 19400 195: ok 19401 195: ok 19402 195: ok 19403 195: ok 19404 195: ok 19405 195: ok 19406 195: ok 19407 195: ok 19408 195: ok 19409 195: ok 19410 195: ok 19411 195: ok 19412 195: ok 19413 195: ok 19414 195: ok 19415 195: ok 19416 195: ok 19417 195: ok 19418 195: ok 19419 195: ok 19420 195: ok 19421 195: ok 19422 195: ok 19423 195: ok 19424 195: ok 19425 195: ok 19426 195: ok 19427 195: ok 19428 195: ok 19429 195: ok 19430 195: ok 19431 195: ok 19432 195: ok 19433 195: ok 19434 195: ok 19435 195: ok 19436 195: ok 19437 195: ok 19438 195: ok 19439 195: ok 19440 195: ok 19441 195: ok 19442 195: ok 19443 195: ok 19444 195: ok 19445 195: ok 19446 195: ok 19447 195: ok 19448 195: ok 19449 195: ok 19450 195: ok 19451 195: ok 19452 195: ok 19453 195: ok 19454 195: ok 19455 195: ok 19456 195: ok 19457 195: ok 19458 195: ok 19459 195: ok 19460 195: ok 19461 195: ok 19462 195: ok 19463 195: ok 19464 195: ok 19465 195: ok 19466 195: ok 19467 195: ok 19468 195: ok 19469 195: ok 19470 195: ok 19471 195: ok 19472 195: ok 19473 195: ok 19474 195: ok 19475 195: ok 19476 195: ok 19477 195: ok 19478 195: ok 19479 195: ok 19480 195: ok 19481 195: ok 19482 195: ok 19483 195: ok 19484 195: ok 19485 195: ok 19486 195: ok 19487 195: ok 19488 195: ok 19489 195: ok 19490 195: ok 19491 195: ok 19492 195: ok 19493 195: ok 19494 195: ok 19495 195: ok 19496 195: ok 19497 195: ok 19498 195: ok 19499 195: ok 19500 195: ok 19501 195: ok 19502 195: ok 19503 195: ok 19504 195: ok 19505 195: ok 19506 195: ok 19507 195: ok 19508 195: ok 19509 195: ok 19510 195: ok 19511 195: ok 19512 195: ok 19513 195: ok 19514 195: ok 19515 195: ok 19516 195: ok 19517 195: ok 19518 195: ok 19519 195: ok 19520 195: ok 19521 195: ok 19522 195: ok 19523 195: ok 19524 195: ok 19525 195: ok 19526 195: ok 19527 195: ok 19528 195: ok 19529 195: ok 19530 195: ok 19531 195: ok 19532 195: ok 19533 195: ok 19534 195: ok 19535 195: ok 19536 195: ok 19537 195: ok 19538 195: ok 19539 195: ok 19540 195: ok 19541 195: ok 19542 195: ok 19543 195: ok 19544 195: ok 19545 195: ok 19546 195: ok 19547 195: ok 19548 195: ok 19549 195: ok 19550 195: ok 19551 195: ok 19552 195: ok 19553 195: ok 19554 195: ok 19555 195: ok 19556 195: ok 19557 195: ok 19558 195: ok 19559 195: ok 19560 195: ok 19561 195: ok 19562 195: ok 19563 195: ok 19564 195: ok 19565 195: ok 19566 195: ok 19567 195: ok 19568 195: ok 19569 195: ok 19570 195: ok 19571 195: ok 19572 195: ok 19573 195: ok 19574 195: ok 19575 195: ok 19576 195: ok 19577 195: ok 19578 195: ok 19579 195: ok 19580 195: ok 19581 195: ok 19582 195: ok 19583 195: ok 19584 195: ok 19585 195: ok 19586 195: ok 19587 195: ok 19588 195: ok 19589 195: ok 19590 195: ok 19591 195: ok 19592 195: ok 19593 195: ok 19594 195: ok 19595 195: ok 19596 195: ok 19597 195: ok 19598 195: ok 19599 195: ok 19600 195: ok 19601 195: ok 19602 195: ok 19603 195: ok 19604 195: ok 19605 195: ok 19606 195: ok 19607 195: ok 19608 195: ok 19609 195: ok 19610 195: ok 19611 195: ok 19612 195: ok 19613 195: ok 19614 195: ok 19615 195: ok 19616 195: ok 19617 195: ok 19618 195: ok 19619 195: ok 19620 195: ok 19621 195: ok 19622 195: ok 19623 195: ok 19624 195: ok 19625 195: ok 19626 195: ok 19627 195: ok 19628 195: ok 19629 195: ok 19630 195: ok 19631 195: ok 19632 195: ok 19633 195: ok 19634 195: ok 19635 195: ok 19636 195: ok 19637 195: ok 19638 195: ok 19639 195: ok 19640 195: ok 19641 195: ok 19642 195: ok 19643 195: ok 19644 195: ok 19645 195: ok 19646 195: ok 19647 195: ok 19648 195: ok 19649 195: ok 19650 195: ok 19651 195: ok 19652 195: ok 19653 195: ok 19654 195: ok 19655 195: ok 19656 195: ok 19657 195: ok 19658 195: ok 19659 195: ok 19660 195: ok 19661 195: ok 19662 195: ok 19663 195: ok 19664 195: ok 19665 195: ok 19666 195: ok 19667 195: ok 19668 195: ok 19669 195: ok 19670 195: ok 19671 195: ok 19672 195: ok 19673 195: ok 19674 195: ok 19675 195: ok 19676 195: ok 19677 195: ok 19678 195: ok 19679 195: ok 19680 195: ok 19681 195: ok 19682 195: ok 19683 195: ok 19684 195: ok 19685 195: ok 19686 195: ok 19687 195: ok 19688 195: ok 19689 195: ok 19690 195: ok 19691 195: ok 19692 195: ok 19693 195: ok 19694 195: ok 19695 195: ok 19696 195: ok 19697 195: ok 19698 195: ok 19699 195: ok 19700 195: ok 19701 195: ok 19702 195: ok 19703 195: ok 19704 195: ok 19705 195: ok 19706 195: ok 19707 195: ok 19708 195: ok 19709 195: ok 19710 195: ok 19711 195: ok 19712 195: ok 19713 195: ok 19714 195: ok 19715 195: ok 19716 195: ok 19717 195: ok 19718 195: ok 19719 195: ok 19720 195: ok 19721 195: ok 19722 195: ok 19723 195: ok 19724 195: ok 19725 195: ok 19726 195: ok 19727 195: ok 19728 195: ok 19729 195: ok 19730 195: ok 19731 195: ok 19732 195: ok 19733 195: ok 19734 195: ok 19735 195: ok 19736 195: ok 19737 195: ok 19738 195: ok 19739 195: ok 19740 195: ok 19741 195: ok 19742 195: ok 19743 195: ok 19744 195: ok 19745 195: ok 19746 195: ok 19747 195: ok 19748 195: ok 19749 195: ok 19750 195: ok 19751 195: ok 19752 195: ok 19753 195: ok 19754 195: ok 19755 195: ok 19756 195: ok 19757 195: ok 19758 195: ok 19759 195: ok 19760 195: ok 19761 195: ok 19762 195: ok 19763 195: ok 19764 195: ok 19765 195: ok 19766 195: ok 19767 195: ok 19768 195: ok 19769 195: ok 19770 195: ok 19771 195: ok 19772 195: ok 19773 195: ok 19774 195: ok 19775 195: ok 19776 195: ok 19777 195: ok 19778 195: ok 19779 195: ok 19780 195: ok 19781 195: ok 19782 195: ok 19783 195: ok 19784 195: ok 19785 195: ok 19786 195: ok 19787 195: ok 19788 195: ok 19789 195: ok 19790 195: ok 19791 195: ok 19792 195: ok 19793 195: ok 19794 195: ok 19795 195: ok 19796 195: ok 19797 195: ok 19798 195: ok 19799 195: ok 19800 195: ok 19801 195: ok 19802 195: ok 19803 195: ok 19804 195: ok 19805 195: ok 19806 195: ok 19807 195: ok 19808 195: ok 19809 195: ok 19810 195: ok 19811 195: ok 19812 195: ok 19813 195: ok 19814 195: ok 19815 195: ok 19816 195: ok 19817 195: ok 19818 195: ok 19819 195: ok 19820 195: ok 19821 195: ok 19822 195: ok 19823 195: ok 19824 195: ok 19825 195: ok 19826 195: ok 19827 195: ok 19828 195: ok 19829 195: ok 19830 195: ok 19831 195: ok 19832 195: ok 19833 195: ok 19834 195: ok 19835 195: ok 19836 195: ok 19837 195: ok 19838 195: ok 19839 195: ok 19840 195: ok 19841 195: ok 19842 195: ok 19843 195: ok 19844 195: ok 19845 195: ok 19846 195: ok 19847 195: ok 19848 195: ok 19849 195: ok 19850 195: ok 19851 195: ok 19852 195: ok 19853 195: ok 19854 195: ok 19855 195: ok 19856 195: ok 19857 195: ok 19858 195: ok 19859 195: ok 19860 195: ok 19861 195: ok 19862 195: ok 19863 195: ok 19864 195: ok 19865 195: ok 19866 195: ok 19867 195: ok 19868 195: ok 19869 195: ok 19870 195: ok 19871 195: ok 19872 195: ok 19873 195: ok 19874 195: ok 19875 195: ok 19876 195: ok 19877 195: ok 19878 195: ok 19879 195: ok 19880 195: ok 19881 195: ok 19882 195: ok 19883 195: ok 19884 195: ok 19885 195: ok 19886 195: ok 19887 195: ok 19888 195: ok 19889 195: ok 19890 195: ok 19891 195: ok 19892 195: ok 19893 195: ok 19894 195: ok 19895 195: ok 19896 195: ok 19897 195: ok 19898 195: ok 19899 195: ok 19900 195: ok 19901 195: ok 19902 195: ok 19903 195: ok 19904 195: ok 19905 195: ok 19906 195: ok 19907 195: ok 19908 195: ok 19909 195: ok 19910 195: ok 19911 195: ok 19912 195: ok 19913 195: ok 19914 195: ok 19915 195: ok 19916 195: ok 19917 195: ok 19918 195: ok 19919 195: ok 19920 195: ok 19921 195: ok 19922 195: ok 19923 195: ok 19924 195: ok 19925 195: ok 19926 195: ok 19927 195: ok 19928 195: ok 19929 195: ok 19930 195: ok 19931 195: ok 19932 195: ok 19933 195: ok 19934 195: ok 19935 195: ok 19936 195: ok 19937 195: ok 19938 195: ok 19939 195: ok 19940 195: ok 19941 195: ok 19942 195: ok 19943 195: ok 19944 195: ok 19945 195: ok 19946 195: ok 19947 195: ok 19948 195: ok 19949 195: ok 19950 195: ok 19951 195: ok 19952 195: ok 19953 195: ok 19954 195: ok 19955 195: ok 19956 195: ok 19957 195: ok 19958 195: ok 19959 195: ok 19960 195: ok 19961 195: ok 19962 195: ok 19963 195: ok 19964 195: ok 19965 195: ok 19966 195: ok 19967 195: ok 19968 195: ok 19969 195: ok 19970 195: ok 19971 195: ok 19972 195: ok 19973 195: ok 19974 195: ok 19975 195: ok 19976 195: ok 19977 195: ok 19978 195: ok 19979 195: ok 19980 195: ok 19981 195: ok 19982 195: ok 19983 195: ok 19984 195: ok 19985 195: ok 19986 195: ok 19987 195: ok 19988 195: ok 19989 195: ok 19990 195: ok 19991 195: ok 19992 195: ok 19993 195: ok 19994 195: ok 19995 195: ok 19996 195: ok 19997 195: ok 19998 195: ok 19999 195: ok 20000 195: ok 20001 195: ok 20002 195: ok 20003 195: ok 20004 195: ok 20005 195: ok 20006 195: ok 20007 195: ok 20008 195: ok 20009 195: ok 20010 195: ok 20011 195: ok 20012 195: ok 20013 195: ok 20014 195: ok 20015 195: ok 20016 195: ok 20017 195: ok 20018 195: ok 20019 195: ok 20020 195: ok 20021 195: ok 20022 195: ok 20023 195: ok 20024 195: ok 20025 195: ok 20026 195: ok 20027 195: ok 20028 195: ok 20029 195: ok 20030 195: ok 20031 195: ok 20032 195: ok 20033 195: ok 20034 195: ok 20035 195: ok 20036 195: ok 20037 195: ok 20038 195: ok 20039 195: ok 20040 195: ok 20041 195: ok 20042 195: ok 20043 195: ok 20044 195: ok 20045 195: ok 20046 195: ok 20047 195: ok 20048 195: ok 20049 195: ok 20050 195: ok 20051 195: ok 20052 195: ok 20053 195: ok 20054 195: ok 20055 195: ok 20056 195: ok 20057 195: ok 20058 195: ok 20059 195: ok 20060 195: ok 20061 195: ok 20062 195: ok 20063 195: ok 20064 195: ok 20065 195: ok 20066 195: ok 20067 195: ok 20068 195: ok 20069 195: ok 20070 195: ok 20071 195: ok 20072 195: ok 20073 195: ok 20074 195: ok 20075 195: ok 20076 195: ok 20077 195: ok 20078 195: ok 20079 195: ok 20080 195: ok 20081 195: ok 20082 195: ok 20083 195: ok 20084 195: ok 20085 195: ok 20086 195: ok 20087 195: ok 20088 195: ok 20089 195: ok 20090 195: ok 20091 195: ok 20092 195: ok 20093 195: ok 20094 195: ok 20095 195: ok 20096 195: ok 20097 195: ok 20098 195: ok 20099 195: ok 20100 195: ok 20101 195: ok 20102 195: ok 20103 195: ok 20104 195: ok 20105 195: ok 20106 195: ok 20107 195: ok 20108 195: ok 20109 195: ok 20110 195: ok 20111 195: ok 20112 195: ok 20113 195: ok 20114 195: ok 20115 195: ok 20116 195: ok 20117 195: ok 20118 195: ok 20119 195: ok 20120 195: ok 20121 195: ok 20122 195: ok 20123 195: ok 20124 195: ok 20125 195: ok 20126 195: ok 20127 195: ok 20128 195: ok 20129 195: ok 20130 195: ok 20131 195: ok 20132 195: ok 20133 195: ok 20134 195: ok 20135 195: ok 20136 195: ok 20137 195: ok 20138 195: ok 20139 195: ok 20140 195: ok 20141 195: ok 20142 195: ok 20143 195: ok 20144 195: ok 20145 195: ok 20146 195: ok 20147 195: ok 20148 195: ok 20149 195: ok 20150 195: ok 20151 195: ok 20152 195: ok 20153 195: ok 20154 195: ok 20155 195: ok 20156 195: ok 20157 195: ok 20158 195: ok 20159 195: ok 20160 195: ok 20161 195: ok 20162 195: ok 20163 195: ok 20164 195: ok 20165 195: ok 20166 195: ok 20167 195: ok 20168 195: ok 20169 195: ok 20170 195: ok 20171 195: ok 20172 195: ok 20173 195: ok 20174 195: ok 20175 195: ok 20176 195: ok 20177 195: ok 20178 195: ok 20179 195: ok 20180 195: ok 20181 195: ok 20182 195: ok 20183 195: ok 20184 195: ok 20185 195: ok 20186 195: ok 20187 195: ok 20188 195: ok 20189 195: ok 20190 195: ok 20191 195: ok 20192 195: ok 20193 195: ok 20194 195: ok 20195 195: ok 20196 195: ok 20197 195: ok 20198 195: ok 20199 195: ok 20200 195: ok 20201 195: ok 20202 195: ok 20203 195: ok 20204 195: ok 20205 195: ok 20206 195: ok 20207 195: ok 20208 195: ok 20209 195: ok 20210 195: ok 20211 195: ok 20212 195: ok 20213 195: ok 20214 195: ok 20215 195: ok 20216 195: ok 20217 195: ok 20218 195: ok 20219 195: ok 20220 195: ok 20221 195: ok 20222 195: ok 20223 195: ok 20224 195: ok 20225 195: ok 20226 195: ok 20227 195: ok 20228 195: ok 20229 195: ok 20230 195: ok 20231 195: ok 20232 195: ok 20233 195: ok 20234 195: ok 20235 195: ok 20236 195: ok 20237 195: ok 20238 195: ok 20239 195: ok 20240 195: ok 20241 195: ok 20242 195: ok 20243 195: ok 20244 195: ok 20245 195: ok 20246 195: ok 20247 195: ok 20248 195: ok 20249 195: ok 20250 195: ok 20251 195: ok 20252 195: ok 20253 195: ok 20254 195: ok 20255 195: ok 20256 195: ok 20257 195: ok 20258 195: ok 20259 195: ok 20260 195: ok 20261 195: ok 20262 195: ok 20263 195: ok 20264 195: ok 20265 195: ok 20266 195: ok 20267 195: ok 20268 195: ok 20269 195: ok 20270 195: ok 20271 195: ok 20272 195: ok 20273 195: ok 20274 195: ok 20275 195: ok 20276 195: ok 20277 195: ok 20278 195: ok 20279 195: ok 20280 195: ok 20281 195: ok 20282 195: ok 20283 195: ok 20284 195: ok 20285 195: ok 20286 195: ok 20287 195: ok 20288 195: ok 20289 195: ok 20290 195: ok 20291 195: ok 20292 195: ok 20293 195: ok 20294 195: ok 20295 195: ok 20296 195: ok 20297 195: ok 20298 195: ok 20299 195: ok 20300 195: ok 20301 195: ok 20302 195: ok 20303 195: ok 20304 195: ok 20305 195: ok 20306 195: ok 20307 195: ok 20308 195: ok 20309 195: ok 20310 195: ok 20311 195: ok 20312 195: ok 20313 195: ok 20314 195: ok 20315 195: ok 20316 195: ok 20317 195: ok 20318 195: ok 20319 195: ok 20320 195: ok 20321 195: ok 20322 195: ok 20323 195: ok 20324 195: ok 20325 195: ok 20326 195: ok 20327 195: ok 20328 195: ok 20329 195: ok 20330 195: ok 20331 195: ok 20332 195: ok 20333 195: ok 20334 195: ok 20335 195: ok 20336 195: ok 20337 195: ok 20338 195: ok 20339 195: ok 20340 195: ok 20341 195: ok 20342 195: ok 20343 195: ok 20344 195: ok 20345 195: ok 20346 195: ok 20347 195: ok 20348 195: ok 20349 195: ok 20350 195: ok 20351 195: ok 20352 195: ok 20353 195: ok 20354 195: ok 20355 195: ok 20356 195: ok 20357 195: ok 20358 195: ok 20359 195: ok 20360 195: ok 20361 195: ok 20362 195: ok 20363 195: ok 20364 195: ok 20365 195: ok 20366 195: ok 20367 195: ok 20368 195: ok 20369 195: ok 20370 195: ok 20371 195: ok 20372 195: ok 20373 195: ok 20374 195: ok 20375 195: ok 20376 195: ok 20377 195: ok 20378 195: ok 20379 195: ok 20380 195: ok 20381 195: ok 20382 195: ok 20383 195: ok 20384 195: ok 20385 195: ok 20386 195: ok 20387 195: ok 20388 195: ok 20389 195: ok 20390 195: ok 20391 195: ok 20392 195: ok 20393 195: ok 20394 195: ok 20395 195: ok 20396 195: ok 20397 195: ok 20398 195: ok 20399 195: ok 20400 195: ok 20401 195: ok 20402 195: ok 20403 195: ok 20404 195: ok 20405 195: ok 20406 195: ok 20407 195: ok 20408 195: ok 20409 195: ok 20410 195: ok 20411 195: ok 20412 195: ok 20413 195: ok 20414 195: ok 20415 195: ok 20416 195: ok 20417 195: ok 20418 195: ok 20419 195: ok 20420 195: ok 20421 195: ok 20422 195: ok 20423 195: ok 20424 195: ok 20425 195: ok 20426 195: ok 20427 195: ok 20428 195: ok 20429 195: ok 20430 195: ok 20431 195: ok 20432 195: ok 20433 195: ok 20434 195: ok 20435 195: ok 20436 195: ok 20437 195: ok 20438 195: ok 20439 195: ok 20440 195: ok 20441 195: ok 20442 195: ok 20443 195: ok 20444 195: ok 20445 195: ok 20446 195: ok 20447 195: ok 20448 195: ok 20449 195: ok 20450 195: ok 20451 195: ok 20452 195: ok 20453 195: ok 20454 195: ok 20455 195: ok 20456 195: ok 20457 195: ok 20458 195: ok 20459 195: ok 20460 195: ok 20461 195: ok 20462 195: ok 20463 195: ok 20464 195: ok 20465 195: ok 20466 195: ok 20467 195: ok 20468 195: ok 20469 195: ok 20470 195: ok 20471 195: ok 20472 195: ok 20473 195: ok 20474 195: ok 20475 195: ok 20476 195: ok 20477 195: ok 20478 195: ok 20479 195: ok 20480 195: ok 20481 195: ok 20482 195: ok 20483 195: ok 20484 195: ok 20485 195: ok 20486 195: ok 20487 195: ok 20488 195: ok 20489 195: ok 20490 195: ok 20491 195: ok 20492 195: ok 20493 195: ok 20494 195: ok 20495 195: ok 20496 195: ok 20497 195: ok 20498 195: ok 20499 195: ok 20500 195: ok 20501 195: ok 20502 195: ok 20503 195: ok 20504 195: ok 20505 195: ok 20506 195: ok 20507 195: ok 20508 195: ok 20509 195: ok 20510 195: ok 20511 195: ok 20512 195: ok 20513 195: ok 20514 195: ok 20515 195: ok 20516 195: ok 20517 195: ok 20518 195: ok 20519 195: ok 20520 195: ok 20521 195: ok 20522 195: ok 20523 195: ok 20524 195: ok 20525 195: ok 20526 195: ok 20527 195: ok 20528 195: ok 20529 195: ok 20530 195: ok 20531 195: ok 20532 195: ok 20533 195: ok 20534 195: ok 20535 195: ok 20536 195: ok 20537 195: ok 20538 195: ok 20539 195: ok 20540 195: ok 20541 195: ok 20542 195: ok 20543 195: ok 20544 195: ok 20545 195: ok 20546 195: ok 20547 195: ok 20548 195: ok 20549 195: ok 20550 195: ok 20551 195: ok 20552 195: ok 20553 195: ok 20554 195: ok 20555 195: ok 20556 195: ok 20557 195: ok 20558 195: ok 20559 195: ok 20560 195: ok 20561 195: ok 20562 195: ok 20563 195: ok 20564 195: ok 20565 195: ok 20566 195: ok 20567 195: ok 20568 195: ok 20569 195: ok 20570 195: ok 20571 195: ok 20572 195: ok 20573 195: ok 20574 195: ok 20575 195: ok 20576 195: ok 20577 195: ok 20578 195: ok 20579 195: ok 20580 195: ok 20581 195: ok 20582 195: ok 20583 195: ok 20584 195: ok 20585 195: ok 20586 195: ok 20587 195: ok 20588 195: ok 20589 195: ok 20590 195: ok 20591 195: ok 20592 195: ok 20593 195: ok 20594 195: ok 20595 195: ok 20596 195: ok 20597 195: ok 20598 195: ok 20599 195: ok 20600 195: ok 20601 195: ok 20602 195: ok 20603 195: ok 20604 195: ok 20605 195: ok 20606 195: ok 20607 195: ok 20608 195: ok 20609 195: ok 20610 195: ok 20611 195: ok 20612 195: ok 20613 195: ok 20614 195: ok 20615 195: ok 20616 195: ok 20617 195: ok 20618 195: ok 20619 195: ok 20620 195: ok 20621 195: ok 20622 195: ok 20623 195: ok 20624 195: ok 20625 195: ok 20626 195: ok 20627 195: ok 20628 195: ok 20629 195: ok 20630 195: ok 20631 195: ok 20632 195: ok 20633 195: ok 20634 195: ok 20635 195: ok 20636 195: ok 20637 195: ok 20638 195: ok 20639 195: ok 20640 195: ok 20641 195: ok 20642 195: ok 20643 195: ok 20644 195: ok 20645 195: ok 20646 195: ok 20647 195: ok 20648 195: ok 20649 195: ok 20650 195: ok 20651 195: ok 20652 195: ok 20653 195: ok 20654 195: ok 20655 195: ok 20656 195: ok 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21941 195: ok 21942 195: ok 21943 195: ok 21944 195: ok 21945 195: ok 21946 195: ok 21947 195: ok 21948 195: ok 21949 195: ok 21950 195: ok 21951 195: ok 21952 195: ok 21953 195: ok 21954 195: ok 21955 195: ok 21956 195: ok 21957 195: ok 21958 195: ok 21959 195: ok 21960 195: ok 21961 195: ok 21962 195: ok 21963 195: ok 21964 195: ok 21965 195: ok 21966 195: ok 21967 195: ok 21968 195: ok 21969 195: ok 21970 195: ok 21971 195: ok 21972 195: ok 21973 195: ok 21974 195: ok 21975 195: ok 21976 195: ok 21977 195: ok 21978 195: ok 21979 195: ok 21980 195: ok 21981 195: ok 21982 195: ok 21983 195: ok 21984 195: ok 21985 195: ok 21986 195: ok 21987 195: ok 21988 195: ok 21989 195: ok 21990 195: ok 21991 195: ok 21992 195: ok 21993 195: ok 21994 195: ok 21995 195: ok 21996 195: ok 21997 195: ok 21998 195: ok 21999 195: ok 22000 195: ok 22001 195: ok 22002 195: ok 22003 195: ok 22004 195: ok 22005 195: ok 22006 195: ok 22007 195: ok 22008 195: ok 22009 195: ok 22010 195: ok 22011 195: ok 22012 195: ok 22013 195: ok 22014 195: ok 22015 195: ok 22016 195: ok 22017 195: ok 22018 195: ok 22019 195: ok 22020 195: ok 22021 195: ok 22022 195: ok 22023 195: ok 22024 195: ok 22025 195: ok 22026 195: ok 22027 195: ok 22028 195: ok 22029 195: ok 22030 195: ok 22031 195: ok 22032 195: ok 22033 195: ok 22034 195: ok 22035 195: ok 22036 195: ok 22037 195: ok 22038 195: ok 22039 195: ok 22040 195: ok 22041 195: ok 22042 195: ok 22043 195: ok 22044 195: ok 22045 195: ok 22046 195: ok 22047 195: ok 22048 195: ok 22049 195: ok 22050 195: ok 22051 195: ok 22052 195: ok 22053 195: ok 22054 195: ok 22055 195: ok 22056 195: ok 22057 195: ok 22058 195: ok 22059 195: ok 22060 195: ok 22061 195: ok 22062 195: ok 22063 195: ok 22064 195: ok 22065 195: ok 22066 195: ok 22067 195: ok 22068 195: ok 22069 195: ok 22070 195: ok 22071 195: ok 22072 195: ok 22073 195: ok 22074 195: ok 22075 195: ok 22076 195: ok 22077 195: ok 22078 195: ok 22079 195: ok 22080 195: ok 22081 195: ok 22082 195: ok 22083 195: ok 22084 195: ok 22085 195: ok 22086 195: ok 22087 195: ok 22088 195: ok 22089 195: ok 22090 195: ok 22091 195: ok 22092 195: ok 22093 195: ok 22094 195: ok 22095 195: ok 22096 195: ok 22097 195: ok 22098 195: ok 22099 195: ok 22100 195: ok 22101 195: ok 22102 195: ok 22103 195: ok 22104 195: ok 22105 195: ok 22106 195: ok 22107 195: ok 22108 195: ok 22109 195: ok 22110 195: ok 22111 195: ok 22112 195: ok 22113 195: ok 22114 195: ok 22115 195: ok 22116 195: ok 22117 195: ok 22118 195: ok 22119 195: ok 22120 195: ok 22121 195: ok 22122 195: ok 22123 195: ok 22124 195: ok 22125 195: ok 22126 195: ok 22127 195: ok 22128 195: ok 22129 195: ok 22130 195: ok 22131 195: ok 22132 195: ok 22133 195: ok 22134 195: ok 22135 195: ok 22136 195: ok 22137 195: ok 22138 195: ok 22139 195: ok 22140 195: ok 22141 195: ok 22142 195: ok 22143 195: ok 22144 195: ok 22145 195: ok 22146 195: ok 22147 195: ok 22148 195: ok 22149 195: ok 22150 195: ok 22151 195: ok 22152 195: ok 22153 195: ok 22154 195: ok 22155 195: ok 22156 195: ok 22157 195: ok 22158 195: ok 22159 195: ok 22160 195: ok 22161 195: ok 22162 195: ok 22163 195: ok 22164 195: ok 22165 195: ok 22166 195: ok 22167 195: ok 22168 195: ok 22169 195: ok 22170 195: ok 22171 195: ok 22172 195: ok 22173 195: ok 22174 195: ok 22175 195: ok 22176 195: ok 22177 195: ok 22178 195: ok 22179 195: ok 22180 195: ok 22181 195: ok 22182 195: ok 22183 195: ok 22184 195: ok 22185 195: ok 22186 195: ok 22187 195: ok 22188 195: ok 22189 195: ok 22190 195: ok 22191 195: ok 22192 195: ok 22193 195: ok 22194 195: ok 22195 195: ok 22196 195: ok 22197 195: ok 22198 195: ok 22199 195: ok 22200 195: ok 22201 195: ok 22202 195: ok 22203 195: ok 22204 195: ok 22205 195: ok 22206 195: ok 22207 195: ok 22208 195: ok 22209 195: ok 22210 195: ok 22211 195: ok 22212 195: ok 22213 195: ok 22214 195: ok 22215 195: ok 22216 195: ok 22217 195: ok 22218 195: ok 22219 195: ok 22220 195: ok 22221 195: ok 22222 195: ok 22223 195: ok 22224 195: ok 22225 195: ok 22226 195: ok 22227 195: ok 22228 195: ok 22229 195: ok 22230 195: ok 22231 195: ok 22232 195: ok 22233 195: ok 22234 195: ok 22235 195: ok 22236 195: ok 22237 195: ok 22238 195: ok 22239 195: ok 22240 195: ok 22241 195: ok 22242 195: ok 22243 195: ok 22244 195: ok 22245 195: ok 22246 195: ok 22247 195: ok 22248 195: ok 22249 195: ok 22250 195: ok 22251 195: ok 22252 195: ok 22253 195: ok 22254 195: ok 22255 195: ok 22256 195: ok 22257 195: ok 22258 195: ok 22259 195: ok 22260 195: ok 22261 195: ok 22262 195: ok 22263 195: ok 22264 195: ok 22265 195: ok 22266 195: ok 22267 195: ok 22268 195: ok 22269 195: ok 22270 195: ok 22271 195: ok 22272 195: ok 22273 195: ok 22274 195: ok 22275 195: ok 22276 195: ok 22277 195: ok 22278 195: ok 22279 195: ok 22280 195: ok 22281 195: ok 22282 195: ok 22283 195: ok 22284 195: ok 22285 195: ok 22286 195: ok 22287 195: ok 22288 195: ok 22289 195: ok 22290 195: ok 22291 195: ok 22292 195: ok 22293 195: ok 22294 195: ok 22295 195: ok 22296 195: ok 22297 195: ok 22298 195: ok 22299 195: ok 22300 195: ok 22301 195: ok 22302 195: ok 22303 195: ok 22304 195: ok 22305 195: ok 22306 195: ok 22307 195: ok 22308 195: ok 22309 195: ok 22310 195: ok 22311 195: ok 22312 195: ok 22313 195: ok 22314 195: ok 22315 195: ok 22316 195: ok 22317 195: ok 22318 195: ok 22319 195: ok 22320 195: ok 22321 195: ok 22322 195: ok 22323 195: ok 22324 195: ok 22325 195: ok 22326 195: ok 22327 195: ok 22328 195: ok 22329 195: ok 22330 195: ok 22331 195: ok 22332 195: ok 22333 195: ok 22334 195: ok 22335 195: ok 22336 195: ok 22337 195: ok 22338 195: ok 22339 195: ok 22340 195: ok 22341 195: ok 22342 195: ok 22343 195: ok 22344 195: ok 22345 195: ok 22346 195: ok 22347 195: ok 22348 195: ok 22349 195: ok 22350 195: ok 22351 195: ok 22352 195: ok 22353 195: ok 22354 195: ok 22355 195: ok 22356 195: ok 22357 195: ok 22358 195: ok 22359 195: ok 22360 195: ok 22361 195: ok 22362 195: ok 22363 195: ok 22364 195: ok 22365 195: ok 22366 195: ok 22367 195: ok 22368 195: ok 22369 195: ok 22370 195: ok 22371 195: ok 22372 195: ok 22373 195: ok 22374 195: ok 22375 195: ok 22376 195: ok 22377 195: ok 22378 195: ok 22379 195: ok 22380 195: ok 22381 195: ok 22382 195: ok 22383 195: ok 22384 195: ok 22385 195: ok 22386 195: ok 22387 195: ok 22388 195: ok 22389 195: ok 22390 195: ok 22391 195: ok 22392 195: ok 22393 195: ok 22394 195: ok 22395 195: ok 22396 195: ok 22397 195: ok 22398 195: ok 22399 195: ok 22400 195: ok 22401 195: ok 22402 195: ok 22403 195: ok 22404 195: ok 22405 195: ok 22406 195: ok 22407 195: ok 22408 195: ok 22409 195: ok 22410 195: ok 22411 195: ok 22412 195: ok 22413 195: ok 22414 195: ok 22415 195: ok 22416 195: ok 22417 195: ok 22418 195: ok 22419 195: ok 22420 195: ok 22421 195: ok 22422 195: ok 22423 195: ok 22424 195: ok 22425 195: ok 22426 195: ok 22427 195: ok 22428 195: ok 22429 195: ok 22430 195: ok 22431 195: ok 22432 195: ok 22433 195: ok 22434 195: ok 22435 195: ok 22436 195: ok 22437 195: ok 22438 195: ok 22439 195: ok 22440 195: ok 22441 195: ok 22442 195: ok 22443 195: ok 22444 195: ok 22445 195: ok 22446 195: ok 22447 195: ok 22448 195: ok 22449 195: ok 22450 195: ok 22451 195: ok 22452 195: ok 22453 195: ok 22454 195: ok 22455 195: ok 22456 195: ok 22457 195: ok 22458 195: ok 22459 195: ok 22460 195: ok 22461 195: ok 22462 195: ok 22463 195: ok 22464 195: ok 22465 195: ok 22466 195: ok 22467 195: ok 22468 195: ok 22469 195: ok 22470 195: ok 22471 195: ok 22472 195: ok 22473 195: ok 22474 195: ok 22475 195: ok 22476 195: ok 22477 195: ok 22478 195: ok 22479 195: ok 22480 195: ok 22481 195: ok 22482 195: ok 22483 195: ok 22484 195: ok 22485 195: ok 22486 195: ok 22487 195: ok 22488 195: ok 22489 195: ok 22490 195: ok 22491 195: ok 22492 195: ok 22493 195: ok 22494 195: ok 22495 195: ok 22496 195: ok 22497 195: ok 22498 195: ok 22499 195: ok 22500 195: ok 22501 195: ok 22502 195: ok 22503 195: ok 22504 195: ok 22505 195: ok 22506 195: ok 22507 195: ok 22508 195: ok 22509 195: ok 22510 195: ok 22511 195: ok 22512 195: ok 22513 195: ok 22514 195: ok 22515 195: ok 22516 195: ok 22517 195: ok 22518 195: ok 22519 195: ok 22520 195: ok 22521 195: ok 22522 195: ok 22523 195: ok 22524 195: ok 22525 195: ok 22526 195: ok 22527 195: ok 22528 195: ok 22529 195: ok 22530 195: ok 22531 195: ok 22532 195: ok 22533 195: ok 22534 195: ok 22535 195: ok 22536 195: ok 22537 195: ok 22538 195: ok 22539 195: ok 22540 195: ok 22541 195: ok 22542 195: ok 22543 195: ok 22544 195: ok 22545 195: ok 22546 195: ok 22547 195: ok 22548 195: ok 22549 195: ok 22550 195: ok 22551 195: ok 22552 195: ok 22553 195: ok 22554 195: ok 22555 195: ok 22556 195: ok 22557 195: ok 22558 195: ok 22559 195: ok 22560 195: ok 22561 195: ok 22562 195: ok 22563 195: ok 22564 195: ok 22565 195: ok 22566 195: ok 22567 195: ok 22568 195: ok 22569 195: ok 22570 195: ok 22571 195: ok 22572 195: ok 22573 195: ok 22574 195: ok 22575 195: ok 22576 195: ok 22577 195: ok 22578 195: ok 22579 195: ok 22580 195: ok 22581 195: ok 22582 195: ok 22583 195: ok 22584 195: ok 22585 195: ok 22586 195: ok 22587 195: ok 22588 195: ok 22589 195: ok 22590 195: ok 22591 195: ok 22592 195: ok 22593 195: ok 22594 195: ok 22595 195: ok 22596 195: ok 22597 195: ok 22598 195: ok 22599 195: ok 22600 195: ok 22601 195: ok 22602 195: ok 22603 195: ok 22604 195: ok 22605 195: ok 22606 195: ok 22607 195: ok 22608 195: ok 22609 195: ok 22610 195: ok 22611 195: ok 22612 195: ok 22613 195: ok 22614 195: ok 22615 195: ok 22616 195: ok 22617 195: ok 22618 195: ok 22619 195: ok 22620 195: ok 22621 195: ok 22622 195: ok 22623 195: ok 22624 195: ok 22625 195: ok 22626 195: ok 22627 195: ok 22628 195: ok 22629 195: ok 22630 195: ok 22631 195: ok 22632 195: ok 22633 195: ok 22634 195: ok 22635 195: ok 22636 195: ok 22637 195: ok 22638 195: ok 22639 195: ok 22640 195: ok 22641 195: ok 22642 195: ok 22643 195: ok 22644 195: ok 22645 195: ok 22646 195: ok 22647 195: ok 22648 195: ok 22649 195: ok 22650 195: ok 22651 195: ok 22652 195: ok 22653 195: ok 22654 195: ok 22655 195: ok 22656 195: ok 22657 195: ok 22658 195: ok 22659 195: ok 22660 195: ok 22661 195: ok 22662 195: ok 22663 195: ok 22664 195: ok 22665 195: ok 22666 195: ok 22667 195: ok 22668 195: ok 22669 195: ok 22670 195: ok 22671 195: ok 22672 195: ok 22673 195: ok 22674 195: ok 22675 195: ok 22676 195: ok 22677 195: ok 22678 195: ok 22679 195: ok 22680 195: ok 22681 195: ok 22682 195: ok 22683 195: ok 22684 195: ok 22685 195: ok 22686 195: ok 22687 195: ok 22688 195: ok 22689 195: ok 22690 195: ok 22691 195: ok 22692 195: ok 22693 195: ok 22694 195: ok 22695 195: ok 22696 195: ok 22697 195: ok 22698 195: ok 22699 195: ok 22700 195: ok 22701 195: ok 22702 195: ok 22703 195: ok 22704 195: ok 22705 195: ok 22706 195: ok 22707 195: ok 22708 195: ok 22709 195: ok 22710 195: ok 22711 195: ok 22712 195: ok 22713 195: ok 22714 195: ok 22715 195: ok 22716 195: ok 22717 195: ok 22718 195: ok 22719 195: ok 22720 195: ok 22721 195: ok 22722 195: ok 22723 195: ok 22724 195: ok 22725 195: ok 22726 195: ok 22727 195: ok 22728 195: ok 22729 195: ok 22730 195: ok 22731 195: ok 22732 195: ok 22733 195: ok 22734 195: ok 22735 195: ok 22736 195: ok 22737 195: ok 22738 195: ok 22739 195: ok 22740 195: ok 22741 195: ok 22742 195: ok 22743 195: ok 22744 195: ok 22745 195: ok 22746 195: ok 22747 195: ok 22748 195: ok 22749 195: ok 22750 195: ok 22751 195: ok 22752 195: ok 22753 195: ok 22754 195: ok 22755 195: ok 22756 195: ok 22757 195: ok 22758 195: ok 22759 195: ok 22760 195: ok 22761 195: ok 22762 195: ok 22763 195: ok 22764 195: ok 22765 195: ok 22766 195: ok 22767 195: ok 22768 195: ok 22769 195: ok 22770 195: ok 22771 195: ok 22772 195: ok 22773 195: ok 22774 195: ok 22775 195: ok 22776 195: ok 22777 195: ok 22778 195: ok 22779 195: ok 22780 195: ok 22781 195: ok 22782 195: ok 22783 195: ok 22784 195: ok 22785 195: ok 22786 195: ok 22787 195: ok 22788 195: ok 22789 195: ok 22790 195: ok 22791 195: ok 22792 195: ok 22793 195: ok 22794 195: ok 22795 195: ok 22796 195: ok 22797 195: ok 22798 195: ok 22799 195: ok 22800 195: ok 22801 195: ok 22802 195: ok 22803 195: ok 22804 195: ok 22805 195: ok 22806 195: ok 22807 195: ok 22808 195: ok 22809 195: ok 22810 195: ok 22811 195: ok 22812 195: ok 22813 195: ok 22814 195: ok 22815 195: ok 22816 195: ok 22817 195: ok 22818 195: ok 22819 195: ok 22820 195: ok 22821 195: ok 22822 195: ok 22823 195: ok 22824 195: ok 22825 195: ok 22826 195: ok 22827 195: ok 22828 195: ok 22829 195: ok 22830 195: ok 22831 195: ok 22832 195: ok 22833 195: ok 22834 195: ok 22835 195: ok 22836 195: ok 22837 195: ok 22838 195: ok 22839 195: ok 22840 195: ok 22841 195: ok 22842 195: ok 22843 195: ok 22844 195: ok 22845 195: ok 22846 195: ok 22847 195: ok 22848 195: ok 22849 195: ok 22850 195: ok 22851 195: ok 22852 195: ok 22853 195: ok 22854 195: ok 22855 195: ok 22856 195: ok 22857 195: ok 22858 195: ok 22859 195: ok 22860 195: ok 22861 195: ok 22862 195: ok 22863 195: ok 22864 195: ok 22865 195: ok 22866 195: ok 22867 195: ok 22868 195: ok 22869 195: ok 22870 195: ok 22871 195: ok 22872 195: ok 22873 195: ok 22874 195: ok 22875 195: ok 22876 195: ok 22877 195: ok 22878 195: ok 22879 195: ok 22880 195: ok 22881 195: ok 22882 195: ok 22883 195: ok 22884 195: ok 22885 195: ok 22886 195: ok 22887 195: ok 22888 195: ok 22889 195: ok 22890 195: ok 22891 195: ok 22892 195: ok 22893 195: ok 22894 195: ok 22895 195: ok 22896 195: ok 22897 195: ok 22898 195: ok 22899 195: ok 22900 195: ok 22901 195: ok 22902 195: ok 22903 195: ok 22904 195: ok 22905 195: ok 22906 195: ok 22907 195: ok 22908 195: ok 22909 195: ok 22910 195: ok 22911 195: ok 22912 195: ok 22913 195: ok 22914 195: ok 22915 195: ok 22916 195: ok 22917 195: ok 22918 195: ok 22919 195: ok 22920 195: ok 22921 195: ok 22922 195: ok 22923 195: ok 22924 195: ok 22925 195: ok 22926 195: ok 22927 195: ok 22928 195: ok 22929 195: ok 22930 195: ok 22931 195: ok 22932 195: ok 22933 195: ok 22934 195: ok 22935 195: ok 22936 195: ok 22937 195: ok 22938 195: ok 22939 195: ok 22940 195: ok 22941 195: ok 22942 195: ok 22943 195: ok 22944 195: ok 22945 195: ok 22946 195: ok 22947 195: ok 22948 195: ok 22949 195: ok 22950 195: ok 22951 195: ok 22952 195: ok 22953 195: ok 22954 195: ok 22955 195: ok 22956 195: ok 22957 195: ok 22958 195: ok 22959 195: ok 22960 195: ok 22961 195: ok 22962 195: ok 22963 195: ok 22964 195: ok 22965 195: ok 22966 195: ok 22967 195: ok 22968 195: ok 22969 195: ok 22970 195: ok 22971 195: ok 22972 195: ok 22973 195: ok 22974 195: ok 22975 195: ok 22976 195: ok 22977 195: ok 22978 195: ok 22979 195: ok 22980 195: ok 22981 195: ok 22982 195: ok 22983 195: ok 22984 195: ok 22985 195: ok 22986 195: ok 22987 195: ok 22988 195: ok 22989 195: ok 22990 195: ok 22991 195: ok 22992 195: ok 22993 195: ok 22994 195: ok 22995 195: ok 22996 195: ok 22997 195: ok 22998 195: ok 22999 195: ok 23000 195: # math: passed testDistancesAnglesOrthogonality 195: 1..23000 195: # math: all tests are successful 178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) 178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) 178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) 178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) 178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) 178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) 178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) 178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) 178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) 178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) 178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) 178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) 178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) 178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) 178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) 178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) 178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) 178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) 178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) 178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) 178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) 178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) 178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) 178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) 178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) 178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) 178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) 178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) 178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) 178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) 178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) 178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lqd_cmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lr8_ihs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lt8_cbh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lv0_ger.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvk_mnt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvu_9pp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lw2_u05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwv_ang.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lww_brg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwx_azd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lx6_zam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lxc_aym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly3_cog.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly4_coq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0n_hcp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0o_mpm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0p_elp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m13_hyf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m1o_caa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2p_hna.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2q_mnx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2r_mny.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m48_frg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m49_cmm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m51_tsx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m52_p17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5b_bn1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5c_brh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5e_am1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m66_bcp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m67_boa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m6w_12h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m78_clz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m79_mq1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7a_mqu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7q_dqo.sdf 194: ok 15911 194: ok 15912 194: ok 15913 194: ok 15914 194: ok 15915 194: ok 15916 194: ok 15917 194: ok 15918 194: ok 15919 194: ok 15920 194: ok 15921 194: ok 15922 194: ok 15923 194: ok 15924 194: ok 15925 194: ok 15926 194: ok 15927 194: ok 15928 194: ok 15929 194: ok 15930 194: ok 15931 194: ok 15932 194: ok 15933 194: ok 15934 194: ok 15935 194: ok 15936 194: ok 15937 194: ok 15938 194: ok 15939 194: ok 15940 194: ok 15941 194: ok 15942 194: ok 15943 194: ok 15944 194: ok 15945 194: ok 15946 194: ok 15947 194: ok 15948 194: ok 15949 194: ok 15950 194: ok 15951 194: ok 15952 194: ok 15953 194: ok 15954 194: ok 15955 194: ok 15956 194: ok 15957 194: ok 15958 194: ok 15959 194: ok 15960 194: ok 15961 194: ok 15962 194: ok 15963 194: ok 15964 194: ok 15965 194: ok 15966 194: ok 15967 194: ok 15968 194: ok 15969 194: ok 15970 194: ok 15971 194: ok 15972 194: ok 15973 194: ok 15974 194: ok 15975 194: ok 15976 194: ok 15977 194: ok 15978 194: ok 15979 194: ok 15980 194: ok 15981 194: ok 15982 194: ok 15983 194: ok 15984 194: ok 15985 194: ok 15986 194: ok 15987 194: ok 15988 194: ok 15989 194: ok 15990 194: ok 15991 194: ok 15992 194: ok 15993 194: ok 15994 194: ok 15995 194: ok 15996 194: ok 15997 194: ok 15998 194: ok 15999 194: ok 16000 194: ok 16001 194: ok 16002 194: ok 16003 194: ok 16004 194: ok 16005 194: ok 16006 194: ok 16007 194: ok 16008 194: ok 16009 194: ok 16010 194: ok 16011 194: ok 16012 194: ok 16013 194: ok 16014 194: ok 16015 194: ok 16016 194: ok 16017 194: ok 16018 194: ok 16019 194: ok 16020 194: ok 16021 194: ok 16022 194: ok 16023 194: ok 16024 194: ok 16025 194: ok 16026 194: ok 16027 194: ok 16028 194: ok 16029 194: ok 16030 194: ok 16031 194: ok 16032 194: ok 16033 194: ok 16034 194: ok 16035 194: ok 16036 194: ok 16037 194: ok 16038 194: ok 16039 194: ok 16040 194: ok 16041 194: ok 16042 194: ok 16043 194: ok 16044 194: ok 16045 194: ok 16046 194: ok 16047 194: ok 16048 194: ok 16049 194: ok 16050 194: ok 16051 194: ok 16052 194: ok 16053 194: ok 16054 194: ok 16055 194: ok 16056 194: ok 16057 194: ok 16058 194: ok 16059 194: ok 16060 194: ok 16061 194: ok 16062 194: ok 16063 194: ok 16064 194: ok 16065 194: ok 16066 194: ok 16067 194: ok 16068 194: ok 16069 194: ok 16070 194: ok 16071 194: ok 16072 194: ok 16073 194: ok 16074 194: ok 16075 194: ok 16076 194: ok 16077 194: ok 16078 194: ok 16079 194: ok 16080 194: ok 16081 194: ok 16082 194: ok 16083 194: ok 16084 194: ok 16085 194: ok 16086 194: ok 16087 194: ok 16088 194: ok 16089 194: ok 16090 194: ok 16091 194: ok 16092 194: ok 16093 194: ok 16094 194: ok 16095 194: ok 16096 194: ok 16097 194: ok 16098 194: ok 16099 194: ok 16100 194: ok 16101 194: ok 16102 194: ok 16103 194: ok 16104 194: ok 16105 194: ok 16106 194: ok 16107 194: ok 16108 194: ok 16109 194: ok 16110 194: ok 16111 194: ok 16112 194: ok 16113 194: ok 16114 194: ok 16115 194: ok 16116 194: ok 16117 194: ok 16118 194: ok 16119 194: ok 16120 194: ok 16121 194: ok 16122 194: ok 16123 194: ok 16124 194: ok 16125 194: ok 16126 194: ok 16127 194: ok 16128 194: ok 16129 194: ok 16130 194: ok 16131 194: ok 16132 194: ok 16133 194: ok 16134 194: ok 16135 194: ok 16136 194: ok 16137 194: ok 16138 194: ok 16139 194: ok 16140 194: ok 16141 194: ok 16142 194: ok 16143 194: ok 16144 194: ok 16145 194: ok 16146 194: ok 16147 194: ok 16148 194: ok 16149 194: ok 16150 194: ok 16151 194: ok 16152 194: ok 16153 194: ok 16154 194: ok 16155 194: ok 16156 194: ok 16157 194: ok 16158 194: ok 16159 194: ok 16160 194: ok 16161 194: ok 16162 194: ok 16163 194: ok 16164 194: ok 16165 194: ok 16166 194: ok 16167 194: ok 16168 194: ok 16169 194: ok 16170 194: ok 16171 194: ok 16172 194: ok 16173 194: ok 16174 194: ok 16175 194: ok 16176 194: ok 16177 194: ok 16178 194: ok 16179 194: ok 16180 194: ok 16181 194: ok 16182 194: ok 16183 194: ok 16184 194: ok 16185 194: ok 16186 194: ok 16187 194: ok 16188 194: ok 16189 194: ok 16190 194: ok 16191 194: ok 16192 194: ok 16193 194: ok 16194 194: ok 16195 194: ok 16196 194: ok 16197 194: ok 16198 194: ok 16199 194: ok 16200 194: ok 16201 194: ok 16202 194: ok 16203 194: ok 16204 194: ok 16205 194: ok 16206 194: ok 16207 194: ok 16208 194: ok 16209 194: ok 16210 194: ok 16211 194: ok 16212 194: ok 16213 194: ok 16214 194: ok 16215 194: ok 16216 194: ok 16217 194: ok 16218 194: ok 16219 194: ok 16220 194: ok 16221 194: ok 16222 194: ok 16223 194: ok 16224 194: ok 16225 194: ok 16226 194: ok 16227 194: ok 16228 194: ok 16229 194: ok 16230 194: ok 16231 194: ok 16232 194: ok 16233 194: ok 16234 194: ok 16235 194: ok 16236 194: ok 16237 194: ok 16238 194: ok 16239 194: ok 16240 194: ok 16241 194: ok 16242 194: ok 16243 194: ok 16244 194: ok 16245 194: ok 16246 194: ok 16247 194: ok 16248 194: ok 16249 194: ok 16250 194: ok 16251 194: ok 16252 194: ok 16253 194: ok 16254 194: ok 16255 194: ok 16256 194: ok 16257 194: ok 16258 194: ok 16259 194: ok 16260 194: ok 16261 194: ok 16262 194: ok 16263 194: ok 16264 194: ok 16265 194: ok 16266 194: ok 16267 194: ok 16268 194: ok 16269 194: ok 16270 194: ok 16271 194: ok 16272 194: ok 16273 194: ok 16274 194: ok 16275 194: ok 16276 194: ok 16277 194: ok 16278 194: ok 16279 194: ok 16280 194: ok 16281 194: ok 16282 194: ok 16283 194: ok 16284 194: ok 16285 194: ok 16286 194: ok 16287 194: ok 16288 194: ok 16289 194: ok 16290 194: ok 16291 194: ok 16292 194: ok 16293 194: ok 16294 194: ok 16295 194: ok 16296 194: ok 16297 194: ok 16298 194: ok 16299 194: ok 16300 194: ok 16301 194: ok 16302 194: ok 16303 194: ok 16304 194: ok 16305 194: ok 16306 194: ok 16307 194: ok 16308 194: ok 16309 194: ok 16310 194: ok 16311 194: ok 16312 194: ok 16313 194: ok 16314 194: ok 16315 194: ok 16316 194: ok 16317 194: ok 16318 194: ok 16319 194: ok 16320 194: ok 16321 194: ok 16322 194: ok 16323 194: ok 16324 194: ok 16325 194: ok 16326 194: ok 16327 194: ok 16328 194: ok 16329 194: ok 16330 194: ok 16331 194: ok 16332 194: ok 16333 194: ok 16334 194: ok 16335 194: ok 16336 194: ok 16337 194: ok 16338 194: ok 16339 194: ok 16340 194: ok 16341 194: ok 16342 194: ok 16343 194: ok 16344 194: ok 16345 194: ok 16346 194: ok 16347 194: ok 16348 194: ok 16349 194: ok 16350 194: ok 16351 194: ok 16352 194: ok 16353 194: ok 16354 194: ok 16355 194: ok 16356 194: ok 16357 194: ok 16358 194: ok 16359 194: ok 16360 194: ok 16361 194: ok 16362 194: ok 16363 194: ok 16364 194: ok 16365 194: ok 16366 194: ok 16367 194: ok 16368 194: ok 16369 194: ok 16370 194: ok 16371 194: ok 16372 194: ok 16373 194: ok 16374 194: ok 16375 194: ok 16376 194: ok 16377 194: ok 16378 194: ok 16379 194: ok 16380 194: ok 16381 194: ok 16382 194: ok 16383 194: ok 16384 194: ok 16385 194: ok 16386 194: ok 16387 194: ok 16388 194: ok 16389 194: ok 16390 194: ok 16391 194: ok 16392 194: ok 16393 194: ok 16394 194: ok 16395 194: ok 16396 194: ok 16397 194: ok 16398 194: ok 16399 194: ok 16400 194: ok 16401 194: ok 16402 194: ok 16403 194: ok 16404 194: ok 16405 194: ok 16406 194: ok 16407 194: ok 16408 194: ok 16409 194: ok 16410 194: ok 16411 194: ok 16412 194: ok 16413 194: ok 16414 194: ok 16415 194: ok 16416 194: ok 16417 194: ok 16418 194: ok 16419 194: ok 16420 194: ok 16421 194: ok 16422 194: ok 16423 194: ok 16424 194: ok 16425 194: ok 16426 194: ok 16427 194: ok 16428 194: ok 16429 194: ok 16430 194: ok 16431 194: ok 16432 194: ok 16433 194: ok 16434 194: ok 16435 194: ok 16436 194: ok 16437 194: ok 16438 194: ok 16439 194: ok 16440 194: ok 16441 194: ok 16442 194: ok 16443 194: ok 16444 194: ok 16445 194: ok 16446 194: ok 16447 194: ok 16448 194: ok 16449 194: ok 16450 194: ok 16451 194: ok 16452 194: ok 16453 194: ok 16454 194: ok 16455 194: ok 16456 194: ok 16457 194: ok 16458 194: ok 16459 194: ok 16460 194: ok 16461 194: ok 16462 194: ok 16463 194: ok 16464 194: ok 16465 194: ok 16466 194: ok 16467 194: ok 16468 194: ok 16469 194: ok 16470 194: ok 16471 194: ok 16472 194: ok 16473 194: ok 16474 194: ok 16475 194: ok 16476 194: ok 16477 194: ok 16478 194: ok 16479 194: ok 16480 194: ok 16481 194: ok 16482 194: ok 16483 194: ok 16484 194: ok 16485 194: ok 16486 194: ok 16487 194: ok 16488 194: ok 16489 194: ok 16490 194: ok 16491 194: ok 16492 194: ok 16493 194: ok 16494 194: ok 16495 194: ok 16496 194: ok 16497 194: ok 16498 194: ok 16499 194: ok 16500 194: ok 16501 194: ok 16502 194: ok 16503 194: ok 16504 194: ok 16505 194: ok 16506 194: ok 16507 194: ok 16508 194: ok 16509 194: ok 16510 194: ok 16511 194: ok 16512 194: ok 16513 194: ok 16514 194: ok 16515 194: ok 16516 194: ok 16517 194: ok 16518 194: ok 16519 194: ok 16520 194: ok 16521 194: ok 16522 194: ok 16523 194: ok 16524 194: ok 16525 194: ok 16526 194: ok 16527 194: ok 16528 194: ok 16529 194: ok 16530 194: ok 16531 194: ok 16532 194: ok 16533 194: ok 16534 194: ok 16535 194: ok 16536 194: ok 16537 194: ok 16538 194: ok 16539 194: ok 16540 194: ok 16541 194: ok 16542 194: ok 16543 194: ok 16544 194: ok 16545 194: ok 16546 194: ok 16547 194: ok 16548 194: ok 16549 194: ok 16550 194: ok 16551 194: ok 16552 194: ok 16553 194: ok 16554 194: ok 16555 194: ok 16556 194: ok 16557 194: ok 16558 194: ok 16559 194: ok 16560 194: ok 16561 194: ok 16562 194: ok 16563 194: ok 16564 194: ok 16565 194: ok 16566 194: ok 16567 194: ok 16568 194: ok 16569 194: ok 16570 194: ok 16571 194: ok 16572 194: ok 16573 194: ok 16574 194: ok 16575 194: ok 16576 194: ok 16577 194: ok 16578 194: ok 16579 194: ok 16580 194: ok 16581 194: ok 16582 194: ok 16583 194: ok 16584 194: ok 16585 194: ok 16586 194: ok 16587 194: ok 16588 194: ok 16589 194: ok 16590 194: ok 16591 194: ok 16592 194: ok 16593 194: ok 16594 194: ok 16595 194: ok 16596 194: ok 16597 194: ok 16598 194: ok 16599 194: ok 16600 194: ok 16601 194: ok 16602 194: ok 16603 194: ok 16604 194: ok 16605 194: ok 16606 194: ok 16607 194: ok 16608 194: ok 16609 194: ok 16610 194: ok 16611 194: ok 16612 194: ok 16613 194: ok 16614 194: ok 16615 194: ok 16616 194: ok 16617 194: ok 16618 194: ok 16619 194: ok 16620 194: ok 16621 194: ok 16622 194: ok 16623 194: ok 16624 194: ok 16625 194: ok 16626 194: ok 16627 194: ok 16628 194: ok 16629 194: ok 16630 194: ok 16631 194: ok 16632 194: ok 16633 194: ok 16634 194: ok 16635 194: ok 16636 194: ok 16637 194: ok 16638 194: ok 16639 194: ok 16640 194: ok 16641 194: ok 16642 194: ok 16643 194: ok 16644 194: ok 16645 194: ok 16646 194: ok 16647 194: ok 16648 194: ok 16649 194: ok 16650 194: ok 16651 194: ok 16652 194: ok 16653 194: ok 16654 194: ok 16655 194: ok 16656 194: ok 16657 194: ok 16658 194: ok 16659 194: ok 16660 194: ok 16661 194: ok 16662 194: ok 16663 194: ok 16664 194: ok 16665 194: ok 16666 194: ok 16667 194: ok 16668 194: ok 16669 194: ok 16670 194: ok 16671 194: ok 16672 194: ok 16673 194: ok 16674 194: ok 16675 194: ok 16676 194: ok 16677 194: ok 16678 194: ok 16679 194: ok 16680 194: ok 16681 194: ok 16682 194: ok 16683 194: ok 16684 194: ok 16685 194: ok 16686 194: ok 16687 194: ok 16688 194: ok 16689 194: ok 16690 194: ok 16691 194: ok 16692 194: ok 16693 194: ok 16694 194: ok 16695 194: ok 16696 194: ok 16697 194: ok 16698 194: ok 16699 194: ok 16700 194: ok 16701 194: ok 16702 194: ok 16703 194: ok 16704 194: ok 16705 194: ok 16706 194: ok 16707 194: ok 16708 194: ok 16709 194: ok 16710 194: ok 16711 194: ok 16712 194: ok 16713 194: ok 16714 194: ok 16715 194: ok 16716 194: ok 16717 194: ok 16718 194: ok 16719 194: ok 16720 194: ok 16721 194: ok 16722 194: ok 16723 194: ok 16724 194: ok 16725 194: ok 16726 194: ok 16727 194: ok 16728 194: ok 16729 194: ok 16730 194: ok 16731 194: ok 16732 194: ok 16733 194: ok 16734 194: ok 16735 194: ok 16736 194: ok 16737 194: ok 16738 194: ok 16739 194: ok 16740 194: ok 16741 194: ok 16742 194: ok 16743 194: ok 16744 194: ok 16745 194: ok 16746 194: ok 16747 194: ok 16748 194: ok 16749 194: ok 16750 194: ok 16751 194: ok 16752 194: ok 16753 194: ok 16754 194: ok 16755 194: ok 16756 194: ok 16757 194: ok 16758 194: ok 16759 194: ok 16760 194: ok 16761 194: ok 16762 194: ok 16763 194: ok 16764 194: ok 16765 194: ok 16766 194: ok 16767 194: ok 16768 194: ok 16769 194: ok 16770 194: ok 16771 194: ok 16772 194: ok 16773 194: ok 16774 194: ok 16775 194: ok 16776 194: ok 16777 194: ok 16778 194: ok 16779 194: ok 16780 194: ok 16781 194: ok 16782 194: ok 16783 194: ok 16784 194: ok 16785 194: ok 16786 194: ok 16787 194: ok 16788 194: ok 16789 194: ok 16790 194: ok 16791 194: ok 16792 194: ok 16793 194: ok 16794 194: ok 16795 194: ok 16796 194: ok 16797 194: ok 16798 194: ok 16799 194: ok 16800 194: ok 16801 194: ok 16802 194: ok 16803 194: ok 16804 194: ok 16805 194: ok 16806 194: ok 16807 194: ok 16808 194: ok 16809 194: ok 16810 194: ok 16811 194: ok 16812 194: ok 16813 194: ok 16814 194: ok 16815 194: ok 16816 194: ok 16817 194: ok 16818 194: ok 16819 194: ok 16820 194: ok 16821 194: ok 16822 194: ok 16823 194: ok 16824 194: ok 16825 194: ok 16826 194: ok 16827 194: ok 16828 194: ok 16829 194: ok 16830 194: ok 16831 194: ok 16832 194: ok 16833 194: ok 16834 194: ok 16835 194: ok 16836 194: ok 16837 194: ok 16838 194: ok 16839 194: ok 16840 194: ok 16841 194: ok 16842 194: ok 16843 194: ok 16844 194: ok 16845 194: ok 16846 194: ok 16847 194: ok 16848 194: ok 16849 194: ok 16850 194: ok 16851 194: ok 16852 194: ok 16853 194: ok 16854 194: ok 16855 194: ok 16856 194: ok 16857 194: ok 16858 194: ok 16859 194: ok 16860 194: ok 16861 194: ok 16862 194: ok 16863 194: ok 16864 194: ok 16865 194: ok 16866 194: ok 16867 194: ok 16868 194: ok 16869 194: ok 16870 194: ok 16871 194: ok 16872 194: ok 16873 194: ok 16874 194: ok 16875 194: ok 16876 194: ok 16877 194: ok 16878 194: ok 16879 194: ok 16880 194: ok 16881 194: ok 16882 194: ok 16883 194: ok 16884 194: ok 16885 194: ok 16886 194: ok 16887 194: ok 16888 194: ok 16889 194: ok 16890 194: ok 16891 194: ok 16892 194: ok 16893 194: ok 16894 194: ok 16895 194: ok 16896 194: ok 16897 194: ok 16898 194: ok 16899 194: ok 16900 194: ok 16901 194: ok 16902 194: ok 16903 194: ok 16904 194: ok 16905 194: ok 16906 194: ok 16907 194: ok 16908 194: ok 16909 194: ok 16910 194: ok 16911 194: ok 16912 194: ok 16913 194: ok 16914 194: ok 16915 194: ok 16916 194: ok 16917 194: ok 16918 194: ok 16919 194: ok 16920 194: ok 16921 194: ok 16922 194: ok 16923 194: ok 16924 194: ok 16925 194: ok 16926 194: ok 16927 194: ok 16928 194: ok 16929 194: ok 16930 194: ok 16931 194: ok 16932 194: ok 16933 194: ok 16934 194: ok 16935 194: ok 16936 194: ok 16937 194: ok 16938 194: ok 16939 194: ok 16940 194: ok 16941 194: ok 16942 194: ok 16943 194: ok 16944 194: ok 16945 194: ok 16946 194: ok 16947 194: ok 16948 194: ok 16949 194: ok 16950 194: ok 16951 194: ok 16952 194: ok 16953 194: ok 16954 194: ok 16955 194: ok 16956 194: ok 16957 194: ok 16958 194: ok 16959 194: ok 16960 194: ok 16961 194: ok 16962 194: ok 16963 194: ok 16964 194: ok 16965 194: ok 16966 194: ok 16967 194: ok 16968 194: ok 16969 194: ok 16970 194: ok 16971 194: ok 16972 194: ok 16973 194: ok 16974 194: ok 16975 194: ok 16976 194: ok 16977 194: ok 16978 194: ok 16979 194: ok 16980 194: ok 16981 194: ok 16982 194: ok 16983 194: ok 16984 194: ok 16985 194: ok 16986 194: ok 16987 194: ok 16988 194: ok 16989 194: ok 16990 194: ok 16991 194: ok 16992 194: ok 16993 194: ok 16994 194: ok 16995 194: ok 16996 194: ok 16997 194: ok 16998 194: ok 16999 194: ok 17000 194: ok 17001 194: ok 17002 194: ok 17003 194: ok 17004 194: ok 17005 194: ok 17006 194: ok 17007 194: ok 17008 194: ok 17009 194: ok 17010 194: ok 17011 194: ok 17012 194: ok 17013 194: ok 17014 194: ok 17015 194: ok 17016 194: ok 17017 194: ok 17018 194: ok 17019 194: ok 17020 194: ok 17021 194: ok 17022 194: ok 17023 194: ok 17024 194: ok 17025 194: ok 17026 194: ok 17027 194: ok 17028 194: ok 17029 194: ok 17030 194: ok 17031 194: ok 17032 194: ok 17033 194: ok 17034 194: ok 17035 194: ok 17036 194: ok 17037 194: ok 17038 194: ok 17039 194: ok 17040 194: ok 17041 194: ok 17042 194: ok 17043 194: ok 17044 194: ok 17045 194: ok 17046 194: ok 17047 194: ok 17048 194: ok 17049 194: ok 17050 194: ok 17051 194: ok 17052 194: ok 17053 194: ok 17054 194: ok 17055 194: ok 17056 194: ok 17057 194: ok 17058 194: ok 17059 194: ok 17060 194: ok 17061 194: ok 17062 194: ok 17063 194: ok 17064 194: ok 17065 194: ok 17066 194: ok 17067 194: ok 17068 194: ok 17069 194: ok 17070 194: ok 17071 194: ok 17072 194: ok 17073 194: ok 17074 194: ok 17075 194: ok 17076 194: ok 17077 194: ok 17078 194: ok 17079 194: ok 17080 194: ok 17081 194: ok 17082 194: ok 17083 194: ok 17084 194: ok 17085 194: ok 17086 194: ok 17087 194: ok 17088 194: ok 17089 194: ok 17090 194: ok 17091 194: ok 17092 194: ok 17093 194: ok 17094 194: ok 17095 194: ok 17096 194: ok 17097 194: ok 17098 194: ok 17099 194: ok 17100 194: ok 17101 194: ok 17102 194: ok 17103 194: ok 17104 194: ok 17105 194: ok 17106 194: ok 17107 194: ok 17108 194: ok 17109 194: ok 17110 194: ok 17111 194: ok 17112 194: ok 17113 194: ok 17114 194: ok 17115 194: ok 17116 194: ok 17117 194: ok 17118 194: ok 17119 194: ok 17120 194: ok 17121 194: ok 17122 194: ok 17123 194: ok 17124 194: ok 17125 194: ok 17126 194: ok 17127 194: ok 17128 194: ok 17129 194: ok 17130 194: ok 17131 194: ok 17132 194: ok 17133 194: ok 17134 194: ok 17135 194: ok 17136 194: ok 17137 194: ok 17138 194: ok 17139 194: ok 17140 194: ok 17141 194: ok 17142 194: ok 17143 194: ok 17144 194: ok 17145 194: ok 17146 194: ok 17147 194: ok 17148 194: ok 17149 194: ok 17150 194: ok 17151 194: ok 17152 194: ok 17153 194: ok 17154 194: ok 17155 194: ok 17156 194: ok 17157 194: ok 17158 194: ok 17159 194: ok 17160 194: ok 17161 194: ok 17162 194: ok 17163 194: ok 17164 194: ok 17165 194: ok 17166 194: ok 17167 194: ok 17168 194: ok 17169 194: ok 17170 194: ok 17171 194: ok 17172 194: ok 17173 194: ok 17174 194: ok 17175 194: ok 17176 194: ok 17177 194: ok 17178 194: ok 17179 194: ok 17180 194: ok 17181 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ok 17253 194: ok 17254 194: ok 17255 194: ok 17256 194: ok 17257 194: ok 17258 194: ok 17259 194: ok 17260 194: ok 17261 194: ok 17262 194: ok 17263 194: ok 17264 194: ok 17265 194: ok 17266 194: ok 17267 194: ok 17268 194: ok 17269 194: ok 17270 194: ok 17271 194: ok 17272 194: ok 17273 194: ok 17274 194: ok 17275 194: ok 17276 194: ok 17277 194: ok 17278 194: ok 17279 194: ok 17280 194: ok 17281 194: ok 17282 194: ok 17283 194: ok 17284 194: ok 17285 194: ok 17286 194: ok 17287 194: ok 17288 194: ok 17289 194: ok 17290 194: ok 17291 194: ok 17292 194: ok 17293 194: ok 17294 194: ok 17295 194: ok 17296 194: ok 17297 194: ok 17298 194: ok 17299 194: ok 17300 194: ok 17301 194: ok 17302 194: ok 17303 194: ok 17304 194: ok 17305 194: ok 17306 194: ok 17307 194: ok 17308 194: ok 17309 194: ok 17310 194: ok 17311 194: ok 17312 194: ok 17313 194: ok 17314 194: ok 17315 194: ok 17316 194: ok 17317 194: ok 17318 194: ok 17319 194: ok 17320 194: ok 17321 194: ok 17322 194: ok 17323 194: ok 17324 194: ok 17325 194: ok 17326 194: ok 17327 194: ok 17328 194: ok 17329 194: ok 17330 194: ok 17331 194: ok 17332 194: ok 17333 194: ok 17334 194: ok 17335 194: ok 17336 194: ok 17337 194: ok 17338 194: ok 17339 194: ok 17340 194: ok 17341 194: ok 17342 194: ok 17343 194: ok 17344 194: ok 17345 194: ok 17346 194: ok 17347 194: ok 17348 194: ok 17349 194: ok 17350 194: ok 17351 194: ok 17352 194: ok 17353 194: ok 17354 194: ok 17355 194: ok 17356 194: ok 17357 194: ok 17358 194: ok 17359 194: ok 17360 194: ok 17361 194: ok 17362 194: ok 17363 194: ok 17364 194: ok 17365 194: ok 17366 194: ok 17367 194: ok 17368 194: ok 17369 194: ok 17370 194: ok 17371 194: ok 17372 194: ok 17373 194: ok 17374 194: ok 17375 194: ok 17376 194: ok 17377 194: ok 17378 194: ok 17379 194: ok 17380 194: ok 17381 194: ok 17382 194: ok 17383 194: ok 17384 194: ok 17385 194: ok 17386 194: ok 17387 194: ok 17388 194: ok 17389 194: ok 17390 194: ok 17391 194: ok 17392 194: ok 17393 194: ok 17394 194: ok 17395 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ok 17467 194: ok 17468 194: ok 17469 194: ok 17470 194: ok 17471 194: ok 17472 194: ok 17473 194: ok 17474 194: ok 17475 194: ok 17476 194: ok 17477 194: ok 17478 194: ok 17479 194: ok 17480 194: ok 17481 194: ok 17482 194: ok 17483 194: ok 17484 194: ok 17485 194: ok 17486 194: ok 17487 194: ok 17488 194: ok 17489 194: ok 17490 194: ok 17491 194: ok 17492 194: ok 17493 194: ok 17494 194: ok 17495 194: ok 17496 194: ok 17497 194: ok 17498 194: ok 17499 194: ok 17500 194: ok 17501 194: ok 17502 194: ok 17503 194: ok 17504 194: ok 17505 194: ok 17506 194: ok 17507 194: ok 17508 194: ok 17509 194: ok 17510 194: ok 17511 194: ok 17512 194: ok 17513 194: ok 17514 194: ok 17515 194: ok 17516 194: ok 17517 194: ok 17518 194: ok 17519 194: ok 17520 194: ok 17521 194: ok 17522 194: ok 17523 194: ok 17524 194: ok 17525 194: ok 17526 194: ok 17527 194: ok 17528 194: ok 17529 194: ok 17530 194: ok 17531 194: ok 17532 194: ok 17533 194: ok 17534 194: ok 17535 194: ok 17536 194: ok 17537 194: ok 17538 194: ok 17539 194: ok 17540 194: ok 17541 194: ok 17542 194: ok 17543 194: ok 17544 194: ok 17545 194: ok 17546 194: ok 17547 194: ok 17548 194: ok 17549 194: ok 17550 194: ok 17551 194: ok 17552 194: ok 17553 194: ok 17554 194: ok 17555 194: ok 17556 194: ok 17557 194: ok 17558 194: ok 17559 194: ok 17560 194: ok 17561 194: ok 17562 194: ok 17563 194: ok 17564 194: ok 17565 194: ok 17566 194: ok 17567 194: ok 17568 194: ok 17569 194: ok 17570 194: ok 17571 194: ok 17572 194: ok 17573 194: ok 17574 194: ok 17575 194: ok 17576 194: ok 17577 194: ok 17578 194: ok 17579 194: ok 17580 194: ok 17581 194: ok 17582 194: ok 17583 194: ok 17584 194: ok 17585 194: ok 17586 194: ok 17587 194: ok 17588 194: ok 17589 194: ok 17590 194: ok 17591 194: ok 17592 194: ok 17593 194: ok 17594 194: ok 17595 194: ok 17596 194: ok 17597 194: ok 17598 194: ok 17599 194: ok 17600 194: ok 17601 194: ok 17602 194: ok 17603 194: ok 17604 194: ok 17605 194: ok 17606 194: ok 17607 194: ok 17608 194: ok 17609 194: ok 17610 194: ok 17611 194: ok 17612 194: ok 17613 194: ok 17614 194: ok 17615 194: ok 17616 194: ok 17617 194: ok 17618 194: ok 17619 194: ok 17620 194: ok 17621 194: ok 17622 194: ok 17623 194: ok 17624 194: ok 17625 194: ok 17626 194: ok 17627 194: ok 17628 194: ok 17629 194: ok 17630 194: ok 17631 194: ok 17632 194: ok 17633 194: ok 17634 194: ok 17635 194: ok 17636 194: ok 17637 194: ok 17638 194: ok 17639 194: ok 17640 194: ok 17641 194: ok 17642 194: ok 17643 194: ok 17644 194: ok 17645 194: ok 17646 194: ok 17647 194: ok 17648 194: ok 17649 194: ok 17650 194: ok 17651 194: ok 17652 194: ok 17653 194: ok 17654 194: ok 17655 194: ok 17656 194: ok 17657 194: ok 17658 194: ok 17659 194: ok 17660 194: ok 17661 194: ok 17662 194: ok 17663 194: ok 17664 194: ok 17665 194: ok 17666 194: ok 17667 194: ok 17668 194: ok 17669 194: ok 17670 194: ok 17671 194: ok 17672 194: ok 17673 194: ok 17674 194: ok 17675 194: ok 17676 194: ok 17677 194: ok 17678 194: ok 17679 194: ok 17680 194: ok 17681 194: ok 17682 194: ok 17683 194: ok 17684 194: ok 17685 194: ok 17686 194: ok 17687 194: ok 17688 194: ok 17689 194: ok 17690 194: ok 17691 194: ok 17692 194: ok 17693 194: ok 17694 194: ok 17695 194: ok 17696 194: ok 17697 194: ok 17698 194: ok 17699 194: ok 17700 194: ok 17701 194: ok 17702 194: ok 17703 194: ok 17704 194: ok 17705 194: ok 17706 194: ok 17707 194: ok 17708 194: ok 17709 194: ok 17710 194: ok 17711 194: ok 17712 194: ok 17713 194: ok 17714 194: ok 17715 194: ok 17716 194: ok 17717 194: ok 17718 194: ok 17719 194: ok 17720 194: ok 17721 194: ok 17722 194: ok 17723 194: ok 17724 194: ok 17725 194: ok 17726 194: ok 17727 194: ok 17728 194: ok 17729 194: ok 17730 194: ok 17731 194: ok 17732 194: ok 17733 194: ok 17734 194: ok 17735 194: ok 17736 194: ok 17737 194: ok 17738 194: ok 17739 194: ok 17740 194: ok 17741 194: ok 17742 194: ok 17743 194: ok 17744 194: ok 17745 194: ok 17746 194: ok 17747 194: ok 17748 194: ok 17749 194: ok 17750 194: ok 17751 194: ok 17752 194: ok 17753 194: ok 17754 194: ok 17755 194: ok 17756 194: ok 17757 194: ok 17758 194: ok 17759 194: ok 17760 194: ok 17761 194: ok 17762 194: ok 17763 194: ok 17764 194: ok 17765 194: ok 17766 194: ok 17767 194: ok 17768 194: ok 17769 194: ok 17770 194: ok 17771 194: ok 17772 194: ok 17773 194: ok 17774 194: ok 17775 194: ok 17776 194: ok 17777 194: ok 17778 194: ok 17779 194: ok 17780 194: ok 17781 194: ok 17782 194: ok 17783 194: ok 17784 194: ok 17785 194: ok 17786 194: ok 17787 194: ok 17788 194: ok 17789 194: ok 17790 194: ok 17791 194: ok 17792 194: ok 17793 194: ok 17794 194: ok 17795 194: ok 17796 194: ok 17797 194: ok 17798 194: ok 17799 194: ok 17800 194: ok 17801 194: ok 17802 194: ok 17803 194: ok 17804 194: ok 17805 194: ok 17806 194: ok 17807 194: ok 17808 194: ok 17809 194: ok 17810 194: ok 17811 194: ok 17812 194: ok 17813 194: ok 17814 194: ok 17815 194: ok 17816 194: ok 17817 194: ok 17818 194: ok 17819 194: ok 17820 194: ok 17821 194: ok 17822 194: ok 17823 194: ok 17824 194: ok 17825 194: ok 17826 194: ok 17827 194: ok 17828 194: ok 17829 194: ok 17830 194: ok 17831 194: ok 17832 194: ok 17833 194: ok 17834 194: ok 17835 194: ok 17836 194: ok 17837 194: ok 17838 194: ok 17839 194: ok 17840 194: ok 17841 194: ok 17842 194: ok 17843 194: ok 17844 194: ok 17845 194: ok 17846 194: ok 17847 194: ok 17848 194: ok 17849 194: ok 17850 194: ok 17851 194: ok 17852 194: ok 17853 194: ok 17854 194: ok 17855 194: ok 17856 194: ok 17857 194: ok 17858 194: ok 17859 194: ok 17860 194: ok 17861 194: ok 17862 194: ok 17863 194: ok 17864 194: ok 17865 194: ok 17866 194: ok 17867 194: ok 17868 194: ok 17869 194: ok 17870 194: ok 17871 194: ok 17872 194: ok 17873 194: ok 17874 194: ok 17875 194: ok 17876 194: ok 17877 194: ok 17878 194: ok 17879 194: ok 17880 194: ok 17881 194: ok 17882 194: ok 17883 194: ok 17884 194: ok 17885 194: ok 17886 194: ok 17887 194: ok 17888 194: ok 17889 194: ok 17890 194: ok 17891 194: ok 17892 194: ok 17893 194: ok 17894 194: ok 17895 194: ok 17896 194: ok 17897 194: ok 17898 194: ok 17899 194: ok 17900 194: ok 17901 194: ok 17902 194: ok 17903 194: ok 17904 194: ok 17905 194: ok 17906 194: ok 17907 194: ok 17908 194: ok 17909 194: ok 17910 194: ok 17911 194: ok 17912 194: ok 17913 194: ok 17914 194: ok 17915 194: ok 17916 194: ok 17917 194: ok 17918 194: ok 17919 194: ok 17920 194: ok 17921 194: ok 17922 194: ok 17923 194: ok 17924 194: ok 17925 194: ok 17926 194: ok 17927 194: ok 17928 194: ok 17929 194: ok 17930 194: ok 17931 194: ok 17932 194: ok 17933 194: ok 17934 194: ok 17935 194: ok 17936 194: ok 17937 194: ok 17938 194: ok 17939 194: ok 17940 194: ok 17941 194: ok 17942 194: ok 17943 194: ok 17944 194: ok 17945 194: ok 17946 194: ok 17947 194: ok 17948 194: ok 17949 194: ok 17950 194: ok 17951 194: ok 17952 194: ok 17953 194: ok 17954 194: ok 17955 194: ok 17956 194: ok 17957 194: ok 17958 194: ok 17959 194: ok 17960 194: ok 17961 194: ok 17962 194: ok 17963 194: ok 17964 194: ok 17965 194: ok 17966 194: ok 17967 194: ok 17968 194: ok 17969 194: ok 17970 194: ok 17971 194: ok 17972 194: ok 17973 194: ok 17974 194: ok 17975 194: ok 17976 194: ok 17977 194: ok 17978 194: ok 17979 194: ok 17980 194: ok 17981 194: ok 17982 194: ok 17983 194: ok 17984 194: ok 17985 194: ok 17986 194: ok 17987 194: ok 17988 194: ok 17989 194: ok 17990 194: ok 17991 194: ok 17992 194: ok 17993 194: ok 17994 194: ok 17995 194: ok 17996 194: ok 17997 194: ok 17998 194: ok 17999 194: ok 18000 194: ok 18001 194: ok 18002 194: ok 18003 194: ok 18004 194: ok 18005 194: ok 18006 194: ok 18007 194: ok 18008 194: ok 18009 194: ok 18010 194: ok 18011 194: ok 18012 194: ok 18013 194: ok 18014 194: ok 18015 194: ok 18016 194: ok 18017 194: ok 18018 194: ok 18019 194: ok 18020 194: ok 18021 194: ok 18022 194: ok 18023 194: ok 18024 194: ok 18025 194: ok 18026 194: ok 18027 194: ok 18028 194: ok 18029 194: ok 18030 194: ok 18031 194: ok 18032 194: ok 18033 194: ok 18034 194: ok 18035 194: ok 18036 194: ok 18037 194: ok 18038 194: ok 18039 194: ok 18040 194: ok 18041 194: ok 18042 194: ok 18043 194: ok 18044 194: ok 18045 194: ok 18046 194: ok 18047 194: ok 18048 194: ok 18049 194: ok 18050 194: ok 18051 194: ok 18052 194: ok 18053 194: ok 18054 194: ok 18055 194: ok 18056 194: ok 18057 194: ok 18058 194: ok 18059 194: ok 18060 194: ok 18061 194: ok 18062 194: ok 18063 194: ok 18064 194: ok 18065 194: ok 18066 194: ok 18067 194: ok 18068 194: ok 18069 194: ok 18070 194: ok 18071 194: ok 18072 194: ok 18073 194: ok 18074 194: ok 18075 194: ok 18076 194: ok 18077 194: ok 18078 194: ok 18079 194: ok 18080 194: ok 18081 194: ok 18082 194: ok 18083 194: ok 18084 194: ok 18085 194: ok 18086 194: ok 18087 194: ok 18088 194: ok 18089 194: ok 18090 194: ok 18091 194: ok 18092 194: ok 18093 194: ok 18094 194: ok 18095 194: ok 18096 194: ok 18097 194: ok 18098 194: ok 18099 194: ok 18100 194: ok 18101 194: ok 18102 194: ok 18103 194: ok 18104 194: ok 18105 194: ok 18106 194: ok 18107 194: ok 18108 194: ok 18109 194: ok 18110 194: ok 18111 194: ok 18112 194: ok 18113 194: ok 18114 194: ok 18115 194: ok 18116 194: ok 18117 194: ok 18118 194: ok 18119 194: ok 18120 194: ok 18121 194: ok 18122 194: ok 18123 194: ok 18124 194: ok 18125 194: ok 18126 194: ok 18127 194: ok 18128 194: ok 18129 194: ok 18130 194: ok 18131 194: ok 18132 194: ok 18133 194: ok 18134 194: ok 18135 194: ok 18136 194: ok 18137 194: ok 18138 194: ok 18139 194: ok 18140 194: ok 18141 194: ok 18142 194: ok 18143 194: ok 18144 194: ok 18145 194: ok 18146 194: ok 18147 194: ok 18148 194: ok 18149 194: ok 18150 194: ok 18151 194: ok 18152 194: ok 18153 194: ok 18154 194: ok 18155 194: ok 18156 194: ok 18157 194: ok 18158 194: ok 18159 194: ok 18160 194: ok 18161 194: ok 18162 194: ok 18163 194: ok 18164 194: ok 18165 194: ok 18166 194: ok 18167 194: ok 18168 194: ok 18169 194: ok 18170 194: ok 18171 194: ok 18172 194: ok 18173 194: ok 18174 194: ok 18175 194: ok 18176 194: ok 18177 194: ok 18178 194: ok 18179 194: ok 18180 194: ok 18181 194: ok 18182 194: ok 18183 194: ok 18184 194: ok 18185 194: ok 18186 194: ok 18187 194: ok 18188 194: ok 18189 194: ok 18190 194: ok 18191 194: ok 18192 194: ok 18193 194: ok 18194 194: ok 18195 194: ok 18196 194: ok 18197 194: ok 18198 194: ok 18199 194: ok 18200 194: ok 18201 194: ok 18202 194: ok 18203 194: ok 18204 194: ok 18205 194: ok 18206 194: ok 18207 194: ok 18208 194: ok 18209 194: ok 18210 194: ok 18211 194: ok 18212 194: ok 18213 194: ok 18214 194: ok 18215 194: ok 18216 194: ok 18217 194: ok 18218 194: ok 18219 194: ok 18220 194: ok 18221 194: ok 18222 194: ok 18223 194: ok 18224 194: ok 18225 194: ok 18226 194: ok 18227 194: ok 18228 194: ok 18229 194: ok 18230 194: ok 18231 194: ok 18232 194: ok 18233 194: ok 18234 194: ok 18235 194: ok 18236 194: ok 18237 194: ok 18238 194: ok 18239 194: ok 18240 194: ok 18241 194: ok 18242 194: ok 18243 194: ok 18244 194: ok 18245 194: ok 18246 194: ok 18247 194: ok 18248 194: ok 18249 194: ok 18250 194: ok 18251 194: ok 18252 194: ok 18253 194: ok 18254 194: ok 18255 194: ok 18256 194: ok 18257 194: ok 18258 194: ok 18259 194: ok 18260 194: ok 18261 194: ok 18262 194: ok 18263 194: ok 18264 194: ok 18265 194: ok 18266 194: ok 18267 194: ok 18268 194: ok 18269 194: ok 18270 194: ok 18271 194: ok 18272 194: ok 18273 194: ok 18274 194: ok 18275 194: ok 18276 194: ok 18277 194: ok 18278 194: ok 18279 194: ok 18280 194: ok 18281 194: ok 18282 194: ok 18283 194: ok 18284 194: ok 18285 194: ok 18286 194: ok 18287 194: ok 18288 194: ok 18289 194: ok 18290 194: ok 18291 194: ok 18292 194: ok 18293 194: ok 18294 194: ok 18295 194: ok 18296 194: ok 18297 194: ok 18298 194: ok 18299 194: ok 18300 194: ok 18301 194: ok 18302 194: ok 18303 194: ok 18304 194: ok 18305 194: ok 18306 194: ok 18307 194: ok 18308 194: ok 18309 194: ok 18310 194: ok 18311 194: ok 18312 194: ok 18313 194: ok 18314 194: ok 18315 194: ok 18316 194: ok 18317 194: ok 18318 194: ok 18319 194: ok 18320 194: ok 18321 194: ok 18322 194: ok 18323 194: ok 18324 194: ok 18325 194: ok 18326 194: ok 18327 194: ok 18328 194: ok 18329 194: ok 18330 194: ok 18331 194: ok 18332 194: ok 18333 194: ok 18334 194: ok 18335 194: ok 18336 194: ok 18337 194: ok 18338 194: ok 18339 194: ok 18340 194: ok 18341 194: ok 18342 194: ok 18343 194: ok 18344 194: ok 18345 194: ok 18346 194: ok 18347 194: ok 18348 194: ok 18349 194: ok 18350 194: ok 18351 194: ok 18352 194: ok 18353 194: ok 18354 194: ok 18355 194: ok 18356 194: ok 18357 194: ok 18358 194: ok 18359 194: ok 18360 194: ok 18361 194: ok 18362 194: ok 18363 194: ok 18364 194: ok 18365 194: ok 18366 194: ok 18367 194: ok 18368 194: ok 18369 194: ok 18370 194: ok 18371 194: ok 18372 194: ok 18373 194: ok 18374 194: ok 18375 194: ok 18376 194: ok 18377 194: ok 18378 194: ok 18379 194: ok 18380 194: ok 18381 194: ok 18382 194: ok 18383 194: ok 18384 194: ok 18385 194: ok 18386 194: ok 18387 194: ok 18388 194: ok 18389 194: ok 18390 194: ok 18391 194: ok 18392 194: ok 18393 194: ok 18394 194: ok 18395 194: ok 18396 194: ok 18397 194: ok 18398 194: ok 18399 194: ok 18400 194: ok 18401 194: ok 18402 194: ok 18403 194: ok 18404 194: ok 18405 194: ok 18406 194: ok 18407 194: ok 18408 194: ok 18409 194: ok 18410 194: ok 18411 194: ok 18412 194: ok 18413 194: ok 18414 194: ok 18415 194: ok 18416 194: ok 18417 194: ok 18418 194: ok 18419 194: ok 18420 194: ok 18421 194: ok 18422 194: ok 18423 194: ok 18424 194: ok 18425 194: ok 18426 194: ok 18427 194: ok 18428 194: ok 18429 194: ok 18430 194: ok 18431 194: ok 18432 194: ok 18433 194: ok 18434 194: ok 18435 194: ok 18436 194: ok 18437 194: ok 18438 194: ok 18439 194: ok 18440 194: ok 18441 194: ok 18442 194: ok 18443 194: ok 18444 194: ok 18445 194: ok 18446 194: ok 18447 194: ok 18448 194: ok 18449 194: ok 18450 194: ok 18451 194: ok 18452 194: ok 18453 194: ok 18454 194: ok 18455 194: ok 18456 194: ok 18457 194: ok 18458 194: ok 18459 194: ok 18460 194: ok 18461 194: ok 18462 194: ok 18463 194: ok 18464 194: ok 18465 194: ok 18466 194: ok 18467 194: ok 18468 194: ok 18469 194: ok 18470 194: ok 18471 194: ok 18472 194: ok 18473 194: ok 18474 194: ok 18475 194: ok 18476 194: ok 18477 194: ok 18478 194: ok 18479 194: ok 18480 194: ok 18481 194: ok 18482 194: ok 18483 194: ok 18484 194: ok 18485 194: ok 18486 194: ok 18487 194: ok 18488 194: ok 18489 194: ok 18490 194: ok 18491 194: ok 18492 194: ok 18493 194: ok 18494 194: ok 18495 194: ok 18496 194: ok 18497 194: ok 18498 194: ok 18499 194: ok 18500 194: ok 18501 194: ok 18502 194: ok 18503 194: ok 18504 194: ok 18505 194: ok 18506 194: ok 18507 194: ok 18508 194: ok 18509 194: ok 18510 194: ok 18511 194: ok 18512 194: ok 18513 194: ok 18514 194: ok 18515 194: ok 18516 194: ok 18517 194: ok 18518 194: ok 18519 194: ok 18520 194: ok 18521 194: ok 18522 194: ok 18523 194: ok 18524 194: ok 18525 194: ok 18526 194: ok 18527 194: ok 18528 194: ok 18529 194: ok 18530 194: ok 18531 194: ok 18532 194: ok 18533 194: ok 18534 194: ok 18535 194: ok 18536 194: ok 18537 194: ok 18538 194: ok 18539 194: ok 18540 194: ok 18541 194: ok 18542 194: ok 18543 194: ok 18544 194: ok 18545 194: ok 18546 194: ok 18547 194: ok 18548 194: ok 18549 194: ok 18550 194: ok 18551 194: ok 18552 194: ok 18553 194: ok 18554 194: ok 18555 194: ok 18556 194: ok 18557 194: ok 18558 194: ok 18559 194: ok 18560 194: ok 18561 194: ok 18562 194: ok 18563 194: ok 18564 194: ok 18565 194: ok 18566 194: ok 18567 194: ok 18568 194: ok 18569 194: ok 18570 194: ok 18571 194: ok 18572 194: ok 18573 194: ok 18574 194: ok 18575 194: ok 18576 194: ok 18577 194: ok 18578 194: ok 18579 194: ok 18580 194: ok 18581 194: ok 18582 194: ok 18583 194: ok 18584 194: ok 18585 194: ok 18586 194: ok 18587 194: ok 18588 194: ok 18589 194: ok 18590 194: ok 18591 194: ok 18592 194: ok 18593 194: ok 18594 194: ok 18595 194: ok 18596 194: ok 18597 194: ok 18598 194: ok 18599 194: ok 18600 194: ok 18601 194: ok 18602 194: ok 18603 194: ok 18604 194: ok 18605 194: ok 18606 194: ok 18607 194: ok 18608 194: ok 18609 194: ok 18610 194: ok 18611 194: ok 18612 194: ok 18613 194: ok 18614 194: ok 18615 194: ok 18616 194: ok 18617 194: ok 18618 194: ok 18619 194: ok 18620 194: ok 18621 194: ok 18622 194: ok 18623 194: ok 18624 194: ok 18625 194: ok 18626 194: ok 18627 194: ok 18628 194: ok 18629 194: ok 18630 194: ok 18631 194: ok 18632 194: ok 18633 194: ok 18634 194: ok 18635 194: ok 18636 194: ok 18637 194: ok 18638 194: ok 18639 194: ok 18640 194: ok 18641 194: ok 18642 194: ok 18643 194: ok 18644 194: ok 18645 194: ok 18646 194: ok 18647 194: ok 18648 194: ok 18649 194: ok 18650 194: ok 18651 194: ok 18652 194: ok 18653 194: ok 18654 194: ok 18655 194: ok 18656 194: ok 18657 194: ok 18658 194: ok 18659 194: ok 18660 194: ok 18661 194: ok 18662 194: ok 18663 194: ok 18664 194: ok 18665 194: ok 18666 194: ok 18667 194: ok 18668 194: ok 18669 194: ok 18670 194: ok 18671 194: ok 18672 194: ok 18673 194: ok 18674 194: ok 18675 194: ok 18676 194: ok 18677 194: ok 18678 194: ok 18679 194: ok 18680 194: ok 18681 194: ok 18682 194: ok 18683 194: ok 18684 194: ok 18685 194: ok 18686 194: ok 18687 194: ok 18688 194: ok 18689 194: ok 18690 194: ok 18691 194: ok 18692 194: ok 18693 194: ok 18694 194: ok 18695 194: ok 18696 194: ok 18697 194: ok 18698 194: ok 18699 194: ok 18700 194: ok 18701 194: ok 18702 194: ok 18703 194: ok 18704 194: ok 18705 194: ok 18706 194: ok 18707 194: ok 18708 194: ok 18709 194: ok 18710 194: ok 18711 194: ok 18712 194: ok 18713 194: ok 18714 194: ok 18715 194: ok 18716 194: ok 18717 194: ok 18718 194: ok 18719 194: ok 18720 194: ok 18721 194: ok 18722 194: ok 18723 194: ok 18724 194: ok 18725 194: ok 18726 194: ok 18727 194: ok 18728 194: ok 18729 194: ok 18730 194: ok 18731 194: ok 18732 194: ok 18733 194: ok 18734 194: ok 18735 194: ok 18736 194: ok 18737 194: ok 18738 194: ok 18739 194: ok 18740 194: ok 18741 194: ok 18742 194: ok 18743 194: ok 18744 194: ok 18745 194: ok 18746 194: ok 18747 194: ok 18748 194: ok 18749 194: ok 18750 194: ok 18751 194: ok 18752 194: ok 18753 194: ok 18754 194: ok 18755 194: ok 18756 194: ok 18757 194: ok 18758 194: ok 18759 194: ok 18760 194: ok 18761 194: ok 18762 194: ok 18763 194: ok 18764 194: ok 18765 194: ok 18766 194: ok 18767 194: ok 18768 194: ok 18769 194: ok 18770 194: ok 18771 194: ok 18772 194: ok 18773 194: ok 18774 194: ok 18775 194: ok 18776 194: ok 18777 194: ok 18778 194: ok 18779 194: ok 18780 194: ok 18781 194: ok 18782 194: ok 18783 194: ok 18784 194: ok 18785 194: ok 18786 194: ok 18787 194: ok 18788 194: ok 18789 194: ok 18790 194: ok 18791 194: ok 18792 194: ok 18793 194: ok 18794 194: ok 18795 194: ok 18796 194: ok 18797 194: ok 18798 194: ok 18799 194: ok 18800 194: ok 18801 194: ok 18802 194: ok 18803 194: ok 18804 194: ok 18805 194: ok 18806 194: ok 18807 194: ok 18808 194: ok 18809 194: ok 18810 194: ok 18811 194: ok 18812 194: ok 18813 194: ok 18814 194: ok 18815 194: ok 18816 194: ok 18817 194: ok 18818 194: ok 18819 194: ok 18820 194: ok 18821 194: ok 18822 194: ok 18823 194: ok 18824 194: ok 18825 194: ok 18826 194: ok 18827 194: ok 18828 194: ok 18829 194: ok 18830 194: ok 18831 194: ok 18832 194: ok 18833 194: ok 18834 194: ok 18835 194: ok 18836 194: ok 18837 194: ok 18838 194: ok 18839 194: ok 18840 194: ok 18841 194: ok 18842 194: ok 18843 194: ok 18844 194: ok 18845 194: ok 18846 194: ok 18847 194: ok 18848 194: ok 18849 194: ok 18850 194: ok 18851 194: ok 18852 194: ok 18853 194: ok 18854 194: ok 18855 194: ok 18856 194: ok 18857 194: ok 18858 194: ok 18859 194: ok 18860 194: ok 18861 194: ok 18862 194: ok 18863 194: ok 18864 194: ok 18865 194: ok 18866 194: ok 18867 194: ok 18868 194: ok 18869 194: ok 18870 194: ok 18871 194: ok 18872 194: ok 18873 194: ok 18874 194: ok 18875 194: ok 18876 194: ok 18877 194: ok 18878 194: ok 18879 194: ok 18880 194: ok 18881 194: ok 18882 194: ok 18883 194: ok 18884 194: ok 18885 194: ok 18886 194: ok 18887 194: ok 18888 194: ok 18889 194: ok 18890 194: ok 18891 194: ok 18892 194: ok 18893 194: ok 18894 194: ok 18895 194: ok 18896 194: ok 18897 194: ok 18898 194: ok 18899 194: ok 18900 194: ok 18901 194: ok 18902 194: ok 18903 194: ok 18904 194: ok 18905 194: ok 18906 194: ok 18907 194: ok 18908 194: ok 18909 194: ok 18910 194: ok 18911 194: ok 18912 194: ok 18913 194: ok 18914 194: ok 18915 194: ok 18916 194: ok 18917 194: ok 18918 194: ok 18919 194: ok 18920 194: ok 18921 194: ok 18922 194: ok 18923 194: ok 18924 194: ok 18925 194: ok 18926 194: ok 18927 194: ok 18928 194: ok 18929 194: ok 18930 194: ok 18931 194: ok 18932 194: ok 18933 194: ok 18934 194: ok 18935 194: ok 18936 194: ok 18937 194: ok 18938 194: ok 18939 194: ok 18940 194: ok 18941 194: ok 18942 194: ok 18943 194: ok 18944 194: ok 18945 194: ok 18946 194: ok 18947 194: ok 18948 194: ok 18949 194: ok 18950 194: ok 18951 194: ok 18952 194: ok 18953 194: ok 18954 194: ok 18955 194: ok 18956 194: ok 18957 194: ok 18958 194: ok 18959 194: ok 18960 194: ok 18961 194: ok 18962 194: ok 18963 194: ok 18964 194: ok 18965 194: ok 18966 194: ok 18967 194: ok 18968 194: ok 18969 194: ok 18970 194: ok 18971 194: ok 18972 194: ok 18973 194: ok 18974 194: ok 18975 194: ok 18976 194: ok 18977 194: ok 18978 194: ok 18979 194: ok 18980 194: ok 18981 194: ok 18982 194: ok 18983 194: ok 18984 194: ok 18985 194: ok 18986 194: ok 18987 194: ok 18988 194: ok 18989 194: ok 18990 194: ok 18991 194: ok 18992 194: ok 18993 194: ok 18994 194: ok 18995 194: ok 18996 194: ok 18997 194: ok 18998 194: ok 18999 194: ok 19000 194: ok 19001 194: ok 19002 194: ok 19003 194: ok 19004 194: ok 19005 194: ok 19006 194: ok 19007 194: ok 19008 194: ok 19009 194: ok 19010 194: ok 19011 194: ok 19012 194: ok 19013 194: ok 19014 194: ok 19015 194: ok 19016 194: ok 19017 194: ok 19018 194: ok 19019 194: ok 19020 194: ok 19021 194: ok 19022 194: ok 19023 194: ok 19024 194: ok 19025 194: ok 19026 194: ok 19027 194: ok 19028 194: ok 19029 194: ok 19030 194: ok 19031 194: ok 19032 194: ok 19033 194: ok 19034 194: ok 19035 194: ok 19036 194: ok 19037 194: ok 19038 194: ok 19039 194: ok 19040 194: ok 19041 194: ok 19042 194: ok 19043 194: ok 19044 194: ok 19045 194: ok 19046 194: ok 19047 194: ok 19048 194: ok 19049 194: ok 19050 194: ok 19051 194: ok 19052 194: ok 19053 194: ok 19054 194: ok 19055 194: ok 19056 194: ok 19057 194: ok 19058 194: ok 19059 194: ok 19060 194: ok 19061 194: ok 19062 194: ok 19063 194: ok 19064 194: ok 19065 194: ok 19066 194: ok 19067 194: ok 19068 194: ok 19069 194: ok 19070 194: ok 19071 194: ok 19072 194: ok 19073 194: ok 19074 194: ok 19075 194: ok 19076 194: ok 19077 194: ok 19078 194: ok 19079 194: ok 19080 194: ok 19081 194: ok 19082 194: ok 19083 194: ok 19084 194: ok 19085 194: ok 19086 194: ok 19087 194: ok 19088 194: ok 19089 194: ok 19090 194: ok 19091 194: ok 19092 194: ok 19093 194: ok 19094 194: ok 19095 194: ok 19096 194: ok 19097 194: ok 19098 194: ok 19099 194: ok 19100 194: ok 19101 194: ok 19102 194: ok 19103 194: ok 19104 194: ok 19105 194: ok 19106 194: ok 19107 194: ok 19108 194: ok 19109 194: ok 19110 194: ok 19111 194: ok 19112 194: ok 19113 194: ok 19114 194: ok 19115 194: ok 19116 194: ok 19117 194: ok 19118 194: ok 19119 194: ok 19120 194: ok 19121 194: ok 19122 194: ok 19123 194: ok 19124 194: ok 19125 194: ok 19126 194: ok 19127 194: ok 19128 194: ok 19129 194: ok 19130 194: ok 19131 194: ok 19132 194: ok 19133 194: ok 19134 194: ok 19135 194: ok 19136 194: ok 19137 194: ok 19138 194: ok 19139 194: ok 19140 194: ok 19141 194: ok 19142 194: ok 19143 194: ok 19144 194: ok 19145 194: ok 19146 194: ok 19147 194: ok 19148 194: ok 19149 194: ok 19150 194: ok 19151 194: ok 19152 194: ok 19153 194: ok 19154 194: ok 19155 194: ok 19156 194: ok 19157 194: ok 19158 194: ok 19159 194: ok 19160 194: ok 19161 194: ok 19162 194: ok 19163 194: ok 19164 194: ok 19165 194: ok 19166 194: ok 19167 194: ok 19168 194: ok 19169 194: ok 19170 194: ok 19171 194: ok 19172 194: ok 19173 194: ok 19174 194: ok 19175 194: ok 19176 194: ok 19177 194: ok 19178 194: ok 19179 194: ok 19180 194: ok 19181 194: ok 19182 194: ok 19183 194: ok 19184 194: ok 19185 194: ok 19186 194: ok 19187 194: ok 19188 194: ok 19189 194: ok 19190 194: ok 19191 194: ok 19192 194: ok 19193 194: ok 19194 194: ok 19195 194: ok 19196 194: ok 19197 194: ok 19198 194: ok 19199 194: ok 19200 194: ok 19201 194: ok 19202 194: ok 19203 194: ok 19204 194: ok 19205 194: ok 19206 194: ok 19207 194: ok 19208 194: ok 19209 194: ok 19210 194: ok 19211 194: ok 19212 194: ok 19213 194: ok 19214 194: ok 19215 194: ok 19216 194: ok 19217 194: ok 19218 194: ok 19219 194: ok 19220 194: ok 19221 194: ok 19222 194: ok 19223 194: ok 19224 194: ok 19225 194: ok 19226 194: ok 19227 194: ok 19228 194: ok 19229 194: ok 19230 194: ok 19231 194: ok 19232 194: ok 19233 194: ok 19234 194: ok 19235 194: ok 19236 194: ok 19237 194: ok 19238 194: ok 19239 194: ok 19240 194: ok 19241 194: ok 19242 194: ok 19243 194: ok 19244 194: ok 19245 194: ok 19246 194: ok 19247 194: ok 19248 194: ok 19249 194: ok 19250 194: ok 19251 194: ok 19252 194: ok 19253 194: ok 19254 194: ok 19255 194: ok 19256 194: ok 19257 194: ok 19258 194: ok 19259 194: ok 19260 194: ok 19261 194: ok 19262 194: ok 19263 194: ok 19264 194: ok 19265 194: ok 19266 194: ok 19267 194: ok 19268 194: ok 19269 194: ok 19270 194: ok 19271 194: ok 19272 194: ok 19273 194: ok 19274 194: ok 19275 194: ok 19276 194: ok 19277 194: ok 19278 194: ok 19279 194: ok 19280 194: ok 19281 194: ok 19282 194: ok 19283 194: ok 19284 194: ok 19285 194: ok 19286 194: ok 19287 194: ok 19288 194: ok 19289 194: ok 19290 194: ok 19291 194: ok 19292 194: ok 19293 194: ok 19294 194: ok 19295 194: ok 19296 194: ok 19297 194: ok 19298 194: ok 19299 194: ok 19300 194: ok 19301 194: ok 19302 194: ok 19303 194: ok 19304 194: ok 19305 194: ok 19306 194: ok 19307 194: ok 19308 194: ok 19309 194: ok 19310 194: ok 19311 194: ok 19312 194: ok 19313 194: ok 19314 194: ok 19315 194: ok 19316 194: ok 19317 194: ok 19318 194: ok 19319 194: ok 19320 194: ok 19321 194: ok 19322 194: ok 19323 194: ok 19324 194: ok 19325 194: ok 19326 194: ok 19327 194: ok 19328 194: ok 19329 194: ok 19330 194: ok 19331 194: ok 19332 194: ok 19333 194: ok 19334 194: ok 19335 194: ok 19336 194: ok 19337 194: ok 19338 194: ok 19339 194: ok 19340 194: ok 19341 194: ok 19342 194: ok 19343 194: ok 19344 194: ok 19345 194: ok 19346 194: ok 19347 194: ok 19348 194: ok 19349 194: ok 19350 194: ok 19351 194: ok 19352 194: ok 19353 194: ok 19354 194: ok 19355 194: ok 19356 194: ok 19357 194: ok 19358 194: ok 19359 194: ok 19360 194: ok 19361 194: ok 19362 194: ok 19363 194: ok 19364 194: ok 19365 194: ok 19366 194: ok 19367 194: ok 19368 194: ok 19369 194: ok 19370 194: ok 19371 194: ok 19372 194: ok 19373 194: ok 19374 194: ok 19375 194: ok 19376 194: ok 19377 194: ok 19378 194: ok 19379 194: ok 19380 194: ok 19381 194: ok 19382 194: ok 19383 194: ok 19384 194: ok 19385 194: ok 19386 194: ok 19387 194: ok 19388 194: ok 19389 194: ok 19390 194: ok 19391 194: ok 19392 194: ok 19393 194: ok 19394 194: ok 19395 194: ok 19396 194: ok 19397 194: ok 19398 194: ok 19399 194: ok 19400 194: ok 19401 194: ok 19402 194: ok 19403 194: ok 19404 194: ok 19405 194: ok 19406 194: ok 19407 194: ok 19408 194: ok 19409 194: ok 19410 194: ok 19411 194: ok 19412 194: ok 19413 194: ok 19414 194: ok 19415 194: ok 19416 194: ok 19417 194: ok 19418 194: ok 19419 194: ok 19420 194: ok 19421 194: ok 19422 194: ok 19423 194: ok 19424 194: ok 19425 194: ok 19426 194: ok 19427 194: ok 19428 194: ok 19429 194: ok 19430 194: ok 19431 194: ok 19432 194: ok 19433 194: ok 19434 194: ok 19435 194: ok 19436 194: ok 19437 194: ok 19438 194: ok 19439 194: ok 19440 194: ok 19441 194: ok 19442 194: ok 19443 194: ok 19444 194: ok 19445 194: ok 19446 194: ok 19447 194: ok 19448 194: ok 19449 194: ok 19450 194: ok 19451 194: ok 19452 194: ok 19453 194: ok 19454 194: ok 19455 194: ok 19456 194: ok 19457 194: ok 19458 194: ok 19459 194: ok 19460 194: ok 19461 194: ok 19462 194: ok 19463 194: ok 19464 194: ok 19465 194: ok 19466 194: ok 19467 194: ok 19468 194: ok 19469 194: ok 19470 194: ok 19471 194: ok 19472 194: ok 19473 194: ok 19474 194: ok 19475 194: ok 19476 194: ok 19477 194: ok 19478 194: ok 19479 194: ok 19480 194: ok 19481 194: ok 19482 194: ok 19483 194: ok 19484 194: ok 19485 194: ok 19486 194: ok 19487 194: ok 19488 194: ok 19489 194: ok 19490 194: ok 19491 194: ok 19492 194: ok 19493 194: ok 19494 194: ok 19495 194: ok 19496 194: ok 19497 194: ok 19498 194: ok 19499 194: ok 19500 194: ok 19501 194: ok 19502 194: ok 19503 194: ok 19504 194: ok 19505 194: ok 19506 194: ok 19507 194: ok 19508 194: ok 19509 194: ok 19510 194: ok 19511 194: ok 19512 194: ok 19513 194: ok 19514 194: ok 19515 194: ok 19516 194: ok 19517 194: ok 19518 194: ok 19519 194: ok 19520 194: ok 19521 194: ok 19522 194: ok 19523 194: ok 19524 194: ok 19525 194: ok 19526 194: ok 19527 194: ok 19528 194: ok 19529 194: ok 19530 194: ok 19531 194: ok 19532 194: ok 19533 194: ok 19534 194: ok 19535 194: ok 19536 194: ok 19537 194: ok 19538 194: ok 19539 194: ok 19540 194: ok 19541 194: ok 19542 194: ok 19543 194: ok 19544 194: ok 19545 194: ok 19546 194: ok 19547 194: ok 19548 194: ok 19549 194: ok 19550 194: ok 19551 194: ok 19552 194: ok 19553 194: ok 19554 194: ok 19555 194: ok 19556 194: ok 19557 194: ok 19558 194: ok 19559 194: ok 19560 194: ok 19561 194: ok 19562 194: ok 19563 194: ok 19564 194: ok 19565 194: ok 19566 194: ok 19567 194: ok 19568 194: ok 19569 194: ok 19570 194: ok 19571 194: ok 19572 194: ok 19573 194: ok 19574 194: ok 19575 194: ok 19576 194: ok 19577 194: ok 19578 194: ok 19579 194: ok 19580 194: ok 19581 194: ok 19582 194: ok 19583 194: ok 19584 194: ok 19585 194: ok 19586 194: ok 19587 194: ok 19588 194: ok 19589 194: ok 19590 194: ok 19591 194: ok 19592 194: ok 19593 194: ok 19594 194: ok 19595 194: ok 19596 194: ok 19597 194: ok 19598 194: ok 19599 194: ok 19600 194: ok 19601 194: ok 19602 194: ok 19603 194: ok 19604 194: ok 19605 194: ok 19606 194: ok 19607 194: ok 19608 194: ok 19609 194: ok 19610 194: ok 19611 194: ok 19612 194: ok 19613 194: ok 19614 194: ok 19615 194: ok 19616 194: ok 19617 194: ok 19618 194: ok 19619 194: ok 19620 194: ok 19621 194: ok 19622 194: ok 19623 194: ok 19624 194: ok 19625 194: ok 19626 194: ok 19627 194: ok 19628 194: ok 19629 194: ok 19630 194: ok 19631 194: ok 19632 194: ok 19633 194: ok 19634 194: ok 19635 194: ok 19636 194: ok 19637 194: ok 19638 194: ok 19639 194: ok 19640 194: ok 19641 194: ok 19642 194: ok 19643 194: ok 19644 194: ok 19645 194: ok 19646 194: ok 19647 194: ok 19648 194: ok 19649 194: ok 19650 194: ok 19651 194: ok 19652 194: ok 19653 194: ok 19654 194: ok 19655 194: ok 19656 194: ok 19657 194: ok 19658 194: ok 19659 194: ok 19660 194: ok 19661 194: ok 19662 194: ok 19663 194: ok 19664 194: ok 19665 194: ok 19666 194: ok 19667 194: ok 19668 194: ok 19669 194: ok 19670 194: ok 19671 194: ok 19672 194: ok 19673 194: ok 19674 194: ok 19675 194: ok 19676 194: ok 19677 194: ok 19678 194: ok 19679 194: ok 19680 194: ok 19681 194: ok 19682 194: ok 19683 194: ok 19684 194: ok 19685 194: ok 19686 194: ok 19687 194: ok 19688 194: ok 19689 194: ok 19690 194: ok 19691 194: ok 19692 194: ok 19693 194: ok 19694 194: ok 19695 194: ok 19696 194: ok 19697 194: ok 19698 194: ok 19699 194: ok 19700 194: ok 19701 194: ok 19702 194: ok 19703 194: ok 19704 194: ok 19705 194: ok 19706 194: ok 19707 194: ok 19708 194: ok 19709 194: ok 19710 194: ok 19711 194: ok 19712 194: ok 19713 194: ok 19714 194: ok 19715 194: ok 19716 194: ok 19717 194: ok 19718 194: ok 19719 194: ok 19720 194: ok 19721 194: ok 19722 194: ok 19723 194: ok 19724 194: ok 19725 194: ok 19726 194: ok 19727 194: ok 19728 194: ok 19729 194: ok 19730 194: ok 19731 194: ok 19732 194: ok 19733 194: ok 19734 194: ok 19735 194: ok 19736 194: ok 19737 194: ok 19738 194: ok 19739 194: ok 19740 194: ok 19741 194: ok 19742 194: ok 19743 194: ok 19744 194: ok 19745 194: ok 19746 194: ok 19747 194: ok 19748 194: ok 19749 194: ok 19750 194: ok 19751 194: ok 19752 194: ok 19753 194: ok 19754 194: ok 19755 194: ok 19756 194: ok 19757 194: ok 19758 194: ok 19759 194: ok 19760 194: ok 19761 194: ok 19762 194: ok 19763 194: ok 19764 194: ok 19765 194: ok 19766 194: ok 19767 194: ok 19768 194: ok 19769 194: ok 19770 194: ok 19771 194: ok 19772 194: ok 19773 194: ok 19774 194: ok 19775 194: ok 19776 194: ok 19777 194: ok 19778 194: ok 19779 194: ok 19780 194: ok 19781 194: ok 19782 194: ok 19783 194: ok 19784 194: ok 19785 194: ok 19786 194: ok 19787 194: ok 19788 194: ok 19789 194: ok 19790 194: ok 19791 194: ok 19792 194: ok 19793 194: ok 19794 194: ok 19795 194: ok 19796 194: ok 19797 194: ok 19798 194: ok 19799 194: ok 19800 194: ok 19801 194: ok 19802 194: ok 19803 194: ok 19804 194: ok 19805 194: ok 19806 194: ok 19807 194: ok 19808 194: ok 19809 194: ok 19810 194: ok 19811 194: ok 19812 194: ok 19813 194: ok 19814 194: ok 19815 194: ok 19816 194: ok 19817 194: ok 19818 194: ok 19819 194: ok 19820 194: ok 19821 194: ok 19822 194: ok 19823 194: ok 19824 194: ok 19825 194: ok 19826 194: ok 19827 194: ok 19828 194: ok 19829 194: ok 19830 194: ok 19831 194: ok 19832 194: ok 19833 194: ok 19834 194: ok 19835 194: ok 19836 194: ok 19837 194: ok 19838 194: ok 19839 194: ok 19840 194: ok 19841 194: ok 19842 194: ok 19843 194: ok 19844 194: ok 19845 194: ok 19846 194: ok 19847 194: ok 19848 194: ok 19849 194: ok 19850 194: ok 19851 194: ok 19852 194: ok 19853 194: ok 19854 194: ok 19855 194: ok 19856 194: ok 19857 194: ok 19858 194: ok 19859 194: ok 19860 194: ok 19861 194: ok 19862 194: ok 19863 194: ok 19864 194: ok 19865 194: ok 19866 194: ok 19867 194: ok 19868 194: ok 19869 194: ok 19870 194: ok 19871 194: ok 19872 194: ok 19873 194: ok 19874 194: ok 19875 194: ok 19876 194: ok 19877 194: ok 19878 194: ok 19879 194: ok 19880 194: ok 19881 194: ok 19882 194: ok 19883 194: ok 19884 194: ok 19885 194: ok 19886 194: ok 19887 194: ok 19888 194: ok 19889 194: ok 19890 194: ok 19891 194: ok 19892 194: ok 19893 194: ok 19894 194: ok 19895 194: ok 19896 194: ok 19897 194: ok 19898 194: ok 19899 194: ok 19900 194: ok 19901 194: ok 19902 194: ok 19903 194: ok 19904 194: ok 19905 194: ok 19906 194: ok 19907 194: ok 19908 194: ok 19909 194: ok 19910 194: ok 19911 194: ok 19912 194: ok 19913 194: ok 19914 194: ok 19915 194: ok 19916 194: ok 19917 194: ok 19918 194: ok 19919 194: ok 19920 194: ok 19921 194: ok 19922 194: ok 19923 194: ok 19924 194: ok 19925 194: ok 19926 194: ok 19927 194: ok 19928 194: ok 19929 194: ok 19930 194: ok 19931 194: ok 19932 194: ok 19933 194: ok 19934 194: ok 19935 194: ok 19936 194: ok 19937 194: ok 19938 194: ok 19939 194: ok 19940 194: ok 19941 194: ok 19942 194: ok 19943 194: ok 19944 194: ok 19945 194: ok 19946 194: ok 19947 194: ok 19948 194: ok 19949 194: ok 19950 194: ok 19951 194: ok 19952 194: ok 19953 194: ok 19954 194: ok 19955 194: ok 19956 194: ok 19957 194: ok 19958 194: ok 19959 194: ok 19960 194: ok 19961 194: ok 19962 194: ok 19963 194: ok 19964 194: ok 19965 194: ok 19966 194: ok 19967 194: ok 19968 194: ok 19969 194: ok 19970 194: ok 19971 194: ok 19972 194: ok 19973 194: ok 19974 194: ok 19975 194: ok 19976 194: ok 19977 194: ok 19978 194: ok 19979 194: ok 19980 194: ok 19981 194: ok 19982 194: ok 19983 194: ok 19984 194: ok 19985 194: ok 19986 194: ok 19987 194: ok 19988 194: ok 19989 194: ok 19990 194: ok 19991 194: ok 19992 194: ok 19993 194: ok 19994 194: ok 19995 194: ok 19996 194: ok 19997 194: ok 19998 194: ok 19999 194: ok 20000 194: ok 20001 194: ok 20002 194: ok 20003 194: ok 20004 194: ok 20005 194: ok 20006 194: ok 20007 194: ok 20008 194: ok 20009 194: ok 20010 194: ok 20011 194: ok 20012 194: ok 20013 194: ok 20014 194: ok 20015 194: ok 20016 194: ok 20017 194: ok 20018 194: ok 20019 194: ok 20020 194: ok 20021 194: ok 20022 194: ok 20023 194: ok 20024 194: ok 20025 194: ok 20026 194: ok 20027 194: ok 20028 194: ok 20029 194: ok 20030 194: ok 20031 194: ok 20032 194: ok 20033 194: ok 20034 194: ok 20035 194: ok 20036 194: ok 20037 194: ok 20038 194: ok 20039 194: ok 20040 194: ok 20041 194: ok 20042 194: ok 20043 194: ok 20044 194: ok 20045 194: ok 20046 194: ok 20047 194: ok 20048 194: ok 20049 194: ok 20050 194: ok 20051 194: ok 20052 194: ok 20053 194: ok 20054 194: ok 20055 194: ok 20056 194: ok 20057 194: ok 20058 194: ok 20059 194: ok 20060 194: ok 20061 194: ok 20062 194: ok 20063 194: ok 20064 194: ok 20065 194: ok 20066 194: ok 20067 194: ok 20068 194: ok 20069 194: ok 20070 194: ok 20071 194: ok 20072 194: ok 20073 194: ok 20074 194: ok 20075 194: ok 20076 194: ok 20077 194: ok 20078 194: ok 20079 194: ok 20080 194: ok 20081 194: ok 20082 194: ok 20083 194: ok 20084 194: ok 20085 194: ok 20086 194: ok 20087 194: ok 20088 194: ok 20089 194: ok 20090 194: ok 20091 194: ok 20092 194: ok 20093 194: ok 20094 194: ok 20095 194: ok 20096 194: ok 20097 194: ok 20098 194: ok 20099 194: ok 20100 194: ok 20101 194: ok 20102 194: ok 20103 194: ok 20104 194: ok 20105 194: ok 20106 194: ok 20107 194: ok 20108 194: ok 20109 194: ok 20110 194: ok 20111 194: ok 20112 194: ok 20113 194: ok 20114 194: ok 20115 194: ok 20116 194: ok 20117 194: ok 20118 194: ok 20119 194: ok 20120 194: ok 20121 194: ok 20122 194: ok 20123 194: ok 20124 194: ok 20125 194: ok 20126 194: ok 20127 194: ok 20128 194: ok 20129 194: ok 20130 194: ok 20131 194: ok 20132 194: ok 20133 194: ok 20134 194: ok 20135 194: ok 20136 194: ok 20137 194: ok 20138 194: ok 20139 194: ok 20140 194: ok 20141 194: ok 20142 194: ok 20143 194: ok 20144 194: ok 20145 194: ok 20146 194: ok 20147 194: ok 20148 194: ok 20149 194: ok 20150 194: ok 20151 194: ok 20152 194: ok 20153 194: ok 20154 194: ok 20155 194: ok 20156 194: ok 20157 194: ok 20158 194: ok 20159 194: ok 20160 194: ok 20161 194: ok 20162 194: ok 20163 194: ok 20164 194: ok 20165 194: ok 20166 194: ok 20167 194: ok 20168 194: ok 20169 194: ok 20170 194: ok 20171 194: ok 20172 194: ok 20173 194: ok 20174 194: ok 20175 194: ok 20176 194: ok 20177 194: ok 20178 194: ok 20179 194: ok 20180 194: ok 20181 194: ok 20182 194: ok 20183 194: ok 20184 194: ok 20185 194: ok 20186 194: ok 20187 194: ok 20188 194: ok 20189 194: ok 20190 194: ok 20191 194: ok 20192 194: ok 20193 194: ok 20194 194: ok 20195 194: ok 20196 194: ok 20197 194: ok 20198 194: ok 20199 194: ok 20200 194: ok 20201 194: ok 20202 194: ok 20203 194: ok 20204 194: ok 20205 194: ok 20206 194: ok 20207 194: ok 20208 194: ok 20209 194: ok 20210 194: ok 20211 194: ok 20212 194: ok 20213 194: ok 20214 194: ok 20215 194: ok 20216 194: ok 20217 194: ok 20218 194: ok 20219 194: ok 20220 194: ok 20221 194: ok 20222 194: ok 20223 194: ok 20224 194: ok 20225 194: ok 20226 194: ok 20227 194: ok 20228 194: ok 20229 194: ok 20230 194: ok 20231 194: ok 20232 194: ok 20233 194: ok 20234 194: ok 20235 194: ok 20236 194: ok 20237 194: ok 20238 194: ok 20239 194: ok 20240 194: ok 20241 194: ok 20242 194: ok 20243 194: ok 20244 194: ok 20245 194: ok 20246 194: ok 20247 194: ok 20248 194: ok 20249 194: ok 20250 194: ok 20251 194: ok 20252 194: ok 20253 194: ok 20254 194: ok 20255 194: ok 20256 194: ok 20257 194: ok 20258 194: ok 20259 194: ok 20260 194: ok 20261 194: ok 20262 194: ok 20263 194: ok 20264 194: ok 20265 194: ok 20266 194: ok 20267 194: ok 20268 194: ok 20269 194: ok 20270 194: ok 20271 194: ok 20272 194: ok 20273 194: ok 20274 194: ok 20275 194: ok 20276 194: ok 20277 194: ok 20278 194: ok 20279 194: ok 20280 194: ok 20281 194: ok 20282 194: ok 20283 194: ok 20284 194: ok 20285 194: ok 20286 194: ok 20287 194: ok 20288 194: ok 20289 194: ok 20290 194: ok 20291 194: ok 20292 194: ok 20293 194: ok 20294 194: ok 20295 194: ok 20296 194: ok 20297 194: ok 20298 194: ok 20299 194: ok 20300 194: ok 20301 194: ok 20302 194: ok 20303 194: ok 20304 194: ok 20305 194: ok 20306 194: ok 20307 194: ok 20308 194: ok 20309 194: ok 20310 194: ok 20311 194: ok 20312 194: ok 20313 194: ok 20314 194: ok 20315 194: ok 20316 194: ok 20317 194: ok 20318 194: ok 20319 194: ok 20320 194: ok 20321 194: ok 20322 194: ok 20323 194: ok 20324 194: ok 20325 194: ok 20326 194: ok 20327 194: ok 20328 194: ok 20329 194: ok 20330 194: ok 20331 194: ok 20332 194: ok 20333 194: ok 20334 194: ok 20335 194: ok 20336 194: ok 20337 194: ok 20338 194: ok 20339 194: ok 20340 194: ok 20341 194: ok 20342 194: ok 20343 194: ok 20344 194: ok 20345 194: ok 20346 194: ok 20347 194: ok 20348 194: ok 20349 194: ok 20350 194: ok 20351 194: ok 20352 194: ok 20353 194: ok 20354 194: ok 20355 194: ok 20356 194: ok 20357 194: ok 20358 194: ok 20359 194: ok 20360 194: ok 20361 194: ok 20362 194: ok 20363 194: ok 20364 194: ok 20365 194: ok 20366 194: ok 20367 194: ok 20368 194: ok 20369 194: ok 20370 194: ok 20371 194: ok 20372 194: ok 20373 194: ok 20374 194: ok 20375 194: ok 20376 194: ok 20377 194: ok 20378 194: ok 20379 194: ok 20380 194: ok 20381 194: ok 20382 194: ok 20383 194: ok 20384 194: ok 20385 194: ok 20386 194: ok 20387 194: ok 20388 194: ok 20389 194: ok 20390 194: ok 20391 194: ok 20392 194: ok 20393 194: ok 20394 194: ok 20395 194: ok 20396 194: ok 20397 194: ok 20398 194: ok 20399 194: ok 20400 194: ok 20401 194: ok 20402 194: ok 20403 194: ok 20404 194: ok 20405 194: ok 20406 194: ok 20407 194: ok 20408 194: ok 20409 194: ok 20410 194: ok 20411 194: ok 20412 194: ok 20413 194: ok 20414 194: ok 20415 194: ok 20416 194: ok 20417 194: ok 20418 194: ok 20419 194: ok 20420 194: ok 20421 194: ok 20422 194: ok 20423 194: ok 20424 194: ok 20425 194: ok 20426 194: ok 20427 194: ok 20428 194: ok 20429 194: ok 20430 194: ok 20431 194: ok 20432 194: ok 20433 194: ok 20434 194: ok 20435 194: ok 20436 194: ok 20437 194: ok 20438 194: ok 20439 194: ok 20440 194: ok 20441 194: ok 20442 194: ok 20443 194: ok 20444 194: ok 20445 194: ok 20446 194: ok 20447 194: ok 20448 194: ok 20449 194: ok 20450 194: ok 20451 194: ok 20452 194: ok 20453 194: ok 20454 194: ok 20455 194: ok 20456 194: ok 20457 194: ok 20458 194: ok 20459 194: ok 20460 194: ok 20461 194: ok 20462 194: ok 20463 194: ok 20464 194: ok 20465 194: ok 20466 194: ok 20467 194: ok 20468 194: ok 20469 194: ok 20470 194: ok 20471 194: ok 20472 194: ok 20473 194: ok 20474 194: ok 20475 194: ok 20476 194: ok 20477 194: ok 20478 194: ok 20479 194: ok 20480 194: ok 20481 194: ok 20482 194: ok 20483 194: ok 20484 194: ok 20485 194: ok 20486 194: ok 20487 194: ok 20488 194: ok 20489 194: ok 20490 194: ok 20491 194: ok 20492 194: ok 20493 194: ok 20494 194: ok 20495 194: ok 20496 194: ok 20497 194: ok 20498 194: ok 20499 194: ok 20500 194: ok 20501 194: ok 20502 194: ok 20503 194: ok 20504 194: ok 20505 194: ok 20506 194: ok 20507 194: ok 20508 194: ok 20509 194: ok 20510 194: ok 20511 194: ok 20512 194: ok 20513 194: ok 20514 194: ok 20515 194: ok 20516 194: ok 20517 194: ok 20518 194: ok 20519 194: ok 20520 194: ok 20521 194: ok 20522 194: ok 20523 194: ok 20524 194: ok 20525 194: ok 20526 194: ok 20527 194: ok 20528 194: ok 20529 194: ok 20530 194: ok 20531 194: ok 20532 194: ok 20533 194: ok 20534 194: ok 20535 194: ok 20536 194: ok 20537 194: ok 20538 194: ok 20539 194: ok 20540 194: ok 20541 194: ok 20542 194: ok 20543 194: ok 20544 194: ok 20545 194: ok 20546 194: ok 20547 194: ok 20548 194: ok 20549 194: ok 20550 194: ok 20551 194: ok 20552 194: ok 20553 194: ok 20554 194: ok 20555 194: ok 20556 194: ok 20557 194: ok 20558 194: ok 20559 194: ok 20560 194: ok 20561 194: ok 20562 194: ok 20563 194: ok 20564 194: ok 20565 194: ok 20566 194: ok 20567 194: ok 20568 194: ok 20569 194: ok 20570 194: ok 20571 194: ok 20572 194: ok 20573 194: ok 20574 194: ok 20575 194: ok 20576 194: ok 20577 194: ok 20578 194: ok 20579 194: ok 20580 194: ok 20581 194: ok 20582 194: ok 20583 194: ok 20584 194: ok 20585 194: ok 20586 194: ok 20587 194: ok 20588 194: ok 20589 194: ok 20590 194: ok 20591 194: ok 20592 194: ok 20593 194: ok 20594 194: ok 20595 194: ok 20596 194: ok 20597 194: ok 20598 194: ok 20599 194: ok 20600 194: ok 20601 194: ok 20602 194: ok 20603 194: ok 20604 194: ok 20605 194: ok 20606 194: ok 20607 194: ok 20608 194: ok 20609 194: ok 20610 194: ok 20611 194: ok 20612 194: ok 20613 194: ok 20614 194: ok 20615 194: ok 20616 194: ok 20617 194: ok 20618 194: ok 20619 194: ok 20620 194: ok 20621 194: ok 20622 194: ok 20623 194: ok 20624 194: ok 20625 194: ok 20626 194: ok 20627 194: ok 20628 194: ok 20629 194: ok 20630 194: ok 20631 194: ok 20632 194: ok 20633 194: ok 20634 194: ok 20635 194: ok 20636 194: ok 20637 194: ok 20638 194: ok 20639 194: ok 20640 194: ok 20641 194: ok 20642 194: ok 20643 194: ok 20644 194: ok 20645 194: ok 20646 194: ok 20647 194: ok 20648 194: ok 20649 194: ok 20650 194: ok 20651 194: ok 20652 194: ok 20653 194: ok 20654 194: ok 20655 194: ok 20656 194: ok 20657 194: ok 20658 194: ok 20659 194: ok 20660 194: ok 20661 194: ok 20662 194: ok 20663 194: ok 20664 194: ok 20665 194: ok 20666 194: ok 20667 194: ok 20668 194: ok 20669 194: ok 20670 194: ok 20671 194: ok 20672 194: ok 20673 194: ok 20674 194: ok 20675 194: ok 20676 194: ok 20677 194: ok 20678 194: ok 20679 194: ok 20680 194: ok 20681 194: ok 20682 194: ok 20683 194: ok 20684 194: ok 20685 194: ok 20686 194: ok 20687 194: ok 20688 194: ok 20689 194: ok 20690 194: ok 20691 194: ok 20692 194: ok 20693 194: ok 20694 194: ok 20695 194: ok 20696 194: ok 20697 194: ok 20698 194: ok 20699 194: ok 20700 194: ok 20701 194: ok 20702 194: ok 20703 194: ok 20704 194: ok 20705 194: ok 20706 194: ok 20707 194: ok 20708 194: ok 20709 194: ok 20710 194: ok 20711 194: ok 20712 194: ok 20713 194: ok 20714 194: ok 20715 194: ok 20716 194: ok 20717 194: ok 20718 194: ok 20719 194: ok 20720 194: ok 20721 194: ok 20722 194: ok 20723 194: ok 20724 194: ok 20725 194: ok 20726 194: ok 20727 194: ok 20728 194: ok 20729 194: ok 20730 194: ok 20731 194: ok 20732 194: ok 20733 194: ok 20734 194: ok 20735 194: ok 20736 194: ok 20737 194: ok 20738 194: ok 20739 194: ok 20740 194: ok 20741 194: ok 20742 194: ok 20743 194: ok 20744 194: ok 20745 194: ok 20746 194: ok 20747 194: ok 20748 194: ok 20749 194: ok 20750 194: ok 20751 194: ok 20752 194: ok 20753 194: ok 20754 194: ok 20755 194: ok 20756 194: ok 20757 194: ok 20758 194: ok 20759 194: ok 20760 194: ok 20761 194: ok 20762 194: ok 20763 194: ok 20764 194: ok 20765 194: ok 20766 194: ok 20767 194: ok 20768 194: ok 20769 194: ok 20770 194: ok 20771 194: ok 20772 194: ok 20773 194: ok 20774 194: ok 20775 194: ok 20776 194: ok 20777 194: ok 20778 194: ok 20779 194: ok 20780 194: ok 20781 194: ok 20782 194: ok 20783 194: ok 20784 194: ok 20785 194: ok 20786 194: ok 20787 194: ok 20788 194: ok 20789 194: ok 20790 194: ok 20791 194: ok 20792 194: ok 20793 194: ok 20794 194: ok 20795 194: ok 20796 194: ok 20797 194: ok 20798 194: ok 20799 194: ok 20800 194: ok 20801 194: ok 20802 194: ok 20803 194: ok 20804 194: ok 20805 194: ok 20806 194: ok 20807 194: ok 20808 194: ok 20809 194: ok 20810 194: ok 20811 194: ok 20812 194: ok 20813 194: ok 20814 194: ok 20815 194: ok 20816 194: ok 20817 194: ok 20818 194: ok 20819 194: ok 20820 194: ok 20821 194: ok 20822 194: ok 20823 194: ok 20824 194: ok 20825 194: ok 20826 194: ok 20827 194: ok 20828 194: ok 20829 194: ok 20830 194: ok 20831 194: ok 20832 194: ok 20833 194: ok 20834 194: ok 20835 194: ok 20836 194: ok 20837 194: ok 20838 194: ok 20839 194: ok 20840 194: ok 20841 194: ok 20842 194: ok 20843 194: ok 20844 194: ok 20845 194: ok 20846 194: ok 20847 194: ok 20848 194: ok 20849 194: ok 20850 194: ok 20851 194: ok 20852 194: ok 20853 194: ok 20854 194: ok 20855 194: ok 20856 194: ok 20857 194: ok 20858 194: ok 20859 194: ok 20860 194: ok 20861 194: ok 20862 194: ok 20863 194: ok 20864 194: ok 20865 194: ok 20866 194: ok 20867 194: ok 20868 194: ok 20869 194: ok 20870 194: ok 20871 194: ok 20872 194: ok 20873 194: ok 20874 194: ok 20875 194: ok 20876 194: ok 20877 194: ok 20878 194: ok 20879 194: ok 20880 194: ok 20881 194: ok 20882 194: ok 20883 194: ok 20884 194: ok 20885 194: ok 20886 194: ok 20887 194: ok 20888 194: ok 20889 194: ok 20890 194: ok 20891 194: ok 20892 194: ok 20893 194: ok 20894 194: ok 20895 194: ok 20896 194: ok 20897 194: ok 20898 194: ok 20899 194: ok 20900 194: ok 20901 194: ok 20902 194: ok 20903 194: ok 20904 194: ok 20905 194: ok 20906 194: ok 20907 194: ok 20908 194: ok 20909 194: ok 20910 194: ok 20911 194: ok 20912 194: ok 20913 194: ok 20914 194: ok 20915 194: ok 20916 194: ok 20917 194: ok 20918 194: ok 20919 194: ok 20920 194: ok 20921 194: ok 20922 194: ok 20923 194: ok 20924 194: ok 20925 194: ok 20926 194: ok 20927 194: ok 20928 194: ok 20929 194: ok 20930 194: ok 20931 194: ok 20932 194: ok 20933 194: ok 20934 194: ok 20935 194: ok 20936 194: ok 20937 194: ok 20938 194: ok 20939 194: ok 20940 194: ok 20941 194: ok 20942 194: ok 20943 194: ok 20944 194: ok 20945 194: ok 20946 194: ok 20947 194: ok 20948 194: ok 20949 194: ok 20950 194: ok 20951 194: ok 20952 194: ok 20953 194: ok 20954 194: ok 20955 194: ok 20956 194: ok 20957 194: ok 20958 194: ok 20959 194: ok 20960 194: ok 20961 194: ok 20962 194: ok 20963 194: ok 20964 194: ok 20965 194: ok 20966 194: ok 20967 194: ok 20968 194: ok 20969 194: ok 20970 194: ok 20971 194: ok 20972 194: ok 20973 194: ok 20974 194: ok 20975 194: ok 20976 194: ok 20977 194: ok 20978 194: ok 20979 194: ok 20980 194: ok 20981 194: ok 20982 194: ok 20983 194: ok 20984 194: ok 20985 194: ok 20986 194: ok 20987 194: ok 20988 194: ok 20989 194: ok 20990 194: ok 20991 194: ok 20992 194: ok 20993 194: ok 20994 194: ok 20995 194: ok 20996 194: ok 20997 194: ok 20998 194: ok 20999 194: ok 21000 194: ok 21001 194: ok 21002 194: ok 21003 194: ok 21004 194: ok 21005 194: ok 21006 194: ok 21007 194: ok 21008 194: ok 21009 194: ok 21010 194: ok 21011 194: ok 21012 194: ok 21013 194: ok 21014 194: ok 21015 194: ok 21016 194: ok 21017 194: ok 21018 194: ok 21019 194: ok 21020 194: ok 21021 194: ok 21022 194: ok 21023 194: ok 21024 194: ok 21025 194: ok 21026 194: ok 21027 194: ok 21028 194: ok 21029 194: ok 21030 194: ok 21031 194: ok 21032 194: ok 21033 194: ok 21034 194: ok 21035 194: ok 21036 194: ok 21037 194: ok 21038 194: ok 21039 194: ok 21040 194: ok 21041 194: ok 21042 194: ok 21043 194: ok 21044 194: ok 21045 194: ok 21046 194: ok 21047 194: ok 21048 194: ok 21049 194: ok 21050 194: ok 21051 194: ok 21052 194: ok 21053 194: ok 21054 194: ok 21055 194: ok 21056 194: ok 21057 194: ok 21058 194: ok 21059 194: ok 21060 194: ok 21061 194: ok 21062 194: ok 21063 194: ok 21064 194: ok 21065 194: ok 21066 194: ok 21067 194: ok 21068 194: ok 21069 194: ok 21070 194: ok 21071 194: ok 21072 194: ok 21073 194: ok 21074 194: ok 21075 194: ok 21076 194: ok 21077 194: ok 21078 194: ok 21079 194: ok 21080 194: ok 21081 194: ok 21082 194: ok 21083 194: ok 21084 194: ok 21085 194: ok 21086 194: ok 21087 194: ok 21088 194: ok 21089 194: ok 21090 194: ok 21091 194: ok 21092 194: ok 21093 194: ok 21094 194: ok 21095 194: ok 21096 194: ok 21097 194: ok 21098 194: ok 21099 194: ok 21100 194: ok 21101 194: ok 21102 194: ok 21103 194: ok 21104 194: ok 21105 194: ok 21106 194: ok 21107 194: ok 21108 194: ok 21109 194: ok 21110 194: ok 21111 194: ok 21112 194: ok 21113 194: ok 21114 194: ok 21115 194: ok 21116 194: ok 21117 194: ok 21118 194: ok 21119 194: ok 21120 194: ok 21121 194: ok 21122 194: ok 21123 194: ok 21124 194: ok 21125 194: ok 21126 194: ok 21127 194: ok 21128 194: ok 21129 194: ok 21130 194: ok 21131 194: ok 21132 194: ok 21133 194: ok 21134 194: ok 21135 194: ok 21136 194: ok 21137 194: ok 21138 194: ok 21139 194: ok 21140 194: ok 21141 194: ok 21142 194: ok 21143 194: ok 21144 194: ok 21145 194: ok 21146 194: ok 21147 194: ok 21148 194: ok 21149 194: ok 21150 194: ok 21151 194: ok 21152 194: ok 21153 194: ok 21154 194: ok 21155 194: ok 21156 194: ok 21157 194: ok 21158 194: ok 21159 194: ok 21160 194: ok 21161 194: ok 21162 194: ok 21163 194: ok 21164 194: ok 21165 194: ok 21166 194: ok 21167 194: ok 21168 194: ok 21169 194: ok 21170 194: ok 21171 194: ok 21172 194: ok 21173 194: ok 21174 194: ok 21175 194: ok 21176 194: ok 21177 194: ok 21178 194: ok 21179 194: ok 21180 194: ok 21181 194: ok 21182 194: ok 21183 194: ok 21184 194: ok 21185 194: ok 21186 194: ok 21187 194: ok 21188 194: ok 21189 194: ok 21190 194: ok 21191 194: ok 21192 194: ok 21193 194: ok 21194 194: ok 21195 194: ok 21196 194: ok 21197 194: ok 21198 194: ok 21199 194: ok 21200 194: ok 21201 194: ok 21202 194: ok 21203 194: ok 21204 194: ok 21205 194: ok 21206 194: ok 21207 194: ok 21208 194: ok 21209 194: ok 21210 194: ok 21211 194: ok 21212 194: ok 21213 194: ok 21214 194: ok 21215 194: ok 21216 194: ok 21217 194: ok 21218 194: ok 21219 194: ok 21220 194: ok 21221 194: ok 21222 194: ok 21223 194: ok 21224 194: ok 21225 194: ok 21226 194: ok 21227 194: ok 21228 194: ok 21229 194: ok 21230 194: ok 21231 194: ok 21232 194: ok 21233 194: ok 21234 194: ok 21235 194: ok 21236 194: ok 21237 194: ok 21238 194: ok 21239 194: ok 21240 194: ok 21241 194: ok 21242 194: ok 21243 194: ok 21244 194: ok 21245 194: ok 21246 194: ok 21247 194: ok 21248 194: ok 21249 194: ok 21250 194: ok 21251 194: ok 21252 194: ok 21253 194: ok 21254 194: ok 21255 194: ok 21256 194: ok 21257 194: ok 21258 194: ok 21259 194: ok 21260 194: ok 21261 194: ok 21262 194: ok 21263 194: ok 21264 194: ok 21265 194: ok 21266 194: ok 21267 194: ok 21268 194: ok 21269 194: ok 21270 194: ok 21271 194: ok 21272 194: ok 21273 194: ok 21274 194: ok 21275 194: ok 21276 194: ok 21277 194: ok 21278 194: ok 21279 194: ok 21280 194: ok 21281 194: ok 21282 194: ok 21283 194: ok 21284 194: ok 21285 194: ok 21286 194: ok 21287 194: ok 21288 194: ok 21289 194: ok 21290 194: ok 21291 194: ok 21292 194: ok 21293 194: ok 21294 194: ok 21295 194: ok 21296 194: ok 21297 194: ok 21298 194: ok 21299 194: ok 21300 194: ok 21301 194: ok 21302 194: ok 21303 194: ok 21304 194: ok 21305 194: ok 21306 194: ok 21307 194: ok 21308 194: ok 21309 194: ok 21310 194: ok 21311 194: ok 21312 194: ok 21313 194: ok 21314 194: ok 21315 194: ok 21316 194: ok 21317 194: ok 21318 194: ok 21319 194: ok 21320 194: ok 21321 194: ok 21322 194: ok 21323 194: ok 21324 194: ok 21325 194: ok 21326 194: ok 21327 194: ok 21328 194: ok 21329 194: ok 21330 194: ok 21331 194: ok 21332 194: ok 21333 194: ok 21334 194: ok 21335 194: ok 21336 194: ok 21337 194: ok 21338 194: ok 21339 194: ok 21340 194: ok 21341 194: ok 21342 194: ok 21343 194: ok 21344 194: ok 21345 194: ok 21346 194: ok 21347 194: ok 21348 194: ok 21349 194: ok 21350 194: ok 21351 194: ok 21352 194: ok 21353 194: ok 21354 194: ok 21355 194: ok 21356 194: ok 21357 194: ok 21358 194: ok 21359 194: ok 21360 194: ok 21361 194: ok 21362 194: ok 21363 194: ok 21364 194: ok 21365 194: ok 21366 194: ok 21367 194: ok 21368 194: ok 21369 194: ok 21370 194: ok 21371 194: ok 21372 194: ok 21373 194: ok 21374 194: ok 21375 194: ok 21376 194: ok 21377 194: ok 21378 194: ok 21379 194: ok 21380 194: ok 21381 194: ok 21382 194: ok 21383 194: ok 21384 194: ok 21385 194: ok 21386 194: ok 21387 194: ok 21388 194: ok 21389 194: ok 21390 194: ok 21391 194: ok 21392 194: ok 21393 194: ok 21394 194: ok 21395 194: ok 21396 194: ok 21397 194: ok 21398 194: ok 21399 194: ok 21400 194: ok 21401 194: ok 21402 194: ok 21403 194: ok 21404 194: ok 21405 194: ok 21406 194: ok 21407 194: ok 21408 194: ok 21409 194: ok 21410 194: ok 21411 194: ok 21412 194: ok 21413 194: ok 21414 194: ok 21415 194: ok 21416 194: ok 21417 194: ok 21418 194: ok 21419 194: ok 21420 194: ok 21421 194: ok 21422 194: ok 21423 194: ok 21424 194: ok 21425 194: ok 21426 194: ok 21427 194: ok 21428 194: ok 21429 194: ok 21430 194: ok 21431 194: ok 21432 194: ok 21433 194: ok 21434 194: ok 21435 194: ok 21436 194: ok 21437 194: ok 21438 194: ok 21439 194: ok 21440 194: ok 21441 194: ok 21442 194: ok 21443 194: ok 21444 194: ok 21445 194: ok 21446 194: ok 21447 194: ok 21448 194: ok 21449 194: ok 21450 194: ok 21451 194: ok 21452 194: ok 21453 194: ok 21454 194: ok 21455 194: ok 21456 194: ok 21457 194: ok 21458 194: ok 21459 194: ok 21460 194: ok 21461 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ok 21533 194: ok 21534 194: ok 21535 194: ok 21536 194: ok 21537 194: ok 21538 194: ok 21539 194: ok 21540 194: ok 21541 194: ok 21542 194: ok 21543 194: ok 21544 194: ok 21545 194: ok 21546 194: ok 21547 194: ok 21548 194: ok 21549 194: ok 21550 194: ok 21551 194: ok 21552 194: ok 21553 194: ok 21554 194: ok 21555 194: ok 21556 194: ok 21557 194: ok 21558 194: ok 21559 194: ok 21560 194: ok 21561 194: ok 21562 194: ok 21563 194: ok 21564 194: ok 21565 194: ok 21566 194: ok 21567 194: ok 21568 194: ok 21569 194: ok 21570 194: ok 21571 194: ok 21572 194: ok 21573 194: ok 21574 194: ok 21575 194: ok 21576 194: ok 21577 194: ok 21578 194: ok 21579 194: ok 21580 194: ok 21581 194: ok 21582 194: ok 21583 194: ok 21584 194: ok 21585 194: ok 21586 194: ok 21587 194: ok 21588 194: ok 21589 194: ok 21590 194: ok 21591 194: ok 21592 194: ok 21593 194: ok 21594 194: ok 21595 194: ok 21596 194: ok 21597 194: ok 21598 194: ok 21599 194: ok 21600 194: ok 21601 194: ok 21602 194: ok 21603 194: ok 21604 194: ok 21605 194: ok 21606 194: ok 21607 194: ok 21608 194: ok 21609 194: ok 21610 194: ok 21611 194: ok 21612 194: ok 21613 194: ok 21614 194: ok 21615 194: ok 21616 194: ok 21617 194: ok 21618 194: ok 21619 194: ok 21620 194: ok 21621 194: ok 21622 194: ok 21623 194: ok 21624 194: ok 21625 194: ok 21626 194: ok 21627 194: ok 21628 194: ok 21629 194: ok 21630 194: ok 21631 194: ok 21632 194: ok 21633 194: ok 21634 194: ok 21635 194: ok 21636 194: ok 21637 194: ok 21638 194: ok 21639 194: ok 21640 194: ok 21641 194: ok 21642 194: ok 21643 194: ok 21644 194: ok 21645 194: ok 21646 194: ok 21647 194: ok 21648 194: ok 21649 194: ok 21650 194: ok 21651 194: ok 21652 194: ok 21653 194: ok 21654 194: ok 21655 194: ok 21656 194: ok 21657 194: ok 21658 194: ok 21659 194: ok 21660 194: ok 21661 194: ok 21662 194: ok 21663 194: ok 21664 194: ok 21665 194: ok 21666 194: ok 21667 194: ok 21668 194: ok 21669 194: ok 21670 194: ok 21671 194: ok 21672 194: ok 21673 194: ok 21674 194: ok 21675 194: ok 21676 194: ok 21677 194: ok 21678 194: ok 21679 194: ok 21680 194: ok 21681 194: ok 21682 194: ok 21683 194: ok 21684 194: ok 21685 194: ok 21686 194: ok 21687 194: ok 21688 194: ok 21689 194: ok 21690 194: ok 21691 194: ok 21692 194: ok 21693 194: ok 21694 194: ok 21695 194: ok 21696 194: ok 21697 194: ok 21698 194: ok 21699 194: ok 21700 194: ok 21701 194: ok 21702 194: ok 21703 194: ok 21704 194: ok 21705 194: ok 21706 194: ok 21707 194: ok 21708 194: ok 21709 194: ok 21710 194: ok 21711 194: ok 21712 194: ok 21713 194: ok 21714 194: ok 21715 194: ok 21716 194: ok 21717 194: ok 21718 194: ok 21719 194: ok 21720 194: ok 21721 194: ok 21722 194: ok 21723 194: ok 21724 194: ok 21725 194: ok 21726 194: ok 21727 194: ok 21728 194: ok 21729 194: ok 21730 194: ok 21731 194: ok 21732 194: ok 21733 194: ok 21734 194: ok 21735 194: ok 21736 194: ok 21737 194: ok 21738 194: ok 21739 194: ok 21740 194: ok 21741 194: ok 21742 194: ok 21743 194: ok 21744 194: ok 21745 194: ok 21746 194: ok 21747 194: ok 21748 194: ok 21749 194: ok 21750 194: ok 21751 194: ok 21752 194: ok 21753 194: ok 21754 194: ok 21755 194: ok 21756 194: ok 21757 194: ok 21758 194: ok 21759 194: ok 21760 194: ok 21761 194: ok 21762 194: ok 21763 194: ok 21764 194: ok 21765 194: ok 21766 194: ok 21767 194: ok 21768 194: ok 21769 194: ok 21770 194: ok 21771 194: ok 21772 194: ok 21773 194: ok 21774 194: ok 21775 194: ok 21776 194: ok 21777 194: ok 21778 194: ok 21779 194: ok 21780 194: ok 21781 194: ok 21782 194: ok 21783 194: ok 21784 194: ok 21785 194: ok 21786 194: ok 21787 194: ok 21788 194: ok 21789 194: ok 21790 194: ok 21791 194: ok 21792 194: ok 21793 194: ok 21794 194: ok 21795 194: ok 21796 194: ok 21797 194: ok 21798 194: ok 21799 194: ok 21800 194: ok 21801 194: ok 21802 194: ok 21803 194: ok 21804 194: ok 21805 194: ok 21806 194: ok 21807 194: ok 21808 194: ok 21809 194: ok 21810 194: ok 21811 194: ok 21812 194: ok 21813 194: ok 21814 194: ok 21815 194: ok 21816 194: ok 21817 194: ok 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ok 21961 194: ok 21962 194: ok 21963 194: ok 21964 194: ok 21965 194: ok 21966 194: ok 21967 194: ok 21968 194: ok 21969 194: ok 21970 194: ok 21971 194: ok 21972 194: ok 21973 194: ok 21974 194: ok 21975 194: ok 21976 194: ok 21977 194: ok 21978 194: ok 21979 194: ok 21980 194: ok 21981 194: ok 21982 194: ok 21983 194: ok 21984 194: ok 21985 194: ok 21986 194: ok 21987 194: ok 21988 194: ok 21989 194: ok 21990 194: ok 21991 194: ok 21992 194: ok 21993 194: ok 21994 194: ok 21995 194: ok 21996 194: ok 21997 194: ok 21998 194: ok 21999 194: ok 22000 194: ok 22001 194: ok 22002 194: ok 22003 194: ok 22004 194: ok 22005 194: ok 22006 194: ok 22007 194: ok 22008 194: ok 22009 194: ok 22010 194: ok 22011 194: ok 22012 194: ok 22013 194: ok 22014 194: ok 22015 194: ok 22016 194: ok 22017 194: ok 22018 194: ok 22019 194: ok 22020 194: ok 22021 194: ok 22022 194: ok 22023 194: ok 22024 194: ok 22025 194: ok 22026 194: ok 22027 194: ok 22028 194: ok 22029 194: ok 22030 194: ok 22031 194: ok 22032 194: ok 22033 194: ok 22034 194: ok 22035 194: ok 22036 194: ok 22037 194: ok 22038 194: ok 22039 194: ok 22040 194: ok 22041 194: ok 22042 194: ok 22043 194: ok 22044 194: ok 22045 194: ok 22046 194: ok 22047 194: ok 22048 194: ok 22049 194: ok 22050 194: ok 22051 194: ok 22052 194: ok 22053 194: ok 22054 194: ok 22055 194: ok 22056 194: ok 22057 194: ok 22058 194: ok 22059 194: ok 22060 194: ok 22061 194: ok 22062 194: ok 22063 194: ok 22064 194: ok 22065 194: ok 22066 194: ok 22067 194: ok 22068 194: ok 22069 194: ok 22070 194: ok 22071 194: ok 22072 194: ok 22073 194: ok 22074 194: ok 22075 194: ok 22076 194: ok 22077 194: ok 22078 194: ok 22079 194: ok 22080 194: ok 22081 194: ok 22082 194: ok 22083 194: ok 22084 194: ok 22085 194: ok 22086 194: ok 22087 194: ok 22088 194: ok 22089 194: ok 22090 194: ok 22091 194: ok 22092 194: ok 22093 194: ok 22094 194: ok 22095 194: ok 22096 194: ok 22097 194: ok 22098 194: ok 22099 194: ok 22100 194: ok 22101 194: ok 22102 194: ok 22103 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ok 22175 194: ok 22176 194: ok 22177 194: ok 22178 194: ok 22179 194: ok 22180 194: ok 22181 194: ok 22182 194: ok 22183 194: ok 22184 194: ok 22185 194: ok 22186 194: ok 22187 194: ok 22188 194: ok 22189 194: ok 22190 194: ok 22191 194: ok 22192 194: ok 22193 194: ok 22194 194: ok 22195 194: ok 22196 194: ok 22197 194: ok 22198 194: ok 22199 194: ok 22200 194: ok 22201 194: ok 22202 194: ok 22203 194: ok 22204 194: ok 22205 194: ok 22206 194: ok 22207 194: ok 22208 194: ok 22209 194: ok 22210 194: ok 22211 194: ok 22212 194: ok 22213 194: ok 22214 194: ok 22215 194: ok 22216 194: ok 22217 194: ok 22218 194: ok 22219 194: ok 22220 194: ok 22221 194: ok 22222 194: ok 22223 194: ok 22224 194: ok 22225 194: ok 22226 194: ok 22227 194: ok 22228 194: ok 22229 194: ok 22230 194: ok 22231 194: ok 22232 194: ok 22233 194: ok 22234 194: ok 22235 194: ok 22236 194: ok 22237 194: ok 22238 194: ok 22239 194: ok 22240 194: ok 22241 194: ok 22242 194: ok 22243 194: ok 22244 194: ok 22245 194: ok 22246 194: ok 22247 194: ok 22248 194: ok 22249 194: ok 22250 194: ok 22251 194: ok 22252 194: ok 22253 194: ok 22254 194: ok 22255 194: ok 22256 194: ok 22257 194: ok 22258 194: ok 22259 194: ok 22260 194: ok 22261 194: ok 22262 194: ok 22263 194: ok 22264 194: ok 22265 194: ok 22266 194: ok 22267 194: ok 22268 194: ok 22269 194: ok 22270 194: ok 22271 194: ok 22272 194: ok 22273 194: ok 22274 194: ok 22275 194: ok 22276 194: ok 22277 194: ok 22278 194: ok 22279 194: ok 22280 194: ok 22281 194: ok 22282 194: ok 22283 194: ok 22284 194: ok 22285 194: ok 22286 194: ok 22287 194: ok 22288 194: ok 22289 194: ok 22290 194: ok 22291 194: ok 22292 194: ok 22293 194: ok 22294 194: ok 22295 194: ok 22296 194: ok 22297 194: ok 22298 194: ok 22299 194: ok 22300 194: ok 22301 194: ok 22302 194: ok 22303 194: ok 22304 194: ok 22305 194: ok 22306 194: ok 22307 194: ok 22308 194: ok 22309 194: ok 22310 194: ok 22311 194: ok 22312 194: ok 22313 194: ok 22314 194: ok 22315 194: ok 22316 194: ok 22317 194: ok 22318 194: ok 22319 194: ok 22320 194: ok 22321 194: ok 22322 194: ok 22323 194: ok 22324 194: ok 22325 194: ok 22326 194: ok 22327 194: ok 22328 194: ok 22329 194: ok 22330 194: ok 22331 194: ok 22332 194: ok 22333 194: ok 22334 194: ok 22335 194: ok 22336 194: ok 22337 194: ok 22338 194: ok 22339 194: ok 22340 194: ok 22341 194: ok 22342 194: ok 22343 194: ok 22344 194: ok 22345 194: ok 22346 194: ok 22347 194: ok 22348 194: ok 22349 194: ok 22350 194: ok 22351 194: ok 22352 194: ok 22353 194: ok 22354 194: ok 22355 194: ok 22356 194: ok 22357 194: ok 22358 194: ok 22359 194: ok 22360 194: ok 22361 194: ok 22362 194: ok 22363 194: ok 22364 194: ok 22365 194: ok 22366 194: ok 22367 194: ok 22368 194: ok 22369 194: ok 22370 194: ok 22371 194: ok 22372 194: ok 22373 194: ok 22374 194: ok 22375 194: ok 22376 194: ok 22377 194: ok 22378 194: ok 22379 194: ok 22380 194: ok 22381 194: ok 22382 194: ok 22383 194: ok 22384 194: ok 22385 194: ok 22386 194: ok 22387 194: ok 22388 194: ok 22389 194: ok 22390 194: ok 22391 194: ok 22392 194: ok 22393 194: ok 22394 194: ok 22395 194: ok 22396 194: ok 22397 194: ok 22398 194: ok 22399 194: ok 22400 194: ok 22401 194: ok 22402 194: ok 22403 194: ok 22404 194: ok 22405 194: ok 22406 194: ok 22407 194: ok 22408 194: ok 22409 194: ok 22410 194: ok 22411 194: ok 22412 194: ok 22413 194: ok 22414 194: ok 22415 194: ok 22416 194: ok 22417 194: ok 22418 194: ok 22419 194: ok 22420 194: ok 22421 194: ok 22422 194: ok 22423 194: ok 22424 194: ok 22425 194: ok 22426 194: ok 22427 194: ok 22428 194: ok 22429 194: ok 22430 194: ok 22431 194: ok 22432 194: ok 22433 194: ok 22434 194: ok 22435 194: ok 22436 194: ok 22437 194: ok 22438 194: ok 22439 194: ok 22440 194: ok 22441 194: ok 22442 194: ok 22443 194: ok 22444 194: ok 22445 194: ok 22446 194: ok 22447 194: ok 22448 194: ok 22449 194: ok 22450 194: ok 22451 194: ok 22452 194: ok 22453 194: ok 22454 194: ok 22455 194: ok 22456 194: ok 22457 194: ok 22458 194: ok 22459 194: ok 22460 194: ok 22461 194: ok 22462 194: ok 22463 194: ok 22464 194: ok 22465 194: ok 22466 194: ok 22467 194: ok 22468 194: ok 22469 194: ok 22470 194: ok 22471 194: ok 22472 194: ok 22473 194: ok 22474 194: ok 22475 194: ok 22476 194: ok 22477 194: ok 22478 194: ok 22479 194: ok 22480 194: ok 22481 194: ok 22482 194: ok 22483 194: ok 22484 194: ok 22485 194: ok 22486 194: ok 22487 194: ok 22488 194: ok 22489 194: ok 22490 194: ok 22491 194: ok 22492 194: ok 22493 194: ok 22494 194: ok 22495 194: ok 22496 194: ok 22497 194: ok 22498 194: ok 22499 194: ok 22500 194: ok 22501 194: ok 22502 194: ok 22503 194: ok 22504 194: ok 22505 194: ok 22506 194: ok 22507 194: ok 22508 194: ok 22509 194: ok 22510 194: ok 22511 194: ok 22512 194: ok 22513 194: ok 22514 194: ok 22515 194: ok 22516 194: ok 22517 194: ok 22518 194: ok 22519 194: ok 22520 194: ok 22521 194: ok 22522 194: ok 22523 194: ok 22524 194: ok 22525 194: ok 22526 194: ok 22527 194: ok 22528 194: ok 22529 194: ok 22530 194: ok 22531 194: ok 22532 194: ok 22533 194: ok 22534 194: ok 22535 194: ok 22536 194: ok 22537 194: ok 22538 194: ok 22539 194: ok 22540 194: ok 22541 194: ok 22542 194: ok 22543 194: ok 22544 194: ok 22545 194: ok 22546 194: ok 22547 194: ok 22548 194: ok 22549 194: ok 22550 194: ok 22551 194: ok 22552 194: ok 22553 194: ok 22554 194: ok 22555 194: ok 22556 194: ok 22557 194: ok 22558 194: ok 22559 194: ok 22560 194: ok 22561 194: ok 22562 194: ok 22563 194: ok 22564 194: ok 22565 194: ok 22566 194: ok 22567 194: ok 22568 194: ok 22569 194: ok 22570 194: ok 22571 194: ok 22572 194: ok 22573 194: ok 22574 194: ok 22575 194: ok 22576 194: ok 22577 194: ok 22578 194: ok 22579 194: ok 22580 194: ok 22581 194: ok 22582 194: ok 22583 194: ok 22584 194: ok 22585 194: ok 22586 194: ok 22587 194: ok 22588 194: ok 22589 194: ok 22590 194: ok 22591 194: ok 22592 194: ok 22593 194: ok 22594 194: ok 22595 194: ok 22596 194: ok 22597 194: ok 22598 194: ok 22599 194: ok 22600 194: ok 22601 194: ok 22602 194: ok 22603 194: ok 22604 194: ok 22605 194: ok 22606 194: ok 22607 194: ok 22608 194: ok 22609 194: ok 22610 194: ok 22611 194: ok 22612 194: ok 22613 194: ok 22614 194: ok 22615 194: ok 22616 194: ok 22617 194: ok 22618 194: ok 22619 194: ok 22620 194: ok 22621 194: ok 22622 194: ok 22623 194: ok 22624 194: ok 22625 194: ok 22626 194: ok 22627 194: ok 22628 194: ok 22629 194: ok 22630 194: ok 22631 194: ok 22632 194: ok 22633 194: ok 22634 194: ok 22635 194: ok 22636 194: ok 22637 194: ok 22638 194: ok 22639 194: ok 22640 194: ok 22641 194: ok 22642 194: ok 22643 194: ok 22644 194: ok 22645 194: ok 22646 194: ok 22647 194: ok 22648 194: ok 22649 194: ok 22650 194: ok 22651 194: ok 22652 194: ok 22653 194: ok 22654 194: ok 22655 194: ok 22656 194: ok 22657 194: ok 22658 194: ok 22659 194: ok 22660 194: ok 22661 194: ok 22662 194: ok 22663 194: ok 22664 194: ok 22665 194: ok 22666 194: ok 22667 194: ok 22668 194: ok 22669 194: ok 22670 194: ok 22671 194: ok 22672 194: ok 22673 194: ok 22674 194: ok 22675 194: ok 22676 194: ok 22677 194: ok 22678 194: ok 22679 194: ok 22680 194: ok 22681 194: ok 22682 194: ok 22683 194: ok 22684 194: ok 22685 194: ok 22686 194: ok 22687 194: ok 22688 194: ok 22689 194: ok 22690 194: ok 22691 194: ok 22692 194: ok 22693 194: ok 22694 194: ok 22695 194: ok 22696 194: ok 22697 194: ok 22698 194: ok 22699 194: ok 22700 194: ok 22701 194: ok 22702 194: ok 22703 194: ok 22704 194: ok 22705 194: ok 22706 194: ok 22707 194: ok 22708 194: ok 22709 194: ok 22710 194: ok 22711 194: ok 22712 194: ok 22713 194: ok 22714 194: ok 22715 194: ok 22716 194: ok 22717 194: ok 22718 194: ok 22719 194: ok 22720 194: ok 22721 194: ok 22722 194: ok 22723 194: ok 22724 194: ok 22725 194: ok 22726 194: ok 22727 194: ok 22728 194: ok 22729 194: ok 22730 194: ok 22731 194: ok 22732 194: ok 22733 194: ok 22734 194: ok 22735 194: ok 22736 194: ok 22737 194: ok 22738 194: ok 22739 194: ok 22740 194: ok 22741 194: ok 22742 194: ok 22743 194: ok 22744 194: ok 22745 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ok 22817 194: ok 22818 194: ok 22819 194: ok 22820 194: ok 22821 194: ok 22822 194: ok 22823 194: ok 22824 194: ok 22825 194: ok 22826 194: ok 22827 194: ok 22828 194: ok 22829 194: ok 22830 194: ok 22831 194: ok 22832 194: ok 22833 194: ok 22834 194: ok 22835 194: ok 22836 194: ok 22837 194: ok 22838 194: ok 22839 194: ok 22840 194: ok 22841 194: ok 22842 194: ok 22843 194: ok 22844 194: ok 22845 194: ok 22846 194: ok 22847 194: ok 22848 194: ok 22849 194: ok 22850 194: ok 22851 194: ok 22852 194: ok 22853 194: ok 22854 194: ok 22855 194: ok 22856 194: ok 22857 194: ok 22858 194: ok 22859 194: ok 22860 194: ok 22861 194: ok 22862 194: ok 22863 194: ok 22864 194: ok 22865 194: ok 22866 194: ok 22867 194: ok 22868 194: ok 22869 194: ok 22870 194: ok 22871 194: ok 22872 194: ok 22873 194: ok 22874 194: ok 22875 194: ok 22876 194: ok 22877 194: ok 22878 194: ok 22879 194: ok 22880 194: ok 22881 194: ok 22882 194: ok 22883 194: ok 22884 194: ok 22885 194: ok 22886 194: ok 22887 194: ok 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ok 23245 194: ok 23246 194: ok 23247 194: ok 23248 194: ok 23249 194: ok 23250 194: ok 23251 194: ok 23252 194: ok 23253 194: ok 23254 194: ok 23255 194: ok 23256 194: ok 23257 194: ok 23258 194: ok 23259 194: ok 23260 194: ok 23261 194: ok 23262 194: ok 23263 194: ok 23264 194: ok 23265 194: ok 23266 194: ok 23267 194: ok 23268 194: ok 23269 194: ok 23270 194: ok 23271 194: ok 23272 194: ok 23273 194: ok 23274 194: ok 23275 194: ok 23276 194: ok 23277 194: ok 23278 194: ok 23279 194: ok 23280 194: ok 23281 194: ok 23282 194: ok 23283 194: ok 23284 194: ok 23285 194: ok 23286 194: ok 23287 194: ok 23288 194: ok 23289 194: ok 23290 194: ok 23291 194: ok 23292 194: ok 23293 194: ok 23294 194: ok 23295 194: ok 23296 194: ok 23297 194: ok 23298 194: ok 23299 194: ok 23300 194: ok 23301 194: ok 23302 194: ok 23303 194: ok 23304 194: ok 23305 194: ok 23306 194: ok 23307 194: ok 23308 194: ok 23309 194: ok 23310 194: ok 23311 194: ok 23312 194: ok 23313 194: ok 23314 194: ok 23315 194: ok 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ok 23459 194: ok 23460 194: ok 23461 194: ok 23462 194: ok 23463 194: ok 23464 194: ok 23465 194: ok 23466 194: ok 23467 194: ok 23468 194: ok 23469 194: ok 23470 194: ok 23471 194: ok 23472 194: ok 23473 194: ok 23474 194: ok 23475 194: ok 23476 194: ok 23477 194: ok 23478 194: ok 23479 194: ok 23480 194: ok 23481 194: ok 23482 194: ok 23483 194: ok 23484 194: ok 23485 194: ok 23486 194: ok 23487 194: ok 23488 194: ok 23489 194: ok 23490 194: ok 23491 194: ok 23492 194: ok 23493 194: ok 23494 194: ok 23495 194: ok 23496 194: ok 23497 194: ok 23498 194: ok 23499 194: ok 23500 194: ok 23501 194: ok 23502 194: ok 23503 194: ok 23504 194: ok 23505 194: ok 23506 194: ok 23507 194: ok 23508 194: ok 23509 194: ok 23510 194: ok 23511 194: ok 23512 194: ok 23513 194: ok 23514 194: ok 23515 194: ok 23516 194: ok 23517 194: ok 23518 194: ok 23519 194: ok 23520 194: ok 23521 194: ok 23522 194: ok 23523 194: ok 23524 194: ok 23525 194: ok 23526 194: ok 23527 194: ok 23528 194: ok 23529 194: ok 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ok 24101 194: ok 24102 194: ok 24103 194: ok 24104 194: ok 24105 194: ok 24106 194: ok 24107 194: ok 24108 194: ok 24109 194: ok 24110 194: ok 24111 194: ok 24112 194: ok 24113 194: ok 24114 194: ok 24115 194: ok 24116 194: ok 24117 194: ok 24118 194: ok 24119 194: ok 24120 194: ok 24121 194: ok 24122 194: ok 24123 194: ok 24124 194: ok 24125 194: ok 24126 194: ok 24127 194: ok 24128 194: ok 24129 194: ok 24130 194: ok 24131 194: ok 24132 194: ok 24133 194: ok 24134 194: ok 24135 194: ok 24136 194: ok 24137 194: ok 24138 194: ok 24139 194: ok 24140 194: ok 24141 194: ok 24142 194: ok 24143 194: ok 24144 194: ok 24145 194: ok 24146 194: ok 24147 194: ok 24148 194: ok 24149 194: ok 24150 194: ok 24151 194: ok 24152 194: ok 24153 194: ok 24154 194: ok 24155 194: ok 24156 194: ok 24157 194: ok 24158 194: ok 24159 194: ok 24160 194: ok 24161 194: ok 24162 194: ok 24163 194: ok 24164 194: ok 24165 194: ok 24166 194: ok 24167 194: ok 24168 194: ok 24169 194: ok 24170 194: ok 24171 194: ok 24172 194: ok 24173 194: ok 24174 194: ok 24175 194: ok 24176 194: ok 24177 194: ok 24178 194: ok 24179 194: ok 24180 194: ok 24181 194: ok 24182 194: ok 24183 194: ok 24184 194: ok 24185 194: ok 24186 194: ok 24187 194: ok 24188 194: ok 24189 194: ok 24190 194: ok 24191 194: ok 24192 194: ok 24193 194: ok 24194 194: ok 24195 194: ok 24196 194: ok 24197 194: ok 24198 194: ok 24199 194: ok 24200 194: ok 24201 194: ok 24202 194: ok 24203 194: ok 24204 194: ok 24205 194: ok 24206 194: ok 24207 194: ok 24208 194: ok 24209 194: ok 24210 194: ok 24211 194: ok 24212 194: ok 24213 194: ok 24214 194: ok 24215 194: ok 24216 194: ok 24217 194: ok 24218 194: ok 24219 194: ok 24220 194: ok 24221 194: ok 24222 194: ok 24223 194: ok 24224 194: ok 24225 194: ok 24226 194: ok 24227 194: ok 24228 194: ok 24229 194: ok 24230 194: ok 24231 194: ok 24232 194: ok 24233 194: ok 24234 194: ok 24235 194: ok 24236 194: ok 24237 194: ok 24238 194: ok 24239 194: ok 24240 194: ok 24241 194: ok 24242 194: ok 24243 194: ok 24244 194: ok 24245 194: ok 24246 194: ok 24247 194: ok 24248 194: ok 24249 194: ok 24250 194: ok 24251 194: ok 24252 194: ok 24253 194: ok 24254 194: ok 24255 194: ok 24256 194: ok 24257 194: ok 24258 194: ok 24259 194: ok 24260 194: ok 24261 194: ok 24262 194: ok 24263 194: ok 24264 194: ok 24265 194: ok 24266 194: ok 24267 194: ok 24268 194: ok 24269 194: ok 24270 194: ok 24271 194: ok 24272 194: ok 24273 194: ok 24274 194: ok 24275 194: ok 24276 194: ok 24277 194: ok 24278 194: ok 24279 194: ok 24280 194: ok 24281 194: ok 24282 194: ok 24283 194: ok 24284 194: ok 24285 194: ok 24286 194: ok 24287 194: ok 24288 194: ok 24289 194: ok 24290 194: ok 24291 194: ok 24292 194: ok 24293 194: ok 24294 194: ok 24295 194: ok 24296 194: ok 24297 194: ok 24298 194: ok 24299 194: ok 24300 194: ok 24301 194: ok 24302 194: ok 24303 194: ok 24304 194: ok 24305 194: ok 24306 194: ok 24307 194: ok 24308 194: ok 24309 194: ok 24310 194: ok 24311 194: ok 24312 194: ok 24313 194: ok 24314 194: ok 24315 194: ok 24316 194: ok 24317 194: ok 24318 194: ok 24319 194: ok 24320 194: ok 24321 194: ok 24322 194: ok 24323 194: ok 24324 194: ok 24325 194: ok 24326 194: ok 24327 194: ok 24328 194: ok 24329 194: ok 24330 194: ok 24331 194: ok 24332 194: ok 24333 194: ok 24334 194: ok 24335 194: ok 24336 194: ok 24337 194: ok 24338 194: ok 24339 194: ok 24340 194: ok 24341 194: ok 24342 194: ok 24343 194: ok 24344 194: ok 24345 194: ok 24346 194: ok 24347 194: ok 24348 194: ok 24349 194: ok 24350 194: ok 24351 194: ok 24352 194: ok 24353 194: ok 24354 194: ok 24355 194: ok 24356 194: ok 24357 194: ok 24358 194: ok 24359 194: ok 24360 194: ok 24361 194: ok 24362 194: ok 24363 194: ok 24364 194: ok 24365 194: ok 24366 194: ok 24367 194: ok 24368 194: ok 24369 194: ok 24370 194: ok 24371 194: ok 24372 194: ok 24373 194: ok 24374 194: ok 24375 194: ok 24376 194: ok 24377 194: ok 24378 194: ok 24379 194: ok 24380 194: ok 24381 194: ok 24382 194: ok 24383 194: ok 24384 194: ok 24385 194: ok 24386 194: ok 24387 194: ok 24388 194: ok 24389 194: ok 24390 194: ok 24391 194: ok 24392 194: ok 24393 194: ok 24394 194: ok 24395 194: ok 24396 194: ok 24397 194: ok 24398 194: ok 24399 194: ok 24400 194: ok 24401 194: ok 24402 194: ok 24403 194: ok 24404 194: ok 24405 194: ok 24406 194: ok 24407 194: ok 24408 194: ok 24409 194: ok 24410 194: ok 24411 194: ok 24412 194: ok 24413 194: ok 24414 194: ok 24415 194: ok 24416 194: ok 24417 194: ok 24418 194: ok 24419 194: ok 24420 194: ok 24421 194: ok 24422 194: ok 24423 194: ok 24424 194: ok 24425 194: ok 24426 194: ok 24427 194: ok 24428 194: ok 24429 194: ok 24430 194: ok 24431 194: ok 24432 194: ok 24433 194: ok 24434 194: ok 24435 194: ok 24436 194: ok 24437 194: ok 24438 194: ok 24439 194: ok 24440 194: ok 24441 194: ok 24442 194: ok 24443 194: ok 24444 194: ok 24445 194: ok 24446 194: ok 24447 194: ok 24448 194: ok 24449 194: ok 24450 194: ok 24451 194: ok 24452 194: ok 24453 194: ok 24454 194: ok 24455 194: ok 24456 194: ok 24457 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ok 24529 194: ok 24530 194: ok 24531 194: ok 24532 194: ok 24533 194: ok 24534 194: ok 24535 194: ok 24536 194: ok 24537 194: ok 24538 194: ok 24539 194: ok 24540 194: ok 24541 194: ok 24542 194: ok 24543 194: ok 24544 194: ok 24545 194: ok 24546 194: ok 24547 194: ok 24548 194: ok 24549 194: ok 24550 194: ok 24551 194: ok 24552 194: ok 24553 194: ok 24554 194: ok 24555 194: ok 24556 194: ok 24557 194: ok 24558 194: ok 24559 194: ok 24560 194: ok 24561 194: ok 24562 194: ok 24563 194: ok 24564 194: ok 24565 194: ok 24566 194: ok 24567 194: ok 24568 194: ok 24569 194: ok 24570 194: ok 24571 194: ok 24572 194: ok 24573 194: ok 24574 194: ok 24575 194: ok 24576 194: ok 24577 194: ok 24578 194: ok 24579 194: ok 24580 194: ok 24581 194: ok 24582 194: ok 24583 194: ok 24584 194: ok 24585 194: ok 24586 194: ok 24587 194: ok 24588 194: ok 24589 194: ok 24590 194: ok 24591 194: ok 24592 194: ok 24593 194: ok 24594 194: ok 24595 194: ok 24596 194: ok 24597 194: ok 24598 194: ok 24599 194: ok 24600 194: ok 24601 194: ok 24602 194: ok 24603 194: ok 24604 194: ok 24605 194: ok 24606 194: ok 24607 194: ok 24608 194: ok 24609 194: ok 24610 194: ok 24611 194: ok 24612 194: ok 24613 194: ok 24614 194: ok 24615 194: ok 24616 194: ok 24617 194: ok 24618 194: ok 24619 194: ok 24620 194: ok 24621 194: ok 24622 194: ok 24623 194: ok 24624 194: ok 24625 194: ok 24626 194: ok 24627 194: ok 24628 194: ok 24629 194: ok 24630 194: ok 24631 194: ok 24632 194: ok 24633 194: ok 24634 194: ok 24635 194: ok 24636 194: ok 24637 194: ok 24638 194: ok 24639 194: ok 24640 194: ok 24641 194: ok 24642 194: ok 24643 194: ok 24644 194: ok 24645 194: ok 24646 194: ok 24647 194: ok 24648 194: ok 24649 194: ok 24650 194: ok 24651 194: ok 24652 194: ok 24653 194: ok 24654 194: ok 24655 194: ok 24656 194: ok 24657 194: ok 24658 194: ok 24659 194: ok 24660 194: ok 24661 194: ok 24662 194: ok 24663 194: ok 24664 194: ok 24665 194: ok 24666 194: ok 24667 194: ok 24668 194: ok 24669 194: ok 24670 194: ok 24671 194: ok 24672 194: ok 24673 194: ok 24674 194: ok 24675 194: ok 24676 194: ok 24677 194: ok 24678 194: ok 24679 194: ok 24680 194: ok 24681 194: ok 24682 194: ok 24683 194: ok 24684 194: ok 24685 194: ok 24686 194: ok 24687 194: ok 24688 194: ok 24689 194: ok 24690 194: ok 24691 194: ok 24692 194: ok 24693 194: ok 24694 194: ok 24695 194: ok 24696 194: ok 24697 194: ok 24698 194: ok 24699 194: ok 24700 194: ok 24701 194: ok 24702 194: ok 24703 194: ok 24704 194: ok 24705 194: ok 24706 194: ok 24707 194: ok 24708 194: ok 24709 194: ok 24710 194: ok 24711 194: ok 24712 194: ok 24713 194: ok 24714 194: ok 24715 194: ok 24716 194: ok 24717 194: ok 24718 194: ok 24719 194: ok 24720 194: ok 24721 194: ok 24722 194: ok 24723 194: ok 24724 194: ok 24725 194: ok 24726 194: ok 24727 194: ok 24728 194: ok 24729 194: ok 24730 194: ok 24731 194: ok 24732 194: ok 24733 194: ok 24734 194: ok 24735 194: ok 24736 194: ok 24737 194: ok 24738 194: ok 24739 194: ok 24740 194: ok 24741 194: ok 24742 194: ok 24743 194: ok 24744 194: ok 24745 194: ok 24746 194: ok 24747 194: ok 24748 194: ok 24749 194: ok 24750 194: ok 24751 194: ok 24752 194: ok 24753 194: ok 24754 194: ok 24755 194: ok 24756 194: ok 24757 194: ok 24758 194: ok 24759 194: ok 24760 194: ok 24761 194: ok 24762 194: ok 24763 194: ok 24764 194: ok 24765 194: ok 24766 194: ok 24767 194: ok 24768 194: ok 24769 194: ok 24770 194: ok 24771 194: ok 24772 194: ok 24773 194: ok 24774 194: ok 24775 194: ok 24776 194: ok 24777 194: ok 24778 194: ok 24779 194: ok 24780 194: ok 24781 194: ok 24782 194: ok 24783 194: ok 24784 194: ok 24785 194: ok 24786 194: ok 24787 194: ok 24788 194: ok 24789 194: ok 24790 194: ok 24791 194: ok 24792 194: ok 24793 194: ok 24794 194: ok 24795 194: ok 24796 194: ok 24797 194: ok 24798 194: ok 24799 194: ok 24800 194: ok 24801 194: ok 24802 194: ok 24803 194: ok 24804 194: ok 24805 194: ok 24806 194: ok 24807 194: ok 24808 194: ok 24809 194: ok 24810 194: ok 24811 194: ok 24812 194: ok 24813 194: ok 24814 194: ok 24815 194: ok 24816 194: ok 24817 194: ok 24818 194: ok 24819 194: ok 24820 194: ok 24821 194: ok 24822 194: ok 24823 194: ok 24824 194: ok 24825 194: ok 24826 194: ok 24827 194: ok 24828 194: ok 24829 194: ok 24830 194: ok 24831 194: ok 24832 194: ok 24833 194: ok 24834 194: ok 24835 194: ok 24836 194: ok 24837 194: ok 24838 194: ok 24839 194: ok 24840 194: ok 24841 194: ok 24842 194: ok 24843 194: ok 24844 194: ok 24845 194: ok 24846 194: ok 24847 194: ok 24848 194: ok 24849 194: ok 24850 194: ok 24851 194: ok 24852 194: ok 24853 194: ok 24854 194: ok 24855 194: ok 24856 194: ok 24857 194: ok 24858 194: ok 24859 194: ok 24860 194: ok 24861 194: ok 24862 194: ok 24863 194: ok 24864 194: ok 24865 194: ok 24866 194: ok 24867 194: ok 24868 194: ok 24869 194: ok 24870 194: ok 24871 194: ok 24872 194: ok 24873 194: ok 24874 194: ok 24875 194: ok 24876 194: ok 24877 194: ok 24878 194: ok 24879 194: ok 24880 194: ok 24881 194: ok 24882 194: ok 24883 194: ok 24884 194: ok 24885 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ok 24957 194: ok 24958 194: ok 24959 194: ok 24960 194: ok 24961 194: ok 24962 194: ok 24963 194: ok 24964 194: ok 24965 194: ok 24966 194: ok 24967 194: ok 24968 194: ok 24969 194: ok 24970 194: ok 24971 194: ok 24972 194: ok 24973 194: ok 24974 194: ok 24975 194: ok 24976 194: ok 24977 194: ok 24978 194: ok 24979 194: ok 24980 194: ok 24981 194: ok 24982 194: ok 24983 194: ok 24984 194: ok 24985 194: ok 24986 194: ok 24987 194: ok 24988 194: ok 24989 194: ok 24990 194: ok 24991 194: ok 24992 194: ok 24993 194: ok 24994 194: ok 24995 194: ok 24996 194: ok 24997 194: ok 24998 194: ok 24999 194: ok 25000 194: ok 25001 194: ok 25002 194: ok 25003 194: ok 25004 194: ok 25005 194: ok 25006 194: ok 25007 194: ok 25008 194: ok 25009 194: ok 25010 194: ok 25011 194: ok 25012 194: ok 25013 194: ok 25014 194: ok 25015 194: ok 25016 194: ok 25017 194: ok 25018 194: ok 25019 194: ok 25020 194: ok 25021 194: ok 25022 194: ok 25023 194: ok 25024 194: ok 25025 194: ok 25026 194: ok 25027 194: ok 25028 194: ok 25029 194: ok 25030 194: ok 25031 194: ok 25032 194: ok 25033 194: ok 25034 194: ok 25035 194: ok 25036 194: ok 25037 194: ok 25038 194: ok 25039 194: ok 25040 194: ok 25041 194: ok 25042 194: ok 25043 194: ok 25044 194: ok 25045 194: ok 25046 194: ok 25047 194: ok 25048 194: ok 25049 194: ok 25050 194: ok 25051 194: ok 25052 194: ok 25053 194: ok 25054 194: ok 25055 194: ok 25056 194: ok 25057 194: ok 25058 194: ok 25059 194: ok 25060 194: ok 25061 194: ok 25062 194: ok 25063 194: ok 25064 194: ok 25065 194: ok 25066 194: ok 25067 194: ok 25068 194: ok 25069 194: ok 25070 194: ok 25071 194: ok 25072 194: ok 25073 194: ok 25074 194: ok 25075 194: ok 25076 194: ok 25077 194: ok 25078 194: ok 25079 194: ok 25080 194: ok 25081 194: ok 25082 194: ok 25083 194: ok 25084 194: ok 25085 194: ok 25086 194: ok 25087 194: ok 25088 194: ok 25089 194: ok 25090 194: ok 25091 194: ok 25092 194: ok 25093 194: ok 25094 194: ok 25095 194: ok 25096 194: ok 25097 194: ok 25098 194: ok 25099 194: ok 25100 194: ok 25101 194: ok 25102 194: ok 25103 194: ok 25104 194: ok 25105 194: ok 25106 194: ok 25107 194: ok 25108 194: ok 25109 194: ok 25110 194: ok 25111 194: ok 25112 194: ok 25113 194: ok 25114 194: ok 25115 194: ok 25116 194: ok 25117 194: ok 25118 194: ok 25119 194: ok 25120 194: ok 25121 194: ok 25122 194: ok 25123 194: ok 25124 194: ok 25125 194: ok 25126 194: ok 25127 194: ok 25128 194: ok 25129 194: ok 25130 194: ok 25131 194: ok 25132 194: ok 25133 194: ok 25134 194: ok 25135 194: ok 25136 194: ok 25137 194: ok 25138 194: ok 25139 194: ok 25140 194: ok 25141 194: ok 25142 194: ok 25143 194: ok 25144 194: ok 25145 194: ok 25146 194: ok 25147 194: ok 25148 194: ok 25149 194: ok 25150 194: ok 25151 194: ok 25152 194: ok 25153 194: ok 25154 194: ok 25155 194: ok 25156 194: ok 25157 194: ok 25158 194: ok 25159 194: ok 25160 194: ok 25161 194: ok 25162 194: ok 25163 194: ok 25164 194: ok 25165 194: ok 25166 194: ok 25167 194: ok 25168 194: ok 25169 194: ok 25170 194: ok 25171 194: ok 25172 194: ok 25173 194: ok 25174 194: ok 25175 194: ok 25176 194: ok 25177 194: ok 25178 194: ok 25179 194: ok 25180 194: ok 25181 194: ok 25182 194: ok 25183 194: ok 25184 194: ok 25185 194: ok 25186 194: ok 25187 194: ok 25188 194: ok 25189 194: ok 25190 194: ok 25191 194: ok 25192 194: ok 25193 194: ok 25194 194: ok 25195 194: ok 25196 194: ok 25197 194: ok 25198 194: ok 25199 194: ok 25200 194: ok 25201 194: ok 25202 194: ok 25203 194: ok 25204 194: ok 25205 194: ok 25206 194: ok 25207 194: ok 25208 194: ok 25209 194: ok 25210 194: ok 25211 194: ok 25212 194: ok 25213 194: ok 25214 194: ok 25215 194: ok 25216 194: ok 25217 194: ok 25218 194: ok 25219 194: ok 25220 194: ok 25221 194: ok 25222 194: ok 25223 194: ok 25224 194: ok 25225 194: ok 25226 194: ok 25227 194: ok 25228 194: ok 25229 194: ok 25230 194: ok 25231 194: ok 25232 194: ok 25233 194: ok 25234 194: ok 25235 194: ok 25236 194: ok 25237 194: ok 25238 194: ok 25239 194: ok 25240 194: ok 25241 194: ok 25242 194: ok 25243 194: ok 25244 194: ok 25245 194: ok 25246 194: ok 25247 194: ok 25248 194: ok 25249 194: ok 25250 194: ok 25251 194: ok 25252 194: ok 25253 194: ok 25254 194: ok 25255 194: ok 25256 194: ok 25257 194: ok 25258 194: ok 25259 194: ok 25260 194: ok 25261 194: ok 25262 194: ok 25263 194: ok 25264 194: ok 25265 194: ok 25266 194: ok 25267 194: ok 25268 194: ok 25269 194: ok 25270 194: ok 25271 194: ok 25272 194: ok 25273 194: ok 25274 194: ok 25275 194: ok 25276 194: ok 25277 194: ok 25278 194: ok 25279 194: ok 25280 194: ok 25281 194: ok 25282 194: ok 25283 194: ok 25284 194: ok 25285 194: ok 25286 194: ok 25287 194: ok 25288 194: ok 25289 194: ok 25290 194: ok 25291 194: ok 25292 194: ok 25293 194: ok 25294 194: ok 25295 194: ok 25296 194: ok 25297 194: ok 25298 194: ok 25299 194: ok 25300 194: ok 25301 194: ok 25302 194: ok 25303 194: ok 25304 194: ok 25305 194: ok 25306 194: ok 25307 194: ok 25308 194: ok 25309 194: ok 25310 194: ok 25311 194: ok 25312 194: ok 25313 194: ok 25314 194: ok 25315 194: ok 25316 194: ok 25317 194: ok 25318 194: ok 25319 194: ok 25320 194: ok 25321 194: ok 25322 194: ok 25323 194: ok 25324 194: ok 25325 194: ok 25326 194: ok 25327 194: ok 25328 194: ok 25329 194: ok 25330 194: ok 25331 194: ok 25332 194: ok 25333 194: ok 25334 194: ok 25335 194: ok 25336 194: ok 25337 194: ok 25338 194: ok 25339 194: ok 25340 194: ok 25341 194: ok 25342 194: ok 25343 194: ok 25344 194: ok 25345 194: ok 25346 194: ok 25347 194: ok 25348 194: ok 25349 194: ok 25350 194: ok 25351 194: ok 25352 194: ok 25353 194: ok 25354 194: ok 25355 194: ok 25356 194: ok 25357 194: ok 25358 194: ok 25359 194: ok 25360 194: ok 25361 194: ok 25362 194: ok 25363 194: ok 25364 194: ok 25365 194: ok 25366 194: ok 25367 194: ok 25368 194: ok 25369 194: ok 25370 194: ok 25371 194: ok 25372 194: ok 25373 194: ok 25374 194: ok 25375 194: ok 25376 194: ok 25377 194: ok 25378 194: ok 25379 194: ok 25380 194: ok 25381 194: ok 25382 194: ok 25383 194: ok 25384 194: ok 25385 194: ok 25386 194: ok 25387 194: ok 25388 194: ok 25389 194: ok 25390 194: ok 25391 194: ok 25392 194: ok 25393 194: ok 25394 194: ok 25395 194: ok 25396 194: ok 25397 194: ok 25398 194: ok 25399 194: ok 25400 194: ok 25401 194: ok 25402 194: ok 25403 194: ok 25404 194: ok 25405 194: ok 25406 194: ok 25407 194: ok 25408 194: ok 25409 194: ok 25410 194: ok 25411 194: ok 25412 194: ok 25413 194: ok 25414 194: ok 25415 194: ok 25416 194: ok 25417 194: ok 25418 194: ok 25419 194: ok 25420 194: ok 25421 194: ok 25422 194: ok 25423 194: ok 25424 194: ok 25425 194: ok 25426 194: ok 25427 194: ok 25428 194: ok 25429 194: ok 25430 194: ok 25431 194: ok 25432 194: ok 25433 194: ok 25434 194: ok 25435 194: ok 25436 194: ok 25437 194: ok 25438 194: ok 25439 194: ok 25440 194: ok 25441 194: ok 25442 194: ok 25443 194: ok 25444 194: ok 25445 194: ok 25446 194: ok 25447 194: ok 25448 194: ok 25449 194: ok 25450 194: ok 25451 194: ok 25452 194: ok 25453 194: ok 25454 194: ok 25455 194: ok 25456 194: ok 25457 194: ok 25458 194: ok 25459 194: ok 25460 194: ok 25461 194: ok 25462 194: ok 25463 194: ok 25464 194: ok 25465 194: ok 25466 194: ok 25467 194: ok 25468 194: ok 25469 194: ok 25470 194: ok 25471 194: ok 25472 194: ok 25473 194: ok 25474 194: ok 25475 194: ok 25476 194: ok 25477 194: ok 25478 194: ok 25479 194: ok 25480 194: ok 25481 194: ok 25482 194: ok 25483 194: ok 25484 194: ok 25485 194: ok 25486 194: ok 25487 194: ok 25488 194: ok 25489 194: ok 25490 194: ok 25491 194: ok 25492 194: ok 25493 194: ok 25494 194: ok 25495 194: ok 25496 194: ok 25497 194: ok 25498 194: ok 25499 194: ok 25500 194: ok 25501 194: ok 25502 194: ok 25503 194: ok 25504 194: ok 25505 194: ok 25506 194: ok 25507 194: ok 25508 194: ok 25509 194: ok 25510 194: ok 25511 194: ok 25512 194: ok 25513 194: ok 25514 194: ok 25515 194: ok 25516 194: ok 25517 194: ok 25518 194: ok 25519 194: ok 25520 194: ok 25521 194: ok 25522 194: ok 25523 194: ok 25524 194: ok 25525 194: ok 25526 194: ok 25527 194: ok 25528 194: ok 25529 194: ok 25530 194: ok 25531 194: ok 25532 194: ok 25533 194: ok 25534 194: ok 25535 194: ok 25536 194: ok 25537 194: ok 25538 194: ok 25539 194: ok 25540 194: ok 25541 194: ok 25542 194: ok 25543 194: ok 25544 194: ok 25545 194: ok 25546 194: ok 25547 194: ok 25548 194: ok 25549 194: ok 25550 194: ok 25551 194: ok 25552 194: ok 25553 194: ok 25554 194: ok 25555 194: ok 25556 194: ok 25557 194: ok 25558 194: ok 25559 194: ok 25560 194: ok 25561 194: ok 25562 194: ok 25563 194: ok 25564 194: ok 25565 194: ok 25566 194: ok 25567 194: ok 25568 194: ok 25569 194: ok 25570 194: ok 25571 194: ok 25572 194: ok 25573 194: ok 25574 194: ok 25575 194: ok 25576 194: ok 25577 194: ok 25578 194: ok 25579 194: ok 25580 194: ok 25581 194: ok 25582 194: ok 25583 194: ok 25584 194: ok 25585 194: ok 25586 194: ok 25587 194: ok 25588 194: ok 25589 194: ok 25590 194: ok 25591 194: ok 25592 194: ok 25593 194: ok 25594 194: ok 25595 194: ok 25596 194: ok 25597 194: ok 25598 194: ok 25599 194: ok 25600 194: ok 25601 194: ok 25602 194: ok 25603 194: ok 25604 194: ok 25605 194: ok 25606 194: ok 25607 194: ok 25608 194: ok 25609 194: ok 25610 194: ok 25611 194: ok 25612 194: ok 25613 194: ok 25614 194: ok 25615 194: ok 25616 194: ok 25617 194: ok 25618 194: ok 25619 194: ok 25620 194: ok 25621 194: ok 25622 194: ok 25623 194: ok 25624 194: ok 25625 194: ok 25626 194: ok 25627 194: ok 25628 194: ok 25629 194: ok 25630 194: ok 25631 194: ok 25632 194: ok 25633 194: ok 25634 194: ok 25635 194: ok 25636 194: ok 25637 194: ok 25638 194: ok 25639 194: ok 25640 194: ok 25641 194: ok 25642 194: ok 25643 194: ok 25644 194: ok 25645 194: ok 25646 194: ok 25647 194: ok 25648 194: ok 25649 194: ok 25650 194: ok 25651 194: ok 25652 194: ok 25653 194: ok 25654 194: ok 25655 194: ok 25656 194: ok 25657 194: ok 25658 194: ok 25659 194: ok 25660 194: ok 25661 194: ok 25662 194: ok 25663 194: ok 25664 194: ok 25665 194: ok 25666 194: ok 25667 194: ok 25668 194: ok 25669 194: ok 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ok 28381 194: ok 28382 194: ok 28383 194: ok 28384 194: ok 28385 194: ok 28386 194: ok 28387 194: ok 28388 194: ok 28389 194: ok 28390 194: ok 28391 194: ok 28392 194: ok 28393 194: ok 28394 194: ok 28395 194: ok 28396 194: ok 28397 194: ok 28398 194: ok 28399 194: ok 28400 194: ok 28401 194: ok 28402 194: ok 28403 194: ok 28404 194: ok 28405 194: ok 28406 194: ok 28407 194: ok 28408 194: ok 28409 194: ok 28410 194: ok 28411 194: ok 28412 194: ok 28413 194: ok 28414 194: ok 28415 194: ok 28416 194: ok 28417 194: ok 28418 194: ok 28419 194: ok 28420 194: ok 28421 194: ok 28422 194: ok 28423 194: ok 28424 194: ok 28425 194: ok 28426 194: ok 28427 194: ok 28428 194: ok 28429 194: ok 28430 194: ok 28431 194: ok 28432 194: ok 28433 194: ok 28434 194: ok 28435 194: ok 28436 194: ok 28437 194: ok 28438 194: ok 28439 194: ok 28440 194: ok 28441 194: ok 28442 194: ok 28443 194: ok 28444 194: ok 28445 194: ok 28446 194: ok 28447 194: ok 28448 194: ok 28449 194: ok 28450 194: ok 28451 194: ok 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194: ok 28524 194: ok 28525 194: ok 28526 194: ok 28527 194: ok 28528 194: ok 28529 194: ok 28530 194: ok 28531 194: ok 28532 194: ok 28533 194: ok 28534 194: ok 28535 194: ok 28536 194: ok 28537 194: ok 28538 194: ok 28539 194: ok 28540 194: ok 28541 194: ok 28542 194: ok 28543 194: ok 28544 194: ok 28545 194: ok 28546 194: ok 28547 194: ok 28548 194: ok 28549 194: ok 28550 194: ok 28551 194: ok 28552 194: ok 28553 194: ok 28554 194: ok 28555 194: ok 28556 194: ok 28557 194: ok 28558 194: ok 28559 194: ok 28560 194: ok 28561 194: ok 28562 194: ok 28563 194: ok 28564 194: ok 28565 194: ok 28566 194: ok 28567 194: ok 28568 194: ok 28569 194: ok 28570 194: ok 28571 194: ok 28572 194: ok 28573 194: ok 28574 194: ok 28575 194: ok 28576 194: ok 28577 194: ok 28578 194: ok 28579 194: ok 28580 194: ok 28581 194: ok 28582 194: ok 28583 194: ok 28584 194: ok 28585 194: ok 28586 194: ok 28587 194: ok 28588 194: ok 28589 194: ok 28590 194: ok 28591 194: ok 28592 194: ok 28593 194: ok 28594 194: ok 28595 194: ok 28596 194: ok 28597 194: ok 28598 194: ok 28599 194: ok 28600 194: ok 28601 194: ok 28602 194: ok 28603 194: ok 28604 194: ok 28605 194: ok 28606 194: ok 28607 194: ok 28608 194: ok 28609 194: ok 28610 194: ok 28611 194: ok 28612 194: ok 28613 194: ok 28614 194: ok 28615 194: ok 28616 194: ok 28617 194: ok 28618 194: ok 28619 194: ok 28620 194: ok 28621 194: ok 28622 194: ok 28623 194: ok 28624 194: ok 28625 194: ok 28626 194: ok 28627 194: ok 28628 194: ok 28629 194: ok 28630 194: ok 28631 194: ok 28632 194: ok 28633 194: ok 28634 194: ok 28635 194: ok 28636 194: ok 28637 194: ok 28638 194: ok 28639 194: ok 28640 194: ok 28641 194: ok 28642 194: ok 28643 194: ok 28644 194: ok 28645 194: ok 28646 194: ok 28647 194: ok 28648 194: ok 28649 194: ok 28650 194: ok 28651 194: ok 28652 194: ok 28653 194: ok 28654 194: ok 28655 194: ok 28656 194: ok 28657 194: ok 28658 194: ok 28659 194: ok 28660 194: ok 28661 194: ok 28662 194: ok 28663 194: ok 28664 194: ok 28665 194: ok 28666 194: ok 28667 194: ok 28668 194: ok 28669 194: ok 28670 194: ok 28671 194: ok 28672 194: ok 28673 194: ok 28674 194: ok 28675 194: ok 28676 194: ok 28677 194: ok 28678 194: ok 28679 194: ok 28680 194: ok 28681 194: ok 28682 194: ok 28683 194: ok 28684 194: ok 28685 194: ok 28686 194: ok 28687 194: ok 28688 194: ok 28689 194: ok 28690 194: ok 28691 194: ok 28692 194: ok 28693 194: ok 28694 194: ok 28695 194: ok 28696 194: ok 28697 194: ok 28698 194: ok 28699 194: ok 28700 194: ok 28701 194: ok 28702 194: ok 28703 194: ok 28704 194: ok 28705 194: ok 28706 194: ok 28707 194: ok 28708 194: ok 28709 194: ok 28710 194: ok 28711 194: ok 28712 194: ok 28713 194: ok 28714 194: ok 28715 194: ok 28716 194: ok 28717 194: ok 28718 194: ok 28719 194: ok 28720 194: ok 28721 194: ok 28722 194: ok 28723 194: ok 28724 194: ok 28725 194: ok 28726 194: ok 28727 194: ok 28728 194: ok 28729 194: ok 28730 194: ok 28731 194: ok 28732 194: ok 28733 194: ok 28734 194: ok 28735 194: ok 28736 194: ok 28737 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ok 28809 194: ok 28810 194: ok 28811 194: ok 28812 194: ok 28813 194: ok 28814 194: ok 28815 194: ok 28816 194: ok 28817 194: ok 28818 194: ok 28819 194: ok 28820 194: ok 28821 194: ok 28822 194: ok 28823 194: ok 28824 194: ok 28825 194: ok 28826 194: ok 28827 194: ok 28828 194: ok 28829 194: ok 28830 194: ok 28831 194: ok 28832 194: ok 28833 194: ok 28834 194: ok 28835 194: ok 28836 194: ok 28837 194: ok 28838 194: ok 28839 194: ok 28840 194: ok 28841 194: ok 28842 194: ok 28843 194: ok 28844 194: ok 28845 194: ok 28846 194: ok 28847 194: ok 28848 194: ok 28849 194: ok 28850 194: ok 28851 194: ok 28852 194: ok 28853 194: ok 28854 194: ok 28855 194: ok 28856 194: ok 28857 194: ok 28858 194: ok 28859 194: ok 28860 194: ok 28861 194: ok 28862 194: ok 28863 194: ok 28864 194: ok 28865 194: ok 28866 194: ok 28867 194: ok 28868 194: ok 28869 194: ok 28870 194: ok 28871 194: ok 28872 194: ok 28873 194: ok 28874 194: ok 28875 194: ok 28876 194: ok 28877 194: ok 28878 194: ok 28879 194: ok 28880 194: ok 28881 194: ok 28882 194: ok 28883 194: ok 28884 194: ok 28885 194: ok 28886 194: ok 28887 194: ok 28888 194: ok 28889 194: ok 28890 194: ok 28891 194: ok 28892 194: ok 28893 194: ok 28894 194: ok 28895 194: ok 28896 194: ok 28897 194: ok 28898 194: ok 28899 194: ok 28900 194: ok 28901 194: ok 28902 194: ok 28903 194: ok 28904 194: ok 28905 194: ok 28906 194: ok 28907 194: ok 28908 194: ok 28909 194: ok 28910 194: ok 28911 194: ok 28912 194: ok 28913 194: ok 28914 194: ok 28915 194: ok 28916 194: ok 28917 194: ok 28918 194: ok 28919 194: ok 28920 194: ok 28921 194: ok 28922 194: ok 28923 194: ok 28924 194: ok 28925 194: ok 28926 194: ok 28927 194: ok 28928 194: ok 28929 194: ok 28930 194: ok 28931 194: ok 28932 194: ok 28933 194: ok 28934 194: ok 28935 194: ok 28936 194: ok 28937 194: ok 28938 194: ok 28939 194: ok 28940 194: ok 28941 194: ok 28942 194: ok 28943 194: ok 28944 194: ok 28945 194: ok 28946 194: ok 28947 194: ok 28948 194: ok 28949 194: ok 28950 194: ok 28951 194: ok 28952 194: ok 28953 194: ok 28954 194: ok 28955 194: ok 28956 194: ok 28957 194: ok 28958 194: ok 28959 194: ok 28960 194: ok 28961 194: ok 28962 194: ok 28963 194: ok 28964 194: ok 28965 194: ok 28966 194: ok 28967 194: ok 28968 194: ok 28969 194: ok 28970 194: ok 28971 194: ok 28972 194: ok 28973 194: ok 28974 194: ok 28975 194: ok 28976 194: ok 28977 194: ok 28978 194: ok 28979 194: ok 28980 194: ok 28981 194: ok 28982 194: ok 28983 194: ok 28984 194: ok 28985 194: ok 28986 194: ok 28987 194: ok 28988 194: ok 28989 194: ok 28990 194: ok 28991 194: ok 28992 194: ok 28993 194: ok 28994 194: ok 28995 194: ok 28996 194: ok 28997 194: ok 28998 194: ok 28999 194: ok 29000 194: ok 29001 194: ok 29002 194: ok 29003 194: ok 29004 194: ok 29005 194: ok 29006 194: ok 29007 194: ok 29008 194: ok 29009 194: ok 29010 194: ok 29011 194: ok 29012 194: ok 29013 194: ok 29014 194: ok 29015 194: ok 29016 194: ok 29017 194: ok 29018 194: ok 29019 194: ok 29020 194: ok 29021 194: ok 29022 194: ok 29023 194: ok 29024 194: ok 29025 194: ok 29026 194: ok 29027 194: ok 29028 194: ok 29029 194: ok 29030 194: ok 29031 194: ok 29032 194: ok 29033 194: ok 29034 194: ok 29035 194: ok 29036 194: ok 29037 194: ok 29038 194: ok 29039 194: ok 29040 194: ok 29041 194: ok 29042 194: ok 29043 194: ok 29044 194: ok 29045 194: ok 29046 194: ok 29047 194: ok 29048 194: ok 29049 194: ok 29050 194: ok 29051 194: ok 29052 194: ok 29053 194: ok 29054 194: ok 29055 194: ok 29056 194: ok 29057 194: ok 29058 194: ok 29059 194: ok 29060 194: ok 29061 194: ok 29062 194: ok 29063 194: ok 29064 194: ok 29065 194: ok 29066 194: ok 29067 194: ok 29068 194: ok 29069 194: ok 29070 194: ok 29071 194: ok 29072 194: ok 29073 194: ok 29074 194: ok 29075 194: ok 29076 194: ok 29077 194: ok 29078 194: ok 29079 194: ok 29080 194: ok 29081 194: ok 29082 194: ok 29083 194: ok 29084 194: ok 29085 194: ok 29086 194: ok 29087 194: ok 29088 194: ok 29089 194: ok 29090 194: ok 29091 194: ok 29092 194: ok 29093 194: ok 29094 194: ok 29095 194: ok 29096 194: ok 29097 194: ok 29098 194: ok 29099 194: ok 29100 194: ok 29101 194: ok 29102 194: ok 29103 194: ok 29104 194: ok 29105 194: ok 29106 194: ok 29107 194: ok 29108 194: ok 29109 194: ok 29110 194: ok 29111 194: ok 29112 194: ok 29113 194: ok 29114 194: ok 29115 194: ok 29116 194: ok 29117 194: ok 29118 194: ok 29119 194: ok 29120 194: ok 29121 194: ok 29122 194: ok 29123 194: ok 29124 194: ok 29125 194: ok 29126 194: ok 29127 194: ok 29128 194: ok 29129 194: ok 29130 194: ok 29131 194: ok 29132 194: ok 29133 194: ok 29134 194: ok 29135 194: ok 29136 194: ok 29137 194: ok 29138 194: ok 29139 194: ok 29140 194: ok 29141 194: ok 29142 194: ok 29143 194: ok 29144 194: ok 29145 194: ok 29146 194: ok 29147 194: ok 29148 194: ok 29149 194: ok 29150 194: ok 29151 194: ok 29152 194: ok 29153 194: ok 29154 194: ok 29155 194: ok 29156 194: ok 29157 194: ok 29158 194: ok 29159 194: ok 29160 194: ok 29161 194: ok 29162 194: ok 29163 194: ok 29164 194: ok 29165 194: ok 29166 194: ok 29167 194: ok 29168 194: ok 29169 194: ok 29170 194: ok 29171 194: ok 29172 194: ok 29173 194: ok 29174 194: ok 29175 194: ok 29176 194: ok 29177 194: ok 29178 194: ok 29179 194: ok 29180 194: ok 29181 194: ok 29182 194: ok 29183 194: ok 29184 194: ok 29185 194: ok 29186 194: ok 29187 194: ok 29188 194: ok 29189 194: ok 29190 194: ok 29191 194: ok 29192 194: ok 29193 194: ok 29194 194: ok 29195 194: ok 29196 194: ok 29197 194: ok 29198 194: ok 29199 194: ok 29200 194: ok 29201 194: ok 29202 194: ok 29203 194: ok 29204 194: ok 29205 194: ok 29206 194: ok 29207 194: ok 29208 194: ok 29209 194: ok 29210 194: ok 29211 194: ok 29212 194: ok 29213 194: ok 29214 194: ok 29215 194: ok 29216 194: ok 29217 194: ok 29218 194: ok 29219 194: ok 29220 194: ok 29221 194: ok 29222 194: ok 29223 194: ok 29224 194: ok 29225 194: ok 29226 194: ok 29227 194: ok 29228 194: ok 29229 194: ok 29230 194: ok 29231 194: ok 29232 194: ok 29233 194: ok 29234 194: ok 29235 194: ok 29236 194: ok 29237 194: ok 29238 194: ok 29239 194: ok 29240 194: ok 29241 194: ok 29242 194: ok 29243 194: ok 29244 194: ok 29245 194: ok 29246 194: ok 29247 194: ok 29248 194: ok 29249 194: ok 29250 194: ok 29251 194: ok 29252 194: ok 29253 194: ok 29254 194: ok 29255 194: ok 29256 194: ok 29257 194: ok 29258 194: ok 29259 194: ok 29260 194: ok 29261 194: ok 29262 194: ok 29263 194: ok 29264 194: ok 29265 194: ok 29266 194: ok 29267 194: ok 29268 194: ok 29269 194: ok 29270 194: ok 29271 194: ok 29272 194: ok 29273 194: ok 29274 194: ok 29275 194: ok 29276 194: ok 29277 194: ok 29278 194: ok 29279 194: ok 29280 194: ok 29281 194: ok 29282 194: ok 29283 194: ok 29284 194: ok 29285 194: ok 29286 194: ok 29287 194: ok 29288 194: ok 29289 194: ok 29290 194: ok 29291 194: ok 29292 194: ok 29293 194: ok 29294 194: ok 29295 194: ok 29296 194: ok 29297 194: ok 29298 194: ok 29299 194: ok 29300 194: ok 29301 194: ok 29302 194: ok 29303 194: ok 29304 194: ok 29305 194: ok 29306 194: ok 29307 194: ok 29308 194: ok 29309 194: ok 29310 194: ok 29311 194: ok 29312 194: ok 29313 194: ok 29314 194: ok 29315 194: ok 29316 194: ok 29317 194: ok 29318 194: ok 29319 194: ok 29320 194: ok 29321 194: ok 29322 194: ok 29323 194: ok 29324 194: ok 29325 194: ok 29326 194: ok 29327 194: ok 29328 194: ok 29329 194: ok 29330 194: ok 29331 194: ok 29332 194: ok 29333 194: ok 29334 194: ok 29335 194: ok 29336 194: ok 29337 194: ok 29338 194: ok 29339 194: ok 29340 194: ok 29341 194: ok 29342 194: ok 29343 194: ok 29344 194: ok 29345 194: ok 29346 194: ok 29347 194: ok 29348 194: ok 29349 194: ok 29350 194: ok 29351 194: ok 29352 194: ok 29353 194: ok 29354 194: ok 29355 194: ok 29356 194: ok 29357 194: ok 29358 194: ok 29359 194: ok 29360 194: ok 29361 194: ok 29362 194: ok 29363 194: ok 29364 194: ok 29365 194: ok 29366 194: ok 29367 194: ok 29368 194: ok 29369 194: ok 29370 194: ok 29371 194: ok 29372 194: ok 29373 194: ok 29374 194: ok 29375 194: ok 29376 194: ok 29377 194: ok 29378 194: ok 29379 194: ok 29380 194: ok 29381 194: ok 29382 194: ok 29383 194: ok 29384 194: ok 29385 194: ok 29386 194: ok 29387 194: ok 29388 194: ok 29389 194: ok 29390 194: ok 29391 194: ok 29392 194: ok 29393 194: ok 29394 194: ok 29395 194: ok 29396 194: ok 29397 194: ok 29398 194: ok 29399 194: ok 29400 194: ok 29401 194: ok 29402 194: ok 29403 194: ok 29404 194: ok 29405 194: ok 29406 194: ok 29407 194: ok 29408 194: ok 29409 194: ok 29410 194: ok 29411 194: ok 29412 194: ok 29413 194: ok 29414 194: ok 29415 194: ok 29416 194: ok 29417 194: ok 29418 194: ok 29419 194: ok 29420 194: ok 29421 194: ok 29422 194: ok 29423 194: ok 29424 194: ok 29425 194: ok 29426 194: ok 29427 194: ok 29428 194: ok 29429 194: ok 29430 194: ok 29431 194: ok 29432 194: ok 29433 194: ok 29434 194: ok 29435 194: ok 29436 194: ok 29437 194: ok 29438 194: ok 29439 194: ok 29440 194: ok 29441 194: ok 29442 194: ok 29443 194: ok 29444 194: ok 29445 194: ok 29446 194: ok 29447 194: ok 29448 194: ok 29449 194: ok 29450 194: ok 29451 194: ok 29452 194: ok 29453 194: ok 29454 194: ok 29455 194: ok 29456 194: ok 29457 194: ok 29458 194: ok 29459 194: ok 29460 194: ok 29461 194: ok 29462 194: ok 29463 194: ok 29464 194: ok 29465 194: ok 29466 194: ok 29467 194: ok 29468 194: ok 29469 194: ok 29470 194: ok 29471 194: ok 29472 194: ok 29473 194: ok 29474 194: ok 29475 194: ok 29476 194: ok 29477 194: ok 29478 194: ok 29479 194: ok 29480 194: ok 29481 194: ok 29482 194: ok 29483 194: ok 29484 194: ok 29485 194: ok 29486 194: ok 29487 194: ok 29488 194: ok 29489 194: ok 29490 194: ok 29491 194: ok 29492 194: ok 29493 194: ok 29494 194: ok 29495 194: ok 29496 194: ok 29497 194: ok 29498 194: ok 29499 194: ok 29500 194: ok 29501 194: ok 29502 194: ok 29503 194: ok 29504 194: ok 29505 194: ok 29506 194: ok 29507 194: ok 29508 194: ok 29509 194: ok 29510 194: ok 29511 194: ok 29512 194: ok 29513 194: ok 29514 194: ok 29515 194: ok 29516 194: ok 29517 194: ok 29518 194: ok 29519 194: ok 29520 194: ok 29521 194: ok 29522 194: ok 29523 194: ok 29524 194: ok 29525 194: ok 29526 194: ok 29527 194: ok 29528 194: ok 29529 194: ok 29530 194: ok 29531 194: ok 29532 194: ok 29533 194: ok 29534 194: ok 29535 194: ok 29536 194: ok 29537 194: ok 29538 194: ok 29539 194: ok 29540 194: ok 29541 194: ok 29542 194: ok 29543 194: ok 29544 194: ok 29545 194: ok 29546 194: ok 29547 194: ok 29548 194: ok 29549 194: ok 29550 194: ok 29551 194: ok 29552 194: ok 29553 194: ok 29554 194: ok 29555 194: ok 29556 194: ok 29557 194: ok 29558 194: ok 29559 194: ok 29560 194: ok 29561 194: ok 29562 194: ok 29563 194: ok 29564 194: ok 29565 194: ok 29566 194: ok 29567 194: ok 29568 194: ok 29569 194: ok 29570 194: ok 29571 194: ok 29572 194: ok 29573 194: ok 29574 194: ok 29575 194: ok 29576 194: ok 29577 194: ok 29578 194: ok 29579 194: ok 29580 194: ok 29581 194: ok 29582 194: ok 29583 194: ok 29584 194: ok 29585 194: ok 29586 194: ok 29587 194: ok 29588 194: ok 29589 194: ok 29590 194: ok 29591 194: ok 29592 194: ok 29593 194: ok 29594 194: ok 29595 194: ok 29596 194: ok 29597 194: ok 29598 194: ok 29599 194: ok 29600 194: ok 29601 194: ok 29602 194: ok 29603 194: ok 29604 194: ok 29605 194: ok 29606 194: ok 29607 194: ok 29608 194: ok 29609 194: ok 29610 194: ok 29611 194: ok 29612 194: ok 29613 194: ok 29614 194: ok 29615 194: ok 29616 194: ok 29617 194: ok 29618 194: ok 29619 194: ok 29620 194: ok 29621 194: ok 29622 194: ok 29623 194: ok 29624 194: ok 29625 194: ok 29626 194: ok 29627 194: ok 29628 194: ok 29629 194: ok 29630 194: ok 29631 194: ok 29632 194: ok 29633 194: ok 29634 194: ok 29635 194: ok 29636 194: ok 29637 194: ok 29638 194: ok 29639 194: ok 29640 194: ok 29641 194: ok 29642 194: ok 29643 194: ok 29644 194: ok 29645 194: ok 29646 194: ok 29647 194: ok 29648 194: ok 29649 194: ok 29650 194: ok 29651 194: ok 29652 194: ok 29653 194: ok 29654 194: ok 29655 194: ok 29656 194: ok 29657 194: ok 29658 194: ok 29659 194: ok 29660 194: ok 29661 194: ok 29662 194: ok 29663 194: ok 29664 194: ok 29665 194: ok 29666 194: ok 29667 194: ok 29668 194: ok 29669 194: ok 29670 194: ok 29671 194: ok 29672 194: ok 29673 194: ok 29674 194: ok 29675 194: ok 29676 194: ok 29677 194: ok 29678 194: ok 29679 194: ok 29680 194: ok 29681 194: ok 29682 194: ok 29683 194: ok 29684 194: ok 29685 194: ok 29686 194: ok 29687 194: ok 29688 194: ok 29689 194: ok 29690 194: ok 29691 194: ok 29692 194: ok 29693 194: ok 29694 194: ok 29695 194: ok 29696 194: ok 29697 194: ok 29698 194: ok 29699 194: ok 29700 194: ok 29701 194: ok 29702 194: ok 29703 194: ok 29704 194: ok 29705 194: ok 29706 194: ok 29707 194: ok 29708 194: ok 29709 194: ok 29710 194: ok 29711 194: ok 29712 194: ok 29713 194: ok 29714 194: ok 29715 194: ok 29716 194: ok 29717 194: ok 29718 194: ok 29719 194: ok 29720 194: ok 29721 194: ok 29722 194: ok 29723 194: ok 29724 194: ok 29725 194: ok 29726 194: ok 29727 194: ok 29728 194: ok 29729 194: ok 29730 194: ok 29731 194: ok 29732 194: ok 29733 194: ok 29734 194: ok 29735 194: ok 29736 194: ok 29737 194: ok 29738 194: ok 29739 194: ok 29740 194: ok 29741 194: ok 29742 194: ok 29743 194: ok 29744 194: ok 29745 194: ok 29746 194: ok 29747 194: ok 29748 194: ok 29749 194: ok 29750 194: ok 29751 194: ok 29752 194: ok 29753 194: ok 29754 194: ok 29755 194: ok 29756 194: ok 29757 194: ok 29758 194: ok 29759 194: ok 29760 194: ok 29761 194: ok 29762 194: ok 29763 194: ok 29764 194: ok 29765 194: ok 29766 194: ok 29767 194: ok 29768 194: ok 29769 194: ok 29770 194: ok 29771 194: ok 29772 194: ok 29773 194: ok 29774 194: ok 29775 194: ok 29776 194: ok 29777 194: ok 29778 194: ok 29779 194: ok 29780 194: ok 29781 194: ok 29782 194: ok 29783 194: ok 29784 194: ok 29785 194: ok 29786 194: ok 29787 194: ok 29788 194: ok 29789 194: ok 29790 194: ok 29791 194: ok 29792 194: ok 29793 194: ok 29794 194: ok 29795 194: ok 29796 194: ok 29797 194: ok 29798 194: ok 29799 194: ok 29800 194: ok 29801 194: ok 29802 194: ok 29803 194: ok 29804 194: ok 29805 194: ok 29806 194: ok 29807 194: ok 29808 194: ok 29809 194: ok 29810 194: ok 29811 194: ok 29812 194: ok 29813 194: ok 29814 194: ok 29815 194: ok 29816 194: ok 29817 194: ok 29818 194: ok 29819 194: ok 29820 194: ok 29821 194: ok 29822 194: ok 29823 194: ok 29824 194: ok 29825 194: ok 29826 194: ok 29827 194: ok 29828 194: ok 29829 194: ok 29830 194: ok 29831 194: ok 29832 194: ok 29833 194: ok 29834 194: ok 29835 194: ok 29836 194: ok 29837 194: ok 29838 194: ok 29839 194: ok 29840 194: ok 29841 194: ok 29842 194: ok 29843 194: ok 29844 194: ok 29845 194: ok 29846 194: ok 29847 194: ok 29848 194: ok 29849 194: ok 29850 194: ok 29851 194: ok 29852 194: ok 29853 194: ok 29854 194: ok 29855 194: ok 29856 194: ok 29857 194: ok 29858 194: ok 29859 194: ok 29860 194: ok 29861 194: ok 29862 194: ok 29863 194: ok 29864 194: ok 29865 194: ok 29866 194: ok 29867 194: ok 29868 194: ok 29869 194: ok 29870 194: ok 29871 194: ok 29872 194: ok 29873 194: ok 29874 194: ok 29875 194: ok 29876 194: ok 29877 194: ok 29878 194: ok 29879 194: ok 29880 194: ok 29881 194: ok 29882 194: ok 29883 194: ok 29884 194: ok 29885 194: ok 29886 194: ok 29887 194: ok 29888 194: ok 29889 194: ok 29890 194: ok 29891 194: ok 29892 194: ok 29893 194: ok 29894 194: ok 29895 194: ok 29896 194: ok 29897 194: ok 29898 194: ok 29899 194: ok 29900 194: ok 29901 194: ok 29902 194: ok 29903 194: ok 29904 194: ok 29905 194: ok 29906 194: ok 29907 194: ok 29908 194: ok 29909 194: ok 29910 194: ok 29911 194: ok 29912 194: ok 29913 194: ok 29914 194: ok 29915 194: ok 29916 194: ok 29917 194: ok 29918 194: ok 29919 194: ok 29920 194: ok 29921 194: ok 29922 194: ok 29923 194: ok 29924 194: ok 29925 194: ok 29926 194: ok 29927 194: ok 29928 194: ok 29929 194: ok 29930 194: ok 29931 194: ok 29932 194: ok 29933 194: ok 29934 194: ok 29935 194: ok 29936 194: ok 29937 194: ok 29938 194: ok 29939 194: ok 29940 194: ok 29941 194: ok 29942 194: ok 29943 194: ok 29944 194: ok 29945 194: ok 29946 194: ok 29947 194: ok 29948 194: ok 29949 194: ok 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ok 31377 194: ok 31378 194: ok 31379 194: ok 31380 194: ok 31381 194: ok 31382 194: ok 31383 194: ok 31384 194: ok 31385 194: ok 31386 194: ok 31387 194: ok 31388 194: ok 31389 194: ok 31390 194: ok 31391 194: ok 31392 194: ok 31393 194: ok 31394 194: ok 31395 194: ok 31396 194: ok 31397 194: ok 31398 194: ok 31399 194: ok 31400 194: ok 31401 194: ok 31402 194: ok 31403 194: ok 31404 194: ok 31405 194: ok 31406 194: ok 31407 194: ok 31408 194: ok 31409 194: ok 31410 194: ok 31411 194: ok 31412 194: ok 31413 194: ok 31414 194: ok 31415 194: ok 31416 194: ok 31417 194: ok 31418 194: ok 31419 194: ok 31420 194: ok 31421 194: ok 31422 194: ok 31423 194: ok 31424 194: ok 31425 194: ok 31426 194: ok 31427 194: ok 31428 194: ok 31429 194: ok 31430 194: ok 31431 194: ok 31432 194: ok 31433 194: ok 31434 194: ok 31435 194: ok 31436 194: ok 31437 194: ok 31438 194: ok 31439 194: ok 31440 194: ok 31441 194: ok 31442 194: ok 31443 194: ok 31444 194: ok 31445 194: ok 31446 194: ok 31447 194: ok 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ok 31591 194: ok 31592 194: ok 31593 194: ok 31594 194: ok 31595 194: ok 31596 194: ok 31597 194: ok 31598 194: ok 31599 194: ok 31600 194: ok 31601 194: ok 31602 194: ok 31603 194: ok 31604 194: ok 31605 194: ok 31606 194: ok 31607 194: ok 31608 194: ok 31609 194: ok 31610 194: ok 31611 194: ok 31612 194: ok 31613 194: ok 31614 194: ok 31615 194: ok 31616 194: ok 31617 194: ok 31618 194: ok 31619 194: ok 31620 194: ok 31621 194: ok 31622 194: ok 31623 194: ok 31624 194: ok 31625 194: ok 31626 194: ok 31627 194: ok 31628 194: ok 31629 194: ok 31630 194: ok 31631 194: ok 31632 194: ok 31633 194: ok 31634 194: ok 31635 194: ok 31636 194: ok 31637 194: ok 31638 194: ok 31639 194: ok 31640 194: ok 31641 194: ok 31642 194: ok 31643 194: ok 31644 194: ok 31645 194: ok 31646 194: ok 31647 194: ok 31648 194: ok 31649 194: ok 31650 194: ok 31651 194: ok 31652 194: ok 31653 194: ok 31654 194: ok 31655 194: ok 31656 194: ok 31657 194: ok 31658 194: ok 31659 194: ok 31660 194: ok 31661 194: ok 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ok 32875 194: ok 32876 194: ok 32877 194: ok 32878 194: ok 32879 194: ok 32880 194: ok 32881 194: ok 32882 194: ok 32883 194: ok 32884 194: ok 32885 194: ok 32886 194: ok 32887 194: ok 32888 194: ok 32889 194: ok 32890 194: ok 32891 194: ok 32892 194: ok 32893 194: ok 32894 194: ok 32895 194: ok 32896 194: ok 32897 194: ok 32898 194: ok 32899 194: ok 32900 194: ok 32901 194: ok 32902 194: ok 32903 194: ok 32904 194: ok 32905 194: ok 32906 194: ok 32907 194: ok 32908 194: ok 32909 194: ok 32910 194: ok 32911 194: ok 32912 194: ok 32913 194: ok 32914 194: ok 32915 194: ok 32916 194: ok 32917 194: ok 32918 194: ok 32919 194: ok 32920 194: ok 32921 194: ok 32922 194: ok 32923 194: ok 32924 194: ok 32925 194: ok 32926 194: ok 32927 194: ok 32928 194: ok 32929 194: ok 32930 194: ok 32931 194: ok 32932 194: ok 32933 194: ok 32934 194: ok 32935 194: ok 32936 194: ok 32937 194: ok 32938 194: ok 32939 194: ok 32940 194: ok 32941 194: ok 32942 194: ok 32943 194: ok 32944 194: ok 32945 194: ok 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ok 33731 194: ok 33732 194: ok 33733 194: ok 33734 194: ok 33735 194: ok 33736 194: ok 33737 194: ok 33738 194: ok 33739 194: ok 33740 194: ok 33741 194: ok 33742 194: ok 33743 194: ok 33744 194: ok 33745 194: ok 33746 194: ok 33747 194: ok 33748 194: ok 33749 194: ok 33750 194: ok 33751 194: ok 33752 194: ok 33753 194: ok 33754 194: ok 33755 194: ok 33756 194: ok 33757 194: ok 33758 194: ok 33759 194: ok 33760 194: ok 33761 194: ok 33762 194: ok 33763 194: ok 33764 194: ok 33765 194: ok 33766 194: ok 33767 194: ok 33768 194: ok 33769 194: ok 33770 194: ok 33771 194: ok 33772 194: ok 33773 194: ok 33774 194: ok 33775 194: ok 33776 194: ok 33777 194: ok 33778 194: ok 33779 194: ok 33780 194: ok 33781 194: ok 33782 194: ok 33783 194: ok 33784 194: ok 33785 194: ok 33786 194: ok 33787 194: ok 33788 194: ok 33789 194: ok 33790 194: ok 33791 194: ok 33792 194: ok 33793 194: ok 33794 194: ok 33795 194: ok 33796 194: ok 33797 194: ok 33798 194: ok 33799 194: ok 33800 194: ok 33801 194: ok 33802 194: ok 33803 194: ok 33804 194: ok 33805 194: ok 33806 194: ok 33807 194: ok 33808 194: ok 33809 194: ok 33810 194: ok 33811 194: ok 33812 194: ok 33813 194: ok 33814 194: ok 33815 194: ok 33816 194: ok 33817 194: ok 33818 194: ok 33819 194: ok 33820 194: ok 33821 194: ok 33822 194: ok 33823 194: ok 33824 194: ok 33825 194: ok 33826 194: ok 33827 194: ok 33828 194: ok 33829 194: ok 33830 194: ok 33831 194: ok 33832 194: ok 33833 194: ok 33834 194: ok 33835 194: ok 33836 194: ok 33837 194: ok 33838 194: ok 33839 194: ok 33840 194: ok 33841 194: ok 33842 194: ok 33843 194: ok 33844 194: ok 33845 194: ok 33846 194: ok 33847 194: ok 33848 194: ok 33849 194: ok 33850 194: ok 33851 194: ok 33852 194: ok 33853 194: ok 33854 194: ok 33855 194: ok 33856 194: ok 33857 194: ok 33858 194: ok 33859 194: ok 33860 194: ok 33861 194: ok 33862 194: ok 33863 194: ok 33864 194: ok 33865 194: ok 33866 194: ok 33867 194: ok 33868 194: ok 33869 194: ok 33870 194: ok 33871 194: ok 33872 194: ok 33873 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ok 33945 194: ok 33946 194: ok 33947 194: ok 33948 194: ok 33949 194: ok 33950 194: ok 33951 194: ok 33952 194: ok 33953 194: ok 33954 194: ok 33955 194: ok 33956 194: ok 33957 194: ok 33958 194: ok 33959 194: ok 33960 194: ok 33961 194: ok 33962 194: ok 33963 194: ok 33964 194: ok 33965 194: ok 33966 194: ok 33967 194: ok 33968 194: ok 33969 194: ok 33970 194: ok 33971 194: ok 33972 194: ok 33973 194: ok 33974 194: ok 33975 194: ok 33976 194: ok 33977 194: ok 33978 194: ok 33979 194: ok 33980 194: ok 33981 194: ok 33982 194: ok 33983 194: ok 33984 194: ok 33985 194: ok 33986 194: ok 33987 194: ok 33988 194: ok 33989 194: ok 33990 194: ok 33991 194: ok 33992 194: ok 33993 194: ok 33994 194: ok 33995 194: ok 33996 194: ok 33997 194: ok 33998 194: ok 33999 194: ok 34000 194: ok 34001 194: ok 34002 194: ok 34003 194: ok 34004 194: ok 34005 194: ok 34006 194: ok 34007 194: ok 34008 194: ok 34009 194: ok 34010 194: ok 34011 194: ok 34012 194: ok 34013 194: ok 34014 194: ok 34015 194: ok 34016 194: ok 34017 194: ok 34018 194: ok 34019 194: ok 34020 194: ok 34021 194: ok 34022 194: ok 34023 194: ok 34024 194: ok 34025 194: ok 34026 194: ok 34027 194: ok 34028 194: ok 34029 194: ok 34030 194: ok 34031 194: ok 34032 194: ok 34033 194: ok 34034 194: ok 34035 194: ok 34036 194: ok 34037 194: ok 34038 194: ok 34039 194: ok 34040 194: ok 34041 194: ok 34042 194: ok 34043 194: ok 34044 194: ok 34045 194: ok 34046 194: ok 34047 194: ok 34048 194: ok 34049 194: ok 34050 194: ok 34051 194: ok 34052 194: ok 34053 194: ok 34054 194: ok 34055 194: ok 34056 194: ok 34057 194: ok 34058 194: ok 34059 194: ok 34060 194: ok 34061 194: ok 34062 194: ok 34063 194: ok 34064 194: ok 34065 194: ok 34066 194: ok 34067 194: ok 34068 194: ok 34069 194: ok 34070 194: ok 34071 194: ok 34072 194: ok 34073 194: ok 34074 194: ok 34075 194: ok 34076 194: ok 34077 194: ok 34078 194: ok 34079 194: ok 34080 194: ok 34081 194: ok 34082 194: ok 34083 194: ok 34084 194: ok 34085 194: ok 34086 194: ok 34087 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ok 34159 194: ok 34160 194: ok 34161 194: ok 34162 194: ok 34163 194: ok 34164 194: ok 34165 194: ok 34166 194: ok 34167 194: ok 34168 194: ok 34169 194: ok 34170 194: ok 34171 194: ok 34172 194: ok 34173 194: ok 34174 194: ok 34175 194: ok 34176 194: ok 34177 194: ok 34178 194: ok 34179 194: ok 34180 194: ok 34181 194: ok 34182 194: ok 34183 194: ok 34184 194: ok 34185 194: ok 34186 194: ok 34187 194: ok 34188 194: ok 34189 194: ok 34190 194: ok 34191 194: ok 34192 194: ok 34193 194: ok 34194 194: ok 34195 194: ok 34196 194: ok 34197 194: ok 34198 194: ok 34199 194: ok 34200 194: ok 34201 194: ok 34202 194: ok 34203 194: ok 34204 194: ok 34205 194: ok 34206 194: ok 34207 194: ok 34208 194: ok 34209 194: ok 34210 194: ok 34211 194: ok 34212 194: ok 34213 194: ok 34214 194: ok 34215 194: ok 34216 194: ok 34217 194: ok 34218 194: ok 34219 194: ok 34220 194: ok 34221 194: ok 34222 194: ok 34223 194: ok 34224 194: ok 34225 194: ok 34226 194: ok 34227 194: ok 34228 194: ok 34229 194: ok 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34444 194: ok 34445 194: ok 34446 194: ok 34447 194: ok 34448 194: ok 34449 194: ok 34450 194: ok 34451 194: ok 34452 194: ok 34453 194: ok 34454 194: ok 34455 194: ok 34456 194: ok 34457 194: ok 34458 194: ok 34459 194: ok 34460 194: ok 34461 194: ok 34462 194: ok 34463 194: ok 34464 194: ok 34465 194: ok 34466 194: ok 34467 194: ok 34468 194: ok 34469 194: ok 34470 194: ok 34471 194: ok 34472 194: ok 34473 194: ok 34474 194: ok 34475 194: ok 34476 194: ok 34477 194: ok 34478 194: ok 34479 194: ok 34480 194: ok 34481 194: ok 34482 194: ok 34483 194: ok 34484 194: ok 34485 194: ok 34486 194: ok 34487 194: ok 34488 194: ok 34489 194: ok 34490 194: ok 34491 194: ok 34492 194: ok 34493 194: ok 34494 194: ok 34495 194: ok 34496 194: ok 34497 194: ok 34498 194: ok 34499 194: ok 34500 194: ok 34501 194: ok 34502 194: ok 34503 194: ok 34504 194: ok 34505 194: ok 34506 194: ok 34507 194: ok 34508 194: ok 34509 194: ok 34510 194: ok 34511 194: ok 34512 194: ok 34513 194: ok 34514 194: ok 34515 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34872 194: ok 34873 194: ok 34874 194: ok 34875 194: ok 34876 194: ok 34877 194: ok 34878 194: ok 34879 194: ok 34880 194: ok 34881 194: ok 34882 194: ok 34883 194: ok 34884 194: ok 34885 194: ok 34886 194: ok 34887 194: ok 34888 194: ok 34889 194: ok 34890 194: ok 34891 194: ok 34892 194: ok 34893 194: ok 34894 194: ok 34895 194: ok 34896 194: ok 34897 194: ok 34898 194: ok 34899 194: ok 34900 194: ok 34901 194: ok 34902 194: ok 34903 194: ok 34904 194: ok 34905 194: ok 34906 194: ok 34907 194: ok 34908 194: ok 34909 194: ok 34910 194: ok 34911 194: ok 34912 194: ok 34913 194: ok 34914 194: ok 34915 194: ok 34916 194: ok 34917 194: ok 34918 194: ok 34919 194: ok 34920 194: ok 34921 194: ok 34922 194: ok 34923 194: ok 34924 194: ok 34925 194: ok 34926 194: ok 34927 194: ok 34928 194: ok 34929 194: ok 34930 194: ok 34931 194: ok 34932 194: ok 34933 194: ok 34934 194: ok 34935 194: ok 34936 194: ok 34937 194: ok 34938 194: ok 34939 194: ok 34940 194: ok 34941 194: ok 34942 194: ok 34943 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35514 194: ok 35515 194: ok 35516 194: ok 35517 194: ok 35518 194: ok 35519 194: ok 35520 194: ok 35521 194: ok 35522 194: ok 35523 194: ok 35524 194: ok 35525 194: ok 35526 194: ok 35527 194: ok 35528 194: ok 35529 194: ok 35530 194: ok 35531 194: ok 35532 194: ok 35533 194: ok 35534 194: ok 35535 194: ok 35536 194: ok 35537 194: ok 35538 194: ok 35539 194: ok 35540 194: ok 35541 194: ok 35542 194: ok 35543 194: ok 35544 194: ok 35545 194: ok 35546 194: ok 35547 194: ok 35548 194: ok 35549 194: ok 35550 194: ok 35551 194: ok 35552 194: ok 35553 194: ok 35554 194: ok 35555 194: ok 35556 194: ok 35557 194: ok 35558 194: ok 35559 194: ok 35560 194: ok 35561 194: ok 35562 194: ok 35563 194: ok 35564 194: ok 35565 194: ok 35566 194: ok 35567 194: ok 35568 194: ok 35569 194: ok 35570 194: ok 35571 194: ok 35572 194: ok 35573 194: ok 35574 194: ok 35575 194: ok 35576 194: ok 35577 194: ok 35578 194: ok 35579 194: ok 35580 194: ok 35581 194: ok 35582 194: ok 35583 194: ok 35584 194: ok 35585 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ok 35657 194: ok 35658 194: ok 35659 194: ok 35660 194: ok 35661 194: ok 35662 194: ok 35663 194: ok 35664 194: ok 35665 194: ok 35666 194: ok 35667 194: ok 35668 194: ok 35669 194: ok 35670 194: ok 35671 194: ok 35672 194: ok 35673 194: ok 35674 194: ok 35675 194: ok 35676 194: ok 35677 194: ok 35678 194: ok 35679 194: ok 35680 194: ok 35681 194: ok 35682 194: ok 35683 194: ok 35684 194: ok 35685 194: ok 35686 194: ok 35687 194: ok 35688 194: ok 35689 194: ok 35690 194: ok 35691 194: ok 35692 194: ok 35693 194: ok 35694 194: ok 35695 194: ok 35696 194: ok 35697 194: ok 35698 194: ok 35699 194: ok 35700 194: ok 35701 194: ok 35702 194: ok 35703 194: ok 35704 194: ok 35705 194: ok 35706 194: ok 35707 194: ok 35708 194: ok 35709 194: ok 35710 194: ok 35711 194: ok 35712 194: ok 35713 194: ok 35714 194: ok 35715 194: ok 35716 194: ok 35717 194: ok 35718 194: ok 35719 194: ok 35720 194: ok 35721 194: ok 35722 194: ok 35723 194: ok 35724 194: ok 35725 194: ok 35726 194: ok 35727 194: ok 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ok 35871 194: ok 35872 194: ok 35873 194: ok 35874 194: ok 35875 194: ok 35876 194: ok 35877 194: ok 35878 194: ok 35879 194: ok 35880 194: ok 35881 194: ok 35882 194: ok 35883 194: ok 35884 194: ok 35885 194: ok 35886 194: ok 35887 194: ok 35888 194: ok 35889 194: ok 35890 194: ok 35891 194: ok 35892 194: ok 35893 194: ok 35894 194: ok 35895 194: ok 35896 194: ok 35897 194: ok 35898 194: ok 35899 194: ok 35900 194: ok 35901 194: ok 35902 194: ok 35903 194: ok 35904 194: ok 35905 194: ok 35906 194: ok 35907 194: ok 35908 194: ok 35909 194: ok 35910 194: ok 35911 194: ok 35912 194: ok 35913 194: ok 35914 194: ok 35915 194: ok 35916 194: ok 35917 194: ok 35918 194: ok 35919 194: ok 35920 194: ok 35921 194: ok 35922 194: ok 35923 194: ok 35924 194: ok 35925 194: ok 35926 194: ok 35927 194: ok 35928 194: ok 35929 194: ok 35930 194: ok 35931 194: ok 35932 194: ok 35933 194: ok 35934 194: ok 35935 194: ok 35936 194: ok 35937 194: ok 35938 194: ok 35939 194: ok 35940 194: ok 35941 194: ok 35942 194: ok 35943 194: ok 35944 194: ok 35945 194: ok 35946 194: ok 35947 194: ok 35948 194: ok 35949 194: ok 35950 194: ok 35951 194: ok 35952 194: ok 35953 194: ok 35954 194: ok 35955 194: ok 35956 194: ok 35957 194: ok 35958 194: ok 35959 194: ok 35960 194: ok 35961 194: ok 35962 194: ok 35963 194: ok 35964 194: ok 35965 194: ok 35966 194: ok 35967 194: ok 35968 194: ok 35969 194: ok 35970 194: ok 35971 194: ok 35972 194: ok 35973 194: ok 35974 194: ok 35975 194: ok 35976 194: ok 35977 194: ok 35978 194: ok 35979 194: ok 35980 194: ok 35981 194: ok 35982 194: ok 35983 194: ok 35984 194: ok 35985 194: ok 35986 194: ok 35987 194: ok 35988 194: ok 35989 194: ok 35990 194: ok 35991 194: ok 35992 194: ok 35993 194: ok 35994 194: ok 35995 194: ok 35996 194: ok 35997 194: ok 35998 194: ok 35999 194: ok 36000 194: ok 36001 194: ok 36002 194: ok 36003 194: ok 36004 194: ok 36005 194: ok 36006 194: ok 36007 194: ok 36008 194: ok 36009 194: ok 36010 194: ok 36011 194: ok 36012 194: ok 36013 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ok 36085 194: ok 36086 194: ok 36087 194: ok 36088 194: ok 36089 194: ok 36090 194: ok 36091 194: ok 36092 194: ok 36093 194: ok 36094 194: ok 36095 194: ok 36096 194: ok 36097 194: ok 36098 194: ok 36099 194: ok 36100 194: ok 36101 194: ok 36102 194: ok 36103 194: ok 36104 194: ok 36105 194: ok 36106 194: ok 36107 194: ok 36108 194: ok 36109 194: ok 36110 194: ok 36111 194: ok 36112 194: ok 36113 194: ok 36114 194: ok 36115 194: ok 36116 194: ok 36117 194: ok 36118 194: ok 36119 194: ok 36120 194: ok 36121 194: ok 36122 194: ok 36123 194: ok 36124 194: ok 36125 194: ok 36126 194: ok 36127 194: ok 36128 194: ok 36129 194: ok 36130 194: ok 36131 194: ok 36132 194: ok 36133 194: ok 36134 194: ok 36135 194: ok 36136 194: ok 36137 194: ok 36138 194: ok 36139 194: ok 36140 194: ok 36141 194: ok 36142 194: ok 36143 194: ok 36144 194: ok 36145 194: ok 36146 194: ok 36147 194: ok 36148 194: ok 36149 194: ok 36150 194: ok 36151 194: ok 36152 194: ok 36153 194: ok 36154 194: ok 36155 194: ok 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ok 36299 194: ok 36300 194: ok 36301 194: ok 36302 194: ok 36303 194: ok 36304 194: ok 36305 194: ok 36306 194: ok 36307 194: ok 36308 194: ok 36309 194: ok 36310 194: ok 36311 194: ok 36312 194: ok 36313 194: ok 36314 194: ok 36315 194: ok 36316 194: ok 36317 194: ok 36318 194: ok 36319 194: ok 36320 194: ok 36321 194: ok 36322 194: ok 36323 194: ok 36324 194: ok 36325 194: ok 36326 194: ok 36327 194: ok 36328 194: ok 36329 194: ok 36330 194: ok 36331 194: ok 36332 194: ok 36333 194: ok 36334 194: ok 36335 194: ok 36336 194: ok 36337 194: ok 36338 194: ok 36339 194: ok 36340 194: ok 36341 194: ok 36342 194: ok 36343 194: ok 36344 194: ok 36345 194: ok 36346 194: ok 36347 194: ok 36348 194: ok 36349 194: ok 36350 194: ok 36351 194: ok 36352 194: ok 36353 194: ok 36354 194: ok 36355 194: ok 36356 194: ok 36357 194: ok 36358 194: ok 36359 194: ok 36360 194: ok 36361 194: ok 36362 194: ok 36363 194: ok 36364 194: ok 36365 194: ok 36366 194: ok 36367 194: ok 36368 194: ok 36369 194: ok 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ok 36513 194: ok 36514 194: ok 36515 194: ok 36516 194: ok 36517 194: ok 36518 194: ok 36519 194: ok 36520 194: ok 36521 194: ok 36522 194: ok 36523 194: ok 36524 194: ok 36525 194: ok 36526 194: ok 36527 194: ok 36528 194: ok 36529 194: ok 36530 194: ok 36531 194: ok 36532 194: ok 36533 194: ok 36534 194: ok 36535 194: ok 36536 194: ok 36537 194: ok 36538 194: ok 36539 194: ok 36540 194: ok 36541 194: ok 36542 194: ok 36543 194: ok 36544 194: ok 36545 194: ok 36546 194: ok 36547 194: ok 36548 194: ok 36549 194: ok 36550 194: ok 36551 194: ok 36552 194: ok 36553 194: ok 36554 194: ok 36555 194: ok 36556 194: ok 36557 194: ok 36558 194: ok 36559 194: ok 36560 194: ok 36561 194: ok 36562 194: ok 36563 194: ok 36564 194: ok 36565 194: ok 36566 194: ok 36567 194: ok 36568 194: ok 36569 194: ok 36570 194: ok 36571 194: ok 36572 194: ok 36573 194: ok 36574 194: ok 36575 194: ok 36576 194: ok 36577 194: ok 36578 194: ok 36579 194: ok 36580 194: ok 36581 194: ok 36582 194: ok 36583 194: ok 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ok 36727 194: ok 36728 194: ok 36729 194: ok 36730 194: ok 36731 194: ok 36732 194: ok 36733 194: ok 36734 194: ok 36735 194: ok 36736 194: ok 36737 194: ok 36738 194: ok 36739 194: ok 36740 194: ok 36741 194: ok 36742 194: ok 36743 194: ok 36744 194: ok 36745 194: ok 36746 194: ok 36747 194: ok 36748 194: ok 36749 194: ok 36750 194: ok 36751 194: ok 36752 194: ok 36753 194: ok 36754 194: ok 36755 194: ok 36756 194: ok 36757 194: ok 36758 194: ok 36759 194: ok 36760 194: ok 36761 194: ok 36762 194: ok 36763 194: ok 36764 194: ok 36765 194: ok 36766 194: ok 36767 194: ok 36768 194: ok 36769 194: ok 36770 194: ok 36771 194: ok 36772 194: ok 36773 194: ok 36774 194: ok 36775 194: ok 36776 194: ok 36777 194: ok 36778 194: ok 36779 194: ok 36780 194: ok 36781 194: ok 36782 194: ok 36783 194: ok 36784 194: ok 36785 194: ok 36786 194: ok 36787 194: ok 36788 194: ok 36789 194: ok 36790 194: ok 36791 194: ok 36792 194: ok 36793 194: ok 36794 194: ok 36795 194: ok 36796 194: ok 36797 194: ok 36798 194: ok 36799 194: ok 36800 194: ok 36801 194: ok 36802 194: ok 36803 194: ok 36804 194: ok 36805 194: ok 36806 194: ok 36807 194: ok 36808 194: ok 36809 194: ok 36810 194: ok 36811 194: ok 36812 194: ok 36813 194: ok 36814 194: ok 36815 194: ok 36816 194: ok 36817 194: ok 36818 194: ok 36819 194: ok 36820 194: ok 36821 194: ok 36822 194: ok 36823 194: ok 36824 194: ok 36825 194: ok 36826 194: ok 36827 194: ok 36828 194: ok 36829 194: ok 36830 194: ok 36831 194: ok 36832 194: ok 36833 194: ok 36834 194: ok 36835 194: ok 36836 194: ok 36837 194: ok 36838 194: ok 36839 194: ok 36840 194: ok 36841 194: ok 36842 194: ok 36843 194: ok 36844 194: ok 36845 194: ok 36846 194: ok 36847 194: ok 36848 194: ok 36849 194: ok 36850 194: ok 36851 194: ok 36852 194: ok 36853 194: ok 36854 194: ok 36855 194: ok 36856 194: ok 36857 194: ok 36858 194: ok 36859 194: ok 36860 194: ok 36861 194: ok 36862 194: ok 36863 194: ok 36864 194: ok 36865 194: ok 36866 194: ok 36867 194: ok 36868 194: ok 36869 194: ok 36870 194: ok 36871 194: ok 36872 194: ok 36873 194: ok 36874 194: ok 36875 194: ok 36876 194: ok 36877 194: ok 36878 194: ok 36879 194: ok 36880 194: ok 36881 194: ok 36882 194: ok 36883 194: ok 36884 194: ok 36885 194: ok 36886 194: ok 36887 194: ok 36888 194: ok 36889 194: ok 36890 194: ok 36891 194: ok 36892 194: ok 36893 194: ok 36894 194: ok 36895 194: ok 36896 194: ok 36897 194: ok 36898 194: ok 36899 194: ok 36900 194: ok 36901 194: ok 36902 194: ok 36903 194: ok 36904 194: ok 36905 194: ok 36906 194: ok 36907 194: ok 36908 194: ok 36909 194: ok 36910 194: ok 36911 194: ok 36912 194: ok 36913 194: ok 36914 194: ok 36915 194: ok 36916 194: ok 36917 194: ok 36918 194: ok 36919 194: ok 36920 194: ok 36921 194: ok 36922 194: ok 36923 194: ok 36924 194: ok 36925 194: ok 36926 194: ok 36927 194: ok 36928 194: ok 36929 194: ok 36930 194: ok 36931 194: ok 36932 194: ok 36933 194: ok 36934 194: ok 36935 194: ok 36936 194: ok 36937 194: ok 36938 194: ok 36939 194: ok 36940 194: ok 36941 194: ok 36942 194: ok 36943 194: ok 36944 194: ok 36945 194: ok 36946 194: ok 36947 194: ok 36948 194: ok 36949 194: ok 36950 194: ok 36951 194: ok 36952 194: ok 36953 194: ok 36954 194: ok 36955 194: ok 36956 194: ok 36957 194: ok 36958 194: ok 36959 194: ok 36960 194: ok 36961 194: ok 36962 194: ok 36963 194: ok 36964 194: ok 36965 194: ok 36966 194: ok 36967 194: ok 36968 194: ok 36969 194: ok 36970 194: ok 36971 194: ok 36972 194: ok 36973 194: ok 36974 194: ok 36975 194: ok 36976 194: ok 36977 194: ok 36978 194: ok 36979 194: ok 36980 194: ok 36981 194: ok 36982 194: ok 36983 194: ok 36984 194: ok 36985 194: ok 36986 194: ok 36987 194: ok 36988 194: ok 36989 194: ok 36990 194: ok 36991 194: ok 36992 194: ok 36993 194: ok 36994 194: ok 36995 194: ok 36996 194: ok 36997 194: ok 36998 194: ok 36999 194: ok 37000 194: ok 37001 194: ok 37002 194: ok 37003 194: ok 37004 194: ok 37005 194: ok 37006 194: ok 37007 194: ok 37008 194: ok 37009 194: ok 37010 194: ok 37011 194: ok 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ok 37155 194: ok 37156 194: ok 37157 194: ok 37158 194: ok 37159 194: ok 37160 194: ok 37161 194: ok 37162 194: ok 37163 194: ok 37164 194: ok 37165 194: ok 37166 194: ok 37167 194: ok 37168 194: ok 37169 194: ok 37170 194: ok 37171 194: ok 37172 194: ok 37173 194: ok 37174 194: ok 37175 194: ok 37176 194: ok 37177 194: ok 37178 194: ok 37179 194: ok 37180 194: ok 37181 194: ok 37182 194: ok 37183 194: ok 37184 194: ok 37185 194: ok 37186 194: ok 37187 194: ok 37188 194: ok 37189 194: ok 37190 194: ok 37191 194: ok 37192 194: ok 37193 194: ok 37194 194: ok 37195 194: ok 37196 194: ok 37197 194: ok 37198 194: ok 37199 194: ok 37200 194: ok 37201 194: ok 37202 194: ok 37203 194: ok 37204 194: ok 37205 194: ok 37206 194: ok 37207 194: ok 37208 194: ok 37209 194: ok 37210 194: ok 37211 194: ok 37212 194: ok 37213 194: ok 37214 194: ok 37215 194: ok 37216 194: ok 37217 194: ok 37218 194: ok 37219 194: ok 37220 194: ok 37221 194: ok 37222 194: ok 37223 194: ok 37224 194: ok 37225 194: ok 37226 194: ok 37227 194: ok 37228 194: ok 37229 194: ok 37230 194: ok 37231 194: ok 37232 194: ok 37233 194: ok 37234 194: ok 37235 194: ok 37236 194: ok 37237 194: ok 37238 194: ok 37239 194: ok 37240 194: ok 37241 194: ok 37242 194: ok 37243 194: ok 37244 194: ok 37245 194: ok 37246 194: ok 37247 194: ok 37248 194: ok 37249 194: ok 37250 194: ok 37251 194: ok 37252 194: ok 37253 194: ok 37254 194: ok 37255 194: ok 37256 194: ok 37257 194: ok 37258 194: ok 37259 194: ok 37260 194: ok 37261 194: ok 37262 194: ok 37263 194: ok 37264 194: ok 37265 194: ok 37266 194: ok 37267 194: ok 37268 194: ok 37269 194: ok 37270 194: ok 37271 194: ok 37272 194: ok 37273 194: ok 37274 194: ok 37275 194: ok 37276 194: ok 37277 194: ok 37278 194: ok 37279 194: ok 37280 194: ok 37281 194: ok 37282 194: ok 37283 194: ok 37284 194: ok 37285 194: ok 37286 194: ok 37287 194: ok 37288 194: ok 37289 194: ok 37290 194: ok 37291 194: ok 37292 194: ok 37293 194: ok 37294 194: ok 37295 194: ok 37296 194: ok 37297 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ok 37797 194: ok 37798 194: ok 37799 194: ok 37800 194: ok 37801 194: ok 37802 194: ok 37803 194: ok 37804 194: ok 37805 194: ok 37806 194: ok 37807 194: ok 37808 194: ok 37809 194: ok 37810 194: ok 37811 194: ok 37812 194: ok 37813 194: ok 37814 194: ok 37815 194: ok 37816 194: ok 37817 194: ok 37818 194: ok 37819 194: ok 37820 194: ok 37821 194: ok 37822 194: ok 37823 194: ok 37824 194: ok 37825 194: ok 37826 194: ok 37827 194: ok 37828 194: ok 37829 194: ok 37830 194: ok 37831 194: ok 37832 194: ok 37833 194: ok 37834 194: ok 37835 194: ok 37836 194: ok 37837 194: ok 37838 194: ok 37839 194: ok 37840 194: ok 37841 194: ok 37842 194: ok 37843 194: ok 37844 194: ok 37845 194: ok 37846 194: ok 37847 194: ok 37848 194: ok 37849 194: ok 37850 194: ok 37851 194: ok 37852 194: ok 37853 194: ok 37854 194: ok 37855 194: ok 37856 194: ok 37857 194: ok 37858 194: ok 37859 194: ok 37860 194: ok 37861 194: ok 37862 194: ok 37863 194: ok 37864 194: ok 37865 194: ok 37866 194: ok 37867 194: ok 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194: ok 37940 194: ok 37941 194: ok 37942 194: ok 37943 194: ok 37944 194: ok 37945 194: ok 37946 194: ok 37947 194: ok 37948 194: ok 37949 194: ok 37950 194: ok 37951 194: ok 37952 194: ok 37953 194: ok 37954 194: ok 37955 194: ok 37956 194: ok 37957 194: ok 37958 194: ok 37959 194: ok 37960 194: ok 37961 194: ok 37962 194: ok 37963 194: ok 37964 194: ok 37965 194: ok 37966 194: ok 37967 194: ok 37968 194: ok 37969 194: ok 37970 194: ok 37971 194: ok 37972 194: ok 37973 194: ok 37974 194: ok 37975 194: ok 37976 194: ok 37977 194: ok 37978 194: ok 37979 194: ok 37980 194: ok 37981 194: ok 37982 194: ok 37983 194: ok 37984 194: ok 37985 194: ok 37986 194: ok 37987 194: ok 37988 194: ok 37989 194: ok 37990 194: ok 37991 194: ok 37992 194: ok 37993 194: ok 37994 194: ok 37995 194: ok 37996 194: ok 37997 194: ok 37998 194: ok 37999 194: ok 38000 194: ok 38001 194: ok 38002 194: ok 38003 194: ok 38004 194: ok 38005 194: ok 38006 194: ok 38007 194: ok 38008 194: ok 38009 194: ok 38010 194: ok 38011 194: ok 38012 194: ok 38013 194: ok 38014 194: ok 38015 194: ok 38016 194: ok 38017 194: ok 38018 194: ok 38019 194: ok 38020 194: ok 38021 194: ok 38022 194: ok 38023 194: ok 38024 194: ok 38025 194: ok 38026 194: ok 38027 194: ok 38028 194: ok 38029 194: ok 38030 194: ok 38031 194: ok 38032 194: ok 38033 194: ok 38034 194: ok 38035 194: ok 38036 194: ok 38037 194: ok 38038 194: ok 38039 194: ok 38040 194: ok 38041 194: ok 38042 194: ok 38043 194: ok 38044 194: ok 38045 194: ok 38046 194: ok 38047 194: ok 38048 194: ok 38049 194: ok 38050 194: ok 38051 194: ok 38052 194: ok 38053 194: ok 38054 194: ok 38055 194: ok 38056 194: ok 38057 194: ok 38058 194: ok 38059 194: ok 38060 194: ok 38061 194: ok 38062 194: ok 38063 194: ok 38064 194: ok 38065 194: ok 38066 194: ok 38067 194: ok 38068 194: ok 38069 194: ok 38070 194: ok 38071 194: ok 38072 194: ok 38073 194: ok 38074 194: ok 38075 194: ok 38076 194: ok 38077 194: ok 38078 194: ok 38079 194: ok 38080 194: ok 38081 194: ok 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194: ok 38154 194: ok 38155 194: ok 38156 194: ok 38157 194: ok 38158 194: ok 38159 194: ok 38160 194: ok 38161 194: ok 38162 194: ok 38163 194: ok 38164 194: ok 38165 194: ok 38166 194: ok 38167 194: ok 38168 194: ok 38169 194: ok 38170 194: ok 38171 194: ok 38172 194: ok 38173 194: ok 38174 194: ok 38175 194: ok 38176 194: ok 38177 194: ok 38178 194: ok 38179 194: ok 38180 194: ok 38181 194: ok 38182 194: ok 38183 194: ok 38184 194: ok 38185 194: ok 38186 194: ok 38187 194: ok 38188 194: ok 38189 194: ok 38190 194: ok 38191 194: ok 38192 194: ok 38193 194: ok 38194 194: ok 38195 194: ok 38196 194: ok 38197 194: ok 38198 194: ok 38199 194: ok 38200 194: ok 38201 194: ok 38202 194: ok 38203 194: ok 38204 194: ok 38205 194: ok 38206 194: ok 38207 194: ok 38208 194: ok 38209 194: ok 38210 194: ok 38211 194: ok 38212 194: ok 38213 194: ok 38214 194: ok 38215 194: ok 38216 194: ok 38217 194: ok 38218 194: ok 38219 194: ok 38220 194: ok 38221 194: ok 38222 194: ok 38223 194: ok 38224 194: ok 38225 194: ok 38226 194: ok 38227 194: ok 38228 194: ok 38229 194: ok 38230 194: ok 38231 194: ok 38232 194: ok 38233 194: ok 38234 194: ok 38235 194: ok 38236 194: ok 38237 194: ok 38238 194: ok 38239 194: ok 38240 194: ok 38241 194: ok 38242 194: ok 38243 194: ok 38244 194: ok 38245 194: ok 38246 194: ok 38247 194: ok 38248 194: ok 38249 194: ok 38250 194: ok 38251 194: ok 38252 194: ok 38253 194: ok 38254 194: ok 38255 194: ok 38256 194: ok 38257 194: ok 38258 194: ok 38259 194: ok 38260 194: ok 38261 194: ok 38262 194: ok 38263 194: ok 38264 194: ok 38265 194: ok 38266 194: ok 38267 194: ok 38268 194: ok 38269 194: ok 38270 194: ok 38271 194: ok 38272 194: ok 38273 194: ok 38274 194: ok 38275 194: ok 38276 194: ok 38277 194: ok 38278 194: ok 38279 194: ok 38280 194: ok 38281 194: ok 38282 194: ok 38283 194: ok 38284 194: ok 38285 194: ok 38286 194: ok 38287 194: ok 38288 194: ok 38289 194: ok 38290 194: ok 38291 194: ok 38292 194: ok 38293 194: ok 38294 194: ok 38295 194: ok 38296 194: ok 38297 194: ok 38298 194: ok 38299 194: ok 38300 194: ok 38301 194: ok 38302 194: ok 38303 194: ok 38304 194: ok 38305 194: ok 38306 194: ok 38307 194: ok 38308 194: ok 38309 194: ok 38310 194: ok 38311 194: ok 38312 194: ok 38313 194: ok 38314 194: ok 38315 194: ok 38316 194: ok 38317 194: ok 38318 194: ok 38319 194: ok 38320 194: ok 38321 194: ok 38322 194: ok 38323 194: ok 38324 194: ok 38325 194: ok 38326 194: ok 38327 194: ok 38328 194: ok 38329 194: ok 38330 194: ok 38331 194: ok 38332 194: ok 38333 194: ok 38334 194: ok 38335 194: ok 38336 194: ok 38337 194: ok 38338 194: ok 38339 194: ok 38340 194: ok 38341 194: ok 38342 194: ok 38343 194: ok 38344 194: ok 38345 194: ok 38346 194: ok 38347 194: ok 38348 194: ok 38349 194: ok 38350 194: ok 38351 194: ok 38352 194: ok 38353 194: ok 38354 194: ok 38355 194: ok 38356 194: ok 38357 194: ok 38358 194: ok 38359 194: ok 38360 194: ok 38361 194: ok 38362 194: ok 38363 194: ok 38364 194: ok 38365 194: ok 38366 194: ok 38367 194: ok 38368 194: ok 38369 194: ok 38370 194: ok 38371 194: ok 38372 194: ok 38373 194: ok 38374 194: ok 38375 194: ok 38376 194: ok 38377 194: ok 38378 194: ok 38379 194: ok 38380 194: ok 38381 194: ok 38382 194: ok 38383 194: ok 38384 194: ok 38385 194: ok 38386 194: ok 38387 194: ok 38388 194: ok 38389 194: ok 38390 194: ok 38391 194: ok 38392 194: ok 38393 194: ok 38394 194: ok 38395 194: ok 38396 194: ok 38397 194: ok 38398 194: ok 38399 194: ok 38400 194: ok 38401 194: ok 38402 194: ok 38403 194: ok 38404 194: ok 38405 194: ok 38406 194: ok 38407 194: ok 38408 194: ok 38409 194: ok 38410 194: ok 38411 194: ok 38412 194: ok 38413 194: ok 38414 194: ok 38415 194: ok 38416 194: ok 38417 194: ok 38418 194: ok 38419 194: ok 38420 194: ok 38421 194: ok 38422 194: ok 38423 194: ok 38424 194: ok 38425 194: ok 38426 194: ok 38427 194: ok 38428 194: ok 38429 194: ok 38430 194: ok 38431 194: ok 38432 194: ok 38433 194: ok 38434 194: ok 38435 194: ok 38436 194: ok 38437 194: ok 38438 194: ok 38439 194: ok 38440 194: ok 38441 194: ok 38442 194: ok 38443 194: ok 38444 194: ok 38445 194: ok 38446 194: ok 38447 194: ok 38448 194: ok 38449 194: ok 38450 194: ok 38451 194: ok 38452 194: ok 38453 194: ok 38454 194: ok 38455 194: ok 38456 194: ok 38457 194: ok 38458 194: ok 38459 194: ok 38460 194: ok 38461 194: ok 38462 194: ok 38463 194: ok 38464 194: ok 38465 194: ok 38466 194: ok 38467 194: ok 38468 194: ok 38469 194: ok 38470 194: ok 38471 194: ok 38472 194: ok 38473 194: ok 38474 194: ok 38475 194: ok 38476 194: ok 38477 194: ok 38478 194: ok 38479 194: ok 38480 194: ok 38481 194: ok 38482 194: ok 38483 194: ok 38484 194: ok 38485 194: ok 38486 194: ok 38487 194: ok 38488 194: ok 38489 194: ok 38490 194: ok 38491 194: ok 38492 194: ok 38493 194: ok 38494 194: ok 38495 194: ok 38496 194: ok 38497 194: ok 38498 194: ok 38499 194: ok 38500 194: ok 38501 194: ok 38502 194: ok 38503 194: ok 38504 194: ok 38505 194: ok 38506 194: ok 38507 194: ok 38508 194: ok 38509 194: ok 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ok 39937 194: ok 39938 194: ok 39939 194: ok 39940 194: ok 39941 194: ok 39942 194: ok 39943 194: ok 39944 194: ok 39945 194: ok 39946 194: ok 39947 194: ok 39948 194: ok 39949 194: ok 39950 194: ok 39951 194: ok 39952 194: ok 39953 194: ok 39954 194: ok 39955 194: ok 39956 194: ok 39957 194: ok 39958 194: ok 39959 194: ok 39960 194: ok 39961 194: ok 39962 194: ok 39963 194: ok 39964 194: ok 39965 194: ok 39966 194: ok 39967 194: ok 39968 194: ok 39969 194: ok 39970 194: ok 39971 194: ok 39972 194: ok 39973 194: ok 39974 194: ok 39975 194: ok 39976 194: ok 39977 194: ok 39978 194: ok 39979 194: ok 39980 194: ok 39981 194: ok 39982 194: ok 39983 194: ok 39984 194: ok 39985 194: ok 39986 194: ok 39987 194: ok 39988 194: ok 39989 194: ok 39990 194: ok 39991 194: ok 39992 194: ok 39993 194: ok 39994 194: ok 39995 194: ok 39996 194: ok 39997 194: ok 39998 194: ok 39999 194: ok 40000 194: ok 40001 194: ok 40002 194: ok 40003 194: ok 40004 194: ok 40005 194: ok 40006 194: ok 40007 194: ok 40008 194: ok 40009 194: ok 40010 194: ok 40011 194: ok 40012 194: ok 40013 194: ok 40014 194: ok 40015 194: ok 40016 194: ok 40017 194: ok 40018 194: ok 40019 194: ok 40020 194: ok 40021 194: ok 40022 194: ok 40023 194: ok 40024 194: ok 40025 194: ok 40026 194: ok 40027 194: ok 40028 194: ok 40029 194: ok 40030 194: ok 40031 194: ok 40032 194: ok 40033 194: ok 40034 194: ok 40035 194: ok 40036 194: ok 40037 194: ok 40038 194: ok 40039 194: ok 40040 194: ok 40041 194: ok 40042 194: ok 40043 194: ok 40044 194: ok 40045 194: ok 40046 194: ok 40047 194: ok 40048 194: ok 40049 194: ok 40050 194: ok 40051 194: ok 40052 194: ok 40053 194: ok 40054 194: ok 40055 194: ok 40056 194: ok 40057 194: ok 40058 194: ok 40059 194: ok 40060 194: ok 40061 194: ok 40062 194: ok 40063 194: ok 40064 194: ok 40065 194: ok 40066 194: ok 40067 194: ok 40068 194: ok 40069 194: ok 40070 194: ok 40071 194: ok 40072 194: ok 40073 194: ok 40074 194: ok 40075 194: ok 40076 194: ok 40077 194: ok 40078 194: ok 40079 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ok 40151 194: ok 40152 194: ok 40153 194: ok 40154 194: ok 40155 194: ok 40156 194: ok 40157 194: ok 40158 194: ok 40159 194: ok 40160 194: ok 40161 194: ok 40162 194: ok 40163 194: ok 40164 194: ok 40165 194: ok 40166 194: ok 40167 194: ok 40168 194: ok 40169 194: ok 40170 194: ok 40171 194: ok 40172 194: ok 40173 194: ok 40174 194: ok 40175 194: ok 40176 194: ok 40177 194: ok 40178 194: ok 40179 194: ok 40180 194: ok 40181 194: ok 40182 194: ok 40183 194: ok 40184 194: ok 40185 194: ok 40186 194: ok 40187 194: ok 40188 194: ok 40189 194: ok 40190 194: ok 40191 194: ok 40192 194: ok 40193 194: ok 40194 194: ok 40195 194: ok 40196 194: ok 40197 194: ok 40198 194: ok 40199 194: ok 40200 194: ok 40201 194: ok 40202 194: ok 40203 194: ok 40204 194: ok 40205 194: ok 40206 194: ok 40207 194: ok 40208 194: ok 40209 194: ok 40210 194: ok 40211 194: ok 40212 194: ok 40213 194: ok 40214 194: ok 40215 194: ok 40216 194: ok 40217 194: ok 40218 194: ok 40219 194: ok 40220 194: ok 40221 194: ok 40222 194: ok 40223 194: ok 40224 194: ok 40225 194: ok 40226 194: ok 40227 194: ok 40228 194: ok 40229 194: ok 40230 194: ok 40231 194: ok 40232 194: ok 40233 194: ok 40234 194: ok 40235 194: ok 40236 194: ok 40237 194: ok 40238 194: ok 40239 194: ok 40240 194: ok 40241 194: ok 40242 194: ok 40243 194: ok 40244 194: ok 40245 194: ok 40246 194: ok 40247 194: ok 40248 194: ok 40249 194: ok 40250 194: ok 40251 194: ok 40252 194: ok 40253 194: ok 40254 194: ok 40255 194: ok 40256 194: ok 40257 194: ok 40258 194: ok 40259 194: ok 40260 194: ok 40261 194: ok 40262 194: ok 40263 194: ok 40264 194: ok 40265 194: ok 40266 194: ok 40267 194: ok 40268 194: ok 40269 194: ok 40270 194: ok 40271 194: ok 40272 194: ok 40273 194: ok 40274 194: ok 40275 194: ok 40276 194: ok 40277 194: ok 40278 194: ok 40279 194: ok 40280 194: ok 40281 194: ok 40282 194: ok 40283 194: ok 40284 194: ok 40285 194: ok 40286 194: ok 40287 194: ok 40288 194: ok 40289 194: ok 40290 194: ok 40291 194: ok 40292 194: ok 40293 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ok 40365 194: ok 40366 194: ok 40367 194: ok 40368 194: ok 40369 194: ok 40370 194: ok 40371 194: ok 40372 194: ok 40373 194: ok 40374 194: ok 40375 194: ok 40376 194: ok 40377 194: ok 40378 194: ok 40379 194: ok 40380 194: ok 40381 194: ok 40382 194: ok 40383 194: ok 40384 194: ok 40385 194: ok 40386 194: ok 40387 194: ok 40388 194: ok 40389 194: ok 40390 194: ok 40391 194: ok 40392 194: ok 40393 194: ok 40394 194: ok 40395 194: ok 40396 194: ok 40397 194: ok 40398 194: ok 40399 194: ok 40400 194: ok 40401 194: ok 40402 194: ok 40403 194: ok 40404 194: ok 40405 194: ok 40406 194: ok 40407 194: ok 40408 194: ok 40409 194: ok 40410 194: ok 40411 194: ok 40412 194: ok 40413 194: ok 40414 194: ok 40415 194: ok 40416 194: ok 40417 194: ok 40418 194: ok 40419 194: ok 40420 194: ok 40421 194: ok 40422 194: ok 40423 194: ok 40424 194: ok 40425 194: ok 40426 194: ok 40427 194: ok 40428 194: ok 40429 194: ok 40430 194: ok 40431 194: ok 40432 194: ok 40433 194: ok 40434 194: ok 40435 194: ok 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ok 40579 194: ok 40580 194: ok 40581 194: ok 40582 194: ok 40583 194: ok 40584 194: ok 40585 194: ok 40586 194: ok 40587 194: ok 40588 194: ok 40589 194: ok 40590 194: ok 40591 194: ok 40592 194: ok 40593 194: ok 40594 194: ok 40595 194: ok 40596 194: ok 40597 194: ok 40598 194: ok 40599 194: ok 40600 194: ok 40601 194: ok 40602 194: ok 40603 194: ok 40604 194: ok 40605 194: ok 40606 194: ok 40607 194: ok 40608 194: ok 40609 194: ok 40610 194: ok 40611 194: ok 40612 194: ok 40613 194: ok 40614 194: ok 40615 194: ok 40616 194: ok 40617 194: ok 40618 194: ok 40619 194: ok 40620 194: ok 40621 194: ok 40622 194: ok 40623 194: ok 40624 194: ok 40625 194: ok 40626 194: ok 40627 194: ok 40628 194: ok 40629 194: ok 40630 194: ok 40631 194: ok 40632 194: ok 40633 194: ok 40634 194: ok 40635 194: ok 40636 194: ok 40637 194: ok 40638 194: ok 40639 194: ok 40640 194: ok 40641 194: ok 40642 194: ok 40643 194: ok 40644 194: ok 40645 194: ok 40646 194: ok 40647 194: ok 40648 194: ok 40649 194: ok 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194: ok 40936 194: ok 40937 194: ok 40938 194: ok 40939 194: ok 40940 194: ok 40941 194: ok 40942 194: ok 40943 194: ok 40944 194: ok 40945 194: ok 40946 194: ok 40947 194: ok 40948 194: ok 40949 194: ok 40950 194: ok 40951 194: ok 40952 194: ok 40953 194: ok 40954 194: ok 40955 194: ok 40956 194: ok 40957 194: ok 40958 194: ok 40959 194: ok 40960 194: ok 40961 194: ok 40962 194: ok 40963 194: ok 40964 194: ok 40965 194: ok 40966 194: ok 40967 194: ok 40968 194: ok 40969 194: ok 40970 194: ok 40971 194: ok 40972 194: ok 40973 194: ok 40974 194: ok 40975 194: ok 40976 194: ok 40977 194: ok 40978 194: ok 40979 194: ok 40980 194: ok 40981 194: ok 40982 194: ok 40983 194: ok 40984 194: ok 40985 194: ok 40986 194: ok 40987 194: ok 40988 194: ok 40989 194: ok 40990 194: ok 40991 194: ok 40992 194: ok 40993 194: ok 40994 194: ok 40995 194: ok 40996 194: ok 40997 194: ok 40998 194: ok 40999 194: ok 41000 194: ok 41001 194: ok 41002 194: ok 41003 194: ok 41004 194: ok 41005 194: ok 41006 194: ok 41007 194: ok 41008 194: ok 41009 194: ok 41010 194: ok 41011 194: ok 41012 194: ok 41013 194: ok 41014 194: ok 41015 194: ok 41016 194: ok 41017 194: ok 41018 194: ok 41019 194: ok 41020 194: ok 41021 194: ok 41022 194: ok 41023 194: ok 41024 194: ok 41025 194: ok 41026 194: ok 41027 194: ok 41028 194: ok 41029 194: ok 41030 194: ok 41031 194: ok 41032 194: ok 41033 194: ok 41034 194: ok 41035 194: ok 41036 194: ok 41037 194: ok 41038 194: ok 41039 194: ok 41040 194: ok 41041 194: ok 41042 194: ok 41043 194: ok 41044 194: ok 41045 194: ok 41046 194: ok 41047 194: ok 41048 194: ok 41049 194: ok 41050 194: ok 41051 194: ok 41052 194: ok 41053 194: ok 41054 194: ok 41055 194: ok 41056 194: ok 41057 194: ok 41058 194: ok 41059 194: ok 41060 194: ok 41061 194: ok 41062 194: ok 41063 194: ok 41064 194: ok 41065 194: ok 41066 194: ok 41067 194: ok 41068 194: ok 41069 194: ok 41070 194: ok 41071 194: ok 41072 194: ok 41073 194: ok 41074 194: ok 41075 194: ok 41076 194: ok 41077 194: ok 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ok 41221 194: ok 41222 194: ok 41223 194: ok 41224 194: ok 41225 194: ok 41226 194: ok 41227 194: ok 41228 194: ok 41229 194: ok 41230 194: ok 41231 194: ok 41232 194: ok 41233 194: ok 41234 194: ok 41235 194: ok 41236 194: ok 41237 194: ok 41238 194: ok 41239 194: ok 41240 194: ok 41241 194: ok 41242 194: ok 41243 194: ok 41244 194: ok 41245 194: ok 41246 194: ok 41247 194: ok 41248 194: ok 41249 194: ok 41250 194: ok 41251 194: ok 41252 194: ok 41253 194: ok 41254 194: ok 41255 194: ok 41256 194: ok 41257 194: ok 41258 194: ok 41259 194: ok 41260 194: ok 41261 194: ok 41262 194: ok 41263 194: ok 41264 194: ok 41265 194: ok 41266 194: ok 41267 194: ok 41268 194: ok 41269 194: ok 41270 194: ok 41271 194: ok 41272 194: ok 41273 194: ok 41274 194: ok 41275 194: ok 41276 194: ok 41277 194: ok 41278 194: ok 41279 194: ok 41280 194: ok 41281 194: ok 41282 194: ok 41283 194: ok 41284 194: ok 41285 194: ok 41286 194: ok 41287 194: ok 41288 194: ok 41289 194: ok 41290 194: ok 41291 194: ok 41292 194: ok 41293 194: ok 41294 194: ok 41295 194: ok 41296 194: ok 41297 194: ok 41298 194: ok 41299 194: ok 41300 194: ok 41301 194: ok 41302 194: ok 41303 194: ok 41304 194: ok 41305 194: ok 41306 194: ok 41307 194: ok 41308 194: ok 41309 194: ok 41310 194: ok 41311 194: ok 41312 194: ok 41313 194: ok 41314 194: ok 41315 194: ok 41316 194: ok 41317 194: ok 41318 194: ok 41319 194: ok 41320 194: ok 41321 194: ok 41322 194: ok 41323 194: ok 41324 194: ok 41325 194: ok 41326 194: ok 41327 194: ok 41328 194: ok 41329 194: ok 41330 194: ok 41331 194: ok 41332 194: ok 41333 194: ok 41334 194: ok 41335 194: ok 41336 194: ok 41337 194: ok 41338 194: ok 41339 194: ok 41340 194: ok 41341 194: ok 41342 194: ok 41343 194: ok 41344 194: ok 41345 194: ok 41346 194: ok 41347 194: ok 41348 194: ok 41349 194: ok 41350 194: ok 41351 194: ok 41352 194: ok 41353 194: ok 41354 194: ok 41355 194: ok 41356 194: ok 41357 194: ok 41358 194: ok 41359 194: ok 41360 194: ok 41361 194: ok 41362 194: ok 41363 194: ok 41364 194: ok 41365 194: ok 41366 194: ok 41367 194: ok 41368 194: ok 41369 194: ok 41370 194: ok 41371 194: ok 41372 194: ok 41373 194: ok 41374 194: ok 41375 194: ok 41376 194: ok 41377 194: ok 41378 194: ok 41379 194: ok 41380 194: ok 41381 194: ok 41382 194: ok 41383 194: ok 41384 194: ok 41385 194: ok 41386 194: ok 41387 194: ok 41388 194: ok 41389 194: ok 41390 194: ok 41391 194: ok 41392 194: ok 41393 194: ok 41394 194: ok 41395 194: ok 41396 194: ok 41397 194: ok 41398 194: ok 41399 194: ok 41400 194: ok 41401 194: ok 41402 194: ok 41403 194: ok 41404 194: ok 41405 194: ok 41406 194: ok 41407 194: ok 41408 194: ok 41409 194: ok 41410 194: ok 41411 194: ok 41412 194: ok 41413 194: ok 41414 194: ok 41415 194: ok 41416 194: ok 41417 194: ok 41418 194: ok 41419 194: ok 41420 194: ok 41421 194: ok 41422 194: ok 41423 194: ok 41424 194: ok 41425 194: ok 41426 194: ok 41427 194: ok 41428 194: ok 41429 194: ok 41430 194: ok 41431 194: ok 41432 194: ok 41433 194: ok 41434 194: ok 41435 194: ok 41436 194: ok 41437 194: ok 41438 194: ok 41439 194: ok 41440 194: ok 41441 194: ok 41442 194: ok 41443 194: ok 41444 194: ok 41445 194: ok 41446 194: ok 41447 194: ok 41448 194: ok 41449 194: ok 41450 194: ok 41451 194: ok 41452 194: ok 41453 194: ok 41454 194: ok 41455 194: ok 41456 194: ok 41457 194: ok 41458 194: ok 41459 194: ok 41460 194: ok 41461 194: ok 41462 194: ok 41463 194: ok 41464 194: ok 41465 194: ok 41466 194: ok 41467 194: ok 41468 194: ok 41469 194: ok 41470 194: ok 41471 194: ok 41472 194: ok 41473 194: ok 41474 194: ok 41475 194: ok 41476 194: ok 41477 194: ok 41478 194: ok 41479 194: ok 41480 194: ok 41481 194: ok 41482 194: ok 41483 194: ok 41484 194: ok 41485 194: ok 41486 194: ok 41487 194: ok 41488 194: ok 41489 194: ok 41490 194: ok 41491 194: ok 41492 194: ok 41493 194: ok 41494 194: ok 41495 194: ok 41496 194: ok 41497 194: ok 41498 194: ok 41499 194: ok 41500 194: ok 41501 194: ok 41502 194: ok 41503 194: ok 41504 194: ok 41505 194: ok 41506 194: ok 41507 194: ok 41508 194: ok 41509 194: ok 41510 194: ok 41511 194: ok 41512 194: ok 41513 194: ok 41514 194: ok 41515 194: ok 41516 194: ok 41517 194: ok 41518 194: ok 41519 194: ok 41520 194: ok 41521 194: ok 41522 194: ok 41523 194: ok 41524 194: ok 41525 194: ok 41526 194: ok 41527 194: ok 41528 194: ok 41529 194: ok 41530 194: ok 41531 194: ok 41532 194: ok 41533 194: ok 41534 194: ok 41535 194: ok 41536 194: ok 41537 194: ok 41538 194: ok 41539 194: ok 41540 194: ok 41541 194: ok 41542 194: ok 41543 194: ok 41544 194: ok 41545 194: ok 41546 194: ok 41547 194: ok 41548 194: ok 41549 194: ok 41550 194: ok 41551 194: ok 41552 194: ok 41553 194: ok 41554 194: ok 41555 194: ok 41556 194: ok 41557 194: ok 41558 194: ok 41559 194: ok 41560 194: ok 41561 194: ok 41562 194: ok 41563 194: ok 41564 194: ok 41565 194: ok 41566 194: ok 41567 194: ok 41568 194: ok 41569 194: ok 41570 194: ok 41571 194: ok 41572 194: ok 41573 194: ok 41574 194: ok 41575 194: ok 41576 194: ok 41577 194: ok 41578 194: ok 41579 194: ok 41580 194: ok 41581 194: ok 41582 194: ok 41583 194: ok 41584 194: ok 41585 194: ok 41586 194: ok 41587 194: ok 41588 194: ok 41589 194: ok 41590 194: ok 41591 194: ok 41592 194: ok 41593 194: ok 41594 194: ok 41595 194: ok 41596 194: ok 41597 194: ok 41598 194: ok 41599 194: ok 41600 194: ok 41601 194: ok 41602 194: ok 41603 194: ok 41604 194: ok 41605 194: ok 41606 194: ok 41607 194: ok 41608 194: ok 41609 194: ok 41610 194: ok 41611 194: ok 41612 194: ok 41613 194: ok 41614 194: ok 41615 194: ok 41616 194: ok 41617 194: ok 41618 194: ok 41619 194: ok 41620 194: ok 41621 194: ok 41622 194: ok 41623 194: ok 41624 194: ok 41625 194: ok 41626 194: ok 41627 194: ok 41628 194: ok 41629 194: ok 41630 194: ok 41631 194: ok 41632 194: ok 41633 194: ok 41634 194: ok 41635 194: ok 41636 194: ok 41637 194: ok 41638 194: ok 41639 194: ok 41640 194: ok 41641 194: ok 41642 194: ok 41643 194: ok 41644 194: ok 41645 194: ok 41646 194: ok 41647 194: ok 41648 194: ok 41649 194: ok 41650 194: ok 41651 194: ok 41652 194: ok 41653 194: ok 41654 194: ok 41655 194: ok 41656 194: ok 41657 194: ok 41658 194: ok 41659 194: ok 41660 194: ok 41661 194: ok 41662 194: ok 41663 194: ok 41664 194: ok 41665 194: ok 41666 194: ok 41667 194: ok 41668 194: ok 41669 194: ok 41670 194: ok 41671 194: ok 41672 194: ok 41673 194: ok 41674 194: ok 41675 194: ok 41676 194: ok 41677 194: ok 41678 194: ok 41679 194: ok 41680 194: ok 41681 194: ok 41682 194: ok 41683 194: ok 41684 194: ok 41685 194: ok 41686 194: ok 41687 194: ok 41688 194: ok 41689 194: ok 41690 194: ok 41691 194: ok 41692 194: ok 41693 194: ok 41694 194: ok 41695 194: ok 41696 194: ok 41697 194: ok 41698 194: ok 41699 194: ok 41700 194: ok 41701 194: ok 41702 194: ok 41703 194: ok 41704 194: ok 41705 194: ok 41706 194: ok 41707 194: ok 41708 194: ok 41709 194: ok 41710 194: ok 41711 194: ok 41712 194: ok 41713 194: ok 41714 194: ok 41715 194: ok 41716 194: ok 41717 194: ok 41718 194: ok 41719 194: ok 41720 194: ok 41721 194: ok 41722 194: ok 41723 194: ok 41724 194: ok 41725 194: ok 41726 194: ok 41727 194: ok 41728 194: ok 41729 194: ok 41730 194: ok 41731 194: ok 41732 194: ok 41733 194: ok 41734 194: ok 41735 194: ok 41736 194: ok 41737 194: ok 41738 194: ok 41739 194: ok 41740 194: ok 41741 194: ok 41742 194: ok 41743 194: ok 41744 194: ok 41745 194: ok 41746 194: ok 41747 194: ok 41748 194: ok 41749 194: ok 41750 194: ok 41751 194: ok 41752 194: ok 41753 194: ok 41754 194: ok 41755 194: ok 41756 194: ok 41757 194: ok 41758 194: ok 41759 194: ok 41760 194: ok 41761 194: ok 41762 194: ok 41763 194: ok 41764 194: ok 41765 194: ok 41766 194: ok 41767 194: ok 41768 194: ok 41769 194: ok 41770 194: ok 41771 194: ok 41772 194: ok 41773 194: ok 41774 194: ok 41775 194: ok 41776 194: ok 41777 194: ok 41778 194: ok 41779 194: ok 41780 194: ok 41781 194: ok 41782 194: ok 41783 194: ok 41784 194: ok 41785 194: ok 41786 194: ok 41787 194: ok 41788 194: ok 41789 194: ok 41790 194: ok 41791 194: ok 41792 194: ok 41793 194: ok 41794 194: ok 41795 194: ok 41796 194: ok 41797 194: ok 41798 194: ok 41799 194: ok 41800 194: ok 41801 194: ok 41802 194: ok 41803 194: ok 41804 194: ok 41805 194: ok 41806 194: ok 41807 194: ok 41808 194: ok 41809 194: ok 41810 194: ok 41811 194: ok 41812 194: ok 41813 194: ok 41814 194: ok 41815 194: ok 41816 194: ok 41817 194: ok 41818 194: ok 41819 194: ok 41820 194: ok 41821 194: ok 41822 194: ok 41823 194: ok 41824 194: ok 41825 194: ok 41826 194: ok 41827 194: ok 41828 194: ok 41829 194: ok 41830 194: ok 41831 194: ok 41832 194: ok 41833 194: ok 41834 194: ok 41835 194: ok 41836 194: ok 41837 194: ok 41838 194: ok 41839 194: ok 41840 194: ok 41841 194: ok 41842 194: ok 41843 194: ok 41844 194: ok 41845 194: ok 41846 194: ok 41847 194: ok 41848 194: ok 41849 194: ok 41850 194: ok 41851 194: ok 41852 194: ok 41853 194: ok 41854 194: ok 41855 194: ok 41856 194: ok 41857 194: ok 41858 194: ok 41859 194: ok 41860 194: ok 41861 194: ok 41862 194: ok 41863 194: ok 41864 194: ok 41865 194: ok 41866 194: ok 41867 194: ok 41868 194: ok 41869 194: ok 41870 194: ok 41871 194: ok 41872 194: ok 41873 194: ok 41874 194: ok 41875 194: ok 41876 194: ok 41877 194: ok 41878 194: ok 41879 194: ok 41880 194: ok 41881 194: ok 41882 194: ok 41883 194: ok 41884 194: ok 41885 194: ok 41886 194: ok 41887 194: ok 41888 194: ok 41889 194: ok 41890 194: ok 41891 194: ok 41892 194: ok 41893 194: ok 41894 194: ok 41895 194: ok 41896 194: ok 41897 194: ok 41898 194: ok 41899 194: ok 41900 194: ok 41901 194: ok 41902 194: ok 41903 194: ok 41904 194: ok 41905 194: ok 41906 194: ok 41907 194: ok 41908 194: ok 41909 194: ok 41910 194: ok 41911 194: ok 41912 194: ok 41913 194: ok 41914 194: ok 41915 194: ok 41916 194: ok 41917 194: ok 41918 194: ok 41919 194: ok 41920 194: ok 41921 194: ok 41922 194: ok 41923 194: ok 41924 194: ok 41925 194: ok 41926 194: ok 41927 194: ok 41928 194: ok 41929 194: ok 41930 194: ok 41931 194: ok 41932 194: ok 41933 194: ok 41934 194: ok 41935 194: ok 41936 194: ok 41937 194: ok 41938 194: ok 41939 194: ok 41940 194: ok 41941 194: ok 41942 194: ok 41943 194: ok 41944 194: ok 41945 194: ok 41946 194: ok 41947 194: ok 41948 194: ok 41949 194: ok 41950 194: ok 41951 194: ok 41952 194: ok 41953 194: ok 41954 194: ok 41955 194: ok 41956 194: ok 41957 194: ok 41958 194: ok 41959 194: ok 41960 194: ok 41961 194: ok 41962 194: ok 41963 194: ok 41964 194: ok 41965 194: ok 41966 194: ok 41967 194: ok 41968 194: ok 41969 194: ok 41970 194: ok 41971 194: ok 41972 194: ok 41973 194: ok 41974 194: ok 41975 194: ok 41976 194: ok 41977 194: ok 41978 194: ok 41979 194: ok 41980 194: ok 41981 194: ok 41982 194: ok 41983 194: ok 41984 194: ok 41985 194: ok 41986 194: ok 41987 194: ok 41988 194: ok 41989 194: ok 41990 194: ok 41991 194: ok 41992 194: ok 41993 194: ok 41994 194: ok 41995 194: ok 41996 194: ok 41997 194: ok 41998 194: ok 41999 194: ok 42000 194: ok 42001 194: ok 42002 194: ok 42003 194: ok 42004 194: ok 42005 194: ok 42006 194: ok 42007 194: ok 42008 194: ok 42009 194: ok 42010 194: ok 42011 194: ok 42012 194: ok 42013 194: ok 42014 194: ok 42015 194: ok 42016 194: ok 42017 194: ok 42018 194: ok 42019 194: ok 42020 194: ok 42021 194: ok 42022 194: ok 42023 194: ok 42024 194: ok 42025 194: ok 42026 194: ok 42027 194: ok 42028 194: ok 42029 194: ok 42030 194: ok 42031 194: ok 42032 194: ok 42033 194: ok 42034 194: ok 42035 194: ok 42036 194: ok 42037 194: ok 42038 194: ok 42039 194: ok 42040 194: ok 42041 194: ok 42042 194: ok 42043 194: ok 42044 194: ok 42045 194: ok 42046 194: ok 42047 194: ok 42048 194: ok 42049 194: ok 42050 194: ok 42051 194: ok 42052 194: ok 42053 194: ok 42054 194: ok 42055 194: ok 42056 194: ok 42057 194: ok 42058 194: ok 42059 194: ok 42060 194: ok 42061 194: ok 42062 194: ok 42063 194: ok 42064 194: ok 42065 194: ok 42066 194: ok 42067 194: ok 42068 194: ok 42069 194: ok 42070 194: ok 42071 194: ok 42072 194: ok 42073 194: ok 42074 194: ok 42075 194: ok 42076 194: ok 42077 194: ok 42078 194: ok 42079 194: ok 42080 194: ok 42081 194: ok 42082 194: ok 42083 194: ok 42084 194: ok 42085 194: ok 42086 194: ok 42087 194: ok 42088 194: ok 42089 194: ok 42090 194: ok 42091 194: ok 42092 194: ok 42093 194: ok 42094 194: ok 42095 194: ok 42096 194: ok 42097 194: ok 42098 194: ok 42099 194: ok 42100 194: ok 42101 194: ok 42102 194: ok 42103 194: ok 42104 194: ok 42105 194: ok 42106 194: ok 42107 194: ok 42108 194: ok 42109 194: ok 42110 194: ok 42111 194: ok 42112 194: ok 42113 194: ok 42114 194: ok 42115 194: ok 42116 194: ok 42117 194: ok 42118 194: ok 42119 194: ok 42120 194: ok 42121 194: ok 42122 194: ok 42123 194: ok 42124 194: ok 42125 194: ok 42126 194: ok 42127 194: ok 42128 194: ok 42129 194: ok 42130 194: ok 42131 194: ok 42132 194: ok 42133 194: ok 42134 194: ok 42135 194: ok 42136 194: ok 42137 194: ok 42138 194: ok 42139 194: ok 42140 194: ok 42141 194: ok 42142 194: ok 42143 194: ok 42144 194: ok 42145 194: ok 42146 194: ok 42147 194: ok 42148 194: ok 42149 194: ok 42150 194: ok 42151 194: ok 42152 194: ok 42153 194: ok 42154 194: ok 42155 194: ok 42156 194: ok 42157 194: ok 42158 194: ok 42159 194: ok 42160 194: ok 42161 194: ok 42162 194: ok 42163 194: ok 42164 194: ok 42165 194: ok 42166 194: ok 42167 194: ok 42168 194: ok 42169 194: ok 42170 194: ok 42171 194: ok 42172 194: ok 42173 194: ok 42174 194: ok 42175 194: ok 42176 194: ok 42177 194: ok 42178 194: ok 42179 194: ok 42180 194: ok 42181 194: ok 42182 194: ok 42183 194: ok 42184 194: ok 42185 194: ok 42186 194: ok 42187 194: ok 42188 194: ok 42189 194: ok 42190 194: ok 42191 194: ok 42192 194: ok 42193 194: ok 42194 194: ok 42195 194: ok 42196 194: ok 42197 194: ok 42198 194: ok 42199 194: ok 42200 194: ok 42201 194: ok 42202 194: ok 42203 194: ok 42204 194: ok 42205 194: ok 42206 194: ok 42207 194: ok 42208 194: ok 42209 194: ok 42210 194: ok 42211 194: ok 42212 194: ok 42213 194: ok 42214 194: ok 42215 194: ok 42216 194: ok 42217 194: ok 42218 194: ok 42219 194: ok 42220 194: ok 42221 194: ok 42222 194: ok 42223 194: ok 42224 194: ok 42225 194: ok 42226 194: ok 42227 194: ok 42228 194: ok 42229 194: ok 42230 194: ok 42231 194: ok 42232 194: ok 42233 194: ok 42234 194: ok 42235 194: ok 42236 194: ok 42237 194: ok 42238 194: ok 42239 194: ok 42240 194: ok 42241 194: ok 42242 194: ok 42243 194: ok 42244 194: ok 42245 194: ok 42246 194: ok 42247 194: ok 42248 194: ok 42249 194: ok 42250 194: ok 42251 194: ok 42252 194: ok 42253 194: ok 42254 194: ok 42255 194: ok 42256 194: ok 42257 194: ok 42258 194: ok 42259 194: ok 42260 194: ok 42261 194: ok 42262 194: ok 42263 194: ok 42264 194: ok 42265 194: ok 42266 194: ok 42267 194: ok 42268 194: ok 42269 194: ok 42270 194: ok 42271 194: ok 42272 194: ok 42273 194: ok 42274 194: ok 42275 194: ok 42276 194: ok 42277 194: ok 42278 194: ok 42279 194: ok 42280 194: ok 42281 194: ok 42282 194: ok 42283 194: ok 42284 194: ok 42285 194: ok 42286 194: ok 42287 194: ok 42288 194: ok 42289 194: ok 42290 194: ok 42291 194: ok 42292 194: ok 42293 194: ok 42294 194: ok 42295 194: ok 42296 194: ok 42297 194: ok 42298 194: ok 42299 194: ok 42300 194: ok 42301 194: ok 42302 194: ok 42303 194: ok 42304 194: ok 42305 194: ok 42306 194: ok 42307 194: ok 42308 194: ok 42309 194: ok 42310 194: ok 42311 194: ok 42312 194: ok 42313 194: ok 42314 194: ok 42315 194: ok 42316 194: ok 42317 194: ok 42318 194: ok 42319 194: ok 42320 194: ok 42321 194: ok 42322 194: ok 42323 194: ok 42324 194: ok 42325 194: ok 42326 194: ok 42327 194: ok 42328 194: ok 42329 194: ok 42330 194: ok 42331 194: ok 42332 194: ok 42333 194: ok 42334 194: ok 42335 194: ok 42336 194: ok 42337 194: ok 42338 194: ok 42339 194: ok 42340 194: ok 42341 194: ok 42342 194: ok 42343 194: ok 42344 194: ok 42345 194: ok 42346 194: ok 42347 194: ok 42348 194: ok 42349 194: ok 42350 194: ok 42351 194: ok 42352 194: ok 42353 194: ok 42354 194: ok 42355 194: ok 42356 194: ok 42357 194: ok 42358 194: ok 42359 194: ok 42360 194: ok 42361 194: ok 42362 194: ok 42363 194: ok 42364 194: ok 42365 194: ok 42366 194: ok 42367 194: ok 42368 194: ok 42369 194: ok 42370 194: ok 42371 194: ok 42372 194: ok 42373 194: ok 42374 194: ok 42375 194: ok 42376 194: ok 42377 194: ok 42378 194: ok 42379 194: ok 42380 194: ok 42381 194: ok 42382 194: ok 42383 194: ok 42384 194: ok 42385 194: ok 42386 194: ok 42387 194: ok 42388 194: ok 42389 194: ok 42390 194: ok 42391 194: ok 42392 194: ok 42393 194: ok 42394 194: ok 42395 194: ok 42396 194: ok 42397 194: ok 42398 194: ok 42399 194: ok 42400 194: ok 42401 194: ok 42402 194: ok 42403 194: ok 42404 194: ok 42405 194: ok 42406 194: ok 42407 194: ok 42408 194: ok 42409 194: ok 42410 194: ok 42411 194: ok 42412 194: ok 42413 194: ok 42414 194: ok 42415 194: ok 42416 194: ok 42417 194: ok 42418 194: ok 42419 194: ok 42420 194: ok 42421 194: ok 42422 194: ok 42423 194: ok 42424 194: ok 42425 194: ok 42426 194: ok 42427 194: ok 42428 194: ok 42429 194: ok 42430 194: ok 42431 194: ok 42432 194: ok 42433 194: ok 42434 194: ok 42435 194: ok 42436 194: ok 42437 194: ok 42438 194: ok 42439 194: ok 42440 194: ok 42441 194: ok 42442 194: ok 42443 194: ok 42444 194: ok 42445 194: ok 42446 194: ok 42447 194: ok 42448 194: ok 42449 194: ok 42450 194: ok 42451 194: ok 42452 194: ok 42453 194: ok 42454 194: ok 42455 194: ok 42456 194: ok 42457 194: ok 42458 194: ok 42459 194: ok 42460 194: ok 42461 194: ok 42462 194: ok 42463 194: ok 42464 194: ok 42465 194: ok 42466 194: ok 42467 194: ok 42468 194: ok 42469 194: ok 42470 194: ok 42471 194: ok 42472 194: ok 42473 194: ok 42474 194: ok 42475 194: ok 42476 194: ok 42477 194: ok 42478 194: ok 42479 194: ok 42480 194: ok 42481 194: ok 42482 194: ok 42483 194: ok 42484 194: ok 42485 194: ok 42486 194: ok 42487 194: ok 42488 194: ok 42489 194: ok 42490 194: ok 42491 194: ok 42492 194: ok 42493 194: ok 42494 194: ok 42495 194: ok 42496 194: ok 42497 194: ok 42498 194: ok 42499 194: ok 42500 194: ok 42501 194: ok 42502 194: ok 42503 194: ok 42504 194: ok 42505 194: ok 42506 194: ok 42507 194: ok 42508 194: ok 42509 194: ok 42510 194: ok 42511 194: ok 42512 194: ok 42513 194: ok 42514 194: ok 42515 194: ok 42516 194: ok 42517 194: ok 42518 194: ok 42519 194: ok 42520 194: ok 42521 194: ok 42522 194: ok 42523 194: ok 42524 194: ok 42525 194: ok 42526 194: ok 42527 194: ok 42528 194: ok 42529 194: ok 42530 194: ok 42531 194: ok 42532 194: ok 42533 194: ok 42534 194: ok 42535 194: ok 42536 194: ok 42537 194: ok 42538 194: ok 42539 194: ok 42540 194: ok 42541 194: ok 42542 194: ok 42543 194: ok 42544 194: ok 42545 194: ok 42546 194: ok 42547 194: ok 42548 194: ok 42549 194: ok 42550 194: ok 42551 194: ok 42552 194: ok 42553 194: ok 42554 194: ok 42555 194: ok 42556 194: ok 42557 194: ok 42558 194: ok 42559 194: ok 42560 194: ok 42561 194: ok 42562 194: ok 42563 194: ok 42564 194: ok 42565 194: ok 42566 194: ok 42567 194: ok 42568 194: ok 42569 194: ok 42570 194: ok 42571 194: ok 42572 194: ok 42573 194: ok 42574 194: ok 42575 194: ok 42576 194: ok 42577 194: ok 42578 194: ok 42579 194: ok 42580 194: ok 42581 194: ok 42582 194: ok 42583 194: ok 42584 194: ok 42585 194: ok 42586 194: ok 42587 194: ok 42588 194: ok 42589 194: ok 42590 194: ok 42591 194: ok 42592 194: ok 42593 194: ok 42594 194: ok 42595 194: ok 42596 194: ok 42597 194: ok 42598 194: ok 42599 194: ok 42600 194: ok 42601 194: ok 42602 194: ok 42603 194: ok 42604 194: ok 42605 194: ok 42606 194: ok 42607 194: ok 42608 194: ok 42609 194: ok 42610 194: ok 42611 194: ok 42612 194: ok 42613 194: ok 42614 194: ok 42615 194: ok 42616 194: ok 42617 194: ok 42618 194: ok 42619 194: ok 42620 194: ok 42621 194: ok 42622 194: ok 42623 194: ok 42624 194: ok 42625 194: ok 42626 194: ok 42627 194: ok 42628 194: ok 42629 194: ok 42630 194: ok 42631 194: ok 42632 194: ok 42633 194: ok 42634 194: ok 42635 194: ok 42636 194: ok 42637 194: ok 42638 194: ok 42639 194: ok 42640 194: ok 42641 194: ok 42642 194: ok 42643 194: ok 42644 194: ok 42645 194: ok 42646 194: ok 42647 194: ok 42648 194: ok 42649 194: ok 42650 194: ok 42651 194: ok 42652 194: ok 42653 194: ok 42654 194: ok 42655 194: ok 42656 194: ok 42657 194: ok 42658 194: ok 42659 194: ok 42660 194: ok 42661 194: ok 42662 194: ok 42663 194: ok 42664 194: ok 42665 194: ok 42666 194: ok 42667 194: ok 42668 194: ok 42669 194: ok 42670 194: ok 42671 194: ok 42672 194: ok 42673 194: ok 42674 194: ok 42675 194: ok 42676 194: ok 42677 194: ok 42678 194: ok 42679 194: ok 42680 194: ok 42681 194: ok 42682 194: ok 42683 194: ok 42684 194: ok 42685 194: ok 42686 194: ok 42687 194: ok 42688 194: ok 42689 194: ok 42690 194: ok 42691 194: ok 42692 194: ok 42693 194: ok 42694 194: ok 42695 194: ok 42696 194: ok 42697 194: ok 42698 194: ok 42699 194: ok 42700 194: ok 42701 194: ok 42702 194: ok 42703 194: ok 42704 194: ok 42705 194: ok 42706 194: ok 42707 194: ok 42708 194: ok 42709 194: ok 42710 194: ok 42711 194: ok 42712 194: ok 42713 194: ok 42714 194: ok 42715 194: ok 42716 194: ok 42717 194: ok 42718 194: ok 42719 194: ok 42720 194: ok 42721 194: ok 42722 194: ok 42723 194: ok 42724 194: ok 42725 194: ok 42726 194: ok 42727 194: ok 42728 194: ok 42729 194: ok 42730 194: ok 42731 194: ok 42732 194: ok 42733 194: ok 42734 194: ok 42735 194: ok 42736 194: ok 42737 194: ok 42738 194: ok 42739 194: ok 42740 194: ok 42741 194: ok 42742 194: ok 42743 194: ok 42744 194: ok 42745 194: ok 42746 194: ok 42747 194: ok 42748 194: ok 42749 194: ok 42750 194: ok 42751 194: ok 42752 194: ok 42753 194: ok 42754 194: ok 42755 194: ok 42756 194: ok 42757 194: ok 42758 194: ok 42759 194: ok 42760 194: ok 42761 194: ok 42762 194: ok 42763 194: ok 42764 194: ok 42765 194: ok 42766 194: ok 42767 194: ok 42768 194: ok 42769 194: ok 42770 194: ok 42771 194: ok 42772 194: ok 42773 194: ok 42774 194: ok 42775 194: ok 42776 194: ok 42777 194: ok 42778 194: ok 42779 194: ok 42780 194: ok 42781 194: ok 42782 194: ok 42783 194: ok 42784 194: ok 42785 194: ok 42786 194: ok 42787 194: ok 42788 194: ok 42789 194: ok 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ok 44217 194: ok 44218 194: ok 44219 194: ok 44220 194: ok 44221 194: ok 44222 194: ok 44223 194: ok 44224 194: ok 44225 194: ok 44226 194: ok 44227 194: ok 44228 194: ok 44229 194: ok 44230 194: ok 44231 194: ok 44232 194: ok 44233 194: ok 44234 194: ok 44235 194: ok 44236 194: ok 44237 194: ok 44238 194: ok 44239 194: ok 44240 194: ok 44241 194: ok 44242 194: ok 44243 194: ok 44244 194: ok 44245 194: ok 44246 194: ok 44247 194: ok 44248 194: ok 44249 194: ok 44250 194: ok 44251 194: ok 44252 194: ok 44253 194: ok 44254 194: ok 44255 194: ok 44256 194: ok 44257 194: ok 44258 194: ok 44259 194: ok 44260 194: ok 44261 194: ok 44262 194: ok 44263 194: ok 44264 194: ok 44265 194: ok 44266 194: ok 44267 194: ok 44268 194: ok 44269 194: ok 44270 194: ok 44271 194: ok 44272 194: ok 44273 194: ok 44274 194: ok 44275 194: ok 44276 194: ok 44277 194: ok 44278 194: ok 44279 194: ok 44280 194: ok 44281 194: ok 44282 194: ok 44283 194: ok 44284 194: ok 44285 194: ok 44286 194: ok 44287 194: ok 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ok 44431 194: ok 44432 194: ok 44433 194: ok 44434 194: ok 44435 194: ok 44436 194: ok 44437 194: ok 44438 194: ok 44439 194: ok 44440 194: ok 44441 194: ok 44442 194: ok 44443 194: ok 44444 194: ok 44445 194: ok 44446 194: ok 44447 194: ok 44448 194: ok 44449 194: ok 44450 194: ok 44451 194: ok 44452 194: ok 44453 194: ok 44454 194: ok 44455 194: ok 44456 194: ok 44457 194: ok 44458 194: ok 44459 194: ok 44460 194: ok 44461 194: ok 44462 194: ok 44463 194: ok 44464 194: ok 44465 194: ok 44466 194: ok 44467 194: ok 44468 194: ok 44469 194: ok 44470 194: ok 44471 194: ok 44472 194: ok 44473 194: ok 44474 194: ok 44475 194: ok 44476 194: ok 44477 194: ok 44478 194: ok 44479 194: ok 44480 194: ok 44481 194: ok 44482 194: ok 44483 194: ok 44484 194: ok 44485 194: ok 44486 194: ok 44487 194: ok 44488 194: ok 44489 194: ok 44490 194: ok 44491 194: ok 44492 194: ok 44493 194: ok 44494 194: ok 44495 194: ok 44496 194: ok 44497 194: ok 44498 194: ok 44499 194: ok 44500 194: ok 44501 194: ok 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ok 45501 194: ok 45502 194: ok 45503 194: ok 45504 194: ok 45505 194: ok 45506 194: ok 45507 194: ok 45508 194: ok 45509 194: ok 45510 194: ok 45511 194: ok 45512 194: ok 45513 194: ok 45514 194: ok 45515 194: ok 45516 194: ok 45517 194: ok 45518 194: ok 45519 194: ok 45520 194: ok 45521 194: ok 45522 194: ok 45523 194: ok 45524 194: ok 45525 194: ok 45526 194: ok 45527 194: ok 45528 194: ok 45529 194: ok 45530 194: ok 45531 194: ok 45532 194: ok 45533 194: ok 45534 194: ok 45535 194: ok 45536 194: ok 45537 194: ok 45538 194: ok 45539 194: ok 45540 194: ok 45541 194: ok 45542 194: ok 45543 194: ok 45544 194: ok 45545 194: ok 45546 194: ok 45547 194: ok 45548 194: ok 45549 194: ok 45550 194: ok 45551 194: ok 45552 194: ok 45553 194: ok 45554 194: ok 45555 194: ok 45556 194: ok 45557 194: ok 45558 194: ok 45559 194: ok 45560 194: ok 45561 194: ok 45562 194: ok 45563 194: ok 45564 194: ok 45565 194: ok 45566 194: ok 45567 194: ok 45568 194: ok 45569 194: ok 45570 194: ok 45571 194: ok 45572 194: ok 45573 194: ok 45574 194: ok 45575 194: ok 45576 194: ok 45577 194: ok 45578 194: ok 45579 194: ok 45580 194: ok 45581 194: ok 45582 194: ok 45583 194: ok 45584 194: ok 45585 194: ok 45586 194: ok 45587 194: ok 45588 194: ok 45589 194: ok 45590 194: ok 45591 194: ok 45592 194: ok 45593 194: ok 45594 194: ok 45595 194: ok 45596 194: ok 45597 194: ok 45598 194: ok 45599 194: ok 45600 194: ok 45601 194: ok 45602 194: ok 45603 194: ok 45604 194: ok 45605 194: ok 45606 194: ok 45607 194: ok 45608 194: ok 45609 194: ok 45610 194: ok 45611 194: ok 45612 194: ok 45613 194: ok 45614 194: ok 45615 194: ok 45616 194: ok 45617 194: ok 45618 194: ok 45619 194: ok 45620 194: ok 45621 194: ok 45622 194: ok 45623 194: ok 45624 194: ok 45625 194: ok 45626 194: ok 45627 194: ok 45628 194: ok 45629 194: ok 45630 194: ok 45631 194: ok 45632 194: ok 45633 194: ok 45634 194: ok 45635 194: ok 45636 194: ok 45637 194: ok 45638 194: ok 45639 194: ok 45640 194: ok 45641 194: ok 45642 194: ok 45643 194: ok 45644 194: ok 45645 194: ok 45646 194: ok 45647 194: ok 45648 194: ok 45649 194: ok 45650 194: ok 45651 194: ok 45652 194: ok 45653 194: ok 45654 194: ok 45655 194: ok 45656 194: ok 45657 194: ok 45658 194: ok 45659 194: ok 45660 194: ok 45661 194: ok 45662 194: ok 45663 194: ok 45664 194: ok 45665 194: ok 45666 194: ok 45667 194: ok 45668 194: ok 45669 194: ok 45670 194: ok 45671 194: ok 45672 194: ok 45673 194: ok 45674 194: ok 45675 194: ok 45676 194: ok 45677 194: ok 45678 194: ok 45679 194: ok 45680 194: ok 45681 194: ok 45682 194: ok 45683 194: ok 45684 194: ok 45685 194: ok 45686 194: ok 45687 194: ok 45688 194: ok 45689 194: ok 45690 194: ok 45691 194: ok 45692 194: ok 45693 194: ok 45694 194: ok 45695 194: ok 45696 194: ok 45697 194: ok 45698 194: ok 45699 194: ok 45700 194: ok 45701 194: ok 45702 194: ok 45703 194: ok 45704 194: ok 45705 194: ok 45706 194: ok 45707 194: ok 45708 194: ok 45709 194: ok 45710 194: ok 45711 194: ok 45712 194: ok 45713 194: ok 45714 194: ok 45715 194: ok 45716 194: ok 45717 194: ok 45718 194: ok 45719 194: ok 45720 194: ok 45721 194: ok 45722 194: ok 45723 194: ok 45724 194: ok 45725 194: ok 45726 194: ok 45727 194: ok 45728 194: ok 45729 194: ok 45730 194: ok 45731 194: ok 45732 194: ok 45733 194: ok 45734 194: ok 45735 194: ok 45736 194: ok 45737 194: ok 45738 194: ok 45739 194: ok 45740 194: ok 45741 194: ok 45742 194: ok 45743 194: ok 45744 194: ok 45745 194: ok 45746 194: ok 45747 194: ok 45748 194: ok 45749 194: ok 45750 194: ok 45751 194: ok 45752 194: ok 45753 194: ok 45754 194: ok 45755 194: ok 45756 194: ok 45757 194: ok 45758 194: ok 45759 194: ok 45760 194: ok 45761 194: ok 45762 194: ok 45763 194: ok 45764 194: ok 45765 194: ok 45766 194: ok 45767 194: ok 45768 194: ok 45769 194: ok 45770 194: ok 45771 194: ok 45772 194: ok 45773 194: ok 45774 194: ok 45775 194: ok 45776 194: ok 45777 194: ok 45778 194: ok 45779 194: ok 45780 194: ok 45781 194: ok 45782 194: ok 45783 194: ok 45784 194: ok 45785 194: ok 45786 194: ok 45787 194: ok 45788 194: ok 45789 194: ok 45790 194: ok 45791 194: ok 45792 194: ok 45793 194: ok 45794 194: ok 45795 194: ok 45796 194: ok 45797 194: ok 45798 194: ok 45799 194: ok 45800 194: ok 45801 194: ok 45802 194: ok 45803 194: ok 45804 194: ok 45805 194: ok 45806 194: ok 45807 194: ok 45808 194: ok 45809 194: ok 45810 194: ok 45811 194: ok 45812 194: ok 45813 194: ok 45814 194: ok 45815 194: ok 45816 194: ok 45817 194: ok 45818 194: ok 45819 194: ok 45820 194: ok 45821 194: ok 45822 194: ok 45823 194: ok 45824 194: ok 45825 194: ok 45826 194: ok 45827 194: ok 45828 194: ok 45829 194: ok 45830 194: ok 45831 194: ok 45832 194: ok 45833 194: ok 45834 194: ok 45835 194: ok 45836 194: ok 45837 194: ok 45838 194: ok 45839 194: ok 45840 194: ok 45841 194: ok 45842 194: ok 45843 194: ok 45844 194: ok 45845 194: ok 45846 194: ok 45847 194: ok 45848 194: ok 45849 194: ok 45850 194: ok 45851 194: ok 45852 194: ok 45853 194: ok 45854 194: ok 45855 194: ok 45856 194: ok 45857 194: ok 45858 194: ok 45859 194: ok 45860 194: ok 45861 194: ok 45862 194: ok 45863 194: ok 45864 194: ok 45865 194: ok 45866 194: ok 45867 194: ok 45868 194: ok 45869 194: ok 45870 194: ok 45871 194: ok 45872 194: ok 45873 194: ok 45874 194: ok 45875 194: ok 45876 194: ok 45877 194: ok 45878 194: ok 45879 194: ok 45880 194: ok 45881 194: ok 45882 194: ok 45883 194: ok 45884 194: ok 45885 194: ok 45886 194: ok 45887 194: ok 45888 194: ok 45889 194: ok 45890 194: ok 45891 194: ok 45892 194: ok 45893 194: ok 45894 194: ok 45895 194: ok 45896 194: ok 45897 194: ok 45898 194: ok 45899 194: ok 45900 194: ok 45901 194: ok 45902 194: ok 45903 194: ok 45904 194: ok 45905 194: ok 45906 194: ok 45907 194: ok 45908 194: ok 45909 194: ok 45910 194: ok 45911 194: ok 45912 194: ok 45913 194: ok 45914 194: ok 45915 194: ok 45916 194: ok 45917 194: ok 45918 194: ok 45919 194: ok 45920 194: ok 45921 194: ok 45922 194: ok 45923 194: ok 45924 194: ok 45925 194: ok 45926 194: ok 45927 194: ok 45928 194: ok 45929 194: ok 45930 194: ok 45931 194: ok 45932 194: ok 45933 194: ok 45934 194: ok 45935 194: ok 45936 194: ok 45937 194: ok 45938 194: ok 45939 194: ok 45940 194: ok 45941 194: ok 45942 194: ok 45943 194: ok 45944 194: ok 45945 194: ok 45946 194: ok 45947 194: ok 45948 194: ok 45949 194: ok 45950 194: ok 45951 194: ok 45952 194: ok 45953 194: ok 45954 194: ok 45955 194: ok 45956 194: ok 45957 194: ok 45958 194: ok 45959 194: ok 45960 194: ok 45961 194: ok 45962 194: ok 45963 194: ok 45964 194: ok 45965 194: ok 45966 194: ok 45967 194: ok 45968 194: ok 45969 194: ok 45970 194: ok 45971 194: ok 45972 194: ok 45973 194: ok 45974 194: ok 45975 194: ok 45976 194: ok 45977 194: ok 45978 194: ok 45979 194: ok 45980 194: ok 45981 194: ok 45982 194: ok 45983 194: ok 45984 194: ok 45985 194: ok 45986 194: ok 45987 194: ok 45988 194: ok 45989 194: ok 45990 194: ok 45991 194: ok 45992 194: ok 45993 194: ok 45994 194: ok 45995 194: ok 45996 194: ok 45997 194: ok 45998 194: ok 45999 194: ok 46000 194: # math: passed testBasics_matrix3x3 194: 1..46000 194: # math: all tests are successful 185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) 185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) 185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) 185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) 185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) 185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) 185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) 185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) 185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) 185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) 185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) 185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) 185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) 185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) 185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) 185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) 185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) 185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) 185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) 185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) 185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) 185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) 185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) 185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) 185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) 185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) 185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) 185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) 185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) 185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) 185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) 185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) 185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) 185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) 185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) 185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) 185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) 185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) 185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) 185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) 185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) 185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) 185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) 185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) 185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) 185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) 185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) 185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) 185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) 185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) 185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) 185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) 185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) 185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) 185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) 185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) 185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) 185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) 185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) 185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) 185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) 185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) 185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) 185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) 185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) 185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) 185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) 185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) 185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) 185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) 185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) 185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) 185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) 185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) 185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) 185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) 185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 14 # gradients 185: ok 15 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) 185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) 185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) 185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) 185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) 185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) 185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) 185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) 185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) 185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) 185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) 185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) 185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) 185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) 185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) 185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) 185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) 185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) 185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) 185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) 185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) 185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) 185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) 185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) 185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) 185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) 185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) 185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) 185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) 185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) 185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) 185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) 185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) 185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) 185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) 185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) 185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) 185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) 185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) 185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) 185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) 185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) 185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) 185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) 185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) 185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) 185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) 185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) 185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) 185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) 185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) 185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) 185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) 185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) 185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) 185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) 185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) 185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) 185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) 185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) 185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) 185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) 185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) 185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) 185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) 185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) 185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) 185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) 185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) 185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) 185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) 185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) 185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) 185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) 185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) 185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) 185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) 185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) 185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) 185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) 185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) 185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) 185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) 185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) 185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) 185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) 185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) 185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) 185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) 185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) 185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) 185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) 185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) 185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) 185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) 185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) 185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) 185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) 185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) 185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) 185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) 173: ok 445 # number of heavy atoms match 173: ok 446 # number of heavy atoms match 173: ok 447 # number of heavy atoms match 173: ok 448 # number of heavy atoms match 173: ok 449 # number of heavy atoms match 173: ok 450 # number of heavy atoms match 173: ok 451 # number of heavy atoms match 173: ok 452 # number of heavy atoms match 173: ok 453 # number of heavy atoms match 173: ok 454 # number of heavy atoms match 173: ok 455 # number of heavy atoms match 173: ok 456 # number of heavy atoms match 173: ok 457 # number of heavy atoms match 173: ok 458 # number of heavy atoms match 173: ok 459 # number of heavy atoms match 173: ok 460 # number of heavy atoms match 173: ok 461 # number of heavy atoms match 173: ok 462 # number of heavy atoms match 173: ok 463 # number of heavy atoms match 173: ok 464 # number of heavy atoms match 173: ok 465 # number of heavy atoms match 173: ok 466 # number of heavy atoms match 173: ok 467 # number of heavy atoms match 173: ok 468 # number of heavy atoms match 173: ok 469 # number of heavy atoms match 173: ok 470 # number of heavy atoms match 173: ok 471 # number of heavy atoms match 173: ok 472 # number of heavy atoms match 173: ok 473 # number of heavy atoms match 173: ok 474 # number of heavy atoms match 173: ok 475 # number of heavy atoms match 173: ok 476 # number of heavy atoms match 173: ok 477 # number of heavy atoms match 173: ok 478 # number of heavy atoms match 173: ok 479 # number of heavy atoms match 173: ok 480 # number of heavy atoms match 173: ok 481 # number of heavy atoms match 173: ok 482 # number of heavy atoms match 173: ok 483 # number of heavy atoms match 173: ok 484 # number of heavy atoms match 173: ok 485 # number of heavy atoms match 173: ok 486 # number of heavy atoms match 173: ok 487 # number of heavy atoms match 173: ok 488 # number of heavy atoms match 173: ok 489 # number of heavy atoms match 173: ok 490 # number of heavy atoms match 173: ok 491 # number of heavy atoms match 173: ok 492 # number of heavy atoms match 173: ok 493 # number of heavy atoms match 173: ok 494 # number of heavy atoms match 173: ok 495 # number of heavy atoms match 173: ok 496 # number of heavy atoms match 173: ok 497 # number of heavy atoms match 173: ok 498 # number of heavy atoms match 173: ok 499 # number of heavy atoms match 173: ok 500 # number of heavy atoms match 173: ok 501 # number of heavy atoms match 173: ok 502 # number of heavy atoms match 173: ok 503 # number of heavy atoms match 173: ok 504 # number of heavy atoms match 173: ok 505 # number of heavy atoms match 173: ok 506 # number of heavy atoms match 173: ok 507 # number of heavy atoms match 173: ok 508 # number of heavy atoms match 173: ok 509 # number of heavy atoms match 173: ok 510 # number of heavy atoms match 173: ok 511 # number of heavy atoms match 173: ok 512 # number of heavy atoms match 173: ok 513 # number of heavy atoms match 173: ok 514 # number of heavy atoms match 173: ok 515 # number of heavy atoms match 173: ok 516 # number of heavy atoms match 173: ok 517 # number of heavy atoms match 173: ok 518 # number of heavy atoms match 173: ok 519 # number of heavy atoms match 173: ok 520 # number of heavy atoms match 173: ok 521 # number of heavy atoms match 173: ok 522 # number of heavy atoms match 173: ok 523 # number of heavy atoms match 173: ok 524 # number of heavy atoms match 173: ok 525 # number of heavy atoms match 173: ok 526 # number of heavy atoms match 173: ok 527 # number of heavy atoms match 173: ok 528 # number of heavy atoms match 173: ok 529 # number of heavy atoms match 173: ok 530 # number of heavy atoms match 173: ok 531 # number of heavy atoms match 173: ok 532 # number of heavy atoms match 173: ok 533 # number of heavy atoms match 173: ok 534 # number of heavy atoms match 173: ok 535 # number of heavy atoms match 173: ok 536 # number of heavy atoms match 173: ok 537 # number of heavy atoms match 173: ok 538 # number of heavy atoms match 173: ok 539 # number of heavy atoms match 173: ok 540 # number of heavy atoms match 173: ok 541 # number of heavy atoms match 173: ok 542 # number of heavy atoms match 173: ok 543 # number of heavy atoms match 173: ok 544 # number of heavy atoms match 173: ok 545 # number of heavy atoms match 173: ok 546 # number of heavy atoms match 173: ok 547 # number of heavy atoms match 173: ok 548 # number of heavy atoms match 173: ok 549 # number of heavy atoms match 173: ok 550 # number of heavy atoms match 173: ok 551 # number of heavy atoms match 173: ok 552 # number of heavy atoms match 173: ok 553 # number of heavy atoms match 173: ok 554 # number of heavy atoms match 173: ok 555 # number of heavy atoms match 173: ok 556 # number of heavy atoms match 173: ok 557 # number of heavy atoms match 173: ok 558 # number of heavy atoms match 173: ok 559 # number of heavy atoms match 173: ok 560 # number of heavy atoms match 173: ok 561 # number of heavy atoms match 173: ok 562 # number of heavy atoms match 173: ok 563 # number of heavy atoms match 173: ok 564 # number of heavy atoms match 173: ok 565 # number of heavy atoms match 173: ok 566 # number of heavy atoms match 173: ok 567 # number of heavy atoms match 173: ok 568 # number of heavy atoms match 173: ok 569 # number of heavy atoms match 173: ok 570 # number of heavy atoms match 173: ok 571 # number of heavy atoms match 173: ok 572 # number of heavy atoms match 173: ok 573 # number of heavy atoms match 173: ok 574 # number of heavy atoms match 173: ok 575 # number of heavy atoms match 173: ok 576 # number of heavy atoms match 173: ok 577 # number of heavy atoms match 173: ok 578 # number of heavy atoms match 173: ok 579 # number of heavy atoms match 173: ok 580 # number of heavy atoms match 173: ok 581 # number of heavy atoms match 173: ok 582 # number of heavy atoms match 173: ok 583 # number of heavy atoms match 173: ok 584 # number of heavy atoms match 173: ok 585 # number of heavy atoms match 173: ok 586 # number of heavy atoms match 173: ok 587 # number of heavy atoms match 173: ok 588 # number of heavy atoms match 173: ok 589 # number of heavy atoms match 173: ok 590 # number of heavy atoms match 173: ok 591 # number of heavy atoms match 173: ok 592 # number of heavy atoms match 173: ok 593 # number of heavy atoms match 173: ok 594 # number of heavy atoms match 173: ok 595 # number of heavy atoms match 173: ok 596 # number of heavy atoms match 173: ok 597 # number of heavy atoms match 173: ok 598 # number of heavy atoms match 173: ok 599 # number of heavy atoms match 173: ok 600 # number of heavy atoms match 173: ok 601 # number of heavy atoms match 173: ok 602 # number of heavy atoms match 173: ok 603 # number of heavy atoms match 173: ok 604 # number of heavy atoms match 173: ok 605 # number of heavy atoms match 173: ok 606 # number of heavy atoms match 173: ok 607 # number of heavy atoms match 173: ok 608 # number of heavy atoms match 173: ok 609 # number of heavy atoms match 173: ok 610 # number of heavy atoms match 173: ok 611 # number of heavy atoms match 173: ok 612 # number of heavy atoms match 173: ok 613 # number of heavy atoms match 173: ok 614 # number of heavy atoms match 173: ok 615 # number of heavy atoms match 173: ok 616 # number of heavy atoms match 173: ok 617 # number of heavy atoms match 173: ok 618 # number of heavy atoms match 173: ok 619 # number of heavy atoms match 173: ok 620 # number of heavy atoms match 173: ok 621 # number of heavy atoms match 173: ok 622 # number of heavy atoms match 173: ok 623 # number of heavy atoms match 173: ok 624 # number of heavy atoms match 173: ok 625 # number of heavy atoms match 173: ok 626 # number of heavy atoms match 173: ok 627 # number of heavy atoms match 173: ok 628 # number of heavy atoms match 173: ok 629 # number of heavy atoms match 173: ok 630 # number of heavy atoms match 173: ok 631 # number of heavy atoms match 173: ok 632 # number of heavy atoms match 173: ok 633 # number of heavy atoms match 173: ok 634 # number of heavy atoms match 173: ok 635 # number of heavy atoms match 173: ok 636 # number of heavy atoms match 173: ok 637 # number of heavy atoms match 173: ok 638 # number of heavy atoms match 173: ok 639 # number of heavy atoms match 173: ok 640 # number of heavy atoms match 173: ok 641 # number of heavy atoms match 173: ok 642 # number of heavy atoms match 173: ok 643 # number of heavy atoms match 173: ok 644 # number of heavy atoms match 173: ok 645 # number of heavy atoms match 173: ok 646 # number of heavy atoms match 173: ok 647 # number of heavy atoms match 173: ok 648 # number of heavy atoms match 173: ok 649 # number of heavy atoms match 173: ok 650 # number of heavy atoms match 173: ok 651 # number of heavy atoms match 173: ok 652 # number of heavy atoms match 173: ok 653 # number of heavy atoms match 173: ok 654 # number of heavy atoms match 173: ok 655 # number of heavy atoms match 173: ok 656 # number of heavy atoms match 173: ok 657 # number of heavy atoms match 173: ok 658 # number of heavy atoms match 173: ok 659 # number of heavy atoms match 173: ok 660 # number of heavy atoms match 173: ok 661 # number of heavy atoms match 173: ok 662 # number of heavy atoms match 173: ok 663 # number of heavy atoms match 173: ok 664 # number of heavy atoms match 173: ok 665 # number of heavy atoms match 173: ok 666 # number of heavy atoms match 173: ok 667 # number of heavy atoms match 173: ok 668 # number of heavy atoms match 173: ok 669 # number of heavy atoms match 173: ok 670 # number of heavy atoms match 173: ok 671 # number of heavy atoms match 173: ok 672 # number of heavy atoms match 173: ok 673 # number of heavy atoms match 173: ok 674 # number of heavy atoms match 173: ok 675 # number of heavy atoms match 173: ok 676 # number of heavy atoms match 173: ok 677 # number of heavy atoms match 173: ok 678 # number of heavy atoms match 173: ok 679 # number of heavy atoms match 173: ok 680 # number of heavy atoms match 173: ok 681 # number of heavy atoms match 173: ok 682 # number of heavy atoms match 173: ok 683 # number of heavy atoms match 173: ok 684 # number of heavy atoms match 173: ok 685 # number of heavy atoms match 173: ok 686 # number of heavy atoms match 173: ok 687 # number of heavy atoms match 173: ok 688 # number of heavy atoms match 173: ok 689 # number of heavy atoms match 173: ok 690 # number of heavy atoms match 173: ok 691 # number of heavy atoms match 173: ok 692 # number of heavy atoms match 173: ok 693 # number of heavy atoms match 173: ok 694 # number of heavy atoms match 173: ok 695 # number of heavy atoms match 173: ok 696 # number of heavy atoms match 173: ok 697 # number of heavy atoms match 173: ok 698 # number of heavy atoms match 173: ok 699 # number of heavy atoms match 173: ok 700 # number of heavy atoms match 173: ok 701 # number of heavy atoms match 173: ok 702 # number of heavy atoms match 173: ok 703 # number of heavy atoms match 173: ok 704 # number of heavy atoms match 173: ok 705 # number of heavy atoms match 173: ok 706 # number of heavy atoms match 173: ok 707 # number of heavy atoms match 173: ok 708 # number of heavy atoms match 173: ok 709 # number of heavy atoms match 173: ok 710 # number of heavy atoms match 173: ok 711 # number of heavy atoms match 173: ok 712 # number of heavy atoms match 173: ok 713 # number of heavy atoms match 173: ok 714 # number of heavy atoms match 173: ok 715 # number of heavy atoms match 173: ok 716 # number of heavy atoms match 173: ok 717 # number of heavy atoms match 173: ok 718 # number of heavy atoms match 173: ok 719 # number of heavy atoms match 173: ok 720 # number of heavy atoms match 173: ok 721 # number of heavy atoms match 173: ok 722 # number of heavy atoms match 173: ok 723 # number of heavy atoms match 173: ok 724 # number of heavy atoms match 173: ok 725 # number of heavy atoms match 173: ok 726 # number of heavy atoms match 173: ok 727 # number of heavy atoms match 173: ok 728 # number of heavy atoms match 173: ok 729 # number of heavy atoms match 173: ok 730 # number of heavy atoms match 173: ok 731 # number of heavy atoms match 173: ok 732 # number of heavy atoms match 173: ok 733 # number of heavy atoms match 173: ok 734 # number of heavy atoms match 173: ok 735 # number of heavy atoms match 173: ok 736 # number of heavy atoms match 173: ok 737 # number of heavy atoms match 173: ok 738 # number of heavy atoms match 173: ok 739 # number of heavy atoms match 173: ok 740 # number of heavy atoms match 173: ok 741 # number of heavy atoms match 173: ok 742 # number of heavy atoms match 173: ok 743 # number of heavy atoms match 173: ok 744 # number of heavy atoms match 173: ok 745 # number of heavy atoms match 173: ok 746 # number of heavy atoms match 173: ok 747 # number of heavy atoms match 173: ok 748 # number of heavy atoms match 173: ok 749 # number of heavy atoms match 173: ok 750 # number of heavy atoms match 173: ok 751 # number of heavy atoms match 173: ok 752 # number of heavy atoms match 173: ok 753 # number of heavy atoms match 173: ok 754 # number of heavy atoms match 173: ok 755 # number of heavy atoms match 173: ok 756 # number of heavy atoms match 173: ok 757 # number of heavy atoms match 173: ok 758 # number of heavy atoms match 173: ok 759 # number of heavy atoms match 173: ok 760 # number of heavy atoms match 173: ok 761 # number of heavy atoms match 173: ok 762 # number of heavy atoms match 173: ok 763 # number of heavy atoms match 173: ok 764 # number of heavy atoms match 173: ok 765 # number of heavy atoms match 173: ok 766 # number of heavy atoms match 173: ok 767 # number of heavy atoms match 173: ok 768 # number of heavy atoms match 173: ok 769 # number of heavy atoms match 173: ok 770 # number of heavy atoms match 173: ok 771 # number of heavy atoms match 173: ok 772 # number of heavy atoms match 173: ok 773 # number of heavy atoms match 173: ok 774 # number of heavy atoms match 173: ok 775 # number of heavy atoms match 173: ok 776 # number of heavy atoms match 173: ok 777 # number of heavy atoms match 173: ok 778 # number of heavy atoms match 173: ok 779 # number of heavy atoms match 173: ok 780 # number of heavy atoms match 173: ok 781 # number of heavy atoms match 173: ok 782 # number of heavy atoms match 173: ok 783 # number of heavy atoms match 173: ok 784 # number of heavy atoms match 173: ok 785 # number of heavy atoms match 173: ok 786 # number of heavy atoms match 173: ok 787 # number of heavy atoms match 173: ok 788 # number of heavy atoms match 173: ok 789 # number of heavy atoms match 173: ok 790 # number of heavy atoms match 173: ok 791 # number of heavy atoms match 173: ok 792 # number of heavy atoms match 173: ok 793 # number of heavy atoms match 173: ok 794 # number of heavy atoms match 173: ok 795 # number of heavy atoms match 173: ok 796 # number of heavy atoms match 173: ok 797 # number of heavy atoms match 173: ok 798 # number of heavy atoms match 173: ok 799 # number of heavy atoms match 173: ok 800 # number of heavy atoms match 173: ok 801 # number of heavy atoms match 173: ok 802 # number of heavy atoms match 173: ok 803 # number of heavy atoms match 173: ok 804 # number of heavy atoms match 173: ok 805 # number of heavy atoms match 173: ok 806 # number of heavy atoms match 173: ok 807 # number of heavy atoms match 173: ok 808 # number of heavy atoms match 173: ok 809 # number of heavy atoms match 173: ok 810 # number of heavy atoms match 173: ok 811 # number of heavy atoms match 173: ok 812 # number of heavy atoms match 173: ok 813 # number of heavy atoms match 173: ok 814 # number of heavy atoms match 173: ok 815 # number of heavy atoms match 173: ok 816 # number of heavy atoms match 173: ok 817 # number of heavy atoms match 173: ok 818 # number of heavy atoms match 173: ok 819 # number of heavy atoms match 173: ok 820 # number of heavy atoms match 173: ok 821 # number of heavy atoms match 173: ok 822 # number of heavy atoms match 173: ok 823 # number of heavy atoms match 173: ok 824 # number of heavy atoms match 173: ok 825 # number of heavy atoms match 173: ok 826 # number of heavy atoms match 173: ok 827 # number of heavy atoms match 173: ok 828 # number of heavy atoms match 173: ok 829 # number of heavy atoms match 173: ok 830 # number of heavy atoms match 173: ok 831 # number of heavy atoms match 173: ok 832 # number of heavy atoms match 173: ok 833 # number of heavy atoms match 173: ok 834 # number of heavy atoms match 173: ok 835 # number of heavy atoms match 173: ok 836 # number of heavy atoms match 173: ok 837 # number of heavy atoms match 173: ok 838 # number of heavy atoms match 173: ok 839 # number of heavy atoms match 173: ok 840 # number of heavy atoms match 173: ok 841 # number of heavy atoms match 173: ok 842 # number of heavy atoms match 173: ok 843 # number of heavy atoms match 173: ok 844 # number of heavy atoms match 173: ok 845 # number of heavy atoms match 173: ok 846 # number of heavy atoms match 173: ok 847 # number of heavy atoms match 173: ok 848 # number of heavy atoms match 173: ok 849 # number of heavy atoms match 173: ok 850 # number of heavy atoms match 173: ok 851 # number of heavy atoms match 173: ok 852 # number of heavy atoms match 173: ok 853 # number of heavy atoms match 173: ok 854 # number of heavy atoms match 173: ok 855 # number of heavy atoms match 173: ok 856 # number of heavy atoms match 173: ok 857 # number of heavy atoms match 173: ok 858 # number of heavy atoms match 173: ok 859 # number of heavy atoms match 173: ok 860 # number of heavy atoms match 173: ok 861 # number of heavy atoms match 173: ok 862 # number of heavy atoms match 173: ok 863 # number of heavy atoms match 173: ok 864 # number of heavy atoms match 173: ok 865 # number of heavy atoms match 173: ok 866 # number of heavy atoms match 173: ok 867 # number of heavy atoms match 173: ok 868 # number of heavy atoms match 173: ok 869 # number of heavy atoms match 173: ok 870 # number of heavy atoms match 173: ok 871 # number of heavy atoms match 173: ok 872 # number of heavy atoms match 173: ok 873 # number of heavy atoms match 173: ok 874 # number of heavy atoms match 173: ok 875 # number of heavy atoms match 173: ok 876 # number of heavy atoms match 173: ok 877 # number of heavy atoms match 173: ok 878 # number of heavy atoms match 173: ok 879 # number of heavy atoms match 173: ok 880 # number of heavy atoms match 173: ok 881 # number of heavy atoms match 173: ok 882 # number of heavy atoms match 173: ok 883 # number of heavy atoms match 173: ok 884 # number of heavy atoms match 173: ok 885 # number of heavy atoms match 173: ok 886 # number of heavy atoms match 173: ok 887 # number of heavy atoms match 173: ok 888 # number of heavy atoms match 173: ok 889 # number of heavy atoms match 173: ok 890 # number of heavy atoms match 173: ok 891 # number of heavy atoms match 173: ok 892 # number of heavy atoms match 173: ok 893 # number of heavy atoms match 173: ok 894 # number of heavy atoms match 173: ok 895 # number of heavy atoms match 173: ok 896 # number of heavy atoms match 173: ok 897 # number of heavy atoms match 173: ok 898 # number of heavy atoms match 173: ok 899 # number of heavy atoms match 173: ok 900 # number of heavy atoms match 173: ok 901 # number of heavy atoms match 173: ok 902 # number of heavy atoms match 173: ok 903 # number of heavy atoms match 173: ok 904 # number of heavy atoms match 173: ok 905 # number of heavy atoms match 173: ok 906 # number of heavy atoms match 173: ok 907 # number of heavy atoms match 173: ok 908 # number of heavy atoms match 173: ok 909 # number of heavy atoms match 173: ok 910 # number of heavy atoms match 173: ok 911 # number of heavy atoms match 173: ok 912 # number of heavy atoms match 173: ok 913 # number of heavy atoms match 173: ok 914 # number of heavy atoms match 173: ok 915 # number of heavy atoms match 173: ok 916 # number of heavy atoms match 173: ok 917 # number of heavy atoms match 173: ok 918 # number of heavy atoms match 173: ok 919 # number of heavy atoms match 173: ok 920 # number of heavy atoms match 173: ok 921 # number of heavy atoms match 173: ok 922 # number of heavy atoms match 173: ok 923 # number of heavy atoms match 173: ok 924 # number of heavy atoms match 173: ok 925 # number of heavy atoms match 173: ok 926 # number of heavy atoms match 173: ok 927 # number of heavy atoms match 173: ok 928 # number of heavy atoms match 173: ok 929 # number of heavy atoms match 173: ok 930 # number of heavy atoms match 173: ok 931 # number of heavy atoms match 173: ok 932 # number of heavy atoms match 173: ok 933 # number of heavy atoms match 173: ok 934 # number of heavy atoms match 173: ok 935 # number of heavy atoms match 173: ok 936 # number of heavy atoms match 173: ok 937 # number of heavy atoms match 173: ok 938 # number of heavy atoms match 173: ok 939 # number of heavy atoms match 173: ok 940 # number of heavy atoms match 173: ok 941 # number of heavy atoms match 173: ok 942 # number of heavy atoms match 173: ok 943 # number of heavy atoms match 173: ok 944 # number of heavy atoms match 173: ok 945 # number of heavy atoms match 173: ok 946 # number of heavy atoms match 173: ok 947 # number of heavy atoms match 173: ok 948 # number of heavy atoms match 173: ok 949 # number of heavy atoms match 173: ok 950 # number of heavy atoms match 173: ok 951 # number of heavy atoms match 173: ok 952 # number of heavy atoms match 173: ok 953 # number of heavy atoms match 173: ok 954 # number of heavy atoms match 173: ok 955 # number of heavy atoms match 173: ok 956 # number of heavy atoms match 173: ok 957 # number of heavy atoms match 173: ok 958 # number of heavy atoms match 173: ok 959 # number of heavy atoms match 173: ok 960 # number of heavy atoms match 173: ok 961 # number of heavy atoms match 173: ok 962 # number of heavy atoms match 173: ok 963 # number of heavy atoms match 173: ok 964 # number of heavy atoms match 173: ok 965 # number of heavy atoms match 173: ok 966 # number of heavy atoms match 173: ok 967 # number of heavy atoms match 173: ok 968 # number of heavy atoms match 173: ok 969 # number of heavy atoms match 173: ok 970 # number of heavy atoms match 173: ok 971 # number of heavy atoms match 173: ok 972 # number of heavy atoms match 173: ok 973 # number of heavy atoms match 173: ok 974 # number of heavy atoms match 173: ok 975 # number of heavy atoms match 173: ok 976 # number of heavy atoms match 173: ok 977 # number of heavy atoms match 173: ok 978 # number of heavy atoms match 173: ok 979 # number of heavy atoms match 173: ok 980 # number of heavy atoms match 173: ok 981 # number of heavy atoms match 173: ok 982 # number of heavy atoms match 173: ok 983 # number of heavy atoms match 173: ok 984 # number of heavy atoms match 173: ok 985 # number of heavy atoms match 173: ok 986 # number of heavy atoms match 173: ok 987 # number of heavy atoms match 173: ok 988 # number of heavy atoms match 173: ok 989 # number of heavy atoms match 173: ok 990 # number of heavy atoms match 173: ok 991 # number of heavy atoms match 173: ok 992 # number of heavy atoms match 173: ok 993 # number of heavy atoms match 173: ok 994 # number of heavy atoms match 173: ok 995 # number of heavy atoms match 173: ok 996 # number of heavy atoms match 173: ok 997 # number of heavy atoms match 173: ok 998 # number of heavy atoms match 193: # Unit tests for OBLogP and OBPSA 193: 1..7 193: ok 1 193: ok 2 # 1.4008 193: ok 3 # 29.46 193: ok 4 # 2.5815 193: ok 5 # 0 193: ok 6 # 2.0264 193: ok 7 # 29.1 182: ok 1 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : cudpas.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 174: ok 1 # dipole 174: ok 2 # charge 174: ok 3 # charge 174: ok 4 # charge 174: ok 5 # charge 174: ok 6 # charge 174: ok 7 # charge 174: ok 8 # charge 174: ok 9 # charge 174: ok 10 # charge 174: ok 11 # charge 174: ok 12 # charge 174: ok 13 # charge 174: ok 14 # charge 174: ok 15 # charge 174: ok 16 # charge 174: ok 17 # charge 174: ok 18 # charge 174: ok 19 # charge 174: ok 20 # charge 174: ok 21 # charge 174: ok 22 # charge 174: ok 23 # charge 174: ok 24 # charge 174: ok 25 # charge 174: ok 26 # charge 174: ok 27 # charge 174: ok 28 # charge 174: ok 29 # charge 174: ok 30 # charge 174: ok 31 # charge 174: ok 32 # charge 174: ok 33 # charge 174: ok 34 # charge 174: ok 35 # charge 174: ok 36 # charge 174: ok 37 # charge 174: ok 38 # charge 174: ok 39 # charge 174: ok 40 # charge 174: ok 41 # dipole 174: ok 42 # charge 174: ok 43 # charge 174: ok 44 # charge 174: ok 45 # charge 174: ok 46 # charge 174: ok 47 # charge 174: ok 48 # charge 174: ok 49 # dipole 174: ok 50 # charge 174: ok 51 # charge 174: ok 52 # charge 174: ok 53 # charge 174: ok 54 # charge 174: ok 55 # charge 174: ok 56 # charge 174: ok 57 # charge 174: ok 58 # charge 174: ok 59 # dipole 174: ok 60 # charge 174: ok 61 # charge 174: ok 62 # charge 174: ok 63 # charge 174: ok 64 # charge 174: ok 65 # charge 174: ok 66 # charge 174: ok 67 # charge 174: ok 68 # dipole 174: ok 69 # charge 174: ok 70 # charge 174: ok 71 # charge 174: ok 72 # charge 174: ok 73 # charge 174: ok 74 # charge 174: ok 75 # charge 174: ok 76 # charge 174: ok 77 # charge 174: ok 78 # charge 174: ok 79 # charge 174: ok 80 # charge 174: ok 81 # charge 174: ok 82 # dipole 174: ok 83 # charge 174: ok 84 # charge 174: ok 85 # charge 174: ok 86 # charge 174: ok 87 # charge 174: ok 88 # charge 174: ok 89 # charge 174: ok 90 # charge 174: ok 91 # charge 174: ok 92 # charge 174: ok 93 # charge 174: ok 94 # charge 174: ok 95 # charge 174: ok 96 # dipole 174: ok 97 # charge 174: ok 98 # charge 174: ok 99 # charge 174: ok 100 # charge 174: ok 101 # charge 174: ok 102 # charge 174: ok 103 # charge 174: ok 104 # charge 174: ok 105 # charge 174: ok 106 # charge 174: ok 107 # charge 174: ok 108 # charge 174: ok 109 # charge 174: ok 110 # charge 174: ok 111 # charge 174: ok 112 # charge 174: ok 113 # charge 174: ok 114 # charge 174: ok 115 # charge 174: ok 116 # charge 174: ok 117 # charge 174: ok 118 # charge 174: ok 119 # charge 174: ok 120 # charge 174: ok 121 # charge 174: ok 122 # charge 174: ok 123 # charge 174: ok 124 # charge 174: ok 125 # charge 174: ok 126 # charge 174: ok 127 # charge 174: ok 128 # charge 174: ok 129 # charge 174: ok 130 # charge 174: ok 131 # charge 174: ok 132 # charge 174: ok 133 # charge 174: ok 134 # charge 174: ok 135 # charge 174: ok 136 # charge 174: ok 137 # charge 174: ok 138 # charge 174: ok 139 # charge 174: ok 140 # charge 174: ok 141 # charge 174: ok 142 # charge 174: ok 143 # charge 174: ok 144 # charge 174: ok 145 # charge 174: ok 146 # charge 174: ok 147 # charge 174: ok 148 # charge 174: ok 149 # charge 174: ok 150 # charge 174: ok 151 # charge 174: ok 152 # charge 174: ok 153 # charge 174: ok 154 # charge 174: ok 155 # charge 174: ok 156 # charge 174: ok 157 # charge 174: ok 158 # charge 174: ok 159 # charge 174: ok 160 # charge 174: ok 161 # charge 174: ok 162 # dipole 174: ok 163 # charge 174: ok 164 # charge 174: ok 165 # charge 174: ok 166 # charge 174: ok 167 # charge 174: ok 168 # charge 174: ok 169 # charge 174: ok 170 # charge 174: ok 171 # charge 174: ok 172 # charge 174: ok 173 # charge 174: ok 174 # charge 174: ok 175 # charge 174: ok 176 # charge 174: ok 177 # charge 174: ok 178 # charge 174: ok 179 # charge 174: ok 180 # charge 174: ok 181 # charge 174: ok 182 # charge 174: ok 183 # charge 174: ok 184 # charge 174: ok 185 # charge 174: ok 186 # charge 174: ok 187 # dipole 174: ok 188 # charge 174: ok 189 # charge 174: ok 190 # charge 174: ok 191 # charge 174: ok 192 # charge 174: ok 193 # charge 174: ok 194 # charge 174: ok 195 # charge 174: ok 196 # charge 174: ok 197 # charge 174: ok 198 # charge 174: ok 199 # charge 174: ok 200 # charge 174: ok 201 # charge 174: ok 202 # charge 174: ok 203 # charge 174: ok 204 # charge 174: ok 205 # charge 174: ok 206 # charge 174: ok 207 # charge 174: ok 208 # charge 174: ok 209 # charge 174: ok 210 # charge 174: ok 211 # charge 174: ok 212 # charge 174: ok 213 # charge 174: ok 214 # charge 174: ok 215 # charge 174: ok 216 # charge 174: ok 217 # charge 174: ok 218 # charge 174: ok 219 # charge 174: ok 220 # charge 174: ok 221 # charge 174: ok 222 # charge 174: ok 223 # charge 174: ok 224 # charge 174: ok 225 # charge 174: ok 226 # charge 174: ok 227 # charge 174: ok 228 # charge 174: ok 229 # charge 174: ok 230 # charge 174: ok 231 # charge 174: ok 232 # charge 174: ok 233 # charge 174: ok 234 # charge 174: ok 235 # charge 174: ok 236 # charge 174: ok 237 # charge 174: ok 238 # charge 174: ok 239 # charge 174: ok 240 # charge 174: ok 241 # charge 174: ok 242 # charge 174: ok 243 # charge 174: ok 244 # charge 174: ok 245 # charge 174: ok 246 # charge 174: ok 247 # charge 174: ok 248 # dipole 174: ok 249 # charge 174: ok 250 # charge 174: ok 251 # charge 174: ok 252 # charge 174: ok 253 # charge 174: ok 254 # charge 174: ok 255 # charge 174: ok 256 # charge 174: ok 257 # charge 174: ok 258 # charge 174: ok 259 # charge 174: ok 260 # charge 174: ok 261 # charge 174: ok 262 # charge 174: ok 263 # charge 174: ok 264 # charge 174: ok 265 # charge 174: ok 266 # charge 174: ok 267 # charge 174: ok 268 # charge 174: ok 269 # charge 174: ok 270 # charge 174: ok 271 # charge 174: ok 272 # charge 174: ok 273 # dipole 174: ok 274 # charge 174: ok 275 # charge 174: ok 276 # charge 174: ok 277 # charge 174: ok 278 # charge 174: ok 279 # charge 174: ok 280 # charge 174: ok 281 # charge 174: ok 282 # charge 174: ok 283 # charge 174: ok 284 # charge 174: ok 285 # charge 174: ok 286 # charge 174: ok 287 # charge 174: ok 288 # charge 174: ok 289 # charge 174: ok 290 # charge 174: ok 291 # charge 174: ok 292 # charge 174: ok 293 # charge 174: ok 294 # charge 174: ok 295 # charge 174: ok 296 # charge 174: ok 297 # charge 174: ok 298 # charge 174: ok 299 # charge 174: ok 300 # charge 174: ok 301 # charge 174: ok 302 # charge 174: ok 303 # charge 174: ok 304 # charge 174: ok 305 # charge 174: ok 306 # charge 174: ok 307 # charge 174: ok 308 # charge 174: ok 309 # charge 174: ok 310 # charge 174: ok 311 # charge 174: ok 312 # charge 174: ok 313 # charge 174: ok 314 # charge 174: ok 315 # charge 174: ok 316 # charge 174: ok 317 # charge 174: ok 318 # charge 174: ok 319 # charge 174: ok 320 # charge 174: ok 321 # charge 174: ok 322 # charge 174: ok 323 # charge 174: ok 324 # charge 174: ok 325 # charge 174: ok 326 # charge 174: ok 327 # charge 174: ok 328 # charge 174: ok 329 # charge 174: ok 330 # charge 174: ok 331 # charge 174: ok 332 # charge 174: ok 333 # charge 174: ok 334 # charge 174: ok 335 # charge 174: ok 336 # charge 174: ok 337 # charge 174: ok 338 # charge 174: ok 339 # charge 174: ok 340 # charge 174: ok 341 # charge 174: ok 342 # charge 174: ok 343 # charge 174: ok 344 # charge 174: ok 345 # charge 174: ok 346 # charge 174: ok 347 # charge 174: ok 348 # dipole 174: ok 349 # charge 174: ok 350 # charge 174: ok 351 # charge 174: ok 352 # charge 174: ok 353 # charge 174: ok 354 # charge 174: ok 355 # charge 174: ok 356 # charge 174: ok 357 # charge 174: ok 358 # charge 174: ok 359 # charge 174: ok 360 # charge 174: ok 361 # charge 174: ok 362 # charge 174: ok 363 # charge 174: ok 364 # charge 174: ok 365 # charge 174: ok 366 # charge 174: ok 367 # charge 174: ok 368 # charge 174: ok 369 # charge 174: ok 370 # charge 174: ok 371 # charge 174: ok 372 # charge 174: ok 373 # charge 174: ok 374 # charge 174: ok 375 # charge 174: ok 376 # charge 174: ok 377 # charge 174: ok 378 # charge 174: ok 379 # charge 174: ok 380 # charge 174: ok 381 # charge 174: ok 382 # charge 174: ok 383 # charge 174: ok 384 # charge 174: ok 385 # charge 174: ok 386 # charge 174: ok 387 # charge 174: ok 388 # charge 174: ok 389 # charge 174: ok 390 # charge 174: ok 391 # dipole 174: ok 392 # charge 174: ok 393 # charge 174: ok 394 # charge 174: ok 395 # charge 174: ok 396 # charge 174: ok 397 # charge 174: ok 398 # charge 174: ok 399 # charge 174: ok 400 # charge 174: ok 401 # charge 174: ok 402 # charge 174: ok 403 # charge 174: ok 404 # charge 174: ok 405 # charge 174: ok 406 # charge 174: ok 407 # charge 174: ok 408 # charge 174: ok 409 # charge 174: ok 410 # charge 174: ok 411 # charge 174: ok 412 # charge 174: ok 413 # charge 174: ok 414 # charge 174: ok 415 # charge 174: ok 416 # charge 174: ok 417 # charge 174: ok 418 # charge 174: ok 419 # charge 174: ok 420 # charge 174: ok 421 # charge 174: ok 422 # charge 174: ok 423 # charge 174: ok 424 # charge 174: ok 425 # charge 174: ok 426 # charge 174: ok 427 # charge 174: ok 428 # charge 174: ok 429 # dipole 174: ok 430 # charge 174: ok 431 # charge 174: ok 432 # charge 174: ok 433 # charge 174: ok 434 # charge 174: ok 435 # charge 174: ok 436 # charge 174: ok 437 # charge 174: ok 438 # charge 174: ok 439 # charge 174: ok 440 # charge 174: ok 441 # charge 174: ok 442 # charge 174: ok 443 # charge 174: ok 444 # charge 174: ok 445 # charge 174: ok 446 # charge 174: ok 447 # charge 174: ok 448 # charge 174: ok 449 # charge 174: ok 450 # charge 174: ok 451 # charge 174: ok 452 # charge 174: ok 453 # charge 174: ok 454 # charge 174: ok 455 # charge 174: ok 456 # charge 174: ok 457 # charge 174: ok 458 # charge 174: ok 459 # charge 174: ok 460 # charge 174: ok 461 # charge 174: ok 462 # charge 174: ok 463 # charge 174: ok 464 # charge 174: ok 465 # charge 174: ok 466 # charge 174: ok 467 # charge 174: ok 468 # charge 174: ok 469 # dipole 174: ok 470 # charge 174: ok 471 # charge 174: ok 472 # charge 174: ok 473 # charge 174: ok 474 # charge 174: ok 475 # charge 174: ok 476 # charge 174: ok 477 # charge 174: ok 478 # charge 174: ok 479 # charge 174: ok 480 # charge 174: ok 481 # charge 174: ok 482 # charge 174: ok 483 # charge 174: ok 484 # charge 174: ok 485 # charge 174: ok 486 # charge 174: ok 487 # charge 174: ok 488 # charge 174: ok 489 # charge 174: ok 490 # charge 174: ok 491 # charge 174: ok 492 # charge 174: ok 493 # charge 174: ok 494 # charge 174: ok 495 # charge 174: ok 496 # charge 174: ok 497 # charge 174: ok 498 # charge 174: ok 499 # charge 174: ok 500 # charge 174: ok 501 # charge 174: ok 502 # charge 174: ok 503 # dipole 174: ok 504 # charge 174: ok 505 # charge 174: ok 506 # charge 174: ok 507 # charge 174: ok 508 # charge 174: ok 509 # charge 174: ok 510 # charge 174: ok 511 # charge 174: ok 512 # charge 174: ok 513 # charge 174: ok 514 # charge 174: ok 515 # charge 174: ok 516 # charge 174: ok 517 # charge 174: ok 518 # charge 174: ok 519 # charge 174: ok 520 # charge 174: ok 521 # charge 174: ok 522 # charge 174: ok 523 # charge 174: ok 524 # charge 174: ok 525 # charge 174: ok 526 # charge 174: ok 527 # charge 174: ok 528 # charge 174: ok 529 # charge 174: ok 530 # charge 174: ok 531 # charge 174: ok 532 # charge 174: ok 533 # charge 174: ok 534 # charge 174: ok 535 # dipole 174: ok 536 # charge 174: ok 537 # charge 174: ok 538 # charge 174: ok 539 # charge 174: ok 540 # charge 174: ok 541 # charge 174: ok 542 # charge 174: ok 543 # charge 174: ok 544 # charge 174: ok 545 # charge 174: ok 546 # charge 174: ok 547 # charge 174: ok 548 # charge 174: ok 549 # charge 174: ok 550 # charge 174: ok 551 # charge 174: ok 552 # charge 174: ok 553 # charge 174: ok 554 # charge 174: ok 555 # charge 174: ok 556 # charge 174: ok 557 # charge 174: ok 558 # charge 174: ok 559 # charge 174: ok 560 # charge 174: ok 561 # charge 174: ok 562 # charge 174: ok 563 # dipole 174: ok 564 # charge 174: ok 565 # charge 174: ok 566 # charge 174: ok 567 # charge 174: ok 568 # charge 174: ok 569 # charge 174: ok 570 # charge 174: ok 571 # charge 174: ok 572 # charge 174: ok 573 # charge 174: ok 574 # charge 174: ok 575 # charge 174: ok 576 # charge 174: ok 577 # charge 174: ok 578 # charge 174: ok 579 # charge 174: ok 580 # charge 174: ok 581 # charge 174: ok 582 # charge 174: ok 583 # charge 174: ok 584 # charge 174: ok 585 # charge 174: ok 586 # charge 174: ok 587 # charge 174: ok 588 # charge 174: ok 589 # charge 174: ok 590 # charge 174: ok 591 # charge 174: ok 592 # charge 174: ok 593 # charge 174: ok 594 # charge 174: ok 595 # charge 174: ok 596 # charge 174: ok 597 # charge 174: ok 598 # charge 174: ok 599 # charge 174: ok 600 # charge 174: ok 601 # charge 174: ok 602 # charge 174: ok 603 # charge 174: ok 604 # charge 174: ok 605 # charge 174: ok 606 # charge 174: ok 607 # charge 174: ok 608 # charge 174: ok 609 # charge 174: ok 610 # charge 174: ok 611 # charge 174: ok 612 # charge 174: ok 613 # charge 174: ok 614 # charge 174: ok 615 # charge 174: ok 616 # charge 174: ok 617 # charge 174: ok 618 # charge 174: ok 619 # charge 174: ok 620 # charge 174: ok 621 # charge 174: ok 622 # charge 174: ok 623 # charge 174: ok 624 # charge 174: ok 625 # charge 174: ok 626 # charge 174: 1..626 177: ok 1 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) 177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) 177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) 177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) 177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) 177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) 177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) 177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) 177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) 177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) 177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) 177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) 177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) 177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) 177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) 177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) 177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) 177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) 177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) 177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) 177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) 177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) 177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) 177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) 177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) 177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) 177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) 177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) 177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) 177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) 177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) 177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) 177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) 177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) 177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) 177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) 177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) 177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) 177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) 177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) 177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) 177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) 177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) 177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) 177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) 177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) 177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) 177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) 177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) 177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) 177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) 177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) 177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) 177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) 177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) 177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) 177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) 177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) 177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) 177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) 177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) 177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) 177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) 177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) 177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) 177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) 177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) 177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) 177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) 177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) 177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) 177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) 177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) 177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) 177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) 177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) 177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) 177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) 177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) 177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) 177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) 177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) 177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) 177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) 177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) 177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) 177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) 177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) 177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) 177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) 177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) 177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) 177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) 177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) 177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) 177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) 177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) 177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) 177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) 177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) 177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) 177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) 177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) 177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) 177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) 177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) 177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) 177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) 177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) 177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) 177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) 177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) 177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) 177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) 177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) 177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) 177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) 177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) 177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) 177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) 177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) 177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) 177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) 177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) 177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) 177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) 177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) 177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) 177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) 177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) 177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) 177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) 177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) 177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) 177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) 177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) 177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) 177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) 177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) 177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) 177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) 177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) 177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) 177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) 177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) 177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) 177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) 177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) 177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) 177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) 177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) 177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) 177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) 177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) 177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) 177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) 177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) 177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) 177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) 177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) 177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) 177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) 177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) 177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) 177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) 177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) 177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) 177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) 177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) 177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) 177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) 177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) 177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) 177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) 177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) 177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) 177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) 177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) 177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) 177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) 177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) 177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) 177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) 177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) 177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) 177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) 177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) 177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) 177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) 177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) 177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) 177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) 177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) 177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) 177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) 177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 2 # gradients 177: ok 3 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45) 177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10) 177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03) 177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00) 177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00) 177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05) 177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03) 177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16) 177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14) 177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02) 177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01) 177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00) 177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00) 177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01) 177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00) 177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01) 177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00) 177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00) 177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04) 177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00) 177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01) 177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00) 177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00) 177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06) 177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01) 177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37) 177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00) 177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00) 177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02) 177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01) 177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00) 177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00) 177: ok 4 # gradients 177: ok 5 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12) 177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45) 177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05) 177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00) 177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00) 177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10) 177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37) 177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02) 177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04) 177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04) 177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02) 177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00) 177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00) 177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05) 177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04) 177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04) 177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00) 177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00) 177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08) 177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46) 177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00) 177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00) 177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00) 177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04) 177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00) 177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03) 177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00) 177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00) 177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04) 177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00) 177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04) 177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00) 177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00) 177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33) 177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39) 177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04) 177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00) 177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00) 177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15) 177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18) 177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07) 177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00) 177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00) 177: ok 6 # gradients 177: ok 7 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10) 177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15) 177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12) 177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00) 177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00) 177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01) 177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02) 177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03) 177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04) 177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04) 177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04) 177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00) 177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00) 177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07) 177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18) 177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14) 177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00) 177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00) 177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16) 177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73) 177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00) 177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00) 177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00) 177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55) 177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06) 177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02) 177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00) 177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00) 177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03) 177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03) 177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01) 177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00) 177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00) 177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17) 177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26) 177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00) 177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00) 177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00) 177: ok 8 # gradients 177: ok 9 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01) 177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01) 177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03) 177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26) 177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02) 177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09) 177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00) 177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00) 177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26) 177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19) 177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09) 177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00) 177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00) 177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28) 177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08) 177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07) 177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00) 177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00) 177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05) 177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00) 177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00) 177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01) 177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01) 177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05) 177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00) 177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00) 177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01) 177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01) 177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05) 177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00) 177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00) 177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15) 177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00) 177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01) 177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00) 177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00) 177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01) 177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01) 177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05) 177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00) 177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00) 177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01) 177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01) 177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05) 177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00) 177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00) 177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08) 177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00) 177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11) 177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00) 177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00) 177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01) 177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01) 177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05) 177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00) 177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00) 177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07) 177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00) 177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09) 177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00) 177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00) 177: ok 10 # gradients 177: ok 11 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00) 177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00) 177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00) 177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05) 177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02) 177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01) 177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00) 177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00) 177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05) 177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16) 177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01) 177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00) 177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00) 177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00) 177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06) 177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00) 177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02) 177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00) 177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00) 177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00) 177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01) 177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01) 177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02) 177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00) 177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00) 177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01) 177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01) 177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02) 177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00) 177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00) 177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09) 177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00) 177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00) 177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01) 177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01) 177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02) 177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00) 177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00) 177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01) 177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01) 177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02) 177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00) 177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00) 177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02) 177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00) 177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02) 177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) 177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) 177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) 177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) 177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) 177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) 177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) 177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) 177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) 177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) 177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) 177: ok 12 # gradients 177: ok 13 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) 177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) 177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) 177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) 177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) 177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) 177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) 177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) 177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) 177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) 177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) 177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) 177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) 177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) 177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) 177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) 177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) 177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) 177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) 177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) 177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) 177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) 177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) 177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) 177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) 177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) 177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) 177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) 177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) 177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) 177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) 177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) 177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) 177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) 177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) 177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) 177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) 177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) 177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) 177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) 177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) 177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) 177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) 177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) 177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) 177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) 177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) 177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) 177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) 177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) 177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) 177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) 177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) 177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) 177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) 177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) 177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) 177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) 177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) 177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) 177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) 177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) 177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) 177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) 177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) 177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) 177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) 177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) 177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) 177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) 177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) 177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) 177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) 177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) 177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) 177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) 177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) 177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) 177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) 177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) 177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) 177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) 177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) 177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) 177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) 177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) 177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) 177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) 177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) 177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) 177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) 177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) 177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) 177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) 177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) 177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) 177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) 177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) 177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) 177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) 177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) 179: ok 1 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 192: # Testing iterators... 192: ok 1 192: ok 2 192: ok 3 192: ok 4 192: ok 5 192: ok 6 192: ok 7 192: ok 8 192: ok 9 192: ok 10 192: ok 11 192: ok 12 192: ok 13 192: ok 14 192: ok 15 192: ok 16 192: ok 17 192: ok 18 192: ok 19 192: ok 20 192: ok 21 192: ok 22 192: ok 23 192: ok 24 192: ok 25 192: ok 26 192: ok 27 192: ok 28 192: ok 29 192: ok 30 192: ok 31 192: ok 32 192: ok 33 192: ok 34 192: ok 35 192: ok 36 192: ok 37 192: ok 38 192: ok 39 192: ok 40 192: ok 41 192: ok 42 192: ok 43 192: ok 44 192: ok 45 192: ok 46 192: ok 47 192: ok 48 192: ok 49 192: ok 50 192: ok 51 192: ok 52 192: ok 53 192: ok 54 192: ok 55 192: ok 56 192: ok 57 192: ok 58 192: ok 59 192: ok 60 192: ok 61 192: ok 62 192: ok 63 192: ok 64 192: ok 65 192: ok 66 192: ok 67 192: ok 68 192: ok 69 192: ok 70 192: ok 71 192: ok 72 192: ok 73 192: ok 74 192: ok 75 192: ok 76 192: ok 77 192: ok 78 192: ok 79 192: ok 80 192: ok 81 192: ok 82 192: ok 83 192: ok 84 192: ok 85 192: ok 86 192: ok 87 192: ok 88 192: ok 89 192: ok 90 192: ok 91 192: ok 92 192: ok 93 192: ok 94 192: ok 95 192: ok 96 192: ok 97 192: ok 98 192: ok 99 192: ok 100 192: ok 101 192: ok 102 192: ok 103 192: ok 104 192: ok 105 192: ok 106 192: ok 107 192: ok 108 192: ok 109 192: ok 110 192: ok 111 192: ok 112 192: ok 113 192: ok 114 192: ok 115 192: ok 116 192: ok 117 192: ok 118 192: ok 119 192: ok 120 192: ok 121 192: ok 122 192: ok 123 192: ok 124 192: ok 125 192: ok 126 192: ok 127 192: ok 128 192: ok 129 192: ok 130 192: ok 131 192: ok 132 192: ok 133 192: ok 134 192: ok 135 192: ok 136 192: ok 137 192: ok 138 192: ok 139 192: ok 140 192: ok 141 192: ok 142 192: ok 143 192: ok 144 192: ok 145 192: ok 146 192: ok 147 192: ok 148 192: ok 149 192: ok 150 192: ok 151 192: ok 152 192: ok 153 192: ok 154 192: ok 155 192: ok 156 192: ok 157 192: ok 158 192: ok 159 192: ok 160 192: ok 161 192: ok 162 192: ok 163 192: ok 164 192: ok 165 192: ok 166 192: ok 167 192: ok 168 192: ok 169 192: ok 170 192: ok 171 192: ok 172 192: ok 173 192: ok 174 192: ok 175 192: ok 176 192: ok 177 192: ok 178 192: ok 179 192: ok 180 192: ok 181 192: ok 182 192: ok 183 192: ok 184 192: ok 185 192: ok 186 192: ok 187 192: ok 188 192: ok 189 192: ok 190 192: ok 191 192: ok 192 192: ok 193 192: ok 194 192: ok 195 192: ok 196 192: ok 197 192: ok 198 192: ok 199 192: ok 200 192: ok 201 192: ok 202 192: ok 203 192: ok 204 192: ok 205 192: ok 206 192: ok 207 192: ok 208 192: ok 209 192: ok 210 192: ok 211 192: ok 212 192: ok 213 192: ok 214 192: ok 215 192: ok 216 192: ok 217 192: ok 218 192: ok 219 192: ok 220 192: ok 221 192: ok 222 192: ok 223 192: ok 224 192: ok 225 192: ok 226 192: ok 227 192: ok 228 192: ok 229 192: ok 230 192: ok 231 192: ok 232 192: ok 233 192: ok 234 192: ok 235 192: ok 236 192: ok 237 192: ok 238 192: ok 239 192: ok 240 192: ok 241 192: ok 242 192: ok 243 192: ok 244 192: ok 245 192: ok 246 192: ok 247 192: ok 248 192: ok 249 192: ok 250 192: ok 251 192: ok 252 192: ok 253 192: ok 254 192: ok 255 192: ok 256 192: ok 257 192: ok 258 192: ok 259 192: ok 260 192: ok 261 192: ok 262 192: ok 263 192: ok 264 192: ok 265 192: ok 266 192: ok 267 192: ok 268 192: ok 269 192: ok 270 192: ok 271 192: ok 272 192: ok 273 192: ok 274 192: ok 275 192: ok 276 192: ok 277 192: ok 278 192: ok 279 192: ok 280 192: ok 281 192: ok 282 192: ok 283 192: ok 284 192: ok 285 192: ok 286 192: ok 287 192: ok 288 192: ok 289 192: ok 290 192: ok 291 192: ok 292 192: ok 293 192: ok 294 192: ok 295 192: ok 296 192: ok 297 192: ok 298 192: ok 299 192: ok 300 192: ok 301 192: ok 302 192: ok 303 192: ok 304 192: ok 305 192: ok 306 192: ok 307 192: ok 308 192: ok 309 192: ok 310 192: ok 311 192: ok 312 192: ok 313 192: ok 314 192: ok 315 192: ok 316 192: ok 317 192: ok 318 192: ok 319 192: ok 320 192: ok 321 192: ok 322 192: ok 323 192: ok 324 192: ok 325 192: ok 326 192: ok 327 192: ok 328 192: ok 329 192: ok 330 192: ok 331 192: ok 332 192: ok 333 192: ok 334 192: ok 335 192: ok 336 192: ok 337 192: ok 338 192: ok 339 192: ok 340 192: ok 341 192: ok 342 192: ok 343 192: ok 344 192: ok 345 192: ok 346 192: ok 347 192: ok 348 192: ok 349 192: ok 350 192: ok 351 192: ok 352 192: ok 353 192: ok 354 192: ok 355 192: ok 356 192: ok 357 192: ok 358 192: ok 359 192: ok 360 192: ok 361 192: ok 362 192: ok 363 192: ok 364 192: ok 365 192: ok 366 192: ok 367 192: ok 368 192: ok 369 192: ok 370 192: ok 371 192: ok 372 192: ok 373 192: ok 374 192: ok 375 192: ok 376 192: ok 377 192: ok 378 192: ok 379 192: ok 380 192: ok 381 192: ok 382 192: ok 383 192: ok 384 192: ok 385 192: ok 386 192: ok 387 192: ok 388 192: ok 389 192: ok 390 192: ok 391 192: ok 392 192: ok 393 192: ok 394 192: ok 395 192: ok 396 192: ok 397 192: ok 398 192: ok 399 192: ok 400 192: ok 401 192: ok 402 192: ok 403 192: ok 404 192: ok 405 192: ok 406 192: ok 407 192: ok 408 192: ok 409 192: ok 410 192: ok 411 192: ok 412 192: ok 413 192: ok 414 192: ok 415 192: ok 416 192: ok 417 192: ok 418 192: ok 419 192: ok 420 192: ok 421 192: ok 422 192: ok 423 192: ok 424 192: ok 425 192: ok 426 192: ok 427 192: ok 428 192: ok 429 192: ok 430 192: ok 431 192: ok 432 192: ok 433 192: ok 434 192: ok 435 192: ok 436 192: ok 437 192: ok 438 192: ok 439 192: ok 440 192: ok 441 192: ok 442 192: ok 443 192: ok 444 192: ok 445 192: ok 446 192: ok 447 192: ok 448 192: ok 449 192: ok 450 192: ok 451 192: ok 452 192: ok 453 192: ok 454 192: ok 455 192: ok 456 192: ok 457 192: ok 458 192: ok 459 192: ok 460 192: ok 461 192: ok 462 192: ok 463 192: ok 464 192: ok 465 192: ok 466 192: ok 467 192: ok 468 192: ok 469 192: ok 470 192: ok 471 192: ok 472 192: ok 473 192: ok 474 192: ok 475 192: ok 476 192: ok 477 192: ok 478 192: ok 479 192: ok 480 192: ok 481 192: ok 482 192: ok 483 192: ok 484 192: ok 485 192: ok 486 192: ok 487 192: ok 488 192: ok 489 192: ok 490 192: ok 491 192: ok 492 192: ok 493 192: ok 494 192: ok 495 192: ok 496 192: ok 497 192: ok 498 192: ok 499 192: ok 500 192: ok 501 192: ok 502 192: ok 503 192: ok 504 192: ok 505 192: ok 506 192: ok 507 192: ok 508 192: ok 509 192: ok 510 192: ok 511 192: ok 512 192: ok 513 192: ok 514 192: ok 515 192: ok 516 192: ok 517 192: ok 518 192: ok 519 192: ok 520 192: ok 521 192: ok 522 192: ok 523 192: ok 524 192: ok 525 192: ok 526 192: ok 527 192: ok 528 192: ok 529 192: ok 530 192: ok 531 192: ok 532 192: ok 533 192: ok 534 192: ok 535 192: ok 536 192: ok 537 192: ok 538 192: ok 539 192: ok 540 192: ok 541 192: ok 542 192: ok 543 192: ok 544 192: ok 545 192: ok 546 192: ok 547 192: ok 548 192: ok 549 192: ok 550 192: ok 551 192: ok 552 192: ok 553 192: ok 554 192: ok 555 192: ok 556 192: ok 557 192: ok 558 192: ok 559 192: ok 560 192: ok 561 192: ok 562 192: ok 563 192: ok 564 192: ok 565 192: ok 566 192: ok 567 192: ok 568 192: ok 569 192: ok 570 192: ok 571 192: ok 572 192: ok 573 192: ok 574 192: ok 575 192: ok 576 192: ok 577 192: ok 578 192: ok 579 192: ok 580 192: ok 581 192: ok 582 192: ok 583 192: ok 584 192: ok 585 192: ok 586 192: ok 587 192: ok 588 192: ok 589 192: ok 590 192: ok 591 192: ok 592 192: ok 593 192: ok 594 192: ok 595 192: ok 596 192: ok 597 192: ok 598 192: ok 599 192: ok 600 192: ok 601 192: ok 602 192: ok 603 192: ok 604 192: ok 605 192: ok 606 192: ok 607 192: ok 608 192: ok 609 192: ok 610 192: ok 611 192: ok 612 192: ok 613 192: ok 614 192: ok 615 192: ok 616 192: ok 617 192: ok 618 192: ok 619 192: ok 620 192: ok 621 192: ok 622 192: ok 623 192: ok 624 192: ok 625 192: ok 626 192: ok 627 192: ok 628 192: ok 629 192: ok 630 192: ok 631 192: ok 632 192: ok 633 192: ok 634 192: ok 635 192: ok 636 192: ok 637 192: ok 638 192: ok 639 192: ok 640 192: ok 641 192: ok 642 192: ok 643 192: ok 644 192: ok 645 192: ok 646 192: ok 647 192: ok 648 192: ok 649 192: ok 650 192: ok 651 192: ok 652 192: ok 653 192: ok 654 192: ok 655 192: ok 656 192: ok 657 192: ok 658 192: ok 659 192: ok 660 192: ok 661 192: ok 662 192: ok 663 192: ok 664 192: ok 665 192: ok 666 192: ok 667 192: ok 668 192: ok 669 192: ok 670 192: ok 671 192: ok 672 192: ok 673 192: ok 674 192: ok 675 192: ok 676 192: ok 677 192: ok 678 192: ok 679 192: ok 680 192: ok 681 192: ok 682 192: ok 683 192: ok 684 192: ok 685 192: ok 686 192: ok 687 192: ok 688 192: ok 689 192: ok 690 192: ok 691 192: ok 692 192: ok 693 192: ok 694 192: ok 695 192: ok 696 192: ok 697 192: ok 698 192: ok 699 192: ok 700 192: ok 701 192: ok 702 192: ok 703 192: ok 704 192: ok 705 192: ok 706 192: ok 707 192: ok 708 192: ok 709 192: ok 710 192: ok 711 192: ok 712 192: ok 713 192: ok 714 192: ok 715 192: ok 716 192: ok 717 192: ok 718 192: ok 719 192: ok 720 192: ok 721 192: ok 722 192: ok 723 192: ok 724 192: ok 725 192: ok 726 192: ok 727 192: ok 728 192: ok 729 192: ok 730 192: ok 731 192: ok 732 192: ok 733 192: ok 734 192: ok 735 192: ok 736 192: ok 737 192: ok 738 192: ok 739 192: ok 740 192: ok 741 192: ok 742 192: ok 743 192: ok 744 192: ok 745 192: ok 746 192: ok 747 192: ok 748 192: ok 749 192: ok 750 192: ok 751 192: ok 752 192: ok 753 192: ok 754 192: ok 755 192: ok 756 192: ok 757 192: ok 758 192: ok 759 192: ok 760 192: ok 761 192: ok 762 192: ok 763 192: ok 764 192: ok 765 192: ok 766 192: ok 767 192: ok 768 192: ok 769 192: ok 770 192: ok 771 192: ok 772 192: ok 773 192: ok 774 192: ok 775 192: ok 776 192: ok 777 192: ok 778 192: ok 779 192: ok 780 192: ok 781 192: ok 782 192: ok 783 192: ok 784 192: ok 785 192: ok 786 192: ok 787 192: ok 788 192: ok 789 192: ok 790 192: ok 791 192: ok 792 192: ok 793 192: ok 794 192: ok 795 192: ok 796 192: ok 797 192: ok 798 192: ok 799 192: ok 800 192: ok 801 192: ok 802 192: ok 803 192: ok 804 192: ok 805 192: ok 806 192: ok 807 192: ok 808 192: ok 809 192: ok 810 192: ok 811 192: ok 812 192: ok 813 192: ok 814 192: ok 815 192: ok 816 192: ok 817 192: ok 818 192: ok 819 192: ok 820 192: ok 821 192: ok 822 192: ok 823 192: ok 824 192: ok 825 192: ok 826 192: ok 827 192: ok 828 192: ok 829 192: ok 830 192: ok 831 192: ok 832 192: ok 833 192: ok 834 192: ok 835 192: ok 836 192: ok 837 192: ok 838 192: ok 839 192: ok 840 192: ok 841 192: ok 842 192: ok 843 192: ok 844 192: ok 845 192: ok 846 192: ok 847 192: ok 848 192: ok 849 192: ok 850 192: ok 851 192: ok 852 192: ok 853 192: ok 854 192: ok 855 192: ok 856 192: ok 857 192: ok 858 192: ok 859 192: ok 860 192: ok 861 192: ok 862 192: ok 863 192: ok 864 192: ok 865 192: ok 866 192: ok 867 192: ok 868 192: ok 869 192: ok 870 192: ok 871 192: ok 872 192: ok 873 192: ok 874 192: ok 875 192: ok 876 192: ok 877 192: ok 878 192: ok 879 192: ok 880 192: ok 881 192: ok 882 192: ok 883 192: ok 884 192: ok 885 192: ok 886 192: ok 887 192: ok 888 192: ok 889 192: ok 890 192: ok 891 192: ok 892 192: ok 893 192: ok 894 192: ok 895 192: ok 896 192: ok 897 192: ok 898 192: ok 899 192: ok 900 192: ok 901 192: ok 902 192: ok 903 192: ok 904 192: ok 905 192: ok 906 192: ok 907 192: ok 908 192: ok 909 192: ok 910 192: ok 911 192: ok 912 192: ok 913 192: ok 914 192: ok 915 192: ok 916 192: ok 917 192: ok 918 192: ok 919 192: ok 920 192: ok 921 192: ok 922 192: ok 923 192: ok 924 192: ok 925 192: ok 926 192: ok 927 192: ok 928 192: ok 929 192: ok 930 192: ok 931 192: ok 932 192: ok 933 192: ok 934 192: ok 935 192: ok 936 192: ok 937 192: ok 938 192: ok 939 192: ok 940 192: ok 941 192: ok 942 192: ok 943 192: ok 944 192: ok 945 192: ok 946 192: ok 947 192: ok 948 192: ok 949 192: ok 950 192: ok 951 192: ok 952 192: ok 953 192: ok 954 192: ok 955 192: ok 956 192: ok 957 192: ok 958 192: ok 959 192: ok 960 192: ok 961 192: ok 962 192: ok 963 192: ok 964 192: ok 965 192: ok 966 192: ok 967 192: ok 968 192: ok 969 192: ok 970 192: ok 971 192: ok 972 192: ok 973 192: ok 974 192: ok 975 192: ok 976 192: ok 977 192: ok 978 192: ok 979 192: ok 980 192: ok 981 192: ok 982 192: ok 983 192: ok 984 192: ok 985 192: ok 986 192: ok 987 192: ok 988 192: ok 989 192: ok 990 192: ok 991 192: ok 992 192: ok 993 192: ok 994 192: ok 995 192: ok 996 192: ok 997 192: ok 998 192: ok 999 192: ok 1000 192: ok 1001 192: ok 1002 192: ok 1003 192: ok 1004 192: ok 1005 192: ok 1006 192: ok 1007 192: ok 1008 192: ok 1009 192: ok 1010 192: ok 1011 192: ok 1012 192: ok 1013 192: ok 1014 192: ok 1015 192: ok 1016 192: ok 1017 192: ok 1018 192: ok 1019 192: ok 1020 192: ok 1021 192: ok 1022 192: ok 1023 192: ok 1024 192: ok 1025 192: ok 1026 192: ok 1027 192: ok 1028 192: ok 1029 192: ok 1030 192: ok 1031 192: ok 1032 192: ok 1033 192: ok 1034 192: ok 1035 192: ok 1036 192: ok 1037 192: ok 1038 192: ok 1039 192: ok 1040 192: ok 1041 192: ok 1042 192: ok 1043 192: ok 1044 192: ok 1045 192: ok 1046 192: ok 1047 192: ok 1048 192: ok 1049 192: ok 1050 192: ok 1051 192: ok 1052 192: ok 1053 192: ok 1054 192: ok 1055 192: ok 1056 192: ok 1057 192: ok 1058 192: ok 1059 192: ok 1060 192: ok 1061 192: ok 1062 192: ok 1063 192: ok 1064 192: ok 1065 192: ok 1066 192: ok 1067 192: ok 1068 192: ok 1069 192: ok 1070 192: ok 1071 192: ok 1072 192: ok 1073 192: ok 1074 192: ok 1075 192: ok 1076 192: ok 1077 192: ok 1078 192: ok 1079 192: ok 1080 192: ok 1081 192: ok 1082 192: ok 1083 192: ok 1084 192: ok 1085 192: ok 1086 192: ok 1087 192: ok 1088 192: ok 1089 192: ok 1090 192: ok 1091 192: ok 1092 192: ok 1093 192: ok 1094 192: ok 1095 192: ok 1096 192: ok 1097 192: ok 1098 192: ok 1099 192: ok 1100 192: ok 1101 192: ok 1102 192: ok 1103 192: ok 1104 192: ok 1105 192: ok 1106 192: ok 1107 192: ok 1108 192: ok 1109 192: ok 1110 192: ok 1111 192: ok 1112 192: ok 1113 192: ok 1114 192: ok 1115 192: ok 1116 192: ok 1117 192: ok 1118 192: ok 1119 192: ok 1120 192: ok 1121 192: ok 1122 192: ok 1123 192: ok 1124 192: ok 1125 192: ok 1126 192: ok 1127 192: ok 1128 192: ok 1129 192: ok 1130 192: ok 1131 192: ok 1132 192: ok 1133 192: ok 1134 192: ok 1135 192: ok 1136 192: ok 1137 192: ok 1138 192: ok 1139 192: ok 1140 192: ok 1141 192: ok 1142 192: ok 1143 192: ok 1144 192: ok 1145 192: ok 1146 192: ok 1147 192: ok 1148 192: ok 1149 192: ok 1150 192: ok 1151 192: ok 1152 192: ok 1153 192: ok 1154 192: ok 1155 192: ok 1156 192: ok 1157 192: ok 1158 192: ok 1159 192: ok 1160 192: ok 1161 192: ok 1162 192: ok 1163 192: ok 1164 192: ok 1165 192: ok 1166 192: ok 1167 192: ok 1168 192: ok 1169 192: ok 1170 192: ok 1171 192: ok 1172 192: ok 1173 192: ok 1174 192: ok 1175 192: ok 1176 192: ok 1177 192: ok 1178 192: ok 1179 192: ok 1180 192: ok 1181 192: ok 1182 192: ok 1183 192: ok 1184 192: ok 1185 192: ok 1186 192: ok 1187 192: ok 1188 192: ok 1189 192: ok 1190 192: ok 1191 192: ok 1192 192: ok 1193 192: ok 1194 192: ok 1195 192: ok 1196 192: ok 1197 192: ok 1198 192: ok 1199 192: ok 1200 192: ok 1201 192: ok 1202 192: ok 1203 192: ok 1204 192: ok 1205 192: ok 1206 192: ok 1207 192: ok 1208 192: ok 1209 192: ok 1210 192: ok 1211 192: ok 1212 192: ok 1213 192: ok 1214 192: ok 1215 192: ok 1216 192: ok 1217 192: ok 1218 192: ok 1219 192: ok 1220 192: ok 1221 192: ok 1222 192: ok 1223 192: ok 1224 192: ok 1225 192: ok 1226 192: ok 1227 192: ok 1228 192: ok 1229 192: ok 1230 192: ok 1231 192: ok 1232 192: ok 1233 192: ok 1234 192: ok 1235 192: ok 1236 192: ok 1237 192: ok 1238 192: ok 1239 192: ok 1240 192: ok 1241 192: ok 1242 192: ok 1243 192: ok 1244 192: ok 1245 192: ok 1246 192: ok 1247 192: ok 1248 192: ok 1249 192: ok 1250 192: ok 1251 192: ok 1252 192: ok 1253 192: ok 1254 192: ok 1255 192: ok 1256 192: ok 1257 192: ok 1258 192: ok 1259 192: ok 1260 192: ok 1261 192: ok 1262 192: ok 1263 192: ok 1264 192: ok 1265 192: ok 1266 192: ok 1267 192: ok 1268 192: ok 1269 192: ok 1270 192: ok 1271 192: ok 1272 192: ok 1273 192: ok 1274 192: ok 1275 192: ok 1276 192: ok 1277 192: ok 1278 192: ok 1279 192: ok 1280 192: ok 1281 192: ok 1282 192: ok 1283 192: ok 1284 192: ok 1285 192: ok 1286 192: ok 1287 192: ok 1288 192: ok 1289 192: ok 1290 192: ok 1291 192: ok 1292 192: ok 1293 192: ok 1294 192: ok 1295 192: ok 1296 192: ok 1297 192: ok 1298 192: ok 1299 192: ok 1300 192: ok 1301 192: ok 1302 192: ok 1303 192: ok 1304 192: ok 1305 192: ok 1306 192: ok 1307 192: ok 1308 192: ok 1309 192: ok 1310 192: ok 1311 192: ok 1312 192: ok 1313 192: ok 1314 192: ok 1315 192: ok 1316 192: ok 1317 192: ok 1318 192: ok 1319 192: ok 1320 192: ok 1321 192: ok 1322 192: ok 1323 192: ok 1324 192: ok 1325 192: ok 1326 192: ok 1327 192: ok 1328 192: ok 1329 192: ok 1330 192: ok 1331 192: ok 1332 192: ok 1333 192: ok 1334 192: ok 1335 192: ok 1336 192: ok 1337 192: ok 1338 192: ok 1339 192: ok 1340 192: ok 1341 192: ok 1342 192: 1..1342 176/229 Test #188: test_formula_1 ................... Passed 1.81 sec 177/229 Test #193: test_logp_psa_1 .................. Passed 1.51 sec 178/229 Test #195: test_math_2 ...................... Passed 1.50 sec test 196 Start 196: test_math_3 196: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" 196: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 196: Environment variables: 196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 196: Test timeout computed to be: 1500 test 197 Start 197: test_math_4 197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" 197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 197: Environment variables: 197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 197: Test timeout computed to be: 1500 test 198 Start 198: test_mol_1 198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" 198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 198: Environment variables: 198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 198: Test timeout computed to be: 1500 178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) 178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) 178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) 178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) 178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) 178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) 178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) 178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) 178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) 178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) 178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) 178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) 178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) 178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) 178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) 178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) 178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) 178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) 178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) 178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) 178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) 178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) 178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) 178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) 178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) 178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) 178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) 178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) 178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) 178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) 178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) 178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) 178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) 178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) 178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) 178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) 178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) 178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) 178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) 178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) 178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) 178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) 178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) 178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) 178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) 178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) 178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) 178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) 178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) 178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) 178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) 178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) 178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) 178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) 178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) 178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) 178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) 178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) 178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) 178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) 178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) 178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) 178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) 178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) 178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) 178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) 178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) 178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) 178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) 178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) 178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) 178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) 178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) 178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) 178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) 178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) 178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) 178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) 178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) 178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) 178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7y_ppg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8d_clw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8i_5ni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9b_ibg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9t_ine.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1map_ket.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1maq_pgu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mau_ltn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbb_eeb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbx_ybt.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbz_iot.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mc1_pcx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1md2_233.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdl_smn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdr_apg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me6_ivs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me7_rvp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1men_gar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mes_dmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mfp_idn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mg0_dfb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mk5_btn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mkv_gel.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mlz_tza.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmb_bat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmp_rss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmq_rrs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmr_srs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn7_abt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn9_rtp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mo9_kpc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mog_rbf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mos_agp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq5_xlc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq6_xld.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqd_shi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqg_iwd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqh_bwd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqj_hwd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrk_fmc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrs_5hu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mts_bx3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mv9_hxa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvn_pco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvt_dtm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mx5_htq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mxc_abp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzc_bne.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzn_bm6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzs_669.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0t_at1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0u_so1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1e_nde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1h_ch1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1m_a3m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n20_3ag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n22_7a8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n23_2bn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n24_bp2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2b_apc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2i_paj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2j_paf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2v_bdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n38_u3h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n46_pfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4g_pyz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4p_grg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4q_mgm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5j_tyd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5m_gmn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5r_prm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5x_tei.sdf 179/229 Test #194: test_math_1 ...................... Passed 1.61 sec 185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) 185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) 185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) 185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) 185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) 185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) 185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) 185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 16 # gradients 185: ok 17 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) 185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) 185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) 185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) 185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) 185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) 185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) 185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) 185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) 185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) 185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) 180/229 Test #174: test_charge_mmff94_1 ............. Passed 2.18 sec 177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) 177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) 177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) 177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) 177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) 177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) 177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) 177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) 177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) 177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) 177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) 177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) 177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) 177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) 177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) 177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) 177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) 177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) 177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) 177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) 177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) 177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) 177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) 177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) 177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) 177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) 177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) 177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) 177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) 177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) 177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) 177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) 177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) 177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) 177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) 177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) 177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) 177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) 177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) 177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) 177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) 177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) 177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) 177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) 177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) 177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) 177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) 177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) 177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) 177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) 177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) 177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) 177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) 177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) 177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) 177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) 177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) 177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) 177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) 177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) 177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) 177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) 177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) 177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) 177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) 177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) 177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) 177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) 177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) 177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) 177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00) 177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01) 177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01) 177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00) 177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00) 177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00) 177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01) 177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01) 177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00) 177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00) 177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09) 177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08) 177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12) 177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00) 177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00) 177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08) 177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06) 177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01) 177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00) 177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00) 177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07) 177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00) 177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03) 177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07) 177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00) 177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00) 177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00) 177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11) 177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01) 177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00) 177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) 177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) 177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) 181/229 Test #192: test_iterators_1 ................. Passed 1.66 sec 180: ok 1 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : cudpas.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 183: ok 1 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: ok 1 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 196: # math: repeating each test 1000 times 196: # Testing MMFF94 Force Field... 196: # math: entering testInversion 196: ok 1 196: ok 2 196: ok 3 196: ok 4 196: ok 5 196: ok 6 196: ok 7 196: ok 8 196: ok 9 196: ok 10 196: ok 11 196: ok 12 196: ok 13 196: ok 14 196: ok 15 196: ok 16 196: ok 17 196: ok 18 196: ok 19 196: ok 20 196: ok 21 196: ok 22 196: ok 23 196: ok 24 196: ok 25 196: ok 26 196: ok 27 196: ok 28 196: ok 29 196: ok 30 196: ok 31 196: ok 32 196: ok 33 196: ok 34 196: ok 35 196: ok 36 196: ok 37 196: ok 38 196: ok 39 196: ok 40 196: ok 41 196: ok 42 196: ok 43 196: ok 44 196: ok 45 196: ok 46 196: ok 47 196: ok 48 196: ok 49 196: ok 50 196: ok 51 196: ok 52 196: ok 53 196: ok 54 196: ok 55 196: ok 56 196: ok 57 196: ok 58 196: ok 59 196: ok 60 196: ok 61 196: ok 62 196: ok 63 196: ok 64 196: ok 65 196: ok 66 196: ok 67 196: ok 68 196: ok 69 196: ok 70 196: ok 71 196: ok 72 196: ok 73 196: ok 74 196: ok 75 196: ok 76 196: ok 77 196: ok 78 196: ok 79 196: ok 80 196: ok 81 196: ok 82 196: ok 83 196: ok 84 196: ok 85 196: ok 86 196: ok 87 196: ok 88 196: ok 89 196: ok 90 196: ok 91 196: ok 92 196: ok 93 196: ok 94 196: ok 95 196: ok 96 196: ok 97 196: ok 98 196: ok 99 196: ok 100 196: ok 101 196: ok 102 196: ok 103 196: ok 104 196: ok 105 196: ok 106 196: ok 107 196: ok 108 196: ok 109 196: ok 110 196: ok 111 196: ok 112 196: ok 113 196: ok 114 196: ok 115 196: ok 116 196: ok 117 196: ok 118 196: ok 119 196: ok 120 196: ok 121 196: ok 122 196: ok 123 196: ok 124 196: ok 125 196: ok 126 196: ok 127 196: ok 128 196: ok 129 196: ok 130 196: ok 131 196: ok 132 196: ok 133 196: ok 134 196: ok 135 196: ok 136 196: ok 137 196: ok 138 196: ok 139 196: ok 140 196: ok 141 196: ok 142 196: ok 143 196: ok 144 196: ok 145 196: ok 146 196: ok 147 196: ok 148 196: ok 149 196: ok 150 196: ok 151 196: ok 152 196: ok 153 196: ok 154 196: ok 155 196: ok 156 196: ok 157 196: ok 158 196: ok 159 196: ok 160 196: ok 161 196: ok 162 196: ok 163 196: ok 164 196: ok 165 196: ok 166 196: ok 167 196: ok 168 196: ok 169 196: ok 170 196: ok 171 196: ok 172 196: ok 173 196: ok 174 196: ok 175 196: ok 176 196: ok 177 196: ok 178 196: ok 179 196: ok 180 196: ok 181 196: ok 182 196: ok 183 196: ok 184 196: ok 185 196: ok 186 196: ok 187 196: ok 188 196: ok 189 196: ok 190 196: ok 191 196: ok 192 196: ok 193 196: ok 194 196: ok 195 196: ok 196 196: ok 197 196: ok 198 196: ok 199 196: ok 200 196: ok 201 196: ok 202 196: ok 203 196: ok 204 196: ok 205 196: ok 206 196: ok 207 196: ok 208 196: ok 209 196: ok 210 196: ok 211 196: ok 212 196: ok 213 196: ok 214 196: ok 215 196: ok 216 196: ok 217 196: ok 218 196: ok 219 196: ok 220 196: ok 221 196: ok 222 196: ok 223 196: ok 224 196: ok 225 196: ok 226 196: ok 227 196: ok 228 196: ok 229 196: ok 230 196: ok 231 196: ok 232 196: ok 233 196: ok 234 196: ok 235 196: ok 236 196: ok 237 196: ok 238 196: ok 239 196: ok 240 196: ok 241 196: ok 242 196: ok 243 196: ok 244 196: ok 245 196: ok 246 196: ok 247 196: ok 248 196: ok 249 196: ok 250 196: ok 251 196: ok 252 196: ok 253 196: ok 254 196: ok 255 196: ok 256 196: ok 257 196: ok 258 196: ok 259 196: ok 260 196: ok 261 196: ok 262 196: ok 263 196: ok 264 196: ok 265 196: ok 266 196: ok 267 196: ok 268 196: ok 269 196: ok 270 196: ok 271 196: ok 272 196: ok 273 196: ok 274 196: ok 275 196: ok 276 196: ok 277 196: ok 278 196: ok 279 196: ok 280 196: ok 281 196: ok 282 196: ok 283 196: ok 284 196: ok 285 196: ok 286 196: ok 287 196: ok 288 196: ok 289 196: ok 290 196: ok 291 196: ok 292 196: ok 293 196: ok 294 196: ok 295 196: ok 296 196: ok 297 196: ok 298 196: ok 299 196: ok 300 196: ok 301 196: ok 302 196: ok 303 196: ok 304 196: ok 305 196: ok 306 196: ok 307 196: ok 308 196: ok 309 196: ok 310 196: ok 311 196: ok 312 196: ok 313 196: ok 314 196: ok 315 196: ok 316 196: ok 317 196: ok 318 196: ok 319 196: ok 320 196: ok 321 196: ok 322 196: ok 323 196: ok 324 196: ok 325 196: ok 326 196: ok 327 196: ok 328 196: ok 329 196: ok 330 196: ok 331 196: ok 332 196: ok 333 196: ok 334 196: ok 335 196: ok 336 196: ok 337 196: ok 338 196: ok 339 196: ok 340 196: ok 341 196: ok 342 196: ok 343 196: ok 344 196: ok 345 196: ok 346 196: ok 347 196: ok 348 196: ok 349 196: ok 350 196: ok 351 196: ok 352 196: ok 353 196: ok 354 196: ok 355 196: ok 356 196: ok 357 196: ok 358 196: ok 359 196: ok 360 196: ok 361 196: ok 362 196: ok 363 196: ok 364 196: ok 365 196: ok 366 196: ok 367 196: ok 368 196: ok 369 196: ok 370 196: ok 371 196: ok 372 196: ok 373 196: ok 374 196: ok 375 196: ok 376 196: ok 377 196: ok 378 196: ok 379 196: ok 380 196: ok 381 196: ok 382 196: ok 383 196: ok 384 196: ok 385 196: ok 386 196: ok 387 196: ok 388 196: ok 389 196: ok 390 196: ok 391 196: ok 392 196: ok 393 196: ok 394 196: ok 395 196: ok 396 196: ok 397 196: ok 398 196: ok 399 196: ok 400 196: ok 401 196: ok 402 196: ok 403 196: ok 404 196: ok 405 196: ok 406 196: ok 407 196: ok 408 196: ok 409 196: ok 410 196: ok 411 196: ok 412 196: ok 413 196: ok 414 196: ok 415 196: ok 416 196: ok 417 196: ok 418 196: ok 419 196: ok 420 196: ok 421 196: ok 422 196: ok 423 196: ok 424 196: ok 425 196: ok 426 196: ok 427 196: ok 428 196: ok 429 196: ok 430 196: ok 431 196: ok 432 196: ok 433 196: ok 434 196: ok 435 196: ok 436 196: ok 437 196: ok 438 196: ok 439 196: ok 440 196: ok 441 196: ok 442 196: ok 443 196: ok 444 196: ok 445 196: ok 446 196: ok 447 196: ok 448 196: ok 449 196: ok 450 196: ok 451 196: ok 452 196: ok 453 196: ok 454 196: ok 455 196: ok 456 196: ok 457 196: ok 458 196: ok 459 196: ok 460 196: ok 461 196: ok 462 196: ok 463 196: ok 464 196: ok 465 196: ok 466 196: ok 467 196: ok 468 196: ok 469 196: ok 470 196: ok 471 196: ok 472 196: ok 473 196: ok 474 196: ok 475 196: ok 476 196: ok 477 196: ok 478 196: ok 479 196: ok 480 196: ok 481 196: ok 482 196: ok 483 196: ok 484 196: ok 485 196: ok 486 196: ok 487 196: ok 488 196: ok 489 196: ok 490 196: ok 491 196: ok 492 196: ok 493 196: ok 494 196: ok 495 196: ok 496 196: ok 497 196: ok 498 196: ok 499 196: ok 500 196: ok 501 196: ok 502 196: ok 503 196: ok 504 196: ok 505 196: ok 506 196: ok 507 196: ok 508 196: ok 509 196: ok 510 196: ok 511 196: ok 512 196: ok 513 196: ok 514 196: ok 515 196: ok 516 196: ok 517 196: ok 518 196: ok 519 196: ok 520 196: ok 521 196: ok 522 196: ok 523 196: ok 524 196: ok 525 196: ok 526 196: ok 527 196: ok 528 196: ok 529 196: ok 530 196: ok 531 196: ok 532 196: ok 533 196: ok 534 196: ok 535 196: ok 536 196: ok 537 196: ok 538 196: ok 539 196: ok 540 196: ok 541 196: ok 542 196: ok 543 196: ok 544 196: ok 545 196: ok 546 196: ok 547 196: ok 548 196: ok 549 196: ok 550 196: ok 551 196: ok 552 196: ok 553 196: ok 554 196: ok 555 196: ok 556 196: ok 557 196: ok 558 196: ok 559 196: ok 560 196: ok 561 196: ok 562 196: ok 563 196: ok 564 196: ok 565 196: ok 566 196: ok 567 196: ok 568 196: ok 569 196: ok 570 196: ok 571 196: ok 572 196: ok 573 196: ok 574 196: ok 575 196: ok 576 196: ok 577 196: ok 578 196: ok 579 196: ok 580 196: ok 581 196: ok 582 196: ok 583 196: ok 584 196: ok 585 196: ok 586 196: ok 587 196: ok 588 196: ok 589 196: ok 590 196: ok 591 196: ok 592 196: ok 593 196: ok 594 196: ok 595 196: ok 596 196: ok 597 196: ok 598 196: ok 599 196: ok 600 196: ok 601 196: ok 602 196: ok 603 196: ok 604 196: ok 605 196: ok 606 196: ok 607 196: ok 608 196: ok 609 196: ok 610 196: ok 611 196: ok 612 196: ok 613 196: ok 614 196: ok 615 196: ok 616 196: ok 617 196: ok 618 196: ok 619 196: ok 620 196: ok 621 196: ok 622 196: ok 623 196: ok 624 196: ok 625 196: ok 626 196: ok 627 196: ok 628 196: ok 629 196: ok 630 196: ok 631 196: ok 632 196: ok 633 196: ok 634 196: ok 635 196: ok 636 196: ok 637 196: ok 638 196: ok 639 196: ok 640 196: ok 641 196: ok 642 196: ok 643 196: ok 644 196: ok 645 196: ok 646 196: ok 647 196: ok 648 196: ok 649 196: ok 650 196: ok 651 196: ok 652 196: ok 653 196: ok 654 196: ok 655 196: ok 656 196: ok 657 196: ok 658 196: ok 659 196: ok 660 196: ok 661 196: ok 662 196: ok 663 196: ok 664 196: ok 665 196: ok 666 196: ok 667 196: ok 668 196: ok 669 196: ok 670 196: ok 671 196: ok 672 196: ok 673 196: ok 674 196: ok 675 196: ok 676 196: ok 677 196: ok 678 196: ok 679 196: ok 680 196: ok 681 196: ok 682 196: ok 683 196: ok 684 196: ok 685 196: ok 686 196: ok 687 196: ok 688 196: ok 689 196: ok 690 196: ok 691 196: ok 692 196: ok 693 196: ok 694 196: ok 695 196: ok 696 196: ok 697 196: ok 698 196: ok 699 196: ok 700 196: ok 701 196: ok 702 196: ok 703 196: ok 704 196: ok 705 196: ok 706 196: ok 707 196: ok 708 196: ok 709 196: ok 710 196: ok 711 196: ok 712 196: ok 713 196: ok 714 196: ok 715 196: ok 716 196: ok 717 196: ok 718 196: ok 719 196: ok 720 196: ok 721 196: ok 722 196: ok 723 196: ok 724 196: ok 725 196: ok 726 196: ok 727 196: ok 728 196: ok 729 196: ok 730 196: ok 731 196: ok 732 196: ok 733 196: ok 734 196: ok 735 196: ok 736 196: ok 737 196: ok 738 196: ok 739 196: ok 740 196: ok 741 196: ok 742 196: ok 743 196: ok 744 196: ok 745 196: ok 746 196: ok 747 196: ok 748 196: ok 749 196: ok 750 196: ok 751 196: ok 752 196: ok 753 196: ok 754 196: ok 755 196: ok 756 196: ok 757 196: ok 758 196: ok 759 196: ok 760 196: ok 761 196: ok 762 196: ok 763 196: ok 764 196: ok 765 196: ok 766 196: ok 767 196: ok 768 196: ok 769 196: ok 770 196: ok 771 196: ok 772 196: ok 773 196: ok 774 196: ok 775 196: ok 776 196: ok 777 196: ok 778 196: ok 779 196: ok 780 196: ok 781 196: ok 782 196: ok 783 196: ok 784 196: ok 785 196: ok 786 196: ok 787 196: ok 788 196: ok 789 196: ok 790 196: ok 791 196: ok 792 196: ok 793 196: ok 794 196: ok 795 196: ok 796 196: ok 797 196: ok 798 196: ok 799 196: ok 800 196: ok 801 196: ok 802 196: ok 803 196: ok 804 196: ok 805 196: ok 806 196: ok 807 196: ok 808 196: ok 809 196: ok 810 196: ok 811 196: ok 812 196: ok 813 196: ok 814 196: ok 815 196: ok 816 196: ok 817 196: ok 818 196: ok 819 196: ok 820 196: ok 821 196: ok 822 196: ok 823 196: ok 824 196: ok 825 196: ok 826 196: ok 827 196: ok 828 196: ok 829 196: ok 830 196: ok 831 196: ok 832 196: ok 833 196: ok 834 196: ok 835 196: ok 836 196: ok 837 196: ok 838 196: ok 839 196: ok 840 196: ok 841 196: ok 842 196: ok 843 196: ok 844 196: ok 845 196: ok 846 196: ok 847 196: ok 848 196: ok 849 196: ok 850 196: ok 851 196: ok 852 196: ok 853 196: ok 854 196: ok 855 196: ok 856 196: ok 857 196: ok 858 196: ok 859 196: ok 860 196: ok 861 196: ok 862 196: ok 863 196: ok 864 196: ok 865 196: ok 866 196: ok 867 196: ok 868 196: ok 869 196: ok 870 196: ok 871 196: ok 872 196: ok 873 196: ok 874 196: ok 875 196: ok 876 196: ok 877 196: ok 878 196: ok 879 196: ok 880 196: ok 881 196: ok 882 196: ok 883 196: ok 884 196: ok 885 196: ok 886 196: ok 887 196: ok 888 196: ok 889 196: ok 890 196: ok 891 196: ok 892 196: ok 893 196: ok 894 196: ok 895 196: ok 896 196: ok 897 196: ok 898 196: ok 899 196: ok 900 196: ok 901 196: ok 902 196: ok 903 196: ok 904 196: ok 905 196: ok 906 196: ok 907 196: ok 908 196: ok 909 196: ok 910 196: ok 911 196: ok 912 196: ok 913 196: ok 914 196: ok 915 196: ok 916 196: ok 917 196: ok 918 196: ok 919 196: ok 920 196: ok 921 196: ok 922 196: ok 923 196: ok 924 196: ok 925 196: ok 926 196: ok 927 196: ok 928 196: ok 929 196: ok 930 196: ok 931 196: ok 932 196: ok 933 196: ok 934 196: ok 935 196: ok 936 196: ok 937 196: ok 938 196: ok 939 196: ok 940 196: ok 941 196: ok 942 196: ok 943 196: ok 944 196: ok 945 196: ok 946 196: ok 947 196: ok 948 196: ok 949 196: ok 950 196: ok 951 196: ok 952 196: ok 953 196: ok 954 196: ok 955 196: ok 956 196: ok 957 196: ok 958 196: ok 959 196: ok 960 196: ok 961 196: ok 962 196: ok 963 196: ok 964 196: ok 965 196: ok 966 196: ok 967 196: ok 968 196: ok 969 196: ok 970 196: ok 971 196: ok 972 196: ok 973 196: ok 974 196: ok 975 196: ok 976 196: ok 977 196: ok 978 196: ok 979 196: ok 980 196: ok 981 196: ok 982 196: ok 983 196: ok 984 196: ok 985 196: ok 986 196: ok 987 196: ok 988 196: ok 989 196: ok 990 196: ok 991 196: ok 992 196: ok 993 196: ok 994 196: ok 995 196: ok 996 196: ok 997 196: ok 998 196: ok 999 196: ok 1000 196: # math: passed testInversion 196: 1..1000 196: # math: all tests are successful 197: # math: repeating each test 1000 times 197: # Testing MMFF94 Force Field... 197: # math: entering testEigenvalues 197: ok 1 197: ok 2 197: ok 3 197: ok 4 197: ok 5 197: ok 6 197: ok 7 197: ok 8 197: ok 9 197: ok 10 197: ok 11 197: ok 12 197: ok 13 197: ok 14 197: ok 15 197: ok 16 197: ok 17 197: ok 18 197: ok 19 197: ok 20 197: ok 21 197: ok 22 197: ok 23 197: ok 24 197: ok 25 197: ok 26 197: ok 27 197: ok 28 197: ok 29 197: ok 30 197: ok 31 197: ok 32 197: ok 33 197: ok 34 197: ok 35 197: ok 36 197: ok 37 197: ok 38 197: ok 39 197: ok 40 197: ok 41 197: ok 42 197: ok 43 197: ok 44 197: ok 45 197: ok 46 197: ok 47 197: ok 48 197: ok 49 197: ok 50 197: ok 51 197: ok 52 197: ok 53 197: ok 54 197: ok 55 197: ok 56 197: ok 57 197: ok 58 197: ok 59 197: ok 60 197: ok 61 197: ok 62 197: ok 63 197: ok 64 197: ok 65 197: ok 66 197: ok 67 197: ok 68 197: ok 69 197: ok 70 197: ok 71 197: ok 72 197: ok 73 197: ok 74 197: ok 75 197: ok 76 197: ok 77 197: ok 78 197: ok 79 197: ok 80 197: ok 81 197: ok 82 197: ok 83 197: ok 84 197: ok 85 197: ok 86 197: ok 87 197: ok 88 197: ok 89 197: ok 90 197: ok 91 197: ok 92 197: ok 93 197: ok 94 197: ok 95 197: ok 96 197: ok 97 197: ok 98 197: ok 99 197: ok 100 197: ok 101 197: ok 102 197: ok 103 197: ok 104 197: ok 105 197: ok 106 197: ok 107 197: ok 108 197: ok 109 197: ok 110 197: ok 111 197: ok 112 197: ok 113 197: ok 114 197: ok 115 197: ok 116 197: ok 117 197: ok 118 197: ok 119 197: ok 120 197: ok 121 197: ok 122 197: ok 123 197: ok 124 197: ok 125 197: ok 126 197: ok 127 197: ok 128 197: ok 129 197: ok 130 197: ok 131 197: ok 132 197: ok 133 197: ok 134 197: ok 135 197: ok 136 197: ok 137 197: ok 138 197: ok 139 197: ok 140 197: ok 141 197: ok 142 197: ok 143 197: ok 144 197: ok 145 197: ok 146 197: ok 147 197: ok 148 197: ok 149 197: ok 150 197: ok 151 197: ok 152 197: ok 153 197: ok 154 197: ok 155 197: ok 156 197: ok 157 197: ok 158 197: ok 159 197: ok 160 197: ok 161 197: ok 162 197: ok 163 197: ok 164 197: ok 165 197: ok 166 197: ok 167 197: ok 168 197: ok 169 197: ok 170 197: ok 171 197: ok 172 197: ok 173 197: ok 174 197: ok 175 197: ok 176 197: ok 177 197: ok 178 197: ok 179 197: ok 180 197: ok 181 197: ok 182 197: ok 183 197: ok 184 197: ok 185 197: ok 186 197: ok 187 197: ok 188 197: ok 189 197: ok 190 197: ok 191 197: ok 192 197: ok 193 197: ok 194 197: ok 195 197: ok 196 197: ok 197 197: ok 198 197: ok 199 197: ok 200 197: ok 201 197: ok 202 197: ok 203 197: ok 204 197: ok 205 197: ok 206 197: ok 207 197: ok 208 197: ok 209 197: ok 210 197: ok 211 197: ok 212 197: ok 213 197: ok 214 197: ok 215 197: ok 216 197: ok 217 197: ok 218 197: ok 219 197: ok 220 197: ok 221 197: ok 222 197: ok 223 197: ok 224 197: ok 225 197: ok 226 197: ok 227 197: ok 228 197: ok 229 197: ok 230 197: ok 231 197: ok 232 197: ok 233 197: ok 234 197: ok 235 197: ok 236 197: ok 237 197: ok 238 197: ok 239 197: ok 240 197: ok 241 197: ok 242 197: ok 243 197: ok 244 197: ok 245 197: ok 246 197: ok 247 197: ok 248 197: ok 249 197: ok 250 197: ok 251 197: ok 252 197: ok 253 197: ok 254 197: ok 255 197: ok 256 197: ok 257 197: ok 258 197: ok 259 197: ok 260 197: ok 261 197: ok 262 197: ok 263 197: ok 264 197: ok 265 197: ok 266 197: ok 267 197: ok 268 197: ok 269 197: ok 270 197: ok 271 197: ok 272 197: ok 273 197: ok 274 197: ok 275 197: ok 276 197: ok 277 197: ok 278 197: ok 279 197: ok 280 197: ok 281 197: ok 282 197: ok 283 197: ok 284 197: ok 285 197: ok 286 197: ok 287 197: ok 288 197: ok 289 197: ok 290 197: ok 291 197: ok 292 197: ok 293 197: ok 294 197: ok 295 197: ok 296 197: ok 297 197: ok 298 197: ok 299 197: ok 300 197: ok 301 197: ok 302 197: ok 303 197: ok 304 197: ok 305 197: ok 306 197: ok 307 197: ok 308 197: ok 309 197: ok 310 197: ok 311 197: ok 312 197: ok 313 197: ok 314 197: ok 315 197: ok 316 197: ok 317 197: ok 318 197: ok 319 197: ok 320 197: ok 321 197: ok 322 197: ok 323 197: ok 324 197: ok 325 197: ok 326 197: ok 327 197: ok 328 197: ok 329 197: ok 330 197: ok 331 197: ok 332 197: ok 333 197: ok 334 197: ok 335 197: ok 336 197: ok 337 197: ok 338 197: ok 339 197: ok 340 197: ok 341 197: ok 342 197: ok 343 197: ok 344 197: ok 345 197: ok 346 197: ok 347 197: ok 348 197: ok 349 197: ok 350 197: ok 351 197: ok 352 197: ok 353 197: ok 354 197: ok 355 197: ok 356 197: ok 357 197: ok 358 197: ok 359 197: ok 360 197: ok 361 197: ok 362 197: ok 363 197: ok 364 197: ok 365 197: ok 366 197: ok 367 197: ok 368 197: ok 369 197: ok 370 197: ok 371 197: ok 372 197: ok 373 197: ok 374 197: ok 375 197: ok 376 197: ok 377 197: ok 378 197: ok 379 197: ok 380 197: ok 381 197: ok 382 197: ok 383 197: ok 384 197: ok 385 197: ok 386 197: ok 387 197: ok 388 197: ok 389 197: ok 390 197: ok 391 197: ok 392 197: ok 393 197: ok 394 197: ok 395 197: ok 396 197: ok 397 197: ok 398 197: ok 399 197: ok 400 197: ok 401 197: ok 402 197: ok 403 197: ok 404 197: ok 405 197: ok 406 197: ok 407 197: ok 408 197: ok 409 197: ok 410 197: ok 411 197: ok 412 197: ok 413 197: ok 414 197: ok 415 197: ok 416 197: ok 417 197: ok 418 197: ok 419 197: ok 420 197: ok 421 197: ok 422 197: ok 423 197: ok 424 197: ok 425 197: ok 426 197: ok 427 197: ok 428 197: ok 429 197: ok 430 197: ok 431 197: ok 432 197: ok 433 197: ok 434 197: ok 435 197: ok 436 197: ok 437 197: ok 438 197: ok 439 197: ok 440 197: ok 441 197: ok 442 197: ok 443 197: ok 444 197: ok 445 197: ok 446 197: ok 447 197: ok 448 197: ok 449 197: ok 450 197: ok 451 197: ok 452 197: ok 453 197: ok 454 197: ok 455 197: ok 456 197: ok 457 197: ok 458 197: ok 459 197: ok 460 197: ok 461 197: ok 462 197: ok 463 197: ok 464 197: ok 465 197: ok 466 197: ok 467 197: ok 468 197: ok 469 197: ok 470 197: ok 471 197: ok 472 197: ok 473 197: ok 474 197: ok 475 197: ok 476 197: ok 477 197: ok 478 197: ok 479 197: ok 480 197: ok 481 197: ok 482 197: ok 483 197: ok 484 197: ok 485 197: ok 486 197: ok 487 197: ok 488 197: ok 489 197: ok 490 197: ok 491 197: ok 492 197: ok 493 197: ok 494 197: ok 495 197: ok 496 197: ok 497 197: ok 498 197: ok 499 197: ok 500 197: ok 501 197: ok 502 197: ok 503 197: ok 504 197: ok 505 197: ok 506 197: ok 507 197: ok 508 197: ok 509 197: ok 510 197: ok 511 197: ok 512 197: ok 513 197: ok 514 197: ok 515 197: ok 516 197: ok 517 197: ok 518 197: ok 519 197: ok 520 197: ok 521 197: ok 522 197: ok 523 197: ok 524 197: ok 525 197: ok 526 197: ok 527 197: ok 528 197: ok 529 197: ok 530 197: ok 531 197: ok 532 197: ok 533 197: ok 534 197: ok 535 197: ok 536 197: ok 537 197: ok 538 197: ok 539 197: ok 540 197: ok 541 197: ok 542 197: ok 543 197: ok 544 197: ok 545 197: ok 546 197: ok 547 197: ok 548 197: ok 549 197: ok 550 197: ok 551 197: ok 552 197: ok 553 197: ok 554 197: ok 555 197: ok 556 197: ok 557 197: ok 558 197: ok 559 197: ok 560 197: ok 561 197: ok 562 197: ok 563 197: ok 564 197: ok 565 197: ok 566 197: ok 567 197: ok 568 197: ok 569 197: ok 570 197: ok 571 197: ok 572 197: ok 573 197: ok 574 197: ok 575 197: ok 576 197: ok 577 197: ok 578 197: ok 579 197: ok 580 197: ok 581 197: ok 582 197: ok 583 197: ok 584 197: ok 585 197: ok 586 197: ok 587 197: ok 588 197: ok 589 197: ok 590 197: ok 591 197: ok 592 197: ok 593 197: ok 594 197: ok 595 197: ok 596 197: ok 597 197: ok 598 197: ok 599 197: ok 600 197: ok 601 197: ok 602 197: ok 603 197: ok 604 197: ok 605 197: ok 606 197: ok 607 197: ok 608 197: ok 609 197: ok 610 197: ok 611 197: ok 612 197: ok 613 197: ok 614 197: ok 615 197: ok 616 197: ok 617 197: ok 618 197: ok 619 197: ok 620 197: ok 621 197: ok 622 197: ok 623 197: ok 624 197: ok 625 197: ok 626 197: ok 627 197: ok 628 197: ok 629 197: ok 630 197: ok 631 197: ok 632 197: ok 633 197: ok 634 197: ok 635 197: ok 636 197: ok 637 197: ok 638 197: ok 639 197: ok 640 197: ok 641 197: ok 642 197: ok 643 197: ok 644 197: ok 645 197: ok 646 197: ok 647 197: ok 648 197: ok 649 197: ok 650 197: ok 651 197: ok 652 197: ok 653 197: ok 654 197: ok 655 197: ok 656 197: ok 657 197: ok 658 197: ok 659 197: ok 660 197: ok 661 197: ok 662 197: ok 663 197: ok 664 197: ok 665 197: ok 666 197: ok 667 197: ok 668 197: ok 669 197: ok 670 197: ok 671 197: ok 672 197: ok 673 197: ok 674 197: ok 675 197: ok 676 197: ok 677 197: ok 678 197: ok 679 197: ok 680 197: ok 681 197: ok 682 197: ok 683 197: ok 684 197: ok 685 197: ok 686 197: ok 687 197: ok 688 197: ok 689 197: ok 690 197: ok 691 197: ok 692 197: ok 693 197: ok 694 197: ok 695 197: ok 696 197: ok 697 197: ok 698 197: ok 699 197: ok 700 197: ok 701 197: ok 702 197: ok 703 197: ok 704 197: ok 705 197: ok 706 197: ok 707 197: ok 708 197: ok 709 197: ok 710 197: ok 711 197: ok 712 197: ok 713 197: ok 714 197: ok 715 197: ok 716 197: ok 717 197: ok 718 197: ok 719 197: ok 720 197: ok 721 197: ok 722 197: ok 723 197: ok 724 197: ok 725 197: ok 726 197: ok 727 197: ok 728 197: ok 729 197: ok 730 197: ok 731 197: ok 732 197: ok 733 197: ok 734 197: ok 735 197: ok 736 197: ok 737 197: ok 738 197: ok 739 197: ok 740 197: ok 741 197: ok 742 197: ok 743 197: ok 744 197: ok 745 197: ok 746 197: ok 747 197: ok 748 197: ok 749 197: ok 750 197: ok 751 197: ok 752 197: ok 753 197: ok 754 197: ok 755 197: ok 756 197: ok 757 197: ok 758 197: ok 759 197: ok 760 197: ok 761 197: ok 762 197: ok 763 197: ok 764 197: ok 765 197: ok 766 197: ok 767 197: ok 768 197: ok 769 197: ok 770 197: ok 771 197: ok 772 197: ok 773 197: ok 774 197: ok 775 197: ok 776 197: ok 777 197: ok 778 197: ok 779 197: ok 780 197: ok 781 197: ok 782 197: ok 783 197: ok 784 197: ok 785 197: ok 786 197: ok 787 197: ok 788 197: ok 789 197: ok 790 197: ok 791 197: ok 792 197: ok 793 197: ok 794 197: ok 795 197: ok 796 197: ok 797 197: ok 798 197: ok 799 197: ok 800 197: ok 801 197: ok 802 197: ok 803 197: ok 804 197: ok 805 197: ok 806 197: ok 807 197: ok 808 197: ok 809 197: ok 810 197: ok 811 197: ok 812 197: ok 813 197: ok 814 197: ok 815 197: ok 816 197: ok 817 197: ok 818 197: ok 819 197: ok 820 197: ok 821 197: ok 822 197: ok 823 197: ok 824 197: ok 825 197: ok 826 197: ok 827 197: ok 828 197: ok 829 197: ok 830 197: ok 831 197: ok 832 197: ok 833 197: ok 834 197: ok 835 197: ok 836 197: ok 837 197: ok 838 197: ok 839 197: ok 840 197: ok 841 197: ok 842 197: ok 843 197: ok 844 197: ok 845 197: ok 846 197: ok 847 197: ok 848 197: ok 849 197: ok 850 197: ok 851 197: ok 852 197: ok 853 197: ok 854 197: ok 855 197: ok 856 197: ok 857 197: ok 858 197: ok 859 197: ok 860 197: ok 861 197: ok 862 197: ok 863 197: ok 864 197: ok 865 197: ok 866 197: ok 867 197: ok 868 197: ok 869 197: ok 870 197: ok 871 197: ok 872 197: ok 873 197: ok 874 197: ok 875 197: ok 876 197: ok 877 197: ok 878 197: ok 879 197: ok 880 197: ok 881 197: ok 882 197: ok 883 197: ok 884 197: ok 885 197: ok 886 197: ok 887 197: ok 888 197: ok 889 197: ok 890 197: ok 891 197: ok 892 197: ok 893 197: ok 894 197: ok 895 197: ok 896 197: ok 897 197: ok 898 197: ok 899 197: ok 900 197: ok 901 197: ok 902 197: ok 903 197: ok 904 197: ok 905 197: ok 906 197: ok 907 197: ok 908 197: ok 909 197: ok 910 197: ok 911 197: ok 912 197: ok 913 197: ok 914 197: ok 915 197: ok 916 197: ok 917 197: ok 918 197: ok 919 197: ok 920 197: ok 921 197: ok 922 197: ok 923 197: ok 924 197: ok 925 197: ok 926 197: ok 927 197: ok 928 197: ok 929 197: ok 930 197: ok 931 197: ok 932 197: ok 933 197: ok 934 197: ok 935 197: ok 936 197: ok 937 197: ok 938 197: ok 939 197: ok 940 197: ok 941 197: ok 942 197: ok 943 197: ok 944 197: ok 945 197: ok 946 197: ok 947 197: ok 948 197: ok 949 197: ok 950 197: ok 951 197: ok 952 197: ok 953 197: ok 954 197: ok 955 197: ok 956 197: ok 957 197: ok 958 197: ok 959 197: ok 960 197: ok 961 197: ok 962 197: ok 963 197: ok 964 197: ok 965 197: ok 966 197: ok 967 197: ok 968 197: ok 969 197: ok 970 197: ok 971 197: ok 972 197: ok 973 197: ok 974 197: ok 975 197: ok 976 197: ok 977 197: ok 978 197: ok 979 197: ok 980 197: ok 981 197: ok 982 197: ok 983 197: ok 984 197: ok 985 197: ok 986 197: ok 987 197: ok 988 197: ok 989 197: ok 990 197: ok 991 197: ok 992 197: ok 993 197: ok 994 197: ok 995 197: ok 996 197: ok 997 197: ok 998 197: ok 999 197: ok 1000 197: ok 1001 197: ok 1002 197: ok 1003 197: ok 1004 197: ok 1005 197: ok 1006 197: ok 1007 197: ok 1008 197: ok 1009 197: ok 1010 197: ok 1011 197: ok 1012 197: ok 1013 197: ok 1014 197: ok 1015 197: ok 1016 197: ok 1017 197: ok 1018 197: ok 1019 197: ok 1020 197: ok 1021 197: ok 1022 197: ok 1023 197: ok 1024 197: ok 1025 197: ok 1026 197: ok 1027 197: ok 1028 197: ok 1029 197: ok 1030 197: ok 1031 197: ok 1032 197: ok 1033 197: ok 1034 197: ok 1035 197: ok 1036 197: ok 1037 197: ok 1038 197: ok 1039 197: ok 1040 197: ok 1041 197: ok 1042 197: ok 1043 197: ok 1044 197: ok 1045 197: ok 1046 197: ok 1047 197: ok 1048 197: ok 1049 197: ok 1050 197: ok 1051 197: ok 1052 197: ok 1053 197: ok 1054 197: ok 1055 197: ok 1056 197: ok 1057 197: ok 1058 197: ok 1059 197: ok 1060 197: ok 1061 197: ok 1062 197: ok 1063 197: ok 1064 197: ok 1065 197: ok 1066 197: ok 1067 197: ok 1068 197: ok 1069 197: ok 1070 197: ok 1071 197: ok 1072 197: ok 1073 197: ok 1074 197: ok 1075 197: ok 1076 197: ok 1077 197: ok 1078 197: ok 1079 197: ok 1080 197: ok 1081 197: ok 1082 197: ok 1083 197: ok 1084 197: ok 1085 197: ok 1086 197: ok 1087 197: ok 1088 197: ok 1089 197: ok 1090 197: ok 1091 197: ok 1092 197: ok 1093 197: ok 1094 197: ok 1095 197: ok 1096 197: ok 1097 197: ok 1098 197: ok 1099 197: ok 1100 197: ok 1101 197: ok 1102 197: ok 1103 197: ok 1104 197: ok 1105 197: ok 1106 197: ok 1107 197: ok 1108 197: ok 1109 197: ok 1110 197: ok 1111 197: ok 1112 197: ok 1113 197: ok 1114 197: ok 1115 197: ok 1116 197: ok 1117 197: ok 1118 197: ok 1119 197: ok 1120 197: ok 1121 197: ok 1122 197: ok 1123 197: ok 1124 197: ok 1125 197: ok 1126 197: ok 1127 197: ok 1128 197: ok 1129 197: ok 1130 197: ok 1131 197: ok 1132 197: ok 1133 197: ok 1134 197: ok 1135 197: ok 1136 197: ok 1137 197: ok 1138 197: ok 1139 197: ok 1140 197: ok 1141 197: ok 1142 197: ok 1143 197: ok 1144 197: ok 1145 197: ok 1146 197: ok 1147 197: ok 1148 197: ok 1149 197: ok 1150 197: ok 1151 197: ok 1152 197: ok 1153 197: ok 1154 197: ok 1155 197: ok 1156 197: ok 1157 197: ok 1158 197: ok 1159 197: ok 1160 197: ok 1161 197: ok 1162 197: ok 1163 197: ok 1164 197: ok 1165 197: ok 1166 197: ok 1167 197: ok 1168 197: ok 1169 197: ok 1170 197: ok 1171 197: ok 1172 197: ok 1173 197: ok 1174 197: ok 1175 197: ok 1176 197: ok 1177 197: ok 1178 197: ok 1179 197: ok 1180 197: ok 1181 197: ok 1182 197: ok 1183 197: ok 1184 197: ok 1185 197: ok 1186 197: ok 1187 197: ok 1188 197: ok 1189 197: ok 1190 197: ok 1191 197: ok 1192 197: ok 1193 197: ok 1194 197: ok 1195 197: ok 1196 197: ok 1197 197: ok 1198 197: ok 1199 197: ok 1200 197: ok 1201 197: ok 1202 197: ok 1203 197: ok 1204 197: ok 1205 197: ok 1206 197: ok 1207 197: ok 1208 197: ok 1209 197: ok 1210 197: ok 1211 197: ok 1212 197: ok 1213 197: ok 1214 197: ok 1215 197: ok 1216 197: ok 1217 197: ok 1218 197: ok 1219 197: ok 1220 197: ok 1221 197: ok 1222 197: ok 1223 197: ok 1224 197: ok 1225 197: ok 1226 197: ok 1227 197: ok 1228 197: ok 1229 197: ok 1230 197: ok 1231 197: ok 1232 197: ok 1233 197: ok 1234 197: ok 1235 197: ok 1236 197: ok 1237 197: ok 1238 197: ok 1239 197: ok 1240 197: ok 1241 197: ok 1242 197: ok 1243 197: ok 1244 197: ok 1245 197: ok 1246 197: ok 1247 197: ok 1248 197: ok 1249 197: ok 1250 197: ok 1251 197: ok 1252 197: ok 1253 197: ok 1254 197: ok 1255 197: ok 1256 197: ok 1257 197: ok 1258 197: ok 1259 197: ok 1260 197: ok 1261 197: ok 1262 197: ok 1263 197: ok 1264 197: ok 1265 197: ok 1266 197: ok 1267 197: ok 1268 197: ok 1269 197: ok 1270 197: ok 1271 197: ok 1272 197: ok 1273 197: ok 1274 197: ok 1275 197: ok 1276 197: ok 1277 197: ok 1278 197: ok 1279 197: ok 1280 197: ok 1281 197: ok 1282 197: ok 1283 197: ok 1284 197: ok 1285 197: ok 1286 197: ok 1287 197: ok 1288 197: ok 1289 197: ok 1290 197: ok 1291 197: ok 1292 197: ok 1293 197: ok 1294 197: ok 1295 197: ok 1296 197: ok 1297 197: ok 1298 197: ok 1299 197: ok 1300 197: ok 1301 197: ok 1302 197: ok 1303 197: ok 1304 197: ok 1305 197: ok 1306 197: ok 1307 197: ok 1308 197: ok 1309 197: ok 1310 197: ok 1311 197: ok 1312 197: ok 1313 197: ok 1314 197: ok 1315 197: ok 1316 197: ok 1317 197: ok 1318 197: ok 1319 197: ok 1320 197: ok 1321 197: ok 1322 197: ok 1323 197: ok 1324 197: ok 1325 197: ok 1326 197: ok 1327 197: ok 1328 197: ok 1329 197: ok 1330 197: ok 1331 197: ok 1332 197: ok 1333 197: ok 1334 197: ok 1335 197: ok 1336 197: ok 1337 197: ok 1338 197: ok 1339 197: ok 1340 197: ok 1341 197: ok 1342 197: ok 1343 197: ok 1344 197: ok 1345 197: ok 1346 197: ok 1347 197: ok 1348 197: ok 1349 197: ok 1350 197: ok 1351 197: ok 1352 197: ok 1353 197: ok 1354 197: ok 1355 197: ok 1356 197: ok 1357 197: ok 1358 197: ok 1359 197: ok 1360 197: ok 1361 197: ok 1362 197: ok 1363 197: ok 1364 197: ok 1365 197: ok 1366 197: ok 1367 197: ok 1368 197: ok 1369 197: ok 1370 197: ok 1371 197: ok 1372 197: ok 1373 197: ok 1374 197: ok 1375 197: ok 1376 197: ok 1377 197: ok 1378 197: ok 1379 197: ok 1380 197: ok 1381 197: ok 1382 197: ok 1383 197: ok 1384 197: ok 1385 197: ok 1386 197: ok 1387 197: ok 1388 197: ok 1389 197: ok 1390 197: ok 1391 197: ok 1392 197: ok 1393 197: ok 1394 197: ok 1395 197: ok 1396 197: ok 1397 197: ok 1398 197: ok 1399 197: ok 1400 197: ok 1401 197: ok 1402 197: ok 1403 197: ok 1404 197: ok 1405 197: ok 1406 197: ok 1407 197: ok 1408 197: ok 1409 197: ok 1410 197: ok 1411 197: ok 1412 197: ok 1413 197: ok 1414 197: ok 1415 197: ok 1416 197: ok 1417 197: ok 1418 197: ok 1419 197: ok 1420 197: ok 1421 197: ok 1422 197: ok 1423 197: ok 1424 197: ok 1425 197: ok 1426 197: ok 1427 197: ok 1428 197: ok 1429 197: ok 1430 197: ok 1431 197: ok 1432 197: ok 1433 197: ok 1434 197: ok 1435 197: ok 1436 197: ok 1437 197: ok 1438 197: ok 1439 197: ok 1440 197: ok 1441 197: ok 1442 197: ok 1443 197: ok 1444 197: ok 1445 197: ok 1446 197: ok 1447 197: ok 1448 197: ok 1449 197: ok 1450 197: ok 1451 197: ok 1452 197: ok 1453 197: ok 1454 197: ok 1455 197: ok 1456 197: ok 1457 197: ok 1458 197: ok 1459 197: ok 1460 197: ok 1461 197: ok 1462 197: ok 1463 197: ok 1464 197: ok 1465 197: ok 1466 197: ok 1467 197: ok 1468 197: ok 1469 197: ok 1470 197: ok 1471 197: ok 1472 197: ok 1473 197: ok 1474 197: ok 1475 197: ok 1476 197: ok 1477 197: ok 1478 197: ok 1479 197: ok 1480 197: ok 1481 197: ok 1482 197: ok 1483 197: ok 1484 197: ok 1485 197: ok 1486 197: ok 1487 197: ok 1488 197: ok 1489 197: ok 1490 197: ok 1491 197: ok 1492 197: ok 1493 197: ok 1494 197: ok 1495 197: ok 1496 197: ok 1497 197: ok 1498 197: ok 1499 197: ok 1500 197: ok 1501 197: ok 1502 197: ok 1503 197: ok 1504 197: ok 1505 197: ok 1506 197: ok 1507 197: ok 1508 197: ok 1509 197: ok 1510 197: ok 1511 197: ok 1512 197: ok 1513 197: ok 1514 197: ok 1515 197: ok 1516 197: ok 1517 197: ok 1518 197: ok 1519 197: ok 1520 197: ok 1521 197: ok 1522 197: ok 1523 197: ok 1524 197: ok 1525 197: ok 1526 197: ok 1527 197: ok 1528 197: ok 1529 197: ok 1530 197: ok 1531 197: ok 1532 197: ok 1533 197: ok 1534 197: ok 1535 197: ok 1536 197: ok 1537 197: ok 1538 197: ok 1539 197: ok 1540 197: ok 1541 197: ok 1542 197: ok 1543 197: ok 1544 197: ok 1545 197: ok 1546 197: ok 1547 197: ok 1548 197: ok 1549 197: ok 1550 197: ok 1551 197: ok 1552 197: ok 1553 197: ok 1554 197: ok 1555 197: ok 1556 197: ok 1557 197: ok 1558 197: ok 1559 197: ok 1560 197: ok 1561 197: ok 1562 197: ok 1563 197: ok 1564 197: ok 1565 197: ok 1566 197: ok 1567 197: ok 1568 197: ok 1569 197: ok 1570 197: ok 1571 197: ok 1572 197: ok 1573 197: ok 1574 197: ok 1575 197: ok 1576 197: ok 1577 197: ok 1578 197: ok 1579 197: ok 1580 197: ok 1581 197: ok 1582 197: ok 1583 197: ok 1584 197: ok 1585 197: ok 1586 197: ok 1587 197: ok 1588 197: ok 1589 197: ok 1590 197: ok 1591 197: ok 1592 197: ok 1593 197: ok 1594 197: ok 1595 197: ok 1596 197: ok 1597 197: ok 1598 197: ok 1599 197: ok 1600 197: ok 1601 197: ok 1602 197: ok 1603 197: ok 1604 197: ok 1605 197: ok 1606 197: ok 1607 197: ok 1608 197: ok 1609 197: ok 1610 197: ok 1611 197: ok 1612 197: ok 1613 197: ok 1614 197: ok 1615 197: ok 1616 197: ok 1617 197: ok 1618 197: ok 1619 197: ok 1620 197: ok 1621 197: ok 1622 197: ok 1623 197: ok 1624 197: ok 1625 197: ok 1626 197: ok 1627 197: ok 1628 197: ok 1629 197: ok 1630 197: ok 1631 197: ok 1632 197: ok 1633 197: ok 1634 197: ok 1635 197: ok 1636 197: ok 1637 197: ok 1638 197: ok 1639 197: ok 1640 197: ok 1641 197: ok 1642 197: ok 1643 197: ok 1644 197: ok 1645 197: ok 1646 197: ok 1647 197: ok 1648 197: ok 1649 197: ok 1650 197: ok 1651 197: ok 1652 197: ok 1653 197: ok 1654 197: ok 1655 197: ok 1656 197: ok 1657 197: ok 1658 197: ok 1659 197: ok 1660 197: ok 1661 197: ok 1662 197: ok 1663 197: ok 1664 197: ok 1665 197: ok 1666 197: ok 1667 197: ok 1668 197: ok 1669 197: ok 1670 197: ok 1671 197: ok 1672 197: ok 1673 197: ok 1674 197: ok 1675 197: ok 1676 197: ok 1677 197: ok 1678 197: ok 1679 197: ok 1680 197: ok 1681 197: ok 1682 197: ok 1683 197: ok 1684 197: ok 1685 197: ok 1686 197: ok 1687 197: ok 1688 197: ok 1689 197: ok 1690 197: ok 1691 197: ok 1692 197: ok 1693 197: ok 1694 197: ok 1695 197: ok 1696 197: ok 1697 197: ok 1698 197: ok 1699 197: ok 1700 197: ok 1701 197: ok 1702 197: ok 1703 197: ok 1704 197: ok 1705 197: ok 1706 197: ok 1707 197: ok 1708 197: ok 1709 197: ok 1710 197: ok 1711 197: ok 1712 197: ok 1713 197: ok 1714 197: ok 1715 197: ok 1716 197: ok 1717 197: ok 1718 197: ok 1719 197: ok 1720 197: ok 1721 197: ok 1722 197: ok 1723 197: ok 1724 197: ok 1725 197: ok 1726 197: ok 1727 197: ok 1728 197: ok 1729 197: ok 1730 197: ok 1731 197: ok 1732 197: ok 1733 197: ok 1734 197: ok 1735 197: ok 1736 197: ok 1737 197: ok 1738 197: ok 1739 197: ok 1740 197: ok 1741 197: ok 1742 197: ok 1743 197: ok 1744 197: ok 1745 197: ok 1746 197: ok 1747 197: ok 1748 197: ok 1749 197: ok 1750 197: ok 1751 197: ok 1752 197: ok 1753 197: ok 1754 197: ok 1755 197: ok 1756 197: ok 1757 197: ok 1758 197: ok 1759 197: ok 1760 197: ok 1761 197: ok 1762 197: ok 1763 197: ok 1764 197: ok 1765 197: ok 1766 197: ok 1767 197: ok 1768 197: ok 1769 197: ok 1770 197: ok 1771 197: ok 1772 197: ok 1773 197: ok 1774 197: ok 1775 197: ok 1776 197: ok 1777 197: ok 1778 197: ok 1779 197: ok 1780 197: ok 1781 197: ok 1782 197: ok 1783 197: ok 1784 197: ok 1785 197: ok 1786 197: ok 1787 197: ok 1788 197: ok 1789 197: ok 1790 197: ok 1791 197: ok 1792 197: ok 1793 197: ok 1794 197: ok 1795 197: ok 1796 197: ok 1797 197: ok 1798 197: ok 1799 197: ok 1800 197: ok 1801 197: ok 1802 197: ok 1803 197: ok 1804 197: ok 1805 197: ok 1806 197: ok 1807 197: ok 1808 197: ok 1809 197: ok 1810 197: ok 1811 197: ok 1812 197: ok 1813 197: ok 1814 197: ok 1815 197: ok 1816 197: ok 1817 197: ok 1818 197: ok 1819 197: ok 1820 197: ok 1821 197: ok 1822 197: ok 1823 197: ok 1824 197: ok 1825 197: ok 1826 197: ok 1827 197: ok 1828 197: ok 1829 197: ok 1830 197: ok 1831 197: ok 1832 197: ok 1833 197: ok 1834 197: ok 1835 197: ok 1836 197: ok 1837 197: ok 1838 197: ok 1839 197: ok 1840 197: ok 1841 197: ok 1842 197: ok 1843 197: ok 1844 197: ok 1845 197: ok 1846 197: ok 1847 197: ok 1848 197: ok 1849 197: ok 1850 197: ok 1851 197: ok 1852 197: ok 1853 197: ok 1854 197: ok 1855 197: ok 1856 197: ok 1857 197: ok 1858 197: ok 1859 197: ok 1860 197: ok 1861 197: ok 1862 197: ok 1863 197: ok 1864 197: ok 1865 197: ok 1866 197: ok 1867 197: ok 1868 197: ok 1869 197: ok 1870 197: ok 1871 197: ok 1872 197: ok 1873 197: ok 1874 197: ok 1875 197: ok 1876 197: ok 1877 197: ok 1878 197: ok 1879 197: ok 1880 197: ok 1881 197: ok 1882 197: ok 1883 197: ok 1884 197: ok 1885 197: ok 1886 197: ok 1887 197: ok 1888 197: ok 1889 197: ok 1890 197: ok 1891 197: ok 1892 197: ok 1893 197: ok 1894 197: ok 1895 197: ok 1896 197: ok 1897 197: ok 1898 197: ok 1899 197: ok 1900 197: ok 1901 197: ok 1902 197: ok 1903 197: ok 1904 197: ok 1905 197: ok 1906 197: ok 1907 197: ok 1908 197: ok 1909 197: ok 1910 197: ok 1911 197: ok 1912 197: ok 1913 197: ok 1914 197: ok 1915 197: ok 1916 197: ok 1917 197: ok 1918 197: ok 1919 197: ok 1920 197: ok 1921 197: ok 1922 197: ok 1923 197: ok 1924 197: ok 1925 197: ok 1926 197: ok 1927 197: ok 1928 197: ok 1929 197: ok 1930 197: ok 1931 197: ok 1932 197: ok 1933 197: ok 1934 197: ok 1935 197: ok 1936 197: ok 1937 197: ok 1938 197: ok 1939 197: ok 1940 197: ok 1941 197: ok 1942 197: ok 1943 197: ok 1944 197: ok 1945 197: ok 1946 197: ok 1947 197: ok 1948 197: ok 1949 197: ok 1950 197: ok 1951 197: ok 1952 197: ok 1953 197: ok 1954 197: ok 1955 197: ok 1956 197: ok 1957 197: ok 1958 197: ok 1959 197: ok 1960 197: ok 1961 197: ok 1962 197: ok 1963 197: ok 1964 197: ok 1965 197: ok 1966 197: ok 1967 197: ok 1968 197: ok 1969 197: ok 1970 197: ok 1971 197: ok 1972 197: ok 1973 197: ok 1974 197: ok 1975 197: ok 1976 197: ok 1977 197: ok 1978 197: ok 1979 197: ok 1980 197: ok 1981 197: ok 1982 197: ok 1983 197: ok 1984 197: ok 1985 197: ok 1986 197: ok 1987 197: ok 1988 197: ok 1989 197: ok 1990 197: ok 1991 197: ok 1992 197: ok 1993 197: ok 1994 197: ok 1995 197: ok 1996 197: ok 1997 197: ok 1998 197: ok 1999 197: ok 2000 197: ok 2001 197: ok 2002 197: ok 2003 197: ok 2004 197: ok 2005 197: ok 2006 197: ok 2007 197: ok 2008 197: ok 2009 197: ok 2010 197: ok 2011 197: ok 2012 197: ok 2013 197: ok 2014 197: ok 2015 197: ok 2016 197: ok 2017 197: ok 2018 197: ok 2019 197: ok 2020 197: ok 2021 197: ok 2022 197: ok 2023 197: ok 2024 197: ok 2025 197: ok 2026 197: ok 2027 197: ok 2028 197: ok 2029 197: ok 2030 197: ok 2031 197: ok 2032 197: ok 2033 197: ok 2034 197: ok 2035 197: ok 2036 197: ok 2037 197: ok 2038 197: ok 2039 197: ok 2040 197: ok 2041 197: ok 2042 197: ok 2043 197: ok 2044 197: ok 2045 197: ok 2046 197: ok 2047 197: ok 2048 197: ok 2049 197: ok 2050 197: ok 2051 197: ok 2052 197: ok 2053 197: ok 2054 197: ok 2055 197: ok 2056 197: ok 2057 197: ok 2058 197: ok 2059 197: ok 2060 197: ok 2061 197: ok 2062 197: ok 2063 197: ok 2064 197: ok 2065 197: ok 2066 197: ok 2067 197: ok 2068 197: ok 2069 197: ok 2070 197: ok 2071 197: ok 2072 197: ok 2073 197: ok 2074 197: ok 2075 197: ok 2076 197: ok 2077 197: ok 2078 197: ok 2079 197: ok 2080 197: ok 2081 197: ok 2082 197: ok 2083 197: ok 2084 197: ok 2085 197: ok 2086 197: ok 2087 197: ok 2088 197: ok 2089 197: ok 2090 197: ok 2091 197: ok 2092 197: ok 2093 197: ok 2094 197: ok 2095 197: ok 2096 197: ok 2097 197: ok 2098 197: ok 2099 197: ok 2100 197: ok 2101 197: ok 2102 197: ok 2103 197: ok 2104 197: ok 2105 197: ok 2106 197: ok 2107 197: ok 2108 197: ok 2109 197: ok 2110 197: ok 2111 197: ok 2112 197: ok 2113 197: ok 2114 197: ok 2115 197: ok 2116 197: ok 2117 197: ok 2118 197: ok 2119 197: ok 2120 197: ok 2121 197: ok 2122 197: ok 2123 197: ok 2124 197: ok 2125 197: ok 2126 197: ok 2127 197: ok 2128 197: ok 2129 197: ok 2130 197: ok 2131 197: ok 2132 197: ok 2133 197: ok 2134 197: ok 2135 197: ok 2136 197: ok 2137 197: ok 2138 197: ok 2139 197: ok 2140 197: ok 2141 197: ok 2142 197: ok 2143 197: ok 2144 197: ok 2145 197: ok 2146 197: ok 2147 197: ok 2148 197: ok 2149 197: ok 2150 197: ok 2151 197: ok 2152 197: ok 2153 197: ok 2154 197: ok 2155 197: ok 2156 197: ok 2157 197: ok 2158 197: ok 2159 197: ok 2160 197: ok 2161 197: ok 2162 197: ok 2163 197: ok 2164 197: ok 2165 197: ok 2166 197: ok 2167 197: ok 2168 197: ok 2169 197: ok 2170 197: ok 2171 197: ok 2172 197: ok 2173 197: ok 2174 197: ok 2175 197: ok 2176 197: ok 2177 197: ok 2178 197: ok 2179 197: ok 2180 197: ok 2181 197: ok 2182 197: ok 2183 197: ok 2184 197: ok 2185 197: ok 2186 197: ok 2187 197: ok 2188 197: ok 2189 197: ok 2190 197: ok 2191 197: ok 2192 197: ok 2193 197: ok 2194 197: ok 2195 197: ok 2196 197: ok 2197 197: ok 2198 197: ok 2199 197: ok 2200 197: ok 2201 197: ok 2202 197: ok 2203 197: ok 2204 197: ok 2205 197: ok 2206 197: ok 2207 197: ok 2208 197: ok 2209 197: ok 2210 197: ok 2211 197: ok 2212 197: ok 2213 197: ok 2214 197: ok 2215 197: ok 2216 197: ok 2217 197: ok 2218 197: ok 2219 197: ok 2220 197: ok 2221 197: ok 2222 197: ok 2223 197: ok 2224 197: ok 2225 197: ok 2226 197: ok 2227 197: ok 2228 197: ok 2229 197: ok 2230 197: ok 2231 197: ok 2232 197: ok 2233 197: ok 2234 197: ok 2235 197: ok 2236 197: ok 2237 197: ok 2238 197: ok 2239 197: ok 2240 197: ok 2241 197: ok 2242 197: ok 2243 197: ok 2244 197: ok 2245 197: ok 2246 197: ok 2247 197: ok 2248 197: ok 2249 197: ok 2250 197: ok 2251 197: ok 2252 197: ok 2253 197: ok 2254 197: ok 2255 197: ok 2256 197: ok 2257 197: ok 2258 197: ok 2259 197: ok 2260 197: ok 2261 197: ok 2262 197: ok 2263 197: ok 2264 197: ok 2265 197: ok 2266 197: ok 2267 197: ok 2268 197: ok 2269 197: ok 2270 197: ok 2271 197: ok 2272 197: ok 2273 197: ok 2274 197: ok 2275 197: ok 2276 197: ok 2277 197: ok 2278 197: ok 2279 197: ok 2280 197: ok 2281 197: ok 2282 197: ok 2283 197: ok 2284 197: ok 2285 197: ok 2286 197: ok 2287 197: ok 2288 197: ok 2289 197: ok 2290 197: ok 2291 197: ok 2292 197: ok 2293 197: ok 2294 197: ok 2295 197: ok 2296 197: ok 2297 197: ok 2298 197: ok 2299 197: ok 2300 197: ok 2301 197: ok 2302 197: ok 2303 197: ok 2304 197: ok 2305 197: ok 2306 197: ok 2307 197: ok 2308 197: ok 2309 197: ok 2310 197: ok 2311 197: ok 2312 197: ok 2313 197: ok 2314 197: ok 2315 197: ok 2316 197: ok 2317 197: ok 2318 197: ok 2319 197: ok 2320 197: ok 2321 197: ok 2322 197: ok 2323 197: ok 2324 197: ok 2325 197: ok 2326 197: ok 2327 197: ok 2328 197: ok 2329 197: ok 2330 197: ok 2331 197: ok 2332 197: ok 2333 197: ok 2334 197: ok 2335 197: ok 2336 197: ok 2337 197: ok 2338 197: ok 2339 197: ok 2340 197: ok 2341 197: ok 2342 197: ok 2343 197: ok 2344 197: ok 2345 197: ok 2346 197: ok 2347 197: ok 2348 197: ok 2349 197: ok 2350 197: ok 2351 197: ok 2352 197: ok 2353 197: ok 2354 197: ok 2355 197: ok 2356 197: ok 2357 197: ok 2358 197: ok 2359 197: ok 2360 197: ok 2361 197: ok 2362 197: ok 2363 197: ok 2364 197: ok 2365 197: ok 2366 197: ok 2367 197: ok 2368 197: ok 2369 197: ok 2370 197: ok 2371 197: ok 2372 197: ok 2373 197: ok 2374 197: ok 2375 197: ok 2376 197: ok 2377 197: ok 2378 197: ok 2379 197: ok 2380 197: ok 2381 197: ok 2382 197: ok 2383 197: ok 2384 197: ok 2385 197: ok 2386 197: ok 2387 197: ok 2388 197: ok 2389 197: ok 2390 197: ok 2391 197: ok 2392 197: ok 2393 197: ok 2394 197: ok 2395 197: ok 2396 197: ok 2397 197: ok 2398 197: ok 2399 197: ok 2400 197: ok 2401 197: ok 2402 197: ok 2403 197: ok 2404 197: ok 2405 197: ok 2406 197: ok 2407 197: ok 2408 197: ok 2409 197: ok 2410 197: ok 2411 197: ok 2412 197: ok 2413 197: ok 2414 197: ok 2415 197: ok 2416 197: ok 2417 197: ok 2418 197: ok 2419 197: ok 2420 197: ok 2421 197: ok 2422 197: ok 2423 197: ok 2424 197: ok 2425 197: ok 2426 197: ok 2427 197: ok 2428 197: ok 2429 197: ok 2430 197: ok 2431 197: ok 2432 197: ok 2433 197: ok 2434 197: ok 2435 197: ok 2436 197: ok 2437 197: ok 2438 197: ok 2439 197: ok 2440 197: ok 2441 197: ok 2442 197: ok 2443 197: ok 2444 197: ok 2445 197: ok 2446 197: ok 2447 197: ok 2448 197: ok 2449 197: ok 2450 197: ok 2451 197: ok 2452 197: ok 2453 197: ok 2454 197: ok 2455 197: ok 2456 197: ok 2457 197: ok 2458 197: ok 2459 197: ok 2460 197: ok 2461 197: ok 2462 197: ok 2463 197: ok 2464 197: ok 2465 197: ok 2466 197: ok 2467 197: ok 2468 197: ok 2469 197: ok 2470 197: ok 2471 197: ok 2472 197: ok 2473 197: ok 2474 197: ok 2475 197: ok 2476 197: ok 2477 197: ok 2478 197: ok 2479 197: ok 2480 197: ok 2481 197: ok 2482 197: ok 2483 197: ok 2484 197: ok 2485 197: ok 2486 197: ok 2487 197: ok 2488 197: ok 2489 197: ok 2490 197: ok 2491 197: ok 2492 197: ok 2493 197: ok 2494 197: ok 2495 197: ok 2496 197: ok 2497 197: ok 2498 197: ok 2499 197: ok 2500 197: ok 2501 197: ok 2502 197: ok 2503 197: ok 2504 197: ok 2505 197: ok 2506 197: ok 2507 197: ok 2508 197: ok 2509 197: ok 2510 197: ok 2511 197: ok 2512 197: ok 2513 197: ok 2514 197: ok 2515 197: ok 2516 197: ok 2517 197: ok 2518 197: ok 2519 197: ok 2520 197: ok 2521 197: ok 2522 197: ok 2523 197: ok 2524 197: ok 2525 197: ok 2526 197: ok 2527 197: ok 2528 197: ok 2529 197: ok 2530 197: ok 2531 197: ok 2532 197: ok 2533 197: ok 2534 197: ok 2535 197: ok 2536 197: ok 2537 197: ok 2538 197: ok 2539 197: ok 2540 197: ok 2541 197: ok 2542 197: ok 2543 197: ok 2544 197: ok 2545 197: ok 2546 197: ok 2547 197: ok 2548 197: ok 2549 197: ok 2550 197: ok 2551 197: ok 2552 197: ok 2553 197: ok 2554 197: ok 2555 197: ok 2556 197: ok 2557 197: ok 2558 197: ok 2559 197: ok 2560 197: ok 2561 197: ok 2562 197: ok 2563 197: ok 2564 197: ok 2565 197: ok 2566 197: ok 2567 197: ok 2568 197: ok 2569 197: ok 2570 197: ok 2571 197: ok 2572 197: ok 2573 197: ok 2574 197: ok 2575 197: ok 2576 197: ok 2577 197: ok 2578 197: ok 2579 197: ok 2580 197: ok 2581 197: ok 2582 197: ok 2583 197: ok 2584 197: ok 2585 197: ok 2586 197: ok 2587 197: ok 2588 197: ok 2589 197: ok 2590 197: ok 2591 197: ok 2592 197: ok 2593 197: ok 2594 197: ok 2595 197: ok 2596 197: ok 2597 197: ok 2598 197: ok 2599 197: ok 2600 197: ok 2601 197: ok 2602 197: ok 2603 197: ok 2604 197: ok 2605 197: ok 2606 197: ok 2607 197: ok 2608 197: ok 2609 197: ok 2610 197: ok 2611 197: ok 2612 197: ok 2613 197: ok 2614 197: ok 2615 197: ok 2616 197: ok 2617 197: ok 2618 197: ok 2619 197: ok 2620 197: ok 2621 197: ok 2622 197: ok 2623 197: ok 2624 197: ok 2625 197: ok 2626 197: ok 2627 197: ok 2628 197: ok 2629 197: ok 2630 197: ok 2631 197: ok 2632 197: ok 2633 197: ok 2634 197: ok 2635 197: ok 2636 197: ok 2637 197: ok 2638 197: ok 2639 197: ok 2640 197: ok 2641 197: ok 2642 197: ok 2643 197: ok 2644 197: ok 2645 197: ok 2646 197: ok 2647 197: ok 2648 197: ok 2649 197: ok 2650 197: ok 2651 197: ok 2652 197: ok 2653 197: ok 2654 197: ok 2655 197: ok 2656 197: ok 2657 197: ok 2658 197: ok 2659 197: ok 2660 197: ok 2661 197: ok 2662 197: ok 2663 197: ok 2664 197: ok 2665 197: ok 2666 197: ok 2667 197: ok 2668 197: ok 2669 197: ok 2670 197: ok 2671 197: ok 2672 197: ok 2673 197: ok 2674 197: ok 2675 197: ok 2676 197: ok 2677 197: ok 2678 197: ok 2679 197: ok 2680 197: ok 2681 197: ok 2682 197: ok 2683 197: ok 2684 197: ok 2685 197: ok 2686 197: ok 2687 197: ok 2688 197: ok 2689 197: ok 2690 197: ok 2691 197: ok 2692 197: ok 2693 197: ok 2694 197: ok 2695 197: ok 2696 197: ok 2697 197: ok 2698 197: ok 2699 197: ok 2700 197: ok 2701 197: ok 2702 197: ok 2703 197: ok 2704 197: ok 2705 197: ok 2706 197: ok 2707 197: ok 2708 197: ok 2709 197: ok 2710 197: ok 2711 197: ok 2712 197: ok 2713 197: ok 2714 197: ok 2715 197: ok 2716 197: ok 2717 197: ok 2718 197: ok 2719 197: ok 2720 197: ok 2721 197: ok 2722 197: ok 2723 197: ok 2724 197: ok 2725 197: ok 2726 197: ok 2727 197: ok 2728 197: ok 2729 197: ok 2730 197: ok 2731 197: ok 2732 197: ok 2733 197: ok 2734 197: ok 2735 197: ok 2736 197: ok 2737 197: ok 2738 197: ok 2739 197: ok 2740 197: ok 2741 197: ok 2742 197: ok 2743 197: ok 2744 197: ok 2745 197: ok 2746 197: ok 2747 197: ok 2748 197: ok 2749 197: ok 2750 197: ok 2751 197: ok 2752 197: ok 2753 197: ok 2754 197: ok 2755 197: ok 2756 197: ok 2757 197: ok 2758 197: ok 2759 197: ok 2760 197: ok 2761 197: ok 2762 197: ok 2763 197: ok 2764 197: ok 2765 197: ok 2766 197: ok 2767 197: ok 2768 197: ok 2769 197: ok 2770 197: ok 2771 197: ok 2772 197: ok 2773 197: ok 2774 197: ok 2775 197: ok 2776 197: ok 2777 197: ok 2778 197: ok 2779 197: ok 2780 197: ok 2781 197: ok 2782 197: ok 2783 197: ok 2784 197: ok 2785 197: ok 2786 197: ok 2787 197: ok 2788 197: ok 2789 197: ok 2790 197: ok 2791 197: ok 2792 197: ok 2793 197: ok 2794 197: ok 2795 197: ok 2796 197: ok 2797 197: ok 2798 197: ok 2799 197: ok 2800 197: ok 2801 197: ok 2802 197: ok 2803 197: ok 2804 197: ok 2805 197: ok 2806 197: ok 2807 197: ok 2808 197: ok 2809 197: ok 2810 197: ok 2811 197: ok 2812 197: ok 2813 197: ok 2814 197: ok 2815 197: ok 2816 197: ok 2817 197: ok 2818 197: ok 2819 197: ok 2820 197: ok 2821 197: ok 2822 197: ok 2823 197: ok 2824 197: ok 2825 197: ok 2826 197: ok 2827 197: ok 2828 197: ok 2829 197: ok 2830 197: ok 2831 197: ok 2832 197: ok 2833 197: ok 2834 197: ok 2835 197: ok 2836 197: ok 2837 197: ok 2838 197: ok 2839 197: ok 2840 197: ok 2841 197: ok 2842 197: ok 2843 197: ok 2844 197: ok 2845 197: ok 2846 197: ok 2847 197: ok 2848 197: ok 2849 197: ok 2850 197: ok 2851 197: ok 2852 197: ok 2853 197: ok 2854 197: ok 2855 197: ok 2856 197: ok 2857 197: ok 2858 197: ok 2859 197: ok 2860 197: ok 2861 197: ok 2862 197: ok 2863 197: ok 2864 197: ok 2865 197: ok 2866 197: ok 2867 197: ok 2868 197: ok 2869 197: ok 2870 197: ok 2871 197: ok 2872 197: ok 2873 197: ok 2874 197: ok 2875 197: ok 2876 197: ok 2877 197: ok 2878 197: ok 2879 197: ok 2880 197: ok 2881 197: ok 2882 197: ok 2883 197: ok 2884 197: ok 2885 197: ok 2886 197: ok 2887 197: ok 2888 197: ok 2889 197: ok 2890 197: ok 2891 197: ok 2892 197: ok 2893 197: ok 2894 197: ok 2895 197: ok 2896 197: ok 2897 197: ok 2898 197: ok 2899 197: ok 2900 197: ok 2901 197: ok 2902 197: ok 2903 197: ok 2904 197: ok 2905 197: ok 2906 197: ok 2907 197: ok 2908 197: ok 2909 197: ok 2910 197: ok 2911 197: ok 2912 197: ok 2913 197: ok 2914 197: ok 2915 197: ok 2916 197: ok 2917 197: ok 2918 197: ok 2919 197: ok 2920 197: ok 2921 197: ok 2922 197: ok 2923 197: ok 2924 197: ok 2925 197: ok 2926 197: ok 2927 197: ok 2928 197: ok 2929 197: ok 2930 197: ok 2931 197: ok 2932 197: ok 2933 197: ok 2934 197: ok 2935 197: ok 2936 197: ok 2937 197: ok 2938 197: ok 2939 197: ok 2940 197: ok 2941 197: ok 2942 197: ok 2943 197: ok 2944 197: ok 2945 197: ok 2946 197: ok 2947 197: ok 2948 197: ok 2949 197: ok 2950 197: ok 2951 197: ok 2952 197: ok 2953 197: ok 2954 197: ok 2955 197: ok 2956 197: ok 2957 197: ok 2958 197: ok 2959 197: ok 2960 197: ok 2961 197: ok 2962 197: ok 2963 197: ok 2964 197: ok 2965 197: ok 2966 197: ok 2967 197: ok 2968 197: ok 2969 197: ok 2970 197: ok 2971 197: ok 2972 197: ok 2973 197: ok 2974 197: ok 2975 197: ok 2976 197: ok 2977 197: ok 2978 197: ok 2979 197: ok 2980 197: ok 2981 197: ok 2982 197: ok 2983 197: ok 2984 197: ok 2985 197: ok 2986 197: ok 2987 197: ok 2988 197: ok 2989 197: ok 2990 197: ok 2991 197: ok 2992 197: ok 2993 197: ok 2994 197: ok 2995 197: ok 2996 197: ok 2997 197: ok 2998 197: ok 2999 197: ok 3000 197: ok 3001 197: ok 3002 197: ok 3003 197: ok 3004 197: ok 3005 197: ok 3006 197: ok 3007 197: ok 3008 197: ok 3009 197: ok 3010 197: ok 3011 197: ok 3012 197: ok 3013 197: ok 3014 197: ok 3015 197: ok 3016 197: ok 3017 197: ok 3018 197: ok 3019 197: ok 3020 197: ok 3021 197: ok 3022 197: ok 3023 197: ok 3024 197: ok 3025 197: ok 3026 197: ok 3027 197: ok 3028 197: ok 3029 197: ok 3030 197: ok 3031 197: ok 3032 197: ok 3033 197: ok 3034 197: ok 3035 197: ok 3036 197: ok 3037 197: ok 3038 197: ok 3039 197: ok 3040 197: ok 3041 197: ok 3042 197: ok 3043 197: ok 3044 197: ok 3045 197: ok 3046 197: ok 3047 197: ok 3048 197: ok 3049 197: ok 3050 197: ok 3051 197: ok 3052 197: ok 3053 197: ok 3054 197: ok 3055 197: ok 3056 197: ok 3057 197: ok 3058 197: ok 3059 197: ok 3060 197: ok 3061 197: ok 3062 197: ok 3063 197: ok 3064 197: ok 3065 197: ok 3066 197: ok 3067 197: ok 3068 197: ok 3069 197: ok 3070 197: ok 3071 197: ok 3072 197: ok 3073 197: ok 3074 197: ok 3075 197: ok 3076 197: ok 3077 197: ok 3078 197: ok 3079 197: ok 3080 197: ok 3081 197: ok 3082 197: ok 3083 197: ok 3084 197: ok 3085 197: ok 3086 197: ok 3087 197: ok 3088 197: ok 3089 197: ok 3090 197: ok 3091 197: ok 3092 197: ok 3093 197: ok 3094 197: ok 3095 197: ok 3096 197: ok 3097 197: ok 3098 197: ok 3099 197: ok 3100 197: ok 3101 197: ok 3102 197: ok 3103 197: ok 3104 197: ok 3105 197: ok 3106 197: ok 3107 197: ok 3108 197: ok 3109 197: ok 3110 197: ok 3111 197: ok 3112 197: ok 3113 197: ok 3114 197: ok 3115 197: ok 3116 197: ok 3117 197: ok 3118 197: ok 3119 197: ok 3120 197: ok 3121 197: ok 3122 197: ok 3123 197: ok 3124 197: ok 3125 197: ok 3126 197: ok 3127 197: ok 3128 197: ok 3129 197: ok 3130 197: ok 3131 197: ok 3132 197: ok 3133 197: ok 3134 197: ok 3135 197: ok 3136 197: ok 3137 197: ok 3138 197: ok 3139 197: ok 3140 197: ok 3141 197: ok 3142 197: ok 3143 197: ok 3144 197: ok 3145 197: ok 3146 197: ok 3147 197: ok 3148 197: ok 3149 197: ok 3150 197: ok 3151 197: ok 3152 197: ok 3153 197: ok 3154 197: ok 3155 197: ok 3156 197: ok 3157 197: ok 3158 197: ok 3159 197: ok 3160 197: ok 3161 197: ok 3162 197: ok 3163 197: ok 3164 197: ok 3165 197: ok 3166 197: ok 3167 197: ok 3168 197: ok 3169 197: ok 3170 197: ok 3171 197: ok 3172 197: ok 3173 197: ok 3174 197: ok 3175 197: ok 3176 197: ok 3177 197: ok 3178 197: ok 3179 197: ok 3180 197: ok 3181 197: ok 3182 197: ok 3183 197: ok 3184 197: ok 3185 197: ok 3186 197: ok 3187 197: ok 3188 197: ok 3189 197: ok 3190 197: ok 3191 197: ok 3192 197: ok 3193 197: ok 3194 197: ok 3195 197: ok 3196 197: ok 3197 197: ok 3198 197: ok 3199 197: ok 3200 197: ok 3201 197: ok 3202 197: ok 3203 197: ok 3204 197: ok 3205 197: ok 3206 197: ok 3207 197: ok 3208 197: ok 3209 197: ok 3210 197: ok 3211 197: ok 3212 197: ok 3213 197: ok 3214 197: ok 3215 197: ok 3216 197: ok 3217 197: ok 3218 197: ok 3219 197: ok 3220 197: ok 3221 197: ok 3222 197: ok 3223 197: ok 3224 197: ok 3225 197: ok 3226 197: ok 3227 197: ok 3228 197: ok 3229 197: ok 3230 197: ok 3231 197: ok 3232 197: ok 3233 197: ok 3234 197: ok 3235 197: ok 3236 197: ok 3237 197: ok 3238 197: ok 3239 197: ok 3240 197: ok 3241 197: ok 3242 197: ok 3243 197: ok 3244 197: ok 3245 197: ok 3246 197: ok 3247 197: ok 3248 197: ok 3249 197: ok 3250 197: ok 3251 197: ok 3252 197: ok 3253 197: ok 3254 197: ok 3255 197: ok 3256 197: ok 3257 197: ok 3258 197: ok 3259 197: ok 3260 197: ok 3261 197: ok 3262 197: ok 3263 197: ok 3264 197: ok 3265 197: ok 3266 197: ok 3267 197: ok 3268 197: ok 3269 197: ok 3270 197: ok 3271 197: ok 3272 197: ok 3273 197: ok 3274 197: ok 3275 197: ok 3276 197: ok 3277 197: ok 3278 197: ok 3279 197: ok 3280 197: ok 3281 197: ok 3282 197: ok 3283 197: ok 3284 197: ok 3285 197: ok 3286 197: ok 3287 197: ok 3288 197: ok 3289 197: ok 3290 197: ok 3291 197: ok 3292 197: ok 3293 197: ok 3294 197: ok 3295 197: ok 3296 197: ok 3297 197: ok 3298 197: ok 3299 197: ok 3300 197: ok 3301 197: ok 3302 197: ok 3303 197: ok 3304 197: ok 3305 197: ok 3306 197: ok 3307 197: ok 3308 197: ok 3309 197: ok 3310 197: ok 3311 197: ok 3312 197: ok 3313 197: ok 3314 197: ok 3315 197: ok 3316 197: ok 3317 197: ok 3318 197: ok 3319 197: ok 3320 197: ok 3321 197: ok 3322 197: ok 3323 197: ok 3324 197: ok 3325 197: ok 3326 197: ok 3327 197: ok 3328 197: ok 3329 197: ok 3330 197: ok 3331 197: ok 3332 197: ok 3333 197: ok 3334 197: ok 3335 197: ok 3336 197: ok 3337 197: ok 3338 197: ok 3339 197: ok 3340 197: ok 3341 197: ok 3342 197: ok 3343 197: ok 3344 197: ok 3345 197: ok 3346 197: ok 3347 197: ok 3348 197: ok 3349 197: ok 3350 197: ok 3351 197: ok 3352 197: ok 3353 197: ok 3354 197: ok 3355 197: ok 3356 197: ok 3357 197: ok 3358 197: ok 3359 197: ok 3360 197: ok 3361 197: ok 3362 197: ok 3363 197: ok 3364 197: ok 3365 197: ok 3366 197: ok 3367 197: ok 3368 197: ok 3369 197: ok 3370 197: ok 3371 197: ok 3372 197: ok 3373 197: ok 3374 197: ok 3375 197: ok 3376 197: ok 3377 197: ok 3378 197: ok 3379 197: ok 3380 197: ok 3381 197: ok 3382 197: ok 3383 197: ok 3384 197: ok 3385 197: ok 3386 197: ok 3387 197: ok 3388 197: ok 3389 197: ok 3390 197: ok 3391 197: ok 3392 197: ok 3393 197: ok 3394 197: ok 3395 197: ok 3396 197: ok 3397 197: ok 3398 197: ok 3399 197: ok 3400 197: ok 3401 197: ok 3402 197: ok 3403 197: ok 3404 197: ok 3405 197: ok 3406 197: ok 3407 197: ok 3408 197: ok 3409 197: ok 3410 197: ok 3411 197: ok 3412 197: ok 3413 197: ok 3414 197: ok 3415 197: ok 3416 197: ok 3417 197: ok 3418 197: ok 3419 197: ok 3420 197: ok 3421 197: ok 3422 197: ok 3423 197: ok 3424 197: ok 3425 197: ok 3426 197: ok 3427 197: ok 3428 197: ok 3429 197: ok 3430 197: ok 3431 197: ok 3432 197: ok 3433 197: ok 3434 197: ok 3435 197: ok 3436 197: ok 3437 197: ok 3438 197: ok 3439 197: ok 3440 197: ok 3441 197: ok 3442 197: ok 3443 197: ok 3444 197: ok 3445 197: ok 3446 197: ok 3447 197: ok 3448 197: ok 3449 197: ok 3450 197: ok 3451 197: ok 3452 197: ok 3453 197: ok 3454 197: ok 3455 197: ok 3456 197: ok 3457 197: ok 3458 197: ok 3459 197: ok 3460 197: ok 3461 197: ok 3462 197: ok 3463 197: ok 3464 197: ok 3465 197: ok 3466 197: ok 3467 197: ok 3468 197: ok 3469 197: ok 3470 197: ok 3471 197: ok 3472 197: ok 3473 197: ok 3474 197: ok 3475 197: ok 3476 197: ok 3477 197: ok 3478 197: ok 3479 197: ok 3480 197: ok 3481 197: ok 3482 197: ok 3483 197: ok 3484 197: ok 3485 197: ok 3486 197: ok 3487 197: ok 3488 197: ok 3489 197: ok 3490 197: ok 3491 197: ok 3492 197: ok 3493 197: ok 3494 197: ok 3495 197: ok 3496 197: ok 3497 197: ok 3498 197: ok 3499 197: ok 3500 197: ok 3501 197: ok 3502 197: ok 3503 197: ok 3504 197: ok 3505 197: ok 3506 197: ok 3507 197: ok 3508 197: ok 3509 197: ok 3510 197: ok 3511 197: ok 3512 197: ok 3513 197: ok 3514 197: ok 3515 197: ok 3516 197: ok 3517 197: ok 3518 197: ok 3519 197: ok 3520 197: ok 3521 197: ok 3522 197: ok 3523 197: ok 3524 197: ok 3525 197: ok 3526 197: ok 3527 197: ok 3528 197: ok 3529 197: ok 3530 197: ok 3531 197: ok 3532 197: ok 3533 197: ok 3534 197: ok 3535 197: ok 3536 197: ok 3537 197: ok 3538 197: ok 3539 197: ok 3540 197: ok 3541 197: ok 3542 197: ok 3543 197: ok 3544 197: ok 3545 197: ok 3546 197: ok 3547 197: ok 3548 197: ok 3549 197: ok 3550 197: ok 3551 197: ok 3552 197: ok 3553 197: ok 3554 197: ok 3555 197: ok 3556 197: ok 3557 197: ok 3558 197: ok 3559 197: ok 3560 197: ok 3561 197: ok 3562 197: ok 3563 197: ok 3564 197: ok 3565 197: ok 3566 197: ok 3567 197: ok 3568 197: ok 3569 197: ok 3570 197: ok 3571 197: ok 3572 197: ok 3573 197: ok 3574 197: ok 3575 197: ok 3576 197: ok 3577 197: ok 3578 197: ok 3579 197: ok 3580 197: ok 3581 197: ok 3582 197: ok 3583 197: ok 3584 197: ok 3585 197: ok 3586 197: ok 3587 197: ok 3588 197: ok 3589 197: ok 3590 197: ok 3591 197: ok 3592 197: ok 3593 197: ok 3594 197: ok 3595 197: ok 3596 197: ok 3597 197: ok 3598 197: ok 3599 197: ok 3600 197: ok 3601 197: ok 3602 197: ok 3603 197: ok 3604 197: ok 3605 197: ok 3606 197: ok 3607 197: ok 3608 197: ok 3609 197: ok 3610 197: ok 3611 197: ok 3612 197: ok 3613 197: ok 3614 197: ok 3615 197: ok 3616 197: ok 3617 197: ok 3618 197: ok 3619 197: ok 3620 197: ok 3621 197: ok 3622 197: ok 3623 197: ok 3624 197: ok 3625 197: ok 3626 197: ok 3627 197: ok 3628 197: ok 3629 197: ok 3630 197: ok 3631 197: ok 3632 197: ok 3633 197: ok 3634 197: ok 3635 197: ok 3636 197: ok 3637 197: ok 3638 197: ok 3639 197: ok 3640 197: ok 3641 197: ok 3642 197: ok 3643 197: ok 3644 197: ok 3645 197: ok 3646 197: ok 3647 197: ok 3648 197: ok 3649 197: ok 3650 197: ok 3651 197: ok 3652 197: ok 3653 197: ok 3654 197: ok 3655 197: ok 3656 197: ok 3657 197: ok 3658 197: ok 3659 197: ok 3660 197: ok 3661 197: ok 3662 197: ok 3663 197: ok 3664 197: ok 3665 197: ok 3666 197: ok 3667 197: ok 3668 197: ok 3669 197: ok 3670 197: ok 3671 197: ok 3672 197: ok 3673 197: ok 3674 197: ok 3675 197: ok 3676 197: ok 3677 197: ok 3678 197: ok 3679 197: ok 3680 197: ok 3681 197: ok 3682 197: ok 3683 197: ok 3684 197: ok 3685 197: ok 3686 197: ok 3687 197: ok 3688 197: ok 3689 197: ok 3690 197: ok 3691 197: ok 3692 197: ok 3693 197: ok 3694 197: ok 3695 197: ok 3696 197: ok 3697 197: ok 3698 197: ok 3699 197: ok 3700 197: ok 3701 197: ok 3702 197: ok 3703 197: ok 3704 197: ok 3705 197: ok 3706 197: ok 3707 197: ok 3708 197: ok 3709 197: ok 3710 197: ok 3711 197: ok 3712 197: ok 3713 197: ok 3714 197: ok 3715 197: ok 3716 197: ok 3717 197: ok 3718 197: ok 3719 197: ok 3720 197: ok 3721 197: ok 3722 197: ok 3723 197: ok 3724 197: ok 3725 197: ok 3726 197: ok 3727 197: ok 3728 197: ok 3729 197: ok 3730 197: ok 3731 197: ok 3732 197: ok 3733 197: ok 3734 197: ok 3735 197: ok 3736 197: ok 3737 197: ok 3738 197: ok 3739 197: ok 3740 197: ok 3741 197: ok 3742 197: ok 3743 197: ok 3744 197: ok 3745 197: ok 3746 197: ok 3747 197: ok 3748 197: ok 3749 197: ok 3750 197: ok 3751 197: ok 3752 197: ok 3753 197: ok 3754 197: ok 3755 197: ok 3756 197: ok 3757 197: ok 3758 197: ok 3759 197: ok 3760 197: ok 3761 197: ok 3762 197: ok 3763 197: ok 3764 197: ok 3765 197: ok 3766 197: ok 3767 197: ok 3768 197: ok 3769 197: ok 3770 197: ok 3771 197: ok 3772 197: ok 3773 197: ok 3774 197: ok 3775 197: ok 3776 197: ok 3777 197: ok 3778 197: ok 3779 197: ok 3780 197: ok 3781 197: ok 3782 197: ok 3783 197: ok 3784 197: ok 3785 197: ok 3786 197: ok 3787 197: ok 3788 197: ok 3789 197: ok 3790 197: ok 3791 197: ok 3792 197: ok 3793 197: ok 3794 197: ok 3795 197: ok 3796 197: ok 3797 197: ok 3798 197: ok 3799 197: ok 3800 197: ok 3801 197: ok 3802 197: ok 3803 197: ok 3804 197: ok 3805 197: ok 3806 197: ok 3807 197: ok 3808 197: ok 3809 197: ok 3810 197: ok 3811 197: ok 3812 197: ok 3813 197: ok 3814 197: ok 3815 197: ok 3816 197: ok 3817 197: ok 3818 197: ok 3819 197: ok 3820 197: ok 3821 197: ok 3822 197: ok 3823 197: ok 3824 197: ok 3825 197: ok 3826 197: ok 3827 197: ok 3828 197: ok 3829 197: ok 3830 197: ok 3831 197: ok 3832 197: ok 3833 197: ok 3834 197: ok 3835 197: ok 3836 197: ok 3837 197: ok 3838 197: ok 3839 197: ok 3840 197: ok 3841 197: ok 3842 197: ok 3843 197: ok 3844 197: ok 3845 197: ok 3846 197: ok 3847 197: ok 3848 197: ok 3849 197: ok 3850 197: ok 3851 197: ok 3852 197: ok 3853 197: ok 3854 197: ok 3855 197: ok 3856 197: ok 3857 197: ok 3858 197: ok 3859 197: ok 3860 197: ok 3861 197: ok 3862 197: ok 3863 197: ok 3864 197: ok 3865 197: ok 3866 197: ok 3867 197: ok 3868 197: ok 3869 197: ok 3870 197: ok 3871 197: ok 3872 197: ok 3873 197: ok 3874 197: ok 3875 197: ok 3876 197: ok 3877 197: ok 3878 197: ok 3879 197: ok 3880 197: ok 3881 197: ok 3882 197: ok 3883 197: ok 3884 197: ok 3885 197: ok 3886 197: ok 3887 197: ok 3888 197: ok 3889 197: ok 3890 197: ok 3891 197: ok 3892 197: ok 3893 197: ok 3894 197: ok 3895 197: ok 3896 197: ok 3897 197: ok 3898 197: ok 3899 197: ok 3900 197: ok 3901 197: ok 3902 197: ok 3903 197: ok 3904 197: ok 3905 197: ok 3906 197: ok 3907 197: ok 3908 197: ok 3909 197: ok 3910 197: ok 3911 197: ok 3912 197: ok 3913 197: ok 3914 197: ok 3915 197: ok 3916 197: ok 3917 197: ok 3918 197: ok 3919 197: ok 3920 197: ok 3921 197: ok 3922 197: ok 3923 197: ok 3924 197: ok 3925 197: ok 3926 197: ok 3927 197: ok 3928 197: ok 3929 197: ok 3930 197: ok 3931 197: ok 3932 197: ok 3933 197: ok 3934 197: ok 3935 197: ok 3936 197: ok 3937 197: ok 3938 197: ok 3939 197: ok 3940 197: ok 3941 197: ok 3942 197: ok 3943 197: ok 3944 197: ok 3945 197: ok 3946 197: ok 3947 197: ok 3948 197: ok 3949 197: ok 3950 197: ok 3951 197: ok 3952 197: ok 3953 197: ok 3954 197: ok 3955 197: ok 3956 197: ok 3957 197: ok 3958 197: ok 3959 197: ok 3960 197: ok 3961 197: ok 3962 197: ok 3963 197: ok 3964 197: ok 3965 197: ok 3966 197: ok 3967 197: ok 3968 197: ok 3969 197: ok 3970 197: ok 3971 197: ok 3972 197: ok 3973 197: ok 3974 197: ok 3975 197: ok 3976 197: ok 3977 197: ok 3978 197: ok 3979 197: ok 3980 197: ok 3981 197: ok 3982 197: ok 3983 197: ok 3984 197: ok 3985 197: ok 3986 197: ok 3987 197: ok 3988 197: ok 3989 197: ok 3990 197: ok 3991 197: ok 3992 197: ok 3993 197: ok 3994 197: ok 3995 197: ok 3996 197: ok 3997 197: ok 3998 197: ok 3999 197: ok 4000 197: ok 4001 197: ok 4002 197: ok 4003 197: ok 4004 197: ok 4005 197: ok 4006 197: ok 4007 197: ok 4008 197: ok 4009 197: ok 4010 197: ok 4011 197: ok 4012 197: ok 4013 197: ok 4014 197: ok 4015 197: ok 4016 197: ok 4017 197: ok 4018 197: ok 4019 197: ok 4020 197: ok 4021 197: ok 4022 197: ok 4023 197: ok 4024 197: ok 4025 197: ok 4026 197: ok 4027 197: ok 4028 197: ok 4029 197: ok 4030 197: ok 4031 197: ok 4032 197: ok 4033 197: ok 4034 197: ok 4035 197: ok 4036 197: ok 4037 197: ok 4038 197: ok 4039 197: ok 4040 197: ok 4041 197: ok 4042 197: ok 4043 197: ok 4044 197: ok 4045 197: ok 4046 197: ok 4047 197: ok 4048 197: ok 4049 197: ok 4050 197: ok 4051 197: ok 4052 197: ok 4053 197: ok 4054 197: ok 4055 197: ok 4056 197: ok 4057 197: ok 4058 197: ok 4059 197: ok 4060 197: ok 4061 197: ok 4062 197: ok 4063 197: ok 4064 197: ok 4065 197: ok 4066 197: ok 4067 197: ok 4068 197: ok 4069 197: ok 4070 197: ok 4071 197: ok 4072 197: ok 4073 197: ok 4074 197: ok 4075 197: ok 4076 197: ok 4077 197: ok 4078 197: ok 4079 197: ok 4080 197: ok 4081 197: ok 4082 197: ok 4083 197: ok 4084 197: ok 4085 197: ok 4086 197: ok 4087 197: ok 4088 197: ok 4089 197: ok 4090 197: ok 4091 197: ok 4092 197: ok 4093 197: ok 4094 197: ok 4095 197: ok 4096 197: ok 4097 197: ok 4098 197: ok 4099 197: ok 4100 197: ok 4101 197: ok 4102 197: ok 4103 197: ok 4104 197: ok 4105 197: ok 4106 197: ok 4107 197: ok 4108 197: ok 4109 197: ok 4110 197: ok 4111 197: ok 4112 197: ok 4113 197: ok 4114 197: ok 4115 197: ok 4116 197: ok 4117 197: ok 4118 197: ok 4119 197: ok 4120 197: ok 4121 197: ok 4122 197: ok 4123 197: ok 4124 197: ok 4125 197: ok 4126 197: ok 4127 197: ok 4128 197: ok 4129 197: ok 4130 197: ok 4131 197: ok 4132 197: ok 4133 197: ok 4134 197: ok 4135 197: ok 4136 197: ok 4137 197: ok 4138 197: ok 4139 197: ok 4140 197: ok 4141 197: ok 4142 197: ok 4143 197: ok 4144 197: ok 4145 197: ok 4146 197: ok 4147 197: ok 4148 197: ok 4149 197: ok 4150 197: ok 4151 197: ok 4152 197: ok 4153 197: ok 4154 197: ok 4155 197: ok 4156 197: ok 4157 197: ok 4158 197: ok 4159 197: ok 4160 197: ok 4161 197: ok 4162 197: ok 4163 197: ok 4164 197: ok 4165 197: ok 4166 197: ok 4167 197: ok 4168 197: ok 4169 197: ok 4170 197: ok 4171 197: ok 4172 197: ok 4173 197: ok 4174 197: ok 4175 197: ok 4176 197: ok 4177 197: ok 4178 197: ok 4179 197: ok 4180 197: ok 4181 197: ok 4182 197: ok 4183 197: ok 4184 197: ok 4185 197: ok 4186 197: ok 4187 197: ok 4188 197: ok 4189 197: ok 4190 197: ok 4191 197: ok 4192 197: ok 4193 197: ok 4194 197: ok 4195 197: ok 4196 197: ok 4197 197: ok 4198 197: ok 4199 197: ok 4200 197: ok 4201 197: ok 4202 197: ok 4203 197: ok 4204 197: ok 4205 197: ok 4206 197: ok 4207 197: ok 4208 197: ok 4209 197: ok 4210 197: ok 4211 197: ok 4212 197: ok 4213 197: ok 4214 197: ok 4215 197: ok 4216 197: ok 4217 197: ok 4218 197: ok 4219 197: ok 4220 197: ok 4221 197: ok 4222 197: ok 4223 197: ok 4224 197: ok 4225 197: ok 4226 197: ok 4227 197: ok 4228 197: ok 4229 197: ok 4230 197: ok 4231 197: ok 4232 197: ok 4233 197: ok 4234 197: ok 4235 197: ok 4236 197: ok 4237 197: ok 4238 197: ok 4239 197: ok 4240 197: ok 4241 197: ok 4242 197: ok 4243 197: ok 4244 197: ok 4245 197: ok 4246 197: ok 4247 197: ok 4248 197: ok 4249 197: ok 4250 197: ok 4251 197: ok 4252 197: ok 4253 197: ok 4254 197: ok 4255 197: ok 4256 197: ok 4257 197: ok 4258 197: ok 4259 197: ok 4260 197: ok 4261 197: ok 4262 197: ok 4263 197: ok 4264 197: ok 4265 197: ok 4266 197: ok 4267 197: ok 4268 197: ok 4269 197: ok 4270 197: ok 4271 197: ok 4272 197: ok 4273 197: ok 4274 197: ok 4275 197: ok 4276 197: ok 4277 197: ok 4278 197: ok 4279 197: ok 4280 197: ok 4281 197: ok 4282 197: ok 4283 197: ok 4284 197: ok 4285 197: ok 4286 197: ok 4287 197: ok 4288 197: ok 4289 197: ok 4290 197: ok 4291 197: ok 4292 197: ok 4293 197: ok 4294 197: ok 4295 197: ok 4296 197: ok 4297 197: ok 4298 197: ok 4299 197: ok 4300 197: ok 4301 197: ok 4302 197: ok 4303 197: ok 4304 197: ok 4305 197: ok 4306 197: ok 4307 197: ok 4308 197: ok 4309 197: ok 4310 197: ok 4311 197: ok 4312 197: ok 4313 197: ok 4314 197: ok 4315 197: ok 4316 197: ok 4317 197: ok 4318 197: ok 4319 197: ok 4320 197: ok 4321 197: ok 4322 197: ok 4323 197: ok 4324 197: ok 4325 197: ok 4326 197: ok 4327 197: ok 4328 197: ok 4329 197: ok 4330 197: ok 4331 197: ok 4332 197: ok 4333 197: ok 4334 197: ok 4335 197: ok 4336 197: ok 4337 197: ok 4338 197: ok 4339 197: ok 4340 197: ok 4341 197: ok 4342 197: ok 4343 197: ok 4344 197: ok 4345 197: ok 4346 197: ok 4347 197: ok 4348 197: ok 4349 197: ok 4350 197: ok 4351 197: ok 4352 197: ok 4353 197: ok 4354 197: ok 4355 197: ok 4356 197: ok 4357 197: ok 4358 197: ok 4359 197: ok 4360 197: ok 4361 197: ok 4362 197: ok 4363 197: ok 4364 197: ok 4365 197: ok 4366 197: ok 4367 197: ok 4368 197: ok 4369 197: ok 4370 197: ok 4371 197: ok 4372 197: ok 4373 197: ok 4374 197: ok 4375 197: ok 4376 197: ok 4377 197: ok 4378 197: ok 4379 197: ok 4380 197: ok 4381 197: ok 4382 197: ok 4383 197: ok 4384 197: ok 4385 197: ok 4386 197: ok 4387 197: ok 4388 197: ok 4389 197: ok 4390 197: ok 4391 197: ok 4392 197: ok 4393 197: ok 4394 197: ok 4395 197: ok 4396 197: ok 4397 197: ok 4398 197: ok 4399 197: ok 4400 197: ok 4401 197: ok 4402 197: ok 4403 197: ok 4404 197: ok 4405 197: ok 4406 197: ok 4407 197: ok 4408 197: ok 4409 197: ok 4410 197: ok 4411 197: ok 4412 197: ok 4413 197: ok 4414 197: ok 4415 197: ok 4416 197: ok 4417 197: ok 4418 197: ok 4419 197: ok 4420 197: ok 4421 197: ok 4422 197: ok 4423 197: ok 4424 197: ok 4425 197: ok 4426 197: ok 4427 197: ok 4428 197: ok 4429 197: ok 4430 197: ok 4431 197: ok 4432 197: ok 4433 197: ok 4434 197: ok 4435 197: ok 4436 197: ok 4437 197: ok 4438 197: ok 4439 197: ok 4440 197: ok 4441 197: ok 4442 197: ok 4443 197: ok 4444 197: ok 4445 197: ok 4446 197: ok 4447 197: ok 4448 197: ok 4449 197: ok 4450 197: ok 4451 197: ok 4452 197: ok 4453 197: ok 4454 197: ok 4455 197: ok 4456 197: ok 4457 197: ok 4458 197: ok 4459 197: ok 4460 197: ok 4461 197: ok 4462 197: ok 4463 197: ok 4464 197: ok 4465 197: ok 4466 197: ok 4467 197: ok 4468 197: ok 4469 197: ok 4470 197: ok 4471 197: ok 4472 197: ok 4473 197: ok 4474 197: ok 4475 197: ok 4476 197: ok 4477 197: ok 4478 197: ok 4479 197: ok 4480 197: ok 4481 197: ok 4482 197: ok 4483 197: ok 4484 197: ok 4485 197: ok 4486 197: ok 4487 197: ok 4488 197: ok 4489 197: ok 4490 197: ok 4491 197: ok 4492 197: ok 4493 197: ok 4494 197: ok 4495 197: ok 4496 197: ok 4497 197: ok 4498 197: ok 4499 197: ok 4500 197: ok 4501 197: ok 4502 197: ok 4503 197: ok 4504 197: ok 4505 197: ok 4506 197: ok 4507 197: ok 4508 197: ok 4509 197: ok 4510 197: ok 4511 197: ok 4512 197: ok 4513 197: ok 4514 197: ok 4515 197: ok 4516 197: ok 4517 197: ok 4518 197: ok 4519 197: ok 4520 197: ok 4521 197: ok 4522 197: ok 4523 197: ok 4524 197: ok 4525 197: ok 4526 197: ok 4527 197: ok 4528 197: ok 4529 197: ok 4530 197: ok 4531 197: ok 4532 197: ok 4533 197: ok 4534 197: ok 4535 197: ok 4536 197: ok 4537 197: ok 4538 197: ok 4539 197: ok 4540 197: ok 4541 197: ok 4542 197: ok 4543 197: ok 4544 197: ok 4545 197: ok 4546 197: ok 4547 197: ok 4548 197: ok 4549 197: ok 4550 197: ok 4551 197: ok 4552 197: ok 4553 197: ok 4554 197: ok 4555 197: ok 4556 197: ok 4557 197: ok 4558 197: ok 4559 197: ok 4560 197: ok 4561 197: ok 4562 197: ok 4563 197: ok 4564 197: ok 4565 197: ok 4566 197: ok 4567 197: ok 4568 197: ok 4569 197: ok 4570 197: ok 4571 197: ok 4572 197: ok 4573 197: ok 4574 197: ok 4575 197: ok 4576 197: ok 4577 197: ok 4578 197: ok 4579 197: ok 4580 197: ok 4581 197: ok 4582 197: ok 4583 197: ok 4584 197: ok 4585 197: ok 4586 197: ok 4587 197: ok 4588 197: ok 4589 197: ok 4590 197: ok 4591 197: ok 4592 197: ok 4593 197: ok 4594 197: ok 4595 197: ok 4596 197: ok 4597 197: ok 4598 197: ok 4599 197: ok 4600 197: ok 4601 197: ok 4602 197: ok 4603 197: ok 4604 197: ok 4605 197: ok 4606 197: ok 4607 197: ok 4608 197: ok 4609 197: ok 4610 197: ok 4611 197: ok 4612 197: ok 4613 197: ok 4614 197: ok 4615 197: ok 4616 197: ok 4617 197: ok 4618 197: ok 4619 197: ok 4620 197: ok 4621 197: ok 4622 197: ok 4623 197: ok 4624 197: ok 4625 197: ok 4626 197: ok 4627 197: ok 4628 197: ok 4629 197: ok 4630 197: ok 4631 197: ok 4632 197: ok 4633 197: ok 4634 197: ok 4635 197: ok 4636 197: ok 4637 197: ok 4638 197: ok 4639 197: ok 4640 197: ok 4641 197: ok 4642 197: ok 4643 197: ok 4644 197: ok 4645 197: ok 4646 197: ok 4647 197: ok 4648 197: ok 4649 197: ok 4650 197: ok 4651 197: ok 4652 197: ok 4653 197: ok 4654 197: ok 4655 197: ok 4656 197: ok 4657 197: ok 4658 197: ok 4659 197: ok 4660 197: ok 4661 197: ok 4662 197: ok 4663 197: ok 4664 197: ok 4665 197: ok 4666 197: ok 4667 197: ok 4668 197: ok 4669 197: ok 4670 197: ok 4671 197: ok 4672 197: ok 4673 197: ok 4674 197: ok 4675 197: ok 4676 197: ok 4677 197: ok 4678 197: ok 4679 197: ok 4680 197: ok 4681 197: ok 4682 197: ok 4683 197: ok 4684 197: ok 4685 197: ok 4686 197: ok 4687 197: ok 4688 197: ok 4689 197: ok 4690 197: ok 4691 197: ok 4692 197: ok 4693 197: ok 4694 197: ok 4695 197: ok 4696 197: ok 4697 197: ok 4698 197: ok 4699 197: ok 4700 197: ok 4701 197: ok 4702 197: ok 4703 197: ok 4704 197: ok 4705 197: ok 4706 197: ok 4707 197: ok 4708 197: ok 4709 197: ok 4710 197: ok 4711 197: ok 4712 197: ok 4713 197: ok 4714 197: ok 4715 197: ok 4716 197: ok 4717 197: ok 4718 197: ok 4719 197: ok 4720 197: ok 4721 197: ok 4722 197: ok 4723 197: ok 4724 197: ok 4725 197: ok 4726 197: ok 4727 197: ok 4728 197: ok 4729 197: ok 4730 197: ok 4731 197: ok 4732 197: ok 4733 197: ok 4734 197: ok 4735 197: ok 4736 197: ok 4737 197: ok 4738 197: ok 4739 197: ok 4740 197: ok 4741 197: ok 4742 197: ok 4743 197: ok 4744 197: ok 4745 197: ok 4746 197: ok 4747 197: ok 4748 197: ok 4749 197: ok 4750 197: ok 4751 197: ok 4752 197: ok 4753 197: ok 4754 197: ok 4755 197: ok 4756 197: ok 4757 197: ok 4758 197: ok 4759 197: ok 4760 197: ok 4761 197: ok 4762 197: ok 4763 197: ok 4764 197: ok 4765 197: ok 4766 197: ok 4767 197: ok 4768 197: ok 4769 197: ok 4770 197: ok 4771 197: ok 4772 197: ok 4773 197: ok 4774 197: ok 4775 197: ok 4776 197: ok 4777 197: ok 4778 197: ok 4779 197: ok 4780 197: ok 4781 197: ok 4782 197: ok 4783 197: ok 4784 197: ok 4785 197: ok 4786 197: ok 4787 197: ok 4788 197: ok 4789 197: ok 4790 197: ok 4791 197: ok 4792 197: ok 4793 197: ok 4794 197: ok 4795 197: ok 4796 197: ok 4797 197: ok 4798 197: ok 4799 197: ok 4800 197: ok 4801 197: ok 4802 197: ok 4803 197: ok 4804 197: ok 4805 197: ok 4806 197: ok 4807 197: ok 4808 197: ok 4809 197: ok 4810 197: ok 4811 197: ok 4812 197: ok 4813 197: ok 4814 197: ok 4815 197: ok 4816 197: ok 4817 197: ok 4818 197: ok 4819 197: ok 4820 197: ok 4821 197: ok 4822 197: ok 4823 197: ok 4824 197: ok 4825 197: ok 4826 197: ok 4827 197: ok 4828 197: ok 4829 197: ok 4830 197: ok 4831 197: ok 4832 197: ok 4833 197: ok 4834 197: ok 4835 197: ok 4836 197: ok 4837 197: ok 4838 197: ok 4839 197: ok 4840 197: ok 4841 197: ok 4842 197: ok 4843 197: ok 4844 197: ok 4845 197: ok 4846 197: ok 4847 197: ok 4848 197: ok 4849 197: ok 4850 197: ok 4851 197: ok 4852 197: ok 4853 197: ok 4854 197: ok 4855 197: ok 4856 197: ok 4857 197: ok 4858 197: ok 4859 197: ok 4860 197: ok 4861 197: ok 4862 197: ok 4863 197: ok 4864 197: ok 4865 197: ok 4866 197: ok 4867 197: ok 4868 197: ok 4869 197: ok 4870 197: ok 4871 197: ok 4872 197: ok 4873 197: ok 4874 197: ok 4875 197: ok 4876 197: ok 4877 197: ok 4878 197: ok 4879 197: ok 4880 197: ok 4881 197: ok 4882 197: ok 4883 197: ok 4884 197: ok 4885 197: ok 4886 197: ok 4887 197: ok 4888 197: ok 4889 197: ok 4890 197: ok 4891 197: ok 4892 197: ok 4893 197: ok 4894 197: ok 4895 197: ok 4896 197: ok 4897 197: ok 4898 197: ok 4899 197: ok 4900 197: ok 4901 197: ok 4902 197: ok 4903 197: ok 4904 197: ok 4905 197: ok 4906 197: ok 4907 197: ok 4908 197: ok 4909 197: ok 4910 197: ok 4911 197: ok 4912 197: ok 4913 197: ok 4914 197: ok 4915 197: ok 4916 197: ok 4917 197: ok 4918 197: ok 4919 197: ok 4920 197: ok 4921 197: ok 4922 197: ok 4923 197: ok 4924 197: ok 4925 197: ok 4926 197: ok 4927 197: ok 4928 197: ok 4929 197: ok 4930 197: ok 4931 197: ok 4932 197: ok 4933 197: ok 4934 197: ok 4935 197: ok 4936 197: ok 4937 197: ok 4938 197: ok 4939 197: ok 4940 197: ok 4941 197: ok 4942 197: ok 4943 197: ok 4944 197: ok 4945 197: ok 4946 197: ok 4947 197: ok 4948 197: ok 4949 197: ok 4950 197: ok 4951 197: ok 4952 197: ok 4953 197: ok 4954 197: ok 4955 197: ok 4956 197: ok 4957 197: ok 4958 197: ok 4959 197: ok 4960 197: ok 4961 197: ok 4962 197: ok 4963 197: ok 4964 197: ok 4965 197: ok 4966 197: ok 4967 197: ok 4968 197: ok 4969 197: ok 4970 197: ok 4971 197: ok 4972 197: ok 4973 197: ok 4974 197: ok 4975 197: ok 4976 197: ok 4977 197: ok 4978 197: ok 4979 197: ok 4980 197: ok 4981 197: ok 4982 197: ok 4983 197: ok 4984 197: ok 4985 197: ok 4986 197: ok 4987 197: ok 4988 197: ok 4989 197: ok 4990 197: ok 4991 197: ok 4992 197: ok 4993 197: ok 4994 197: ok 4995 197: ok 4996 197: ok 4997 197: ok 4998 197: ok 4999 197: ok 5000 197: ok 5001 197: ok 5002 197: ok 5003 197: ok 5004 197: ok 5005 197: ok 5006 197: ok 5007 197: ok 5008 197: ok 5009 197: ok 5010 197: ok 5011 197: ok 5012 197: ok 5013 197: ok 5014 197: ok 5015 197: ok 5016 197: ok 5017 197: ok 5018 197: ok 5019 197: ok 5020 197: ok 5021 197: ok 5022 197: ok 5023 197: ok 5024 197: ok 5025 197: ok 5026 197: ok 5027 197: ok 5028 197: ok 5029 197: ok 5030 197: ok 5031 197: ok 5032 197: ok 5033 197: ok 5034 197: ok 5035 197: ok 5036 197: ok 5037 197: ok 5038 197: ok 5039 197: ok 5040 197: ok 5041 197: ok 5042 197: ok 5043 197: ok 5044 197: ok 5045 197: ok 5046 197: ok 5047 197: ok 5048 197: ok 5049 197: ok 5050 197: ok 5051 197: ok 5052 197: ok 5053 197: ok 5054 197: ok 5055 197: ok 5056 197: ok 5057 197: ok 5058 197: ok 5059 197: ok 5060 197: ok 5061 197: ok 5062 197: ok 5063 197: ok 5064 197: ok 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6528 197: ok 6529 197: ok 6530 197: ok 6531 197: ok 6532 197: ok 6533 197: ok 6534 197: ok 6535 197: ok 6536 197: ok 6537 197: ok 6538 197: ok 6539 197: ok 6540 197: ok 6541 197: ok 6542 197: ok 6543 197: ok 6544 197: ok 6545 197: ok 6546 197: ok 6547 197: ok 6548 197: ok 6549 197: ok 6550 197: ok 6551 197: ok 6552 197: ok 6553 197: ok 6554 197: ok 6555 197: ok 6556 197: ok 6557 197: ok 6558 197: ok 6559 197: ok 6560 197: ok 6561 197: ok 6562 197: ok 6563 197: ok 6564 197: ok 6565 197: ok 6566 197: ok 6567 197: ok 6568 197: ok 6569 197: ok 6570 197: ok 6571 197: ok 6572 197: ok 6573 197: ok 6574 197: ok 6575 197: ok 6576 197: ok 6577 197: ok 6578 197: ok 6579 197: ok 6580 197: ok 6581 197: ok 6582 197: ok 6583 197: ok 6584 197: ok 6585 197: ok 6586 197: ok 6587 197: ok 6588 197: ok 6589 197: ok 6590 197: ok 6591 197: ok 6592 197: ok 6593 197: ok 6594 197: ok 6595 197: ok 6596 197: ok 6597 197: ok 6598 197: ok 6599 197: ok 6600 197: ok 6601 197: ok 6602 197: ok 6603 197: ok 6604 197: ok 6605 197: ok 6606 197: ok 6607 197: ok 6608 197: ok 6609 197: ok 6610 197: ok 6611 197: ok 6612 197: ok 6613 197: ok 6614 197: ok 6615 197: ok 6616 197: ok 6617 197: ok 6618 197: ok 6619 197: ok 6620 197: ok 6621 197: ok 6622 197: ok 6623 197: ok 6624 197: ok 6625 197: ok 6626 197: ok 6627 197: ok 6628 197: ok 6629 197: ok 6630 197: ok 6631 197: ok 6632 197: ok 6633 197: ok 6634 197: ok 6635 197: ok 6636 197: ok 6637 197: ok 6638 197: ok 6639 197: ok 6640 197: ok 6641 197: ok 6642 197: ok 6643 197: ok 6644 197: ok 6645 197: ok 6646 197: ok 6647 197: ok 6648 197: ok 6649 197: ok 6650 197: ok 6651 197: ok 6652 197: ok 6653 197: ok 6654 197: ok 6655 197: ok 6656 197: ok 6657 197: ok 6658 197: ok 6659 197: ok 6660 197: ok 6661 197: ok 6662 197: ok 6663 197: ok 6664 197: ok 6665 197: ok 6666 197: ok 6667 197: ok 6668 197: ok 6669 197: ok 6670 197: ok 6671 197: ok 6672 197: ok 6673 197: ok 6674 197: ok 6675 197: ok 6676 197: ok 6677 197: ok 6678 197: ok 6679 197: ok 6680 197: ok 6681 197: ok 6682 197: ok 6683 197: ok 6684 197: ok 6685 197: ok 6686 197: ok 6687 197: ok 6688 197: ok 6689 197: ok 6690 197: ok 6691 197: ok 6692 197: ok 6693 197: ok 6694 197: ok 6695 197: ok 6696 197: ok 6697 197: ok 6698 197: ok 6699 197: ok 6700 197: ok 6701 197: ok 6702 197: ok 6703 197: ok 6704 197: ok 6705 197: ok 6706 197: ok 6707 197: ok 6708 197: ok 6709 197: ok 6710 197: ok 6711 197: ok 6712 197: ok 6713 197: ok 6714 197: ok 6715 197: ok 6716 197: ok 6717 197: ok 6718 197: ok 6719 197: ok 6720 197: ok 6721 197: ok 6722 197: ok 6723 197: ok 6724 197: ok 6725 197: ok 6726 197: ok 6727 197: ok 6728 197: ok 6729 197: ok 6730 197: ok 6731 197: ok 6732 197: ok 6733 197: ok 6734 197: ok 6735 197: ok 6736 197: ok 6737 197: ok 6738 197: ok 6739 197: ok 6740 197: ok 6741 197: ok 6742 197: ok 6743 197: ok 6744 197: ok 6745 197: ok 6746 197: ok 6747 197: ok 6748 197: ok 6749 197: ok 6750 197: ok 6751 197: ok 6752 197: ok 6753 197: ok 6754 197: ok 6755 197: ok 6756 197: ok 6757 197: ok 6758 197: ok 6759 197: ok 6760 197: ok 6761 197: ok 6762 197: ok 6763 197: ok 6764 197: ok 6765 197: ok 6766 197: ok 6767 197: ok 6768 197: ok 6769 197: ok 6770 197: ok 6771 197: ok 6772 197: ok 6773 197: ok 6774 197: ok 6775 197: ok 6776 197: ok 6777 197: ok 6778 197: ok 6779 197: ok 6780 197: ok 6781 197: ok 6782 197: ok 6783 197: ok 6784 197: ok 6785 197: ok 6786 197: ok 6787 197: ok 6788 197: ok 6789 197: ok 6790 197: ok 6791 197: ok 6792 197: ok 6793 197: ok 6794 197: ok 6795 197: ok 6796 197: ok 6797 197: ok 6798 197: ok 6799 197: ok 6800 197: ok 6801 197: ok 6802 197: ok 6803 197: ok 6804 197: ok 6805 197: ok 6806 197: ok 6807 197: ok 6808 197: ok 6809 197: ok 6810 197: ok 6811 197: ok 6812 197: ok 6813 197: ok 6814 197: ok 6815 197: ok 6816 197: ok 6817 197: ok 6818 197: ok 6819 197: ok 6820 197: ok 6821 197: ok 6822 197: ok 6823 197: ok 6824 197: ok 6825 197: ok 6826 197: ok 6827 197: ok 6828 197: ok 6829 197: ok 6830 197: ok 6831 197: ok 6832 197: ok 6833 197: ok 6834 197: ok 6835 197: ok 6836 197: ok 6837 197: ok 6838 197: ok 6839 197: ok 6840 197: ok 6841 197: ok 6842 197: ok 6843 197: ok 6844 197: ok 6845 197: ok 6846 197: ok 6847 197: ok 6848 197: ok 6849 197: ok 6850 197: ok 6851 197: ok 6852 197: ok 6853 197: ok 6854 197: ok 6855 197: ok 6856 197: ok 6857 197: ok 6858 197: ok 6859 197: ok 6860 197: ok 6861 197: ok 6862 197: ok 6863 197: ok 6864 197: ok 6865 197: ok 6866 197: ok 6867 197: ok 6868 197: ok 6869 197: ok 6870 197: ok 6871 197: ok 6872 197: ok 6873 197: ok 6874 197: ok 6875 197: ok 6876 197: ok 6877 197: ok 6878 197: ok 6879 197: ok 6880 197: ok 6881 197: ok 6882 197: ok 6883 197: ok 6884 197: ok 6885 197: ok 6886 197: ok 6887 197: ok 6888 197: ok 6889 197: ok 6890 197: ok 6891 197: ok 6892 197: ok 6893 197: ok 6894 197: ok 6895 197: ok 6896 197: ok 6897 197: ok 6898 197: ok 6899 197: ok 6900 197: ok 6901 197: ok 6902 197: ok 6903 197: ok 6904 197: ok 6905 197: ok 6906 197: ok 6907 197: ok 6908 197: ok 6909 197: ok 6910 197: ok 6911 197: ok 6912 197: ok 6913 197: ok 6914 197: ok 6915 197: ok 6916 197: ok 6917 197: ok 6918 197: ok 6919 197: ok 6920 197: ok 6921 197: ok 6922 197: ok 6923 197: ok 6924 197: ok 6925 197: ok 6926 197: ok 6927 197: ok 6928 197: ok 6929 197: ok 6930 197: ok 6931 197: ok 6932 197: ok 6933 197: ok 6934 197: ok 6935 197: ok 6936 197: ok 6937 197: ok 6938 197: ok 6939 197: ok 6940 197: ok 6941 197: ok 6942 197: ok 6943 197: ok 6944 197: ok 6945 197: ok 6946 197: ok 6947 197: ok 6948 197: ok 6949 197: ok 6950 197: ok 6951 197: ok 6952 197: ok 6953 197: ok 6954 197: ok 6955 197: ok 6956 197: ok 6957 197: ok 6958 197: ok 6959 197: ok 6960 197: ok 6961 197: ok 6962 197: ok 6963 197: ok 6964 197: ok 6965 197: ok 6966 197: ok 6967 197: ok 6968 197: ok 6969 197: ok 6970 197: ok 6971 197: ok 6972 197: ok 6973 197: ok 6974 197: ok 6975 197: ok 6976 197: ok 6977 197: ok 6978 197: ok 6979 197: ok 6980 197: ok 6981 197: ok 6982 197: ok 6983 197: ok 6984 197: ok 6985 197: ok 6986 197: ok 6987 197: ok 6988 197: ok 6989 197: ok 6990 197: ok 6991 197: ok 6992 197: ok 6993 197: ok 6994 197: ok 6995 197: ok 6996 197: ok 6997 197: ok 6998 197: ok 6999 197: ok 7000 197: # math: passed testEigenvalues 197: # math: entering testEigenvectors 197: ok 7001 197: ok 7002 197: ok 7003 197: ok 7004 197: ok 7005 197: ok 7006 197: ok 7007 197: ok 7008 197: ok 7009 197: ok 7010 197: ok 7011 197: ok 7012 197: ok 7013 197: ok 7014 197: ok 7015 197: ok 7016 197: ok 7017 197: ok 7018 197: ok 7019 197: ok 7020 197: ok 7021 197: ok 7022 197: ok 7023 197: ok 7024 197: ok 7025 197: ok 7026 197: ok 7027 197: ok 7028 197: ok 7029 197: ok 7030 197: ok 7031 197: ok 7032 197: ok 7033 197: ok 7034 197: ok 7035 197: ok 7036 197: ok 7037 197: ok 7038 197: ok 7039 197: ok 7040 197: ok 7041 197: ok 7042 197: ok 7043 197: ok 7044 197: ok 7045 197: ok 7046 197: ok 7047 197: ok 7048 197: ok 7049 197: ok 7050 197: ok 7051 197: ok 7052 197: ok 7053 197: ok 7054 197: ok 7055 197: ok 7056 197: ok 7057 197: ok 7058 197: ok 7059 197: ok 7060 197: ok 7061 197: ok 7062 197: ok 7063 197: ok 7064 197: ok 7065 197: ok 7066 197: ok 7067 197: ok 7068 197: ok 7069 197: ok 7070 197: ok 7071 197: ok 7072 197: ok 7073 197: ok 7074 197: ok 7075 197: ok 7076 197: ok 7077 197: ok 7078 197: ok 7079 197: ok 7080 197: ok 7081 197: ok 7082 197: ok 7083 197: ok 7084 197: ok 7085 197: ok 7086 197: ok 7087 197: ok 7088 197: ok 7089 197: ok 7090 197: ok 7091 197: ok 7092 197: ok 7093 197: ok 7094 197: ok 7095 197: ok 7096 197: ok 7097 197: ok 7098 197: ok 7099 197: ok 7100 197: ok 7101 197: ok 7102 197: ok 7103 197: ok 7104 197: ok 7105 197: ok 7106 197: ok 7107 197: ok 7108 197: ok 7109 197: ok 7110 197: ok 7111 197: ok 7112 197: ok 7113 197: ok 7114 197: ok 7115 197: ok 7116 197: ok 7117 197: ok 7118 197: ok 7119 197: ok 7120 197: ok 7121 197: ok 7122 197: ok 7123 197: ok 7124 197: ok 7125 197: ok 7126 197: ok 7127 197: ok 7128 197: ok 7129 197: ok 7130 197: ok 7131 197: ok 7132 197: ok 7133 197: ok 7134 197: ok 7135 197: ok 7136 197: ok 7137 197: ok 7138 197: ok 7139 197: ok 7140 197: ok 7141 197: ok 7142 197: ok 7143 197: ok 7144 197: ok 7145 197: ok 7146 197: ok 7147 197: ok 7148 197: ok 7149 197: ok 7150 197: ok 7151 197: ok 7152 197: ok 7153 197: ok 7154 197: ok 7155 197: ok 7156 197: ok 7157 197: ok 7158 197: ok 7159 197: ok 7160 197: ok 7161 197: ok 7162 197: ok 7163 197: ok 7164 197: ok 7165 197: ok 7166 197: ok 7167 197: ok 7168 197: ok 7169 197: ok 7170 197: ok 7171 197: ok 7172 197: ok 7173 197: ok 7174 197: ok 7175 197: ok 7176 197: ok 7177 197: ok 7178 197: ok 7179 197: ok 7180 197: ok 7181 197: ok 7182 197: ok 7183 197: ok 7184 197: ok 7185 197: ok 7186 197: ok 7187 197: ok 7188 197: ok 7189 197: ok 7190 197: ok 7191 197: ok 7192 197: ok 7193 197: ok 7194 197: ok 7195 197: ok 7196 197: ok 7197 197: ok 7198 197: ok 7199 197: ok 7200 197: ok 7201 197: ok 7202 197: ok 7203 197: ok 7204 197: ok 7205 197: ok 7206 197: ok 7207 197: ok 7208 197: ok 7209 197: ok 7210 197: ok 7211 197: ok 7212 197: ok 7213 197: ok 7214 197: ok 7215 197: ok 7216 197: ok 7217 197: ok 7218 197: ok 7219 197: ok 7220 197: ok 7221 197: ok 7222 197: ok 7223 197: ok 7224 197: ok 7225 197: ok 7226 197: ok 7227 197: ok 7228 197: ok 7229 197: ok 7230 197: ok 7231 197: ok 7232 197: ok 7233 197: ok 7234 197: ok 7235 197: ok 7236 197: ok 7237 197: ok 7238 197: ok 7239 197: ok 7240 197: ok 7241 197: ok 7242 197: ok 7243 197: ok 7244 197: ok 7245 197: ok 7246 197: ok 7247 197: ok 7248 197: ok 7249 197: ok 7250 197: ok 7251 197: ok 7252 197: ok 7253 197: ok 7254 197: ok 7255 197: ok 7256 197: ok 7257 197: ok 7258 197: ok 7259 197: ok 7260 197: ok 7261 197: ok 7262 197: ok 7263 197: ok 7264 197: ok 7265 197: ok 7266 197: ok 7267 197: ok 7268 197: ok 7269 197: ok 7270 197: ok 7271 197: ok 7272 197: ok 7273 197: ok 7274 197: ok 7275 197: ok 7276 197: ok 7277 197: ok 7278 197: ok 7279 197: ok 7280 197: ok 7281 197: ok 7282 197: ok 7283 197: ok 7284 197: ok 7285 197: ok 7286 197: ok 7287 197: ok 7288 197: ok 7289 197: ok 7290 197: ok 7291 197: ok 7292 197: ok 7293 197: ok 7294 197: ok 7295 197: ok 7296 197: ok 7297 197: ok 7298 197: ok 7299 197: ok 7300 197: ok 7301 197: ok 7302 197: ok 7303 197: ok 7304 197: ok 7305 197: ok 7306 197: ok 7307 197: ok 7308 197: ok 7309 197: ok 7310 197: ok 7311 197: ok 7312 197: ok 7313 197: ok 7314 197: ok 7315 197: ok 7316 197: ok 7317 197: ok 7318 197: ok 7319 197: ok 7320 197: ok 7321 197: ok 7322 197: ok 7323 197: ok 7324 197: ok 7325 197: ok 7326 197: ok 7327 197: ok 7328 197: ok 7329 197: ok 7330 197: ok 7331 197: ok 7332 197: ok 7333 197: ok 7334 197: ok 7335 197: ok 7336 197: ok 7337 197: ok 7338 197: ok 7339 197: ok 7340 197: ok 7341 197: ok 7342 197: ok 7343 197: ok 7344 197: ok 7345 197: ok 7346 197: ok 7347 197: ok 7348 197: ok 7349 197: ok 7350 197: ok 7351 197: ok 7352 197: ok 7353 197: ok 7354 197: ok 7355 197: ok 7356 197: ok 7357 197: ok 7358 197: ok 7359 197: ok 7360 197: ok 7361 197: ok 7362 197: ok 7363 197: ok 7364 197: ok 7365 197: ok 7366 197: ok 7367 197: ok 7368 197: ok 7369 197: ok 7370 197: ok 7371 197: ok 7372 197: ok 7373 197: ok 7374 197: ok 7375 197: ok 7376 197: ok 7377 197: ok 7378 197: ok 7379 197: ok 7380 197: ok 7381 197: ok 7382 197: ok 7383 197: ok 7384 197: ok 7385 197: ok 7386 197: ok 7387 197: ok 7388 197: ok 7389 197: ok 7390 197: ok 7391 197: ok 7392 197: ok 7393 197: ok 7394 197: ok 7395 197: ok 7396 197: ok 7397 197: ok 7398 197: ok 7399 197: ok 7400 197: ok 7401 197: ok 7402 197: ok 7403 197: ok 7404 197: ok 7405 197: ok 7406 197: ok 7407 197: ok 7408 197: ok 7409 197: ok 7410 197: ok 7411 197: ok 7412 197: ok 7413 197: ok 7414 197: ok 7415 197: ok 7416 197: ok 7417 197: ok 7418 197: ok 7419 197: ok 7420 197: ok 7421 197: ok 7422 197: ok 7423 197: ok 7424 197: ok 7425 197: ok 7426 197: ok 7427 197: ok 7428 197: ok 7429 197: ok 7430 197: ok 7431 197: ok 7432 197: ok 7433 197: ok 7434 197: ok 7435 197: ok 7436 197: ok 7437 197: ok 7438 197: ok 7439 197: ok 7440 197: ok 7441 197: ok 7442 197: ok 7443 197: ok 7444 197: ok 7445 197: ok 7446 197: ok 7447 197: ok 7448 197: ok 7449 197: ok 7450 197: ok 7451 197: ok 7452 197: ok 7453 197: ok 7454 197: ok 7455 197: ok 7456 197: ok 7457 197: ok 7458 197: ok 7459 197: ok 7460 197: ok 7461 197: ok 7462 197: ok 7463 197: ok 7464 197: ok 7465 197: ok 7466 197: ok 7467 197: ok 7468 197: ok 7469 197: ok 7470 197: ok 7471 197: ok 7472 197: ok 7473 197: ok 7474 197: ok 7475 197: ok 7476 197: ok 7477 197: ok 7478 197: ok 7479 197: ok 7480 197: ok 7481 197: ok 7482 197: ok 7483 197: ok 7484 197: ok 7485 197: ok 7486 197: ok 7487 197: ok 7488 197: ok 7489 197: ok 7490 197: ok 7491 197: ok 7492 197: ok 7493 197: ok 7494 197: ok 7495 197: ok 7496 197: ok 7497 197: ok 7498 197: ok 7499 197: ok 7500 197: ok 7501 197: ok 7502 197: ok 7503 197: ok 7504 197: ok 7505 197: ok 7506 197: ok 7507 197: ok 7508 197: ok 7509 197: ok 7510 197: ok 7511 197: ok 7512 182/229 Test #196: test_math_3 ...................... Passed 0.27 sec test 199 Start 199: test_pdbreadfile_1 199: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" 199: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 199: Environment variables: 199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 199: Test timeout computed to be: 1500 test 200 Start 200: test_pdbreadfile_2 200: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" 200: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 200: Environment variables: 200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 200: Test timeout computed to be: 1500 test 201 Start 201: test_pdbreadfile_3 201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" 201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 201: Environment variables: 201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 201: Test timeout computed to be: 1500 test 202 Start 202: test_pdbreadfile_4 202: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" 202: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 202: Environment variables: 202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 202: Test timeout computed to be: 1500 178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) 178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) 178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) 178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) 178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) 178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) 178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) 178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) 178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) 178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) 178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) 178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) 178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) 178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) 178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) 178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) 178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) 178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) 178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) 178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) 178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) 178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) 178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) 178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) 178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) 178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) 178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) 178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) 178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) 178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) 178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) 178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) 178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) 178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) 178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) 178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) 178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) 178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) 178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) 178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n69_peh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n6b_dmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7i_ly1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7j_idi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n95_fth.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_fti.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_hfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nax_ih5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nb6_utp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nbe_mlt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nc1_mth.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nco_chr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ncr_w11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nd5_2bf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nde_mon.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndv_fr0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndw_fr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndy_fr3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndz_fr5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfq_aoi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfu_rrp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfw_rrr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfx_rdr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfy_rtr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nh3_car.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_hda.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_pgs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhu_153.sdf 185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) 185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) 185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) 185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) 185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) 185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) 185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) 185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) 185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) 185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) 185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) 185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) 185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) 185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) 185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) 185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) 185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) 185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) 185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) 185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) 185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) 177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) 177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) 177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) 177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01) 177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03) 177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00) 177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00) 177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00) 177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04) 177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13) 177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00) 177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03) 177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01) 177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00) 177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00) 177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03) 177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01) 177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02) 177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02) 177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00) 177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00) 177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00) 177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04) 177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11) 177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00) 177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00) 177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00) 177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01) 177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01) 177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00) 177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00) 177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00) 177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03) 177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02) 177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00) 177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01) 177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00) 177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00) 177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) 177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) 177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) 197: ok 7513 197: ok 7514 197: ok 7515 197: ok 7516 197: ok 7517 197: ok 7518 197: ok 7519 197: ok 7520 197: ok 7521 197: ok 7522 197: ok 7523 197: ok 7524 197: ok 7525 197: ok 7526 197: ok 7527 197: ok 7528 197: ok 7529 197: ok 7530 197: ok 7531 197: ok 7532 197: ok 7533 197: ok 7534 197: ok 7535 197: ok 7536 197: ok 7537 197: ok 7538 197: ok 7539 197: ok 7540 197: ok 7541 197: ok 7542 197: ok 7543 197: ok 7544 197: ok 7545 197: ok 7546 197: ok 7547 197: ok 7548 197: ok 7549 197: ok 7550 197: ok 7551 197: ok 7552 197: ok 7553 197: ok 7554 197: ok 7555 197: ok 7556 197: ok 7557 197: ok 7558 197: ok 7559 197: ok 7560 197: ok 7561 197: ok 7562 197: ok 7563 197: ok 7564 197: ok 7565 197: ok 7566 197: ok 7567 197: ok 7568 197: ok 7569 197: ok 7570 197: ok 7571 197: ok 7572 197: ok 7573 197: ok 7574 197: ok 7575 197: ok 7576 197: ok 7577 197: ok 7578 197: ok 7579 197: ok 7580 197: ok 7581 197: ok 7582 197: ok 7583 197: ok 7584 197: ok 7585 197: ok 7586 197: ok 7587 197: ok 7588 197: ok 7589 197: ok 7590 197: ok 7591 197: ok 7592 197: ok 7593 197: ok 7594 197: ok 7595 197: ok 7596 197: ok 7597 197: ok 7598 197: ok 7599 197: ok 7600 197: ok 7601 197: ok 7602 197: ok 7603 197: ok 7604 197: ok 7605 197: ok 7606 197: ok 7607 197: ok 7608 197: ok 7609 197: ok 7610 197: ok 7611 197: ok 7612 197: ok 7613 197: ok 7614 197: ok 7615 197: ok 7616 197: ok 7617 197: ok 7618 197: ok 7619 197: ok 7620 197: ok 7621 197: ok 7622 197: ok 7623 197: ok 7624 197: ok 7625 197: ok 7626 197: ok 7627 197: ok 7628 197: ok 7629 197: ok 7630 197: ok 7631 197: ok 7632 197: ok 7633 197: ok 7634 197: ok 7635 197: ok 7636 197: ok 7637 197: ok 7638 197: ok 7639 197: ok 7640 197: ok 7641 197: ok 7642 197: ok 7643 197: ok 7644 197: ok 7645 197: ok 7646 197: ok 7647 197: ok 7648 197: ok 7649 197: ok 7650 197: ok 7651 197: ok 7652 197: ok 7653 197: ok 7654 197: ok 7655 197: ok 7656 197: ok 7657 197: ok 7658 197: ok 7659 197: ok 7660 197: ok 7661 197: ok 7662 197: ok 7663 197: ok 7664 197: ok 7665 197: ok 7666 197: ok 7667 197: ok 7668 197: ok 7669 197: ok 7670 197: ok 7671 197: ok 7672 197: ok 7673 197: ok 7674 197: ok 7675 197: ok 7676 197: ok 7677 197: ok 7678 197: ok 7679 197: ok 7680 197: ok 7681 197: ok 7682 197: ok 7683 197: ok 7684 197: ok 7685 197: ok 7686 197: ok 7687 197: ok 7688 197: ok 7689 197: ok 7690 197: ok 7691 197: ok 7692 197: ok 7693 197: ok 7694 197: ok 7695 197: ok 7696 197: ok 7697 197: ok 7698 197: ok 7699 197: ok 7700 197: ok 7701 197: ok 7702 197: ok 7703 197: ok 7704 197: ok 7705 197: ok 7706 197: ok 7707 197: ok 7708 197: ok 7709 197: ok 7710 197: ok 7711 197: ok 7712 197: ok 7713 197: ok 7714 197: ok 7715 197: ok 7716 197: ok 7717 197: ok 7718 197: ok 7719 197: ok 7720 197: ok 7721 197: ok 7722 197: ok 7723 197: ok 7724 197: ok 7725 197: ok 7726 197: ok 7727 197: ok 7728 197: ok 7729 197: ok 7730 197: ok 7731 197: ok 7732 197: ok 7733 197: ok 7734 197: ok 7735 197: ok 7736 197: ok 7737 197: ok 7738 197: ok 7739 197: ok 7740 197: ok 7741 197: ok 7742 197: ok 7743 197: ok 7744 197: ok 7745 197: ok 7746 197: ok 7747 197: ok 7748 197: ok 7749 197: ok 7750 197: ok 7751 197: ok 7752 197: ok 7753 197: ok 7754 197: ok 7755 197: ok 7756 197: ok 7757 197: ok 7758 197: ok 7759 197: ok 7760 197: ok 7761 197: ok 7762 197: ok 7763 197: ok 7764 197: ok 7765 197: ok 7766 197: ok 7767 197: ok 7768 197: ok 7769 197: ok 7770 197: ok 7771 197: ok 7772 197: ok 7773 197: ok 7774 197: ok 7775 197: ok 7776 197: ok 7777 197: ok 7778 197: ok 7779 197: ok 7780 197: ok 7781 197: ok 7782 197: ok 7783 197: ok 7784 197: ok 7785 197: ok 7786 197: ok 7787 197: ok 7788 197: ok 7789 197: ok 7790 197: ok 7791 197: ok 7792 197: ok 7793 197: ok 7794 197: ok 7795 197: ok 7796 197: ok 7797 197: ok 7798 197: ok 7799 197: ok 7800 197: ok 7801 197: ok 7802 197: ok 7803 197: ok 7804 197: ok 7805 197: ok 7806 197: ok 7807 197: ok 7808 197: ok 7809 197: ok 7810 197: ok 7811 197: ok 7812 197: ok 7813 197: ok 7814 197: ok 7815 197: ok 7816 197: ok 7817 197: ok 7818 197: ok 7819 197: ok 7820 197: ok 7821 197: ok 7822 197: ok 7823 197: ok 7824 197: ok 7825 197: ok 7826 197: ok 7827 197: ok 7828 197: ok 7829 197: ok 7830 197: ok 7831 197: ok 7832 197: ok 7833 197: ok 7834 197: ok 7835 197: ok 7836 197: ok 7837 197: ok 7838 197: ok 7839 197: ok 7840 197: ok 7841 197: ok 7842 197: ok 7843 197: ok 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8691 197: ok 8692 197: ok 8693 197: ok 8694 197: ok 8695 197: ok 8696 197: ok 8697 197: ok 8698 197: ok 8699 197: ok 8700 197: ok 8701 197: ok 8702 197: ok 8703 197: ok 8704 197: ok 8705 197: ok 8706 197: ok 8707 197: ok 8708 197: ok 8709 197: ok 8710 197: ok 8711 197: ok 8712 197: ok 8713 197: ok 8714 197: ok 8715 197: ok 8716 197: ok 8717 197: ok 8718 197: ok 8719 197: ok 8720 197: ok 8721 197: ok 8722 197: ok 8723 197: ok 8724 197: ok 8725 197: ok 8726 197: ok 8727 197: ok 8728 197: ok 8729 197: ok 8730 197: ok 8731 197: ok 8732 197: ok 8733 197: ok 8734 197: ok 8735 197: ok 8736 197: ok 8737 197: ok 8738 197: ok 8739 197: ok 8740 197: ok 8741 197: ok 8742 197: ok 8743 197: ok 8744 197: ok 8745 197: ok 8746 197: ok 8747 197: ok 8748 197: ok 8749 197: ok 8750 197: ok 8751 197: ok 8752 197: ok 8753 197: ok 8754 197: ok 8755 197: ok 8756 197: ok 8757 197: ok 8758 197: ok 8759 197: ok 8760 197: ok 8761 197: ok 8762 197: ok 8763 197: ok 8764 197: ok 8765 197: ok 8766 197: ok 8767 197: ok 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8922 197: ok 8923 197: ok 8924 197: ok 8925 197: ok 8926 197: ok 8927 197: ok 8928 197: ok 8929 197: ok 8930 197: ok 8931 197: ok 8932 197: ok 8933 197: ok 8934 197: ok 8935 197: ok 8936 197: ok 8937 197: ok 8938 197: ok 8939 197: ok 8940 197: ok 8941 197: ok 8942 197: ok 8943 197: ok 8944 197: ok 8945 197: ok 8946 197: ok 8947 197: ok 8948 197: ok 8949 197: ok 8950 197: ok 8951 197: ok 8952 197: ok 8953 197: ok 8954 197: ok 8955 197: ok 8956 197: ok 8957 197: ok 8958 197: ok 8959 197: ok 8960 197: ok 8961 197: ok 8962 197: ok 8963 197: ok 8964 197: ok 8965 197: ok 8966 197: ok 8967 197: ok 8968 197: ok 8969 197: ok 8970 197: ok 8971 197: ok 8972 197: ok 8973 197: ok 8974 197: ok 8975 197: ok 8976 197: ok 8977 197: ok 8978 197: ok 8979 197: ok 8980 197: ok 8981 197: ok 8982 197: ok 8983 197: ok 8984 197: ok 8985 197: ok 8986 197: ok 8987 197: ok 8988 197: ok 8989 197: ok 8990 197: ok 8991 197: ok 8992 197: ok 8993 197: ok 8994 197: ok 8995 197: ok 8996 197: ok 8997 197: ok 8998 197: ok 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9153 197: ok 9154 197: ok 9155 197: ok 9156 197: ok 9157 197: ok 9158 197: ok 9159 197: ok 9160 197: ok 9161 197: ok 9162 197: ok 9163 197: ok 9164 197: ok 9165 197: ok 9166 197: ok 9167 197: ok 9168 197: ok 9169 197: ok 9170 197: ok 9171 197: ok 9172 197: ok 9173 197: ok 9174 197: ok 9175 197: ok 9176 197: ok 9177 197: ok 9178 197: ok 9179 197: ok 9180 197: ok 9181 197: ok 9182 197: ok 9183 197: ok 9184 197: ok 9185 197: ok 9186 197: ok 9187 197: ok 9188 197: ok 9189 197: ok 9190 197: ok 9191 197: ok 9192 197: ok 9193 197: ok 9194 197: ok 9195 197: ok 9196 197: ok 9197 197: ok 9198 197: ok 9199 197: ok 9200 197: ok 9201 197: ok 9202 197: ok 9203 197: ok 9204 197: ok 9205 197: ok 9206 197: ok 9207 197: ok 9208 197: ok 9209 197: ok 9210 197: ok 9211 197: ok 9212 197: ok 9213 197: ok 9214 197: ok 9215 197: ok 9216 197: ok 9217 197: ok 9218 197: ok 9219 197: ok 9220 197: ok 9221 197: ok 9222 197: ok 9223 197: ok 9224 197: ok 9225 197: ok 9226 197: ok 9227 197: ok 9228 197: ok 9229 197: ok 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9307 197: ok 9308 197: ok 9309 197: ok 9310 197: ok 9311 197: ok 9312 197: ok 9313 197: ok 9314 197: ok 9315 197: ok 9316 197: ok 9317 197: ok 9318 197: ok 9319 197: ok 9320 197: ok 9321 197: ok 9322 197: ok 9323 197: ok 9324 197: ok 9325 197: ok 9326 197: ok 9327 197: ok 9328 197: ok 9329 197: ok 9330 197: ok 9331 197: ok 9332 197: ok 9333 197: ok 9334 197: ok 9335 197: ok 9336 197: ok 9337 197: ok 9338 197: ok 9339 197: ok 9340 197: ok 9341 197: ok 9342 197: ok 9343 197: ok 9344 197: ok 9345 197: ok 9346 197: ok 9347 197: ok 9348 197: ok 9349 197: ok 9350 197: ok 9351 197: ok 9352 197: ok 9353 197: ok 9354 197: ok 9355 197: ok 9356 197: ok 9357 197: ok 9358 197: ok 9359 197: ok 9360 197: ok 9361 197: ok 9362 197: ok 9363 197: ok 9364 197: ok 9365 197: ok 9366 197: ok 9367 197: ok 9368 197: ok 9369 197: ok 9370 197: ok 9371 197: ok 9372 197: ok 9373 197: ok 9374 197: ok 9375 197: ok 9376 197: ok 9377 197: ok 9378 197: ok 9379 197: ok 9380 197: ok 9381 197: ok 9382 197: ok 9383 197: ok 9384 197: ok 9385 197: ok 9386 197: ok 9387 197: ok 9388 197: ok 9389 197: ok 9390 197: ok 9391 197: ok 9392 197: ok 9393 197: ok 9394 197: ok 9395 197: ok 9396 197: ok 9397 197: ok 9398 197: ok 9399 197: ok 9400 197: ok 9401 197: ok 9402 197: ok 9403 197: ok 9404 197: ok 9405 197: ok 9406 197: ok 9407 197: ok 9408 197: ok 9409 197: ok 9410 197: ok 9411 197: ok 9412 197: ok 9413 197: ok 9414 197: ok 9415 197: ok 9416 197: ok 9417 197: ok 9418 197: ok 9419 197: ok 9420 197: ok 9421 197: ok 9422 197: ok 9423 197: ok 9424 197: ok 9425 197: ok 9426 197: ok 9427 197: ok 9428 197: ok 9429 197: ok 9430 197: ok 9431 197: ok 9432 197: ok 9433 197: ok 9434 197: ok 9435 197: ok 9436 197: ok 9437 197: ok 9438 197: ok 9439 197: ok 9440 197: ok 9441 197: ok 9442 197: ok 9443 197: ok 9444 197: ok 9445 197: ok 9446 197: ok 9447 197: ok 9448 197: ok 9449 197: ok 9450 197: ok 9451 197: ok 9452 197: ok 9453 197: ok 9454 197: ok 9455 197: ok 9456 197: ok 9457 197: ok 9458 197: ok 9459 197: ok 9460 197: ok 9461 197: ok 9462 197: ok 9463 197: ok 9464 197: ok 9465 197: ok 9466 197: ok 9467 197: ok 9468 197: ok 9469 197: ok 9470 197: ok 9471 197: ok 9472 197: ok 9473 197: ok 9474 197: ok 9475 197: ok 9476 197: ok 9477 197: ok 9478 197: ok 9479 197: ok 9480 197: ok 9481 197: ok 9482 197: ok 9483 197: ok 9484 197: ok 9485 197: ok 9486 197: ok 9487 197: ok 9488 197: ok 9489 197: ok 9490 197: ok 9491 197: ok 9492 197: ok 9493 197: ok 9494 197: ok 9495 197: ok 9496 197: ok 9497 197: ok 9498 197: ok 9499 197: ok 9500 197: ok 9501 197: ok 9502 197: ok 9503 197: ok 9504 197: ok 9505 197: ok 9506 197: ok 9507 197: ok 9508 197: ok 9509 197: ok 9510 197: ok 9511 197: ok 9512 197: ok 9513 197: ok 9514 197: ok 9515 197: ok 9516 197: ok 9517 197: ok 9518 197: ok 9519 197: ok 9520 197: ok 9521 197: ok 9522 197: ok 9523 197: ok 9524 197: ok 9525 197: ok 9526 197: ok 9527 197: ok 9528 197: ok 9529 197: ok 9530 197: ok 9531 197: ok 9532 197: ok 9533 197: ok 9534 197: ok 9535 197: ok 9536 197: ok 9537 197: ok 9538 197: ok 9539 197: ok 9540 197: ok 9541 197: ok 9542 197: ok 9543 197: ok 9544 197: ok 9545 197: ok 9546 197: ok 9547 197: ok 9548 197: ok 9549 197: ok 9550 197: ok 9551 197: ok 9552 197: ok 9553 197: ok 9554 197: ok 9555 197: ok 9556 197: ok 9557 197: ok 9558 197: ok 9559 197: ok 9560 197: ok 9561 197: ok 9562 197: ok 9563 197: ok 9564 197: ok 9565 197: ok 9566 197: ok 9567 197: ok 9568 197: ok 9569 197: ok 9570 197: ok 9571 197: ok 9572 197: ok 9573 197: ok 9574 197: ok 9575 197: ok 9576 197: ok 9577 197: ok 9578 197: ok 9579 197: ok 9580 197: ok 9581 197: ok 9582 197: ok 9583 197: ok 9584 197: ok 9585 197: ok 9586 197: ok 9587 197: ok 9588 197: ok 9589 197: ok 9590 197: ok 9591 197: ok 9592 197: ok 9593 197: ok 9594 197: ok 9595 197: ok 9596 197: ok 9597 197: ok 9598 197: ok 9599 197: ok 9600 197: ok 9601 197: ok 9602 197: ok 9603 197: ok 9604 197: ok 9605 197: ok 9606 197: ok 9607 197: ok 9608 197: ok 9609 197: ok 9610 197: ok 9611 197: ok 9612 197: ok 9613 197: ok 9614 197: ok 9615 197: ok 9616 197: ok 9617 197: ok 9618 197: ok 9619 197: ok 9620 197: ok 9621 197: ok 9622 197: ok 9623 197: ok 9624 197: ok 9625 197: ok 9626 197: ok 9627 197: ok 9628 197: ok 9629 197: ok 9630 197: ok 9631 197: ok 9632 197: ok 9633 197: ok 9634 197: ok 9635 197: ok 9636 197: ok 9637 197: ok 9638 197: ok 9639 197: ok 9640 197: ok 9641 197: ok 9642 197: ok 9643 197: ok 9644 197: ok 9645 197: ok 9646 197: ok 9647 197: ok 9648 197: ok 9649 197: ok 9650 197: ok 9651 197: ok 9652 197: ok 9653 197: ok 9654 197: ok 9655 197: ok 9656 197: ok 9657 197: ok 9658 197: ok 9659 197: ok 9660 197: ok 9661 197: ok 9662 197: ok 9663 197: ok 9664 197: ok 9665 197: ok 9666 197: ok 9667 197: ok 9668 197: ok 9669 197: ok 9670 197: ok 9671 197: ok 9672 197: ok 9673 197: ok 9674 197: ok 9675 197: ok 9676 197: ok 9677 197: ok 9678 197: ok 9679 197: ok 9680 197: ok 9681 197: ok 9682 197: ok 9683 197: ok 9684 197: ok 9685 197: ok 9686 197: ok 9687 197: ok 9688 197: ok 9689 197: ok 9690 197: ok 9691 197: ok 9692 197: ok 9693 197: ok 9694 197: ok 9695 197: ok 9696 197: ok 9697 197: ok 9698 197: ok 9699 197: ok 9700 197: ok 9701 197: ok 9702 197: ok 9703 197: ok 9704 197: ok 9705 197: ok 9706 197: ok 9707 197: ok 9708 197: ok 9709 197: ok 9710 197: ok 9711 197: ok 9712 197: ok 9713 197: ok 9714 197: ok 9715 197: ok 9716 197: ok 9717 197: ok 9718 197: ok 9719 197: ok 9720 197: ok 9721 197: ok 9722 197: ok 9723 197: ok 9724 197: ok 9725 197: ok 9726 197: ok 9727 197: ok 9728 197: ok 9729 197: ok 9730 197: ok 9731 197: ok 9732 197: ok 9733 197: ok 9734 197: ok 9735 197: ok 9736 197: ok 9737 197: ok 9738 197: ok 9739 197: ok 9740 197: ok 9741 197: ok 9742 197: ok 9743 197: ok 9744 197: ok 9745 197: ok 9746 197: ok 9747 197: ok 9748 197: ok 9749 197: ok 9750 197: ok 9751 197: ok 9752 197: ok 9753 197: ok 9754 197: ok 9755 197: ok 9756 197: ok 9757 197: ok 9758 197: ok 9759 197: ok 9760 197: ok 9761 197: ok 9762 197: ok 9763 197: ok 9764 197: ok 9765 197: ok 9766 197: ok 9767 197: ok 9768 197: ok 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9846 197: ok 9847 197: ok 9848 197: ok 9849 197: ok 9850 197: ok 9851 197: ok 9852 197: ok 9853 197: ok 9854 197: ok 9855 197: ok 9856 197: ok 9857 197: ok 9858 197: ok 9859 197: ok 9860 197: ok 9861 197: ok 9862 197: ok 9863 197: ok 9864 197: ok 9865 197: ok 9866 197: ok 9867 197: ok 9868 197: ok 9869 197: ok 9870 197: ok 9871 197: ok 9872 197: ok 9873 197: ok 9874 197: ok 9875 197: ok 9876 197: ok 9877 197: ok 9878 197: ok 9879 197: ok 9880 197: ok 9881 197: ok 9882 197: ok 9883 197: ok 9884 197: ok 9885 197: ok 9886 197: ok 9887 197: ok 9888 197: ok 9889 197: ok 9890 197: ok 9891 197: ok 9892 197: ok 9893 197: ok 9894 197: ok 9895 197: ok 9896 197: ok 9897 197: ok 9898 197: ok 9899 197: ok 9900 197: ok 9901 197: ok 9902 197: ok 9903 197: ok 9904 197: ok 9905 197: ok 9906 197: ok 9907 197: ok 9908 197: ok 9909 197: ok 9910 197: ok 9911 197: ok 9912 197: ok 9913 197: ok 9914 197: ok 9915 197: ok 9916 197: ok 9917 197: ok 9918 197: ok 9919 197: ok 9920 197: ok 9921 197: ok 9922 197: ok 9923 197: ok 9924 197: ok 9925 197: ok 9926 197: ok 9927 197: ok 9928 197: ok 9929 197: ok 9930 197: ok 9931 197: ok 9932 197: ok 9933 197: ok 9934 197: ok 9935 197: ok 9936 197: ok 9937 197: ok 9938 197: ok 9939 197: ok 9940 197: ok 9941 197: ok 9942 197: ok 9943 197: ok 9944 197: ok 9945 197: ok 9946 197: ok 9947 197: ok 9948 197: ok 9949 197: ok 9950 197: ok 9951 197: ok 9952 197: ok 9953 197: ok 9954 197: ok 9955 197: ok 9956 197: ok 9957 197: ok 9958 197: ok 9959 197: ok 9960 197: ok 9961 197: ok 9962 197: ok 9963 197: ok 9964 197: ok 9965 197: ok 9966 197: ok 9967 197: ok 9968 197: ok 9969 197: ok 9970 197: ok 9971 197: ok 9972 197: ok 9973 197: ok 9974 197: ok 9975 197: ok 9976 197: ok 9977 197: ok 9978 197: ok 9979 197: ok 9980 197: ok 9981 197: ok 9982 197: ok 9983 197: ok 9984 197: ok 9985 197: ok 9986 197: ok 9987 197: ok 9988 197: ok 9989 197: ok 9990 197: ok 9991 197: ok 9992 197: ok 9993 197: ok 9994 197: ok 9995 197: ok 9996 197: ok 9997 197: ok 9998 197: ok 9999 197: ok 10000 197: ok 10001 197: ok 10002 197: ok 10003 197: ok 10004 197: ok 10005 197: ok 10006 197: ok 10007 197: ok 10008 197: ok 10009 197: ok 10010 197: ok 10011 197: ok 10012 197: ok 10013 197: ok 10014 197: ok 10015 197: ok 10016 197: ok 10017 197: ok 10018 197: ok 10019 197: ok 10020 197: ok 10021 197: ok 10022 197: ok 10023 197: ok 10024 197: ok 10025 197: ok 10026 197: ok 10027 197: ok 10028 197: ok 10029 197: ok 10030 197: ok 10031 197: ok 10032 197: ok 10033 197: ok 10034 197: ok 10035 197: ok 10036 197: ok 10037 197: ok 10038 197: ok 10039 197: ok 10040 197: ok 10041 197: ok 10042 197: ok 10043 197: ok 10044 197: ok 10045 197: ok 10046 197: ok 10047 197: ok 10048 197: ok 10049 197: ok 10050 197: ok 10051 197: ok 10052 197: ok 10053 197: ok 10054 197: ok 10055 197: ok 10056 197: ok 10057 197: ok 10058 197: ok 10059 197: ok 10060 197: ok 10061 197: ok 10062 197: ok 10063 197: ok 10064 197: ok 10065 197: ok 10066 197: ok 10067 197: ok 10068 197: ok 10069 197: ok 10070 197: ok 10071 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ok 10143 197: ok 10144 197: ok 10145 197: ok 10146 197: ok 10147 197: ok 10148 197: ok 10149 197: ok 10150 197: ok 10151 197: ok 10152 197: ok 10153 197: ok 10154 197: ok 10155 197: ok 10156 197: ok 10157 197: ok 10158 197: ok 10159 197: ok 10160 197: ok 10161 197: ok 10162 197: ok 10163 197: ok 10164 197: ok 10165 197: ok 10166 197: ok 10167 197: ok 10168 197: ok 10169 197: ok 10170 197: ok 10171 197: ok 10172 197: ok 10173 197: ok 10174 197: ok 10175 197: ok 10176 197: ok 10177 197: ok 10178 197: ok 10179 197: ok 10180 197: ok 10181 197: ok 10182 197: ok 10183 197: ok 10184 197: ok 10185 197: ok 10186 197: ok 10187 197: ok 10188 197: ok 10189 197: ok 10190 197: ok 10191 197: ok 10192 197: ok 10193 197: ok 10194 197: ok 10195 197: ok 10196 197: ok 10197 197: ok 10198 197: ok 10199 197: ok 10200 197: ok 10201 197: ok 10202 197: ok 10203 197: ok 10204 197: ok 10205 197: ok 10206 197: ok 10207 197: ok 10208 197: ok 10209 197: ok 10210 197: ok 10211 197: ok 10212 197: ok 10213 197: ok 10214 197: ok 10215 197: ok 10216 197: ok 10217 197: ok 10218 197: ok 10219 197: ok 10220 197: ok 10221 197: ok 10222 197: ok 10223 197: ok 10224 197: ok 10225 197: ok 10226 197: ok 10227 197: ok 10228 197: ok 10229 197: ok 10230 197: ok 10231 197: ok 10232 197: ok 10233 197: ok 10234 197: ok 10235 197: ok 10236 197: ok 10237 197: ok 10238 197: ok 10239 197: ok 10240 197: ok 10241 197: ok 10242 197: ok 10243 197: ok 10244 197: ok 10245 197: ok 10246 197: ok 10247 197: ok 10248 197: ok 10249 197: ok 10250 197: ok 10251 197: ok 10252 197: ok 10253 197: ok 10254 197: ok 10255 197: ok 10256 197: ok 10257 197: ok 10258 197: ok 10259 197: ok 10260 197: ok 10261 197: ok 10262 197: ok 10263 197: ok 10264 197: ok 10265 197: ok 10266 197: ok 10267 197: ok 10268 197: ok 10269 197: ok 10270 197: ok 10271 197: ok 10272 197: ok 10273 197: ok 10274 197: ok 10275 197: ok 10276 197: ok 10277 197: ok 10278 197: ok 10279 197: ok 10280 197: ok 10281 197: ok 10282 197: ok 10283 197: ok 10284 197: ok 10285 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ok 10357 197: ok 10358 197: ok 10359 197: ok 10360 197: ok 10361 197: ok 10362 197: ok 10363 197: ok 10364 197: ok 10365 197: ok 10366 197: ok 10367 197: ok 10368 197: ok 10369 197: ok 10370 197: ok 10371 197: ok 10372 197: ok 10373 197: ok 10374 197: ok 10375 197: ok 10376 197: ok 10377 197: ok 10378 197: ok 10379 197: ok 10380 197: ok 10381 197: ok 10382 197: ok 10383 197: ok 10384 197: ok 10385 197: ok 10386 197: ok 10387 197: ok 10388 197: ok 10389 197: ok 10390 197: ok 10391 197: ok 10392 197: ok 10393 197: ok 10394 197: ok 10395 197: ok 10396 197: ok 10397 197: ok 10398 197: ok 10399 197: ok 10400 197: ok 10401 197: ok 10402 197: ok 10403 197: ok 10404 197: ok 10405 197: ok 10406 197: ok 10407 197: ok 10408 197: ok 10409 197: ok 10410 197: ok 10411 197: ok 10412 197: ok 10413 197: ok 10414 197: ok 10415 197: ok 10416 197: ok 10417 197: ok 10418 197: ok 10419 197: ok 10420 197: ok 10421 197: ok 10422 197: ok 10423 197: ok 10424 197: ok 10425 197: ok 10426 197: ok 10427 197: ok 10428 197: ok 10429 197: ok 10430 197: ok 10431 197: ok 10432 197: ok 10433 197: ok 10434 197: ok 10435 197: ok 10436 197: ok 10437 197: ok 10438 197: ok 10439 197: ok 10440 197: ok 10441 197: ok 10442 197: ok 10443 197: ok 10444 197: ok 10445 197: ok 10446 197: ok 10447 197: ok 10448 197: ok 10449 197: ok 10450 197: ok 10451 197: ok 10452 197: ok 10453 197: ok 10454 197: ok 10455 197: ok 10456 197: ok 10457 197: ok 10458 197: ok 10459 197: ok 10460 197: ok 10461 197: ok 10462 197: ok 10463 197: ok 10464 197: ok 10465 197: ok 10466 197: ok 10467 197: ok 10468 197: ok 10469 197: ok 10470 197: ok 10471 197: ok 10472 197: ok 10473 197: ok 10474 197: ok 10475 197: ok 10476 197: ok 10477 197: ok 10478 197: ok 10479 197: ok 10480 197: ok 10481 197: ok 10482 197: ok 10483 197: ok 10484 197: ok 10485 197: ok 10486 197: ok 10487 197: ok 10488 197: ok 10489 197: ok 10490 197: ok 10491 197: ok 10492 197: ok 10493 197: ok 10494 197: ok 10495 197: ok 10496 197: ok 10497 197: ok 10498 197: ok 10499 197: ok 10500 197: ok 10501 197: ok 10502 197: ok 10503 197: ok 10504 197: ok 10505 197: ok 10506 197: ok 10507 197: ok 10508 197: ok 10509 197: ok 10510 197: ok 10511 197: ok 10512 197: ok 10513 197: ok 10514 197: ok 10515 197: ok 10516 197: ok 10517 197: ok 10518 197: ok 10519 197: ok 10520 197: ok 10521 197: ok 10522 197: ok 10523 197: ok 10524 197: ok 10525 197: ok 10526 197: ok 10527 197: ok 10528 197: ok 10529 197: ok 10530 197: ok 10531 197: ok 10532 197: ok 10533 197: ok 10534 197: ok 10535 197: ok 10536 197: ok 10537 197: ok 10538 197: ok 10539 197: ok 10540 197: ok 10541 197: ok 10542 197: ok 10543 197: ok 10544 197: ok 10545 197: ok 10546 197: ok 10547 197: ok 10548 197: ok 10549 197: ok 10550 197: ok 10551 197: ok 10552 197: ok 10553 197: ok 10554 197: ok 10555 197: ok 10556 197: ok 10557 197: ok 10558 197: ok 10559 197: ok 10560 197: ok 10561 197: ok 10562 197: ok 10563 197: ok 10564 197: ok 10565 197: ok 10566 197: ok 10567 197: ok 10568 197: ok 10569 197: ok 10570 197: ok 10571 197: ok 10572 197: ok 10573 197: ok 10574 197: ok 10575 197: ok 10576 197: ok 10577 197: ok 10578 197: ok 10579 197: ok 10580 197: ok 10581 197: ok 10582 197: ok 10583 197: ok 10584 197: ok 10585 197: ok 10586 197: ok 10587 197: ok 10588 197: ok 10589 197: ok 10590 197: ok 10591 197: ok 10592 197: ok 10593 197: ok 10594 197: ok 10595 197: ok 10596 197: ok 10597 197: ok 10598 197: ok 10599 197: ok 10600 197: ok 10601 197: ok 10602 197: ok 10603 197: ok 10604 197: ok 10605 197: ok 10606 197: ok 10607 197: ok 10608 197: ok 10609 197: ok 10610 197: ok 10611 197: ok 10612 197: ok 10613 197: ok 10614 197: ok 10615 197: ok 10616 197: ok 10617 197: ok 10618 197: ok 10619 197: ok 10620 197: ok 10621 197: ok 10622 197: ok 10623 197: ok 10624 197: ok 10625 197: ok 10626 197: ok 10627 197: ok 10628 197: ok 10629 197: ok 10630 197: ok 10631 197: ok 10632 197: ok 10633 197: ok 10634 197: ok 10635 197: ok 10636 197: ok 10637 197: ok 10638 197: ok 10639 197: ok 10640 197: ok 10641 197: ok 10642 197: ok 10643 197: ok 10644 197: ok 10645 197: ok 10646 197: ok 10647 197: ok 10648 197: ok 10649 197: ok 10650 197: ok 10651 197: ok 10652 197: ok 10653 197: ok 10654 197: ok 10655 197: ok 10656 197: ok 10657 197: ok 10658 197: ok 10659 197: ok 10660 197: ok 10661 197: ok 10662 197: ok 10663 197: ok 10664 197: ok 10665 197: ok 10666 197: ok 10667 197: ok 10668 197: ok 10669 197: ok 10670 197: ok 10671 197: ok 10672 197: ok 10673 197: ok 10674 197: ok 10675 197: ok 10676 197: ok 10677 197: ok 10678 197: ok 10679 197: ok 10680 197: ok 10681 197: ok 10682 197: ok 10683 197: ok 10684 197: ok 10685 197: ok 10686 197: ok 10687 197: ok 10688 197: ok 10689 197: ok 10690 197: ok 10691 197: ok 10692 197: ok 10693 197: ok 10694 197: ok 10695 197: ok 10696 197: ok 10697 197: ok 10698 197: ok 10699 197: ok 10700 197: ok 10701 197: ok 10702 197: ok 10703 197: ok 10704 197: ok 10705 197: ok 10706 197: ok 10707 197: ok 10708 197: ok 10709 197: ok 10710 197: ok 10711 197: ok 10712 197: ok 10713 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ok 10785 197: ok 10786 197: ok 10787 197: ok 10788 197: ok 10789 197: ok 10790 197: ok 10791 197: ok 10792 197: ok 10793 197: ok 10794 197: ok 10795 197: ok 10796 197: ok 10797 197: ok 10798 197: ok 10799 197: ok 10800 197: ok 10801 197: ok 10802 197: ok 10803 197: ok 10804 197: ok 10805 197: ok 10806 197: ok 10807 197: ok 10808 197: ok 10809 197: ok 10810 197: ok 10811 197: ok 10812 197: ok 10813 197: ok 10814 197: ok 10815 197: ok 10816 197: ok 10817 197: ok 10818 197: ok 10819 197: ok 10820 197: ok 10821 197: ok 10822 197: ok 10823 197: ok 10824 197: ok 10825 197: ok 10826 197: ok 10827 197: ok 10828 197: ok 10829 197: ok 10830 197: ok 10831 197: ok 10832 197: ok 10833 197: ok 10834 197: ok 10835 197: ok 10836 197: ok 10837 197: ok 10838 197: ok 10839 197: ok 10840 197: ok 10841 197: ok 10842 197: ok 10843 197: ok 10844 197: ok 10845 197: ok 10846 197: ok 10847 197: ok 10848 197: ok 10849 197: ok 10850 197: ok 10851 197: ok 10852 197: ok 10853 197: ok 10854 197: ok 10855 197: ok 10856 197: ok 10857 197: ok 10858 197: ok 10859 197: ok 10860 197: ok 10861 197: ok 10862 197: ok 10863 197: ok 10864 197: ok 10865 197: ok 10866 197: ok 10867 197: ok 10868 197: ok 10869 197: ok 10870 197: ok 10871 197: ok 10872 197: ok 10873 197: ok 10874 197: ok 10875 197: ok 10876 197: ok 10877 197: ok 10878 197: ok 10879 197: ok 10880 197: ok 10881 197: ok 10882 197: ok 10883 197: ok 10884 197: ok 10885 197: ok 10886 197: ok 10887 197: ok 10888 197: ok 10889 197: ok 10890 197: ok 10891 197: ok 10892 197: ok 10893 197: ok 10894 197: ok 10895 197: ok 10896 197: ok 10897 197: ok 10898 197: ok 10899 197: ok 10900 197: ok 10901 197: ok 10902 197: ok 10903 197: ok 10904 197: ok 10905 197: ok 10906 197: ok 10907 197: ok 10908 197: ok 10909 197: ok 10910 197: ok 10911 197: ok 10912 197: ok 10913 197: ok 10914 197: ok 10915 197: ok 10916 197: ok 10917 197: ok 10918 197: ok 10919 197: ok 10920 197: ok 10921 197: ok 10922 197: ok 10923 197: ok 10924 197: ok 10925 197: ok 10926 197: ok 10927 197: ok 10928 197: ok 10929 197: ok 10930 197: ok 10931 197: ok 10932 197: ok 10933 197: ok 10934 197: ok 10935 197: ok 10936 197: ok 10937 197: ok 10938 197: ok 10939 197: ok 10940 197: ok 10941 197: ok 10942 197: ok 10943 197: ok 10944 197: ok 10945 197: ok 10946 197: ok 10947 197: ok 10948 197: ok 10949 197: ok 10950 197: ok 10951 197: ok 10952 197: ok 10953 197: ok 10954 197: ok 10955 197: ok 10956 197: ok 10957 197: ok 10958 197: ok 10959 197: ok 10960 197: ok 10961 197: ok 10962 197: ok 10963 197: ok 10964 197: ok 10965 197: ok 10966 197: ok 10967 197: ok 10968 197: ok 10969 197: ok 10970 197: ok 10971 197: ok 10972 197: ok 10973 197: ok 10974 197: ok 10975 197: ok 10976 197: ok 10977 197: ok 10978 197: ok 10979 197: ok 10980 197: ok 10981 197: ok 10982 197: ok 10983 197: ok 10984 197: ok 10985 197: ok 10986 197: ok 10987 197: ok 10988 197: ok 10989 197: ok 10990 197: ok 10991 197: ok 10992 197: ok 10993 197: ok 10994 197: ok 10995 197: ok 10996 197: ok 10997 197: ok 10998 197: ok 10999 197: ok 11000 197: ok 11001 197: ok 11002 197: ok 11003 197: ok 11004 197: ok 11005 197: ok 11006 197: ok 11007 197: ok 11008 197: ok 11009 197: ok 11010 197: ok 11011 197: ok 11012 197: ok 11013 197: ok 11014 197: ok 11015 197: ok 11016 197: ok 11017 197: ok 11018 197: ok 11019 197: ok 11020 197: ok 11021 197: ok 11022 197: ok 11023 197: ok 11024 197: ok 11025 197: ok 11026 197: ok 11027 197: ok 11028 197: ok 11029 197: ok 11030 197: ok 11031 197: ok 11032 197: ok 11033 197: ok 11034 197: ok 11035 197: ok 11036 197: ok 11037 197: ok 11038 197: ok 11039 197: ok 11040 197: ok 11041 197: ok 11042 197: ok 11043 197: ok 11044 197: ok 11045 197: ok 11046 197: ok 11047 197: ok 11048 197: ok 11049 197: ok 11050 197: ok 11051 197: ok 11052 197: ok 11053 197: ok 11054 197: ok 11055 197: ok 11056 197: ok 11057 197: ok 11058 197: ok 11059 197: ok 11060 197: ok 11061 197: ok 11062 197: ok 11063 197: ok 11064 197: ok 11065 197: ok 11066 197: ok 11067 197: ok 11068 197: ok 11069 197: ok 11070 197: ok 11071 197: ok 11072 197: ok 11073 197: ok 11074 197: ok 11075 197: ok 11076 197: ok 11077 197: ok 11078 197: ok 11079 197: ok 11080 197: ok 11081 197: ok 11082 197: ok 11083 197: ok 11084 197: ok 11085 197: ok 11086 197: ok 11087 197: ok 11088 197: ok 11089 197: ok 11090 197: ok 11091 197: ok 11092 197: ok 11093 197: ok 11094 197: ok 11095 197: ok 11096 197: ok 11097 197: ok 11098 197: ok 11099 197: ok 11100 197: ok 11101 197: ok 11102 197: ok 11103 197: ok 11104 197: ok 11105 197: ok 11106 197: ok 11107 197: ok 11108 197: ok 11109 197: ok 11110 197: ok 11111 197: ok 11112 197: ok 11113 197: ok 11114 197: ok 11115 197: ok 11116 197: ok 11117 197: ok 11118 197: ok 11119 197: ok 11120 197: ok 11121 197: ok 11122 197: ok 11123 197: ok 11124 197: ok 11125 197: ok 11126 197: ok 11127 197: ok 11128 197: ok 11129 197: ok 11130 197: ok 11131 197: ok 11132 197: ok 11133 197: ok 11134 197: ok 11135 197: ok 11136 197: ok 11137 197: ok 11138 197: ok 11139 197: ok 11140 197: ok 11141 197: ok 11142 197: ok 11143 197: ok 11144 197: ok 11145 197: ok 11146 197: ok 11147 197: ok 11148 197: ok 11149 197: ok 11150 197: ok 11151 197: ok 11152 197: ok 11153 197: ok 11154 197: ok 11155 197: ok 11156 197: ok 11157 197: ok 11158 197: ok 11159 197: ok 11160 197: ok 11161 197: ok 11162 197: ok 11163 197: ok 11164 197: ok 11165 197: ok 11166 197: ok 11167 197: ok 11168 197: ok 11169 197: ok 11170 197: ok 11171 197: ok 11172 197: ok 11173 197: ok 11174 197: ok 11175 197: ok 11176 197: ok 11177 197: ok 11178 197: ok 11179 197: ok 11180 197: ok 11181 197: ok 11182 197: ok 11183 197: ok 11184 197: ok 11185 197: ok 11186 197: ok 11187 197: ok 11188 197: ok 11189 197: ok 11190 197: ok 11191 197: ok 11192 197: ok 11193 197: ok 11194 197: ok 11195 197: ok 11196 197: ok 11197 197: ok 11198 197: ok 11199 197: ok 11200 197: ok 11201 197: ok 11202 197: ok 11203 197: ok 11204 197: ok 11205 197: ok 11206 197: ok 11207 197: ok 11208 197: ok 11209 197: ok 11210 197: ok 11211 197: ok 11212 197: ok 11213 197: ok 11214 197: ok 11215 197: ok 11216 197: ok 11217 197: ok 11218 197: ok 11219 197: ok 11220 197: ok 11221 197: ok 11222 197: ok 11223 197: ok 11224 197: ok 11225 197: ok 11226 197: ok 11227 197: ok 11228 197: ok 11229 197: ok 11230 197: ok 11231 197: ok 11232 197: ok 11233 197: ok 11234 197: ok 11235 197: ok 11236 197: ok 11237 197: ok 11238 197: ok 11239 197: ok 11240 197: ok 11241 197: ok 11242 197: ok 11243 197: ok 11244 197: ok 11245 197: ok 11246 197: ok 11247 197: ok 11248 197: ok 11249 197: ok 11250 197: ok 11251 197: ok 11252 197: ok 11253 197: ok 11254 197: ok 11255 197: ok 11256 197: ok 11257 197: ok 11258 197: ok 11259 197: ok 11260 197: ok 11261 197: ok 11262 197: ok 11263 197: ok 11264 197: ok 11265 197: ok 11266 197: ok 11267 197: ok 11268 197: ok 11269 197: ok 11270 197: ok 11271 197: ok 11272 197: ok 11273 197: ok 11274 197: ok 11275 197: ok 11276 197: ok 11277 197: ok 11278 197: ok 11279 197: ok 11280 197: ok 11281 197: ok 11282 197: ok 11283 197: ok 11284 197: ok 11285 197: ok 11286 197: ok 11287 197: ok 11288 197: ok 11289 197: ok 11290 197: ok 11291 197: ok 11292 197: ok 11293 197: ok 11294 197: ok 11295 197: ok 11296 197: ok 11297 197: ok 11298 197: ok 11299 197: ok 11300 197: ok 11301 197: ok 11302 197: ok 11303 197: ok 11304 197: ok 11305 197: ok 11306 197: ok 11307 197: ok 11308 197: ok 11309 197: ok 11310 197: ok 11311 197: ok 11312 197: ok 11313 197: ok 11314 197: ok 11315 197: ok 11316 197: ok 11317 197: ok 11318 197: ok 11319 197: ok 11320 197: ok 11321 197: ok 11322 197: ok 11323 197: ok 11324 197: ok 11325 197: ok 11326 197: ok 11327 197: ok 11328 197: ok 11329 197: ok 11330 197: ok 11331 197: ok 11332 197: ok 11333 197: ok 11334 197: ok 11335 197: ok 11336 197: ok 11337 197: ok 11338 197: ok 11339 197: ok 11340 197: ok 11341 197: ok 11342 197: ok 11343 197: ok 11344 197: ok 11345 197: ok 11346 197: ok 11347 197: ok 11348 197: ok 11349 197: ok 11350 197: ok 11351 197: ok 11352 197: ok 11353 197: ok 11354 197: ok 11355 197: ok 11356 197: ok 11357 197: ok 11358 197: ok 11359 197: ok 11360 197: ok 11361 197: ok 11362 197: ok 11363 197: ok 11364 197: ok 11365 197: ok 11366 197: ok 11367 197: ok 11368 197: ok 11369 197: ok 11370 197: ok 11371 197: ok 11372 197: ok 11373 197: ok 11374 197: ok 11375 197: ok 11376 197: ok 11377 197: ok 11378 197: ok 11379 197: ok 11380 197: ok 11381 197: ok 11382 197: ok 11383 197: ok 11384 197: ok 11385 197: ok 11386 197: ok 11387 197: ok 11388 197: ok 11389 197: ok 11390 197: ok 11391 197: ok 11392 197: ok 11393 197: ok 11394 197: ok 11395 197: ok 11396 197: ok 11397 197: ok 11398 197: ok 11399 197: ok 11400 197: ok 11401 197: ok 11402 197: ok 11403 197: ok 11404 197: ok 11405 197: ok 11406 197: ok 11407 197: ok 11408 197: ok 11409 197: ok 11410 197: ok 11411 197: ok 11412 197: ok 11413 197: ok 11414 197: ok 11415 197: ok 11416 197: ok 11417 197: ok 11418 197: ok 11419 197: ok 11420 197: ok 11421 197: ok 11422 197: ok 11423 197: ok 11424 197: ok 11425 197: ok 11426 197: ok 11427 197: ok 11428 197: ok 11429 197: ok 11430 197: ok 11431 197: ok 11432 197: ok 11433 197: ok 11434 197: ok 11435 197: ok 11436 197: ok 11437 197: ok 11438 197: ok 11439 197: ok 11440 197: ok 11441 197: ok 11442 197: ok 11443 197: ok 11444 197: ok 11445 197: ok 11446 197: ok 11447 197: ok 11448 197: ok 11449 197: ok 11450 197: ok 11451 197: ok 11452 197: ok 11453 197: ok 11454 197: ok 11455 197: ok 11456 197: ok 11457 197: ok 11458 197: ok 11459 197: ok 11460 197: ok 11461 197: ok 11462 197: ok 11463 197: ok 11464 197: ok 11465 197: ok 11466 197: ok 11467 197: ok 11468 197: ok 11469 197: ok 11470 197: ok 11471 197: ok 11472 197: ok 11473 197: ok 11474 197: ok 11475 197: ok 11476 197: ok 11477 197: ok 11478 197: ok 11479 197: ok 11480 197: ok 11481 197: ok 11482 197: ok 11483 197: ok 11484 197: ok 11485 197: ok 11486 197: ok 11487 197: ok 11488 197: ok 11489 197: ok 11490 197: ok 11491 197: ok 11492 197: ok 11493 197: ok 11494 197: ok 11495 197: ok 11496 197: ok 11497 197: ok 11498 197: ok 11499 197: ok 11500 197: ok 11501 197: ok 11502 197: ok 11503 197: ok 11504 197: ok 11505 197: ok 11506 197: ok 11507 197: ok 11508 197: ok 11509 197: ok 11510 197: ok 11511 197: ok 11512 197: ok 11513 197: ok 11514 197: ok 11515 197: ok 11516 197: ok 11517 197: ok 11518 197: ok 11519 197: ok 11520 197: ok 11521 197: ok 11522 197: ok 11523 197: ok 11524 197: ok 11525 197: ok 11526 197: ok 11527 197: ok 11528 197: ok 11529 197: ok 11530 197: ok 11531 197: ok 11532 197: ok 11533 197: ok 11534 197: ok 11535 197: ok 11536 197: ok 11537 197: ok 11538 197: ok 11539 197: ok 11540 197: ok 11541 197: ok 11542 197: ok 11543 197: ok 11544 197: ok 11545 197: ok 11546 197: ok 11547 197: ok 11548 197: ok 11549 197: ok 11550 197: ok 11551 197: ok 11552 197: ok 11553 197: ok 11554 197: ok 11555 197: ok 11556 197: ok 11557 197: ok 11558 197: ok 11559 197: ok 11560 197: ok 11561 197: ok 11562 197: ok 11563 197: ok 11564 197: ok 11565 197: ok 11566 197: ok 11567 197: ok 11568 197: ok 11569 197: ok 11570 197: ok 11571 197: ok 11572 197: ok 11573 197: ok 11574 197: ok 11575 197: ok 11576 197: ok 11577 197: ok 11578 197: ok 11579 197: ok 11580 197: ok 11581 197: ok 11582 197: ok 11583 197: ok 11584 197: ok 11585 197: ok 11586 197: ok 11587 197: ok 11588 197: ok 11589 197: ok 11590 197: ok 11591 197: ok 11592 197: ok 11593 197: ok 11594 197: ok 11595 197: ok 11596 197: ok 11597 197: ok 11598 197: ok 11599 197: ok 11600 197: ok 11601 197: ok 11602 197: ok 11603 197: ok 11604 197: ok 11605 197: ok 11606 197: ok 11607 197: ok 11608 197: ok 11609 197: ok 11610 197: ok 11611 197: ok 11612 197: ok 11613 197: ok 11614 197: ok 11615 197: ok 11616 197: ok 11617 197: ok 11618 197: ok 11619 197: ok 11620 197: ok 11621 197: ok 11622 197: ok 11623 197: ok 11624 197: ok 11625 197: ok 11626 197: ok 11627 197: ok 11628 197: ok 11629 197: ok 11630 197: ok 11631 197: ok 11632 197: ok 11633 197: ok 11634 197: ok 11635 197: ok 11636 197: ok 11637 197: ok 11638 197: ok 11639 197: ok 11640 197: ok 11641 197: ok 11642 197: ok 11643 197: ok 11644 197: ok 11645 197: ok 11646 197: ok 11647 197: ok 11648 197: ok 11649 197: ok 11650 197: ok 11651 197: ok 11652 197: ok 11653 197: ok 11654 197: ok 11655 197: ok 11656 197: ok 11657 197: ok 11658 197: ok 11659 197: ok 11660 197: ok 11661 197: ok 11662 197: ok 11663 197: ok 11664 197: ok 11665 197: ok 11666 197: ok 11667 197: ok 11668 197: ok 11669 197: ok 11670 197: ok 11671 197: ok 11672 197: ok 11673 197: ok 11674 197: ok 11675 197: ok 11676 197: ok 11677 197: ok 11678 197: ok 11679 197: ok 11680 197: ok 11681 197: ok 11682 197: ok 11683 197: ok 11684 197: ok 11685 197: ok 11686 197: ok 11687 197: ok 11688 197: ok 11689 197: ok 11690 197: ok 11691 197: ok 11692 197: ok 11693 197: ok 11694 197: ok 11695 197: ok 11696 197: ok 11697 197: ok 11698 197: ok 11699 197: ok 11700 197: ok 11701 197: ok 11702 197: ok 11703 197: ok 11704 197: ok 11705 197: ok 11706 197: ok 11707 197: ok 11708 197: ok 11709 197: ok 11710 197: ok 11711 197: ok 11712 197: ok 11713 197: ok 11714 197: ok 11715 197: ok 11716 197: ok 11717 197: ok 11718 197: ok 11719 197: ok 11720 197: ok 11721 197: ok 11722 197: ok 11723 197: ok 11724 197: ok 11725 197: ok 11726 197: ok 11727 197: ok 11728 197: ok 11729 197: ok 11730 197: ok 11731 197: ok 11732 197: ok 11733 197: ok 11734 197: ok 11735 197: ok 11736 197: ok 11737 197: ok 11738 197: ok 11739 197: ok 11740 197: ok 11741 197: ok 11742 197: ok 11743 197: ok 11744 197: ok 11745 197: ok 11746 197: ok 11747 197: ok 11748 197: ok 11749 197: ok 11750 197: ok 11751 197: ok 11752 197: ok 11753 197: ok 11754 197: ok 11755 197: ok 11756 197: ok 11757 197: ok 11758 197: ok 11759 197: ok 11760 197: ok 11761 197: ok 11762 197: ok 11763 197: ok 11764 197: ok 11765 197: ok 11766 197: ok 11767 197: ok 11768 197: ok 11769 197: ok 11770 197: ok 11771 197: ok 11772 197: ok 11773 197: ok 11774 197: ok 11775 197: ok 11776 197: ok 11777 197: ok 11778 197: ok 11779 197: ok 11780 197: ok 11781 197: ok 11782 197: ok 11783 197: ok 11784 197: ok 11785 197: ok 11786 197: ok 11787 197: ok 11788 197: ok 11789 197: ok 11790 197: ok 11791 197: ok 11792 197: ok 11793 197: ok 11794 197: ok 11795 197: ok 11796 197: ok 11797 197: ok 11798 197: ok 11799 197: ok 11800 197: ok 11801 197: ok 11802 197: ok 11803 197: ok 11804 197: ok 11805 197: ok 11806 197: ok 11807 197: ok 11808 197: ok 11809 197: ok 11810 197: ok 11811 197: ok 11812 197: ok 11813 197: ok 11814 197: ok 11815 197: ok 11816 197: ok 11817 197: ok 11818 197: ok 11819 197: ok 11820 197: ok 11821 197: ok 11822 197: ok 11823 197: ok 11824 197: ok 11825 197: ok 11826 197: ok 11827 197: ok 11828 197: ok 11829 197: ok 11830 197: ok 11831 197: ok 11832 197: ok 11833 197: ok 11834 197: ok 11835 197: ok 11836 197: ok 11837 197: ok 11838 197: ok 11839 197: ok 11840 197: ok 11841 197: ok 11842 197: ok 11843 197: ok 11844 197: ok 11845 197: ok 11846 197: ok 11847 197: ok 11848 197: ok 11849 197: ok 11850 197: ok 11851 197: ok 11852 197: ok 11853 197: ok 11854 197: ok 11855 197: ok 11856 197: ok 11857 197: ok 11858 197: ok 11859 197: ok 11860 197: ok 11861 197: ok 11862 197: ok 11863 197: ok 11864 197: ok 11865 197: ok 11866 197: ok 11867 197: ok 11868 197: ok 11869 197: ok 11870 197: ok 11871 197: ok 11872 197: ok 11873 197: ok 11874 197: ok 11875 197: ok 11876 197: ok 11877 197: ok 11878 197: ok 11879 197: ok 11880 197: ok 11881 197: ok 11882 197: ok 11883 197: ok 11884 197: ok 11885 197: ok 11886 197: ok 11887 197: ok 11888 197: ok 11889 197: ok 11890 197: ok 11891 197: ok 11892 197: ok 11893 197: ok 11894 197: ok 11895 197: ok 11896 197: ok 11897 197: ok 11898 197: ok 11899 197: ok 11900 197: ok 11901 197: ok 11902 197: ok 11903 197: ok 11904 197: ok 11905 197: ok 11906 197: ok 11907 197: ok 11908 197: ok 11909 197: ok 11910 197: ok 11911 197: ok 11912 197: ok 11913 197: ok 11914 197: ok 11915 197: ok 11916 197: ok 11917 197: ok 11918 197: ok 11919 197: ok 11920 197: ok 11921 197: ok 11922 197: ok 11923 197: ok 11924 197: ok 11925 197: ok 11926 197: ok 11927 197: ok 11928 197: ok 11929 197: ok 11930 197: ok 11931 197: ok 11932 197: ok 11933 197: ok 11934 197: ok 11935 197: ok 11936 197: ok 11937 197: ok 11938 197: ok 11939 197: ok 11940 197: ok 11941 197: ok 11942 197: ok 11943 197: ok 11944 197: ok 11945 197: ok 11946 197: ok 11947 197: ok 11948 197: ok 11949 197: ok 11950 197: ok 11951 197: ok 11952 197: ok 11953 197: ok 11954 197: ok 11955 197: ok 11956 197: ok 11957 197: ok 11958 197: ok 11959 197: ok 11960 197: ok 11961 197: ok 11962 197: ok 11963 197: ok 11964 197: ok 11965 197: ok 11966 197: ok 11967 197: ok 11968 197: ok 11969 197: ok 11970 197: ok 11971 197: ok 11972 197: ok 11973 197: ok 11974 197: ok 11975 197: ok 11976 197: ok 11977 197: ok 11978 197: ok 11979 197: ok 11980 197: ok 11981 197: ok 11982 197: ok 11983 197: ok 11984 197: ok 11985 197: ok 11986 197: ok 11987 197: ok 11988 197: ok 11989 197: ok 11990 197: ok 11991 197: ok 11992 197: ok 11993 197: ok 11994 197: ok 11995 197: ok 11996 197: ok 11997 197: ok 11998 197: ok 11999 197: ok 12000 197: ok 12001 197: ok 12002 197: ok 12003 197: ok 12004 197: ok 12005 197: ok 12006 197: ok 12007 197: ok 12008 197: ok 12009 197: ok 12010 197: ok 12011 197: ok 12012 197: ok 12013 197: ok 12014 197: ok 12015 197: ok 12016 197: ok 12017 197: ok 12018 197: ok 12019 197: ok 12020 197: ok 12021 197: ok 12022 197: ok 12023 197: ok 12024 197: ok 12025 197: ok 12026 197: ok 12027 197: ok 12028 197: ok 12029 197: ok 12030 197: ok 12031 197: ok 12032 197: ok 12033 197: ok 12034 197: ok 12035 197: ok 12036 197: ok 12037 197: ok 12038 197: ok 12039 197: ok 12040 197: ok 12041 197: ok 12042 197: ok 12043 197: ok 12044 197: ok 12045 197: ok 12046 197: ok 12047 197: ok 12048 197: ok 12049 197: ok 12050 197: ok 12051 197: ok 12052 197: ok 12053 197: ok 12054 197: ok 12055 197: ok 12056 197: ok 12057 197: ok 12058 197: ok 12059 197: ok 12060 197: ok 12061 197: ok 12062 197: ok 12063 197: ok 12064 197: ok 12065 197: ok 12066 197: ok 12067 197: ok 12068 197: ok 12069 197: ok 12070 197: ok 12071 197: ok 12072 197: ok 12073 197: ok 12074 197: ok 12075 197: ok 12076 197: ok 12077 197: ok 12078 197: ok 12079 197: ok 12080 197: ok 12081 197: ok 12082 197: ok 12083 197: ok 12084 197: ok 12085 197: ok 12086 197: ok 12087 197: ok 12088 197: ok 12089 197: ok 12090 197: ok 12091 197: ok 12092 197: ok 12093 197: ok 12094 197: ok 12095 197: ok 12096 197: ok 12097 197: ok 12098 197: ok 12099 197: ok 12100 197: ok 12101 197: ok 12102 197: ok 12103 197: ok 12104 197: ok 12105 197: ok 12106 197: ok 12107 197: ok 12108 197: ok 12109 197: ok 12110 197: ok 12111 197: ok 12112 197: ok 12113 197: ok 12114 197: ok 12115 197: ok 12116 197: ok 12117 197: ok 12118 197: ok 12119 197: ok 12120 197: ok 12121 197: ok 12122 197: ok 12123 197: ok 12124 197: ok 12125 197: ok 12126 197: ok 12127 197: ok 12128 197: ok 12129 197: ok 12130 197: ok 12131 197: ok 12132 197: ok 12133 197: ok 12134 197: ok 12135 197: ok 12136 197: ok 12137 197: ok 12138 197: ok 12139 197: ok 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ok 12283 197: ok 12284 197: ok 12285 197: ok 12286 197: ok 12287 197: ok 12288 197: ok 12289 197: ok 12290 197: ok 12291 197: ok 12292 197: ok 12293 197: ok 12294 197: ok 12295 197: ok 12296 197: ok 12297 197: ok 12298 197: ok 12299 197: ok 12300 197: ok 12301 197: ok 12302 197: ok 12303 197: ok 12304 197: ok 12305 197: ok 12306 197: ok 12307 197: ok 12308 197: ok 12309 197: ok 12310 197: ok 12311 197: ok 12312 197: ok 12313 197: ok 12314 197: ok 12315 197: ok 12316 197: ok 12317 197: ok 12318 197: ok 12319 197: ok 12320 197: ok 12321 197: ok 12322 197: ok 12323 197: ok 12324 197: ok 12325 197: ok 12326 197: ok 12327 197: ok 12328 197: ok 12329 197: ok 12330 197: ok 12331 197: ok 12332 197: ok 12333 197: ok 12334 197: ok 12335 197: ok 12336 197: ok 12337 197: ok 12338 197: ok 12339 197: ok 12340 197: ok 12341 197: ok 12342 197: ok 12343 197: ok 12344 197: ok 12345 197: ok 12346 197: ok 12347 197: ok 12348 197: ok 12349 197: ok 12350 197: ok 12351 197: ok 12352 197: ok 12353 197: ok 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ok 12497 197: ok 12498 197: ok 12499 197: ok 12500 197: ok 12501 197: ok 12502 197: ok 12503 197: ok 12504 197: ok 12505 197: ok 12506 197: ok 12507 197: ok 12508 197: ok 12509 197: ok 12510 197: ok 12511 197: ok 12512 197: ok 12513 197: ok 12514 197: ok 12515 197: ok 12516 197: ok 12517 197: ok 12518 197: ok 12519 197: ok 12520 197: ok 12521 197: ok 12522 197: ok 12523 197: ok 12524 197: ok 12525 197: ok 12526 197: ok 12527 197: ok 12528 197: ok 12529 197: ok 12530 197: ok 12531 197: ok 12532 197: ok 12533 197: ok 12534 197: ok 12535 197: ok 12536 197: ok 12537 197: ok 12538 197: ok 12539 197: ok 12540 197: ok 12541 197: ok 12542 197: ok 12543 197: ok 12544 197: ok 12545 197: ok 12546 197: ok 12547 197: ok 12548 197: ok 12549 197: ok 12550 197: ok 12551 197: ok 12552 197: ok 12553 197: ok 12554 197: ok 12555 197: ok 12556 197: ok 12557 197: ok 12558 197: ok 12559 197: ok 12560 197: ok 12561 197: ok 12562 197: ok 12563 197: ok 12564 197: ok 12565 197: ok 12566 197: ok 12567 197: ok 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ok 12711 197: ok 12712 197: ok 12713 197: ok 12714 197: ok 12715 197: ok 12716 197: ok 12717 197: ok 12718 197: ok 12719 197: ok 12720 197: ok 12721 197: ok 12722 197: ok 12723 197: ok 12724 197: ok 12725 197: ok 12726 197: ok 12727 197: ok 12728 197: ok 12729 197: ok 12730 197: ok 12731 197: ok 12732 197: ok 12733 197: ok 12734 197: ok 12735 197: ok 12736 197: ok 12737 197: ok 12738 197: ok 12739 197: ok 12740 197: ok 12741 197: ok 12742 197: ok 12743 197: ok 12744 197: ok 12745 197: ok 12746 197: ok 12747 197: ok 12748 197: ok 12749 197: ok 12750 197: ok 12751 197: ok 12752 197: ok 12753 197: ok 12754 197: ok 12755 197: ok 12756 197: ok 12757 197: ok 12758 197: ok 12759 197: ok 12760 197: ok 12761 197: ok 12762 197: ok 12763 197: ok 12764 197: ok 12765 197: ok 12766 197: ok 12767 197: ok 12768 197: ok 12769 197: ok 12770 197: ok 12771 197: ok 12772 197: ok 12773 197: ok 12774 197: ok 12775 197: ok 12776 197: ok 12777 197: ok 12778 197: ok 12779 197: ok 12780 197: ok 12781 197: ok 12782 197: ok 12783 197: ok 12784 197: ok 12785 197: ok 12786 197: ok 12787 197: ok 12788 197: ok 12789 197: ok 12790 197: ok 12791 197: ok 12792 197: ok 12793 197: ok 12794 197: ok 12795 197: ok 12796 197: ok 12797 197: ok 12798 197: ok 12799 197: ok 12800 197: ok 12801 197: ok 12802 197: ok 12803 197: ok 12804 197: ok 12805 197: ok 12806 197: ok 12807 197: ok 12808 197: ok 12809 197: ok 12810 197: ok 12811 197: ok 12812 197: ok 12813 197: ok 12814 197: ok 12815 197: ok 12816 197: ok 12817 197: ok 12818 197: ok 12819 197: ok 12820 197: ok 12821 197: ok 12822 197: ok 12823 197: ok 12824 197: ok 12825 197: ok 12826 197: ok 12827 197: ok 12828 197: ok 12829 197: ok 12830 197: ok 12831 197: ok 12832 197: ok 12833 197: ok 12834 197: ok 12835 197: ok 12836 197: ok 12837 197: ok 12838 197: ok 12839 197: ok 12840 197: ok 12841 197: ok 12842 197: ok 12843 197: ok 12844 197: ok 12845 197: ok 12846 197: ok 12847 197: ok 12848 197: ok 12849 197: ok 12850 197: ok 12851 197: ok 12852 197: ok 12853 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ok 12925 197: ok 12926 197: ok 12927 197: ok 12928 197: ok 12929 197: ok 12930 197: ok 12931 197: ok 12932 197: ok 12933 197: ok 12934 197: ok 12935 197: ok 12936 197: ok 12937 197: ok 12938 197: ok 12939 197: ok 12940 197: ok 12941 197: ok 12942 197: ok 12943 197: ok 12944 197: ok 12945 197: ok 12946 197: ok 12947 197: ok 12948 197: ok 12949 197: ok 12950 197: ok 12951 197: ok 12952 197: ok 12953 197: ok 12954 197: ok 12955 197: ok 12956 197: ok 12957 197: ok 12958 197: ok 12959 197: ok 12960 197: ok 12961 197: ok 12962 197: ok 12963 197: ok 12964 197: ok 12965 197: ok 12966 197: ok 12967 197: ok 12968 197: ok 12969 197: ok 12970 197: ok 12971 197: ok 12972 197: ok 12973 197: ok 12974 197: ok 12975 197: ok 12976 197: ok 12977 197: ok 12978 197: ok 12979 197: ok 12980 197: ok 12981 197: ok 12982 197: ok 12983 197: ok 12984 197: ok 12985 197: ok 12986 197: ok 12987 197: ok 12988 197: ok 12989 197: ok 12990 197: ok 12991 197: ok 12992 197: ok 12993 197: ok 12994 197: ok 12995 197: ok 12996 197: ok 12997 197: ok 12998 197: ok 12999 197: ok 13000 197: ok 13001 197: ok 13002 197: ok 13003 197: ok 13004 197: ok 13005 197: ok 13006 197: ok 13007 197: ok 13008 197: ok 13009 197: ok 13010 197: ok 13011 197: ok 13012 197: ok 13013 197: ok 13014 197: ok 13015 197: ok 13016 197: ok 13017 197: ok 13018 197: ok 13019 197: ok 13020 197: ok 13021 197: ok 13022 197: ok 13023 197: ok 13024 197: ok 13025 197: ok 13026 197: ok 13027 197: ok 13028 197: ok 13029 197: ok 13030 197: ok 13031 197: ok 13032 197: ok 13033 197: ok 13034 197: ok 13035 197: ok 13036 197: ok 13037 197: ok 13038 197: ok 13039 197: ok 13040 197: ok 13041 197: ok 13042 197: ok 13043 197: ok 13044 197: ok 13045 197: ok 13046 197: ok 13047 197: ok 13048 197: ok 13049 197: ok 13050 197: ok 13051 197: ok 13052 197: ok 13053 197: ok 13054 197: ok 13055 197: ok 13056 197: ok 13057 197: ok 13058 197: ok 13059 197: ok 13060 197: ok 13061 197: ok 13062 197: ok 13063 197: ok 13064 197: ok 13065 197: ok 13066 197: ok 13067 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ok 13139 197: ok 13140 197: ok 13141 197: ok 13142 197: ok 13143 197: ok 13144 197: ok 13145 197: ok 13146 197: ok 13147 197: ok 13148 197: ok 13149 197: ok 13150 197: ok 13151 197: ok 13152 197: ok 13153 197: ok 13154 197: ok 13155 197: ok 13156 197: ok 13157 197: ok 13158 197: ok 13159 197: ok 13160 197: ok 13161 197: ok 13162 197: ok 13163 197: ok 13164 197: ok 13165 197: ok 13166 197: ok 13167 197: ok 13168 197: ok 13169 197: ok 13170 197: ok 13171 197: ok 13172 197: ok 13173 197: ok 13174 197: ok 13175 197: ok 13176 197: ok 13177 197: ok 13178 197: ok 13179 197: ok 13180 197: ok 13181 197: ok 13182 197: ok 13183 197: ok 13184 197: ok 13185 197: ok 13186 197: ok 13187 197: ok 13188 197: ok 13189 197: ok 13190 197: ok 13191 197: ok 13192 197: ok 13193 197: ok 13194 197: ok 13195 197: ok 13196 197: ok 13197 197: ok 13198 197: ok 13199 197: ok 13200 197: ok 13201 197: ok 13202 197: ok 13203 197: ok 13204 197: ok 13205 197: ok 13206 197: ok 13207 197: ok 13208 197: ok 13209 197: ok 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ok 14209 197: ok 14210 197: ok 14211 197: ok 14212 197: ok 14213 197: ok 14214 197: ok 14215 197: ok 14216 197: ok 14217 197: ok 14218 197: ok 14219 197: ok 14220 197: ok 14221 197: ok 14222 197: ok 14223 197: ok 14224 197: ok 14225 197: ok 14226 197: ok 14227 197: ok 14228 197: ok 14229 197: ok 14230 197: ok 14231 197: ok 14232 197: ok 14233 197: ok 14234 197: ok 14235 197: ok 14236 197: ok 14237 197: ok 14238 197: ok 14239 197: ok 14240 197: ok 14241 197: ok 14242 197: ok 14243 197: ok 14244 197: ok 14245 197: ok 14246 197: ok 14247 197: ok 14248 197: ok 14249 197: ok 14250 197: ok 14251 197: ok 14252 197: ok 14253 197: ok 14254 197: ok 14255 197: ok 14256 197: ok 14257 197: ok 14258 197: ok 14259 197: ok 14260 197: ok 14261 197: ok 14262 197: ok 14263 197: ok 14264 197: ok 14265 197: ok 14266 197: ok 14267 197: ok 14268 197: ok 14269 197: ok 14270 197: ok 14271 197: ok 14272 197: ok 14273 197: ok 14274 197: ok 14275 197: ok 14276 197: ok 14277 197: ok 14278 197: ok 14279 197: ok 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ok 14423 197: ok 14424 197: ok 14425 197: ok 14426 197: ok 14427 197: ok 14428 197: ok 14429 197: ok 14430 197: ok 14431 197: ok 14432 197: ok 14433 197: ok 14434 197: ok 14435 197: ok 14436 197: ok 14437 197: ok 14438 197: ok 14439 197: ok 14440 197: ok 14441 197: ok 14442 197: ok 14443 197: ok 14444 197: ok 14445 197: ok 14446 197: ok 14447 197: ok 14448 197: ok 14449 197: ok 14450 197: ok 14451 197: ok 14452 197: ok 14453 197: ok 14454 197: ok 14455 197: ok 14456 197: ok 14457 197: ok 14458 197: ok 14459 197: ok 14460 197: ok 14461 197: ok 14462 197: ok 14463 197: ok 14464 197: ok 14465 197: ok 14466 197: ok 14467 197: ok 14468 197: ok 14469 197: ok 14470 197: ok 14471 197: ok 14472 197: ok 14473 197: ok 14474 197: ok 14475 197: ok 14476 197: ok 14477 197: ok 14478 197: ok 14479 197: ok 14480 197: ok 14481 197: ok 14482 197: ok 14483 197: ok 14484 197: ok 14485 197: ok 14486 197: ok 14487 197: ok 14488 197: ok 14489 197: ok 14490 197: ok 14491 197: ok 14492 197: ok 14493 197: ok 14494 197: ok 14495 197: ok 14496 197: ok 14497 197: ok 14498 197: ok 14499 197: ok 14500 197: ok 14501 197: ok 14502 197: ok 14503 197: ok 14504 197: ok 14505 197: ok 14506 197: ok 14507 197: ok 14508 197: ok 14509 197: ok 14510 197: ok 14511 197: ok 14512 197: ok 14513 197: ok 14514 197: ok 14515 197: ok 14516 197: ok 14517 197: ok 14518 197: ok 14519 197: ok 14520 197: ok 14521 197: ok 14522 197: ok 14523 197: ok 14524 197: ok 14525 197: ok 14526 197: ok 14527 197: ok 14528 197: ok 14529 197: ok 14530 197: ok 14531 197: ok 14532 197: ok 14533 197: ok 14534 197: ok 14535 197: ok 14536 197: ok 14537 197: ok 14538 197: ok 14539 197: ok 14540 197: ok 14541 197: ok 14542 197: ok 14543 197: ok 14544 197: ok 14545 197: ok 14546 197: ok 14547 197: ok 14548 197: ok 14549 197: ok 14550 197: ok 14551 197: ok 14552 197: ok 14553 197: ok 14554 197: ok 14555 197: ok 14556 197: ok 14557 197: ok 14558 197: ok 14559 197: ok 14560 197: ok 14561 197: ok 14562 197: ok 14563 197: ok 14564 197: ok 14565 197: ok 14566 197: ok 14567 197: ok 14568 197: ok 14569 197: ok 14570 197: ok 14571 197: ok 14572 197: ok 14573 197: ok 14574 197: ok 14575 197: ok 14576 197: ok 14577 197: ok 14578 197: ok 14579 197: ok 14580 197: ok 14581 197: ok 14582 197: ok 14583 197: ok 14584 197: ok 14585 197: ok 14586 197: ok 14587 197: ok 14588 197: ok 14589 197: ok 14590 197: ok 14591 197: ok 14592 197: ok 14593 197: ok 14594 197: ok 14595 197: ok 14596 197: ok 14597 197: ok 14598 197: ok 14599 197: ok 14600 197: ok 14601 197: ok 14602 197: ok 14603 197: ok 14604 197: ok 14605 197: ok 14606 197: ok 14607 197: ok 14608 197: ok 14609 197: ok 14610 197: ok 14611 197: ok 14612 197: ok 14613 197: ok 14614 197: ok 14615 197: ok 14616 197: ok 14617 197: ok 14618 197: ok 14619 197: ok 14620 197: ok 14621 197: ok 14622 197: ok 14623 197: ok 14624 197: ok 14625 197: ok 14626 197: ok 14627 197: ok 14628 197: ok 14629 197: ok 14630 197: ok 14631 197: ok 14632 197: ok 14633 197: ok 14634 197: ok 14635 197: ok 14636 197: ok 14637 197: ok 14638 197: ok 14639 197: ok 14640 197: ok 14641 197: ok 14642 197: ok 14643 197: ok 14644 197: ok 14645 197: ok 14646 197: ok 14647 197: ok 14648 197: ok 14649 197: ok 14650 197: ok 14651 197: ok 14652 197: ok 14653 197: ok 14654 197: ok 14655 197: ok 14656 197: ok 14657 197: ok 14658 197: ok 14659 197: ok 14660 197: ok 14661 197: ok 14662 197: ok 14663 197: ok 14664 197: ok 14665 197: ok 14666 197: ok 14667 197: ok 14668 197: ok 14669 197: ok 14670 197: ok 14671 197: ok 14672 197: ok 14673 197: ok 14674 197: ok 14675 197: ok 14676 197: ok 14677 197: ok 14678 197: ok 14679 197: ok 14680 197: ok 14681 197: ok 14682 197: ok 14683 197: ok 14684 197: ok 14685 197: ok 14686 197: ok 14687 197: ok 14688 197: ok 14689 197: ok 14690 197: ok 14691 197: ok 14692 197: ok 14693 197: ok 14694 197: ok 14695 197: ok 14696 197: ok 14697 197: ok 14698 197: ok 14699 197: ok 14700 197: ok 14701 197: ok 14702 197: ok 14703 197: ok 14704 197: ok 14705 197: ok 14706 197: ok 14707 197: ok 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197: ok 14780 197: ok 14781 197: ok 14782 197: ok 14783 197: ok 14784 197: ok 14785 197: ok 14786 197: ok 14787 197: ok 14788 197: ok 14789 197: ok 14790 197: ok 14791 197: ok 14792 197: ok 14793 197: ok 14794 197: ok 14795 197: ok 14796 197: ok 14797 197: ok 14798 197: ok 14799 197: ok 14800 197: ok 14801 197: ok 14802 197: ok 14803 197: ok 14804 197: ok 14805 197: ok 14806 197: ok 14807 197: ok 14808 197: ok 14809 197: ok 14810 197: ok 14811 197: ok 14812 197: ok 14813 197: ok 14814 197: ok 14815 197: ok 14816 197: ok 14817 197: ok 14818 197: ok 14819 197: ok 14820 197: ok 14821 197: ok 14822 197: ok 14823 197: ok 14824 197: ok 14825 197: ok 14826 197: ok 14827 197: ok 14828 197: ok 14829 197: ok 14830 197: ok 14831 197: ok 14832 197: ok 14833 197: ok 14834 197: ok 14835 197: ok 14836 197: ok 14837 197: ok 14838 197: ok 14839 197: ok 14840 197: ok 14841 197: ok 14842 197: ok 14843 197: ok 14844 197: ok 14845 197: ok 14846 197: ok 14847 197: ok 14848 197: ok 14849 197: ok 14850 197: ok 14851 197: ok 14852 197: ok 14853 197: ok 14854 197: ok 14855 197: ok 14856 197: ok 14857 197: ok 14858 197: ok 14859 197: ok 14860 197: ok 14861 197: ok 14862 197: ok 14863 197: ok 14864 197: ok 14865 197: ok 14866 197: ok 14867 197: ok 14868 197: ok 14869 197: ok 14870 197: ok 14871 197: ok 14872 197: ok 14873 197: ok 14874 197: ok 14875 197: ok 14876 197: ok 14877 197: ok 14878 197: ok 14879 197: ok 14880 197: ok 14881 197: ok 14882 197: ok 14883 197: ok 14884 197: ok 14885 197: ok 14886 197: ok 14887 197: ok 14888 197: ok 14889 197: ok 14890 197: ok 14891 197: ok 14892 197: ok 14893 197: ok 14894 197: ok 14895 197: ok 14896 197: ok 14897 197: ok 14898 197: ok 14899 197: ok 14900 197: ok 14901 197: ok 14902 197: ok 14903 197: ok 14904 197: ok 14905 197: ok 14906 197: ok 14907 197: ok 14908 197: ok 14909 197: ok 14910 197: ok 14911 197: ok 14912 197: ok 14913 197: ok 14914 197: ok 14915 197: ok 14916 197: ok 14917 197: ok 14918 197: ok 14919 197: ok 14920 197: ok 14921 197: ok 14922 197: ok 14923 197: ok 14924 197: ok 14925 197: ok 14926 197: ok 14927 197: ok 14928 197: ok 14929 197: ok 14930 197: ok 14931 197: ok 14932 197: ok 14933 197: ok 14934 197: ok 14935 197: ok 14936 197: ok 14937 197: ok 14938 197: ok 14939 197: ok 14940 197: ok 14941 197: ok 14942 197: ok 14943 197: ok 14944 197: ok 14945 197: ok 14946 197: ok 14947 197: ok 14948 197: ok 14949 197: ok 14950 197: ok 14951 197: ok 14952 197: ok 14953 197: ok 14954 197: ok 14955 197: ok 14956 197: ok 14957 197: ok 14958 197: ok 14959 197: ok 14960 197: ok 14961 197: ok 14962 197: ok 14963 197: ok 14964 197: ok 14965 197: ok 14966 197: ok 14967 197: ok 14968 197: ok 14969 197: ok 14970 197: ok 14971 197: ok 14972 197: ok 14973 197: ok 14974 197: ok 14975 197: ok 14976 197: ok 14977 197: ok 14978 197: ok 14979 197: ok 14980 197: ok 14981 197: ok 14982 197: ok 14983 197: ok 14984 197: ok 14985 197: ok 14986 197: ok 14987 197: ok 14988 197: ok 14989 197: ok 14990 197: ok 14991 197: ok 14992 197: ok 14993 197: ok 14994 197: ok 14995 197: ok 14996 197: ok 14997 197: ok 14998 197: ok 14999 197: ok 15000 197: ok 15001 197: ok 15002 197: ok 15003 197: ok 15004 197: ok 15005 197: ok 15006 197: ok 15007 197: ok 15008 197: ok 15009 197: ok 15010 197: ok 15011 197: ok 15012 197: ok 15013 197: ok 15014 197: ok 15015 197: ok 15016 197: ok 15017 197: ok 15018 197: ok 15019 197: ok 15020 197: ok 15021 197: ok 15022 197: ok 15023 197: ok 15024 197: ok 15025 197: ok 15026 197: ok 15027 197: ok 15028 197: ok 15029 197: ok 15030 197: ok 15031 197: ok 15032 197: ok 15033 197: ok 15034 197: ok 15035 197: ok 15036 197: ok 15037 197: ok 15038 197: ok 15039 197: ok 15040 197: ok 15041 197: ok 15042 197: ok 15043 197: ok 15044 197: ok 15045 197: ok 15046 197: ok 15047 197: ok 15048 197: ok 15049 197: ok 15050 197: ok 15051 197: ok 15052 197: ok 15053 197: ok 15054 197: ok 15055 197: ok 15056 197: ok 15057 197: ok 15058 197: ok 15059 197: ok 15060 197: ok 15061 197: ok 15062 197: ok 15063 197: ok 15064 197: ok 15065 197: ok 15066 197: ok 15067 197: ok 15068 197: ok 15069 197: ok 15070 197: ok 15071 197: ok 15072 197: ok 15073 197: ok 15074 197: ok 15075 197: ok 15076 197: ok 15077 197: ok 15078 197: ok 15079 197: ok 15080 197: ok 15081 197: ok 15082 197: ok 15083 197: ok 15084 197: ok 15085 197: ok 15086 197: ok 15087 197: ok 15088 197: ok 15089 197: ok 15090 197: ok 15091 197: ok 15092 197: ok 15093 197: ok 15094 197: ok 15095 197: ok 15096 197: ok 15097 197: ok 15098 197: ok 15099 197: ok 15100 197: ok 15101 197: ok 15102 197: ok 15103 197: ok 15104 197: ok 15105 197: ok 15106 197: ok 15107 197: ok 15108 197: ok 15109 197: ok 15110 197: ok 15111 197: ok 15112 197: ok 15113 197: ok 15114 197: ok 15115 197: ok 15116 197: ok 15117 197: ok 15118 197: ok 15119 197: ok 15120 197: ok 15121 197: ok 15122 197: ok 15123 197: ok 15124 197: ok 15125 197: ok 15126 197: ok 15127 197: ok 15128 197: ok 15129 197: ok 15130 197: ok 15131 197: ok 15132 197: ok 15133 197: ok 15134 197: ok 15135 197: ok 15136 197: ok 15137 197: ok 15138 197: ok 15139 197: ok 15140 197: ok 15141 197: ok 15142 197: ok 15143 197: ok 15144 197: ok 15145 197: ok 15146 197: ok 15147 197: ok 15148 197: ok 15149 197: ok 15150 197: ok 15151 197: ok 15152 197: ok 15153 197: ok 15154 197: ok 15155 197: ok 15156 197: ok 15157 197: ok 15158 197: ok 15159 197: ok 15160 197: ok 15161 197: ok 15162 197: ok 15163 197: ok 15164 197: ok 15165 197: ok 15166 197: ok 15167 197: ok 15168 197: ok 15169 197: ok 15170 197: ok 15171 197: ok 15172 197: ok 15173 197: ok 15174 197: ok 15175 197: ok 15176 197: ok 15177 197: ok 15178 197: ok 15179 197: ok 15180 197: ok 15181 197: ok 15182 197: ok 15183 197: ok 15184 197: ok 15185 197: ok 15186 197: ok 15187 197: ok 15188 197: ok 15189 197: ok 15190 197: ok 15191 197: ok 15192 197: ok 15193 197: ok 15194 197: ok 15195 197: ok 15196 197: ok 15197 197: ok 15198 197: ok 15199 197: ok 15200 197: ok 15201 197: ok 15202 197: ok 15203 197: ok 15204 197: ok 15205 197: ok 15206 197: ok 15207 197: ok 15208 197: ok 15209 197: ok 15210 197: ok 15211 197: ok 15212 197: ok 15213 197: ok 15214 197: ok 15215 197: ok 15216 197: ok 15217 197: ok 15218 197: ok 15219 197: ok 15220 197: ok 15221 197: ok 15222 197: ok 15223 197: ok 15224 197: ok 15225 197: ok 15226 197: ok 15227 197: ok 15228 197: ok 15229 197: ok 15230 197: ok 15231 197: ok 15232 197: ok 15233 197: ok 15234 197: ok 15235 197: ok 15236 197: ok 15237 197: ok 15238 197: ok 15239 197: ok 15240 197: ok 15241 197: ok 15242 197: ok 15243 197: ok 15244 197: ok 15245 197: ok 15246 197: ok 15247 197: ok 15248 197: ok 15249 197: ok 15250 197: ok 15251 197: ok 15252 197: ok 15253 197: ok 15254 197: ok 15255 197: ok 15256 197: ok 15257 197: ok 15258 197: ok 15259 197: ok 15260 197: ok 15261 197: ok 15262 197: ok 15263 197: ok 15264 197: ok 15265 197: ok 15266 197: ok 15267 197: ok 15268 197: ok 15269 197: ok 15270 197: ok 15271 197: ok 15272 197: ok 15273 197: ok 15274 197: ok 15275 197: ok 15276 197: ok 15277 197: ok 15278 197: ok 15279 197: ok 15280 197: ok 15281 197: ok 15282 197: ok 15283 197: ok 15284 197: ok 15285 197: ok 15286 197: ok 15287 197: ok 15288 197: ok 15289 197: ok 15290 197: ok 15291 197: ok 15292 197: ok 15293 197: ok 15294 197: ok 15295 197: ok 15296 197: ok 15297 197: ok 15298 197: ok 15299 197: ok 15300 197: ok 15301 197: ok 15302 197: ok 15303 197: ok 15304 197: ok 15305 197: ok 15306 197: ok 15307 197: ok 15308 197: ok 15309 197: ok 15310 197: ok 15311 197: ok 15312 197: ok 15313 197: ok 15314 197: ok 15315 197: ok 15316 197: ok 15317 197: ok 15318 197: ok 15319 197: ok 15320 197: ok 15321 197: ok 15322 197: ok 15323 197: ok 15324 197: ok 15325 197: ok 15326 197: ok 15327 197: ok 15328 197: ok 15329 197: ok 15330 197: ok 15331 197: ok 15332 197: ok 15333 197: ok 15334 197: ok 15335 197: ok 15336 197: ok 15337 197: ok 15338 197: ok 15339 197: ok 15340 197: ok 15341 197: ok 15342 197: ok 15343 197: ok 15344 197: ok 15345 197: ok 15346 197: ok 15347 197: ok 15348 197: ok 15349 197: ok 15350 197: ok 15351 197: ok 15352 197: ok 15353 197: ok 15354 197: ok 15355 197: ok 15356 197: ok 15357 197: ok 15358 197: ok 15359 197: ok 15360 197: ok 15361 197: ok 15362 197: ok 15363 197: ok 15364 197: ok 15365 197: ok 15366 197: ok 15367 197: ok 15368 197: ok 15369 197: ok 15370 197: ok 15371 197: ok 15372 197: ok 15373 197: ok 15374 197: ok 15375 197: ok 15376 197: ok 15377 197: ok 15378 197: ok 15379 197: ok 15380 197: ok 15381 197: ok 15382 197: ok 15383 197: ok 15384 197: ok 15385 197: ok 15386 197: ok 15387 197: ok 15388 197: ok 15389 197: ok 15390 197: ok 15391 197: ok 15392 197: ok 15393 197: ok 15394 197: ok 15395 197: ok 15396 197: ok 15397 197: ok 15398 197: ok 15399 197: ok 15400 197: ok 15401 197: ok 15402 197: ok 15403 197: ok 15404 197: ok 15405 197: ok 15406 197: ok 15407 197: ok 15408 197: ok 15409 197: ok 15410 197: ok 15411 197: ok 15412 197: ok 15413 197: ok 15414 197: ok 15415 197: ok 15416 197: ok 15417 197: ok 15418 197: ok 15419 197: ok 15420 197: ok 15421 197: ok 15422 197: ok 15423 197: ok 15424 197: ok 15425 197: ok 15426 197: ok 15427 197: ok 15428 197: ok 15429 197: ok 15430 197: ok 15431 197: ok 15432 197: ok 15433 197: ok 15434 197: ok 15435 197: ok 15436 197: ok 15437 197: ok 15438 197: ok 15439 197: ok 15440 197: ok 15441 197: ok 15442 197: ok 15443 197: ok 15444 197: ok 15445 197: ok 15446 197: ok 15447 197: ok 15448 197: ok 15449 197: ok 15450 197: ok 15451 197: ok 15452 197: ok 15453 197: ok 15454 197: ok 15455 197: ok 15456 197: ok 15457 197: ok 15458 197: ok 15459 197: ok 15460 197: ok 15461 197: ok 15462 197: ok 15463 197: ok 15464 197: ok 15465 197: ok 15466 197: ok 15467 197: ok 15468 197: ok 15469 197: ok 15470 197: ok 15471 197: ok 15472 197: ok 15473 197: ok 15474 197: ok 15475 197: ok 15476 197: ok 15477 197: ok 15478 197: ok 15479 197: ok 15480 197: ok 15481 197: ok 15482 197: ok 15483 197: ok 15484 197: ok 15485 197: ok 15486 197: ok 15487 197: ok 15488 197: ok 15489 197: ok 15490 197: ok 15491 197: ok 15492 197: ok 15493 197: ok 15494 197: ok 15495 197: ok 15496 197: ok 15497 197: ok 15498 197: ok 15499 197: ok 15500 197: ok 15501 197: ok 15502 197: ok 15503 197: ok 15504 197: ok 15505 197: ok 15506 197: ok 15507 197: ok 15508 197: ok 15509 197: ok 15510 197: ok 15511 197: ok 15512 197: ok 15513 197: ok 15514 197: ok 15515 197: ok 15516 197: ok 15517 197: ok 15518 197: ok 15519 197: ok 15520 197: ok 15521 197: ok 15522 197: ok 15523 197: ok 15524 197: ok 15525 197: ok 15526 197: ok 15527 197: ok 15528 197: ok 15529 197: ok 15530 197: ok 15531 197: ok 15532 197: ok 15533 197: ok 15534 197: ok 15535 197: ok 15536 197: ok 15537 197: ok 15538 197: ok 15539 197: ok 15540 197: ok 15541 197: ok 15542 197: ok 15543 197: ok 15544 197: ok 15545 197: ok 15546 197: ok 15547 197: ok 15548 197: ok 15549 197: ok 15550 197: ok 15551 197: ok 15552 197: ok 15553 197: ok 15554 197: ok 15555 197: ok 15556 197: ok 15557 197: ok 15558 197: ok 15559 197: ok 15560 197: ok 15561 197: ok 15562 197: ok 15563 197: ok 15564 197: ok 15565 197: ok 15566 197: ok 15567 197: ok 15568 197: ok 15569 197: ok 15570 197: ok 15571 197: ok 15572 197: ok 15573 197: ok 15574 197: ok 15575 197: ok 15576 197: ok 15577 197: ok 15578 197: ok 15579 197: ok 15580 197: ok 15581 197: ok 15582 197: ok 15583 197: ok 15584 197: ok 15585 197: ok 15586 197: ok 15587 197: ok 15588 197: ok 15589 197: ok 15590 197: ok 15591 197: ok 15592 197: ok 15593 197: ok 15594 197: ok 15595 197: ok 15596 197: ok 15597 197: ok 15598 197: ok 15599 197: ok 15600 197: ok 15601 197: ok 15602 197: ok 15603 197: ok 15604 197: ok 15605 197: ok 15606 197: ok 15607 197: ok 15608 197: ok 15609 197: ok 15610 197: ok 15611 197: ok 15612 197: ok 15613 197: ok 15614 197: ok 15615 197: ok 15616 197: ok 15617 197: ok 15618 197: ok 15619 197: ok 15620 197: ok 15621 197: ok 15622 197: ok 15623 197: ok 15624 197: ok 15625 197: ok 15626 197: ok 15627 197: ok 15628 197: ok 15629 197: ok 15630 197: ok 15631 197: ok 15632 197: ok 15633 197: ok 15634 197: ok 15635 197: ok 15636 197: ok 15637 197: ok 15638 197: ok 15639 197: ok 15640 197: ok 15641 197: ok 15642 197: ok 15643 197: ok 15644 197: ok 15645 197: ok 15646 197: ok 15647 197: ok 15648 197: ok 15649 197: ok 15650 197: ok 15651 197: ok 15652 197: ok 15653 197: ok 15654 197: ok 15655 197: ok 15656 197: ok 15657 197: ok 15658 197: ok 15659 197: ok 15660 197: ok 15661 197: ok 15662 197: ok 15663 197: ok 15664 197: ok 15665 197: ok 15666 197: ok 15667 197: ok 15668 197: ok 15669 197: ok 15670 197: ok 15671 197: ok 15672 197: ok 15673 197: ok 15674 197: ok 15675 197: ok 15676 197: ok 15677 197: ok 15678 197: ok 15679 197: ok 15680 197: ok 15681 197: ok 15682 197: ok 15683 197: ok 15684 197: ok 15685 197: ok 15686 197: ok 15687 197: ok 15688 197: ok 15689 197: ok 15690 197: ok 15691 197: ok 15692 197: ok 15693 197: ok 15694 197: ok 15695 197: ok 15696 197: ok 15697 197: ok 15698 197: ok 15699 197: ok 15700 197: ok 15701 197: ok 15702 197: ok 15703 197: ok 15704 197: ok 15705 197: ok 15706 197: ok 15707 197: ok 15708 197: ok 15709 197: ok 15710 197: ok 15711 197: ok 15712 197: ok 15713 197: ok 15714 197: ok 15715 197: ok 15716 197: ok 15717 197: ok 15718 197: ok 15719 197: ok 15720 197: ok 15721 197: ok 15722 197: ok 15723 197: ok 15724 197: ok 15725 197: ok 15726 197: ok 15727 197: ok 15728 197: ok 15729 197: ok 15730 197: ok 15731 197: ok 15732 197: ok 15733 197: ok 15734 197: ok 15735 197: ok 15736 197: ok 15737 197: ok 15738 197: ok 15739 197: ok 15740 197: ok 15741 197: ok 15742 197: ok 15743 197: ok 15744 197: ok 15745 197: ok 15746 197: ok 15747 197: ok 15748 197: ok 15749 197: ok 15750 197: ok 15751 197: ok 15752 197: ok 15753 197: ok 15754 197: ok 15755 197: ok 15756 197: ok 15757 197: ok 15758 197: ok 15759 197: ok 15760 197: ok 15761 197: ok 15762 197: ok 15763 197: ok 15764 197: ok 15765 197: ok 15766 197: ok 15767 197: ok 15768 197: ok 15769 197: ok 15770 197: ok 15771 197: ok 15772 197: ok 15773 197: ok 15774 197: ok 15775 197: ok 15776 197: ok 15777 197: ok 15778 197: ok 15779 197: ok 15780 197: ok 15781 197: ok 15782 197: ok 15783 197: ok 15784 197: ok 15785 197: ok 15786 197: ok 15787 197: ok 15788 197: ok 15789 197: ok 15790 197: ok 15791 197: ok 15792 197: ok 15793 197: ok 15794 197: ok 15795 197: ok 15796 197: ok 15797 197: ok 15798 197: ok 15799 197: ok 15800 197: ok 15801 197: ok 15802 197: ok 15803 197: ok 15804 197: ok 15805 197: ok 15806 197: ok 15807 197: ok 15808 197: ok 15809 197: ok 15810 197: ok 15811 197: ok 15812 197: ok 15813 197: ok 15814 197: ok 15815 197: ok 15816 197: ok 15817 197: ok 15818 197: ok 15819 197: ok 15820 197: ok 15821 197: ok 15822 197: ok 15823 197: ok 15824 197: ok 15825 197: ok 15826 197: ok 15827 197: ok 15828 197: ok 15829 197: ok 15830 197: ok 15831 197: ok 15832 197: ok 15833 197: ok 15834 197: ok 15835 197: ok 15836 197: ok 15837 197: ok 15838 197: ok 15839 197: ok 15840 197: ok 15841 197: ok 15842 197: ok 15843 197: ok 15844 197: ok 15845 197: ok 15846 197: ok 15847 197: ok 15848 197: ok 15849 197: ok 15850 197: ok 15851 197: ok 15852 197: ok 15853 197: ok 15854 197: ok 15855 197: ok 15856 197: ok 15857 197: ok 15858 197: ok 15859 197: ok 15860 197: ok 15861 197: ok 15862 197: ok 15863 197: ok 15864 197: ok 15865 197: ok 15866 197: ok 15867 197: ok 15868 197: ok 15869 197: ok 15870 197: ok 15871 197: ok 15872 197: ok 15873 197: ok 15874 197: ok 15875 197: ok 15876 197: ok 15877 197: ok 15878 197: ok 15879 197: ok 15880 197: ok 15881 197: ok 15882 197: ok 15883 197: ok 15884 197: ok 15885 197: ok 15886 197: ok 15887 197: ok 15888 197: ok 15889 197: ok 15890 197: ok 15891 197: ok 15892 197: ok 15893 197: ok 15894 197: ok 15895 197: ok 15896 197: ok 15897 197: ok 15898 197: ok 15899 197: ok 15900 197: ok 15901 197: ok 15902 197: ok 15903 197: ok 15904 197: ok 15905 197: ok 15906 197: ok 15907 197: ok 15908 197: ok 15909 197: ok 15910 197: ok 15911 197: ok 15912 197: ok 15913 197: ok 15914 197: ok 15915 197: ok 15916 197: ok 15917 197: ok 15918 197: ok 15919 197: ok 15920 197: ok 15921 197: ok 15922 197: ok 15923 197: ok 15924 197: ok 15925 197: ok 15926 197: ok 15927 197: ok 15928 197: ok 15929 197: ok 15930 197: ok 15931 197: ok 15932 197: ok 15933 197: ok 15934 197: ok 15935 197: ok 15936 197: ok 15937 197: ok 15938 197: ok 15939 197: ok 15940 197: ok 15941 197: ok 15942 197: ok 15943 197: ok 15944 197: ok 15945 197: ok 15946 197: ok 15947 197: ok 15948 197: ok 15949 197: ok 15950 197: ok 15951 197: ok 15952 197: ok 15953 197: ok 15954 197: ok 15955 197: ok 15956 197: ok 15957 197: ok 15958 197: ok 15959 197: ok 15960 197: ok 15961 197: ok 15962 197: ok 15963 197: ok 15964 197: ok 15965 197: ok 15966 197: ok 15967 197: ok 15968 197: ok 15969 197: ok 15970 197: ok 15971 197: ok 15972 197: ok 15973 197: ok 15974 197: ok 15975 197: ok 15976 197: ok 15977 197: ok 15978 197: ok 15979 197: ok 15980 197: ok 15981 197: ok 15982 197: ok 15983 197: ok 15984 197: ok 15985 197: ok 15986 197: ok 15987 197: ok 15988 197: ok 15989 197: ok 15990 197: ok 15991 197: ok 15992 197: ok 15993 197: ok 15994 197: ok 15995 197: ok 15996 197: ok 15997 197: ok 15998 197: ok 15999 197: ok 16000 197: # math: passed testEigenvectors 197: 1..16000 197: # math: all tests are successful 198: # Unit tests for OBMol 198: ok 1 198: ok 2 198: ok 3 198: ok 4 198: ok 5 198: ok 6 198: ok 7 198: ok 8 198: ok 9 198: ok 10 198: ok 11 198: ok 12 198: ok 13 198: ============================== 198: *** Open Babel Warning in GetSpacedFormula 198: Skipping unknown element with atomic number 200 198: ok 14 198: ok 15 0 198: 1..15 199: # Unit tests for OBMol 199: ok 1 199: ok 2! 199: ok 3! 199: ok 4! 199: ok 5! 199: ok 6! 199: ok 7! 199: ok 8! 199: 1..6 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhv_154.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhx_ftb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ni1_2c5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nis_ntc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nj5_p5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nje_dcm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl4_ftl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl9_989.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nm6_l86.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmk_sfm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmq_160.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nms_161.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmu_mtt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmx_fdm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmz_nym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nn3_2dt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nnk_ce2.sdf 185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) 185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) 185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) 185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) 185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) 185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) 185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) 185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) 185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) 185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) 185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) 185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) 185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) 185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) 185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) 185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) 185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) 185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) 185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) 185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) 177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) 177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) 177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00) 177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06) 177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00) 177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00) 177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06) 177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00) 177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00) 177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00) 177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05) 177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00) 177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00) 177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04) 177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00) 177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00) 177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00) 177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03) 177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00) 177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00) 177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08) 177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00) 177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00) 177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00) 177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06) 177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05) 177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04) 177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00) 177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00) 177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05) 177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01) 177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05) 177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00) 177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00) 177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24) 177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) 177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) 177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) 183/229 Test #197: test_math_4 ...................... Passed 0.53 sec 184/229 Test #198: test_mol_1 ....................... Passed 0.51 sec 185/229 Test #199: test_pdbreadfile_1 ............... Passed 0.29 sec test 203 Start 203: test_phmodel_1 203: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" 203: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 203: Environment variables: 203: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 203: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 203: Test timeout computed to be: 1500 test 204 Start 204: test_residue_1 204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" 204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 204: Environment variables: 204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 204: Test timeout computed to be: 1500 test 205 Start 205: test_ringtest_1 205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" 205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 205: Environment variables: 205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 205: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1no6_794.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1now_ifg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1npv_l27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nq7_arl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqa_g3h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqv_lmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqw_5yl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqx_rlp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nrl_srl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nsg_rad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nt1_t76.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nup_nmn.sdf 205: # Testing ring perception... 173: ok 999 # number of heavy atoms match 173: ok 1000 # number of heavy atoms match 173: ok 1001 # number of heavy atoms match 173: ok 1002 # number of heavy atoms match 173: ok 1003 # number of heavy atoms match 173: ok 1004 # number of heavy atoms match 173: ok 1005 # number of heavy atoms match 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nuq_nxx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nvs_ucm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwg_bgn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwl_964.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nx8_n7p.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) 177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) 177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05) 177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03) 177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06) 177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00) 177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00) 177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61) 177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56) 177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01) 177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00) 177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00) 177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13) 177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03) 177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03) 177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00) 177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00) 177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25) 177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21) 177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04) 177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00) 177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00) 177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10) 177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28) 177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00) 177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00) 177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00) 177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16) 177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16) 177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01) 177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) 177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) 185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) 185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) 185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) 185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) 185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) 185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) 185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) 185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) 185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) 185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) 185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) 185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) 185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) 185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) 185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) 185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) 185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) 185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) 185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) 185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) 185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) 185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) 185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) 185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nxy_sm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nym_cxb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nyx_drf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nz7_901.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o07_mxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o08_g16.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o0o_a2p.sdf 178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) 178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) 178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) 178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) 178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) 178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) 178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) 178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) 178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) 178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) 178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) 178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) 178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) 178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) 178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) 178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) 178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) 178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) 178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) 178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) 178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) 178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) 178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) 178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) 178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) 178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) 178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) 178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) 178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) 178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) 178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) 186/229 Test #173: test_cansmi_1 .................... Passed 2.86 sec test 206 Start 206: test_smartstest_1 206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" 206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 206: Environment variables: 206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 206: Test timeout computed to be: 1500 203: # Asp 203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O 203: ok 1 203: #pH = 3.9 : [NH3+]C(CC(=O)[O-])C(=O)O 203: ok 2 203: #pH = 7.4 : [NH3+]C(CC(=O)[O-])C(=O)[O-] 203: ok 3 203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-] 203: ok 4 203: # Glu 203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O 203: ok 5 203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] 203: #pH = 7.4 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] 203: ok 6 203: #pH = 13.0 : NC(CCC(=O)[O-])C(=O)[O-] 203: ok 7 203: # His 203: #pH = 1.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)O 203: ok 8 203: #pH = 5.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)[O-] 203: ok 9 203: #pH = 7.4 : [NH3+]C(Cc1nc[nH]c1)C(=O)[O-] 203: ok 10 203: #pH = 13.0 : NC(Cc1nc[nH]c1)C(=O)[O-] 203: ok 11 203: # Lys 206: 203: #pH = 1.0 : [NH3+]C(CCCC[NH3+])C(=O)O 203: ok 12 203: #pH = 7.4 : [NH3+]C(CCCC[NH3+])C(=O)[O-] 203: ok 13 203: #pH = 9.0 : [NH3+]C(CCCC[NH3+])C(=O)[O-] 203: #pH = 13.0 : NC(CCCCN)C(=O)[O-] 203: ok 14 203: # Tyr 203: #pH = 1.0 : [NH3+]C(Cc1ccc(O)cc1)C(=O)O 203: ok 15 203: #pH = 7.4 : [NH3+]C(Cc1ccc(O)cc1)C(=O)[O-] 203: ok 16 203: #pH = 10.05 : NC(Cc1ccc(O)cc1)C(=O)[O-] 203: ok 17 203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-] 203: ok 18 203: # Arg 203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O 203: ok 19 203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-] 203: ok 20 203: #pH = 11.0 : NC(CCCNC(=[NH2+])N)C(=O)[O-] 203: ok 21 203: #pH = 13.0 : NC(CCCNC(=N)N)C(=O)[O-] 203: ok 22 203: # Gly-Gly 203: #pH = 1.0 : [NH3+]CC(=O)NCC(=O)O 203: ok 23 203: #pH = 7.4 : [NH3+]CC(=O)NCC(=O)[O-] 203: ok 24 203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] 203: ok 25 203: 1..25 187/229 Test #203: test_phmodel_1 ................... Passed 0.25 sec test 207 Start 207: test_smartsparse_1 207: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" 207: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 207: Environment variables: 207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 207: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1s_1nh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1t_2nh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2h_cr3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2j_656.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2l_762.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2o_950.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2p_972.sdf 207: # Testing SMARTS Parsing... 207: ok 1 207: ok 2 207: ok 3 207: ok 4 207: ok 5 207: ok 6 207: ok 7 207: ok 8 207: ok 9 207: ok 10 207: ok 11 207: ok 12 207: ok 13 207: ok 14 207: ok 15 207: ok 16 207: ok 17 207: ok 18 207: ok 19 207: ok 20 207: ok 21 207: ok 22 207: ok 23 207: ok 24 207: ok 25 207: ok 26 207: ok 27 207: ok 28 207: ok 29 207: ok 30 207: ok 31 207: ok 32 207: ok 33 207: ok 34 207: ok 35 207: ok 36 207: ok 37 207: ok 38 207: ok 39 207: ok 40 207: ok 41 207: ok 42 207: ok 43 207: ok 44 207: ok 45 207: ok 46 207: ok 47 207: ok 48 207: ok 49 207: ok 50 207: ok 51 207: ok 52 207: ok 53 207: ok 54 207: ok 55 207: ok 56 207: ok 57 207: ok 58 207: ok 59 207: ok 60 207: ok 61 207: ok 62 207: ok 63 207: ok 64 207: ok 65 207: ok 66 207: ok 67 207: ok 68 207: ok 69 207: ok 70 207: ok 71 207: ok 72 207: ok 73 207: ok 74 207: ok 75 207: ok 76 207: ok 77 207: ok 78 207: ok 79 207: ok 80 207: ok 81 207: ok 82 207: ok 83 207: ok 84 207: ok 85 207: ok 86 207: ok 87 207: ok 88 207: ok 89 207: ok 90 207: ok 91 207: ok 92 207: ok 93 207: ok 94 207: ok 95 207: ok 96 207: ok 97 207: ok 98 207: ok 99 207: ok 100 207: ok 101 207: ok 102 207: ok 103 207: ok 104 207: ok 105 207: ok 106 207: ok 107 207: ok 108 207: ok 109 207: ok 110 207: ok 111 207: ok 112 207: ok 113 207: ok 114 207: ok 115 207: ok 116 207: ok 117 207: ok 118 207: ok 119 207: ok 120 207: ok 121 207: ok 122 207: ok 123 207: ok 124 207: ok 125 207: ok 126 207: ok 127 207: ok 128 207: ok 129 207: ok 130 207: ok 131 207: ok 132 207: ok 133 207: ok 134 207: ok 135 207: ok 136 207: ok 137 207: ok 138 207: ok 139 207: ok 140 207: ok 141 207: ok 142 207: ok 143 207: ok 144 207: ok 145 207: ok 146 207: ok 147 207: ok 148 207: ok 149 207: ok 150 207: ok 151 207: ok 152 207: ok 153 207: ok 154 207: ok 155 207: ok 156 207: ok 157 207: ok 158 207: ok 159 207: ok 160 207: ok 161 207: ok 162 207: ok 163 207: ok 164 207: ok 165 207: ok 166 207: ok 167 207: ok 168 207: ok 169 207: ok 170 207: ok 171 207: ok 172 207: ok 173 207: ok 174 207: ok 175 207: ok 176 207: ok 177 207: ok 178 207: ok 179 207: ok 180 207: ok 181 207: ok 182 207: ok 183 207: ok 184 207: ok 185 207: ok 186 207: ok 187 207: ok 188 207: ok 189 207: ok 190 207: ok 191 207: ok 192 207: ok 193 207: ok 194 207: ok 195 207: ok 196 207: ok 197 207: ok 198 207: ok 199 207: ok 200 207: ok 201 207: ok 202 207: ok 203 207: ok 204 207: ok 205 207: ok 206 207: ok 207 207: ok 208 207: ok 209 207: ok 210 207: ok 211 207: ok 212 207: ok 213 207: ok 214 207: ok 215 207: ok 216 207: ok 217 207: ok 218 207: ok 219 207: ok 220 207: ok 221 207: ok 222 207: ok 223 207: ok 224 207: ok 225 207: ok 226 207: ok 227 207: ok 228 207: 1..228 188/229 Test #207: test_smartsparse_1 ............... Passed 0.03 sec test 208 Start 208: test_smilesmatch_1 208: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" 208: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 208: Environment variables: 208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 208: Test timeout computed to be: 1500 208: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2q_991.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2t_783.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2u_847.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2z_312.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o30_693.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o35_802.sdf 205: ok 1 # correct ring bond data 205: ok 2 # correct ring bond data 205: ok 3 # correct ring bond data 205: ok 4 # correct ring bond data 205: ok 5 # correct ring bond data 205: ok 6 # correct ring bond data 205: ok 7 # correct ring bond data 205: ok 8 # correct ring bond data 205: ok 9 # correct ring bond data 205: ok 10 # correct ring bond data 205: ok 11 # correct ring bond data 205: ok 12 # correct ring bond data 205: ok 13 # correct ring bond data 205: ok 14 # SSSR size matches reference 205: ok 15 # correct SSSR count 205: ok 16 # ring membership passed 205: ok 17 # correct SSSR count 205: ok 18 # ring membership passed 205: ok 19 # correct SSSR count 205: ok 20 # ring membership passed 205: ok 21 # correct SSSR count 205: ok 22 # ring membership passed 205: ok 23 # correct SSSR count 205: ok 24 # ring membership passed 205: ok 25 # correct SSSR count 205: ok 26 # ring membership passed 205: ok 27 # correct SSSR count 205: ok 28 # ring membership passed 205: ok 29 # correct SSSR count 205: ok 30 # ring membership passed 205: ok 31 # correct SSSR count 205: ok 32 # ring membership passed 205: ok 33 # correct SSSR count 205: ok 34 # ring membership passed 205: ok 35 # correct SSSR count 205: ok 36 # ring membership passed 205: ok 37 # correct SSSR count 205: ok 38 # ring membership passed 205: ok 39 # correct ring bond data 205: ok 40 # correct ring bond data 205: ok 41 # correct ring bond data 205: ok 42 # correct ring bond data 205: ok 43 # correct ring bond data 205: ok 44 # correct ring bond data 205: ok 45 # correct ring bond data 205: ok 46 # correct ring bond data 205: ok 47 # correct ring bond data 205: ok 48 # correct ring bond data 205: ok 49 # correct ring bond data 205: ok 50 # correct ring bond data 205: ok 51 # correct ring bond data 205: ok 52 # correct ring bond data 205: ok 53 # correct ring bond data 205: ok 54 # SSSR size matches reference 205: ok 55 # correct SSSR count 205: ok 56 # ring membership passed 205: ok 57 # correct SSSR count 205: ok 58 # ring membership passed 205: ok 59 # correct SSSR count 205: ok 60 # ring membership passed 205: ok 61 # correct SSSR count 205: ok 62 # ring membership passed 205: ok 63 # correct SSSR count 205: ok 64 # ring membership passed 205: ok 65 # correct SSSR count 205: ok 66 # ring membership passed 205: ok 67 # correct SSSR count 205: ok 68 # ring membership passed 205: ok 69 # correct SSSR count 205: ok 70 # ring membership passed 205: ok 71 # correct SSSR count 205: ok 72 # ring membership passed 205: ok 73 # correct SSSR count 205: ok 74 # ring membership passed 205: ok 75 # correct SSSR count 205: ok 76 # ring membership passed 205: ok 77 # correct SSSR count 205: ok 78 # ring membership passed 205: ok 79 # correct SSSR count 205: ok 80 # ring membership passed 205: ok 81 # correct SSSR count 205: ok 82 # ring membership passed 205: ok 83 # correct ring bond data 205: ok 84 # correct ring bond data 205: ok 85 # correct ring bond data 205: ok 86 # correct ring bond data 205: ok 87 # correct ring bond data 205: ok 88 # correct ring bond data 205: ok 89 # correct ring bond data 205: ok 90 # correct ring bond data 205: ok 91 # correct ring bond data 205: ok 92 # correct ring bond data 205: ok 93 # SSSR size matches reference 205: ok 94 # correct SSSR count 205: ok 95 # ring membership passed 205: ok 96 # correct SSSR count 205: ok 97 # ring membership passed 205: ok 98 # correct SSSR count 205: ok 99 # ring membership passed 205: ok 100 # correct SSSR count 205: ok 101 # ring membership passed 205: ok 102 # correct SSSR count 205: ok 103 # ring membership passed 205: ok 104 # correct SSSR count 205: ok 105 # ring membership passed 205: ok 106 # correct SSSR count 205: ok 107 # ring membership passed 205: ok 108 # correct SSSR count 205: ok 109 # ring membership passed 205: ok 110 # correct SSSR count 205: ok 111 # ring membership passed 205: ok 112 # correct SSSR count 205: ok 113 # ring membership passed 205: ok 114 # correct ring bond data 205: ok 115 # correct ring bond data 205: ok 116 # correct ring bond data 205: ok 117 # correct ring bond data 205: ok 118 # correct ring bond data 205: ok 119 # correct ring bond data 205: ok 120 # correct ring bond data 205: ok 121 # correct ring bond data 205: ok 122 # correct ring bond data 205: ok 123 # correct ring bond data 205: ok 124 # correct ring bond data 205: ok 125 # correct ring bond data 205: ok 126 # correct ring bond data 205: ok 127 # correct ring bond data 205: ok 128 # correct ring bond data 205: ok 129 # correct ring bond data 205: ok 130 # correct ring bond data 205: ok 131 # correct ring bond data 205: ok 132 # correct ring bond data 205: ok 133 # correct ring bond data 205: ok 134 # correct ring bond data 205: ok 135 # correct ring bond data 205: ok 136 # correct ring bond data 205: ok 137 # correct ring bond data 205: ok 138 # SSSR size matches reference 205: ok 139 # correct SSSR count 205: ok 140 # ring membership passed 205: ok 141 # correct SSSR count 205: ok 142 # ring membership passed 205: ok 143 # correct SSSR count 205: ok 144 # ring membership passed 205: ok 145 # correct SSSR count 205: ok 146 # ring membership passed 205: ok 147 # correct SSSR count 205: ok 148 # ring membership passed 205: ok 149 # correct SSSR count 205: ok 150 # ring membership passed 205: ok 151 # correct SSSR count 205: ok 152 # ring membership passed 205: ok 153 # correct SSSR count 205: ok 154 # ring membership passed 205: ok 155 # correct SSSR count 205: ok 156 # ring membership passed 205: ok 157 # correct SSSR count 205: ok 158 # ring membership passed 205: ok 159 # correct SSSR count 205: ok 160 # ring membership passed 205: ok 161 # correct SSSR count 205: ok 162 # ring membership passed 205: ok 163 # correct SSSR count 205: ok 164 # ring membership passed 205: ok 165 # correct SSSR count 205: ok 166 # ring membership passed 205: ok 167 # correct SSSR count 205: ok 168 # ring membership passed 205: ok 169 # correct SSSR count 205: ok 170 # ring membership passed 205: ok 171 # correct SSSR count 205: ok 172 # ring membership passed 205: ok 173 # correct SSSR count 205: ok 174 # ring membership passed 205: ok 175 # correct SSSR count 205: ok 176 # ring membership passed 205: ok 177 # correct SSSR count 205: ok 178 # ring membership passed 205: ok 179 # correct SSSR count 205: ok 180 # ring membership passed 205: ok 181 # correct SSSR count 205: ok 182 # ring membership passed 205: ok 183 # correct ring bond data 205: ok 184 # correct ring bond data 205: ok 185 # correct ring bond data 205: ok 186 # correct ring bond data 205: ok 187 # correct ring bond data 205: ok 188 # correct ring bond data 205: ok 189 # correct ring bond data 205: ok 190 # correct ring bond data 205: ok 191 # correct ring bond data 205: ok 192 # correct ring bond data 205: ok 193 # correct ring bond data 205: ok 194 # correct ring bond data 205: ok 195 # correct ring bond data 205: ok 196 # correct ring bond data 205: ok 197 # correct ring bond data 205: ok 198 # correct ring bond data 205: ok 199 # correct ring bond data 205: ok 200 # correct ring bond data 205: ok 201 # correct ring bond data 205: ok 202 # correct ring bond data 205: ok 203 # correct ring bond data 205: ok 204 # correct ring bond data 205: ok 205 # correct ring bond data 205: ok 206 # correct ring bond data 205: ok 207 # SSSR size matches reference 205: ok 208 # correct SSSR count 205: ok 209 # ring membership passed 205: ok 210 # correct SSSR count 205: ok 211 # ring membership passed 205: ok 212 # correct SSSR count 205: ok 213 # ring membership passed 205: ok 214 # correct SSSR count 205: ok 215 # ring membership passed 205: ok 216 # correct SSSR count 205: ok 217 # ring membership passed 205: ok 218 # correct SSSR count 205: ok 219 # ring membership passed 205: ok 220 # correct SSSR count 205: ok 221 # ring membership passed 205: ok 222 # correct SSSR count 205: ok 223 # ring membership passed 205: ok 224 # correct SSSR count 205: ok 225 # ring membership passed 205: ok 226 # correct SSSR count 205: ok 227 # ring membership passed 205: ok 228 # correct SSSR count 205: ok 229 # ring membership passed 205: ok 230 # correct SSSR count 205: ok 231 # ring membership passed 205: ok 232 # correct SSSR count 205: ok 233 # ring membership passed 205: ok 234 # correct SSSR count 205: ok 235 # ring membership passed 205: ok 236 # correct SSSR count 205: ok 237 # ring membership passed 205: ok 238 # correct SSSR count 205: ok 239 # ring membership passed 205: ok 240 # correct SSSR count 205: ok 241 # ring membership passed 205: ok 242 # correct SSSR count 205: ok 243 # ring membership passed 205: ok 244 # correct SSSR count 205: ok 245 # ring membership passed 205: ok 246 # correct SSSR count 205: ok 247 # ring membership passed 205: ok 248 # correct SSSR count 205: ok 249 # ring membership passed 205: ok 250 # correct SSSR count 205: ok 251 # ring membership passed 205: ok 252 # correct ring bond data 205: ok 253 # correct ring bond data 205: ok 254 # correct ring bond data 205: ok 255 # correct ring bond data 205: ok 256 # correct ring bond data 205: ok 257 # correct ring bond data 205: ok 258 # correct ring bond data 205: ok 259 # correct ring bond data 205: ok 260 # correct ring bond data 205: ok 261 # correct ring bond data 205: ok 262 # correct ring bond data 205: ok 263 # correct ring bond data 205: ok 264 # correct ring bond data 205: ok 265 # correct ring bond data 205: ok 266 # correct ring bond data 205: ok 267 # correct ring bond data 205: ok 268 # correct ring bond data 205: ok 269 # correct ring bond data 205: ok 270 # correct ring bond data 205: ok 271 # correct ring bond data 205: ok 272 # correct ring bond data 205: ok 273 # correct ring bond data 205: ok 274 # correct ring bond data 205: ok 275 # correct ring bond data 205: ok 276 # correct ring bond data 205: ok 277 # SSSR size matches reference 205: ok 278 # correct SSSR count 205: ok 279 # ring membership passed 205: ok 280 # correct SSSR count 205: ok 281 # ring membership passed 205: ok 282 # correct SSSR count 205: ok 283 # ring membership passed 205: ok 284 # correct SSSR count 205: ok 285 # ring membership passed 205: ok 286 # correct SSSR count 205: ok 287 # ring membership passed 205: ok 288 # correct SSSR count 205: ok 289 # ring membership passed 205: ok 290 # correct SSSR count 205: ok 291 # ring membership passed 205: ok 292 # correct SSSR count 205: ok 293 # ring membership passed 205: ok 294 # correct SSSR count 205: ok 295 # ring membership passed 205: ok 296 # correct SSSR count 205: ok 297 # ring membership passed 205: ok 298 # correct SSSR count 205: ok 299 # ring membership passed 205: ok 300 # correct SSSR count 205: ok 301 # ring membership passed 205: ok 302 # correct SSSR count 205: ok 303 # ring membership passed 205: ok 304 # correct SSSR count 205: ok 305 # ring membership passed 205: ok 306 # correct SSSR count 205: ok 307 # ring membership passed 205: ok 308 # correct SSSR count 205: ok 309 # ring membership passed 205: ok 310 # correct SSSR count 205: ok 311 # ring membership passed 205: ok 312 # correct SSSR count 205: ok 313 # ring membership passed 205: ok 314 # correct SSSR count 205: ok 315 # ring membership passed 205: ok 316 # correct SSSR count 205: ok 317 # ring membership passed 205: ok 318 # correct SSSR count 205: ok 319 # ring membership passed 205: ok 320 # correct SSSR count 205: ok 321 # ring membership passed 205: ok 322 # correct SSSR count 205: ok 323 # ring membership passed 205: ok 324 # correct ring bond data 205: ok 325 # correct ring bond data 205: ok 326 # correct ring bond data 205: ok 327 # correct ring bond data 205: ok 328 # correct ring bond data 205: ok 329 # correct ring bond data 205: ok 330 # correct ring bond data 205: ok 331 # SSSR size matches reference 205: ok 332 # correct SSSR count 205: ok 333 # ring membership passed 205: ok 334 # correct SSSR count 205: ok 335 # ring membership passed 205: ok 336 # correct SSSR count 205: ok 337 # ring membership passed 205: ok 338 # correct SSSR count 205: ok 339 # ring membership passed 205: ok 340 # correct SSSR count 205: ok 341 # ring membership passed 205: ok 342 # correct SSSR count 205: ok 343 # ring membership passed 205: ok 344 # correct SSSR count 205: ok 345 # ring membership passed 205: ok 346 # correct SSSR count 205: ok 347 # ring membership passed 205: ok 348 # correct ring bond data 205: ok 349 # correct ring bond data 205: ok 350 # correct ring bond data 205: ok 351 # correct ring bond data 205: ok 352 # correct ring bond data 205: ok 353 # correct ring bond data 205: ok 354 # correct ring bond data 205: ok 355 # correct ring bond data 205: ok 356 # correct ring bond data 205: ok 357 # correct ring bond data 205: ok 358 # correct ring bond data 205: ok 359 # correct ring bond data 205: ok 360 # correct ring bond data 205: ok 361 # correct ring bond data 205: ok 362 # correct ring bond data 205: ok 363 # correct ring bond data 205: ok 364 # correct ring bond data 205: ok 365 # correct ring bond data 205: ok 366 # correct ring bond data 205: ok 367 # correct ring bond data 205: ok 368 # correct ring bond data 205: ok 369 # correct ring bond data 205: ok 370 # correct ring bond data 205: ok 371 # SSSR size matches reference 205: ok 372 # correct SSSR count 205: ok 373 # ring membership passed 205: ok 374 # correct SSSR count 205: ok 375 # ring membership passed 205: ok 376 # correct SSSR count 205: ok 377 # ring membership passed 205: ok 378 # correct SSSR count 205: ok 379 # ring membership passed 205: ok 380 # correct SSSR count 205: ok 381 # ring membership passed 205: ok 382 # correct SSSR count 205: ok 383 # ring membership passed 205: ok 384 # correct SSSR count 205: ok 385 # ring membership passed 205: ok 386 # correct SSSR count 205: ok 387 # ring membership passed 205: ok 388 # correct SSSR count 205: ok 389 # ring membership passed 205: ok 390 # correct SSSR count 205: ok 391 # ring membership passed 205: ok 392 # correct SSSR count 205: ok 393 # ring membership passed 205: ok 394 # correct SSSR count 205: ok 395 # ring membership passed 205: ok 396 # correct SSSR count 205: ok 397 # ring membership passed 205: ok 398 # correct SSSR count 205: ok 399 # ring membership passed 205: ok 400 # correct SSSR count 205: ok 401 # ring membership passed 205: ok 402 # correct SSSR count 205: ok 403 # ring membership passed 205: ok 404 # correct SSSR count 205: ok 405 # ring membership passed 205: ok 406 # correct SSSR count 205: ok 407 # ring membership passed 205: ok 408 # correct SSSR count 205: ok 409 # ring membership passed 205: ok 410 # correct SSSR count 205: ok 411 # ring membership passed 205: ok 412 # correct SSSR count 205: ok 413 # ring membership passed 205: ok 414 # correct ring bond data 205: ok 415 # correct ring bond data 205: ok 416 # correct ring bond data 205: ok 417 # correct ring bond data 205: ok 418 # correct ring bond data 205: ok 419 # correct ring bond data 205: ok 420 # correct ring bond data 205: ok 421 # correct ring bond data 205: ok 422 # correct ring bond data 205: ok 423 # correct ring bond data 205: ok 424 # SSSR size matches reference 205: ok 425 # correct SSSR count 205: ok 426 # ring membership passed 205: ok 427 # correct SSSR count 205: ok 428 # ring membership passed 205: ok 429 # correct SSSR count 205: ok 430 # ring membership passed 205: ok 431 # correct SSSR count 205: ok 432 # ring membership passed 205: ok 433 # correct SSSR count 205: ok 434 # ring membership passed 205: ok 435 # correct SSSR count 205: ok 436 # ring membership passed 205: ok 437 # correct SSSR count 205: ok 438 # ring membership passed 205: ok 439 # correct SSSR count 205: ok 440 # ring membership passed 205: ok 441 # correct SSSR count 205: ok 442 # ring membership passed 205: ok 443 # correct SSSR count 205: ok 444 # ring membership passed 205: ok 445 # correct ring bond data 205: ok 446 # correct ring bond data 205: ok 447 # correct ring bond data 205: ok 448 # correct ring bond data 205: ok 449 # correct ring bond data 205: ok 450 # correct ring bond data 205: ok 451 # correct ring bond data 205: ok 452 # correct ring bond data 205: ok 453 # correct ring bond data 205: ok 454 # correct ring bond data 205: ok 455 # correct ring bond data 205: ok 456 # correct ring bond data 205: ok 457 # correct ring bond data 205: ok 458 # correct ring bond data 205: ok 459 # SSSR size matches reference 205: ok 460 # correct SSSR count 205: ok 461 # ring membership passed 205: ok 462 # correct SSSR count 205: ok 463 # ring membership passed 205: ok 464 # correct SSSR count 205: ok 465 # ring membership passed 205: ok 466 # correct SSSR count 205: ok 467 # ring membership passed 205: ok 468 # correct SSSR count 205: ok 469 # ring membership passed 205: ok 470 # correct SSSR count 205: ok 471 # ring membership passed 205: ok 472 # correct SSSR count 205: ok 473 # ring membership passed 205: ok 474 # correct SSSR count 205: ok 475 # ring membership passed 205: ok 476 # correct SSSR count 205: ok 477 # ring membership passed 205: ok 478 # correct SSSR count 205: ok 479 # ring membership passed 205: ok 480 # correct SSSR count 205: ok 481 # ring membership passed 205: ok 482 # correct SSSR count 205: ok 483 # ring membership passed 205: ok 484 # correct SSSR count 205: ok 485 # ring membership passed 205: ok 486 # correct ring bond data 205: ok 487 # correct ring bond data 205: ok 488 # correct ring bond data 205: ok 489 # correct ring bond data 205: ok 490 # correct ring bond data 205: ok 491 # correct ring bond data 205: ok 492 # correct ring bond data 205: ok 493 # correct ring bond data 205: ok 494 # correct ring bond data 205: ok 495 # correct ring bond data 205: ok 496 # correct ring bond data 205: ok 497 # correct ring bond data 205: ok 498 # correct ring bond data 205: ok 499 # correct ring bond data 205: ok 500 # correct ring bond data 205: ok 501 # correct ring bond data 205: ok 502 # SSSR size matches reference 205: ok 503 # correct SSSR count 205: ok 504 # ring membership passed 205: ok 505 # correct SSSR count 205: ok 506 # ring membership passed 205: ok 507 # correct SSSR count 205: ok 508 # ring membership passed 205: ok 509 # correct SSSR count 205: ok 510 # ring membership passed 205: ok 511 # correct SSSR count 205: ok 512 # ring membership passed 205: ok 513 # correct SSSR count 205: ok 514 # ring membership passed 205: ok 515 # correct SSSR count 205: ok 516 # ring membership passed 205: ok 517 # correct SSSR count 205: ok 518 # ring membership passed 205: ok 519 # correct SSSR count 205: ok 520 # ring membership passed 205: ok 521 # correct SSSR count 205: ok 522 # ring membership passed 205: ok 523 # correct SSSR count 205: ok 524 # ring membership passed 205: ok 525 # correct SSSR count 205: ok 526 # ring membership passed 205: ok 527 # correct SSSR count 205: ok 528 # ring membership passed 205: ok 529 # correct SSSR count 205: ok 530 # ring membership passed 205: ok 531 # correct SSSR count 205: ok 532 # ring membership passed 205: ok 533 # correct ring bond data 205: ok 534 # correct ring bond data 205: ok 535 # correct ring bond data 205: ok 536 # correct ring bond data 205: ok 537 # correct ring bond data 205: ok 538 # correct ring bond data 205: ok 539 # correct ring bond data 205: ok 540 # correct ring bond data 205: ok 541 # correct ring bond data 205: ok 542 # correct ring bond data 205: ok 543 # correct ring bond data 205: ok 544 # correct ring bond data 205: ok 545 # correct ring bond data 205: ok 546 # correct ring bond data 205: ok 547 # correct ring bond data 205: ok 548 # SSSR size matches reference 205: ok 549 # correct SSSR count 205: ok 550 # ring membership passed 205: ok 551 # correct SSSR count 205: ok 552 # ring membership passed 205: ok 553 # correct SSSR count 205: ok 554 # ring membership passed 205: ok 555 # correct SSSR count 205: ok 556 # ring membership passed 205: ok 557 # correct SSSR count 205: ok 558 # ring membership passed 205: ok 559 # correct SSSR count 205: ok 560 # ring membership passed 205: ok 561 # correct SSSR count 205: ok 562 # ring membership passed 205: ok 563 # correct SSSR count 205: ok 564 # ring membership passed 205: ok 565 # correct SSSR count 205: ok 566 # ring membership passed 205: ok 567 # correct SSSR count 205: ok 568 # ring membership passed 205: ok 569 # correct SSSR count 205: ok 570 # ring membership passed 205: ok 571 # correct SSSR count 205: ok 572 # ring membership passed 205: ok 573 # correct SSSR count 205: ok 574 # ring membership passed 205: ok 575 # correct SSSR count 205: ok 576 # ring membership passed 205: ok 577 # correct ring bond data 205: ok 578 # correct ring bond data 205: ok 579 # correct ring bond data 205: ok 580 # correct ring bond data 205: ok 581 # correct ring bond data 205: ok 582 # correct ring bond data 205: ok 583 # correct ring bond data 205: ok 584 # correct ring bond data 205: ok 585 # correct ring bond data 205: ok 586 # correct ring bond data 205: ok 587 # correct ring bond data 205: ok 588 # correct ring bond data 205: ok 589 # correct ring bond data 205: ok 590 # correct ring bond data 205: ok 591 # correct ring bond data 205: ok 592 # correct ring bond data 205: ok 593 # SSSR size matches reference 205: ok 594 # correct SSSR count 205: ok 595 # ring membership passed 205: ok 596 # correct SSSR count 205: ok 597 # ring membership passed 205: ok 598 # correct SSSR count 205: ok 599 # ring membership passed 205: ok 600 # correct SSSR count 205: ok 601 # ring membership passed 205: ok 602 # correct SSSR count 205: ok 603 # ring membership passed 205: ok 604 # correct SSSR count 205: ok 605 # ring membership passed 205: ok 606 # correct SSSR count 205: ok 607 # ring membership passed 205: ok 608 # correct SSSR count 205: ok 609 # ring membership passed 205: ok 610 # correct SSSR count 205: ok 611 # ring membership passed 205: ok 612 # correct SSSR count 205: ok 613 # ring membership passed 205: ok 614 # correct SSSR count 205: ok 615 # ring membership passed 205: ok 616 # correct SSSR count 205: ok 617 # ring membership passed 205: ok 618 # correct SSSR count 205: ok 619 # ring membership passed 205: ok 620 # correct SSSR count 205: ok 621 # ring membership passed 205: ok 622 # correct SSSR count 205: ok 623 # ring membership passed 205: ok 624 # correct ring bond data 205: ok 625 # correct ring bond data 205: ok 626 # correct ring bond data 205: ok 627 # correct ring bond data 205: ok 628 # correct ring bond data 205: ok 629 # correct ring bond data 205: ok 630 # correct ring bond data 205: ok 631 # correct ring bond data 205: ok 632 # correct ring bond data 205: ok 633 # correct ring bond data 205: ok 634 # correct ring bond data 205: ok 635 # correct ring bond data 205: ok 636 # correct ring bond data 205: ok 637 # correct ring bond data 205: ok 638 # correct ring bond data 205: ok 639 # correct ring bond data 205: ok 640 # correct ring bond data 205: ok 641 # SSSR size matches reference 205: ok 642 # correct SSSR count 205: ok 643 # ring membership passed 205: ok 644 # correct SSSR count 205: ok 645 # ring membership passed 205: ok 646 # correct SSSR count 205: ok 647 # ring membership passed 205: ok 648 # correct SSSR count 205: ok 649 # ring membership passed 205: ok 650 # correct SSSR count 205: ok 651 # ring membership passed 205: ok 652 # correct SSSR count 205: ok 653 # ring membership passed 205: ok 654 # correct SSSR count 205: ok 655 # ring membership passed 205: ok 656 # correct SSSR count 205: ok 657 # ring membership passed 205: ok 658 # correct SSSR count 205: ok 659 # ring membership passed 205: ok 660 # correct SSSR count 205: ok 661 # ring membership passed 205: ok 662 # correct SSSR count 205: ok 663 # ring membership passed 205: ok 664 # correct SSSR count 205: ok 665 # ring membership passed 205: ok 666 # correct SSSR count 205: ok 667 # ring membership passed 205: ok 668 # correct SSSR count 205: ok 669 # ring membership passed 205: ok 670 # correct SSSR count 205: ok 671 # ring membership passed 205: ok 672 # correct SSSR count 205: ok 673 # ring membership passed 205: ok 674 # correct ring bond data 205: ok 675 # correct ring bond data 205: ok 676 # correct ring bond data 205: ok 677 # correct ring bond data 205: ok 678 # correct ring bond data 205: ok 679 # correct ring bond data 205: ok 680 # correct ring bond data 205: ok 681 # correct ring bond data 205: ok 682 # correct ring bond data 205: ok 683 # correct ring bond data 205: ok 684 # correct ring bond data 205: ok 685 # correct ring bond data 205: ok 686 # correct ring bond data 205: ok 687 # correct ring bond data 205: ok 688 # correct ring bond data 205: ok 689 # correct ring bond data 205: ok 690 # correct ring bond data 205: ok 691 # correct ring bond data 205: ok 692 # correct ring bond data 205: ok 693 # SSSR size matches reference 205: ok 694 # correct SSSR count 205: ok 695 # ring membership passed 205: ok 696 # correct SSSR count 205: ok 697 # ring membership passed 205: ok 698 # correct SSSR count 205: ok 699 # ring membership passed 205: ok 700 # correct SSSR count 205: ok 701 # ring membership passed 205: ok 702 # correct SSSR count 205: ok 703 # ring membership passed 205: ok 704 # correct SSSR count 205: ok 705 # ring membership passed 205: ok 706 # correct SSSR count 205: ok 707 # ring membership passed 205: ok 708 # correct SSSR count 205: ok 709 # ring membership passed 205: ok 710 # correct SSSR count 205: ok 711 # ring membership passed 205: ok 712 # correct SSSR count 205: ok 713 # ring membership passed 205: ok 714 # correct SSSR count 205: ok 715 # ring membership passed 205: ok 716 # correct SSSR count 205: ok 717 # ring membership passed 205: ok 718 # correct SSSR count 205: ok 719 # ring membership passed 205: ok 720 # correct SSSR count 205: ok 721 # ring membership passed 205: ok 722 # correct SSSR count 205: ok 723 # ring membership passed 205: ok 724 # correct SSSR count 205: ok 725 # ring membership passed 205: ok 726 # correct SSSR count 205: ok 727 # ring membership passed 205: ok 728 # correct SSSR count 205: ok 729 # ring membership passed 205: ok 730 # correct ring bond data 205: ok 731 # correct ring bond data 205: ok 732 # correct ring bond data 205: ok 733 # correct ring bond data 205: ok 734 # correct ring bond data 205: ok 735 # correct ring bond data 205: ok 736 # correct ring bond data 205: ok 737 # correct ring bond data 205: ok 738 # correct ring bond data 205: ok 739 # correct ring bond data 205: ok 740 # correct ring bond data 205: ok 741 # correct ring bond data 205: ok 742 # correct ring bond data 205: ok 743 # correct ring bond data 205: ok 744 # correct ring bond data 205: ok 745 # correct ring bond data 205: ok 746 # SSSR size matches reference 205: ok 747 # correct SSSR count 205: ok 748 # ring membership passed 205: ok 749 # correct SSSR count 205: ok 750 # ring membership passed 205: ok 751 # correct SSSR count 205: ok 752 # ring membership passed 205: ok 753 # correct SSSR count 205: ok 754 # ring membership passed 205: ok 755 # correct SSSR count 205: ok 756 # ring membership passed 205: ok 757 # correct SSSR count 205: ok 758 # ring membership passed 205: ok 759 # correct SSSR count 205: ok 760 # ring membership passed 205: ok 761 # correct SSSR count 205: ok 762 # ring membership passed 205: ok 763 # correct SSSR count 205: ok 764 # ring membership passed 205: ok 765 # correct SSSR count 205: ok 766 # ring membership passed 205: ok 767 # correct SSSR count 205: ok 768 # ring membership passed 205: ok 769 # correct SSSR count 205: ok 770 # ring membership passed 205: ok 771 # correct SSSR count 205: ok 772 # ring membership passed 205: ok 773 # correct SSSR count 205: ok 774 # ring membership passed 205: ok 775 # correct SSSR count 205: ok 776 # ring membership passed 205: ok 777 # correct ring bond data 205: ok 778 # correct ring bond data 205: ok 779 # correct ring bond data 205: ok 780 # correct ring bond data 205: ok 781 # correct ring bond data 205: ok 782 # correct ring bond data 205: ok 783 # correct ring bond data 205: ok 784 # correct ring bond data 205: ok 785 # correct ring bond data 205: ok 786 # correct ring bond data 205: ok 787 # correct ring bond data 205: ok 788 # correct ring bond data 205: ok 789 # correct ring bond data 205: ok 790 # correct ring bond data 205: ok 791 # correct ring bond data 205: ok 792 # correct ring bond data 205: ok 793 # correct ring bond data 205: ok 794 # SSSR size matches reference 205: ok 795 # correct SSSR count 205: ok 796 # ring membership passed 205: ok 797 # correct SSSR count 205: ok 798 # ring membership passed 205: ok 799 # correct SSSR count 205: ok 800 # ring membership passed 205: ok 801 # correct SSSR count 205: ok 802 # ring membership passed 205: ok 803 # correct SSSR count 205: ok 804 # ring membership passed 205: ok 805 # correct SSSR count 205: ok 806 # ring membership passed 205: ok 807 # correct SSSR count 205: ok 808 # ring membership passed 205: ok 809 # correct SSSR count 205: ok 810 # ring membership passed 205: ok 811 # correct SSSR count 205: ok 812 # ring membership passed 205: ok 813 # correct SSSR count 205: ok 814 # ring membership passed 205: ok 815 # correct SSSR count 205: ok 816 # ring membership passed 205: ok 817 # correct SSSR count 205: ok 818 # ring membership passed 205: ok 819 # correct SSSR count 205: ok 820 # ring membership passed 205: ok 821 # correct SSSR count 205: ok 822 # ring membership passed 205: ok 823 # correct SSSR count 205: ok 824 # ring membership passed 205: ok 825 # correct SSSR count 205: ok 826 # ring membership passed 205: ok 827 # correct ring bond data 205: ok 828 # correct ring bond data 205: ok 829 # correct ring bond data 205: ok 830 # correct ring bond data 205: ok 831 # correct ring bond data 205: ok 832 # correct ring bond data 205: ok 833 # correct ring bond data 205: ok 834 # correct ring bond data 205: ok 835 # correct ring bond data 205: ok 836 # correct ring bond data 205: ok 837 # correct ring bond data 205: ok 838 # correct ring bond data 205: ok 839 # correct ring bond data 205: ok 840 # correct ring bond data 205: ok 841 # correct ring bond data 205: ok 842 # correct ring bond data 205: ok 843 # correct ring bond data 205: ok 844 # correct ring bond data 205: ok 845 # correct ring bond data 205: ok 846 # correct ring bond data 205: ok 847 # correct ring bond data 205: ok 848 # correct ring bond data 205: ok 849 # SSSR size matches reference 205: ok 850 # correct SSSR count 205: ok 851 # ring membership passed 205: ok 852 # correct SSSR count 205: ok 853 # ring membership passed 205: ok 854 # correct SSSR count 205: ok 855 # ring membership passed 205: ok 856 # correct SSSR count 205: ok 857 # ring membership passed 205: ok 858 # correct SSSR count 205: ok 859 # ring membership passed 205: ok 860 # correct SSSR count 205: ok 861 # ring membership passed 205: ok 862 # correct SSSR count 205: ok 863 # ring membership passed 205: ok 864 # correct SSSR count 205: ok 865 # ring membership passed 205: ok 866 # correct SSSR count 205: ok 867 # ring membership passed 205: ok 868 # correct SSSR count 205: ok 869 # ring membership passed 205: ok 870 # correct SSSR count 205: ok 871 # ring membership passed 205: ok 872 # correct SSSR count 205: ok 873 # ring membership passed 205: ok 874 # correct SSSR count 205: ok 875 # ring membership passed 205: ok 876 # correct SSSR count 205: ok 877 # ring membership passed 205: ok 878 # correct SSSR count 205: ok 879 # ring membership passed 205: ok 880 # correct SSSR count 205: ok 881 # ring membership passed 205: ok 882 # correct SSSR count 205: ok 883 # ring membership passed 205: ok 884 # correct SSSR count 205: ok 885 # ring membership passed 205: ok 886 # correct SSSR count 205: ok 887 # ring membership passed 205: ok 888 # correct SSSR count 205: ok 889 # ring membership passed 205: ok 890 # correct ring bond data 205: ok 891 # correct ring bond data 205: ok 892 # correct ring bond data 205: ok 893 # correct ring bond data 205: ok 894 # correct ring bond data 205: ok 895 # correct ring bond data 205: ok 896 # correct ring bond data 205: ok 897 # correct ring bond data 205: ok 898 # correct ring bond data 205: ok 899 # correct ring bond data 205: ok 900 # correct ring bond data 205: ok 901 # correct ring bond data 205: ok 902 # correct ring bond data 205: ok 903 # correct ring bond data 205: ok 904 # correct ring bond data 205: ok 905 # correct ring bond data 205: ok 906 # correct ring bond data 205: ok 907 # correct ring bond data 205: ok 908 # correct ring bond data 205: ok 909 # correct ring bond data 205: ok 910 # correct ring bond data 205: ok 911 # correct ring bond data 205: ok 912 # correct ring bond data 205: ok 913 # SSSR size matches reference 205: ok 914 # correct SSSR count 205: ok 915 # ring membership passed 205: ok 916 # correct SSSR count 205: ok 917 # ring membership passed 205: ok 918 # correct SSSR count 205: ok 919 # ring membership passed 205: ok 920 # correct SSSR count 205: ok 921 # ring membership passed 205: ok 922 # correct SSSR count 205: ok 923 # ring membership passed 205: ok 924 # correct SSSR count 205: ok 925 # ring membership passed 205: ok 926 # correct SSSR count 205: ok 927 # ring membership passed 205: ok 928 # correct SSSR count 205: ok 929 # ring membership passed 205: ok 930 # correct SSSR count 205: ok 931 # ring membership passed 205: ok 932 # correct SSSR count 205: ok 933 # ring membership passed 205: ok 934 # correct SSSR count 205: ok 935 # ring membership passed 205: ok 936 # correct SSSR count 205: ok 937 # ring membership passed 205: ok 938 # correct SSSR count 205: ok 939 # ring membership passed 205: ok 940 # correct SSSR count 205: ok 941 # ring membership passed 205: ok 942 # correct SSSR count 205: ok 943 # ring membership passed 205: ok 944 # correct SSSR count 205: ok 945 # ring membership passed 205: ok 946 # correct SSSR count 205: ok 947 # ring membership passed 205: ok 948 # correct SSSR count 205: ok 949 # ring membership passed 205: ok 950 # correct SSSR count 205: ok 951 # ring membership passed 205: ok 952 # correct SSSR count 205: ok 953 # ring membership passed 205: ok 954 # correct SSSR count 205: ok 955 # ring membership passed 205: ok 956 # correct ring bond data 205: ok 957 # correct ring bond data 205: ok 958 # correct ring bond data 205: ok 959 # correct ring bond data 205: ok 960 # correct ring bond data 205: ok 961 # correct ring bond data 205: ok 962 # correct ring bond data 205: ok 963 # correct ring bond data 205: ok 964 # correct ring bond data 205: ok 965 # correct ring bond data 205: ok 966 # correct ring bond data 205: ok 967 # correct ring bond data 205: ok 968 # correct ring bond data 205: ok 969 # correct ring bond data 205: ok 970 # correct ring bond data 205: ok 971 # correct ring bond data 205: ok 972 # correct ring bond data 205: ok 973 # correct ring bond data 205: ok 974 # correct ring bond data 205: ok 975 # correct ring bond data 205: ok 976 # correct ring bond data 205: ok 977 # correct ring bond data 205: ok 978 # correct ring bond data 205: ok 979 # SSSR size matches reference 205: ok 980 # correct SSSR count 205: ok 981 # ring membership passed 205: ok 982 # correct SSSR count 205: ok 983 # ring membership passed 205: ok 984 # correct SSSR count 205: ok 985 # ring membership passed 205: ok 986 # correct SSSR count 205: ok 987 # ring membership passed 205: ok 988 # correct SSSR count 205: ok 989 # ring membership passed 205: ok 990 # correct SSSR count 205: ok 991 # ring membership passed 205: ok 992 # correct SSSR count 205: ok 993 # ring membership passed 205: ok 994 # correct SSSR count 205: ok 995 # ring membership passed 205: ok 996 # correct SSSR count 205: ok 997 # ring membership passed 205: ok 998 # correct SSSR count 205: ok 999 # ring membership passed 205: ok 1000 # correct SSSR count 205: ok 1001 # ring membership passed 205: ok 1002 # correct SSSR count 205: ok 1003 # ring membership passed 205: ok 1004 # correct SSSR count 205: ok 1005 # ring membership passed 205: ok 1006 # correct SSSR count 205: ok 1007 # ring membership passed 205: ok 1008 # correct SSSR count 205: ok 1009 # ring membership passed 205: ok 1010 # correct SSSR count 205: ok 1011 # ring membership passed 205: ok 1012 # correct SSSR count 205: ok 1013 # ring membership passed 205: ok 1014 # correct SSSR count 205: ok 1015 # ring membership passed 205: ok 1016 # correct SSSR count 205: ok 1017 # ring membership passed 205: ok 1018 # correct SSSR count 205: ok 1019 # ring membership passed 205: ok 1020 # correct SSSR count 205: ok 1021 # ring membership passed 205: ok 1022 # correct ring bond data 205: ok 1023 # correct ring bond data 205: ok 1024 # correct ring bond data 205: ok 1025 # correct ring bond data 205: ok 1026 # correct ring bond data 205: ok 1027 # correct ring bond data 205: ok 1028 # correct ring bond data 205: ok 1029 # correct ring bond data 205: ok 1030 # correct ring bond data 205: ok 1031 # correct ring bond data 205: ok 1032 # correct ring bond data 205: ok 1033 # correct ring bond data 205: ok 1034 # correct ring bond data 205: ok 1035 # correct ring bond data 205: ok 1036 # correct ring bond data 205: ok 1037 # correct ring bond data 205: ok 1038 # correct ring bond data 205: ok 1039 # correct ring bond data 205: ok 1040 # correct ring bond data 205: ok 1041 # correct ring bond data 205: ok 1042 # correct ring bond data 205: ok 1043 # correct ring bond data 205: ok 1044 # correct ring bond data 205: ok 1045 # SSSR size matches reference 205: ok 1046 # correct SSSR count 205: ok 1047 # ring membership passed 205: ok 1048 # correct SSSR count 205: ok 1049 # ring membership passed 205: ok 1050 # correct SSSR count 205: ok 1051 # ring membership passed 205: ok 1052 # correct SSSR count 205: ok 1053 # ring membership passed 205: ok 1054 # correct SSSR count 205: ok 1055 # ring membership passed 205: ok 1056 # correct SSSR count 205: ok 1057 # ring membership passed 205: ok 1058 # correct SSSR count 205: ok 1059 # ring membership passed 205: ok 1060 # correct SSSR count 205: ok 1061 # ring membership passed 205: ok 1062 # correct SSSR count 205: ok 1063 # ring membership passed 205: ok 1064 # correct SSSR count 205: ok 1065 # ring membership passed 205: ok 1066 # correct SSSR count 205: ok 1067 # ring membership passed 205: ok 1068 # correct SSSR count 205: ok 1069 # ring membership passed 205: ok 1070 # correct SSSR count 205: ok 1071 # ring membership passed 205: ok 1072 # correct SSSR count 205: ok 1073 # ring membership passed 205: ok 1074 # correct SSSR count 205: ok 1075 # ring membership passed 205: ok 1076 # correct SSSR count 205: ok 1077 # ring membership passed 205: ok 1078 # correct SSSR count 205: ok 1079 # ring membership passed 205: ok 1080 # correct SSSR count 205: ok 1081 # ring membership passed 205: ok 1082 # correct SSSR count 205: ok 1083 # ring membership passed 205: ok 1084 # correct SSSR count 205: ok 1085 # ring membership passed 205: ok 1086 # correct SSSR count 205: ok 1087 # ring membership passed 205: ok 1088 # correct ring bond data 205: ok 1089 # correct ring bond data 205: ok 1090 # correct ring bond data 205: ok 1091 # correct ring bond data 205: ok 1092 # correct ring bond data 205: ok 1093 # correct ring bond data 205: ok 1094 # correct ring bond data 205: ok 1095 # correct ring bond data 205: ok 1096 # correct ring bond data 205: ok 1097 # correct ring bond data 205: ok 1098 # correct ring bond data 205: ok 1099 # correct ring bond data 205: ok 1100 # correct ring bond data 205: ok 1101 # correct ring bond data 205: ok 1102 # correct ring bond data 205: ok 1103 # correct ring bond data 205: ok 1104 # correct ring bond data 205: ok 1105 # correct ring bond data 205: ok 1106 # SSSR size matches reference 205: ok 1107 # correct SSSR count 205: ok 1108 # ring membership passed 205: ok 1109 # correct SSSR count 205: ok 1110 # ring membership passed 205: ok 1111 # correct SSSR count 205: ok 1112 # ring membership passed 205: ok 1113 # correct SSSR count 205: ok 1114 # ring membership passed 205: ok 1115 # correct SSSR count 205: ok 1116 # ring membership passed 205: ok 1117 # correct SSSR count 205: ok 1118 # ring membership passed 205: ok 1119 # correct SSSR count 205: ok 1120 # ring membership passed 205: ok 1121 # correct SSSR count 205: ok 1122 # ring membership passed 205: ok 1123 # correct SSSR count 205: ok 1124 # ring membership passed 205: ok 1125 # correct SSSR count 205: ok 1126 # ring membership passed 205: ok 1127 # correct SSSR count 205: ok 1128 # ring membership passed 205: ok 1129 # correct SSSR count 205: ok 1130 # ring membership passed 205: ok 1131 # correct SSSR count 205: ok 1132 # ring membership passed 205: ok 1133 # correct SSSR count 205: ok 1134 # ring membership passed 205: ok 1135 # correct SSSR count 205: ok 1136 # ring membership passed 205: ok 1137 # correct SSSR count 205: ok 1138 # ring membership passed 205: ok 1139 # correct ring bond data 205: ok 1140 # correct ring bond data 205: ok 1141 # correct ring bond data 205: ok 1142 # correct ring bond data 205: ok 1143 # correct ring bond data 205: ok 1144 # correct ring bond data 205: ok 1145 # correct ring bond data 205: ok 1146 # correct ring bond data 205: ok 1147 # correct ring bond data 205: ok 1148 # correct ring bond data 205: ok 1149 # correct ring bond data 205: ok 1150 # correct ring bond data 205: ok 1151 # correct ring bond data 205: ok 1152 # correct ring bond data 205: ok 1153 # correct ring bond data 205: ok 1154 # correct ring bond data 205: ok 1155 # correct ring bond data 205: ok 1156 # correct ring bond data 205: ok 1157 # correct ring bond data 205: ok 1158 # correct ring bond data 205: ok 1159 # SSSR size matches reference 205: ok 1160 # correct SSSR count 205: ok 1161 # ring membership passed 205: ok 1162 # correct SSSR count 205: ok 1163 # ring membership passed 205: ok 1164 # correct SSSR count 205: ok 1165 # ring membership passed 205: ok 1166 # correct SSSR count 205: ok 1167 # ring membership passed 205: ok 1168 # correct SSSR count 205: ok 1169 # ring membership passed 205: ok 1170 # correct SSSR count 205: ok 1171 # ring membership passed 205: ok 1172 # correct SSSR count 205: ok 1173 # ring membership passed 205: ok 1174 # correct SSSR count 205: ok 1175 # ring membership passed 205: ok 1176 # correct SSSR count 205: ok 1177 # ring membership passed 205: ok 1178 # correct SSSR count 205: ok 1179 # ring membership passed 205: ok 1180 # correct SSSR count 205: ok 1181 # ring membership passed 205: ok 1182 # correct SSSR count 205: ok 1183 # ring membership passed 205: ok 1184 # correct SSSR count 205: ok 1185 # ring membership passed 205: ok 1186 # correct SSSR count 205: ok 1187 # ring membership passed 205: ok 1188 # correct SSSR count 205: ok 1189 # ring membership passed 205: ok 1190 # correct SSSR count 205: ok 1191 # ring membership passed 205: ok 1192 # correct SSSR count 205: ok 1193 # ring membership passed 205: ok 1194 # correct SSSR count 205: ok 1195 # ring membership passed 205: ok 1196 # correct ring bond data 205: ok 1197 # correct ring bond data 205: ok 1198 # correct ring bond data 205: ok 1199 # correct ring bond data 205: ok 1200 # correct ring bond data 205: ok 1201 # correct ring bond data 205: ok 1202 # correct ring bond data 205: ok 1203 # correct ring bond data 205: ok 1204 # correct ring bond data 205: ok 1205 # correct ring bond data 205: ok 1206 # SSSR size matches reference 205: ok 1207 # correct SSSR count 205: ok 1208 # ring membership passed 205: ok 1209 # correct SSSR count 205: ok 1210 # ring membership passed 205: ok 1211 # correct SSSR count 205: ok 1212 # ring membership passed 205: ok 1213 # correct SSSR count 205: ok 1214 # ring membership passed 205: ok 1215 # correct SSSR count 205: ok 1216 # ring membership passed 205: ok 1217 # correct SSSR count 205: ok 1218 # ring membership passed 205: ok 1219 # correct SSSR count 205: ok 1220 # ring membership passed 205: ok 1221 # correct SSSR count 205: ok 1222 # ring membership passed 205: ok 1223 # correct SSSR count 205: ok 1224 # ring membership passed 205: ok 1225 # correct SSSR count 205: ok 1226 # ring membership passed 205: ok 1227 # correct SSSR count 205: ok 1228 # ring membership passed 205: ok 1229 # correct ring bond data 205: ok 1230 # correct ring bond data 205: ok 1231 # correct ring bond data 205: ok 1232 # correct ring bond data 205: ok 1233 # correct ring bond data 205: ok 1234 # correct ring bond data 205: ok 1235 # correct ring bond data 205: ok 1236 # correct ring bond data 205: ok 1237 # correct ring bond data 205: ok 1238 # correct ring bond data 205: ok 1239 # correct ring bond data 205: ok 1240 # correct ring bond data 205: ok 1241 # correct ring bond data 205: ok 1242 # correct ring bond data 205: ok 1243 # correct ring bond data 205: ok 1244 # correct ring bond data 205: ok 1245 # correct ring bond data 205: ok 1246 # correct ring bond data 205: ok 1247 # correct ring bond data 205: ok 1248 # correct ring bond data 205: ok 1249 # correct ring bond data 205: ok 1250 # correct ring bond data 205: ok 1251 # SSSR size matches reference 205: ok 1252 # correct SSSR count 205: ok 1253 # ring membership passed 205: ok 1254 # correct SSSR count 205: ok 1255 # ring membership passed 205: ok 1256 # correct SSSR count 205: ok 1257 # ring membership passed 205: ok 1258 # correct SSSR count 205: ok 1259 # ring membership passed 205: ok 1260 # correct SSSR count 205: ok 1261 # ring membership passed 205: ok 1262 # correct SSSR count 205: ok 1263 # ring membership passed 205: ok 1264 # correct SSSR count 205: ok 1265 # ring membership passed 205: ok 1266 # correct SSSR count 205: ok 1267 # ring membership passed 205: ok 1268 # correct SSSR count 205: ok 1269 # ring membership passed 205: ok 1270 # correct SSSR count 205: ok 1271 # ring membership passed 205: ok 1272 # correct SSSR count 205: ok 1273 # ring membership passed 205: ok 1274 # correct SSSR count 205: ok 1275 # ring membership passed 205: ok 1276 # correct SSSR count 205: ok 1277 # ring membership passed 205: ok 1278 # correct SSSR count 205: ok 1279 # ring membership passed 205: ok 1280 # correct SSSR count 205: ok 1281 # ring membership passed 205: ok 1282 # correct SSSR count 205: ok 1283 # ring membership passed 205: ok 1284 # correct SSSR count 205: ok 1285 # ring membership passed 205: ok 1286 # correct SSSR count 205: ok 1287 # ring membership passed 205: ok 1288 # correct SSSR count 205: ok 1289 # ring membership passed 205: ok 1290 # correct SSSR count 205: ok 1291 # ring membership passed 205: ok 1292 # correct ring bond data 205: ok 1293 # correct ring bond data 205: ok 1294 # correct ring bond data 205: ok 1295 # correct ring bond data 205: ok 1296 # correct ring bond data 205: ok 1297 # correct ring bond data 205: ok 1298 # correct ring bond data 205: ok 1299 # correct ring bond data 205: ok 1300 # correct ring bond data 205: ok 1301 # correct ring bond data 205: ok 1302 # correct ring bond data 205: ok 1303 # correct ring bond data 205: ok 1304 # correct ring bond data 205: ok 1305 # correct ring bond data 205: ok 1306 # SSSR size matches reference 205: ok 1307 # correct SSSR count 205: ok 1308 # ring membership passed 205: ok 1309 # correct SSSR count 205: ok 1310 # ring membership passed 205: ok 1311 # correct SSSR count 205: ok 1312 # ring membership passed 205: ok 1313 # correct SSSR count 205: ok 1314 # ring membership passed 205: ok 1315 # correct SSSR count 205: ok 1316 # ring membership passed 205: ok 1317 # correct SSSR count 205: ok 1318 # ring membership passed 205: ok 1319 # correct SSSR count 205: ok 1320 # ring membership passed 205: ok 1321 # correct SSSR count 205: ok 1322 # ring membership passed 205: ok 1323 # correct SSSR count 205: ok 1324 # ring membership passed 205: ok 1325 # correct SSSR count 205: ok 1326 # ring membership passed 205: ok 1327 # correct SSSR count 205: ok 1328 # ring membership passed 205: ok 1329 # correct SSSR count 205: ok 1330 # ring membership passed 205: ok 1331 # correct SSSR count 205: ok 1332 # ring membership passed 205: ok 1333 # correct ring bond data 205: ok 1334 # correct ring bond data 205: ok 1335 # correct ring bond data 205: ok 1336 # correct ring bond data 205: ok 1337 # correct ring bond data 205: ok 1338 # correct ring bond data 205: ok 1339 # correct ring bond data 205: ok 1340 # correct ring bond data 205: ok 1341 # correct ring bond data 205: ok 1342 # correct ring bond data 205: ok 1343 # correct ring bond data 205: ok 1344 # correct ring bond data 205: ok 1345 # correct ring bond data 205: ok 1346 # correct ring bond data 205: ok 1347 # correct ring bond data 205: ok 1348 # correct ring bond data 205: ok 1349 # correct ring bond data 205: ok 1350 # correct ring bond data 205: ok 1351 # correct ring bond data 205: ok 1352 # correct ring bond data 205: ok 1353 # correct ring bond data 205: ok 1354 # correct ring bond data 205: ok 1355 # correct ring bond data 205: ok 1356 # correct ring bond data 205: ok 1357 # SSSR size matches reference 205: ok 1358 # correct SSSR count 205: ok 1359 # ring membership passed 205: ok 1360 # correct SSSR count 205: ok 1361 # ring membership passed 205: ok 1362 # correct SSSR count 205: ok 1363 # ring membership passed 205: ok 1364 # correct SSSR count 205: ok 1365 # ring membership passed 205: ok 1366 # correct SSSR count 205: ok 1367 # ring membership passed 205: ok 1368 # correct SSSR count 205: ok 1369 # ring membership passed 205: ok 1370 # correct SSSR count 205: ok 1371 # ring membership passed 205: ok 1372 # correct SSSR count 205: ok 1373 # ring membership passed 205: ok 1374 # correct SSSR count 205: ok 1375 # ring membership passed 205: ok 1376 # correct SSSR count 205: ok 1377 # ring membership passed 205: ok 1378 # correct SSSR count 205: ok 1379 # ring membership passed 205: ok 1380 # correct SSSR count 205: ok 1381 # ring membership passed 205: ok 1382 # correct SSSR count 205: ok 1383 # ring membership passed 205: ok 1384 # correct SSSR count 205: ok 1385 # ring membership passed 205: ok 1386 # correct SSSR count 205: ok 1387 # ring membership passed 205: ok 1388 # correct SSSR count 205: ok 1389 # ring membership passed 205: ok 1390 # correct SSSR count 205: ok 1391 # ring membership passed 205: ok 1392 # correct SSSR count 205: ok 1393 # ring membership passed 205: ok 1394 # correct SSSR count 205: ok 1395 # ring membership passed 205: ok 1396 # correct SSSR count 205: ok 1397 # ring membership passed 205: ok 1398 # correct SSSR count 205: ok 1399 # ring membership passed 205: ok 1400 # correct SSSR count 205: ok 1401 # ring membership passed 205: ok 1402 # correct ring bond data 205: ok 1403 # correct ring bond data 205: ok 1404 # correct ring bond data 205: ok 1405 # correct ring bond data 205: ok 1406 # correct ring bond data 205: ok 1407 # correct ring bond data 205: ok 1408 # correct ring bond data 205: ok 1409 # correct ring bond data 205: ok 1410 # correct ring bond data 205: ok 1411 # correct ring bond data 205: ok 1412 # correct ring bond data 205: ok 1413 # correct ring bond data 205: ok 1414 # correct ring bond data 205: ok 1415 # correct ring bond data 205: ok 1416 # correct ring bond data 205: ok 1417 # correct ring bond data 205: ok 1418 # correct ring bond data 205: ok 1419 # SSSR size matches reference 205: ok 1420 # correct SSSR count 205: ok 1421 # ring membership passed 205: ok 1422 # correct SSSR count 205: ok 1423 # ring membership passed 205: ok 1424 # correct SSSR count 205: ok 1425 # ring membership passed 205: ok 1426 # correct SSSR count 205: ok 1427 # ring membership passed 205: ok 1428 # correct SSSR count 205: ok 1429 # ring membership passed 205: ok 1430 # correct SSSR count 205: ok 1431 # ring membership passed 205: ok 1432 # correct SSSR count 205: ok 1433 # ring membership passed 205: ok 1434 # correct SSSR count 205: ok 1435 # ring membership passed 205: ok 1436 # correct SSSR count 205: ok 1437 # ring membership passed 205: ok 1438 # correct SSSR count 205: ok 1439 # ring membership passed 205: ok 1440 # correct SSSR count 205: ok 1441 # ring membership passed 205: ok 1442 # correct SSSR count 205: ok 1443 # ring membership passed 205: ok 1444 # correct SSSR count 205: ok 1445 # ring membership passed 205: ok 1446 # correct SSSR count 205: ok 1447 # ring membership passed 205: ok 1448 # correct SSSR count 205: ok 1449 # ring membership passed 205: ok 1450 # correct SSSR count 205: ok 1451 # ring membership passed 205: ok 1452 # correct SSSR count 205: ok 1453 # ring membership passed 205: ok 1454 # correct ring bond data 205: ok 1455 # correct ring bond data 205: ok 1456 # correct ring bond data 205: ok 1457 # correct ring bond data 205: ok 1458 # correct ring bond data 205: ok 1459 # correct ring bond data 205: ok 1460 # correct ring bond data 205: ok 1461 # correct ring bond data 205: ok 1462 # correct ring bond data 205: ok 1463 # correct ring bond data 205: ok 1464 # correct ring bond data 205: ok 1465 # correct ring bond data 205: ok 1466 # correct ring bond data 205: ok 1467 # correct ring bond data 205: ok 1468 # correct ring bond data 205: ok 1469 # correct ring bond data 205: ok 1470 # SSSR size matches reference 205: ok 1471 # correct SSSR count 205: ok 1472 # ring membership passed 205: ok 1473 # correct SSSR count 205: ok 1474 # ring membership passed 205: ok 1475 # correct SSSR count 205: ok 1476 # ring membership passed 205: ok 1477 # correct SSSR count 205: ok 1478 # ring membership passed 205: ok 1479 # correct SSSR count 205: ok 1480 # ring membership passed 205: ok 1481 # correct SSSR count 205: ok 1482 # ring membership passed 205: ok 1483 # correct SSSR count 205: ok 1484 # ring membership passed 205: ok 1485 # correct SSSR count 205: ok 1486 # ring membership passed 205: ok 1487 # correct SSSR count 205: ok 1488 # ring membership passed 205: ok 1489 # correct SSSR count 205: ok 1490 # ring membership passed 205: ok 1491 # correct SSSR count 205: ok 1492 # ring membership passed 205: ok 1493 # correct SSSR count 205: ok 1494 # ring membership passed 205: ok 1495 # correct SSSR count 205: ok 1496 # ring membership passed 205: ok 1497 # correct SSSR count 205: ok 1498 # ring membership passed 205: ok 1499 # correct SSSR count 205: ok 1500 # ring membership passed 205: ok 1501 # correct ring bond data 205: ok 1502 # correct ring bond data 205: ok 1503 # correct ring bond data 205: ok 1504 # correct ring bond data 205: ok 1505 # correct ring bond data 205: ok 1506 # correct ring bond data 205: ok 1507 # correct ring bond data 205: ok 1508 # correct ring bond data 205: ok 1509 # correct ring bond data 205: ok 1510 # correct ring bond data 205: ok 1511 # correct ring bond data 205: ok 1512 # correct ring bond data 205: ok 1513 # correct ring bond data 205: ok 1514 # correct ring bond data 205: ok 1515 # correct ring bond data 205: ok 1516 # correct ring bond data 205: ok 1517 # correct ring bond data 205: ok 1518 # correct ring bond data 205: ok 1519 # correct ring bond data 205: ok 1520 # SSSR size matches reference 205: ok 1521 # correct SSSR count 205: ok 1522 # ring membership passed 205: ok 1523 # correct SSSR count 205: ok 1524 # ring membership passed 205: ok 1525 # correct SSSR count 205: ok 1526 # ring membership passed 205: ok 1527 # correct SSSR count 205: ok 1528 # ring membership passed 205: ok 1529 # correct SSSR count 205: ok 1530 # ring membership passed 205: ok 1531 # correct SSSR count 205: ok 1532 # ring membership passed 205: ok 1533 # correct SSSR count 205: ok 1534 # ring membership passed 205: ok 1535 # correct SSSR count 205: ok 1536 # ring membership passed 205: ok 1537 # correct SSSR count 205: ok 1538 # ring membership passed 205: ok 1539 # correct SSSR count 205: ok 1540 # ring membership passed 205: ok 1541 # correct SSSR count 205: ok 1542 # ring membership passed 205: ok 1543 # correct SSSR count 205: ok 1544 # ring membership passed 205: ok 1545 # correct SSSR count 205: ok 1546 # ring membership passed 205: ok 1547 # correct SSSR count 205: ok 1548 # ring membership passed 205: ok 1549 # correct SSSR count 205: ok 1550 # ring membership passed 205: ok 1551 # correct SSSR count 205: ok 1552 # ring membership passed 205: ok 1553 # correct SSSR count 205: ok 1554 # ring membership passed 205: ok 1555 # correct SSSR count 205: ok 1556 # ring membership passed 205: ok 1557 # correct ring bond data 205: ok 1558 # correct ring bond data 205: ok 1559 # correct ring bond data 205: ok 1560 # correct ring bond data 205: ok 1561 # correct ring bond data 205: ok 1562 # correct ring bond data 205: ok 1563 # correct ring bond data 205: ok 1564 # correct ring bond data 205: ok 1565 # correct ring bond data 205: ok 1566 # correct ring bond data 205: ok 1567 # correct ring bond data 205: ok 1568 # SSSR size matches reference 205: ok 1569 # correct SSSR count 205: ok 1570 # ring membership passed 205: ok 1571 # correct SSSR count 205: ok 1572 # ring membership passed 205: ok 1573 # correct SSSR count 205: ok 1574 # ring membership passed 205: ok 1575 # correct SSSR count 205: ok 1576 # ring membership passed 205: ok 1577 # correct SSSR count 205: ok 1578 # ring membership passed 205: ok 1579 # correct SSSR count 205: ok 1580 # ring membership passed 205: ok 1581 # correct SSSR count 205: ok 1582 # ring membership passed 205: ok 1583 # correct SSSR count 205: ok 1584 # ring membership passed 205: ok 1585 # correct SSSR count 205: ok 1586 # ring membership passed 205: ok 1587 # correct SSSR count 205: ok 1588 # ring membership passed 205: ok 1589 # correct SSSR count 205: ok 1590 # ring membership passed 205: ok 1591 # correct SSSR count 205: ok 1592 # ring membership passed 205: ok 1593 # correct ring bond data 205: ok 1594 # correct ring bond data 205: ok 1595 # correct ring bond data 205: ok 1596 # correct ring bond data 205: ok 1597 # correct ring bond data 205: ok 1598 # correct ring bond data 205: ok 1599 # correct ring bond data 205: ok 1600 # correct ring bond data 205: ok 1601 # correct ring bond data 205: ok 1602 # correct ring bond data 205: ok 1603 # correct ring bond data 205: ok 1604 # correct ring bond data 205: ok 1605 # correct ring bond data 205: ok 1606 # correct ring bond data 205: ok 1607 # correct ring bond data 205: ok 1608 # correct ring bond data 205: ok 1609 # correct ring bond data 205: ok 1610 # correct ring bond data 205: ok 1611 # correct ring bond data 205: ok 1612 # SSSR size matches reference 205: ok 1613 # correct SSSR count 205: ok 1614 # ring membership passed 205: ok 1615 # correct SSSR count 205: ok 1616 # ring membership passed 205: ok 1617 # correct SSSR count 205: ok 1618 # ring membership passed 205: ok 1619 # correct SSSR count 205: ok 1620 # ring membership passed 205: ok 1621 # correct SSSR count 205: ok 1622 # ring membership passed 205: ok 1623 # correct SSSR count 205: ok 1624 # ring membership passed 205: ok 1625 # correct SSSR count 205: ok 1626 # ring membership passed 205: ok 1627 # correct SSSR count 205: ok 1628 # ring membership passed 205: ok 1629 # correct SSSR count 205: ok 1630 # ring membership passed 205: ok 1631 # correct SSSR count 205: ok 1632 # ring membership passed 205: ok 1633 # correct SSSR count 205: ok 1634 # ring membership passed 205: ok 1635 # correct SSSR count 205: ok 1636 # ring membership passed 205: ok 1637 # correct SSSR count 205: ok 1638 # ring membership passed 205: ok 1639 # correct SSSR count 205: ok 1640 # ring membership passed 205: ok 1641 # correct SSSR count 205: ok 1642 # ring membership passed 205: ok 1643 # correct SSSR count 205: ok 1644 # ring membership passed 205: ok 1645 # correct SSSR count 205: ok 1646 # ring membership passed 205: ok 1647 # correct SSSR count 205: ok 1648 # ring membership passed 205: ok 1649 # correct SSSR count 205: ok 1650 # ring membership passed 205: ok 1651 # correct ring bond data 205: ok 1652 # correct ring bond data 205: ok 1653 # correct ring bond data 205: ok 1654 # correct ring bond data 205: ok 1655 # correct ring bond data 205: ok 1656 # correct ring bond data 205: ok 1657 # correct ring bond data 205: ok 1658 # correct ring bond data 205: ok 1659 # correct ring bond data 205: ok 1660 # correct ring bond data 205: ok 1661 # correct ring bond data 205: ok 1662 # correct ring bond data 205: ok 1663 # correct ring bond data 205: ok 1664 # correct ring bond data 205: ok 1665 # correct ring bond data 205: ok 1666 # correct ring bond data 205: ok 1667 # correct ring bond data 205: ok 1668 # correct ring bond data 205: ok 1669 # correct ring bond data 205: ok 1670 # SSSR size matches reference 205: ok 1671 # correct SSSR count 205: ok 1672 # ring membership passed 205: ok 1673 # correct SSSR count 205: ok 1674 # ring membership passed 205: ok 1675 # correct SSSR count 205: ok 1676 # ring membership passed 205: ok 1677 # correct SSSR count 205: ok 1678 # ring membership passed 205: ok 1679 # correct SSSR count 205: ok 1680 # ring membership passed 205: ok 1681 # correct SSSR count 205: ok 1682 # ring membership passed 205: ok 1683 # correct SSSR count 205: ok 1684 # ring membership passed 205: ok 1685 # correct SSSR count 205: ok 1686 # ring membership passed 205: ok 1687 # correct SSSR count 205: ok 1688 # ring membership passed 205: ok 1689 # correct SSSR count 205: ok 1690 # ring membership passed 205: ok 1691 # correct SSSR count 205: ok 1692 # ring membership passed 205: ok 1693 # correct SSSR count 205: ok 1694 # ring membership passed 205: ok 1695 # correct SSSR count 205: ok 1696 # ring membership passed 205: ok 1697 # correct SSSR count 205: ok 1698 # ring membership passed 205: ok 1699 # correct SSSR count 205: ok 1700 # ring membership passed 205: ok 1701 # correct SSSR count 205: ok 1702 # ring membership passed 205: ok 1703 # correct SSSR count 205: ok 1704 # ring membership passed 205: ok 1705 # correct SSSR count 205: ok 1706 # ring membership passed 205: ok 1707 # correct SSSR count 205: ok 1708 # ring membership passed 205: ok 1709 # correct ring bond data 205: ok 1710 # correct ring bond data 205: ok 1711 # correct ring bond data 205: ok 1712 # correct ring bond data 205: ok 1713 # correct ring bond data 205: ok 1714 # correct ring bond data 205: ok 1715 # correct ring bond data 205: ok 1716 # correct ring bond data 205: ok 1717 # correct ring bond data 205: ok 1718 # correct ring bond data 205: ok 1719 # correct ring bond data 205: ok 1720 # correct ring bond data 205: ok 1721 # correct ring bond data 205: ok 1722 # correct ring bond data 205: ok 1723 # correct ring bond data 205: ok 1724 # correct ring bond data 205: ok 1725 # correct ring bond data 205: ok 1726 # correct ring bond data 205: ok 1727 # correct ring bond data 205: ok 1728 # correct ring bond data 205: ok 1729 # correct ring bond data 205: ok 1730 # correct ring bond data 205: ok 1731 # correct ring bond data 205: ok 1732 # SSSR size matches reference 205: ok 1733 # correct SSSR count 205: ok 1734 # ring membership passed 205: ok 1735 # correct SSSR count 205: ok 1736 # ring membership passed 205: ok 1737 # correct SSSR count 205: ok 1738 # ring membership passed 205: ok 1739 # correct SSSR count 205: ok 1740 # ring membership passed 205: ok 1741 # correct SSSR count 205: ok 1742 # ring membership passed 205: ok 1743 # correct SSSR count 205: ok 1744 # ring membership passed 205: ok 1745 # correct SSSR count 205: ok 1746 # ring membership passed 205: ok 1747 # correct SSSR count 205: ok 1748 # ring membership passed 205: ok 1749 # correct SSSR count 205: ok 1750 # ring membership passed 205: ok 1751 # correct SSSR count 205: ok 1752 # ring membership passed 205: ok 1753 # correct SSSR count 205: ok 1754 # ring membership passed 205: ok 1755 # correct SSSR count 205: ok 1756 # ring membership passed 205: ok 1757 # correct SSSR count 205: ok 1758 # ring membership passed 205: ok 1759 # correct SSSR count 205: ok 1760 # ring membership passed 205: ok 1761 # correct SSSR count 205: ok 1762 # ring membership passed 205: ok 1763 # correct SSSR count 205: ok 1764 # ring membership passed 205: ok 1765 # correct SSSR count 205: ok 1766 # ring membership passed 205: ok 1767 # correct SSSR count 205: ok 1768 # ring membership passed 205: ok 1769 # correct SSSR count 205: ok 1770 # ring membership passed 205: ok 1771 # correct SSSR count 205: ok 1772 # ring membership passed 205: ok 1773 # correct SSSR count 205: ok 1774 # ring membership passed 205: ok 1775 # correct ring bond data 205: ok 1776 # correct ring bond data 205: ok 1777 # correct ring bond data 205: ok 1778 # correct ring bond data 205: ok 1779 # correct ring bond data 205: ok 1780 # correct ring bond data 205: ok 1781 # correct ring bond data 205: ok 1782 # correct ring bond data 205: ok 1783 # correct ring bond data 205: ok 1784 # correct ring bond data 205: ok 1785 # correct ring bond data 205: ok 1786 # correct ring bond data 205: ok 1787 # correct ring bond data 205: ok 1788 # correct ring bond data 205: ok 1789 # correct ring bond data 205: ok 1790 # correct ring bond data 205: ok 1791 # SSSR size matches reference 205: ok 1792 # correct SSSR count 205: ok 1793 # ring membership passed 205: ok 1794 # correct SSSR count 205: ok 1795 # ring membership passed 205: ok 1796 # correct SSSR count 205: ok 1797 # ring membership passed 205: ok 1798 # correct SSSR count 205: ok 1799 # ring membership passed 205: ok 1800 # correct SSSR count 205: ok 1801 # ring membership passed 205: ok 1802 # correct SSSR count 205: ok 1803 # ring membership passed 205: ok 1804 # correct SSSR count 205: ok 1805 # ring membership passed 205: ok 1806 # correct SSSR count 205: ok 1807 # ring membership passed 205: ok 1808 # correct SSSR count 205: ok 1809 # ring membership passed 205: ok 1810 # correct SSSR count 205: ok 1811 # ring membership passed 205: ok 1812 # correct SSSR count 205: ok 1813 # ring membership passed 205: ok 1814 # correct SSSR count 205: ok 1815 # ring membership passed 205: ok 1816 # correct SSSR count 205: ok 1817 # ring membership passed 205: ok 1818 # correct SSSR count 205: ok 1819 # ring membership passed 205: ok 1820 # correct SSSR count 205: ok 1821 # ring membership passed 205: ok 1822 # correct SSSR count 205: ok 1823 # ring membership passed 205: ok 1824 # correct ring bond data 205: ok 1825 # correct ring bond data 205: ok 1826 # correct ring bond data 205: ok 1827 # correct ring bond data 205: ok 1828 # correct ring bond data 205: ok 1829 # correct ring bond data 205: ok 1830 # correct ring bond data 205: ok 1831 # correct ring bond data 205: ok 1832 # correct ring bond data 205: ok 1833 # correct ring bond data 205: ok 1834 # correct ring bond data 205: ok 1835 # correct ring bond data 205: ok 1836 # correct ring bond data 205: ok 1837 # correct ring bond data 205: ok 1838 # correct ring bond data 205: ok 1839 # correct ring bond data 205: ok 1840 # SSSR size matches reference 205: ok 1841 # correct SSSR count 205: ok 1842 # ring membership passed 205: ok 1843 # correct SSSR count 205: ok 1844 # ring membership passed 205: ok 1845 # correct SSSR count 205: ok 1846 # ring membership passed 205: ok 1847 # correct SSSR count 205: ok 1848 # ring membership passed 205: ok 1849 # correct SSSR count 205: ok 1850 # ring membership passed 205: ok 1851 # correct SSSR count 205: ok 1852 # ring membership passed 205: ok 1853 # correct SSSR count 205: ok 1854 # ring membership passed 205: ok 1855 # correct SSSR count 205: ok 1856 # ring membership passed 205: ok 1857 # correct SSSR count 205: ok 1858 # ring membership passed 205: ok 1859 # correct SSSR count 205: ok 1860 # ring membership passed 205: ok 1861 # correct SSSR count 205: ok 1862 # ring membership passed 205: ok 1863 # correct SSSR count 205: ok 1864 # ring membership passed 205: ok 1865 # correct SSSR count 205: ok 1866 # ring membership passed 205: ok 1867 # correct SSSR count 205: ok 1868 # ring membership passed 205: ok 1869 # correct SSSR count 205: ok 1870 # ring membership passed 205: ok 1871 # correct SSSR count 205: ok 1872 # ring membership passed 205: ok 1873 # correct ring bond data 205: ok 1874 # correct ring bond data 205: ok 1875 # correct ring bond data 205: ok 1876 # correct ring bond data 205: ok 1877 # correct ring bond data 205: ok 1878 # correct ring bond data 205: ok 1879 # correct ring bond data 205: ok 1880 # correct ring bond data 205: ok 1881 # correct ring bond data 205: ok 1882 # correct ring bond data 205: ok 1883 # correct ring bond data 205: ok 1884 # correct ring bond data 205: ok 1885 # correct ring bond data 205: ok 1886 # correct ring bond data 205: ok 1887 # correct ring bond data 205: ok 1888 # correct ring bond data 205: ok 1889 # SSSR size matches reference 205: ok 1890 # correct SSSR count 205: ok 1891 # ring membership passed 205: ok 1892 # correct SSSR count 205: ok 1893 # ring membership passed 205: ok 1894 # correct SSSR count 205: ok 1895 # ring membership passed 205: ok 1896 # correct SSSR count 205: ok 1897 # ring membership passed 205: ok 1898 # correct SSSR count 205: ok 1899 # ring membership passed 205: ok 1900 # correct SSSR count 205: ok 1901 # ring membership passed 205: ok 1902 # correct SSSR count 205: ok 1903 # ring membership passed 205: ok 1904 # correct SSSR count 205: ok 1905 # ring membership passed 205: ok 1906 # correct SSSR count 205: ok 1907 # ring membership passed 205: ok 1908 # correct SSSR count 205: ok 1909 # ring membership passed 205: ok 1910 # correct SSSR count 205: ok 1911 # ring membership passed 205: ok 1912 # correct SSSR count 205: ok 1913 # ring membership passed 205: ok 1914 # correct SSSR count 205: ok 1915 # ring membership passed 205: ok 1916 # correct SSSR count 205: ok 1917 # ring membership passed 205: ok 1918 # correct SSSR count 205: ok 1919 # ring membership passed 205: ok 1920 # correct SSSR count 205: ok 1921 # ring membership passed 205: ok 1922 # correct ring bond data 205: ok 1923 # correct ring bond data 205: ok 1924 # correct ring bond data 205: ok 1925 # correct ring bond data 205: ok 1926 # correct ring bond data 205: ok 1927 # correct ring bond data 205: ok 1928 # correct ring bond data 205: ok 1929 # correct ring bond data 205: ok 1930 # correct ring bond data 205: ok 1931 # correct ring bond data 205: ok 1932 # correct ring bond data 205: ok 1933 # correct ring bond data 205: ok 1934 # correct ring bond data 205: ok 1935 # correct ring bond data 205: ok 1936 # correct ring bond data 205: ok 1937 # correct ring bond data 205: ok 1938 # SSSR size matches reference 205: ok 1939 # correct SSSR count 205: ok 1940 # ring membership passed 205: ok 1941 # correct SSSR count 205: ok 1942 # ring membership passed 205: ok 1943 # correct SSSR count 205: ok 1944 # ring membership passed 205: ok 1945 # correct SSSR count 205: ok 1946 # ring membership passed 205: ok 1947 # correct SSSR count 205: ok 1948 # ring membership passed 205: ok 1949 # correct SSSR count 205: ok 1950 # ring membership passed 205: ok 1951 # correct SSSR count 205: ok 1952 # ring membership passed 205: ok 1953 # correct SSSR count 205: ok 1954 # ring membership passed 205: ok 1955 # correct SSSR count 205: ok 1956 # ring membership passed 205: ok 1957 # correct SSSR count 205: ok 1958 # ring membership passed 205: ok 1959 # correct SSSR count 205: ok 1960 # ring membership passed 205: ok 1961 # correct SSSR count 205: ok 1962 # ring membership passed 205: ok 1963 # correct SSSR count 205: ok 1964 # ring membership passed 205: ok 1965 # correct SSSR count 205: ok 1966 # ring membership passed 205: ok 1967 # correct SSSR count 205: ok 1968 # ring membership passed 205: ok 1969 # correct SSSR count 205: ok 1970 # ring membership passed 205: ok 1971 # correct ring bond data 205: ok 1972 # correct ring bond data 205: ok 1973 # correct ring bond data 205: ok 1974 # correct ring bond data 205: ok 1975 # correct ring bond data 205: ok 1976 # correct ring bond data 205: ok 1977 # correct ring bond data 205: ok 1978 # correct ring bond data 205: ok 1979 # correct ring bond data 205: ok 1980 # correct ring bond data 205: ok 1981 # correct ring bond data 205: ok 1982 # correct ring bond data 205: ok 1983 # correct ring bond data 205: ok 1984 # correct ring bond data 205: ok 1985 # correct ring bond data 205: ok 1986 # correct ring bond data 205: ok 1987 # correct ring bond data 205: ok 1988 # correct ring bond data 205: ok 1989 # correct ring bond data 205: ok 1990 # SSSR size matches reference 205: ok 1991 # correct SSSR count 205: ok 1992 # ring membership passed 205: ok 1993 # correct SSSR count 205: ok 1994 # ring membership passed 205: ok 1995 # correct SSSR count 205: ok 1996 # ring membership passed 205: ok 1997 # correct SSSR count 205: ok 1998 # ring membership passed 205: ok 1999 # correct SSSR count 205: ok 2000 # ring membership passed 205: ok 2001 # correct SSSR count 205: ok 2002 # ring membership passed 205: ok 2003 # correct SSSR count 205: ok 2004 # ring membership passed 205: ok 2005 # correct SSSR count 205: ok 2006 # ring membership passed 205: ok 2007 # correct SSSR count 205: ok 2008 # ring membership passed 205: ok 2009 # correct SSSR count 205: ok 2010 # ring membership passed 205: ok 2011 # correct SSSR count 205: ok 2012 # ring membership passed 205: ok 2013 # correct SSSR count 205: ok 2014 # ring membership passed 205: ok 2015 # correct SSSR count 205: ok 2016 # ring membership passed 205: ok 2017 # correct SSSR count 205: ok 2018 # ring membership passed 205: ok 2019 # correct SSSR count 205: ok 2020 # ring membership passed 205: ok 2021 # correct SSSR count 205: ok 2022 # ring membership passed 205: ok 2023 # correct SSSR count 205: ok 2024 # ring membership passed 205: ok 2025 # correct SSSR count 205: ok 2026 # ring membership passed 205: ok 2027 # correct ring bond data 205: ok 2028 # correct ring bond data 205: ok 2029 # correct ring bond data 205: ok 2030 # correct ring bond data 205: ok 2031 # correct ring bond data 205: ok 2032 # correct ring bond data 205: ok 2033 # correct ring bond data 205: ok 2034 # correct ring bond data 205: ok 2035 # correct ring bond data 205: ok 2036 # correct ring bond data 205: ok 2037 # correct ring bond data 205: ok 2038 # correct ring bond data 205: ok 2039 # correct ring bond data 205: ok 2040 # correct ring bond data 205: ok 2041 # correct ring bond data 205: ok 2042 # correct ring bond data 205: ok 2043 # correct ring bond data 205: ok 2044 # correct ring bond data 205: ok 2045 # correct ring bond data 205: ok 2046 # SSSR size matches reference 205: ok 2047 # correct SSSR count 205: ok 2048 # ring membership passed 205: ok 2049 # correct SSSR count 205: ok 2050 # ring membership passed 205: ok 2051 # correct SSSR count 205: ok 2052 # ring membership passed 205: ok 2053 # correct SSSR count 205: ok 2054 # ring membership passed 205: ok 2055 # correct SSSR count 205: ok 2056 # ring membership passed 205: ok 2057 # correct SSSR count 205: ok 2058 # ring membership passed 205: ok 2059 # correct SSSR count 205: ok 2060 # ring membership passed 205: ok 2061 # correct SSSR count 205: ok 2062 # ring membership passed 205: ok 2063 # correct SSSR count 205: ok 2064 # ring membership passed 205: ok 2065 # correct SSSR count 205: ok 2066 # ring membership passed 205: ok 2067 # correct SSSR count 205: ok 2068 # ring membership passed 205: ok 2069 # correct SSSR count 205: ok 2070 # ring membership passed 205: ok 2071 # correct SSSR count 205: ok 2072 # ring membership passed 205: ok 2073 # correct SSSR count 205: ok 2074 # ring membership passed 205: ok 2075 # correct SSSR count 205: ok 2076 # ring membership passed 205: ok 2077 # correct SSSR count 205: ok 2078 # ring membership passed 205: ok 2079 # correct SSSR count 205: ok 2080 # ring membership passed 205: ok 2081 # correct ring bond data 205: ok 2082 # correct ring bond data 205: ok 2083 # correct ring bond data 205: ok 2084 # correct ring bond data 205: ok 2085 # correct ring bond data 205: ok 2086 # correct ring bond data 205: ok 2087 # correct ring bond data 205: ok 2088 # correct ring bond data 205: ok 2089 # correct ring bond data 205: ok 2090 # correct ring bond data 205: ok 2091 # correct ring bond data 205: ok 2092 # correct ring bond data 205: ok 2093 # correct ring bond data 205: ok 2094 # correct ring bond data 205: ok 2095 # correct ring bond data 205: ok 2096 # correct ring bond data 205: ok 2097 # correct ring bond data 205: ok 2098 # correct ring bond data 205: ok 2099 # correct ring bond data 205: ok 2100 # correct ring bond data 205: ok 2101 # correct ring bond data 205: ok 2102 # correct ring bond data 205: ok 2103 # correct ring bond data 205: ok 2104 # correct ring bond data 205: ok 2105 # correct ring bond data 205: ok 2106 # correct ring bond data 205: ok 2107 # correct ring bond data 205: ok 2108 # SSSR size matches reference 205: ok 2109 # correct SSSR count 205: ok 2110 # ring membership passed 205: ok 2111 # correct SSSR count 205: ok 2112 # ring membership passed 205: ok 2113 # correct SSSR count 205: ok 2114 # ring membership passed 205: ok 2115 # correct SSSR count 205: ok 2116 # ring membership passed 205: ok 2117 # correct SSSR count 205: ok 2118 # ring membership passed 205: ok 2119 # correct SSSR count 205: ok 2120 # ring membership passed 205: ok 2121 # correct SSSR count 205: ok 2122 # ring membership passed 205: ok 2123 # correct SSSR count 205: ok 2124 # ring membership passed 205: ok 2125 # correct SSSR count 205: ok 2126 # ring membership passed 205: ok 2127 # correct SSSR count 205: ok 2128 # ring membership passed 205: ok 2129 # correct SSSR count 205: ok 2130 # ring membership passed 205: ok 2131 # correct SSSR count 205: ok 2132 # ring membership passed 205: ok 2133 # correct SSSR count 205: ok 2134 # ring membership passed 205: ok 2135 # correct SSSR count 205: ok 2136 # ring membership passed 205: ok 2137 # correct SSSR count 205: ok 2138 # ring membership passed 205: ok 2139 # correct SSSR count 205: ok 2140 # ring membership passed 205: ok 2141 # correct SSSR count 205: ok 2142 # ring membership passed 205: ok 2143 # correct SSSR count 205: ok 2144 # ring membership passed 205: ok 2145 # correct SSSR count 205: ok 2146 # ring membership passed 205: ok 2147 # correct SSSR count 205: ok 2148 # ring membership passed 205: ok 2149 # correct SSSR count 205: ok 2150 # ring membership passed 205: ok 2151 # correct SSSR count 205: ok 2152 # ring membership passed 205: ok 2153 # correct SSSR count 205: ok 2154 # ring membership passed 205: ok 2155 # correct SSSR count 205: ok 2156 # ring membership passed 205: ok 2157 # correct SSSR count 205: ok 2158 # ring membership passed 205: ok 2159 # correct SSSR count 205: ok 2160 # ring membership passed 205: ok 2161 # correct ring bond data 205: ok 2162 # correct ring bond data 205: ok 2163 # correct ring bond data 205: ok 2164 # correct ring bond data 205: ok 2165 # correct ring bond data 205: ok 2166 # correct ring bond data 205: ok 2167 # correct ring bond data 205: ok 2168 # correct ring bond data 205: ok 2169 # correct ring bond data 205: ok 2170 # correct ring bond data 205: ok 2171 # correct ring bond data 205: ok 2172 # correct ring bond data 205: ok 2173 # correct ring bond data 205: ok 2174 # correct ring bond data 205: ok 2175 # correct ring bond data 205: ok 2176 # correct ring bond data 205: ok 2177 # correct ring bond data 205: ok 2178 # correct ring bond data 205: ok 2179 # correct ring bond data 205: ok 2180 # correct ring bond data 205: ok 2181 # SSSR size matches reference 205: ok 2182 # correct SSSR count 205: ok 2183 # ring membership passed 205: ok 2184 # correct SSSR count 205: ok 2185 # ring membership passed 205: ok 2186 # correct SSSR count 205: ok 2187 # ring membership passed 205: ok 2188 # correct SSSR count 205: ok 2189 # ring membership passed 205: ok 2190 # correct SSSR count 205: ok 2191 # ring membership passed 205: ok 2192 # correct SSSR count 205: ok 2193 # ring membership passed 205: ok 2194 # correct SSSR count 205: ok 2195 # ring membership passed 205: ok 2196 # correct SSSR count 205: ok 2197 # ring membership passed 205: ok 2198 # correct SSSR count 205: ok 2199 # ring membership passed 205: ok 2200 # correct SSSR count 205: ok 2201 # ring membership passed 205: ok 2202 # correct SSSR count 205: ok 2203 # ring membership passed 205: ok 2204 # correct SSSR count 205: ok 2205 # ring membership passed 205: ok 2206 # correct SSSR count 205: ok 2207 # ring membership passed 205: ok 2208 # correct SSSR count 205: ok 2209 # ring membership passed 205: ok 2210 # correct SSSR count 205: ok 2211 # ring membership passed 205: ok 2212 # correct SSSR count 205: ok 2213 # ring membership passed 205: ok 2214 # correct SSSR count 205: ok 2215 # ring membership passed 205: ok 2216 # correct SSSR count 205: ok 2217 # ring membership passed 205: ok 2218 # correct SSSR count 205: ok 2219 # ring membership passed 205: ok 2220 # correct ring bond data 205: ok 2221 # correct ring bond data 205: ok 2222 # correct ring bond data 205: ok 2223 # correct ring bond data 205: ok 2224 # correct ring bond data 205: ok 2225 # correct ring bond data 205: ok 2226 # correct ring bond data 205: ok 2227 # correct ring bond data 205: ok 2228 # correct ring bond data 205: ok 2229 # correct ring bond data 205: ok 2230 # correct ring bond data 205: ok 2231 # correct ring bond data 205: ok 2232 # correct ring bond data 205: ok 2233 # correct ring bond data 205: ok 2234 # correct ring bond data 205: ok 2235 # correct ring bond data 205: ok 2236 # correct ring bond data 205: ok 2237 # correct ring bond data 205: ok 2238 # correct ring bond data 205: ok 2239 # correct ring bond data 205: ok 2240 # SSSR size matches reference 205: ok 2241 # correct SSSR count 205: ok 2242 # ring membership passed 205: ok 2243 # correct SSSR count 205: ok 2244 # ring membership passed 205: ok 2245 # correct SSSR count 205: ok 2246 # ring membership passed 205: ok 2247 # correct SSSR count 205: ok 2248 # ring membership passed 205: ok 2249 # correct SSSR count 205: ok 2250 # ring membership passed 205: ok 2251 # correct SSSR count 205: ok 2252 # ring membership passed 205: ok 2253 # correct SSSR count 205: ok 2254 # ring membership passed 205: ok 2255 # correct SSSR count 205: ok 2256 # ring membership passed 205: ok 2257 # correct SSSR count 205: ok 2258 # ring membership passed 205: ok 2259 # correct SSSR count 205: ok 2260 # ring membership passed 205: ok 2261 # correct SSSR count 205: ok 2262 # ring membership passed 205: ok 2263 # correct SSSR count 205: ok 2264 # ring membership passed 205: ok 2265 # correct SSSR count 205: ok 2266 # ring membership passed 205: ok 2267 # correct SSSR count 205: ok 2268 # ring membership passed 205: ok 2269 # correct SSSR count 205: ok 2270 # ring membership passed 205: ok 2271 # correct SSSR count 205: ok 2272 # ring membership passed 205: ok 2273 # correct SSSR count 205: ok 2274 # ring membership passed 205: ok 2275 # correct SSSR count 205: ok 2276 # ring membership passed 205: ok 2277 # correct SSSR count 205: ok 2278 # ring membership passed 205: ok 2279 # correct ring bond data 205: ok 2280 # correct ring bond data 205: ok 2281 # correct ring bond data 205: ok 2282 # correct ring bond data 205: ok 2283 # correct ring bond data 205: ok 2284 # correct ring bond data 205: ok 2285 # correct ring bond data 205: ok 2286 # correct ring bond data 205: ok 2287 # correct ring bond data 205: ok 2288 # correct ring bond data 205: ok 2289 # correct ring bond data 205: ok 2290 # correct ring bond data 205: ok 2291 # correct ring bond data 205: ok 2292 # correct ring bond data 205: ok 2293 # correct ring bond data 205: ok 2294 # correct ring bond data 205: ok 2295 # correct ring bond data 205: ok 2296 # correct ring bond data 205: ok 2297 # correct ring bond data 205: ok 2298 # SSSR size matches reference 205: ok 2299 # correct SSSR count 205: ok 2300 # ring membership passed 205: ok 2301 # correct SSSR count 205: ok 2302 # ring membership passed 205: ok 2303 # correct SSSR count 205: ok 2304 # ring membership passed 205: ok 2305 # correct SSSR count 205: ok 2306 # ring membership passed 205: ok 2307 # correct SSSR count 205: ok 2308 # ring membership passed 205: ok 2309 # correct SSSR count 205: ok 2310 # ring membership passed 205: ok 2311 # correct SSSR count 205: ok 2312 # ring membership passed 205: ok 2313 # correct SSSR count 205: ok 2314 # ring membership passed 205: ok 2315 # correct SSSR count 205: ok 2316 # ring membership passed 205: ok 2317 # correct SSSR count 205: ok 2318 # ring membership passed 205: ok 2319 # correct SSSR count 205: ok 2320 # ring membership passed 205: ok 2321 # correct SSSR count 205: ok 2322 # ring membership passed 205: ok 2323 # correct SSSR count 205: ok 2324 # ring membership passed 205: ok 2325 # correct SSSR count 205: ok 2326 # ring membership passed 205: ok 2327 # correct SSSR count 205: ok 2328 # ring membership passed 205: ok 2329 # correct SSSR count 205: ok 2330 # ring membership passed 205: ok 2331 # correct SSSR count 205: ok 2332 # ring membership passed 205: ok 2333 # correct SSSR count 205: ok 2334 # ring membership passed 205: ok 2335 # correct ring bond data 205: ok 2336 # correct ring bond data 205: ok 2337 # correct ring bond data 205: ok 2338 # correct ring bond data 205: ok 2339 # correct ring bond data 205: ok 2340 # correct ring bond data 205: ok 2341 # correct ring bond data 205: ok 2342 # correct ring bond data 205: ok 2343 # correct ring bond data 205: ok 2344 # correct ring bond data 205: ok 2345 # correct ring bond data 205: ok 2346 # correct ring bond data 205: ok 2347 # correct ring bond data 205: ok 2348 # correct ring bond data 205: ok 2349 # correct ring bond data 205: ok 2350 # correct ring bond data 205: ok 2351 # SSSR size matches reference 205: ok 2352 # correct SSSR count 205: ok 2353 # ring membership passed 205: ok 2354 # correct SSSR count 205: ok 2355 # ring membership passed 205: ok 2356 # correct SSSR count 205: ok 2357 # ring membership passed 205: ok 2358 # correct SSSR count 205: ok 2359 # ring membership passed 205: ok 2360 # correct SSSR count 205: ok 2361 # ring membership passed 205: ok 2362 # correct SSSR count 205: ok 2363 # ring membership passed 205: ok 2364 # correct SSSR count 205: ok 2365 # ring membership passed 205: ok 2366 # correct SSSR count 205: ok 2367 # ring membership passed 205: ok 2368 # correct SSSR count 205: ok 2369 # ring membership passed 205: ok 2370 # correct SSSR count 205: ok 2371 # ring membership passed 205: ok 2372 # correct SSSR count 205: ok 2373 # ring membership passed 205: ok 2374 # correct SSSR count 205: ok 2375 # ring membership passed 205: ok 2376 # correct SSSR count 205: ok 2377 # ring membership passed 205: ok 2378 # correct SSSR count 205: ok 2379 # ring membership passed 205: ok 2380 # correct SSSR count 205: ok 2381 # ring membership passed 205: ok 2382 # correct ring bond data 205: ok 2383 # correct ring bond data 205: ok 2384 # correct ring bond data 205: ok 2385 # correct ring bond data 205: ok 2386 # correct ring bond data 205: ok 2387 # correct ring bond data 205: ok 2388 # correct ring bond data 205: ok 2389 # correct ring bond data 205: ok 2390 # correct ring bond data 205: ok 2391 # correct ring bond data 205: ok 2392 # correct ring bond data 205: ok 2393 # correct ring bond data 205: ok 2394 # correct ring bond data 205: ok 2395 # correct ring bond data 205: ok 2396 # correct ring bond data 205: ok 2397 # correct ring bond data 205: ok 2398 # SSSR size matches reference 205: ok 2399 # correct SSSR count 205: ok 2400 # ring membership passed 205: ok 2401 # correct SSSR count 205: ok 2402 # ring membership passed 205: ok 2403 # correct SSSR count 205: ok 2404 # ring membership passed 205: ok 2405 # correct SSSR count 205: ok 2406 # ring membership passed 205: ok 2407 # correct SSSR count 205: ok 2408 # ring membership passed 205: ok 2409 # correct SSSR count 205: ok 2410 # ring membership passed 205: ok 2411 # correct SSSR count 205: ok 2412 # ring membership passed 205: ok 2413 # correct SSSR count 205: ok 2414 # ring membership passed 205: ok 2415 # correct SSSR count 205: ok 2416 # ring membership passed 205: ok 2417 # correct SSSR count 205: ok 2418 # ring membership passed 205: ok 2419 # correct SSSR count 205: ok 2420 # ring membership passed 205: ok 2421 # correct SSSR count 205: ok 2422 # ring membership passed 205: ok 2423 # correct SSSR count 205: ok 2424 # ring membership passed 205: ok 2425 # correct SSSR count 205: ok 2426 # ring membership passed 205: ok 2427 # correct SSSR count 205: ok 2428 # ring membership passed 205: ok 2429 # correct ring bond data 205: ok 2430 # correct ring bond data 205: ok 2431 # correct ring bond data 205: ok 2432 # correct ring bond data 205: ok 2433 # correct ring bond data 205: ok 2434 # correct ring bond data 205: ok 2435 # correct ring bond data 205: ok 2436 # correct ring bond data 205: ok 2437 # correct ring bond data 205: ok 2438 # correct ring bond data 205: ok 2439 # correct ring bond data 205: ok 2440 # correct ring bond data 205: ok 2441 # correct ring bond data 205: ok 2442 # correct ring bond data 205: ok 2443 # correct ring bond data 205: ok 2444 # correct ring bond data 205: ok 2445 # correct ring bond data 205: ok 2446 # correct ring bond data 205: ok 2447 # correct ring bond data 205: ok 2448 # SSSR size matches reference 205: ok 2449 # correct SSSR count 205: ok 2450 # ring membership passed 205: ok 2451 # correct SSSR count 205: ok 2452 # ring membership passed 205: ok 2453 # correct SSSR count 205: ok 2454 # ring membership passed 205: ok 2455 # correct SSSR count 205: ok 2456 # ring membership passed 205: ok 2457 # correct SSSR count 205: ok 2458 # ring membership passed 205: ok 2459 # correct SSSR count 205: ok 2460 # ring membership passed 205: ok 2461 # correct SSSR count 205: ok 2462 # ring membership passed 205: ok 2463 # correct SSSR count 205: ok 2464 # ring membership passed 205: ok 2465 # correct SSSR count 205: ok 2466 # ring membership passed 205: ok 2467 # correct SSSR count 205: ok 2468 # ring membership passed 205: ok 2469 # correct SSSR count 205: ok 2470 # ring membership passed 205: ok 2471 # correct SSSR count 205: ok 2472 # ring membership passed 205: ok 2473 # correct SSSR count 205: ok 2474 # ring membership passed 205: ok 2475 # correct SSSR count 205: ok 2476 # ring membership passed 205: ok 2477 # correct SSSR count 205: ok 2478 # ring membership passed 205: ok 2479 # correct SSSR count 205: ok 2480 # ring membership passed 205: ok 2481 # correct SSSR count 205: ok 2482 # ring membership passed 205: ok 2483 # correct SSSR count 205: ok 2484 # ring membership passed 205: ok 2485 # correct ring bond data 205: ok 2486 # correct ring bond data 205: ok 2487 # correct ring bond data 205: ok 2488 # correct ring bond data 205: ok 2489 # correct ring bond data 205: ok 2490 # correct ring bond data 205: ok 2491 # correct ring bond data 205: ok 2492 # correct ring bond data 205: ok 2493 # correct ring bond data 205: ok 2494 # correct ring bond data 205: ok 2495 # correct ring bond data 205: ok 2496 # correct ring bond data 205: ok 2497 # correct ring bond data 205: ok 2498 # correct ring bond data 205: ok 2499 # correct ring bond data 205: ok 2500 # correct ring bond data 205: ok 2501 # correct ring bond data 205: ok 2502 # correct ring bond data 205: ok 2503 # correct ring bond data 205: ok 2504 # correct ring bond data 205: ok 2505 # SSSR size matches reference 205: ok 2506 # correct SSSR count 205: ok 2507 # ring membership passed 205: ok 2508 # correct SSSR count 205: ok 2509 # ring membership passed 205: ok 2510 # correct SSSR count 205: ok 2511 # ring membership passed 205: ok 2512 # correct SSSR count 205: ok 2513 # ring membership passed 205: ok 2514 # correct SSSR count 205: ok 2515 # ring membership passed 205: ok 2516 # correct SSSR count 205: ok 2517 # ring membership passed 205: ok 2518 # correct SSSR count 205: ok 2519 # ring membership passed 205: ok 2520 # correct SSSR count 205: ok 2521 # ring membership passed 205: ok 2522 # correct SSSR count 205: ok 2523 # ring membership passed 205: ok 2524 # correct SSSR count 205: ok 2525 # ring membership passed 205: ok 2526 # correct SSSR count 205: ok 2527 # ring membership passed 205: ok 2528 # correct SSSR count 205: ok 2529 # ring membership passed 205: ok 2530 # correct SSSR count 205: ok 2531 # ring membership passed 205: ok 2532 # correct SSSR count 205: ok 2533 # ring membership passed 205: ok 2534 # correct SSSR count 205: ok 2535 # ring membership passed 205: ok 2536 # correct SSSR count 205: ok 2537 # ring membership passed 205: ok 2538 # correct SSSR count 205: ok 2539 # ring membership passed 205: ok 2540 # correct SSSR count 205: ok 2541 # ring membership passed 205: ok 2542 # correct SSSR count 205: ok 2543 # ring membership passed 205: ok 2544 # correct SSSR count 205: ok 2545 # ring membership passed 205: ok 2546 # correct ring bond data 205: ok 2547 # correct ring bond data 205: ok 2548 # correct ring bond data 205: ok 2549 # correct ring bond data 205: ok 2550 # correct ring bond data 205: ok 2551 # correct ring bond data 205: ok 2552 # correct ring bond data 205: ok 2553 # correct ring bond data 205: ok 2554 # correct ring bond data 205: ok 2555 # correct ring bond data 205: ok 2556 # correct ring bond data 205: ok 2557 # correct ring bond data 205: ok 2558 # correct ring bond data 205: ok 2559 # correct ring bond data 205: ok 2560 # correct ring bond data 205: ok 2561 # SSSR size matches reference 205: ok 2562 # correct SSSR count 205: ok 2563 # ring membership passed 205: ok 2564 # correct SSSR count 205: ok 2565 # ring membership passed 205: ok 2566 # correct SSSR count 205: ok 2567 # ring membership passed 205: ok 2568 # correct SSSR count 205: ok 2569 # ring membership passed 205: ok 2570 # correct SSSR count 205: ok 2571 # ring membership passed 205: ok 2572 # correct SSSR count 205: ok 2573 # ring membership passed 205: ok 2574 # correct SSSR count 205: ok 2575 # ring membership passed 205: ok 2576 # correct SSSR count 205: ok 2577 # ring membership passed 205: ok 2578 # correct SSSR count 205: ok 2579 # ring membership passed 205: ok 2580 # correct SSSR count 205: ok 2581 # ring membership passed 205: ok 2582 # correct SSSR count 205: ok 2583 # ring membership passed 205: ok 2584 # correct SSSR count 205: ok 2585 # ring membership passed 205: ok 2586 # correct SSSR count 205: ok 2587 # ring membership passed 205: ok 2588 # correct SSSR count 205: ok 2589 # ring membership passed 205: ok 2590 # correct ring bond data 205: ok 2591 # correct ring bond data 205: ok 2592 # correct ring bond data 205: ok 2593 # correct ring bond data 205: ok 2594 # correct ring bond data 205: ok 2595 # correct ring bond data 205: ok 2596 # correct ring bond data 205: ok 2597 # correct ring bond data 205: ok 2598 # correct ring bond data 205: ok 2599 # correct ring bond data 205: ok 2600 # correct ring bond data 205: ok 2601 # correct ring bond data 205: ok 2602 # correct ring bond data 205: ok 2603 # correct ring bond data 205: ok 2604 # correct ring bond data 205: ok 2605 # correct ring bond data 205: ok 2606 # correct ring bond data 205: ok 2607 # correct ring bond data 205: ok 2608 # correct ring bond data 205: ok 2609 # correct ring bond data 205: ok 2610 # correct ring bond data 205: ok 2611 # correct ring bond data 205: ok 2612 # SSSR size matches reference 205: ok 2613 # correct SSSR count 205: ok 2614 # ring membership passed 205: ok 2615 # correct SSSR count 205: ok 2616 # ring membership passed 205: ok 2617 # correct SSSR count 205: ok 2618 # ring membership passed 205: ok 2619 # correct SSSR count 205: ok 2620 # ring membership passed 205: ok 2621 # correct SSSR count 205: ok 2622 # ring membership passed 205: ok 2623 # correct SSSR count 205: ok 2624 # ring membership passed 205: ok 2625 # correct SSSR count 205: ok 2626 # ring membership passed 205: ok 2627 # correct SSSR count 205: ok 2628 # ring membership passed 205: ok 2629 # correct SSSR count 205: ok 2630 # ring membership passed 205: ok 2631 # correct SSSR count 205: ok 2632 # ring membership passed 205: ok 2633 # correct SSSR count 205: ok 2634 # ring membership passed 205: ok 2635 # correct SSSR count 205: ok 2636 # ring membership passed 205: ok 2637 # correct SSSR count 205: ok 2638 # ring membership passed 205: ok 2639 # correct SSSR count 205: ok 2640 # ring membership passed 205: ok 2641 # correct SSSR count 205: ok 2642 # ring membership passed 205: ok 2643 # correct SSSR count 205: ok 2644 # ring membership passed 205: ok 2645 # correct SSSR count 205: ok 2646 # ring membership passed 205: ok 2647 # correct SSSR count 205: ok 2648 # ring membership passed 205: ok 2649 # correct SSSR count 205: ok 2650 # ring membership passed 205: ok 2651 # correct SSSR count 205: ok 2652 # ring membership passed 205: ok 2653 # correct ring bond data 205: ok 2654 # correct ring bond data 205: ok 2655 # correct ring bond data 205: ok 2656 # correct ring bond data 205: ok 2657 # correct ring bond data 205: ok 2658 # correct ring bond data 205: ok 2659 # correct ring bond data 205: ok 2660 # correct ring bond data 205: ok 2661 # correct ring bond data 205: ok 2662 # correct ring bond data 205: ok 2663 # correct ring bond data 205: ok 2664 # correct ring bond data 205: ok 2665 # correct ring bond data 205: ok 2666 # correct ring bond data 205: ok 2667 # correct ring bond data 205: ok 2668 # correct ring bond data 205: ok 2669 # correct ring bond data 205: ok 2670 # correct ring bond data 205: ok 2671 # correct ring bond data 205: ok 2672 # correct ring bond data 205: ok 2673 # correct ring bond data 205: ok 2674 # correct ring bond data 205: ok 2675 # SSSR size matches reference 205: ok 2676 # correct SSSR count 205: ok 2677 # ring membership passed 205: ok 2678 # correct SSSR count 205: ok 2679 # ring membership passed 205: ok 2680 # correct SSSR count 205: ok 2681 # ring membership passed 205: ok 2682 # correct SSSR count 205: ok 2683 # ring membership passed 205: ok 2684 # correct SSSR count 205: ok 2685 # ring membership passed 205: ok 2686 # correct SSSR count 205: ok 2687 # ring membership passed 205: ok 2688 # correct SSSR count 205: ok 2689 # ring membership passed 205: ok 2690 # correct SSSR count 205: ok 2691 # ring membership passed 205: ok 2692 # correct SSSR count 205: ok 2693 # ring membership passed 205: ok 2694 # correct SSSR count 205: ok 2695 # ring membership passed 205: ok 2696 # correct SSSR count 205: ok 2697 # ring membership passed 205: ok 2698 # correct SSSR count 205: ok 2699 # ring membership passed 205: ok 2700 # correct SSSR count 205: ok 2701 # ring membership passed 205: ok 2702 # correct SSSR count 205: ok 2703 # ring membership passed 205: ok 2704 # correct SSSR count 205: ok 2705 # ring membership passed 205: ok 2706 # correct SSSR count 205: ok 2707 # ring membership passed 205: ok 2708 # correct SSSR count 205: ok 2709 # ring membership passed 205: ok 2710 # correct SSSR count 205: ok 2711 # ring membership passed 205: ok 2712 # correct SSSR count 205: ok 2713 # ring membership passed 205: ok 2714 # correct SSSR count 205: ok 2715 # ring membership passed 205: ok 2716 # correct ring bond data 205: ok 2717 # correct ring bond data 205: ok 2718 # correct ring bond data 205: ok 2719 # correct ring bond data 205: ok 2720 # correct ring bond data 205: ok 2721 # correct ring bond data 205: ok 2722 # correct ring bond data 205: ok 2723 # correct ring bond data 205: ok 2724 # correct ring bond data 205: ok 2725 # correct ring bond data 205: ok 2726 # correct ring bond data 205: ok 2727 # correct ring bond data 205: ok 2728 # correct ring bond data 205: ok 2729 # correct ring bond data 205: ok 2730 # correct ring bond data 205: ok 2731 # correct ring bond data 205: ok 2732 # SSSR size matches reference 205: ok 2733 # correct SSSR count 205: ok 2734 # ring membership passed 205: ok 2735 # correct SSSR count 205: ok 2736 # ring membership passed 205: ok 2737 # correct SSSR count 205: ok 2738 # ring membership passed 205: ok 2739 # correct SSSR count 205: ok 2740 # ring membership passed 205: ok 2741 # correct SSSR count 205: ok 2742 # ring membership passed 205: ok 2743 # correct SSSR count 205: ok 2744 # ring membership passed 205: ok 2745 # correct SSSR count 205: ok 2746 # ring membership passed 205: ok 2747 # correct SSSR count 205: ok 2748 # ring membership passed 205: ok 2749 # correct SSSR count 205: ok 2750 # ring membership passed 205: ok 2751 # correct SSSR count 205: ok 2752 # ring membership passed 205: ok 2753 # correct SSSR count 205: ok 2754 # ring membership passed 205: ok 2755 # correct SSSR count 205: ok 2756 # ring membership passed 205: ok 2757 # correct SSSR count 205: ok 2758 # ring membership passed 205: ok 2759 # correct SSSR count 205: ok 2760 # ring membership passed 205: ok 2761 # correct SSSR count 205: ok 2762 # ring membership passed 205: ok 2763 # correct ring bond data 205: ok 2764 # correct ring bond data 205: ok 2765 # correct ring bond data 205: ok 2766 # correct ring bond data 205: ok 2767 # correct ring bond data 205: ok 2768 # correct ring bond data 205: ok 2769 # correct ring bond data 205: ok 2770 # correct ring bond data 205: ok 2771 # correct ring bond data 205: ok 2772 # correct ring bond data 205: ok 2773 # correct ring bond data 205: ok 2774 # correct ring bond data 205: ok 2775 # correct ring bond data 205: ok 2776 # correct ring bond data 205: ok 2777 # correct ring bond data 205: ok 2778 # correct ring bond data 205: ok 2779 # correct ring bond data 205: ok 2780 # correct ring bond data 205: ok 2781 # correct ring bond data 205: ok 2782 # correct ring bond data 205: ok 2783 # SSSR size matches reference 205: ok 2784 # correct SSSR count 205: ok 2785 # ring membership passed 205: ok 2786 # correct SSSR count 205: ok 2787 # ring membership passed 205: ok 2788 # correct SSSR count 205: ok 2789 # ring membership passed 205: ok 2790 # correct SSSR count 205: ok 2791 # ring membership passed 205: ok 2792 # correct SSSR count 205: ok 2793 # ring membership passed 205: ok 2794 # correct SSSR count 205: ok 2795 # ring membership passed 205: ok 2796 # correct SSSR count 205: ok 2797 # ring membership passed 205: ok 2798 # correct SSSR count 205: ok 2799 # ring membership passed 205: ok 2800 # correct SSSR count 205: ok 2801 # ring membership passed 205: ok 2802 # correct SSSR count 205: ok 2803 # ring membership passed 205: ok 2804 # correct SSSR count 205: ok 2805 # ring membership passed 205: ok 2806 # correct SSSR count 205: ok 2807 # ring membership passed 205: ok 2808 # correct SSSR count 205: ok 2809 # ring membership passed 205: ok 2810 # correct SSSR count 205: ok 2811 # ring membership passed 205: ok 2812 # correct SSSR count 205: ok 2813 # ring membership passed 205: ok 2814 # correct SSSR count 205: ok 2815 # ring membership passed 205: ok 2816 # correct SSSR count 205: ok 2817 # ring membership passed 205: ok 2818 # correct SSSR count 205: ok 2819 # ring membership passed 205: ok 2820 # correct SSSR count 205: ok 2821 # ring membership passed 205: ok 2822 # correct SSSR count 205: ok 2823 # ring membership passed 205: ok 2824 # correct ring bond data 205: ok 2825 # correct ring bond data 205: ok 2826 # correct ring bond data 205: ok 2827 # correct ring bond data 205: ok 2828 # correct ring bond data 205: ok 2829 # correct ring bond data 205: ok 2830 # correct ring bond data 205: ok 2831 # correct ring bond data 205: ok 2832 # correct ring bond data 205: ok 2833 # correct ring bond data 205: ok 2834 # correct ring bond data 205: ok 2835 # correct ring bond data 205: ok 2836 # correct ring bond data 205: ok 2837 # correct ring bond data 205: ok 2838 # correct ring bond data 205: ok 2839 # correct ring bond data 205: ok 2840 # correct ring bond data 205: ok 2841 # correct ring bond data 205: ok 2842 # correct ring bond data 205: ok 2843 # correct ring bond data 205: ok 2844 # correct ring bond data 205: ok 2845 # correct ring bond data 205: ok 2846 # correct ring bond data 205: ok 2847 # correct ring bond data 205: ok 2848 # SSSR size matches reference 205: ok 2849 # correct SSSR count 205: ok 2850 # ring membership passed 205: ok 2851 # correct SSSR count 205: ok 2852 # ring membership passed 205: ok 2853 # correct SSSR count 205: ok 2854 # ring membership passed 205: ok 2855 # correct SSSR count 205: ok 2856 # ring membership passed 205: ok 2857 # correct SSSR count 205: ok 2858 # ring membership passed 205: ok 2859 # correct SSSR count 205: ok 2860 # ring membership passed 205: ok 2861 # correct SSSR count 205: ok 2862 # ring membership passed 205: ok 2863 # correct SSSR count 205: ok 2864 # ring membership passed 205: ok 2865 # correct SSSR count 205: ok 2866 # ring membership passed 205: ok 2867 # correct SSSR count 205: ok 2868 # ring membership passed 205: ok 2869 # correct SSSR count 205: ok 2870 # ring membership passed 205: ok 2871 # correct SSSR count 205: ok 2872 # ring membership passed 205: ok 2873 # correct SSSR count 205: ok 2874 # ring membership passed 205: ok 2875 # correct SSSR count 205: ok 2876 # ring membership passed 205: ok 2877 # correct SSSR count 205: ok 2878 # ring membership passed 205: ok 2879 # correct SSSR count 205: ok 2880 # ring membership passed 205: ok 2881 # correct SSSR count 205: ok 2882 # ring membership passed 205: ok 2883 # correct SSSR count 205: ok 2884 # ring membership passed 205: ok 2885 # correct SSSR count 205: ok 2886 # ring membership passed 205: ok 2887 # correct SSSR count 205: ok 2888 # ring membership passed 205: ok 2889 # correct SSSR count 205: ok 2890 # ring membership passed 205: ok 2891 # correct ring bond data 205: ok 2892 # correct ring bond data 205: ok 2893 # correct ring bond data 205: ok 2894 # correct ring bond data 205: ok 2895 # correct ring bond data 205: ok 2896 # correct ring bond data 205: ok 2897 # correct ring bond data 205: ok 2898 # correct ring bond data 205: ok 2899 # correct ring bond data 205: ok 2900 # correct ring bond data 205: ok 2901 # correct ring bond data 205: ok 2902 # correct ring bond data 205: ok 2903 # correct ring bond data 205: ok 2904 # correct ring bond data 205: ok 2905 # correct ring bond data 205: ok 2906 # correct ring bond data 205: ok 2907 # correct ring bond data 205: ok 2908 # correct ring bond data 205: ok 2909 # correct ring bond data 205: ok 2910 # correct ring bond data 205: ok 2911 # correct ring bond data 205: ok 2912 # correct ring bond data 205: ok 2913 # correct ring bond data 205: ok 2914 # correct ring bond data 205: ok 2915 # correct ring bond data 205: ok 2916 # correct ring bond data 205: ok 2917 # correct ring bond data 205: ok 2918 # correct ring bond data 205: ok 2919 # correct ring bond data 205: ok 2920 # correct ring bond data 205: ok 2921 # correct ring bond data 205: ok 2922 # SSSR size matches reference 205: ok 2923 # correct SSSR count 205: ok 2924 # ring membership passed 205: ok 2925 # correct SSSR count 205: ok 2926 # ring membership passed 205: ok 2927 # correct SSSR count 205: ok 2928 # ring membership passed 205: ok 2929 # correct SSSR count 205: ok 2930 # ring membership passed 205: ok 2931 # correct SSSR count 205: ok 2932 # ring membership passed 205: ok 2933 # correct SSSR count 205: ok 2934 # ring membership passed 205: ok 2935 # correct SSSR count 205: ok 2936 # ring membership passed 205: ok 2937 # correct SSSR count 205: ok 2938 # ring membership passed 205: ok 2939 # correct SSSR count 205: ok 2940 # ring membership passed 205: ok 2941 # correct SSSR count 205: ok 2942 # ring membership passed 205: ok 2943 # correct SSSR count 205: ok 2944 # ring membership passed 205: ok 2945 # correct SSSR count 205: ok 2946 # ring membership passed 205: ok 2947 # correct SSSR count 205: ok 2948 # ring membership passed 205: ok 2949 # correct SSSR count 205: ok 2950 # ring membership passed 205: ok 2951 # correct SSSR count 205: ok 2952 # ring membership passed 205: ok 2953 # correct SSSR count 205: ok 2954 # ring membership passed 205: ok 2955 # correct SSSR count 205: ok 2956 # ring membership passed 205: ok 2957 # correct SSSR count 205: ok 2958 # ring membership passed 205: ok 2959 # correct SSSR count 205: ok 2960 # ring membership passed 205: ok 2961 # correct SSSR count 205: ok 2962 # ring membership passed 205: ok 2963 # correct SSSR count 205: ok 2964 # ring membership passed 205: ok 2965 # correct SSSR count 205: ok 2966 # ring membership passed 205: ok 2967 # correct SSSR count 205: ok 2968 # ring membership passed 205: ok 2969 # correct SSSR count 205: ok 2970 # ring membership passed 205: ok 2971 # correct SSSR count 205: ok 2972 # ring membership passed 205: ok 2973 # correct SSSR count 205: ok 2974 # ring membership passed 205: ok 2975 # correct SSSR count 205: ok 2976 # ring membership passed 205: ok 2977 # correct ring bond data 205: ok 2978 # correct ring bond data 205: ok 2979 # correct ring bond data 205: ok 2980 # correct ring bond data 205: ok 2981 # correct ring bond data 205: ok 2982 # correct ring bond data 205: ok 2983 # correct ring bond data 205: ok 2984 # correct ring bond data 205: ok 2985 # correct ring bond data 205: ok 2986 # correct ring bond data 205: ok 2987 # correct ring bond data 205: ok 2988 # correct ring bond data 205: ok 2989 # correct ring bond data 205: ok 2990 # correct ring bond data 205: ok 2991 # correct ring bond data 205: ok 2992 # SSSR size matches reference 205: ok 2993 # correct SSSR count 205: ok 2994 # ring membership passed 205: ok 2995 # correct SSSR count 205: ok 2996 # ring membership passed 205: ok 2997 # correct SSSR count 205: ok 2998 # ring membership passed 205: ok 2999 # correct SSSR count 205: ok 3000 # ring membership passed 205: ok 3001 # correct SSSR count 205: ok 3002 # ring membership passed 205: ok 3003 # correct SSSR count 205: ok 3004 # ring membership passed 205: ok 3005 # correct SSSR count 205: ok 3006 # ring membership passed 205: ok 3007 # correct SSSR count 205: ok 3008 # ring membership passed 205: ok 3009 # correct SSSR count 205: ok 3010 # ring membership passed 205: ok 3011 # correct SSSR count 205: ok 3012 # ring membership passed 205: ok 3013 # correct SSSR count 205: ok 3014 # ring membership passed 205: ok 3015 # correct SSSR count 205: ok 3016 # ring membership passed 205: ok 3017 # correct SSSR count 205: ok 3018 # ring membership passed 205: ok 3019 # correct SSSR count 205: ok 3020 # ring membership passed 205: ok 3021 # correct ring bond data 205: ok 3022 # correct ring bond data 205: ok 3023 # correct ring bond data 205: ok 3024 # correct ring bond data 205: ok 3025 # correct ring bond data 205: ok 3026 # correct ring bond data 205: ok 3027 # correct ring bond data 205: ok 3028 # correct ring bond data 205: ok 3029 # correct ring bond data 205: ok 3030 # correct ring bond data 205: ok 3031 # correct ring bond data 205: ok 3032 # correct ring bond data 205: ok 3033 # correct ring bond data 205: ok 3034 # correct ring bond data 205: ok 3035 # correct ring bond data 205: ok 3036 # correct ring bond data 205: ok 3037 # correct ring bond data 205: ok 3038 # correct ring bond data 205: ok 3039 # correct ring bond data 205: ok 3040 # correct ring bond data 205: ok 3041 # SSSR size matches reference 205: ok 3042 # correct SSSR count 205: ok 3043 # ring membership passed 205: ok 3044 # correct SSSR count 205: ok 3045 # ring membership passed 205: ok 3046 # correct SSSR count 205: ok 3047 # ring membership passed 205: ok 3048 # correct SSSR count 205: ok 3049 # ring membership passed 205: ok 3050 # correct SSSR count 205: ok 3051 # ring membership passed 205: ok 3052 # correct SSSR count 205: ok 3053 # ring membership passed 205: ok 3054 # correct SSSR count 205: ok 3055 # ring membership passed 205: ok 3056 # correct SSSR count 205: ok 3057 # ring membership passed 205: ok 3058 # correct SSSR count 205: ok 3059 # ring membership passed 205: ok 3060 # correct SSSR count 205: ok 3061 # ring membership passed 205: ok 3062 # correct SSSR count 205: ok 3063 # ring membership passed 205: ok 3064 # correct SSSR count 205: ok 3065 # ring membership passed 205: ok 3066 # correct SSSR count 205: ok 3067 # ring membership passed 205: ok 3068 # correct SSSR count 205: ok 3069 # ring membership passed 205: ok 3070 # correct SSSR count 205: ok 3071 # ring membership passed 205: ok 3072 # correct SSSR count 205: ok 3073 # ring membership passed 205: ok 3074 # correct SSSR count 205: ok 3075 # ring membership passed 205: ok 3076 # correct SSSR count 205: ok 3077 # ring membership passed 205: ok 3078 # correct SSSR count 205: ok 3079 # ring membership passed 205: ok 3080 # correct ring bond data 205: ok 3081 # correct ring bond data 205: ok 3082 # correct ring bond data 205: ok 3083 # correct ring bond data 205: ok 3084 # correct ring bond data 205: ok 3085 # correct ring bond data 205: ok 3086 # correct ring bond data 205: ok 3087 # correct ring bond data 205: ok 3088 # correct ring bond data 205: ok 3089 # correct ring bond data 205: ok 3090 # correct ring bond data 205: ok 3091 # correct ring bond data 205: ok 3092 # correct ring bond data 205: ok 3093 # correct ring bond data 205: ok 3094 # correct ring bond data 205: ok 3095 # correct ring bond data 205: ok 3096 # correct ring bond data 205: ok 3097 # correct ring bond data 205: ok 3098 # correct ring bond data 205: ok 3099 # correct ring bond data 205: ok 3100 # correct ring bond data 205: ok 3101 # SSSR size matches reference 205: ok 3102 # correct SSSR count 205: ok 3103 # ring membership passed 205: ok 3104 # correct SSSR count 205: ok 3105 # ring membership passed 205: ok 3106 # correct SSSR count 205: ok 3107 # ring membership passed 205: ok 3108 # correct SSSR count 205: ok 3109 # ring membership passed 205: ok 3110 # correct SSSR count 205: ok 3111 # ring membership passed 205: ok 3112 # correct SSSR count 205: ok 3113 # ring membership passed 205: ok 3114 # correct SSSR count 205: ok 3115 # ring membership passed 205: ok 3116 # correct SSSR count 205: ok 3117 # ring membership passed 205: ok 3118 # correct SSSR count 205: ok 3119 # ring membership passed 205: ok 3120 # correct SSSR count 205: ok 3121 # ring membership passed 205: ok 3122 # correct SSSR count 205: ok 3123 # ring membership passed 205: ok 3124 # correct SSSR count 205: ok 3125 # ring membership passed 205: ok 3126 # correct SSSR count 205: ok 3127 # ring membership passed 205: ok 3128 # correct SSSR count 205: ok 3129 # ring membership passed 205: ok 3130 # correct SSSR count 205: ok 3131 # ring membership passed 205: ok 3132 # correct SSSR count 205: ok 3133 # ring membership passed 205: ok 3134 # correct SSSR count 205: ok 3135 # ring membership passed 205: ok 3136 # correct SSSR count 205: ok 3137 # ring membership passed 205: ok 3138 # correct SSSR count 205: ok 3139 # ring membership passed 205: ok 3140 # correct SSSR count 205: ok 3141 # ring membership passed 205: ok 3142 # correct ring bond data 205: ok 3143 # correct ring bond data 205: ok 3144 # correct ring bond data 205: ok 3145 # correct ring bond data 205: ok 3146 # correct ring bond data 205: ok 3147 # correct ring bond data 205: ok 3148 # correct ring bond data 205: ok 3149 # correct ring bond data 205: ok 3150 # correct ring bond data 205: ok 3151 # correct ring bond data 205: ok 3152 # correct ring bond data 205: ok 3153 # correct ring bond data 205: ok 3154 # correct ring bond data 205: ok 3155 # correct ring bond data 205: ok 3156 # correct ring bond data 205: ok 3157 # correct ring bond data 205: ok 3158 # correct ring bond data 205: ok 3159 # correct ring bond data 205: ok 3160 # correct ring bond data 205: ok 3161 # correct ring bond data 205: ok 3162 # correct ring bond data 205: ok 3163 # correct ring bond data 205: ok 3164 # SSSR size matches reference 205: ok 3165 # correct SSSR count 205: ok 3166 # ring membership passed 205: ok 3167 # correct SSSR count 205: ok 3168 # ring membership passed 205: ok 3169 # correct SSSR count 205: ok 3170 # ring membership passed 205: ok 3171 # correct SSSR count 205: ok 3172 # ring membership passed 205: ok 3173 # correct SSSR count 205: ok 3174 # ring membership passed 205: ok 3175 # correct SSSR count 205: ok 3176 # ring membership passed 205: ok 3177 # correct SSSR count 205: ok 3178 # ring membership passed 205: ok 3179 # correct SSSR count 205: ok 3180 # ring membership passed 205: ok 3181 # correct SSSR count 205: ok 3182 # ring membership passed 205: ok 3183 # correct SSSR count 205: ok 3184 # ring membership passed 205: ok 3185 # correct SSSR count 205: ok 3186 # ring membership passed 205: ok 3187 # correct SSSR count 205: ok 3188 # ring membership passed 205: ok 3189 # correct SSSR count 205: ok 3190 # ring membership passed 205: ok 3191 # correct SSSR count 205: ok 3192 # ring membership passed 205: ok 3193 # correct SSSR count 205: ok 3194 # ring membership passed 205: ok 3195 # correct SSSR count 205: ok 3196 # ring membership passed 205: ok 3197 # correct SSSR count 205: ok 3198 # ring membership passed 205: ok 3199 # correct SSSR count 205: ok 3200 # ring membership passed 205: ok 3201 # correct SSSR count 205: ok 3202 # ring membership passed 205: ok 3203 # correct SSSR count 205: ok 3204 # ring membership passed 205: ok 3205 # correct SSSR count 205: ok 3206 # ring membership passed 205: ok 3207 # correct SSSR count 205: ok 3208 # ring membership passed 205: ok 3209 # correct ring bond data 205: ok 3210 # correct ring bond data 205: ok 3211 # correct ring bond data 205: ok 3212 # correct ring bond data 205: ok 3213 # correct ring bond data 205: ok 3214 # correct ring bond data 205: ok 3215 # correct ring bond data 205: ok 3216 # correct ring bond data 205: ok 3217 # correct ring bond data 205: ok 3218 # correct ring bond data 205: ok 3219 # correct ring bond data 205: ok 3220 # correct ring bond data 205: ok 3221 # correct ring bond data 205: ok 3222 # correct ring bond data 205: ok 3223 # correct ring bond data 205: ok 3224 # correct ring bond data 205: ok 3225 # correct ring bond data 205: ok 3226 # correct ring bond data 205: ok 3227 # correct ring bond data 205: ok 3228 # correct ring bond data 205: ok 3229 # SSSR size matches reference 205: ok 3230 # correct SSSR count 205: ok 3231 # ring membership passed 205: ok 3232 # correct SSSR count 205: ok 3233 # ring membership passed 205: ok 3234 # correct SSSR count 205: ok 3235 # ring membership passed 205: ok 3236 # correct SSSR count 205: ok 3237 # ring membership passed 205: ok 3238 # correct SSSR count 205: ok 3239 # ring membership passed 205: ok 3240 # correct SSSR count 205: ok 3241 # ring membership passed 205: ok 3242 # correct SSSR count 205: ok 3243 # ring membership passed 205: ok 3244 # correct SSSR count 205: ok 3245 # ring membership passed 205: ok 3246 # correct SSSR count 205: ok 3247 # ring membership passed 205: ok 3248 # correct SSSR count 205: ok 3249 # ring membership passed 205: ok 3250 # correct SSSR count 205: ok 3251 # ring membership passed 205: ok 3252 # correct SSSR count 205: ok 3253 # ring membership passed 205: ok 3254 # correct SSSR count 205: ok 3255 # ring membership passed 205: ok 3256 # correct SSSR count 205: ok 3257 # ring membership passed 205: ok 3258 # correct SSSR count 205: ok 3259 # ring membership passed 205: ok 3260 # correct SSSR count 205: ok 3261 # ring membership passed 205: ok 3262 # correct SSSR count 205: ok 3263 # ring membership passed 205: ok 3264 # correct SSSR count 205: ok 3265 # ring membership passed 205: ok 3266 # correct SSSR count 205: ok 3267 # ring membership passed 205: ok 3268 # correct ring bond data 205: ok 3269 # correct ring bond data 205: ok 3270 # correct ring bond data 205: ok 3271 # correct ring bond data 205: ok 3272 # correct ring bond data 205: ok 3273 # correct ring bond data 205: ok 3274 # correct ring bond data 205: ok 3275 # correct ring bond data 205: ok 3276 # correct ring bond data 205: ok 3277 # correct ring bond data 205: ok 3278 # correct ring bond data 205: ok 3279 # correct ring bond data 205: ok 3280 # correct ring bond data 205: ok 3281 # correct ring bond data 205: ok 3282 # correct ring bond data 205: ok 3283 # correct ring bond data 205: ok 3284 # correct ring bond data 205: ok 3285 # correct ring bond data 205: ok 3286 # correct ring bond data 205: ok 3287 # correct ring bond data 205: ok 3288 # correct ring bond data 205: ok 3289 # correct ring bond data 205: ok 3290 # SSSR size matches reference 205: ok 3291 # correct SSSR count 205: ok 3292 # ring membership passed 205: ok 3293 # correct SSSR count 205: ok 3294 # ring membership passed 205: ok 3295 # correct SSSR count 205: ok 3296 # ring membership passed 205: ok 3297 # correct SSSR count 205: ok 3298 # ring membership passed 205: ok 3299 # correct SSSR count 205: ok 3300 # ring membership passed 205: ok 3301 # correct SSSR count 205: ok 3302 # ring membership passed 205: ok 3303 # correct SSSR count 205: ok 3304 # ring membership passed 205: ok 3305 # correct SSSR count 205: ok 3306 # ring membership passed 205: ok 3307 # correct SSSR count 205: ok 3308 # ring membership passed 205: ok 3309 # correct SSSR count 205: ok 3310 # ring membership passed 205: ok 3311 # correct SSSR count 205: ok 3312 # ring membership passed 205: ok 3313 # correct SSSR count 205: ok 3314 # ring membership passed 205: ok 3315 # correct SSSR count 205: ok 3316 # ring membership passed 205: ok 3317 # correct SSSR count 205: ok 3318 # ring membership passed 205: ok 3319 # correct SSSR count 205: ok 3320 # ring membership passed 205: ok 3321 # correct SSSR count 205: ok 3322 # ring membership passed 205: ok 3323 # correct SSSR count 205: ok 3324 # ring membership passed 205: ok 3325 # correct SSSR count 205: ok 3326 # ring membership passed 205: ok 3327 # correct SSSR count 205: ok 3328 # ring membership passed 205: ok 3329 # correct SSSR count 205: ok 3330 # ring membership passed 205: ok 3331 # correct SSSR count 205: ok 3332 # ring membership passed 205: ok 3333 # correct ring bond data 205: ok 3334 # correct ring bond data 205: ok 3335 # correct ring bond data 205: ok 3336 # correct ring bond data 205: ok 3337 # correct ring bond data 205: ok 3338 # correct ring bond data 205: ok 3339 # correct ring bond data 205: ok 3340 # correct ring bond data 205: ok 3341 # correct ring bond data 205: ok 3342 # correct ring bond data 205: ok 3343 # correct ring bond data 205: ok 3344 # correct ring bond data 205: ok 3345 # correct ring bond data 205: ok 3346 # correct ring bond data 205: ok 3347 # correct ring bond data 205: ok 3348 # correct ring bond data 205: ok 3349 # correct ring bond data 205: ok 3350 # correct ring bond data 205: ok 3351 # correct ring bond data 205: ok 3352 # correct ring bond data 205: ok 3353 # correct ring bond data 205: ok 3354 # SSSR size matches reference 205: ok 3355 # correct SSSR count 205: ok 3356 # ring membership passed 205: ok 3357 # correct SSSR count 205: ok 3358 # ring membership passed 205: ok 3359 # correct SSSR count 205: ok 3360 # ring membership passed 205: ok 3361 # correct SSSR count 205: ok 3362 # ring membership passed 205: ok 3363 # correct SSSR count 205: ok 3364 # ring membership passed 205: ok 3365 # correct SSSR count 205: ok 3366 # ring membership passed 205: ok 3367 # correct SSSR count 205: ok 3368 # ring membership passed 205: ok 3369 # correct SSSR count 205: ok 3370 # ring membership passed 205: ok 3371 # correct SSSR count 205: ok 3372 # ring membership passed 205: ok 3373 # correct SSSR count 205: ok 3374 # ring membership passed 205: ok 3375 # correct SSSR count 205: ok 3376 # ring membership passed 205: ok 3377 # correct SSSR count 205: ok 3378 # ring membership passed 205: ok 3379 # correct SSSR count 205: ok 3380 # ring membership passed 205: ok 3381 # correct SSSR count 205: ok 3382 # ring membership passed 205: ok 3383 # correct SSSR count 205: ok 3384 # ring membership passed 205: ok 3385 # correct SSSR count 205: ok 3386 # ring membership passed 205: ok 3387 # correct SSSR count 205: ok 3388 # ring membership passed 205: ok 3389 # correct SSSR count 205: ok 3390 # ring membership passed 205: ok 3391 # correct SSSR count 205: ok 3392 # ring membership passed 205: ok 3393 # correct SSSR count 205: ok 3394 # ring membership passed 205: ok 3395 # correct ring bond data 205: ok 3396 # correct ring bond data 205: ok 3397 # correct ring bond data 205: ok 3398 # correct ring bond data 205: ok 3399 # correct ring bond data 205: ok 3400 # correct ring bond data 205: ok 3401 # correct ring bond data 205: ok 3402 # correct ring bond data 205: ok 3403 # correct ring bond data 205: ok 3404 # correct ring bond data 205: ok 3405 # correct ring bond data 205: ok 3406 # correct ring bond data 205: ok 3407 # correct ring bond data 205: ok 3408 # correct ring bond data 205: ok 3409 # correct ring bond data 205: ok 3410 # correct ring bond data 205: ok 3411 # correct ring bond data 205: ok 3412 # correct ring bond data 205: ok 3413 # correct ring bond data 205: ok 3414 # correct ring bond data 205: ok 3415 # SSSR size matches reference 205: ok 3416 # correct SSSR count 205: ok 3417 # ring membership passed 205: ok 3418 # correct SSSR count 205: ok 3419 # ring membership passed 205: ok 3420 # correct SSSR count 205: ok 3421 # ring membership passed 205: ok 3422 # correct SSSR count 205: ok 3423 # ring membership passed 205: ok 3424 # correct SSSR count 205: ok 3425 # ring membership passed 205: ok 3426 # correct SSSR count 205: ok 3427 # ring membership passed 205: ok 3428 # correct SSSR count 205: ok 3429 # ring membership passed 205: ok 3430 # correct SSSR count 205: ok 3431 # ring membership passed 205: ok 3432 # correct SSSR count 205: ok 3433 # ring membership passed 205: ok 3434 # correct SSSR count 205: ok 3435 # ring membership passed 205: ok 3436 # correct SSSR count 205: ok 3437 # ring membership passed 205: ok 3438 # correct SSSR count 205: ok 3439 # ring membership passed 205: ok 3440 # correct SSSR count 205: ok 3441 # ring membership passed 205: ok 3442 # correct SSSR count 205: ok 3443 # ring membership passed 205: ok 3444 # correct SSSR count 205: ok 3445 # ring membership passed 205: ok 3446 # correct SSSR count 205: ok 3447 # ring membership passed 205: ok 3448 # correct SSSR count 205: ok 3449 # ring membership passed 205: ok 3450 # correct SSSR count 205: ok 3451 # ring membership passed 205: ok 3452 # correct SSSR count 205: ok 3453 # ring membership passed 205: ok 3454 # correct SSSR count 205: ok 3455 # ring membership passed 205: ok 3456 # correct ring bond data 205: ok 3457 # correct ring bond data 205: ok 3458 # correct ring bond data 205: ok 3459 # correct ring bond data 205: ok 3460 # correct ring bond data 205: ok 3461 # correct ring bond data 205: ok 3462 # correct ring bond data 205: ok 3463 # correct ring bond data 205: ok 3464 # correct ring bond data 205: ok 3465 # correct ring bond data 205: ok 3466 # correct ring bond data 205: ok 3467 # correct ring bond data 205: ok 3468 # correct ring bond data 205: ok 3469 # correct ring bond data 205: ok 3470 # correct ring bond data 205: ok 3471 # correct ring bond data 205: ok 3472 # correct ring bond data 205: ok 3473 # correct ring bond data 205: ok 3474 # correct ring bond data 205: ok 3475 # correct ring bond data 205: ok 3476 # correct ring bond data 205: ok 3477 # correct ring bond data 205: ok 3478 # SSSR size matches reference 205: ok 3479 # correct SSSR count 205: ok 3480 # ring membership passed 205: ok 3481 # correct SSSR count 205: ok 3482 # ring membership passed 205: ok 3483 # correct SSSR count 205: ok 3484 # ring membership passed 205: ok 3485 # correct SSSR count 205: ok 3486 # ring membership passed 205: ok 3487 # correct SSSR count 205: ok 3488 # ring membership passed 205: ok 3489 # correct SSSR count 205: ok 3490 # ring membership passed 205: ok 3491 # correct SSSR count 205: ok 3492 # ring membership passed 205: ok 3493 # correct SSSR count 205: ok 3494 # ring membership passed 205: ok 3495 # correct SSSR count 205: ok 3496 # ring membership passed 205: ok 3497 # correct SSSR count 205: ok 3498 # ring membership passed 205: ok 3499 # correct SSSR count 205: ok 3500 # ring membership passed 205: ok 3501 # correct SSSR count 205: ok 3502 # ring membership passed 205: ok 3503 # correct SSSR count 205: ok 3504 # ring membership passed 205: ok 3505 # correct SSSR count 205: ok 3506 # ring membership passed 205: ok 3507 # correct SSSR count 205: ok 3508 # ring membership passed 205: ok 3509 # correct SSSR count 205: ok 3510 # ring membership passed 205: ok 3511 # correct SSSR count 205: ok 3512 # ring membership passed 205: ok 3513 # correct SSSR count 205: ok 3514 # ring membership passed 205: ok 3515 # correct SSSR count 205: ok 3516 # ring membership passed 205: ok 3517 # correct SSSR count 205: ok 3518 # ring membership passed 205: ok 3519 # correct SSSR count 205: ok 3520 # ring membership passed 205: ok 3521 # correct ring bond data 205: ok 3522 # correct ring bond data 205: ok 3523 # correct ring bond data 205: ok 3524 # correct ring bond data 205: ok 3525 # correct ring bond data 205: ok 3526 # correct ring bond data 205: ok 3527 # correct ring bond data 205: ok 3528 # correct ring bond data 205: ok 3529 # correct ring bond data 205: ok 3530 # correct ring bond data 205: ok 3531 # correct ring bond data 205: ok 3532 # correct ring bond data 205: ok 3533 # correct ring bond data 205: ok 3534 # correct ring bond data 205: ok 3535 # correct ring bond data 205: ok 3536 # correct ring bond data 205: ok 3537 # correct ring bond data 205: ok 3538 # correct ring bond data 205: ok 3539 # correct ring bond data 205: ok 3540 # correct ring bond data 205: ok 3541 # correct ring bond data 205: ok 3542 # correct ring bond data 205: ok 3543 # correct ring bond data 205: ok 3544 # correct ring bond data 205: ok 3545 # correct ring bond data 205: ok 3546 # correct ring bond data 205: ok 3547 # correct ring bond data 205: ok 3548 # SSSR size matches reference 205: ok 3549 # correct SSSR count 205: ok 3550 # ring membership passed 205: ok 3551 # correct SSSR count 205: ok 3552 # ring membership passed 205: ok 3553 # correct SSSR count 205: ok 3554 # ring membership passed 205: ok 3555 # correct SSSR count 205: ok 3556 # ring membership passed 205: ok 3557 # correct SSSR count 205: ok 3558 # ring membership passed 205: ok 3559 # correct SSSR count 205: ok 3560 # ring membership passed 205: ok 3561 # correct SSSR count 205: ok 3562 # ring membership passed 205: ok 3563 # correct SSSR count 205: ok 3564 # ring membership passed 205: ok 3565 # correct SSSR count 205: ok 3566 # ring membership passed 205: ok 3567 # correct SSSR count 205: ok 3568 # ring membership passed 205: ok 3569 # correct SSSR count 205: ok 3570 # ring membership passed 205: ok 3571 # correct SSSR count 205: ok 3572 # ring membership passed 205: ok 3573 # correct SSSR count 205: ok 3574 # ring membership passed 205: ok 3575 # correct SSSR count 205: ok 3576 # ring membership passed 205: ok 3577 # correct SSSR count 205: ok 3578 # ring membership passed 205: ok 3579 # correct SSSR count 205: ok 3580 # ring membership passed 205: ok 3581 # correct SSSR count 205: ok 3582 # ring membership passed 205: ok 3583 # correct SSSR count 205: ok 3584 # ring membership passed 205: ok 3585 # correct SSSR count 205: ok 3586 # ring membership passed 205: ok 3587 # correct SSSR count 205: ok 3588 # ring membership passed 205: ok 3589 # correct SSSR count 205: ok 3590 # ring membership passed 205: ok 3591 # correct SSSR count 205: ok 3592 # ring membership passed 205: ok 3593 # correct SSSR count 205: ok 3594 # ring membership passed 205: ok 3595 # correct SSSR count 205: ok 3596 # ring membership passed 205: ok 3597 # correct SSSR count 205: ok 3598 # ring membership passed 205: ok 3599 # correct ring bond data 205: ok 3600 # correct ring bond data 205: ok 3601 # correct ring bond data 205: ok 3602 # correct ring bond data 205: ok 3603 # correct ring bond data 205: ok 3604 # correct ring bond data 205: ok 3605 # correct ring bond data 205: ok 3606 # correct ring bond data 205: ok 3607 # correct ring bond data 205: ok 3608 # correct ring bond data 205: ok 3609 # correct ring bond data 205: ok 3610 # correct ring bond data 205: ok 3611 # correct ring bond data 205: ok 3612 # correct ring bond data 205: ok 3613 # SSSR size matches reference 205: ok 3614 # correct SSSR count 205: ok 3615 # ring membership passed 205: ok 3616 # correct SSSR count 205: ok 3617 # ring membership passed 205: ok 3618 # correct SSSR count 205: ok 3619 # ring membership passed 205: ok 3620 # correct SSSR count 205: ok 3621 # ring membership passed 205: ok 3622 # correct SSSR count 205: ok 3623 # ring membership passed 205: ok 3624 # correct SSSR count 205: ok 3625 # ring membership passed 205: ok 3626 # correct SSSR count 205: ok 3627 # ring membership passed 205: ok 3628 # correct SSSR count 205: ok 3629 # ring membership passed 205: ok 3630 # correct SSSR count 205: ok 3631 # ring membership passed 205: ok 3632 # correct SSSR count 205: ok 3633 # ring membership passed 205: ok 3634 # correct SSSR count 205: ok 3635 # ring membership passed 205: ok 3636 # correct SSSR count 205: ok 3637 # ring membership passed 205: ok 3638 # correct SSSR count 205: ok 3639 # ring membership passed 205: ok 3640 # correct SSSR count 205: ok 3641 # ring membership passed 205: ok 3642 # correct ring bond data 205: ok 3643 # correct ring bond data 205: ok 3644 # correct ring bond data 205: ok 3645 # correct ring bond data 205: ok 3646 # correct ring bond data 205: ok 3647 # correct ring bond data 205: ok 3648 # correct ring bond data 205: ok 3649 # correct ring bond data 205: ok 3650 # correct ring bond data 205: ok 3651 # correct ring bond data 205: ok 3652 # correct ring bond data 205: ok 3653 # correct ring bond data 205: ok 3654 # correct ring bond data 205: ok 3655 # correct ring bond data 205: ok 3656 # correct ring bond data 205: ok 3657 # correct ring bond data 205: ok 3658 # correct ring bond data 205: ok 3659 # correct ring bond data 205: ok 3660 # correct ring bond data 205: ok 3661 # correct ring bond data 205: ok 3662 # correct ring bond data 205: ok 3663 # correct ring bond data 205: ok 3664 # SSSR size matches reference 205: ok 3665 # correct SSSR count 205: ok 3666 # ring membership passed 205: ok 3667 # correct SSSR count 205: ok 3668 # ring membership passed 205: ok 3669 # correct SSSR count 205: ok 3670 # ring membership passed 205: ok 3671 # correct SSSR count 205: ok 3672 # ring membership passed 205: ok 3673 # correct SSSR count 205: ok 3674 # ring membership passed 205: ok 3675 # correct SSSR count 205: ok 3676 # ring membership passed 205: ok 3677 # correct SSSR count 205: ok 3678 # ring membership passed 205: ok 3679 # correct SSSR count 205: ok 3680 # ring membership passed 205: ok 3681 # correct SSSR count 205: ok 3682 # ring membership passed 205: ok 3683 # correct SSSR count 205: ok 3684 # ring membership passed 205: ok 3685 # correct SSSR count 205: ok 3686 # ring membership passed 205: ok 3687 # correct SSSR count 205: ok 3688 # ring membership passed 205: ok 3689 # correct SSSR count 205: ok 3690 # ring membership passed 205: ok 3691 # correct SSSR count 205: ok 3692 # ring membership passed 205: ok 3693 # correct SSSR count 205: ok 3694 # ring membership passed 205: ok 3695 # correct SSSR count 205: ok 3696 # ring membership passed 205: ok 3697 # correct SSSR count 205: ok 3698 # ring membership passed 205: ok 3699 # correct SSSR count 205: ok 3700 # ring membership passed 205: ok 3701 # correct SSSR count 205: ok 3702 # ring membership passed 205: ok 3703 # correct SSSR count 205: ok 3704 # ring membership passed 205: ok 3705 # correct SSSR count 205: ok 3706 # ring membership passed 205: ok 3707 # correct SSSR count 205: ok 3708 # ring membership passed 205: ok 3709 # correct ring bond data 205: ok 3710 # correct ring bond data 205: ok 3711 # correct ring bond data 205: ok 3712 # correct ring bond data 205: ok 3713 # correct ring bond data 205: ok 3714 # correct ring bond data 205: ok 3715 # correct ring bond data 205: ok 3716 # correct ring bond data 205: ok 3717 # correct ring bond data 205: ok 3718 # correct ring bond data 205: ok 3719 # correct ring bond data 205: ok 3720 # correct ring bond data 205: ok 3721 # correct ring bond data 205: ok 3722 # SSSR size matches reference 205: ok 3723 # correct SSSR count 205: ok 3724 # ring membership passed 205: ok 3725 # correct SSSR count 205: ok 3726 # ring membership passed 205: ok 3727 # correct SSSR count 205: ok 3728 # ring membership passed 205: ok 3729 # correct SSSR count 205: ok 3730 # ring membership passed 205: ok 3731 # correct SSSR count 205: ok 3732 # ring membership passed 205: ok 3733 # correct SSSR count 205: ok 3734 # ring membership passed 205: ok 3735 # correct SSSR count 205: ok 3736 # ring membership passed 205: ok 3737 # correct SSSR count 205: ok 3738 # ring membership passed 205: ok 3739 # correct SSSR count 205: ok 3740 # ring membership passed 205: ok 3741 # correct SSSR count 205: ok 3742 # ring membership passed 205: ok 3743 # correct SSSR count 205: ok 3744 # ring membership passed 205: ok 3745 # correct SSSR count 205: ok 3746 # ring membership passed 205: ok 3747 # correct SSSR count 205: ok 3748 # ring membership passed 205: ok 3749 # correct SSSR count 205: ok 3750 # ring membership passed 205: ok 3751 # correct ring bond data 205: ok 3752 # correct ring bond data 205: ok 3753 # correct ring bond data 205: ok 3754 # correct ring bond data 205: ok 3755 # correct ring bond data 205: ok 3756 # correct ring bond data 205: ok 3757 # correct ring bond data 205: ok 3758 # correct ring bond data 205: ok 3759 # correct ring bond data 205: ok 3760 # correct ring bond data 205: ok 3761 # correct ring bond data 205: ok 3762 # correct ring bond data 205: ok 3763 # correct ring bond data 205: ok 3764 # correct ring bond data 205: ok 3765 # correct ring bond data 205: ok 3766 # correct ring bond data 205: ok 3767 # correct ring bond data 205: ok 3768 # correct ring bond data 205: ok 3769 # correct ring bond data 205: ok 3770 # correct ring bond data 205: ok 3771 # correct ring bond data 205: ok 3772 # correct ring bond data 205: ok 3773 # correct ring bond data 205: ok 3774 # correct ring bond data 205: ok 3775 # correct ring bond data 205: ok 3776 # correct ring bond data 205: ok 3777 # correct ring bond data 205: ok 3778 # correct ring bond data 205: ok 3779 # correct ring bond data 205: ok 3780 # correct ring bond data 205: ok 3781 # correct ring bond data 205: ok 3782 # SSSR size matches reference 205: ok 3783 # correct SSSR count 205: ok 3784 # ring membership passed 205: ok 3785 # correct SSSR count 205: ok 3786 # ring membership passed 205: ok 3787 # correct SSSR count 205: ok 3788 # ring membership passed 205: ok 3789 # correct SSSR count 205: ok 3790 # ring membership passed 205: ok 3791 # correct SSSR count 205: ok 3792 # ring membership passed 205: ok 3793 # correct SSSR count 205: ok 3794 # ring membership passed 205: ok 3795 # correct SSSR count 205: ok 3796 # ring membership passed 205: ok 3797 # correct SSSR count 205: ok 3798 # ring membership passed 205: ok 3799 # correct SSSR count 205: ok 3800 # ring membership passed 205: ok 3801 # correct SSSR count 205: ok 3802 # ring membership passed 205: ok 3803 # correct SSSR count 205: ok 3804 # ring membership passed 205: ok 3805 # correct SSSR count 205: ok 3806 # ring membership passed 205: ok 3807 # correct SSSR count 205: ok 3808 # ring membership passed 205: ok 3809 # correct SSSR count 205: ok 3810 # ring membership passed 205: ok 3811 # correct SSSR count 205: ok 3812 # ring membership passed 205: ok 3813 # correct SSSR count 205: ok 3814 # ring membership passed 205: ok 3815 # correct SSSR count 205: ok 3816 # ring membership passed 205: ok 3817 # correct SSSR count 205: ok 3818 # ring membership passed 205: ok 3819 # correct SSSR count 205: ok 3820 # ring membership passed 205: ok 3821 # correct SSSR count 205: ok 3822 # ring membership passed 205: ok 3823 # correct SSSR count 205: ok 3824 # ring membership passed 205: ok 3825 # correct SSSR count 205: ok 3826 # ring membership passed 205: ok 3827 # correct SSSR count 205: ok 3828 # ring membership passed 205: ok 3829 # correct SSSR count 205: ok 3830 # ring membership passed 205: ok 3831 # correct SSSR count 205: ok 3832 # ring membership passed 205: ok 3833 # correct SSSR count 205: ok 3834 # ring membership passed 205: ok 3835 # correct SSSR count 205: ok 3836 # ring membership passed 205: ok 3837 # correct SSSR count 205: ok 3838 # ring membership passed 205: ok 3839 # correct ring bond data 205: ok 3840 # correct ring bond data 205: ok 3841 # correct ring bond data 205: ok 3842 # correct ring bond data 205: ok 3843 # correct ring bond data 205: ok 3844 # correct ring bond data 205: ok 3845 # correct ring bond data 205: ok 3846 # correct ring bond data 205: ok 3847 # correct ring bond data 205: ok 3848 # correct ring bond data 205: ok 3849 # correct ring bond data 205: ok 3850 # correct ring bond data 205: ok 3851 # correct ring bond data 205: ok 3852 # correct ring bond data 205: ok 3853 # correct ring bond data 205: ok 3854 # correct ring bond data 205: ok 3855 # correct ring bond data 205: ok 3856 # correct ring bond data 205: ok 3857 # correct ring bond data 205: ok 3858 # correct ring bond data 205: ok 3859 # correct ring bond data 205: ok 3860 # correct ring bond data 205: ok 3861 # correct ring bond data 205: ok 3862 # correct ring bond data 205: ok 3863 # SSSR size matches reference 205: ok 3864 # correct SSSR count 205: ok 3865 # ring membership passed 205: ok 3866 # correct SSSR count 205: ok 3867 # ring membership passed 205: ok 3868 # correct SSSR count 205: ok 3869 # ring membership passed 205: ok 3870 # correct SSSR count 205: ok 3871 # ring membership passed 205: ok 3872 # correct SSSR count 205: ok 3873 # ring membership passed 205: ok 3874 # correct SSSR count 205: ok 3875 # ring membership passed 205: ok 3876 # correct SSSR count 205: ok 3877 # ring membership passed 205: ok 3878 # correct SSSR count 205: ok 3879 # ring membership passed 205: ok 3880 # correct SSSR count 205: ok 3881 # ring membership passed 205: ok 3882 # correct SSSR count 205: ok 3883 # ring membership passed 205: ok 3884 # correct SSSR count 205: ok 3885 # ring membership passed 205: ok 3886 # correct SSSR count 205: ok 3887 # ring membership passed 205: ok 3888 # correct SSSR count 205: ok 3889 # ring membership passed 205: ok 3890 # correct SSSR count 205: ok 3891 # ring membership passed 205: ok 3892 # correct SSSR count 205: ok 3893 # ring membership passed 205: ok 3894 # correct SSSR count 205: ok 3895 # ring membership passed 205: ok 3896 # correct SSSR count 205: ok 3897 # ring membership passed 205: ok 3898 # correct SSSR count 205: ok 3899 # ring membership passed 205: ok 3900 # correct SSSR count 205: ok 3901 # ring membership passed 205: ok 3902 # correct SSSR count 205: ok 3903 # ring membership passed 205: ok 3904 # correct SSSR count 205: ok 3905 # ring membership passed 205: ok 3906 # correct SSSR count 205: ok 3907 # ring membership passed 205: ok 3908 # correct ring bond data 205: ok 3909 # correct ring bond data 205: ok 3910 # correct ring bond data 205: ok 3911 # correct ring bond data 205: ok 3912 # correct ring bond data 205: ok 3913 # correct ring bond data 205: ok 3914 # correct ring bond data 205: ok 3915 # correct ring bond data 205: ok 3916 # correct ring bond data 205: ok 3917 # correct ring bond data 205: ok 3918 # correct ring bond data 205: ok 3919 # correct ring bond data 205: ok 3920 # correct ring bond data 205: ok 3921 # correct ring bond data 205: ok 3922 # correct ring bond data 205: ok 3923 # correct ring bond data 205: ok 3924 # correct ring bond data 205: ok 3925 # correct ring bond data 205: ok 3926 # correct ring bond data 205: ok 3927 # correct ring bond data 205: ok 3928 # correct ring bond data 205: ok 3929 # correct ring bond data 205: ok 3930 # correct ring bond data 205: ok 3931 # SSSR size matches reference 205: ok 3932 # correct SSSR count 205: ok 3933 # ring membership passed 205: ok 3934 # correct SSSR count 205: ok 3935 # ring membership passed 205: ok 3936 # correct SSSR count 205: ok 3937 # ring membership passed 205: ok 3938 # correct SSSR count 205: ok 3939 # ring membership passed 205: ok 3940 # correct SSSR count 205: ok 3941 # ring membership passed 205: ok 3942 # correct SSSR count 205: ok 3943 # ring membership passed 205: ok 3944 # correct SSSR count 205: ok 3945 # ring membership passed 205: ok 3946 # correct SSSR count 205: ok 3947 # ring membership passed 205: ok 3948 # correct SSSR count 205: ok 3949 # ring membership passed 205: ok 3950 # correct SSSR count 205: ok 3951 # ring membership passed 205: ok 3952 # correct SSSR count 205: ok 3953 # ring membership passed 205: ok 3954 # correct SSSR count 205: ok 3955 # ring membership passed 205: ok 3956 # correct SSSR count 205: ok 3957 # ring membership passed 205: ok 3958 # correct SSSR count 205: ok 3959 # ring membership passed 205: ok 3960 # correct SSSR count 205: ok 3961 # ring membership passed 205: ok 3962 # correct SSSR count 205: ok 3963 # ring membership passed 205: ok 3964 # correct SSSR count 205: ok 3965 # ring membership passed 205: ok 3966 # correct SSSR count 205: ok 3967 # ring membership passed 205: ok 3968 # correct SSSR count 205: ok 3969 # ring membership passed 205: ok 3970 # correct SSSR count 205: ok 3971 # ring membership passed 205: ok 3972 # correct SSSR count 205: ok 3973 # ring membership passed 205: ok 3974 # correct ring bond data 205: ok 3975 # correct ring bond data 205: ok 3976 # correct ring bond data 205: ok 3977 # correct ring bond data 205: ok 3978 # correct ring bond data 205: ok 3979 # correct ring bond data 205: ok 3980 # correct ring bond data 205: ok 3981 # correct ring bond data 205: ok 3982 # correct ring bond data 205: ok 3983 # correct ring bond data 205: ok 3984 # correct ring bond data 205: ok 3985 # correct ring bond data 205: ok 3986 # correct ring bond data 205: ok 3987 # SSSR size matches reference 205: ok 3988 # correct SSSR count 205: ok 3989 # ring membership passed 205: ok 3990 # correct SSSR count 205: ok 3991 # ring membership passed 205: ok 3992 # correct SSSR count 205: ok 3993 # ring membership passed 205: ok 3994 # correct SSSR count 205: ok 3995 # ring membership passed 205: ok 3996 # correct SSSR count 205: ok 3997 # ring membership passed 205: ok 3998 # correct SSSR count 205: ok 3999 # ring membership passed 205: ok 4000 # correct SSSR count 205: ok 4001 # ring membership passed 205: ok 4002 # correct SSSR count 205: ok 4003 # ring membership passed 205: ok 4004 # correct SSSR count 205: ok 4005 # ring membership passed 205: ok 4006 # correct SSSR count 205: ok 4007 # ring membership passed 205: ok 4008 # correct SSSR count 205: ok 4009 # ring membership passed 205: ok 4010 # correct SSSR count 205: ok 4011 # ring membership passed 205: ok 4012 # correct SSSR count 205: ok 4013 # ring membership passed 205: ok 4014 # correct ring bond data 205: ok 4015 # correct ring bond data 205: ok 4016 # correct ring bond data 205: ok 4017 # correct ring bond data 205: ok 4018 # correct ring bond data 205: ok 4019 # correct ring bond data 205: ok 4020 # correct ring bond data 205: ok 4021 # correct ring bond data 205: ok 4022 # correct ring bond data 205: ok 4023 # correct ring bond data 205: ok 4024 # correct ring bond data 205: ok 4025 # correct ring bond data 205: ok 4026 # correct ring bond data 205: ok 4027 # correct ring bond data 205: ok 4028 # correct ring bond data 205: ok 4029 # correct ring bond data 205: ok 4030 # correct ring bond data 205: ok 4031 # correct ring bond data 205: ok 4032 # correct ring bond data 205: ok 4033 # correct ring bond data 205: ok 4034 # correct ring bond data 205: ok 4035 # correct ring bond data 205: ok 4036 # correct ring bond data 205: ok 4037 # SSSR size matches reference 205: ok 4038 # correct SSSR count 205: ok 4039 # ring membership passed 205: ok 4040 # correct SSSR count 205: ok 4041 # ring membership passed 205: ok 4042 # correct SSSR count 205: ok 4043 # ring membership passed 205: ok 4044 # correct SSSR count 205: ok 4045 # ring membership passed 205: ok 4046 # correct SSSR count 205: ok 4047 # ring membership passed 205: ok 4048 # correct SSSR count 205: ok 4049 # ring membership passed 205: ok 4050 # correct SSSR count 205: ok 4051 # ring membership passed 205: ok 4052 # correct SSSR count 205: ok 4053 # ring membership passed 205: ok 4054 # correct SSSR count 205: ok 4055 # ring membership passed 205: ok 4056 # correct SSSR count 205: ok 4057 # ring membership passed 205: ok 4058 # correct SSSR count 205: ok 4059 # ring membership passed 205: ok 4060 # correct SSSR count 205: ok 4061 # ring membership passed 205: ok 4062 # correct SSSR count 205: ok 4063 # ring membership passed 205: ok 4064 # correct SSSR count 205: ok 4065 # ring membership passed 205: ok 4066 # correct SSSR count 205: ok 4067 # ring membership passed 205: ok 4068 # correct SSSR count 205: ok 4069 # ring membership passed 205: ok 4070 # correct SSSR count 205: ok 4071 # ring membership passed 205: ok 4072 # correct SSSR count 205: ok 4073 # ring membership passed 205: ok 4074 # correct SSSR count 205: ok 4075 # ring membership passed 205: ok 4076 # correct SSSR count 205: ok 4077 # ring membership passed 205: ok 4078 # correct SSSR count 205: ok 4079 # ring membership passed 205: ok 4080 # correct ring bond data 205: ok 4081 # correct ring bond data 205: ok 4082 # correct ring bond data 205: ok 4083 # correct ring bond data 205: ok 4084 # correct ring bond data 205: ok 4085 # correct ring bond data 205: ok 4086 # correct ring bond data 205: ok 4087 # correct ring bond data 205: ok 4088 # correct ring bond data 205: ok 4089 # correct ring bond data 205: ok 4090 # correct ring bond data 205: ok 4091 # correct ring bond data 205: ok 4092 # correct ring bond data 205: ok 4093 # correct ring bond data 205: ok 4094 # correct ring bond data 205: ok 4095 # correct ring bond data 205: ok 4096 # correct ring bond data 205: ok 4097 # SSSR size matches reference 205: ok 4098 # correct SSSR count 205: ok 4099 # ring membership passed 205: ok 4100 # correct SSSR count 205: ok 4101 # ring membership passed 205: ok 4102 # correct SSSR count 205: ok 4103 # ring membership passed 205: ok 4104 # correct SSSR count 205: ok 4105 # ring membership passed 205: ok 4106 # correct SSSR count 205: ok 4107 # ring membership passed 205: ok 4108 # correct SSSR count 205: ok 4109 # ring membership passed 205: ok 4110 # correct SSSR count 205: ok 4111 # ring membership passed 205: ok 4112 # correct SSSR count 205: ok 4113 # ring membership passed 205: ok 4114 # correct SSSR count 205: ok 4115 # ring membership passed 205: ok 4116 # correct SSSR count 205: ok 4117 # ring membership passed 205: ok 4118 # correct SSSR count 205: ok 4119 # ring membership passed 205: ok 4120 # correct SSSR count 205: ok 4121 # ring membership passed 205: ok 4122 # correct SSSR count 205: ok 4123 # ring membership passed 205: ok 4124 # correct SSSR count 205: ok 4125 # ring membership passed 205: ok 4126 # correct SSSR count 205: ok 4127 # ring membership passed 205: ok 4128 # correct SSSR count 205: ok 4129 # ring membership passed 205: ok 4130 # correct ring bond data 205: ok 4131 # correct ring bond data 205: ok 4132 # correct ring bond data 205: ok 4133 # correct ring bond data 205: ok 4134 # correct ring bond data 205: ok 4135 # correct ring bond data 205: ok 4136 # correct ring bond data 205: ok 4137 # correct ring bond data 205: ok 4138 # correct ring bond data 205: ok 4139 # correct ring bond data 205: ok 4140 # correct ring bond data 205: ok 4141 # correct ring bond data 205: ok 4142 # correct ring bond data 205: ok 4143 # correct ring bond data 205: ok 4144 # correct ring bond data 205: ok 4145 # correct ring bond data 205: ok 4146 # correct ring bond data 205: ok 4147 # correct ring bond data 205: ok 4148 # correct ring bond data 205: ok 4149 # correct ring bond data 205: ok 4150 # correct ring bond data 205: ok 4151 # correct ring bond data 205: ok 4152 # correct ring bond data 205: ok 4153 # correct ring bond data 205: ok 4154 # SSSR size matches reference 205: ok 4155 # correct SSSR count 205: ok 4156 # ring membership passed 205: ok 4157 # correct SSSR count 205: ok 4158 # ring membership passed 205: ok 4159 # correct SSSR count 205: ok 4160 # ring membership passed 205: ok 4161 # correct SSSR count 205: ok 4162 # ring membership passed 205: ok 4163 # correct SSSR count 205: ok 4164 # ring membership passed 205: ok 4165 # correct SSSR count 205: ok 4166 # ring membership passed 205: ok 4167 # correct SSSR count 205: ok 4168 # ring membership passed 205: ok 4169 # correct SSSR count 205: ok 4170 # ring membership passed 205: ok 4171 # correct SSSR count 205: ok 4172 # ring membership passed 205: ok 4173 # correct SSSR count 205: ok 4174 # ring membership passed 205: ok 4175 # correct SSSR count 205: ok 4176 # ring membership passed 205: ok 4177 # correct SSSR count 205: ok 4178 # ring membership passed 205: ok 4179 # correct SSSR count 205: ok 4180 # ring membership passed 205: ok 4181 # correct SSSR count 205: ok 4182 # ring membership passed 205: ok 4183 # correct SSSR count 205: ok 4184 # ring membership passed 205: ok 4185 # correct SSSR count 205: ok 4186 # ring membership passed 205: ok 4187 # correct SSSR count 205: ok 4188 # ring membership passed 205: ok 4189 # correct SSSR count 205: ok 4190 # ring membership passed 205: ok 4191 # correct SSSR count 205: ok 4192 # ring membership passed 205: ok 4193 # correct SSSR count 205: ok 4194 # ring membership passed 205: ok 4195 # correct SSSR count 205: ok 4196 # ring membership passed 205: ok 4197 # correct SSSR count 205: ok 4198 # ring membership passed 205: ok 4199 # correct ring bond data 205: ok 4200 # correct ring bond data 205: ok 4201 # correct ring bond data 205: ok 4202 # correct ring bond data 205: ok 4203 # correct ring bond data 205: ok 4204 # correct ring bond data 205: ok 4205 # correct ring bond data 205: ok 4206 # correct ring bond data 205: ok 4207 # correct ring bond data 205: ok 4208 # correct ring bond data 205: ok 4209 # correct ring bond data 205: ok 4210 # correct ring bond data 205: ok 4211 # correct ring bond data 205: ok 4212 # correct ring bond data 205: ok 4213 # correct ring bond data 205: ok 4214 # correct ring bond data 205: ok 4215 # correct ring bond data 205: ok 4216 # SSSR size matches reference 205: ok 4217 # correct SSSR count 205: ok 4218 # ring membership passed 205: ok 4219 # correct SSSR count 205: ok 4220 # ring membership passed 205: ok 4221 # correct SSSR count 205: ok 4222 # ring membership passed 205: ok 4223 # correct SSSR count 205: ok 4224 # ring membership passed 205: ok 4225 # correct SSSR count 205: ok 4226 # ring membership passed 205: ok 4227 # correct SSSR count 205: ok 4228 # ring membership passed 205: ok 4229 # correct SSSR count 205: ok 4230 # ring membership passed 205: ok 4231 # correct SSSR count 205: ok 4232 # ring membership passed 205: ok 4233 # correct SSSR count 205: ok 4234 # ring membership passed 205: ok 4235 # correct SSSR count 205: ok 4236 # ring membership passed 205: ok 4237 # correct SSSR count 205: ok 4238 # ring membership passed 205: ok 4239 # correct SSSR count 205: ok 4240 # ring membership passed 205: ok 4241 # correct SSSR count 205: ok 4242 # ring membership passed 205: ok 4243 # correct SSSR count 205: ok 4244 # ring membership passed 205: ok 4245 # correct SSSR count 205: ok 4246 # ring membership passed 205: ok 4247 # correct SSSR count 205: ok 4248 # ring membership passed 205: ok 4249 # correct ring bond data 205: ok 4250 # correct ring bond data 205: ok 4251 # correct ring bond data 205: ok 4252 # correct ring bond data 205: ok 4253 # correct ring bond data 205: ok 4254 # correct ring bond data 205: ok 4255 # correct ring bond data 205: ok 4256 # correct ring bond data 205: ok 4257 # correct ring bond data 205: ok 4258 # correct ring bond data 205: ok 4259 # correct ring bond data 205: ok 4260 # correct ring bond data 205: ok 4261 # correct ring bond data 205: ok 4262 # correct ring bond data 205: ok 4263 # correct ring bond data 205: ok 4264 # correct ring bond data 205: ok 4265 # correct ring bond data 205: ok 4266 # correct ring bond data 205: ok 4267 # SSSR size matches reference 205: ok 4268 # correct SSSR count 205: ok 4269 # ring membership passed 205: ok 4270 # correct SSSR count 205: ok 4271 # ring membership passed 205: ok 4272 # correct SSSR count 205: ok 4273 # ring membership passed 205: ok 4274 # correct SSSR count 205: ok 4275 # ring membership passed 205: ok 4276 # correct SSSR count 205: ok 4277 # ring membership passed 205: ok 4278 # correct SSSR count 205: ok 4279 # ring membership passed 205: ok 4280 # correct SSSR count 205: ok 4281 # ring membership passed 205: ok 4282 # correct SSSR count 205: ok 4283 # ring membership passed 205: ok 4284 # correct SSSR count 205: ok 4285 # ring membership passed 205: ok 4286 # correct SSSR count 205: ok 4287 # ring membership passed 205: ok 4288 # correct SSSR count 205: ok 4289 # ring membership passed 205: ok 4290 # correct SSSR count 205: ok 4291 # ring membership passed 205: ok 4292 # correct SSSR count 205: ok 4293 # ring membership passed 205: ok 4294 # correct SSSR count 205: ok 4295 # ring membership passed 205: ok 4296 # correct SSSR count 205: ok 4297 # ring membership passed 205: ok 4298 # correct SSSR count 205: ok 4299 # ring membership passed 205: ok 4300 # correct SSSR count 205: ok 4301 # ring membership passed 205: ok 4302 # correct ring bond data 205: ok 4303 # correct ring bond data 205: ok 4304 # correct ring bond data 205: ok 4305 # correct ring bond data 205: ok 4306 # correct ring bond data 205: ok 4307 # correct ring bond data 205: ok 4308 # correct ring bond data 205: ok 4309 # correct ring bond data 205: ok 4310 # correct ring bond data 205: ok 4311 # correct ring bond data 205: ok 4312 # correct ring bond data 205: ok 4313 # correct ring bond data 205: ok 4314 # correct ring bond data 205: ok 4315 # correct ring bond data 205: ok 4316 # correct ring bond data 205: ok 4317 # correct ring bond data 205: ok 4318 # correct ring bond data 205: ok 4319 # correct ring bond data 205: ok 4320 # correct ring bond data 205: ok 4321 # SSSR size matches reference 205: ok 4322 # correct SSSR count 205: ok 4323 # ring membership passed 205: ok 4324 # correct SSSR count 205: ok 4325 # ring membership passed 205: ok 4326 # correct SSSR count 205: ok 4327 # ring membership passed 205: ok 4328 # correct SSSR count 205: ok 4329 # ring membership passed 205: ok 4330 # correct SSSR count 205: ok 4331 # ring membership passed 205: ok 4332 # correct SSSR count 205: ok 4333 # ring membership passed 205: ok 4334 # correct SSSR count 205: ok 4335 # ring membership passed 205: ok 4336 # correct SSSR count 205: ok 4337 # ring membership passed 205: ok 4338 # correct SSSR count 205: ok 4339 # ring membership passed 205: ok 4340 # correct SSSR count 205: ok 4341 # ring membership passed 205: ok 4342 # correct SSSR count 205: ok 4343 # ring membership passed 205: ok 4344 # correct SSSR count 205: ok 4345 # ring membership passed 205: ok 4346 # correct SSSR count 205: ok 4347 # ring membership passed 205: ok 4348 # correct SSSR count 205: ok 4349 # ring membership passed 205: ok 4350 # correct SSSR count 205: ok 4351 # ring membership passed 205: ok 4352 # correct SSSR count 205: ok 4353 # ring membership passed 205: ok 4354 # correct SSSR count 205: ok 4355 # ring membership passed 205: ok 4356 # correct SSSR count 205: ok 4357 # ring membership passed 205: ok 4358 # correct ring bond data 205: ok 4359 # correct ring bond data 205: ok 4360 # correct ring bond data 205: ok 4361 # correct ring bond data 205: ok 4362 # correct ring bond data 205: ok 4363 # correct ring bond data 205: ok 4364 # correct ring bond data 205: ok 4365 # correct ring bond data 205: ok 4366 # correct ring bond data 205: ok 4367 # correct ring bond data 205: ok 4368 # correct ring bond data 205: ok 4369 # correct ring bond data 205: ok 4370 # correct ring bond data 205: ok 4371 # correct ring bond data 205: ok 4372 # correct ring bond data 205: ok 4373 # correct ring bond data 205: ok 4374 # correct ring bond data 205: ok 4375 # correct ring bond data 205: ok 4376 # correct ring bond data 205: ok 4377 # correct ring bond data 205: ok 4378 # SSSR size matches reference 205: ok 4379 # correct SSSR count 205: ok 4380 # ring membership passed 205: ok 4381 # correct SSSR count 205: ok 4382 # ring membership passed 205: ok 4383 # correct SSSR count 205: ok 4384 # ring membership passed 205: ok 4385 # correct SSSR count 205: ok 4386 # ring membership passed 205: ok 4387 # correct SSSR count 205: ok 4388 # ring membership passed 205: ok 4389 # correct SSSR count 205: ok 4390 # ring membership passed 205: ok 4391 # correct SSSR count 205: ok 4392 # ring membership passed 205: ok 4393 # correct SSSR count 205: ok 4394 # ring membership passed 205: ok 4395 # correct SSSR count 205: ok 4396 # ring membership passed 205: ok 4397 # correct SSSR count 205: ok 4398 # ring membership passed 205: ok 4399 # correct SSSR count 205: ok 4400 # ring membership passed 205: ok 4401 # correct SSSR count 205: ok 4402 # ring membership passed 205: ok 4403 # correct SSSR count 205: ok 4404 # ring membership passed 205: ok 4405 # correct SSSR count 205: ok 4406 # ring membership passed 205: ok 4407 # correct SSSR count 205: ok 4408 # ring membership passed 205: ok 4409 # correct SSSR count 205: ok 4410 # ring membership passed 205: ok 4411 # correct SSSR count 205: ok 4412 # ring membership passed 205: ok 4413 # correct SSSR count 205: ok 4414 # ring membership passed 205: ok 4415 # correct SSSR count 205: ok 4416 # ring membership passed 205: ok 4417 # correct ring bond data 205: ok 4418 # correct ring bond data 205: ok 4419 # correct ring bond data 205: ok 4420 # correct ring bond data 205: ok 4421 # correct ring bond data 205: ok 4422 # correct ring bond data 205: ok 4423 # correct ring bond data 205: ok 4424 # correct ring bond data 205: ok 4425 # correct ring bond data 205: ok 4426 # correct ring bond data 205: ok 4427 # correct ring bond data 205: ok 4428 # correct ring bond data 205: ok 4429 # correct ring bond data 205: ok 4430 # correct ring bond data 205: ok 4431 # correct ring bond data 205: ok 4432 # correct ring bond data 205: ok 4433 # correct ring bond data 205: ok 4434 # correct ring bond data 205: ok 4435 # correct ring bond data 205: ok 4436 # correct ring bond data 205: ok 4437 # SSSR size matches reference 205: ok 4438 # correct SSSR count 205: ok 4439 # ring membership passed 205: ok 4440 # correct SSSR count 205: ok 4441 # ring membership passed 205: ok 4442 # correct SSSR count 205: ok 4443 # ring membership passed 205: ok 4444 # correct SSSR count 205: ok 4445 # ring membership passed 205: ok 4446 # correct SSSR count 205: ok 4447 # ring membership passed 205: ok 4448 # correct SSSR count 205: ok 4449 # ring membership passed 205: ok 4450 # correct SSSR count 205: ok 4451 # ring membership passed 205: ok 4452 # correct SSSR count 205: ok 4453 # ring membership passed 205: ok 4454 # correct SSSR count 205: ok 4455 # ring membership passed 205: ok 4456 # correct SSSR count 205: ok 4457 # ring membership passed 205: ok 4458 # correct SSSR count 205: ok 4459 # ring membership passed 205: ok 4460 # correct SSSR count 205: ok 4461 # ring membership passed 205: ok 4462 # correct SSSR count 205: ok 4463 # ring membership passed 205: ok 4464 # correct SSSR count 205: ok 4465 # ring membership passed 205: ok 4466 # correct SSSR count 205: ok 4467 # ring membership passed 205: ok 4468 # correct SSSR count 205: ok 4469 # ring membership passed 205: ok 4470 # correct SSSR count 205: ok 4471 # ring membership passed 205: ok 4472 # correct SSSR count 205: ok 4473 # ring membership passed 205: ok 4474 # correct SSSR count 205: ok 4475 # ring membership passed 205: ok 4476 # correct ring bond data 205: ok 4477 # correct ring bond data 205: ok 4478 # correct ring bond data 205: ok 4479 # correct ring bond data 205: ok 4480 # correct ring bond data 205: ok 4481 # correct ring bond data 205: ok 4482 # correct ring bond data 205: ok 4483 # correct ring bond data 205: ok 4484 # correct ring bond data 205: ok 4485 # correct ring bond data 205: ok 4486 # correct ring bond data 205: ok 4487 # correct ring bond data 205: ok 4488 # correct ring bond data 205: ok 4489 # correct ring bond data 205: ok 4490 # correct ring bond data 205: ok 4491 # correct ring bond data 205: ok 4492 # correct ring bond data 205: ok 4493 # correct ring bond data 205: ok 4494 # correct ring bond data 205: ok 4495 # correct ring bond data 205: ok 4496 # correct ring bond data 205: ok 4497 # SSSR size matches reference 205: ok 4498 # correct SSSR count 205: ok 4499 # ring membership passed 205: ok 4500 # correct SSSR count 205: ok 4501 # ring membership passed 205: ok 4502 # correct SSSR count 205: ok 4503 # ring membership passed 205: ok 4504 # correct SSSR count 205: ok 4505 # ring membership passed 205: ok 4506 # correct SSSR count 205: ok 4507 # ring membership passed 205: ok 4508 # correct SSSR count 205: ok 4509 # ring membership passed 205: ok 4510 # correct SSSR count 205: ok 4511 # ring membership passed 205: ok 4512 # correct SSSR count 205: ok 4513 # ring membership passed 205: ok 4514 # correct SSSR count 205: ok 4515 # ring membership passed 205: ok 4516 # correct SSSR count 205: ok 4517 # ring membership passed 205: ok 4518 # correct SSSR count 205: ok 4519 # ring membership passed 205: ok 4520 # correct SSSR count 205: ok 4521 # ring membership passed 205: ok 4522 # correct SSSR count 205: ok 4523 # ring membership passed 205: ok 4524 # correct SSSR count 205: ok 4525 # ring membership passed 205: ok 4526 # correct SSSR count 205: ok 4527 # ring membership passed 205: ok 4528 # correct SSSR count 205: ok 4529 # ring membership passed 205: ok 4530 # correct SSSR count 205: ok 4531 # ring membership passed 205: ok 4532 # correct SSSR count 205: ok 4533 # ring membership passed 205: ok 4534 # correct SSSR count 205: ok 4535 # ring membership passed 205: ok 4536 # correct SSSR count 205: ok 4537 # ring membership passed 205: ok 4538 # correct ring bond data 205: ok 4539 # correct ring bond data 205: ok 4540 # correct ring bond data 205: ok 4541 # correct ring bond data 205: ok 4542 # correct ring bond data 205: ok 4543 # correct ring bond data 205: ok 4544 # correct ring bond data 205: ok 4545 # correct ring bond data 205: ok 4546 # correct ring bond data 205: ok 4547 # correct ring bond data 205: ok 4548 # correct ring bond data 205: ok 4549 # correct ring bond data 205: ok 4550 # correct ring bond data 205: ok 4551 # correct ring bond data 205: ok 4552 # correct ring bond data 205: ok 4553 # correct ring bond data 205: ok 4554 # correct ring bond data 205: ok 4555 # correct ring bond data 205: ok 4556 # correct ring bond data 205: ok 4557 # correct ring bond data 205: ok 4558 # correct ring bond data 205: ok 4559 # SSSR size matches reference 205: ok 4560 # correct SSSR count 205: ok 4561 # ring membership passed 205: ok 4562 # correct SSSR count 205: ok 4563 # ring membership passed 205: ok 4564 # correct SSSR count 205: ok 4565 # ring membership passed 205: ok 4566 # correct SSSR count 205: ok 4567 # ring membership passed 205: ok 4568 # correct SSSR count 205: ok 4569 # ring membership passed 205: ok 4570 # correct SSSR count 205: ok 4571 # ring membership passed 205: ok 4572 # correct SSSR count 205: ok 4573 # ring membership passed 205: ok 4574 # correct SSSR count 205: ok 4575 # ring membership passed 205: ok 4576 # correct SSSR count 205: ok 4577 # ring membership passed 205: ok 4578 # correct SSSR count 205: ok 4579 # ring membership passed 205: ok 4580 # correct SSSR count 205: ok 4581 # ring membership passed 205: ok 4582 # correct SSSR count 205: ok 4583 # ring membership passed 205: ok 4584 # correct SSSR count 205: ok 4585 # ring membership passed 205: ok 4586 # correct SSSR count 205: ok 4587 # ring membership passed 205: ok 4588 # correct SSSR count 205: ok 4589 # ring membership passed 205: ok 4590 # correct SSSR count 205: ok 4591 # ring membership passed 205: ok 4592 # correct SSSR count 205: ok 4593 # ring membership passed 205: ok 4594 # correct SSSR count 205: ok 4595 # ring membership passed 205: ok 4596 # correct SSSR count 205: ok 4597 # ring membership passed 205: ok 4598 # correct SSSR count 205: ok 4599 # ring membership passed 205: ok 4600 # correct ring bond data 205: ok 4601 # correct ring bond data 205: ok 4602 # correct ring bond data 205: ok 4603 # correct ring bond data 205: ok 4604 # correct ring bond data 205: ok 4605 # correct ring bond data 205: ok 4606 # correct ring bond data 205: ok 4607 # correct ring bond data 205: ok 4608 # correct ring bond data 205: ok 4609 # correct ring bond data 205: ok 4610 # correct ring bond data 205: ok 4611 # correct ring bond data 205: ok 4612 # correct ring bond data 205: ok 4613 # correct ring bond data 205: ok 4614 # correct ring bond data 205: ok 4615 # correct ring bond data 205: ok 4616 # correct ring bond data 205: ok 4617 # correct ring bond data 205: ok 4618 # correct ring bond data 205: ok 4619 # correct ring bond data 205: ok 4620 # correct ring bond data 205: ok 4621 # SSSR size matches reference 205: ok 4622 # correct SSSR count 205: ok 4623 # ring membership passed 205: ok 4624 # correct SSSR count 205: ok 4625 # ring membership passed 205: ok 4626 # correct SSSR count 205: ok 4627 # ring membership passed 205: ok 4628 # correct SSSR count 205: ok 4629 # ring membership passed 205: ok 4630 # correct SSSR count 205: ok 4631 # ring membership passed 205: ok 4632 # correct SSSR count 205: ok 4633 # ring membership passed 205: ok 4634 # correct SSSR count 205: ok 4635 # ring membership passed 205: ok 4636 # correct SSSR count 205: ok 4637 # ring membership passed 205: ok 4638 # correct SSSR count 205: ok 4639 # ring membership passed 205: ok 4640 # correct SSSR count 205: ok 4641 # ring membership passed 205: ok 4642 # correct SSSR count 205: ok 4643 # ring membership passed 205: ok 4644 # correct SSSR count 205: ok 4645 # ring membership passed 205: ok 4646 # correct SSSR count 205: ok 4647 # ring membership passed 205: ok 4648 # correct SSSR count 205: ok 4649 # ring membership passed 205: ok 4650 # correct SSSR count 205: ok 4651 # ring membership passed 205: ok 4652 # correct SSSR count 205: ok 4653 # ring membership passed 205: ok 4654 # correct SSSR count 205: ok 4655 # ring membership passed 205: ok 4656 # correct SSSR count 205: ok 4657 # ring membership passed 205: ok 4658 # correct SSSR count 205: ok 4659 # ring membership passed 205: ok 4660 # correct SSSR count 205: ok 4661 # ring membership passed 205: ok 4662 # correct ring bond data 205: ok 4663 # correct ring bond data 205: ok 4664 # correct ring bond data 205: ok 4665 # correct ring bond data 205: ok 4666 # correct ring bond data 205: ok 4667 # correct ring bond data 205: ok 4668 # correct ring bond data 205: ok 4669 # correct ring bond data 205: ok 4670 # correct ring bond data 205: ok 4671 # correct ring bond data 205: ok 4672 # correct ring bond data 205: ok 4673 # correct ring bond data 205: ok 4674 # correct ring bond data 205: ok 4675 # correct ring bond data 205: ok 4676 # correct ring bond data 205: ok 4677 # SSSR size matches reference 205: ok 4678 # correct SSSR count 205: ok 4679 # ring membership passed 205: ok 4680 # correct SSSR count 205: ok 4681 # ring membership passed 205: ok 4682 # correct SSSR count 205: ok 4683 # ring membership passed 205: ok 4684 # correct SSSR count 205: ok 4685 # ring membership passed 205: ok 4686 # correct SSSR count 205: ok 4687 # ring membership passed 205: ok 4688 # correct SSSR count 205: ok 4689 # ring membership passed 205: ok 4690 # correct SSSR count 205: ok 4691 # ring membership passed 205: ok 4692 # correct SSSR count 205: ok 4693 # ring membership passed 205: ok 4694 # correct SSSR count 205: ok 4695 # ring membership passed 205: ok 4696 # correct SSSR count 205: ok 4697 # ring membership passed 205: ok 4698 # correct SSSR count 205: ok 4699 # ring membership passed 205: ok 4700 # correct SSSR count 205: ok 4701 # ring membership passed 205: ok 4702 # correct SSSR count 205: ok 4703 # ring membership passed 205: ok 4704 # correct SSSR count 205: ok 4705 # ring membership passed 205: ok 4706 # correct ring bond data 205: ok 4707 # correct ring bond data 205: ok 4708 # correct ring bond data 205: ok 4709 # correct ring bond data 205: ok 4710 # correct ring bond data 205: ok 4711 # correct ring bond data 205: ok 4712 # correct ring bond data 205: ok 4713 # correct ring bond data 205: ok 4714 # correct ring bond data 205: ok 4715 # correct ring bond data 205: ok 4716 # correct ring bond data 205: ok 4717 # correct ring bond data 205: ok 4718 # correct ring bond data 205: ok 4719 # correct ring bond data 205: ok 4720 # correct ring bond data 205: ok 4721 # correct ring bond data 205: ok 4722 # correct ring bond data 205: ok 4723 # correct ring bond data 205: ok 4724 # SSSR size matches reference 205: ok 4725 # correct SSSR count 205: ok 4726 # ring membership passed 205: ok 4727 # correct SSSR count 205: ok 4728 # ring membership passed 205: ok 4729 # correct SSSR count 205: ok 4730 # ring membership passed 205: ok 4731 # correct SSSR count 205: ok 4732 # ring membership passed 205: ok 4733 # correct SSSR count 205: ok 4734 # ring membership passed 205: ok 4735 # correct SSSR count 205: ok 4736 # ring membership passed 205: ok 4737 # correct SSSR count 205: ok 4738 # ring membership passed 205: ok 4739 # correct SSSR count 205: ok 4740 # ring membership passed 205: ok 4741 # correct SSSR count 205: ok 4742 # ring membership passed 205: ok 4743 # correct SSSR count 205: ok 4744 # ring membership passed 205: ok 4745 # correct SSSR count 205: ok 4746 # ring membership passed 205: ok 4747 # correct SSSR count 205: ok 4748 # ring membership passed 205: ok 4749 # correct SSSR count 205: ok 4750 # ring membership passed 205: ok 4751 # correct SSSR count 205: ok 4752 # ring membership passed 205: ok 4753 # correct SSSR count 205: ok 4754 # ring membership passed 205: ok 4755 # correct SSSR count 205: ok 4756 # ring membership passed 205: ok 4757 # correct SSSR count 205: ok 4758 # ring membership passed 205: ok 4759 # correct ring bond data 205: ok 4760 # correct ring bond data 205: ok 4761 # correct ring bond data 205: ok 4762 # correct ring bond data 205: ok 4763 # correct ring bond data 205: ok 4764 # correct ring bond data 205: ok 4765 # correct ring bond data 205: ok 4766 # correct ring bond data 205: ok 4767 # correct ring bond data 205: ok 4768 # correct ring bond data 205: ok 4769 # correct ring bond data 205: ok 4770 # correct ring bond data 205: ok 4771 # correct ring bond data 205: ok 4772 # correct ring bond data 205: ok 4773 # correct ring bond data 205: ok 4774 # correct ring bond data 205: ok 4775 # correct ring bond data 205: ok 4776 # correct ring bond data 205: ok 4777 # SSSR size matches reference 205: ok 4778 # correct SSSR count 205: ok 4779 # ring membership passed 205: ok 4780 # correct SSSR count 205: ok 4781 # ring membership passed 205: ok 4782 # correct SSSR count 205: ok 4783 # ring membership passed 205: ok 4784 # correct SSSR count 205: ok 4785 # ring membership passed 205: ok 4786 # correct SSSR count 205: ok 4787 # ring membership passed 205: ok 4788 # correct SSSR count 205: ok 4789 # ring membership passed 205: ok 4790 # correct SSSR count 205: ok 4791 # ring membership passed 205: ok 4792 # correct SSSR count 205: ok 4793 # ring membership passed 205: ok 4794 # correct SSSR count 205: ok 4795 # ring membership passed 205: ok 4796 # correct SSSR count 205: ok 4797 # ring membership passed 205: ok 4798 # correct SSSR count 205: ok 4799 # ring membership passed 205: ok 4800 # correct SSSR count 205: ok 4801 # ring membership passed 205: ok 4802 # correct SSSR count 205: ok 4803 # ring membership passed 205: ok 4804 # correct SSSR count 205: ok 4805 # ring membership passed 205: ok 4806 # correct SSSR count 205: ok 4807 # ring membership passed 205: ok 4808 # correct SSSR count 205: ok 4809 # ring membership passed 205: ok 4810 # correct SSSR count 205: ok 4811 # ring membership passed 205: ok 4812 # correct ring bond data 205: ok 4813 # correct ring bond data 205: ok 4814 # correct ring bond data 205: ok 4815 # correct ring bond data 205: ok 4816 # correct ring bond data 205: ok 4817 # correct ring bond data 205: ok 4818 # correct ring bond data 205: ok 4819 # correct ring bond data 205: ok 4820 # correct ring bond data 205: ok 4821 # correct ring bond data 205: ok 4822 # correct ring bond data 205: ok 4823 # correct ring bond data 205: ok 4824 # correct ring bond data 205: ok 4825 # correct ring bond data 205: ok 4826 # correct ring bond data 205: ok 4827 # correct ring bond data 205: ok 4828 # correct ring bond data 205: ok 4829 # correct ring bond data 205: ok 4830 # correct ring bond data 205: ok 4831 # correct ring bond data 205: ok 4832 # SSSR size matches reference 205: ok 4833 # correct SSSR count 205: ok 4834 # ring membership passed 205: ok 4835 # correct SSSR count 205: ok 4836 # ring membership passed 205: ok 4837 # correct SSSR count 205: ok 4838 # ring membership passed 205: ok 4839 # correct SSSR count 205: ok 4840 # ring membership passed 205: ok 4841 # correct SSSR count 205: ok 4842 # ring membership passed 205: ok 4843 # correct SSSR count 205: ok 4844 # ring membership passed 205: ok 4845 # correct SSSR count 205: ok 4846 # ring membership passed 205: ok 4847 # correct SSSR count 205: ok 4848 # ring membership passed 205: ok 4849 # correct SSSR count 205: ok 4850 # ring membership passed 205: ok 4851 # correct SSSR count 205: ok 4852 # ring membership passed 205: ok 4853 # correct SSSR count 205: ok 4854 # ring membership passed 205: ok 4855 # correct SSSR count 205: ok 4856 # ring membership passed 205: ok 4857 # correct SSSR count 205: ok 4858 # ring membership passed 205: ok 4859 # correct SSSR count 205: ok 4860 # ring membership passed 205: ok 4861 # correct SSSR count 205: ok 4862 # ring membership passed 205: ok 4863 # correct SSSR count 205: ok 4864 # ring membership passed 205: ok 4865 # correct SSSR count 205: ok 4866 # ring membership passed 205: ok 4867 # correct SSSR count 205: ok 4868 # ring membership passed 205: ok 4869 # correct SSSR count 205: ok 4870 # ring membership passed 205: ok 4871 # correct ring bond data 205: ok 4872 # correct ring bond data 205: ok 4873 # correct ring bond data 205: ok 4874 # correct ring bond data 205: ok 4875 # correct ring bond data 205: ok 4876 # correct ring bond data 205: ok 4877 # correct ring bond data 205: ok 4878 # correct ring bond data 205: ok 4879 # correct ring bond data 205: ok 4880 # correct ring bond data 205: ok 4881 # correct ring bond data 205: ok 4882 # correct ring bond data 205: ok 4883 # correct ring bond data 205: ok 4884 # correct ring bond data 205: ok 4885 # correct ring bond data 205: ok 4886 # correct ring bond data 205: ok 4887 # correct ring bond data 205: ok 4888 # correct ring bond data 205: ok 4889 # correct ring bond data 205: ok 4890 # correct ring bond data 205: ok 4891 # correct ring bond data 205: ok 4892 # SSSR size matches reference 205: ok 4893 # correct SSSR count 205: ok 4894 # ring membership passed 205: ok 4895 # correct SSSR count 205: ok 4896 # ring membership passed 205: ok 4897 # correct SSSR count 205: ok 4898 # ring membership passed 205: ok 4899 # correct SSSR count 205: ok 4900 # ring membership passed 205: ok 4901 # correct SSSR count 205: ok 4902 # ring membership passed 205: ok 4903 # correct SSSR count 205: ok 4904 # ring membership passed 205: ok 4905 # correct SSSR count 205: ok 4906 # ring membership passed 205: ok 4907 # correct SSSR count 205: ok 4908 # ring membership passed 205: ok 4909 # correct SSSR count 205: ok 4910 # ring membership passed 205: ok 4911 # correct SSSR count 205: ok 4912 # ring membership passed 205: ok 4913 # correct SSSR count 205: ok 4914 # ring membership passed 205: ok 4915 # correct SSSR count 205: ok 4916 # ring membership passed 205: ok 4917 # correct SSSR count 205: ok 4918 # ring membership passed 205: ok 4919 # correct SSSR count 205: ok 4920 # ring membership passed 205: ok 4921 # correct SSSR count 205: ok 4922 # ring membership passed 205: ok 4923 # correct SSSR count 205: ok 4924 # ring membership passed 205: ok 4925 # correct SSSR count 205: ok 4926 # ring membership passed 205: ok 4927 # correct SSSR count 205: ok 4928 # ring membership passed 205: ok 4929 # correct SSSR count 205: ok 4930 # ring membership passed 205: ok 4931 # correct SSSR count 205: ok 4932 # ring membership passed 205: ok 4933 # correct ring bond data 205: ok 4934 # correct ring bond data 205: ok 4935 # correct ring bond data 205: ok 4936 # correct ring bond data 205: ok 4937 # correct ring bond data 205: ok 4938 # correct ring bond data 205: ok 4939 # correct ring bond data 205: ok 4940 # correct ring bond data 205: ok 4941 # correct ring bond data 205: ok 4942 # correct ring bond data 205: ok 4943 # correct ring bond data 205: ok 4944 # correct ring bond data 205: ok 4945 # correct ring bond data 205: ok 4946 # correct ring bond data 205: ok 4947 # correct ring bond data 205: ok 4948 # correct ring bond data 205: ok 4949 # correct ring bond data 205: ok 4950 # correct ring bond data 205: ok 4951 # correct ring bond data 205: ok 4952 # SSSR size matches reference 205: ok 4953 # correct SSSR count 205: ok 4954 # ring membership passed 205: ok 4955 # correct SSSR count 205: ok 4956 # ring membership passed 205: ok 4957 # correct SSSR count 205: ok 4958 # ring membership passed 205: ok 4959 # correct SSSR count 205: ok 4960 # ring membership passed 205: ok 4961 # correct SSSR count 205: ok 4962 # ring membership passed 205: ok 4963 # correct SSSR count 205: ok 4964 # ring membership passed 205: ok 4965 # correct SSSR count 205: ok 4966 # ring membership passed 205: ok 4967 # correct SSSR count 205: ok 4968 # ring membership passed 205: ok 4969 # correct SSSR count 205: ok 4970 # ring membership passed 205: ok 4971 # correct SSSR count 205: ok 4972 # ring membership passed 205: ok 4973 # correct SSSR count 205: ok 4974 # ring membership passed 205: ok 4975 # correct SSSR count 205: ok 4976 # ring membership passed 205: ok 4977 # correct SSSR count 205: ok 4978 # ring membership passed 205: ok 4979 # correct SSSR count 205: ok 4980 # ring membership passed 205: ok 4981 # correct SSSR count 205: ok 4982 # ring membership passed 205: ok 4983 # correct SSSR count 205: ok 4984 # ring membership passed 205: ok 4985 # correct SSSR count 205: ok 4986 # ring membership passed 205: ok 4987 # correct SSSR count 205: ok 4988 # ring membership passed 205: ok 4989 # correct ring bond data 205: ok 4990 # correct ring bond data 205: ok 4991 # correct ring bond data 205: ok 4992 # correct ring bond data 205: ok 4993 # correct ring bond data 205: ok 4994 # correct ring bond data 205: ok 4995 # correct ring bond data 205: ok 4996 # correct ring bond data 205: ok 4997 # correct ring bond data 205: ok 4998 # correct ring bond data 205: ok 4999 # correct ring bond data 205: ok 5000 # correct ring bond data 205: ok 5001 # correct ring bond data 205: ok 5002 # correct ring bond data 205: ok 5003 # correct ring bond data 205: ok 5004 # correct ring bond data 205: ok 5005 # correct ring bond data 205: ok 5006 # correct ring bond data 205: ok 5007 # correct ring bond data 205: ok 5008 # SSSR size matches reference 205: ok 5009 # correct SSSR count 205: ok 5010 # ring membership passed 205: ok 5011 # correct SSSR count 205: ok 5012 # ring membership passed 205: ok 5013 # correct SSSR count 205: ok 5014 # ring membership passed 205: ok 5015 # correct SSSR count 205: ok 5016 # ring membership passed 205: ok 5017 # correct SSSR count 205: ok 5018 # ring membership passed 205: ok 5019 # correct SSSR count 205: ok 5020 # ring membership passed 205: ok 5021 # correct SSSR count 205: ok 5022 # ring membership passed 205: ok 5023 # correct SSSR count 205: ok 5024 # ring membership passed 205: ok 5025 # correct SSSR count 205: ok 5026 # ring membership passed 205: ok 5027 # correct SSSR count 205: ok 5028 # ring membership passed 205: ok 5029 # correct SSSR count 205: ok 5030 # ring membership passed 205: ok 5031 # correct SSSR count 205: ok 5032 # ring membership passed 205: ok 5033 # correct SSSR count 205: ok 5034 # ring membership passed 205: ok 5035 # correct SSSR count 205: ok 5036 # ring membership passed 205: ok 5037 # correct SSSR count 205: ok 5038 # ring membership passed 205: ok 5039 # correct SSSR count 205: ok 5040 # ring membership passed 205: ok 5041 # correct SSSR count 205: ok 5042 # ring membership passed 205: ok 5043 # correct SSSR count 205: ok 5044 # ring membership passed 205: ok 5045 # correct ring bond data 205: ok 5046 # correct ring bond data 205: ok 5047 # correct ring bond data 205: ok 5048 # correct ring bond data 205: ok 5049 # correct ring bond data 205: ok 5050 # correct ring bond data 205: ok 5051 # correct ring bond data 205: ok 5052 # correct ring bond data 205: ok 5053 # correct ring bond data 205: ok 5054 # correct ring bond data 205: ok 5055 # correct ring bond data 205: ok 5056 # correct ring bond data 205: ok 5057 # correct ring bond data 205: ok 5058 # correct ring bond data 205: ok 5059 # correct ring bond data 205: ok 5060 # correct ring bond data 205: ok 5061 # correct ring bond data 205: ok 5062 # correct ring bond data 205: ok 5063 # correct ring bond data 205: ok 5064 # correct ring bond data 205: ok 5065 # SSSR size matches reference 205: ok 5066 # correct SSSR count 205: ok 5067 # ring membership passed 205: ok 5068 # correct SSSR count 205: ok 5069 # ring membership passed 205: ok 5070 # correct SSSR count 205: ok 5071 # ring membership passed 205: ok 5072 # correct SSSR count 205: ok 5073 # ring membership passed 205: ok 5074 # correct SSSR count 205: ok 5075 # ring membership passed 205: ok 5076 # correct SSSR count 205: ok 5077 # ring membership passed 205: ok 5078 # correct SSSR count 205: ok 5079 # ring membership passed 205: ok 5080 # correct SSSR count 205: ok 5081 # ring membership passed 205: ok 5082 # correct SSSR count 205: ok 5083 # ring membership passed 205: ok 5084 # correct SSSR count 205: ok 5085 # ring membership passed 205: ok 5086 # correct SSSR count 205: ok 5087 # ring membership passed 205: ok 5088 # correct SSSR count 205: ok 5089 # ring membership passed 205: ok 5090 # correct SSSR count 205: ok 5091 # ring membership passed 205: ok 5092 # correct SSSR count 205: ok 5093 # ring membership passed 205: ok 5094 # correct SSSR count 205: ok 5095 # ring membership passed 205: ok 5096 # correct SSSR count 205: ok 5097 # ring membership passed 205: ok 5098 # correct SSSR count 205: ok 5099 # ring membership passed 205: ok 5100 # correct SSSR count 205: ok 5101 # ring membership passed 205: ok 5102 # correct SSSR count 205: ok 5103 # ring membership passed 205: ok 5104 # correct ring bond data 205: ok 5105 # correct ring bond data 205: ok 5106 # correct ring bond data 205: ok 5107 # correct ring bond data 205: ok 5108 # correct ring bond data 205: ok 5109 # correct ring bond data 205: ok 5110 # correct ring bond data 205: ok 5111 # correct ring bond data 205: ok 5112 # correct ring bond data 205: ok 5113 # correct ring bond data 205: ok 5114 # correct ring bond data 205: ok 5115 # correct ring bond data 205: ok 5116 # correct ring bond data 205: ok 5117 # correct ring bond data 205: ok 5118 # correct ring bond data 205: ok 5119 # correct ring bond data 205: ok 5120 # correct ring bond data 205: ok 5121 # correct ring bond data 205: ok 5122 # correct ring bond data 205: ok 5123 # SSSR size matches reference 205: ok 5124 # correct SSSR count 205: ok 5125 # ring membership passed 205: ok 5126 # correct SSSR count 205: ok 5127 # ring membership passed 205: ok 5128 # correct SSSR count 205: ok 5129 # ring membership passed 205: ok 5130 # correct SSSR count 205: ok 5131 # ring membership passed 205: ok 5132 # correct SSSR count 205: ok 5133 # ring membership passed 205: ok 5134 # correct SSSR count 205: ok 5135 # ring membership passed 205: ok 5136 # correct SSSR count 205: ok 5137 # ring membership passed 205: ok 5138 # correct SSSR count 205: ok 5139 # ring membership passed 205: ok 5140 # correct SSSR count 205: ok 5141 # ring membership passed 205: ok 5142 # correct SSSR count 205: ok 5143 # ring membership passed 205: ok 5144 # correct SSSR count 205: ok 5145 # ring membership passed 205: ok 5146 # correct SSSR count 205: ok 5147 # ring membership passed 205: ok 5148 # correct SSSR count 205: ok 5149 # ring membership passed 205: ok 5150 # correct SSSR count 205: ok 5151 # ring membership passed 205: ok 5152 # correct SSSR count 205: ok 5153 # ring membership passed 205: ok 5154 # correct SSSR count 205: ok 5155 # ring membership passed 205: ok 5156 # correct SSSR count 205: ok 5157 # ring membership passed 205: ok 5158 # correct SSSR count 205: ok 5159 # ring membership passed 205: ok 5160 # correct ring bond data 205: ok 5161 # correct ring bond data 205: ok 5162 # correct ring bond data 205: ok 5163 # correct ring bond data 205: ok 5164 # correct ring bond data 205: ok 5165 # correct ring bond data 205: ok 5166 # correct ring bond data 205: ok 5167 # correct ring bond data 205: ok 5168 # correct ring bond data 205: ok 5169 # correct ring bond data 205: ok 5170 # correct ring bond data 205: ok 5171 # correct ring bond data 205: ok 5172 # correct ring bond data 205: ok 5173 # correct ring bond data 205: ok 5174 # correct ring bond data 205: ok 5175 # correct ring bond data 205: ok 5176 # correct ring bond data 205: ok 5177 # correct ring bond data 205: ok 5178 # correct ring bond data 205: ok 5179 # correct ring bond data 205: ok 5180 # correct ring bond data 205: ok 5181 # SSSR size matches reference 205: ok 5182 # correct SSSR count 205: ok 5183 # ring membership passed 205: ok 5184 # correct SSSR count 205: ok 5185 # ring membership passed 205: ok 5186 # correct SSSR count 205: ok 5187 # ring membership passed 205: ok 5188 # correct SSSR count 205: ok 5189 # ring membership passed 205: ok 5190 # correct SSSR count 205: ok 5191 # ring membership passed 205: ok 5192 # correct SSSR count 205: ok 5193 # ring membership passed 205: ok 5194 # correct SSSR count 205: ok 5195 # ring membership passed 205: ok 5196 # correct SSSR count 205: ok 5197 # ring membership passed 205: ok 5198 # correct SSSR count 205: ok 5199 # ring membership passed 205: ok 5200 # correct SSSR count 205: ok 5201 # ring membership passed 205: ok 5202 # correct SSSR count 205: ok 5203 # ring membership passed 205: ok 5204 # correct SSSR count 205: ok 5205 # ring membership passed 205: ok 5206 # correct SSSR count 205: ok 5207 # ring membership passed 205: ok 5208 # correct SSSR count 205: ok 5209 # ring membership passed 205: ok 5210 # correct SSSR count 205: ok 5211 # ring membership passed 205: ok 5212 # correct SSSR count 205: ok 5213 # ring membership passed 205: ok 5214 # correct SSSR count 205: ok 5215 # ring membership passed 205: ok 5216 # correct SSSR count 205: ok 5217 # ring membership passed 205: ok 5218 # correct SSSR count 205: ok 5219 # ring membership passed 205: ok 5220 # correct SSSR count 205: ok 5221 # ring membership passed 205: ok 5222 # correct ring bond data 205: ok 5223 # correct ring bond data 205: ok 5224 # correct ring bond data 205: ok 5225 # correct ring bond data 205: ok 5226 # correct ring bond data 205: ok 5227 # correct ring bond data 205: ok 5228 # correct ring bond data 205: ok 5229 # correct ring bond data 205: ok 5230 # correct ring bond data 205: ok 5231 # correct ring bond data 205: ok 5232 # correct ring bond data 205: ok 5233 # correct ring bond data 205: ok 5234 # SSSR size matches reference 205: ok 5235 # correct SSSR count 205: ok 5236 # ring membership passed 205: ok 5237 # correct SSSR count 205: ok 5238 # ring membership passed 205: ok 5239 # correct SSSR count 205: ok 5240 # ring membership passed 205: ok 5241 # correct SSSR count 205: ok 5242 # ring membership passed 205: ok 5243 # correct SSSR count 205: ok 5244 # ring membership passed 205: ok 5245 # correct SSSR count 205: ok 5246 # ring membership passed 205: ok 5247 # correct SSSR count 205: ok 5248 # ring membership passed 205: ok 5249 # correct SSSR count 205: ok 5250 # ring membership passed 205: ok 5251 # correct SSSR count 205: ok 5252 # ring membership passed 205: ok 5253 # correct SSSR count 205: ok 5254 # ring membership passed 205: ok 5255 # correct SSSR count 205: ok 5256 # ring membership passed 205: ok 5257 # correct SSSR count 205: ok 5258 # ring membership passed 205: ok 5259 # correct ring bond data 205: ok 5260 # correct ring bond data 205: ok 5261 # correct ring bond data 205: ok 5262 # correct ring bond data 205: ok 5263 # correct ring bond data 205: ok 5264 # correct ring bond data 205: ok 5265 # correct ring bond data 205: ok 5266 # correct ring bond data 205: ok 5267 # correct ring bond data 205: ok 5268 # correct ring bond data 205: ok 5269 # correct ring bond data 205: ok 5270 # correct ring bond data 205: ok 5271 # SSSR size matches reference 205: ok 5272 # correct SSSR count 205: ok 5273 # ring membership passed 205: ok 5274 # correct SSSR count 205: ok 5275 # ring membership passed 205: ok 5276 # correct SSSR count 205: ok 5277 # ring membership passed 205: ok 5278 # correct SSSR count 205: ok 5279 # ring membership passed 205: ok 5280 # correct SSSR count 205: ok 5281 # ring membership passed 205: ok 5282 # correct SSSR count 205: ok 5283 # ring membership passed 205: ok 5284 # correct SSSR count 205: ok 5285 # ring membership passed 205: ok 5286 # correct SSSR count 205: ok 5287 # ring membership passed 205: ok 5288 # correct SSSR count 205: ok 5289 # ring membership passed 205: ok 5290 # correct SSSR count 205: ok 5291 # ring membership passed 205: ok 5292 # correct SSSR count 205: ok 5293 # ring membership passed 205: ok 5294 # correct SSSR count 205: ok 5295 # ring membership passed 205: ok 5296 # correct ring bond data 205: ok 5297 # correct ring bond data 205: ok 5298 # correct ring bond data 205: ok 5299 # correct ring bond data 205: ok 5300 # correct ring bond data 205: ok 5301 # correct ring bond data 205: ok 5302 # correct ring bond data 205: ok 5303 # correct ring bond data 205: ok 5304 # correct ring bond data 205: ok 5305 # correct ring bond data 205: ok 5306 # correct ring bond data 205: ok 5307 # correct ring bond data 205: ok 5308 # correct ring bond data 205: ok 5309 # correct ring bond data 205: ok 5310 # correct ring bond data 205: ok 5311 # correct ring bond data 205: ok 5312 # correct ring bond data 205: ok 5313 # correct ring bond data 205: ok 5314 # correct ring bond data 205: ok 5315 # correct ring bond data 205: ok 5316 # correct ring bond data 205: ok 5317 # SSSR size matches reference 205: ok 5318 # correct SSSR count 205: ok 5319 # ring membership passed 205: ok 5320 # correct SSSR count 205: ok 5321 # ring membership passed 205: ok 5322 # correct SSSR count 205: ok 5323 # ring membership passed 205: ok 5324 # correct SSSR count 205: ok 5325 # ring membership passed 205: ok 5326 # correct SSSR count 205: ok 5327 # ring membership passed 205: ok 5328 # correct SSSR count 205: ok 5329 # ring membership passed 205: ok 5330 # correct SSSR count 205: ok 5331 # ring membership passed 205: ok 5332 # correct SSSR count 205: ok 5333 # ring membership passed 205: ok 5334 # correct SSSR count 205: ok 5335 # ring membership passed 205: ok 5336 # correct SSSR count 205: ok 5337 # ring membership passed 205: ok 5338 # correct SSSR count 205: ok 5339 # ring membership passed 205: ok 5340 # correct SSSR count 205: ok 5341 # ring membership passed 205: ok 5342 # correct SSSR count 205: ok 5343 # ring membership passed 205: ok 5344 # correct SSSR count 205: ok 5345 # ring membership passed 205: ok 5346 # correct SSSR count 205: ok 5347 # ring membership passed 205: ok 5348 # correct SSSR count 205: ok 5349 # ring membership passed 205: ok 5350 # correct SSSR count 205: ok 5351 # ring membership passed 205: ok 5352 # correct SSSR count 205: ok 5353 # ring membership passed 205: ok 5354 # correct SSSR count 205: ok 5355 # ring membership passed 205: ok 5356 # correct SSSR count 205: ok 5357 # ring membership passed 205: ok 5358 # correct ring bond data 205: ok 5359 # correct ring bond data 205: ok 5360 # correct ring bond data 205: ok 5361 # correct ring bond data 205: ok 5362 # correct ring bond data 205: ok 5363 # correct ring bond data 205: ok 5364 # correct ring bond data 205: ok 5365 # correct ring bond data 205: ok 5366 # correct ring bond data 205: ok 5367 # correct ring bond data 205: ok 5368 # correct ring bond data 205: ok 5369 # correct ring bond data 205: ok 5370 # correct ring bond data 205: ok 5371 # correct ring bond data 205: ok 5372 # correct ring bond data 205: ok 5373 # correct ring bond data 205: ok 5374 # correct ring bond data 205: ok 5375 # correct ring bond data 205: ok 5376 # correct ring bond data 205: ok 5377 # correct ring bond data 205: ok 5378 # correct ring bond data 205: ok 5379 # SSSR size matches reference 205: ok 5380 # correct SSSR count 205: ok 5381 # ring membership passed 205: ok 5382 # correct SSSR count 205: ok 5383 # ring membership passed 205: ok 5384 # correct SSSR count 205: ok 5385 # ring membership passed 205: ok 5386 # correct SSSR count 205: ok 5387 # ring membership passed 205: ok 5388 # correct SSSR count 205: ok 5389 # ring membership passed 205: ok 5390 # correct SSSR count 205: ok 5391 # ring membership passed 205: ok 5392 # correct SSSR count 205: ok 5393 # ring membership passed 205: ok 5394 # correct SSSR count 205: ok 5395 # ring membership passed 205: ok 5396 # correct SSSR count 205: ok 5397 # ring membership passed 205: ok 5398 # correct SSSR count 205: ok 5399 # ring membership passed 205: ok 5400 # correct SSSR count 205: ok 5401 # ring membership passed 205: ok 5402 # correct SSSR count 205: ok 5403 # ring membership passed 205: ok 5404 # correct SSSR count 205: ok 5405 # ring membership passed 205: ok 5406 # correct SSSR count 205: ok 5407 # ring membership passed 205: ok 5408 # correct SSSR count 205: ok 5409 # ring membership passed 205: ok 5410 # correct SSSR count 205: ok 5411 # ring membership passed 205: ok 5412 # correct SSSR count 205: ok 5413 # ring membership passed 205: ok 5414 # correct SSSR count 205: ok 5415 # ring membership passed 205: ok 5416 # correct SSSR count 205: ok 5417 # ring membership passed 205: ok 5418 # correct SSSR count 205: ok 5419 # ring membership passed 205: ok 5420 # correct ring bond data 205: ok 5421 # correct ring bond data 205: ok 5422 # correct ring bond data 205: ok 5423 # correct ring bond data 205: ok 5424 # correct ring bond data 205: ok 5425 # correct ring bond data 205: ok 5426 # correct ring bond data 205: ok 5427 # correct ring bond data 205: ok 5428 # correct ring bond data 205: ok 5429 # correct ring bond data 205: ok 5430 # correct ring bond data 205: ok 5431 # correct ring bond data 205: ok 5432 # correct ring bond data 205: ok 5433 # correct ring bond data 205: ok 5434 # correct ring bond data 205: ok 5435 # SSSR size matches reference 205: ok 5436 # correct SSSR count 205: ok 5437 # ring membership passed 205: ok 5438 # correct SSSR count 205: ok 5439 # ring membership passed 205: ok 5440 # correct SSSR count 205: ok 5441 # ring membership passed 205: ok 5442 # correct SSSR count 205: ok 5443 # ring membership passed 205: ok 5444 # correct SSSR count 205: ok 5445 # ring membership passed 205: ok 5446 # correct SSSR count 205: ok 5447 # ring membership passed 205: ok 5448 # correct SSSR count 205: ok 5449 # ring membership passed 205: ok 5450 # correct SSSR count 205: ok 5451 # ring membership passed 205: ok 5452 # correct SSSR count 205: ok 5453 # ring membership passed 205: ok 5454 # correct SSSR count 205: ok 5455 # ring membership passed 205: ok 5456 # correct SSSR count 205: ok 5457 # ring membership passed 205: ok 5458 # correct SSSR count 205: ok 5459 # ring membership passed 205: ok 5460 # correct SSSR count 205: ok 5461 # ring membership passed 205: ok 5462 # correct SSSR count 205: ok 5463 # ring membership passed 205: ok 5464 # correct SSSR count 205: ok 5465 # ring membership passed 205: ok 5466 # correct ring bond data 205: ok 5467 # correct ring bond data 205: ok 5468 # correct ring bond data 205: ok 5469 # correct ring bond data 205: ok 5470 # correct ring bond data 205: ok 5471 # correct ring bond data 205: ok 5472 # correct ring bond data 205: ok 5473 # correct ring bond data 205: ok 5474 # correct ring bond data 205: ok 5475 # correct ring bond data 205: ok 5476 # correct ring bond data 205: ok 5477 # correct ring bond data 205: ok 5478 # correct ring bond data 205: ok 5479 # correct ring bond data 205: ok 5480 # correct ring bond data 205: ok 5481 # correct ring bond data 205: ok 5482 # correct ring bond data 205: ok 5483 # correct ring bond data 205: ok 5484 # correct ring bond data 205: ok 5485 # SSSR size matches reference 205: ok 5486 # correct SSSR count 205: ok 5487 # ring membership passed 205: ok 5488 # correct SSSR count 205: ok 5489 # ring membership passed 205: ok 5490 # correct SSSR count 205: ok 5491 # ring membership passed 205: ok 5492 # correct SSSR count 205: ok 5493 # ring membership passed 205: ok 5494 # correct SSSR count 205: ok 5495 # ring membership passed 205: ok 5496 # correct SSSR count 205: ok 5497 # ring membership passed 205: ok 5498 # correct SSSR count 205: ok 5499 # ring membership passed 205: ok 5500 # correct SSSR count 205: ok 5501 # ring membership passed 205: ok 5502 # correct SSSR count 205: ok 5503 # ring membership passed 205: ok 5504 # correct SSSR count 205: ok 5505 # ring membership passed 205: ok 5506 # correct SSSR count 205: ok 5507 # ring membership passed 205: ok 5508 # correct SSSR count 205: ok 5509 # ring membership passed 205: ok 5510 # correct SSSR count 205: ok 5511 # ring membership passed 205: ok 5512 # correct SSSR count 205: ok 5513 # ring membership passed 205: ok 5514 # correct SSSR count 205: ok 5515 # ring membership passed 205: ok 5516 # correct SSSR count 205: ok 5517 # ring membership passed 205: ok 5518 # correct SSSR count 205: ok 5519 # ring membership passed 205: ok 5520 # correct SSSR count 205: ok 5521 # ring membership passed 205: ok 5522 # correct SSSR count 205: ok 5523 # ring membership passed 205: ok 5524 # correct ring bond data 205: ok 5525 # correct ring bond data 205: ok 5526 # correct ring bond data 205: ok 5527 # correct ring bond data 205: ok 5528 # correct ring bond data 205: ok 5529 # correct ring bond data 205: ok 5530 # correct ring bond data 205: ok 5531 # correct ring bond data 205: ok 5532 # correct ring bond data 205: ok 5533 # correct ring bond data 205: ok 5534 # correct ring bond data 205: ok 5535 # correct ring bond data 205: ok 5536 # correct ring bond data 205: ok 5537 # correct ring bond data 205: ok 5538 # correct ring bond data 205: ok 5539 # correct ring bond data 205: ok 5540 # correct ring bond data 205: ok 5541 # correct ring bond data 205: ok 5542 # correct ring bond data 205: ok 5543 # correct ring bond data 205: ok 5544 # SSSR size matches reference 205: ok 5545 # correct SSSR count 205: ok 5546 # ring membership passed 205: ok 5547 # correct SSSR count 205: ok 5548 # ring membership passed 205: ok 5549 # correct SSSR count 205: ok 5550 # ring membership passed 205: ok 5551 # correct SSSR count 205: ok 5552 # ring membership passed 205: ok 5553 # correct SSSR count 205: ok 5554 # ring membership passed 205: ok 5555 # correct SSSR count 205: ok 5556 # ring membership passed 205: ok 5557 # correct SSSR count 205: ok 5558 # ring membership passed 205: ok 5559 # correct SSSR count 205: ok 5560 # ring membership passed 205: ok 5561 # correct SSSR count 205: ok 5562 # ring membership passed 205: ok 5563 # correct SSSR count 205: ok 5564 # ring membership passed 205: ok 5565 # correct SSSR count 205: ok 5566 # ring membership passed 205: ok 5567 # correct SSSR count 205: ok 5568 # ring membership passed 205: ok 5569 # correct SSSR count 205: ok 5570 # ring membership passed 205: ok 5571 # correct SSSR count 205: ok 5572 # ring membership passed 205: ok 5573 # correct SSSR count 205: ok 5574 # ring membership passed 205: ok 5575 # correct SSSR count 205: ok 5576 # ring membership passed 205: ok 5577 # correct SSSR count 205: ok 5578 # ring membership passed 205: ok 5579 # correct SSSR count 205: ok 5580 # ring membership passed 205: ok 5581 # correct SSSR count 205: ok 5582 # ring membership passed 205: ok 5583 # correct SSSR count 205: ok 5584 # ring membership passed 205: ok 5585 # correct ring bond data 205: ok 5586 # correct ring bond data 205: ok 5587 # correct ring bond data 205: ok 5588 # correct ring bond data 205: ok 5589 # correct ring bond data 205: ok 5590 # correct ring bond data 205: ok 5591 # correct ring bond data 205: ok 5592 # correct ring bond data 205: ok 5593 # correct ring bond data 205: ok 5594 # correct ring bond data 205: ok 5595 # correct ring bond data 205: ok 5596 # correct ring bond data 205: ok 5597 # correct ring bond data 205: ok 5598 # correct ring bond data 205: ok 5599 # correct ring bond data 205: ok 5600 # correct ring bond data 205: ok 5601 # correct ring bond data 205: ok 5602 # correct ring bond data 205: ok 5603 # correct ring bond data 205: ok 5604 # correct ring bond data 205: ok 5605 # correct ring bond data 205: ok 5606 # SSSR size matches reference 205: ok 5607 # correct SSSR count 205: ok 5608 # ring membership passed 205: ok 5609 # correct SSSR count 205: ok 5610 # ring membership passed 205: ok 5611 # correct SSSR count 205: ok 5612 # ring membership passed 205: ok 5613 # correct SSSR count 205: ok 5614 # ring membership passed 205: ok 5615 # correct SSSR count 205: ok 5616 # ring membership passed 205: ok 5617 # correct SSSR count 205: ok 5618 # ring membership passed 205: ok 5619 # correct SSSR count 205: ok 5620 # ring membership passed 205: ok 5621 # correct SSSR count 205: ok 5622 # ring membership passed 205: ok 5623 # correct SSSR count 205: ok 5624 # ring membership passed 205: ok 5625 # correct SSSR count 205: ok 5626 # ring membership passed 205: ok 5627 # correct SSSR count 205: ok 5628 # ring membership passed 205: ok 5629 # correct SSSR count 205: ok 5630 # ring membership passed 205: ok 5631 # correct SSSR count 205: ok 5632 # ring membership passed 205: ok 5633 # correct SSSR count 205: ok 5634 # ring membership passed 205: ok 5635 # correct SSSR count 205: ok 5636 # ring membership passed 205: ok 5637 # correct SSSR count 205: ok 5638 # ring membership passed 205: ok 5639 # correct SSSR count 205: ok 5640 # ring membership passed 205: ok 5641 # correct SSSR count 205: ok 5642 # ring membership passed 205: ok 5643 # correct SSSR count 205: ok 5644 # ring membership passed 205: ok 5645 # correct SSSR count 205: ok 5646 # ring membership passed 205: ok 5647 # correct SSSR count 205: ok 5648 # ring membership passed 205: ok 5649 # correct ring bond data 205: ok 5650 # correct ring bond data 205: ok 5651 # correct ring bond data 205: ok 5652 # correct ring bond data 205: ok 5653 # correct ring bond data 205: ok 5654 # correct ring bond data 205: ok 5655 # correct ring bond data 205: ok 5656 # correct ring bond data 205: ok 5657 # correct ring bond data 205: ok 5658 # correct ring bond data 205: ok 5659 # correct ring bond data 205: ok 5660 # correct ring bond data 205: ok 5661 # correct ring bond data 205: ok 5662 # correct ring bond data 205: ok 5663 # correct ring bond data 205: ok 5664 # correct ring bond data 205: ok 5665 # correct ring bond data 205: ok 5666 # correct ring bond data 205: ok 5667 # correct ring bond data 205: ok 5668 # SSSR size matches reference 205: ok 5669 # correct SSSR count 205: ok 5670 # ring membership passed 205: ok 5671 # correct SSSR count 205: ok 5672 # ring membership passed 205: ok 5673 # correct SSSR count 205: ok 5674 # ring membership passed 205: ok 5675 # correct SSSR count 205: ok 5676 # ring membership passed 205: ok 5677 # correct SSSR count 205: ok 5678 # ring membership passed 205: ok 5679 # correct SSSR count 205: ok 5680 # ring membership passed 205: ok 5681 # correct SSSR count 205: ok 5682 # ring membership passed 205: ok 5683 # correct SSSR count 205: ok 5684 # ring membership passed 205: ok 5685 # correct SSSR count 205: ok 5686 # ring membership passed 205: ok 5687 # correct SSSR count 205: ok 5688 # ring membership passed 205: ok 5689 # correct SSSR count 205: ok 5690 # ring membership passed 205: ok 5691 # correct SSSR count 205: ok 5692 # ring membership passed 205: ok 5693 # correct SSSR count 205: ok 5694 # ring membership passed 205: ok 5695 # correct SSSR count 205: ok 5696 # ring membership passed 205: ok 5697 # correct SSSR count 205: ok 5698 # ring membership passed 205: ok 5699 # correct SSSR count 205: ok 5700 # ring membership passed 205: ok 5701 # correct SSSR count 205: ok 5702 # ring membership passed 205: ok 5703 # correct SSSR count 205: ok 5704 # ring membership passed 205: ok 5705 # correct SSSR count 205: ok 5706 # ring membership passed 205: ok 5707 # correct ring bond data 205: ok 5708 # correct ring bond data 205: ok 5709 # correct ring bond data 205: ok 5710 # correct ring bond data 205: ok 5711 # correct ring bond data 205: ok 5712 # correct ring bond data 205: ok 5713 # correct ring bond data 205: ok 5714 # correct ring bond data 205: ok 5715 # correct ring bond data 205: ok 5716 # correct ring bond data 205: ok 5717 # correct ring bond data 205: ok 5718 # correct ring bond data 205: ok 5719 # correct ring bond data 205: ok 5720 # correct ring bond data 205: ok 5721 # correct ring bond data 205: ok 5722 # correct ring bond data 205: ok 5723 # correct ring bond data 205: ok 5724 # correct ring bond data 205: ok 5725 # correct ring bond data 205: ok 5726 # correct ring bond data 205: ok 5727 # correct ring bond data 205: ok 5728 # correct ring bond data 205: ok 5729 # SSSR size matches reference 205: ok 5730 # correct SSSR count 205: ok 5731 # ring membership passed 205: ok 5732 # correct SSSR count 205: ok 5733 # ring membership passed 205: ok 5734 # correct SSSR count 205: ok 5735 # ring membership passed 205: ok 5736 # correct SSSR count 205: ok 5737 # ring membership passed 205: ok 5738 # correct SSSR count 205: ok 5739 # ring membership passed 205: ok 5740 # correct SSSR count 205: ok 5741 # ring membership passed 205: ok 5742 # correct SSSR count 205: ok 5743 # ring membership passed 205: ok 5744 # correct SSSR count 205: ok 5745 # ring membership passed 205: ok 5746 # correct SSSR count 205: ok 5747 # ring membership passed 205: ok 5748 # correct SSSR count 205: ok 5749 # ring membership passed 205: ok 5750 # correct SSSR count 205: ok 5751 # ring membership passed 205: ok 5752 # correct SSSR count 205: ok 5753 # ring membership passed 205: ok 5754 # correct SSSR count 205: ok 5755 # ring membership passed 205: ok 5756 # correct SSSR count 205: ok 5757 # ring membership passed 205: ok 5758 # correct SSSR count 205: ok 5759 # ring membership passed 205: ok 5760 # correct SSSR count 205: ok 5761 # ring membership passed 205: ok 5762 # correct SSSR count 205: ok 5763 # ring membership passed 205: ok 5764 # correct SSSR count 205: ok 5765 # ring membership passed 205: ok 5766 # correct SSSR count 205: ok 5767 # ring membership passed 205: ok 5768 # correct SSSR count 205: ok 5769 # ring membership passed 205: ok 5770 # correct SSSR count 205: ok 5771 # ring membership passed 205: ok 5772 # correct SSSR count 205: ok 5773 # ring membership passed 205: ok 5774 # correct ring bond data 205: ok 5775 # correct ring bond data 205: ok 5776 # correct ring bond data 205: ok 5777 # correct ring bond data 205: ok 5778 # correct ring bond data 205: ok 5779 # correct ring bond data 205: ok 5780 # correct ring bond data 205: ok 5781 # correct ring bond data 205: ok 5782 # correct ring bond data 205: ok 5783 # correct ring bond data 205: ok 5784 # correct ring bond data 205: ok 5785 # correct ring bond data 205: ok 5786 # correct ring bond data 205: ok 5787 # correct ring bond data 205: ok 5788 # SSSR size matches reference 205: ok 5789 # correct SSSR count 205: ok 5790 # ring membership passed 205: ok 5791 # correct SSSR count 205: ok 5792 # ring membership passed 205: ok 5793 # correct SSSR count 205: ok 5794 # ring membership passed 205: ok 5795 # correct SSSR count 205: ok 5796 # ring membership passed 205: ok 5797 # correct SSSR count 205: ok 5798 # ring membership passed 205: ok 5799 # correct SSSR count 205: ok 5800 # ring membership passed 205: ok 5801 # correct SSSR count 205: ok 5802 # ring membership passed 205: ok 5803 # correct SSSR count 205: ok 5804 # ring membership passed 205: ok 5805 # correct SSSR count 205: ok 5806 # ring membership passed 205: ok 5807 # correct SSSR count 205: ok 5808 # ring membership passed 205: ok 5809 # correct SSSR count 205: ok 5810 # ring membership passed 205: ok 5811 # correct SSSR count 205: ok 5812 # ring membership passed 205: ok 5813 # correct SSSR count 205: ok 5814 # ring membership passed 205: ok 5815 # correct SSSR count 205: ok 5816 # ring membership passed 205: ok 5817 # correct ring bond data 205: ok 5818 # correct ring bond data 205: ok 5819 # correct ring bond data 205: ok 5820 # correct ring bond data 205: ok 5821 # correct ring bond data 205: ok 5822 # correct ring bond data 205: ok 5823 # correct ring bond data 205: ok 5824 # correct ring bond data 205: ok 5825 # correct ring bond data 205: ok 5826 # correct ring bond data 205: ok 5827 # correct ring bond data 205: ok 5828 # correct ring bond data 205: ok 5829 # correct ring bond data 205: ok 5830 # correct ring bond data 205: ok 5831 # correct ring bond data 205: ok 5832 # correct ring bond data 205: ok 5833 # correct ring bond data 205: ok 5834 # correct ring bond data 205: ok 5835 # correct ring bond data 205: ok 5836 # correct ring bond data 205: ok 5837 # correct ring bond data 205: ok 5838 # correct ring bond data 205: ok 5839 # correct ring bond data 205: ok 5840 # correct ring bond data 205: ok 5841 # SSSR size matches reference 205: ok 5842 # correct SSSR count 205: ok 5843 # ring membership passed 205: ok 5844 # correct SSSR count 205: ok 5845 # ring membership passed 205: ok 5846 # correct SSSR count 205: ok 5847 # ring membership passed 205: ok 5848 # correct SSSR count 205: ok 5849 # ring membership passed 205: ok 5850 # correct SSSR count 205: ok 5851 # ring membership passed 205: ok 5852 # correct SSSR count 205: ok 5853 # ring membership passed 205: ok 5854 # correct SSSR count 205: ok 5855 # ring membership passed 205: ok 5856 # correct SSSR count 205: ok 5857 # ring membership passed 205: ok 5858 # correct SSSR count 205: ok 5859 # ring membership passed 205: ok 5860 # correct SSSR count 205: ok 5861 # ring membership passed 205: ok 5862 # correct SSSR count 205: ok 5863 # ring membership passed 205: ok 5864 # correct SSSR count 205: ok 5865 # ring membership passed 205: ok 5866 # correct SSSR count 205: ok 5867 # ring membership passed 205: ok 5868 # correct SSSR count 205: ok 5869 # ring membership passed 205: ok 5870 # correct SSSR count 205: ok 5871 # ring membership passed 205: ok 5872 # correct SSSR count 205: ok 5873 # ring membership passed 205: ok 5874 # correct SSSR count 205: ok 5875 # ring membership passed 205: ok 5876 # correct SSSR count 205: ok 5877 # ring membership passed 205: ok 5878 # correct SSSR count 205: ok 5879 # ring membership passed 205: ok 5880 # correct SSSR count 205: ok 5881 # ring membership passed 205: ok 5882 # correct SSSR count 205: ok 5883 # ring membership passed 205: ok 5884 # correct SSSR count 205: ok 5885 # ring membership passed 205: ok 5886 # correct SSSR count 205: ok 5887 # ring membership passed 205: ok 5888 # correct ring bond data 205: ok 5889 # correct ring bond data 205: ok 5890 # correct ring bond data 205: ok 5891 # correct ring bond data 205: ok 5892 # correct ring bond data 205: ok 5893 # correct ring bond data 205: ok 5894 # correct ring bond data 205: ok 5895 # correct ring bond data 205: ok 5896 # correct ring bond data 205: ok 5897 # correct ring bond data 205: ok 5898 # correct ring bond data 205: ok 5899 # correct ring bond data 205: ok 5900 # correct ring bond data 205: ok 5901 # correct ring bond data 205: ok 5902 # correct ring bond data 205: ok 5903 # correct ring bond data 205: ok 5904 # correct ring bond data 205: ok 5905 # correct ring bond data 205: ok 5906 # correct ring bond data 205: ok 5907 # SSSR size matches reference 205: ok 5908 # correct SSSR count 205: ok 5909 # ring membership passed 205: ok 5910 # correct SSSR count 205: ok 5911 # ring membership passed 205: ok 5912 # correct SSSR count 205: ok 5913 # ring membership passed 205: ok 5914 # correct SSSR count 205: ok 5915 # ring membership passed 205: ok 5916 # correct SSSR count 205: ok 5917 # ring membership passed 205: ok 5918 # correct SSSR count 205: ok 5919 # ring membership passed 205: ok 5920 # correct SSSR count 205: ok 5921 # ring membership passed 205: ok 5922 # correct SSSR count 205: ok 5923 # ring membership passed 205: ok 5924 # correct SSSR count 205: ok 5925 # ring membership passed 205: ok 5926 # correct SSSR count 205: ok 5927 # ring membership passed 205: ok 5928 # correct SSSR count 205: ok 5929 # ring membership passed 205: ok 5930 # correct SSSR count 205: ok 5931 # ring membership passed 205: ok 5932 # correct SSSR count 205: ok 5933 # ring membership passed 205: ok 5934 # correct SSSR count 205: ok 5935 # ring membership passed 205: ok 5936 # correct SSSR count 205: ok 5937 # ring membership passed 205: ok 5938 # correct SSSR count 205: ok 5939 # ring membership passed 205: ok 5940 # correct SSSR count 205: ok 5941 # ring membership passed 205: ok 5942 # correct SSSR count 205: ok 5943 # ring membership passed 205: ok 5944 # correct ring bond data 205: ok 5945 # correct ring bond data 205: ok 5946 # correct ring bond data 205: ok 5947 # correct ring bond data 205: ok 5948 # correct ring bond data 205: ok 5949 # correct ring bond data 205: ok 5950 # correct ring bond data 205: ok 5951 # correct ring bond data 205: ok 5952 # correct ring bond data 205: ok 5953 # correct ring bond data 205: ok 5954 # correct ring bond data 205: ok 5955 # correct ring bond data 205: ok 5956 # correct ring bond data 205: ok 5957 # correct ring bond data 205: ok 5958 # correct ring bond data 205: ok 5959 # correct ring bond data 205: ok 5960 # correct ring bond data 205: ok 5961 # correct ring bond data 205: ok 5962 # correct ring bond data 205: ok 5963 # correct ring bond data 205: ok 5964 # SSSR size matches reference 205: ok 5965 # correct SSSR count 205: ok 5966 # ring membership passed 205: ok 5967 # correct SSSR count 205: ok 5968 # ring membership passed 205: ok 5969 # correct SSSR count 205: ok 5970 # ring membership passed 205: ok 5971 # correct SSSR count 205: ok 5972 # ring membership passed 205: ok 5973 # correct SSSR count 205: ok 5974 # ring membership passed 205: ok 5975 # correct SSSR count 205: ok 5976 # ring membership passed 205: ok 5977 # correct SSSR count 205: ok 5978 # ring membership passed 205: ok 5979 # correct SSSR count 205: ok 5980 # ring membership passed 205: ok 5981 # correct SSSR count 205: ok 5982 # ring membership passed 205: ok 5983 # correct SSSR count 205: ok 5984 # ring membership passed 205: ok 5985 # correct SSSR count 205: ok 5986 # ring membership passed 205: ok 5987 # correct SSSR count 205: ok 5988 # ring membership passed 205: ok 5989 # correct SSSR count 205: ok 5990 # ring membership passed 205: ok 5991 # correct SSSR count 205: ok 5992 # ring membership passed 205: ok 5993 # correct SSSR count 205: ok 5994 # ring membership passed 205: ok 5995 # correct SSSR count 205: ok 5996 # ring membership passed 205: ok 5997 # correct SSSR count 205: ok 5998 # ring membership passed 205: ok 5999 # correct SSSR count 205: ok 6000 # ring membership passed 205: ok 6001 # correct ring bond data 205: ok 6002 # correct ring bond data 205: ok 6003 # correct ring bond data 205: ok 6004 # correct ring bond data 205: ok 6005 # correct ring bond data 205: ok 6006 # correct ring bond data 205: ok 6007 # correct ring bond data 205: ok 6008 # correct ring bond data 205: ok 6009 # correct ring bond data 205: ok 6010 # correct ring bond data 205: ok 6011 # correct ring bond data 205: ok 6012 # correct ring bond data 205: ok 6013 # correct ring bond data 205: ok 6014 # correct ring bond data 205: ok 6015 # correct ring bond data 205: ok 6016 # correct ring bond data 205: ok 6017 # correct ring bond data 205: ok 6018 # correct ring bond data 205: ok 6019 # correct ring bond data 205: ok 6020 # correct ring bond data 205: ok 6021 # correct ring bond data 205: ok 6022 # SSSR size matches reference 205: ok 6023 # correct SSSR count 205: ok 6024 # ring membership passed 205: ok 6025 # correct SSSR count 205: ok 6026 # ring membership passed 205: ok 6027 # correct SSSR count 205: ok 6028 # ring membership passed 205: ok 6029 # correct SSSR count 205: ok 6030 # ring membership passed 205: ok 6031 # correct SSSR count 205: ok 6032 # ring membership passed 205: ok 6033 # correct SSSR count 205: ok 6034 # ring membership passed 205: ok 6035 # correct SSSR count 205: ok 6036 # ring membership passed 205: ok 6037 # correct SSSR count 205: ok 6038 # ring membership passed 205: ok 6039 # correct SSSR count 205: ok 6040 # ring membership passed 205: ok 6041 # correct SSSR count 205: ok 6042 # ring membership passed 205: ok 6043 # correct SSSR count 205: ok 6044 # ring membership passed 205: ok 6045 # correct SSSR count 205: ok 6046 # ring membership passed 205: ok 6047 # correct SSSR count 205: ok 6048 # ring membership passed 205: ok 6049 # correct SSSR count 205: ok 6050 # ring membership passed 205: ok 6051 # correct SSSR count 205: ok 6052 # ring membership passed 205: ok 6053 # correct SSSR count 205: ok 6054 # ring membership passed 205: ok 6055 # correct SSSR count 205: ok 6056 # ring membership passed 205: ok 6057 # correct SSSR count 205: ok 6058 # ring membership passed 205: ok 6059 # correct SSSR count 205: ok 6060 # ring membership passed 205: ok 6061 # correct ring bond data 205: ok 6062 # correct ring bond data 205: ok 6063 # correct ring bond data 205: ok 6064 # correct ring bond data 205: ok 6065 # correct ring bond data 205: ok 6066 # correct ring bond data 205: ok 6067 # correct ring bond data 205: ok 6068 # correct ring bond data 205: ok 6069 # correct ring bond data 205: ok 6070 # correct ring bond data 205: ok 6071 # correct ring bond data 205: ok 6072 # correct ring bond data 205: ok 6073 # correct ring bond data 205: ok 6074 # correct ring bond data 205: ok 6075 # SSSR size matches reference 205: ok 6076 # correct SSSR count 205: ok 6077 # ring membership passed 205: ok 6078 # correct SSSR count 205: ok 6079 # ring membership passed 205: ok 6080 # correct SSSR count 205: ok 6081 # ring membership passed 205: ok 6082 # correct SSSR count 205: ok 6083 # ring membership passed 205: ok 6084 # correct SSSR count 205: ok 6085 # ring membership passed 205: ok 6086 # correct SSSR count 205: ok 6087 # ring membership passed 205: ok 6088 # correct SSSR count 205: ok 6089 # ring membership passed 205: ok 6090 # correct SSSR count 205: ok 6091 # ring membership passed 205: ok 6092 # correct SSSR count 205: ok 6093 # ring membership passed 205: ok 6094 # correct SSSR count 205: ok 6095 # ring membership passed 205: ok 6096 # correct SSSR count 205: ok 6097 # ring membership passed 205: ok 6098 # correct SSSR count 205: ok 6099 # ring membership passed 205: ok 6100 # correct SSSR count 205: ok 6101 # ring membership passed 205: ok 6102 # correct SSSR count 205: ok 6103 # ring membership passed 205: ok 6104 # correct ring bond data 205: ok 6105 # correct ring bond data 205: ok 6106 # correct ring bond data 205: ok 6107 # correct ring bond data 205: ok 6108 # correct ring bond data 205: ok 6109 # correct ring bond data 205: ok 6110 # correct ring bond data 205: ok 6111 # correct ring bond data 205: ok 6112 # correct ring bond data 205: ok 6113 # correct ring bond data 205: ok 6114 # correct ring bond data 205: ok 6115 # correct ring bond data 205: ok 6116 # correct ring bond data 205: ok 6117 # correct ring bond data 205: ok 6118 # SSSR size matches reference 205: ok 6119 # correct SSSR count 205: ok 6120 # ring membership passed 205: ok 6121 # correct SSSR count 205: ok 6122 # ring membership passed 205: ok 6123 # correct SSSR count 205: ok 6124 # ring membership passed 205: ok 6125 # correct SSSR count 205: ok 6126 # ring membership passed 205: ok 6127 # correct SSSR count 205: ok 6128 # ring membership passed 205: ok 6129 # correct SSSR count 205: ok 6130 # ring membership passed 205: ok 6131 # correct SSSR count 205: ok 6132 # ring membership passed 205: ok 6133 # correct SSSR count 205: ok 6134 # ring membership passed 205: ok 6135 # correct SSSR count 205: ok 6136 # ring membership passed 205: ok 6137 # correct SSSR count 205: ok 6138 # ring membership passed 205: ok 6139 # correct SSSR count 205: ok 6140 # ring membership passed 205: ok 6141 # correct SSSR count 205: ok 6142 # ring membership passed 205: ok 6143 # correct SSSR count 205: ok 6144 # ring membership passed 205: ok 6145 # correct SSSR count 205: ok 6146 # ring membership passed 205: ok 6147 # correct ring bond data 205: ok 6148 # correct ring bond data 205: ok 6149 # correct ring bond data 205: ok 6150 # correct ring bond data 205: ok 6151 # correct ring bond data 205: ok 6152 # correct ring bond data 205: ok 6153 # correct ring bond data 205: ok 6154 # correct ring bond data 205: ok 6155 # correct ring bond data 205: ok 6156 # correct ring bond data 205: ok 6157 # correct ring bond data 205: ok 6158 # correct ring bond data 205: ok 6159 # correct ring bond data 205: ok 6160 # correct ring bond data 205: ok 6161 # SSSR size matches reference 205: ok 6162 # correct SSSR count 205: ok 6163 # ring membership passed 205: ok 6164 # correct SSSR count 205: ok 6165 # ring membership passed 205: ok 6166 # correct SSSR count 205: ok 6167 # ring membership passed 205: ok 6168 # correct SSSR count 205: ok 6169 # ring membership passed 205: ok 6170 # correct SSSR count 205: ok 6171 # ring membership passed 205: ok 6172 # correct SSSR count 205: ok 6173 # ring membership passed 205: ok 6174 # correct SSSR count 205: ok 6175 # ring membership passed 205: ok 6176 # correct SSSR count 205: ok 6177 # ring membership passed 205: ok 6178 # correct SSSR count 205: ok 6179 # ring membership passed 205: ok 6180 # correct SSSR count 205: ok 6181 # ring membership passed 205: ok 6182 # correct SSSR count 205: ok 6183 # ring membership passed 205: ok 6184 # correct SSSR count 205: ok 6185 # ring membership passed 205: ok 6186 # correct SSSR count 205: ok 6187 # ring membership passed 205: ok 6188 # correct SSSR count 205: ok 6189 # ring membership passed 205: ok 6190 # correct ring bond data 205: ok 6191 # correct ring bond data 205: ok 6192 # correct ring bond data 205: ok 6193 # correct ring bond data 205: ok 6194 # correct ring bond data 205: ok 6195 # correct ring bond data 205: ok 6196 # correct ring bond data 205: ok 6197 # correct ring bond data 205: ok 6198 # correct ring bond data 205: ok 6199 # correct ring bond data 205: ok 6200 # correct ring bond data 205: ok 6201 # correct ring bond data 205: ok 6202 # SSSR size matches reference 205: ok 6203 # correct SSSR count 205: ok 6204 # ring membership passed 205: ok 6205 # correct SSSR count 205: ok 6206 # ring membership passed 205: ok 6207 # correct SSSR count 205: ok 6208 # ring membership passed 205: ok 6209 # correct SSSR count 205: ok 6210 # ring membership passed 205: ok 6211 # correct SSSR count 205: ok 6212 # ring membership passed 205: ok 6213 # correct SSSR count 205: ok 6214 # ring membership passed 205: ok 6215 # correct SSSR count 205: ok 6216 # ring membership passed 205: ok 6217 # correct SSSR count 205: ok 6218 # ring membership passed 205: ok 6219 # correct SSSR count 205: ok 6220 # ring membership passed 205: ok 6221 # correct SSSR count 205: ok 6222 # ring membership passed 205: ok 6223 # correct SSSR count 205: ok 6224 # ring membership passed 205: ok 6225 # correct SSSR count 205: ok 6226 # ring membership passed 205: ok 6227 # correct ring bond data 205: ok 6228 # correct ring bond data 205: ok 6229 # correct ring bond data 205: ok 6230 # correct ring bond data 205: ok 6231 # correct ring bond data 205: ok 6232 # correct ring bond data 205: ok 6233 # correct ring bond data 205: ok 6234 # correct ring bond data 205: ok 6235 # correct ring bond data 205: ok 6236 # correct ring bond data 205: ok 6237 # correct ring bond data 205: ok 6238 # correct ring bond data 205: ok 6239 # correct ring bond data 205: ok 6240 # correct ring bond data 205: ok 6241 # correct ring bond data 205: ok 6242 # correct ring bond data 205: ok 6243 # correct ring bond data 205: ok 6244 # correct ring bond data 205: ok 6245 # SSSR size matches reference 205: ok 6246 # correct SSSR count 205: ok 6247 # ring membership passed 205: ok 6248 # correct SSSR count 205: ok 6249 # ring membership passed 205: ok 6250 # correct SSSR count 205: ok 6251 # ring membership passed 205: ok 6252 # correct SSSR count 205: ok 6253 # ring membership passed 205: ok 6254 # correct SSSR count 205: ok 6255 # ring membership passed 205: ok 6256 # correct SSSR count 205: ok 6257 # ring membership passed 205: ok 6258 # correct SSSR count 205: ok 6259 # ring membership passed 205: ok 6260 # correct SSSR count 205: ok 6261 # ring membership passed 205: ok 6262 # correct SSSR count 205: ok 6263 # ring membership passed 205: ok 6264 # correct SSSR count 205: ok 6265 # ring membership passed 205: ok 6266 # correct SSSR count 205: ok 6267 # ring membership passed 205: ok 6268 # correct SSSR count 205: ok 6269 # ring membership passed 205: ok 6270 # correct SSSR count 205: ok 6271 # ring membership passed 205: ok 6272 # correct SSSR count 205: ok 6273 # ring membership passed 205: ok 6274 # correct SSSR count 205: ok 6275 # ring membership passed 205: ok 6276 # correct SSSR count 205: ok 6277 # ring membership passed 205: ok 6278 # correct SSSR count 205: ok 6279 # ring membership passed 205: ok 6280 # correct ring bond data 205: ok 6281 # correct ring bond data 205: ok 6282 # correct ring bond data 205: ok 6283 # correct ring bond data 205: ok 6284 # correct ring bond data 205: ok 6285 # correct ring bond data 205: ok 6286 # correct ring bond data 205: ok 6287 # correct ring bond data 205: ok 6288 # correct ring bond data 205: ok 6289 # correct ring bond data 205: ok 6290 # correct ring bond data 205: ok 6291 # correct ring bond data 205: ok 6292 # correct ring bond data 205: ok 6293 # correct ring bond data 205: ok 6294 # correct ring bond data 205: ok 6295 # correct ring bond data 205: ok 6296 # correct ring bond data 205: ok 6297 # correct ring bond data 205: ok 6298 # correct ring bond data 205: ok 6299 # correct ring bond data 205: ok 6300 # correct ring bond data 205: ok 6301 # correct ring bond data 205: ok 6302 # correct ring bond data 205: ok 6303 # correct ring bond data 205: ok 6304 # SSSR size matches reference 205: ok 6305 # correct SSSR count 205: ok 6306 # ring membership passed 205: ok 6307 # correct SSSR count 205: ok 6308 # ring membership passed 205: ok 6309 # correct SSSR count 205: ok 6310 # ring membership passed 205: ok 6311 # correct SSSR count 205: ok 6312 # ring membership passed 205: ok 6313 # correct SSSR count 205: ok 6314 # ring membership passed 205: ok 6315 # correct SSSR count 205: ok 6316 # ring membership passed 205: ok 6317 # correct SSSR count 205: ok 6318 # ring membership passed 205: ok 6319 # correct SSSR count 205: ok 6320 # ring membership passed 205: ok 6321 # correct SSSR count 205: ok 6322 # ring membership passed 205: ok 6323 # correct SSSR count 205: ok 6324 # ring membership passed 205: ok 6325 # correct SSSR count 205: ok 6326 # ring membership passed 205: ok 6327 # correct SSSR count 205: ok 6328 # ring membership passed 205: ok 6329 # correct SSSR count 205: ok 6330 # ring membership passed 205: ok 6331 # correct SSSR count 205: ok 6332 # ring membership passed 205: ok 6333 # correct SSSR count 205: ok 6334 # ring membership passed 205: ok 6335 # correct SSSR count 205: ok 6336 # ring membership passed 205: ok 6337 # correct SSSR count 205: ok 6338 # ring membership passed 205: ok 6339 # correct SSSR count 205: ok 6340 # ring membership passed 205: ok 6341 # correct SSSR count 205: ok 6342 # ring membership passed 205: ok 6343 # correct SSSR count 205: ok 6344 # ring membership passed 205: ok 6345 # correct SSSR count 205: ok 6346 # ring membership passed 205: ok 6347 # correct SSSR count 205: ok 6348 # ring membership passed 205: ok 6349 # correct SSSR count 205: ok 6350 # ring membership passed 205: ok 6351 # correct ring bond data 205: ok 6352 # correct ring bond data 205: ok 6353 # correct ring bond data 205: ok 6354 # correct ring bond data 205: ok 6355 # correct ring bond data 205: ok 6356 # correct ring bond data 205: ok 6357 # correct ring bond data 205: ok 6358 # correct ring bond data 205: ok 6359 # correct ring bond data 205: ok 6360 # correct ring bond data 205: ok 6361 # correct ring bond data 205: ok 6362 # correct ring bond data 205: ok 6363 # correct ring bond data 205: ok 6364 # correct ring bond data 205: ok 6365 # correct ring bond data 205: ok 6366 # correct ring bond data 205: ok 6367 # correct ring bond data 205: ok 6368 # correct ring bond data 205: ok 6369 # correct ring bond data 205: ok 6370 # correct ring bond data 205: ok 6371 # correct ring bond data 205: ok 6372 # SSSR size matches reference 205: ok 6373 # correct SSSR count 205: ok 6374 # ring membership passed 205: ok 6375 # correct SSSR count 205: ok 6376 # ring membership passed 205: ok 6377 # correct SSSR count 205: ok 6378 # ring membership passed 205: ok 6379 # correct SSSR count 205: ok 6380 # ring membership passed 205: ok 6381 # correct SSSR count 205: ok 6382 # ring membership passed 205: ok 6383 # correct SSSR count 205: ok 6384 # ring membership passed 205: ok 6385 # correct SSSR count 205: ok 6386 # ring membership passed 205: ok 6387 # correct SSSR count 205: ok 6388 # ring membership passed 205: ok 6389 # correct SSSR count 205: ok 6390 # ring membership passed 205: ok 6391 # correct SSSR count 205: ok 6392 # ring membership passed 205: ok 6393 # correct SSSR count 205: ok 6394 # ring membership passed 205: ok 6395 # correct SSSR count 205: ok 6396 # ring membership passed 205: ok 6397 # correct SSSR count 205: ok 6398 # ring membership passed 205: ok 6399 # correct SSSR count 205: ok 6400 # ring membership passed 205: ok 6401 # correct SSSR count 205: ok 6402 # ring membership passed 205: ok 6403 # correct SSSR count 205: ok 6404 # ring membership passed 205: ok 6405 # correct SSSR count 205: ok 6406 # ring membership passed 205: ok 6407 # correct SSSR count 205: ok 6408 # ring membership passed 205: ok 6409 # correct SSSR count 205: ok 6410 # ring membership passed 205: ok 6411 # correct SSSR count 205: ok 6412 # ring membership passed 205: ok 6413 # correct ring bond data 205: ok 6414 # correct ring bond data 205: ok 6415 # correct ring bond data 205: ok 6416 # correct ring bond data 205: ok 6417 # correct ring bond data 205: ok 6418 # correct ring bond data 205: ok 6419 # correct ring bond data 205: ok 6420 # correct ring bond data 205: ok 6421 # correct ring bond data 205: ok 6422 # correct ring bond data 205: ok 6423 # correct ring bond data 205: ok 6424 # correct ring bond data 205: ok 6425 # correct ring bond data 205: ok 6426 # correct ring bond data 205: ok 6427 # correct ring bond data 205: ok 6428 # correct ring bond data 205: ok 6429 # correct ring bond data 205: ok 6430 # correct ring bond data 205: ok 6431 # correct ring bond data 205: ok 6432 # correct ring bond data 205: ok 6433 # correct ring bond data 205: ok 6434 # correct ring bond data 205: ok 6435 # correct ring bond data 205: ok 6436 # correct ring bond data 205: ok 6437 # correct ring bond data 205: ok 6438 # correct ring bond data 205: ok 6439 # correct ring bond data 205: ok 6440 # SSSR size matches reference 205: ok 6441 # correct SSSR count 205: ok 6442 # ring membership passed 205: ok 6443 # correct SSSR count 205: ok 6444 # ring membership passed 205: ok 6445 # correct SSSR count 205: ok 6446 # ring membership passed 205: ok 6447 # correct SSSR count 205: ok 6448 # ring membership passed 205: ok 6449 # correct SSSR count 205: ok 6450 # ring membership passed 205: ok 6451 # correct SSSR count 205: ok 6452 # ring membership passed 205: ok 6453 # correct SSSR count 205: ok 6454 # ring membership passed 205: ok 6455 # correct SSSR count 205: ok 6456 # ring membership passed 205: ok 6457 # correct SSSR count 205: ok 6458 # ring membership passed 205: ok 6459 # correct SSSR count 205: ok 6460 # ring membership passed 205: ok 6461 # correct SSSR count 205: ok 6462 # ring membership passed 205: ok 6463 # correct SSSR count 205: ok 6464 # ring membership passed 205: ok 6465 # correct SSSR count 205: ok 6466 # ring membership passed 205: ok 6467 # correct SSSR count 205: ok 6468 # ring membership passed 205: ok 6469 # correct SSSR count 205: ok 6470 # ring membership passed 205: ok 6471 # correct SSSR count 205: ok 6472 # ring membership passed 205: ok 6473 # correct SSSR count 205: ok 6474 # ring membership passed 205: ok 6475 # correct SSSR count 205: ok 6476 # ring membership passed 205: ok 6477 # correct SSSR count 205: ok 6478 # ring membership passed 205: ok 6479 # correct SSSR count 205: ok 6480 # ring membership passed 205: ok 6481 # correct SSSR count 205: ok 6482 # ring membership passed 205: ok 6483 # correct SSSR count 205: ok 6484 # ring membership passed 205: ok 6485 # correct SSSR count 205: ok 6486 # ring membership passed 205: ok 6487 # correct SSSR count 205: ok 6488 # ring membership passed 205: ok 6489 # correct SSSR count 205: ok 6490 # ring membership passed 205: ok 6491 # correct ring bond data 205: ok 6492 # correct ring bond data 205: ok 6493 # correct ring bond data 205: ok 6494 # correct ring bond data 205: ok 6495 # correct ring bond data 205: ok 6496 # correct ring bond data 205: ok 6497 # correct ring bond data 205: ok 6498 # correct ring bond data 205: ok 6499 # correct ring bond data 205: ok 6500 # correct ring bond data 205: ok 6501 # correct ring bond data 205: ok 6502 # correct ring bond data 205: ok 6503 # correct ring bond data 205: ok 6504 # correct ring bond data 205: ok 6505 # correct ring bond data 205: ok 6506 # SSSR size matches reference 205: ok 6507 # correct SSSR count 205: ok 6508 # ring membership passed 205: ok 6509 # correct SSSR count 205: ok 6510 # ring membership passed 205: ok 6511 # correct SSSR count 205: ok 6512 # ring membership passed 205: ok 6513 # correct SSSR count 205: ok 6514 # ring membership passed 205: ok 6515 # correct SSSR count 205: ok 6516 # ring membership passed 205: ok 6517 # correct SSSR count 205: ok 6518 # ring membership passed 205: ok 6519 # correct SSSR count 205: ok 6520 # ring membership passed 205: ok 6521 # correct SSSR count 205: ok 6522 # ring membership passed 205: ok 6523 # correct SSSR count 205: ok 6524 # ring membership passed 205: ok 6525 # correct SSSR count 205: ok 6526 # ring membership passed 205: ok 6527 # correct SSSR count 205: ok 6528 # ring membership passed 205: ok 6529 # correct SSSR count 205: ok 6530 # ring membership passed 205: ok 6531 # correct SSSR count 205: ok 6532 # ring membership passed 205: ok 6533 # correct SSSR count 205: ok 6534 # ring membership passed 205: ok 6535 # correct SSSR count 205: ok 6536 # ring membership passed 205: ok 6537 # correct ring bond data 205: ok 6538 # correct ring bond data 205: ok 6539 # correct ring bond data 205: ok 6540 # correct ring bond data 205: ok 6541 # correct ring bond data 205: ok 6542 # correct ring bond data 205: ok 6543 # correct ring bond data 205: ok 6544 # correct ring bond data 205: ok 6545 # correct ring bond data 205: ok 6546 # correct ring bond data 205: ok 6547 # correct ring bond data 205: ok 6548 # correct ring bond data 205: ok 6549 # correct ring bond data 205: ok 6550 # correct ring bond data 205: ok 6551 # correct ring bond data 205: ok 6552 # correct ring bond data 205: ok 6553 # correct ring bond data 205: ok 6554 # correct ring bond data 205: ok 6555 # correct ring bond data 205: ok 6556 # correct ring bond data 205: ok 6557 # SSSR size matches reference 205: ok 6558 # correct SSSR count 205: ok 6559 # ring membership passed 205: ok 6560 # correct SSSR count 205: ok 6561 # ring membership passed 205: ok 6562 # correct SSSR count 205: ok 6563 # ring membership passed 205: ok 6564 # correct SSSR count 205: ok 6565 # ring membership passed 205: ok 6566 # correct SSSR count 205: ok 6567 # ring membership passed 205: ok 6568 # correct SSSR count 205: ok 6569 # ring membership passed 205: ok 6570 # correct SSSR count 205: ok 6571 # ring membership passed 205: ok 6572 # correct SSSR count 205: ok 6573 # ring membership passed 205: ok 6574 # correct SSSR count 205: ok 6575 # ring membership passed 205: ok 6576 # correct SSSR count 205: ok 6577 # ring membership passed 205: ok 6578 # correct SSSR count 205: ok 6579 # ring membership passed 205: ok 6580 # correct SSSR count 205: ok 6581 # ring membership passed 205: ok 6582 # correct SSSR count 205: ok 6583 # ring membership passed 205: ok 6584 # correct SSSR count 205: ok 6585 # ring membership passed 205: ok 6586 # correct SSSR count 205: ok 6587 # ring membership passed 205: ok 6588 # correct SSSR count 205: ok 6589 # ring membership passed 205: ok 6590 # correct SSSR count 205: ok 6591 # ring membership passed 205: ok 6592 # correct SSSR count 205: ok 6593 # ring membership passed 205: ok 6594 # correct SSSR count 205: ok 6595 # ring membership passed 205: ok 6596 # correct ring bond data 205: ok 6597 # correct ring bond data 205: ok 6598 # correct ring bond data 205: ok 6599 # correct ring bond data 205: ok 6600 # correct ring bond data 205: ok 6601 # correct ring bond data 205: ok 6602 # correct ring bond data 205: ok 6603 # correct ring bond data 205: ok 6604 # correct ring bond data 205: ok 6605 # correct ring bond data 205: ok 6606 # correct ring bond data 205: ok 6607 # correct ring bond data 205: ok 6608 # correct ring bond data 205: ok 6609 # correct ring bond data 205: ok 6610 # SSSR size matches reference 205: ok 6611 # correct SSSR count 205: ok 6612 # ring membership passed 205: ok 6613 # correct SSSR count 205: ok 6614 # ring membership passed 205: ok 6615 # correct SSSR count 205: ok 6616 # ring membership passed 205: ok 6617 # correct SSSR count 205: ok 6618 # ring membership passed 205: ok 6619 # correct SSSR count 205: ok 6620 # ring membership passed 205: ok 6621 # correct SSSR count 205: ok 6622 # ring membership passed 205: ok 6623 # correct SSSR count 205: ok 6624 # ring membership passed 205: ok 6625 # correct SSSR count 205: ok 6626 # ring membership passed 205: ok 6627 # correct SSSR count 205: ok 6628 # ring membership passed 205: ok 6629 # correct SSSR count 205: ok 6630 # ring membership passed 205: ok 6631 # correct SSSR count 205: ok 6632 # ring membership passed 205: ok 6633 # correct SSSR count 205: ok 6634 # ring membership passed 205: ok 6635 # correct SSSR count 205: ok 6636 # ring membership passed 205: ok 6637 # correct SSSR count 205: ok 6638 # ring membership passed 205: ok 6639 # correct ring bond data 205: ok 6640 # correct ring bond data 205: ok 6641 # correct ring bond data 205: ok 6642 # correct ring bond data 205: ok 6643 # correct ring bond data 205: ok 6644 # correct ring bond data 205: ok 6645 # correct ring bond data 205: ok 6646 # correct ring bond data 205: ok 6647 # correct ring bond data 205: ok 6648 # correct ring bond data 205: ok 6649 # correct ring bond data 205: ok 6650 # correct ring bond data 205: ok 6651 # correct ring bond data 205: ok 6652 # correct ring bond data 205: ok 6653 # SSSR size matches reference 205: ok 6654 # correct SSSR count 205: ok 6655 # ring membership passed 205: ok 6656 # correct SSSR count 205: ok 6657 # ring membership passed 205: ok 6658 # correct SSSR count 205: ok 6659 # ring membership passed 205: ok 6660 # correct SSSR count 205: ok 6661 # ring membership passed 205: ok 6662 # correct SSSR count 205: ok 6663 # ring membership passed 205: ok 6664 # correct SSSR count 205: ok 6665 # ring membership passed 205: ok 6666 # correct SSSR count 205: ok 6667 # ring membership passed 205: ok 6668 # correct SSSR count 205: ok 6669 # ring membership passed 205: ok 6670 # correct SSSR count 205: ok 6671 # ring membership passed 205: ok 6672 # correct SSSR count 205: ok 6673 # ring membership passed 205: ok 6674 # correct SSSR count 205: ok 6675 # ring membership passed 205: ok 6676 # correct SSSR count 205: ok 6677 # ring membership passed 205: ok 6678 # correct SSSR count 205: ok 6679 # ring membership passed 205: ok 6680 # correct SSSR count 205: ok 6681 # ring membership passed 205: ok 6682 # correct ring bond data 205: ok 6683 # correct ring bond data 205: ok 6684 # correct ring bond data 205: ok 6685 # correct ring bond data 205: ok 6686 # correct ring bond data 205: ok 6687 # correct ring bond data 205: ok 6688 # correct ring bond data 205: ok 6689 # correct ring bond data 205: ok 6690 # correct ring bond data 205: ok 6691 # correct ring bond data 205: ok 6692 # correct ring bond data 205: ok 6693 # correct ring bond data 205: ok 6694 # correct ring bond data 205: ok 6695 # correct ring bond data 205: ok 6696 # correct ring bond data 205: ok 6697 # correct ring bond data 205: ok 6698 # correct ring bond data 205: ok 6699 # SSSR size matches reference 205: ok 6700 # correct SSSR count 205: ok 6701 # ring membership passed 205: ok 6702 # correct SSSR count 205: ok 6703 # ring membership passed 205: ok 6704 # correct SSSR count 205: ok 6705 # ring membership passed 205: ok 6706 # correct SSSR count 205: ok 6707 # ring membership passed 205: ok 6708 # correct SSSR count 205: ok 6709 # ring membership passed 205: ok 6710 # correct SSSR count 205: ok 6711 # ring membership passed 205: ok 6712 # correct SSSR count 205: ok 6713 # ring membership passed 205: ok 6714 # correct SSSR count 205: ok 6715 # ring membership passed 205: ok 6716 # correct SSSR count 205: ok 6717 # ring membership passed 205: ok 6718 # correct SSSR count 205: ok 6719 # ring membership passed 205: ok 6720 # correct SSSR count 205: ok 6721 # ring membership passed 205: ok 6722 # correct SSSR count 205: ok 6723 # ring membership passed 205: ok 6724 # correct SSSR count 205: ok 6725 # ring membership passed 205: ok 6726 # correct SSSR count 205: ok 6727 # ring membership passed 205: ok 6728 # correct SSSR count 205: ok 6729 # ring membership passed 205: ok 6730 # correct SSSR count 205: ok 6731 # ring membership passed 205: ok 6732 # correct SSSR count 205: ok 6733 # ring membership passed 205: ok 6734 # correct ring bond data 205: ok 6735 # correct ring bond data 205: ok 6736 # correct ring bond data 205: ok 6737 # correct ring bond data 205: ok 6738 # correct ring bond data 205: ok 6739 # correct ring bond data 205: ok 6740 # correct ring bond data 205: ok 6741 # correct ring bond data 205: ok 6742 # correct ring bond data 205: ok 6743 # correct ring bond data 205: ok 6744 # correct ring bond data 205: ok 6745 # correct ring bond data 205: ok 6746 # correct ring bond data 205: ok 6747 # correct ring bond data 205: ok 6748 # correct ring bond data 205: ok 6749 # correct ring bond data 205: ok 6750 # correct ring bond data 205: ok 6751 # correct ring bond data 205: ok 6752 # correct ring bond data 205: ok 6753 # correct ring bond data 205: ok 6754 # correct ring bond data 205: ok 6755 # correct ring bond data 205: ok 6756 # correct ring bond data 205: ok 6757 # correct ring bond data 205: ok 6758 # correct ring bond data 205: ok 6759 # correct ring bond data 205: ok 6760 # correct ring bond data 205: ok 6761 # correct ring bond data 205: ok 6762 # SSSR size matches reference 205: ok 6763 # correct SSSR count 205: ok 6764 # ring membership passed 205: ok 6765 # correct SSSR count 205: ok 6766 # ring membership passed 205: ok 6767 # correct SSSR count 205: ok 6768 # ring membership passed 205: ok 6769 # correct SSSR count 205: ok 6770 # ring membership passed 205: ok 6771 # correct SSSR count 205: ok 6772 # ring membership passed 205: ok 6773 # correct SSSR count 205: ok 6774 # ring membership passed 205: ok 6775 # correct SSSR count 205: ok 6776 # ring membership passed 205: ok 6777 # correct SSSR count 205: ok 6778 # ring membership passed 205: ok 6779 # correct SSSR count 205: ok 6780 # ring membership passed 205: ok 6781 # correct SSSR count 205: ok 6782 # ring membership passed 205: ok 6783 # correct SSSR count 205: ok 6784 # ring membership passed 205: ok 6785 # correct SSSR count 205: ok 6786 # ring membership passed 205: ok 6787 # correct SSSR count 205: ok 6788 # ring membership passed 205: ok 6789 # correct SSSR count 205: ok 6790 # ring membership passed 205: ok 6791 # correct SSSR count 205: ok 6792 # ring membership passed 205: ok 6793 # correct SSSR count 205: ok 6794 # ring membership passed 205: ok 6795 # correct SSSR count 205: ok 6796 # ring membership passed 205: ok 6797 # correct SSSR count 205: ok 6798 # ring membership passed 205: ok 6799 # correct SSSR count 205: ok 6800 # ring membership passed 205: ok 6801 # correct SSSR count 205: ok 6802 # ring membership passed 205: ok 6803 # correct SSSR count 205: ok 6804 # ring membership passed 205: ok 6805 # correct SSSR count 205: ok 6806 # ring membership passed 205: ok 6807 # correct SSSR count 205: ok 6808 # ring membership passed 205: ok 6809 # correct SSSR count 205: ok 6810 # ring membership passed 205: ok 6811 # correct SSSR count 205: ok 6812 # ring membership passed 205: ok 6813 # correct SSSR count 205: ok 6814 # ring membership passed 205: ok 6815 # correct ring bond data 205: ok 6816 # correct ring bond data 205: ok 6817 # correct ring bond data 205: ok 6818 # correct ring bond data 205: ok 6819 # correct ring bond data 205: ok 6820 # correct ring bond data 205: ok 6821 # correct ring bond data 205: ok 6822 # correct ring bond data 205: ok 6823 # correct ring bond data 205: ok 6824 # correct ring bond data 205: ok 6825 # correct ring bond data 205: ok 6826 # correct ring bond data 205: ok 6827 # correct ring bond data 205: ok 6828 # correct ring bond data 205: ok 6829 # correct ring bond data 205: ok 6830 # correct ring bond data 205: ok 6831 # correct ring bond data 205: ok 6832 # correct ring bond data 205: ok 6833 # correct ring bond data 205: ok 6834 # correct ring bond data 205: ok 6835 # correct ring bond data 205: ok 6836 # correct ring bond data 205: ok 6837 # correct ring bond data 205: ok 6838 # correct ring bond data 205: ok 6839 # correct ring bond data 205: ok 6840 # correct ring bond data 205: ok 6841 # SSSR size matches reference 205: ok 6842 # correct SSSR count 205: ok 6843 # ring membership passed 205: ok 6844 # correct SSSR count 205: ok 6845 # ring membership passed 205: ok 6846 # correct SSSR count 205: ok 6847 # ring membership passed 205: ok 6848 # correct SSSR count 205: ok 6849 # ring membership passed 205: ok 6850 # correct SSSR count 205: ok 6851 # ring membership passed 205: ok 6852 # correct SSSR count 205: ok 6853 # ring membership passed 205: ok 6854 # correct SSSR count 205: ok 6855 # ring membership passed 205: ok 6856 # correct SSSR count 205: ok 6857 # ring membership passed 205: ok 6858 # correct SSSR count 205: ok 6859 # ring membership passed 205: ok 6860 # correct SSSR count 205: ok 6861 # ring membership passed 205: ok 6862 # correct SSSR count 205: ok 6863 # ring membership passed 205: ok 6864 # correct SSSR count 205: ok 6865 # ring membership passed 205: ok 6866 # correct SSSR count 205: ok 6867 # ring membership passed 205: ok 6868 # correct SSSR count 205: ok 6869 # ring membership passed 205: ok 6870 # correct SSSR count 205: ok 6871 # ring membership passed 205: ok 6872 # correct SSSR count 205: ok 6873 # ring membership passed 205: ok 6874 # correct SSSR count 205: ok 6875 # ring membership passed 205: ok 6876 # correct SSSR count 205: ok 6877 # ring membership passed 205: ok 6878 # correct SSSR count 205: ok 6879 # ring membership passed 205: ok 6880 # correct SSSR count 205: ok 6881 # ring membership passed 205: ok 6882 # correct SSSR count 205: ok 6883 # ring membership passed 205: ok 6884 # correct SSSR count 205: ok 6885 # ring membership passed 205: ok 6886 # correct SSSR count 205: ok 6887 # ring membership passed 205: ok 6888 # correct SSSR count 205: ok 6889 # ring membership passed 205: ok 6890 # correct ring bond data 205: ok 6891 # correct ring bond data 205: ok 6892 # correct ring bond data 205: ok 6893 # correct ring bond data 205: ok 6894 # correct ring bond data 205: ok 6895 # correct ring bond data 205: ok 6896 # correct ring bond data 205: ok 6897 # correct ring bond data 205: ok 6898 # correct ring bond data 205: ok 6899 # correct ring bond data 205: ok 6900 # correct ring bond data 205: ok 6901 # correct ring bond data 205: ok 6902 # correct ring bond data 205: ok 6903 # correct ring bond data 205: ok 6904 # SSSR size matches reference 205: ok 6905 # correct SSSR count 205: ok 6906 # ring membership passed 205: ok 6907 # correct SSSR count 205: ok 6908 # ring membership passed 205: ok 6909 # correct SSSR count 205: ok 6910 # ring membership passed 205: ok 6911 # correct SSSR count 205: ok 6912 # ring membership passed 205: ok 6913 # correct SSSR count 205: ok 6914 # ring membership passed 205: ok 6915 # correct SSSR count 205: ok 6916 # ring membership passed 205: ok 6917 # correct SSSR count 205: ok 6918 # ring membership passed 205: ok 6919 # correct SSSR count 205: ok 6920 # ring membership passed 205: ok 6921 # correct SSSR count 205: ok 6922 # ring membership passed 205: ok 6923 # correct SSSR count 205: ok 6924 # ring membership passed 205: ok 6925 # correct SSSR count 205: ok 6926 # ring membership passed 205: ok 6927 # correct SSSR count 205: ok 6928 # ring membership passed 205: ok 6929 # correct SSSR count 205: ok 6930 # ring membership passed 205: ok 6931 # correct SSSR count 205: ok 6932 # ring membership passed 205: ok 6933 # correct ring bond data 205: ok 6934 # correct ring bond data 205: ok 6935 # correct ring bond data 205: ok 6936 # correct ring bond data 205: ok 6937 # correct ring bond data 205: ok 6938 # correct ring bond data 205: ok 6939 # correct ring bond data 205: ok 6940 # correct ring bond data 205: ok 6941 # correct ring bond data 205: ok 6942 # correct ring bond data 205: ok 6943 # correct ring bond data 205: ok 6944 # correct ring bond data 205: ok 6945 # correct ring bond data 205: ok 6946 # correct ring bond data 205: ok 6947 # correct ring bond data 205: ok 6948 # correct ring bond data 205: ok 6949 # correct ring bond data 205: ok 6950 # correct ring bond data 205: ok 6951 # SSSR size matches reference 205: ok 6952 # correct SSSR count 205: ok 6953 # ring membership passed 205: ok 6954 # correct SSSR count 205: ok 6955 # ring membership passed 205: ok 6956 # correct SSSR count 205: ok 6957 # ring membership passed 205: ok 6958 # correct SSSR count 205: ok 6959 # ring membership passed 205: ok 6960 # correct SSSR count 205: ok 6961 # ring membership passed 205: ok 6962 # correct SSSR count 205: ok 6963 # ring membership passed 205: ok 6964 # correct SSSR count 205: ok 6965 # ring membership passed 205: ok 6966 # correct SSSR count 205: ok 6967 # ring membership passed 205: ok 6968 # correct SSSR count 205: ok 6969 # ring membership passed 205: ok 6970 # correct SSSR count 205: ok 6971 # ring membership passed 205: ok 6972 # correct SSSR count 205: ok 6973 # ring membership passed 205: ok 6974 # correct SSSR count 205: ok 6975 # ring membership passed 205: ok 6976 # correct SSSR count 205: ok 6977 # ring membership passed 205: ok 6978 # correct SSSR count 205: ok 6979 # ring membership passed 205: ok 6980 # correct SSSR count 205: ok 6981 # ring membership passed 205: ok 6982 # correct SSSR count 205: ok 6983 # ring membership passed 205: ok 6984 # correct SSSR count 205: ok 6985 # ring membership passed 205: ok 6986 # correct SSSR count 205: ok 6987 # ring membership passed 205: ok 6988 # correct ring bond data 205: ok 6989 # correct ring bond data 205: ok 6990 # correct ring bond data 205: ok 6991 # correct ring bond data 205: ok 6992 # correct ring bond data 205: ok 6993 # correct ring bond data 205: ok 6994 # correct ring bond data 205: ok 6995 # correct ring bond data 205: ok 6996 # correct ring bond data 205: ok 6997 # correct ring bond data 205: ok 6998 # correct ring bond data 205: ok 6999 # correct ring bond data 205: ok 7000 # correct ring bond data 205: ok 7001 # correct ring bond data 205: ok 7002 # correct ring bond data 205: ok 7003 # correct ring bond data 205: ok 7004 # correct ring bond data 205: ok 7005 # correct ring bond data 205: ok 7006 # correct ring bond data 205: ok 7007 # correct ring bond data 205: ok 7008 # correct ring bond data 205: ok 7009 # SSSR size matches reference 205: ok 7010 # correct SSSR count 205: ok 7011 # ring membership passed 205: ok 7012 # correct SSSR count 205: ok 7013 # ring membership passed 205: ok 7014 # correct SSSR count 205: ok 7015 # ring membership passed 205: ok 7016 # correct SSSR count 205: ok 7017 # ring membership passed 205: ok 7018 # correct SSSR count 205: ok 7019 # ring membership passed 205: ok 7020 # correct SSSR count 205: ok 7021 # ring membership passed 205: ok 7022 # correct SSSR count 205: ok 7023 # ring membership passed 205: ok 7024 # correct SSSR count 205: ok 7025 # ring membership passed 205: ok 7026 # correct SSSR count 205: ok 7027 # ring membership passed 205: ok 7028 # correct SSSR count 205: ok 7029 # ring membership passed 205: ok 7030 # correct SSSR count 205: ok 7031 # ring membership passed 205: ok 7032 # correct SSSR count 205: ok 7033 # ring membership passed 205: ok 7034 # correct SSSR count 205: ok 7035 # ring membership passed 205: ok 7036 # correct SSSR count 205: ok 7037 # ring membership passed 205: ok 7038 # correct SSSR count 205: ok 7039 # ring membership passed 205: ok 7040 # correct SSSR count 205: ok 7041 # ring membership passed 205: ok 7042 # correct SSSR count 205: ok 7043 # ring membership passed 205: ok 7044 # correct SSSR count 205: ok 7045 # ring membership passed 205: ok 7046 # correct SSSR count 205: ok 7047 # ring membership passed 205: ok 7048 # correct SSSR count 205: ok 7049 # ring membership passed 205: ok 7050 # correct ring bond data 205: ok 7051 # correct ring bond data 205: ok 7052 # correct ring bond data 205: ok 7053 # correct ring bond data 205: ok 7054 # correct ring bond data 205: ok 7055 # correct ring bond data 205: ok 7056 # correct ring bond data 205: ok 7057 # correct ring bond data 205: ok 7058 # correct ring bond data 205: ok 7059 # correct ring bond data 205: ok 7060 # correct ring bond data 205: ok 7061 # correct ring bond data 205: ok 7062 # correct ring bond data 205: ok 7063 # correct ring bond data 205: ok 7064 # correct ring bond data 205: ok 7065 # correct ring bond data 205: ok 7066 # correct ring bond data 205: ok 7067 # correct ring bond data 205: ok 7068 # correct ring bond data 205: ok 7069 # correct ring bond data 205: ok 7070 # correct ring bond data 205: ok 7071 # correct ring bond data 205: ok 7072 # correct ring bond data 205: ok 7073 # SSSR size matches reference 205: ok 7074 # correct SSSR count 205: ok 7075 # ring membership passed 205: ok 7076 # correct SSSR count 205: ok 7077 # ring membership passed 205: ok 7078 # correct SSSR count 205: ok 7079 # ring membership passed 205: ok 7080 # correct SSSR count 205: ok 7081 # ring membership passed 205: ok 7082 # correct SSSR count 205: ok 7083 # ring membership passed 205: ok 7084 # correct SSSR count 205: ok 7085 # ring membership passed 205: ok 7086 # correct SSSR count 205: ok 7087 # ring membership passed 205: ok 7088 # correct SSSR count 205: ok 7089 # ring membership passed 205: ok 7090 # correct SSSR count 205: ok 7091 # ring membership passed 205: ok 7092 # correct SSSR count 205: ok 7093 # ring membership passed 205: ok 7094 # correct SSSR count 205: ok 7095 # ring membership passed 205: ok 7096 # correct SSSR count 205: ok 7097 # ring membership passed 205: ok 7098 # correct SSSR count 205: ok 7099 # ring membership passed 205: ok 7100 # correct SSSR count 205: ok 7101 # ring membership passed 205: ok 7102 # correct SSSR count 205: ok 7103 # ring membership passed 205: ok 7104 # correct SSSR count 205: ok 7105 # ring membership passed 205: ok 7106 # correct SSSR count 205: ok 7107 # ring membership passed 205: ok 7108 # correct SSSR count 205: ok 7109 # ring membership passed 205: ok 7110 # correct SSSR count 205: ok 7111 # ring membership passed 205: ok 7112 # correct SSSR count 205: ok 7113 # ring membership passed 205: ok 7114 # correct ring bond data 205: ok 7115 # correct ring bond data 205: ok 7116 # correct ring bond data 205: ok 7117 # correct ring bond data 205: ok 7118 # correct ring bond data 205: ok 7119 # correct ring bond data 205: ok 7120 # correct ring bond data 205: ok 7121 # correct ring bond data 205: ok 7122 # correct ring bond data 205: ok 7123 # correct ring bond data 205: ok 7124 # correct ring bond data 205: ok 7125 # SSSR size matches reference 205: ok 7126 # correct SSSR count 205: ok 7127 # ring membership passed 205: ok 7128 # correct SSSR count 205: ok 7129 # ring membership passed 205: ok 7130 # correct SSSR count 205: ok 7131 # ring membership passed 205: ok 7132 # correct SSSR count 205: ok 7133 # ring membership passed 205: ok 7134 # correct SSSR count 205: ok 7135 # ring membership passed 205: ok 7136 # correct SSSR count 205: ok 7137 # ring membership passed 205: ok 7138 # correct SSSR count 205: ok 7139 # ring membership passed 205: ok 7140 # correct SSSR count 205: ok 7141 # ring membership passed 205: ok 7142 # correct SSSR count 205: ok 7143 # ring membership passed 205: ok 7144 # correct SSSR count 205: ok 7145 # ring membership passed 205: ok 7146 # correct SSSR count 205: ok 7147 # ring membership passed 205: ok 7148 # correct SSSR count 205: ok 7149 # ring membership passed 205: ok 7150 # correct ring bond data 205: ok 7151 # correct ring bond data 205: ok 7152 # correct ring bond data 205: ok 7153 # correct ring bond data 205: ok 7154 # correct ring bond data 205: ok 7155 # correct ring bond data 205: ok 7156 # correct ring bond data 205: ok 7157 # correct ring bond data 205: ok 7158 # correct ring bond data 205: ok 7159 # correct ring bond data 205: ok 7160 # correct ring bond data 205: ok 7161 # correct ring bond data 205: ok 7162 # correct ring bond data 205: ok 7163 # correct ring bond data 205: ok 7164 # correct ring bond data 205: ok 7165 # correct ring bond data 205: ok 7166 # correct ring bond data 205: ok 7167 # correct ring bond data 205: ok 7168 # correct ring bond data 205: ok 7169 # correct ring bond data 205: ok 7170 # correct ring bond data 205: ok 7171 # correct ring bond data 205: ok 7172 # correct ring bond data 205: ok 7173 # correct ring bond data 205: ok 7174 # correct ring bond data 205: ok 7175 # correct ring bond data 205: ok 7176 # correct ring bond data 205: ok 7177 # correct ring bond data 205: ok 7178 # correct ring bond data 205: ok 7179 # correct ring bond data 205: ok 7180 # SSSR size matches reference 205: ok 7181 # correct SSSR count 205: ok 7182 # ring membership passed 205: ok 7183 # correct SSSR count 205: ok 7184 # ring membership passed 205: ok 7185 # correct SSSR count 205: ok 7186 # ring membership passed 205: ok 7187 # correct SSSR count 205: ok 7188 # ring membership passed 205: ok 7189 # correct SSSR count 205: ok 7190 # ring membership passed 205: ok 7191 # correct SSSR count 205: ok 7192 # ring membership passed 205: ok 7193 # correct SSSR count 205: ok 7194 # ring membership passed 205: ok 7195 # correct SSSR count 205: ok 7196 # ring membership passed 205: ok 7197 # correct SSSR count 205: ok 7198 # ring membership passed 205: ok 7199 # correct SSSR count 205: ok 7200 # ring membership passed 205: ok 7201 # correct SSSR count 205: ok 7202 # ring membership passed 205: ok 7203 # correct SSSR count 205: ok 7204 # ring membership passed 205: ok 7205 # correct SSSR count 205: ok 7206 # ring membership passed 205: ok 7207 # correct SSSR count 205: ok 7208 # ring membership passed 205: ok 7209 # correct SSSR count 205: ok 7210 # ring membership passed 205: ok 7211 # correct SSSR count 205: ok 7212 # ring membership passed 205: ok 7213 # correct SSSR count 205: ok 7214 # ring membership passed 205: ok 7215 # correct SSSR count 205: ok 7216 # ring membership passed 205: ok 7217 # correct SSSR count 205: ok 7218 # ring membership passed 205: ok 7219 # correct SSSR count 205: ok 7220 # ring membership passed 205: ok 7221 # correct SSSR count 205: ok 7222 # ring membership passed 205: ok 7223 # correct SSSR count 205: ok 7224 # ring membership passed 205: ok 7225 # correct SSSR count 205: ok 7226 # ring membership passed 205: ok 7227 # correct SSSR count 205: ok 7228 # ring membership passed 205: ok 7229 # correct SSSR count 205: ok 7230 # ring membership passed 205: ok 7231 # correct SSSR count 205: ok 7232 # ring membership passed 205: ok 7233 # correct ring bond data 205: ok 7234 # correct ring bond data 205: ok 7235 # correct ring bond data 205: ok 7236 # correct ring bond data 205: ok 7237 # correct ring bond data 205: ok 7238 # correct ring bond data 205: ok 7239 # correct ring bond data 205: ok 7240 # correct ring bond data 205: ok 7241 # correct ring bond data 205: ok 7242 # correct ring bond data 205: ok 7243 # correct ring bond data 205: ok 7244 # correct ring bond data 205: ok 7245 # SSSR size matches reference 205: ok 7246 # correct SSSR count 205: ok 7247 # ring membership passed 205: ok 7248 # correct SSSR count 205: ok 7249 # ring membership passed 205: ok 7250 # correct SSSR count 205: ok 7251 # ring membership passed 205: ok 7252 # correct SSSR count 205: ok 7253 # ring membership passed 205: ok 7254 # correct SSSR count 205: ok 7255 # ring membership passed 205: ok 7256 # correct SSSR count 205: ok 7257 # ring membership passed 205: ok 7258 # correct SSSR count 205: ok 7259 # ring membership passed 205: ok 7260 # correct SSSR count 205: ok 7261 # ring membership passed 205: ok 7262 # correct SSSR count 205: ok 7263 # ring membership passed 205: ok 7264 # correct SSSR count 205: ok 7265 # ring membership passed 205: ok 7266 # correct SSSR count 205: ok 7267 # ring membership passed 205: ok 7268 # correct ring bond data 205: ok 7269 # correct ring bond data 205: ok 7270 # correct ring bond data 205: ok 7271 # correct ring bond data 205: ok 7272 # correct ring bond data 205: ok 7273 # correct ring bond data 205: ok 7274 # correct ring bond data 205: ok 7275 # correct ring bond data 205: ok 7276 # correct ring bond data 205: ok 7277 # correct ring bond data 205: ok 7278 # correct ring bond data 205: ok 7279 # correct ring bond data 205: ok 7280 # correct ring bond data 205: ok 7281 # correct ring bond data 205: ok 7282 # correct ring bond data 205: ok 7283 # correct ring bond data 205: ok 7284 # correct ring bond data 205: ok 7285 # correct ring bond data 205: ok 7286 # correct ring bond data 205: ok 7287 # correct ring bond data 205: ok 7288 # correct ring bond data 205: ok 7289 # correct ring bond data 205: ok 7290 # correct ring bond data 205: ok 7291 # SSSR size matches reference 205: ok 7292 # correct SSSR count 205: ok 7293 # ring membership passed 205: ok 7294 # correct SSSR count 205: ok 7295 # ring membership passed 205: ok 7296 # correct SSSR count 205: ok 7297 # ring membership passed 205: ok 7298 # correct SSSR count 205: ok 7299 # ring membership passed 205: ok 7300 # correct SSSR count 205: ok 7301 # ring membership passed 205: ok 7302 # correct SSSR count 205: ok 7303 # ring membership passed 205: ok 7304 # correct SSSR count 205: ok 7305 # ring membership passed 205: ok 7306 # correct SSSR count 205: ok 7307 # ring membership passed 205: ok 7308 # correct SSSR count 205: ok 7309 # ring membership passed 205: ok 7310 # correct SSSR count 205: ok 7311 # ring membership passed 205: ok 7312 # correct SSSR count 205: ok 7313 # ring membership passed 205: ok 7314 # correct SSSR count 205: ok 7315 # ring membership passed 205: ok 7316 # correct SSSR count 205: ok 7317 # ring membership passed 205: ok 7318 # correct SSSR count 205: ok 7319 # ring membership passed 205: ok 7320 # correct SSSR count 205: ok 7321 # ring membership passed 205: ok 7322 # correct SSSR count 205: ok 7323 # ring membership passed 205: ok 7324 # correct SSSR count 205: ok 7325 # ring membership passed 205: ok 7326 # correct SSSR count 205: ok 7327 # ring membership passed 205: ok 7328 # correct SSSR count 205: ok 7329 # ring membership passed 205: ok 7330 # correct SSSR count 205: ok 7331 # ring membership passed 205: ok 7332 # correct ring bond data 205: ok 7333 # correct ring bond data 205: ok 7334 # correct ring bond data 205: ok 7335 # correct ring bond data 205: ok 7336 # correct ring bond data 205: ok 7337 # correct ring bond data 205: ok 7338 # correct ring bond data 205: ok 7339 # correct ring bond data 205: ok 7340 # correct ring bond data 205: ok 7341 # correct ring bond data 205: ok 7342 # correct ring bond data 205: ok 7343 # correct ring bond data 205: ok 7344 # correct ring bond data 205: ok 7345 # SSSR size matches reference 205: ok 7346 # correct SSSR count 205: ok 7347 # ring membership passed 205: ok 7348 # correct SSSR count 205: ok 7349 # ring membership passed 205: ok 7350 # correct SSSR count 205: ok 7351 # ring membership passed 205: ok 7352 # correct SSSR count 205: ok 7353 # ring membership passed 205: ok 7354 # correct SSSR count 205: ok 7355 # ring membership passed 205: ok 7356 # correct SSSR count 205: ok 7357 # ring membership passed 205: ok 7358 # correct SSSR count 205: ok 7359 # ring membership passed 205: ok 7360 # correct SSSR count 205: ok 7361 # ring membership passed 205: ok 7362 # correct SSSR count 205: ok 7363 # ring membership passed 205: ok 7364 # correct SSSR count 205: ok 7365 # ring membership passed 205: ok 7366 # correct SSSR count 205: ok 7367 # ring membership passed 205: ok 7368 # correct SSSR count 205: ok 7369 # ring membership passed 205: ok 7370 # correct SSSR count 205: ok 7371 # ring membership passed 205: ok 7372 # correct SSSR count 205: ok 7373 # ring membership passed 205: ok 7374 # correct ring bond data 205: ok 7375 # correct ring bond data 205: ok 7376 # correct ring bond data 205: ok 7377 # correct ring bond data 205: ok 7378 # correct ring bond data 205: ok 7379 # correct ring bond data 205: ok 7380 # correct ring bond data 205: ok 7381 # correct ring bond data 205: ok 7382 # correct ring bond data 205: ok 7383 # correct ring bond data 205: ok 7384 # correct ring bond data 205: ok 7385 # correct ring bond data 205: ok 7386 # correct ring bond data 205: ok 7387 # correct ring bond data 205: ok 7388 # correct ring bond data 205: ok 7389 # correct ring bond data 205: ok 7390 # correct ring bond data 205: ok 7391 # correct ring bond data 205: ok 7392 # correct ring bond data 205: ok 7393 # correct ring bond data 205: ok 7394 # correct ring bond data 205: ok 7395 # correct ring bond data 205: ok 7396 # correct ring bond data 205: ok 7397 # correct ring bond data 205: ok 7398 # correct ring bond data 205: ok 7399 # correct ring bond data 205: ok 7400 # correct ring bond data 205: ok 7401 # SSSR size matches reference 205: ok 7402 # correct SSSR count 205: ok 7403 # ring membership passed 205: ok 7404 # correct SSSR count 205: ok 7405 # ring membership passed 205: ok 7406 # correct SSSR count 205: ok 7407 # ring membership passed 205: ok 7408 # correct SSSR count 205: ok 7409 # ring membership passed 205: ok 7410 # correct SSSR count 205: ok 7411 # ring membership passed 205: ok 7412 # correct SSSR count 205: ok 7413 # ring membership passed 205: ok 7414 # correct SSSR count 205: ok 7415 # ring membership passed 205: ok 7416 # correct SSSR count 205: ok 7417 # ring membership passed 205: ok 7418 # correct SSSR count 205: ok 7419 # ring membership passed 205: ok 7420 # correct SSSR count 205: ok 7421 # ring membership passed 205: ok 7422 # correct SSSR count 205: ok 7423 # ring membership passed 205: ok 7424 # correct SSSR count 205: ok 7425 # ring membership passed 205: ok 7426 # correct SSSR count 205: ok 7427 # ring membership passed 205: ok 7428 # correct SSSR count 205: ok 7429 # ring membership passed 205: ok 7430 # correct SSSR count 205: ok 7431 # ring membership passed 205: ok 7432 # correct SSSR count 205: ok 7433 # ring membership passed 205: ok 7434 # correct SSSR count 205: ok 7435 # ring membership passed 205: ok 7436 # correct SSSR count 205: ok 7437 # ring membership passed 205: ok 7438 # correct SSSR count 205: ok 7439 # ring membership passed 205: ok 7440 # correct SSSR count 205: ok 7441 # ring membership passed 205: ok 7442 # correct SSSR count 205: ok 7443 # ring membership passed 205: ok 7444 # correct SSSR count 205: ok 7445 # ring membership passed 205: ok 7446 # correct SSSR count 205: ok 7447 # ring membership passed 205: ok 7448 # correct SSSR count 205: ok 7449 # ring membership passed 205: ok 7450 # correct SSSR count 205: ok 7451 # ring membership passed 205: ok 7452 # correct SSSR count 205: ok 7453 # ring membership passed 205: ok 7454 # correct ring bond data 205: ok 7455 # correct ring bond data 205: ok 7456 # correct ring bond data 205: ok 7457 # correct ring bond data 205: ok 7458 # correct ring bond data 205: ok 7459 # correct ring bond data 205: ok 7460 # correct ring bond data 205: ok 7461 # correct ring bond data 205: ok 7462 # correct ring bond data 205: ok 7463 # correct ring bond data 205: ok 7464 # correct ring bond data 205: ok 7465 # correct ring bond data 205: ok 7466 # correct ring bond data 205: ok 7467 # correct ring bond data 205: ok 7468 # correct ring bond data 205: ok 7469 # correct ring bond data 205: ok 7470 # correct ring bond data 205: ok 7471 # correct ring bond data 205: ok 7472 # correct ring bond data 205: ok 7473 # correct ring bond data 205: ok 7474 # correct ring bond data 205: ok 7475 # correct ring bond data 205: ok 7476 # correct ring bond data 205: ok 7477 # correct ring bond data 205: ok 7478 # correct ring bond data 205: ok 7479 # correct ring bond data 205: ok 7480 # correct ring bond data 205: ok 7481 # SSSR size matches reference 205: ok 7482 # correct SSSR count 205: ok 7483 # ring membership passed 205: ok 7484 # correct SSSR count 205: ok 7485 # ring membership passed 205: ok 7486 # correct SSSR count 205: ok 7487 # ring membership passed 205: ok 7488 # correct SSSR count 205: ok 7489 # ring membership passed 205: ok 7490 # correct SSSR count 205: ok 7491 # ring membership passed 205: ok 7492 # correct SSSR count 205: ok 7493 # ring membership passed 205: ok 7494 # correct SSSR count 205: ok 7495 # ring membership passed 205: ok 7496 # correct SSSR count 205: ok 7497 # ring membership passed 205: ok 7498 # correct SSSR count 205: ok 7499 # ring membership passed 205: ok 7500 # correct SSSR count 205: ok 7501 # ring membership passed 205: ok 7502 # correct SSSR count 205: ok 7503 # ring membership passed 205: ok 7504 # correct SSSR count 205: ok 7505 # ring membership passed 205: ok 7506 # correct SSSR count 205: ok 7507 # ring membership passed 205: ok 7508 # correct SSSR count 205: ok 7509 # ring membership passed 205: ok 7510 # correct SSSR count 205: ok 7511 # ring membership passed 205: ok 7512 # correct SSSR count 205: ok 7513 # ring membership passed 205: ok 7514 # correct SSSR count 205: ok 7515 # ring membership passed 205: ok 7516 # correct SSSR count 205: ok 7517 # ring membership passed 205: ok 7518 # correct SSSR count 205: ok 7519 # ring membership passed 205: ok 7520 # correct SSSR count 205: ok 7521 # ring membership passed 205: ok 7522 # correct SSSR count 205: ok 7523 # ring membership passed 205: ok 7524 # correct SSSR count 205: ok 7525 # ring membership passed 205: ok 7526 # correct SSSR count 205: ok 7527 # ring membership passed 205: ok 7528 # correct ring bond data 205: ok 7529 # correct ring bond data 205: ok 7530 # correct ring bond data 205: ok 7531 # correct ring bond data 205: ok 7532 # correct ring bond data 205: ok 7533 # correct ring bond data 205: ok 7534 # correct ring bond data 205: ok 7535 # correct ring bond data 205: ok 7536 # correct ring bond data 205: ok 7537 # correct ring bond data 205: ok 7538 # correct ring bond data 205: ok 7539 # correct ring bond data 205: ok 7540 # correct ring bond data 205: ok 7541 # correct ring bond data 205: ok 7542 # correct ring bond data 205: ok 7543 # SSSR size matches reference 205: ok 7544 # correct SSSR count 205: ok 7545 # ring membership passed 205: ok 7546 # correct SSSR count 205: ok 7547 # ring membership passed 205: ok 7548 # correct SSSR count 205: ok 7549 # ring membership passed 205: ok 7550 # correct SSSR count 205: ok 7551 # ring membership passed 205: ok 7552 # correct SSSR count 205: ok 7553 # ring membership passed 205: ok 7554 # correct SSSR count 205: ok 7555 # ring membership passed 205: ok 7556 # correct SSSR count 205: ok 7557 # ring membership passed 205: ok 7558 # correct SSSR count 205: ok 7559 # ring membership passed 205: ok 7560 # correct SSSR count 205: ok 7561 # ring membership passed 205: ok 7562 # correct SSSR count 205: ok 7563 # ring membership passed 205: ok 7564 # correct SSSR count 205: ok 7565 # ring membership passed 205: ok 7566 # correct SSSR count 205: ok 7567 # ring membership passed 205: ok 7568 # correct SSSR count 205: ok 7569 # ring membership passed 205: ok 7570 # correct SSSR count 205: ok 7571 # ring membership passed 205: ok 7572 # correct ring bond data 205: ok 7573 # correct ring bond data 205: ok 7574 # correct ring bond data 205: ok 7575 # correct ring bond data 205: ok 7576 # correct ring bond data 205: ok 7577 # correct ring bond data 205: ok 7578 # correct ring bond data 205: ok 7579 # correct ring bond data 205: ok 7580 # correct ring bond data 205: ok 7581 # correct ring bond data 205: ok 7582 # correct ring bond data 205: ok 7583 # correct ring bond data 205: ok 7584 # correct ring bond data 205: ok 7585 # SSSR size matches reference 205: ok 7586 # correct SSSR count 205: ok 7587 # ring membership passed 205: ok 7588 # correct SSSR count 205: ok 7589 # ring membership passed 205: ok 7590 # correct SSSR count 205: ok 7591 # ring membership passed 205: ok 7592 # correct SSSR count 205: ok 7593 # ring membership passed 205: ok 7594 # correct SSSR count 205: ok 7595 # ring membership passed 205: ok 7596 # correct SSSR count 205: ok 7597 # ring membership passed 205: ok 7598 # correct SSSR count 205: ok 7599 # ring membership passed 205: ok 7600 # correct SSSR count 205: ok 7601 # ring membership passed 205: ok 7602 # correct SSSR count 205: ok 7603 # ring membership passed 205: ok 7604 # correct SSSR count 205: ok 7605 # ring membership passed 205: ok 7606 # correct SSSR count 205: ok 7607 # ring membership passed 205: ok 7608 # correct SSSR count 205: ok 7609 # ring membership passed 205: ok 7610 # correct SSSR count 205: ok 7611 # ring membership passed 205: ok 7612 # correct SSSR count 205: ok 7613 # ring membership passed 205: ok 7614 # correct ring bond data 205: ok 7615 # correct ring bond data 205: ok 7616 # correct ring bond data 205: ok 7617 # correct ring bond data 205: ok 7618 # correct ring bond data 205: ok 7619 # correct ring bond data 205: ok 7620 # correct ring bond data 205: ok 7621 # correct ring bond data 205: ok 7622 # correct ring bond data 205: ok 7623 # correct ring bond data 205: ok 7624 # correct ring bond data 205: ok 7625 # correct ring bond data 205: ok 7626 # correct ring bond data 205: ok 7627 # correct ring bond data 205: ok 7628 # correct ring bond data 205: ok 7629 # correct ring bond data 205: ok 7630 # correct ring bond data 205: ok 7631 # correct ring bond data 205: ok 7632 # correct ring bond data 205: ok 7633 # correct ring bond data 205: ok 7634 # correct ring bond data 205: ok 7635 # correct ring bond data 205: ok 7636 # correct ring bond data 205: ok 7637 # correct ring bond data 205: ok 7638 # correct ring bond data 205: ok 7639 # correct ring bond data 205: ok 7640 # correct ring bond data 205: ok 7641 # correct ring bond data 205: ok 7642 # correct ring bond data 205: ok 7643 # correct ring bond data 205: ok 7644 # correct ring bond data 205: ok 7645 # correct ring bond data 205: ok 7646 # correct ring bond data 205: ok 7647 # SSSR size matches reference 205: ok 7648 # correct SSSR count 205: ok 7649 # ring membership passed 205: ok 7650 # correct SSSR count 205: ok 7651 # ring membership passed 205: ok 7652 # correct SSSR count 205: ok 7653 # ring membership passed 205: ok 7654 # correct SSSR count 205: ok 7655 # ring membership passed 205: ok 7656 # correct SSSR count 205: ok 7657 # ring membership passed 205: ok 7658 # correct SSSR count 205: ok 7659 # ring membership passed 205: ok 7660 # correct SSSR count 205: ok 7661 # ring membership passed 205: ok 7662 # correct SSSR count 205: ok 7663 # ring membership passed 205: ok 7664 # correct SSSR count 205: ok 7665 # ring membership passed 205: ok 7666 # correct SSSR count 205: ok 7667 # ring membership passed 205: ok 7668 # correct SSSR count 205: ok 7669 # ring membership passed 205: ok 7670 # correct SSSR count 205: ok 7671 # ring membership passed 205: ok 7672 # correct SSSR count 205: ok 7673 # ring membership passed 205: ok 7674 # correct SSSR count 205: ok 7675 # ring membership passed 205: ok 7676 # correct SSSR count 205: ok 7677 # ring membership passed 205: ok 7678 # correct SSSR count 205: ok 7679 # ring membership passed 205: ok 7680 # correct SSSR count 205: ok 7681 # ring membership passed 205: ok 7682 # correct SSSR count 205: ok 7683 # ring membership passed 205: ok 7684 # correct SSSR count 205: ok 7685 # ring membership passed 205: ok 7686 # correct SSSR count 205: ok 7687 # ring membership passed 205: ok 7688 # correct SSSR count 205: ok 7689 # ring membership passed 205: ok 7690 # correct SSSR count 205: ok 7691 # ring membership passed 205: ok 7692 # correct SSSR count 205: ok 7693 # ring membership passed 205: ok 7694 # correct SSSR count 205: ok 7695 # ring membership passed 205: ok 7696 # correct SSSR count 205: ok 7697 # ring membership passed 205: ok 7698 # correct SSSR count 205: ok 7699 # ring membership passed 205: ok 7700 # correct SSSR count 205: ok 7701 # ring membership passed 205: ok 7702 # correct SSSR count 205: ok 7703 # ring membership passed 205: ok 7704 # correct SSSR count 205: ok 7705 # ring membership passed 205: ok 7706 # correct SSSR count 205: ok 7707 # ring membership passed 205: ok 7708 # correct ring bond data 205: ok 7709 # correct ring bond data 205: ok 7710 # correct ring bond data 205: ok 7711 # correct ring bond data 205: ok 7712 # correct ring bond data 205: ok 7713 # correct ring bond data 205: ok 7714 # correct ring bond data 205: ok 7715 # correct ring bond data 205: ok 7716 # correct ring bond data 205: ok 7717 # correct ring bond data 205: ok 7718 # correct ring bond data 205: ok 7719 # correct ring bond data 205: ok 7720 # correct ring bond data 205: ok 7721 # correct ring bond data 205: ok 7722 # correct ring bond data 205: ok 7723 # correct ring bond data 205: ok 7724 # correct ring bond data 205: ok 7725 # correct ring bond data 205: ok 7726 # correct ring bond data 205: ok 7727 # correct ring bond data 205: ok 7728 # correct ring bond data 205: ok 7729 # SSSR size matches reference 205: ok 7730 # correct SSSR count 205: ok 7731 # ring membership passed 205: ok 7732 # correct SSSR count 205: ok 7733 # ring membership passed 205: ok 7734 # correct SSSR count 205: ok 7735 # ring membership passed 205: ok 7736 # correct SSSR count 205: ok 7737 # ring membership passed 205: ok 7738 # correct SSSR count 205: ok 7739 # ring membership passed 205: ok 7740 # correct SSSR count 205: ok 7741 # ring membership passed 205: ok 7742 # correct SSSR count 205: ok 7743 # ring membership passed 205: ok 7744 # correct SSSR count 205: ok 7745 # ring membership passed 205: ok 7746 # correct SSSR count 205: ok 7747 # ring membership passed 205: ok 7748 # correct SSSR count 205: ok 7749 # ring membership passed 205: ok 7750 # correct SSSR count 205: ok 7751 # ring membership passed 205: ok 7752 # correct SSSR count 205: ok 7753 # ring membership passed 205: ok 7754 # correct SSSR count 205: ok 7755 # ring membership passed 205: ok 7756 # correct SSSR count 205: ok 7757 # ring membership passed 205: ok 7758 # correct SSSR count 205: ok 7759 # ring membership passed 205: ok 7760 # correct SSSR count 205: ok 7761 # ring membership passed 205: ok 7762 # correct SSSR count 205: ok 7763 # ring membership passed 205: ok 7764 # correct SSSR count 205: ok 7765 # ring membership passed 205: ok 7766 # correct SSSR count 205: ok 7767 # ring membership passed 205: ok 7768 # correct SSSR count 205: ok 7769 # ring membership passed 205: ok 7770 # correct ring bond data 205: ok 7771 # correct ring bond data 205: ok 7772 # correct ring bond data 205: ok 7773 # correct ring bond data 205: ok 7774 # correct ring bond data 205: ok 7775 # correct ring bond data 205: ok 7776 # correct ring bond data 205: ok 7777 # correct ring bond data 205: ok 7778 # correct ring bond data 205: ok 7779 # correct ring bond data 205: ok 7780 # correct ring bond data 205: ok 7781 # correct ring bond data 205: ok 7782 # correct ring bond data 205: ok 7783 # correct ring bond data 205: ok 7784 # correct ring bond data 205: ok 7785 # correct ring bond data 205: ok 7786 # correct ring bond data 205: ok 7787 # correct ring bond data 205: ok 7788 # correct ring bond data 205: ok 7789 # correct ring bond data 205: ok 7790 # correct ring bond data 205: ok 7791 # correct ring bond data 205: ok 7792 # correct ring bond data 205: ok 7793 # correct ring bond data 205: ok 7794 # correct ring bond data 205: ok 7795 # correct ring bond data 205: ok 7796 # correct ring bond data 205: ok 7797 # SSSR size matches reference 205: ok 7798 # correct SSSR count 205: ok 7799 # ring membership passed 205: ok 7800 # correct SSSR count 205: ok 7801 # ring membership passed 205: ok 7802 # correct SSSR count 205: ok 7803 # ring membership passed 205: ok 7804 # correct SSSR count 205: ok 7805 # ring membership passed 205: ok 7806 # correct SSSR count 205: ok 7807 # ring membership passed 205: ok 7808 # correct SSSR count 205: ok 7809 # ring membership passed 205: ok 7810 # correct SSSR count 205: ok 7811 # ring membership passed 205: ok 7812 # correct SSSR count 205: ok 7813 # ring membership passed 205: ok 7814 # correct SSSR count 205: ok 7815 # ring membership passed 205: ok 7816 # correct SSSR count 205: ok 7817 # ring membership passed 205: ok 7818 # correct SSSR count 205: ok 7819 # ring membership passed 205: ok 7820 # correct SSSR count 205: ok 7821 # ring membership passed 205: ok 7822 # correct SSSR count 205: ok 7823 # ring membership passed 205: ok 7824 # correct SSSR count 205: ok 7825 # ring membership passed 205: ok 7826 # correct SSSR count 205: ok 7827 # ring membership passed 205: ok 7828 # correct SSSR count 205: ok 7829 # ring membership passed 205: ok 7830 # correct SSSR count 205: ok 7831 # ring membership passed 205: ok 7832 # correct SSSR count 205: ok 7833 # ring membership passed 205: ok 7834 # correct SSSR count 205: ok 7835 # ring membership passed 205: ok 7836 # correct SSSR count 205: ok 7837 # ring membership passed 205: ok 7838 # correct SSSR count 205: ok 7839 # ring membership passed 205: ok 7840 # correct SSSR count 205: ok 7841 # ring membership passed 205: ok 7842 # correct SSSR count 205: ok 7843 # ring membership passed 205: ok 7844 # correct SSSR count 205: ok 7845 # ring membership passed 205: ok 7846 # correct SSSR count 205: ok 7847 # ring membership passed 205: ok 7848 # correct SSSR count 205: ok 7849 # ring membership passed 205: ok 7850 # correct ring bond data 205: ok 7851 # correct ring bond data 205: ok 7852 # correct ring bond data 205: ok 7853 # correct ring bond data 205: ok 7854 # correct ring bond data 205: ok 7855 # correct ring bond data 205: ok 7856 # correct ring bond data 205: ok 7857 # correct ring bond data 205: ok 7858 # correct ring bond data 205: ok 7859 # correct ring bond data 205: ok 7860 # correct ring bond data 205: ok 7861 # correct ring bond data 205: ok 7862 # correct ring bond data 205: ok 7863 # correct ring bond data 205: ok 7864 # correct ring bond data 205: ok 7865 # correct ring bond data 205: ok 7866 # correct ring bond data 205: ok 7867 # correct ring bond data 205: ok 7868 # correct ring bond data 205: ok 7869 # correct ring bond data 205: ok 7870 # correct ring bond data 205: ok 7871 # correct ring bond data 205: ok 7872 # correct ring bond data 205: ok 7873 # correct ring bond data 205: ok 7874 # correct ring bond data 205: ok 7875 # SSSR size matches reference 205: ok 7876 # correct SSSR count 205: ok 7877 # ring membership passed 205: ok 7878 # correct SSSR count 205: ok 7879 # ring membership passed 205: ok 7880 # correct SSSR count 205: ok 7881 # ring membership passed 205: ok 7882 # correct SSSR count 205: ok 7883 # ring membership passed 205: ok 7884 # correct SSSR count 205: ok 7885 # ring membership passed 205: ok 7886 # correct SSSR count 205: ok 7887 # ring membership passed 205: ok 7888 # correct SSSR count 205: ok 7889 # ring membership passed 205: ok 7890 # correct SSSR count 205: ok 7891 # ring membership passed 205: ok 7892 # correct SSSR count 205: ok 7893 # ring membership passed 205: ok 7894 # correct SSSR count 205: ok 7895 # ring membership passed 205: ok 7896 # correct SSSR count 205: ok 7897 # ring membership passed 205: ok 7898 # correct SSSR count 205: ok 7899 # ring membership passed 205: ok 7900 # correct SSSR count 205: ok 7901 # ring membership passed 205: ok 7902 # correct SSSR count 205: ok 7903 # ring membership passed 205: ok 7904 # correct SSSR count 205: ok 7905 # ring membership passed 205: ok 7906 # correct SSSR count 205: ok 7907 # ring membership passed 205: ok 7908 # correct SSSR count 205: ok 7909 # ring membership passed 205: ok 7910 # correct SSSR count 205: ok 7911 # ring membership passed 205: ok 7912 # correct SSSR count 205: ok 7913 # ring membership passed 205: ok 7914 # correct SSSR count 205: ok 7915 # ring membership passed 205: ok 7916 # correct SSSR count 205: ok 7917 # ring membership passed 205: ok 7918 # correct SSSR count 205: ok 7919 # ring membership passed 205: ok 7920 # correct SSSR count 205: ok 7921 # ring membership passed 205: ok 7922 # correct SSSR count 205: ok 7923 # ring membership passed 205: ok 7924 # correct ring bond data 205: ok 7925 # correct ring bond data 205: ok 7926 # correct ring bond data 205: ok 7927 # correct ring bond data 205: ok 7928 # correct ring bond data 205: ok 7929 # correct ring bond data 205: ok 7930 # correct ring bond data 205: ok 7931 # correct ring bond data 205: ok 7932 # correct ring bond data 205: ok 7933 # correct ring bond data 205: ok 7934 # correct ring bond data 205: ok 7935 # correct ring bond data 205: ok 7936 # correct ring bond data 205: ok 7937 # correct ring bond data 205: ok 7938 # correct ring bond data 205: ok 7939 # correct ring bond data 205: ok 7940 # correct ring bond data 205: ok 7941 # correct ring bond data 205: ok 7942 # correct ring bond data 205: ok 7943 # correct ring bond data 205: ok 7944 # correct ring bond data 205: ok 7945 # correct ring bond data 205: ok 7946 # correct ring bond data 205: ok 7947 # correct ring bond data 205: ok 7948 # correct ring bond data 205: ok 7949 # correct ring bond data 205: ok 7950 # correct ring bond data 205: ok 7951 # correct ring bond data 205: ok 7952 # correct ring bond data 205: ok 7953 # correct ring bond data 205: ok 7954 # correct ring bond data 205: ok 7955 # correct ring bond data 205: ok 7956 # correct ring bond data 205: ok 7957 # SSSR size matches reference 205: ok 7958 # correct SSSR count 205: ok 7959 # ring membership passed 205: ok 7960 # correct SSSR count 205: ok 7961 # ring membership passed 205: ok 7962 # correct SSSR count 205: ok 7963 # ring membership passed 205: ok 7964 # correct SSSR count 205: ok 7965 # ring membership passed 205: ok 7966 # correct SSSR count 205: ok 7967 # ring membership passed 205: ok 7968 # correct SSSR count 205: ok 7969 # ring membership passed 205: ok 7970 # correct SSSR count 205: ok 7971 # ring membership passed 205: ok 7972 # correct SSSR count 205: ok 7973 # ring membership passed 205: ok 7974 # correct SSSR count 205: ok 7975 # ring membership passed 205: ok 7976 # correct SSSR count 205: ok 7977 # ring membership passed 205: ok 7978 # correct SSSR count 205: ok 7979 # ring membership passed 205: ok 7980 # correct SSSR count 205: ok 7981 # ring membership passed 205: ok 7982 # correct SSSR count 205: ok 7983 # ring membership passed 205: ok 7984 # correct SSSR count 205: ok 7985 # ring membership passed 205: ok 7986 # correct SSSR count 205: ok 7987 # ring membership passed 205: ok 7988 # correct SSSR count 205: ok 7989 # ring membership passed 205: ok 7990 # correct SSSR count 205: ok 7991 # ring membership passed 205: ok 7992 # correct SSSR count 205: ok 7993 # ring membership passed 205: ok 7994 # correct SSSR count 205: ok 7995 # ring membership passed 205: ok 7996 # correct SSSR count 205: ok 7997 # ring membership passed 205: ok 7998 # correct SSSR count 205: ok 7999 # ring membership passed 205: ok 8000 # correct SSSR count 205: ok 8001 # ring membership passed 205: ok 8002 # correct SSSR count 205: ok 8003 # ring membership passed 205: ok 8004 # correct SSSR count 205: ok 8005 # ring membership passed 205: ok 8006 # correct SSSR count 205: ok 8007 # ring membership passed 205: ok 8008 # correct SSSR count 205: ok 8009 # ring membership passed 205: ok 8010 # correct SSSR count 205: ok 8011 # ring membership passed 205: ok 8012 # correct SSSR count 205: ok 8013 # ring membership passed 205: ok 8014 # correct SSSR count 205: ok 8015 # ring membership passed 205: ok 8016 # correct SSSR count 205: ok 8017 # ring membership passed 205: ok 8018 # correct SSSR count 205: ok 8019 # ring membership passed 205: ok 8020 # correct ring bond data 205: ok 8021 # correct ring bond data 205: ok 8022 # correct ring bond data 205: ok 8023 # correct ring bond data 205: ok 8024 # correct ring bond data 205: ok 8025 # correct ring bond data 205: ok 8026 # correct ring bond data 205: ok 8027 # correct ring bond data 205: ok 8028 # correct ring bond data 205: ok 8029 # correct ring bond data 205: ok 8030 # correct ring bond data 205: ok 8031 # correct ring bond data 205: ok 8032 # correct ring bond data 205: ok 8033 # correct ring bond data 205: ok 8034 # correct ring bond data 205: ok 8035 # correct ring bond data 205: ok 8036 # correct ring bond data 205: ok 8037 # correct ring bond data 205: ok 8038 # correct ring bond data 205: ok 8039 # correct ring bond data 205: ok 8040 # correct ring bond data 205: ok 8041 # correct ring bond data 205: ok 8042 # correct ring bond data 205: ok 8043 # correct ring bond data 205: ok 8044 # correct ring bond data 205: ok 8045 # SSSR size matches reference 205: ok 8046 # correct SSSR count 205: ok 8047 # ring membership passed 205: ok 8048 # correct SSSR count 205: ok 8049 # ring membership passed 205: ok 8050 # correct SSSR count 205: ok 8051 # ring membership passed 205: ok 8052 # correct SSSR count 205: ok 8053 # ring membership passed 205: ok 8054 # correct SSSR count 205: ok 8055 # ring membership passed 205: ok 8056 # correct SSSR count 205: ok 8057 # ring membership passed 205: ok 8058 # correct SSSR count 205: ok 8059 # ring membership passed 205: ok 8060 # correct SSSR count 205: ok 8061 # ring membership passed 205: ok 8062 # correct SSSR count 205: ok 8063 # ring membership passed 205: ok 8064 # correct SSSR count 205: ok 8065 # ring membership passed 205: ok 8066 # correct SSSR count 205: ok 8067 # ring membership passed 205: ok 8068 # correct SSSR count 205: ok 8069 # ring membership passed 205: ok 8070 # correct SSSR count 205: ok 8071 # ring membership passed 205: ok 8072 # correct SSSR count 205: ok 8073 # ring membership passed 205: ok 8074 # correct SSSR count 205: ok 8075 # ring membership passed 205: ok 8076 # correct SSSR count 205: ok 8077 # ring membership passed 205: ok 8078 # correct SSSR count 205: ok 8079 # ring membership passed 205: ok 8080 # correct SSSR count 205: ok 8081 # ring membership passed 205: ok 8082 # correct SSSR count 205: ok 8083 # ring membership passed 205: ok 8084 # correct SSSR count 205: ok 8085 # ring membership passed 205: ok 8086 # correct SSSR count 205: ok 8087 # ring membership passed 205: ok 8088 # correct SSSR count 205: ok 8089 # ring membership passed 205: ok 8090 # correct SSSR count 205: ok 8091 # ring membership passed 205: ok 8092 # correct SSSR count 205: ok 8093 # ring membership passed 205: ok 8094 # correct ring bond data 205: ok 8095 # correct ring bond data 205: ok 8096 # correct ring bond data 205: ok 8097 # correct ring bond data 205: ok 8098 # correct ring bond data 205: ok 8099 # correct ring bond data 205: ok 8100 # correct ring bond data 205: ok 8101 # correct ring bond data 205: ok 8102 # correct ring bond data 205: ok 8103 # correct ring bond data 205: ok 8104 # correct ring bond data 205: ok 8105 # correct ring bond data 205: ok 8106 # correct ring bond data 205: ok 8107 # correct ring bond data 205: ok 8108 # correct ring bond data 205: ok 8109 # correct ring bond data 205: ok 8110 # correct ring bond data 205: ok 8111 # correct ring bond data 205: ok 8112 # correct ring bond data 205: ok 8113 # correct ring bond data 205: ok 8114 # correct ring bond data 205: ok 8115 # correct ring bond data 205: ok 8116 # correct ring bond data 205: ok 8117 # correct ring bond data 205: ok 8118 # correct ring bond data 205: ok 8119 # correct ring bond data 205: ok 8120 # SSSR size matches reference 205: ok 8121 # correct SSSR count 205: ok 8122 # ring membership passed 205: ok 8123 # correct SSSR count 205: ok 8124 # ring membership passed 205: ok 8125 # correct SSSR count 205: ok 8126 # ring membership passed 205: ok 8127 # correct SSSR count 205: ok 8128 # ring membership passed 205: ok 8129 # correct SSSR count 205: ok 8130 # ring membership passed 205: ok 8131 # correct SSSR count 205: ok 8132 # ring membership passed 205: ok 8133 # correct SSSR count 205: ok 8134 # ring membership passed 205: ok 8135 # correct SSSR count 205: ok 8136 # ring membership passed 205: ok 8137 # correct SSSR count 205: ok 8138 # ring membership passed 205: ok 8139 # correct SSSR count 205: ok 8140 # ring membership passed 205: ok 8141 # correct SSSR count 205: ok 8142 # ring membership passed 205: ok 8143 # correct SSSR count 205: ok 8144 # ring membership passed 205: ok 8145 # correct SSSR count 205: ok 8146 # ring membership passed 205: ok 8147 # correct SSSR count 205: ok 8148 # ring membership passed 205: ok 8149 # correct SSSR count 205: ok 8150 # ring membership passed 205: ok 8151 # correct SSSR count 205: ok 8152 # ring membership passed 205: ok 8153 # correct SSSR count 205: ok 8154 # ring membership passed 205: ok 8155 # correct SSSR count 205: ok 8156 # ring membership passed 205: ok 8157 # correct SSSR count 205: ok 8158 # ring membership passed 205: ok 8159 # correct SSSR count 205: ok 8160 # ring membership passed 205: ok 8161 # correct SSSR count 205: ok 8162 # ring membership passed 205: ok 8163 # correct SSSR count 205: ok 8164 # ring membership passed 205: ok 8165 # correct SSSR count 205: ok 8166 # ring membership passed 205: ok 8167 # correct SSSR count 205: ok 8168 # ring membership passed 205: ok 8169 # correct SSSR count 205: ok 8170 # ring membership passed 205: ok 8171 # correct ring bond data 205: ok 8172 # correct ring bond data 205: ok 8173 # correct ring bond data 205: ok 8174 # correct ring bond data 205: ok 8175 # correct ring bond data 205: ok 8176 # correct ring bond data 205: ok 8177 # correct ring bond data 205: ok 8178 # correct ring bond data 205: ok 8179 # correct ring bond data 205: ok 8180 # correct ring bond data 205: ok 8181 # correct ring bond data 205: ok 8182 # correct ring bond data 205: ok 8183 # correct ring bond data 205: ok 8184 # correct ring bond data 205: ok 8185 # correct ring bond data 205: ok 8186 # correct ring bond data 205: ok 8187 # correct ring bond data 205: ok 8188 # correct ring bond data 205: ok 8189 # correct ring bond data 205: ok 8190 # correct ring bond data 205: ok 8191 # correct ring bond data 205: ok 8192 # correct ring bond data 205: ok 8193 # correct ring bond data 205: ok 8194 # correct ring bond data 205: ok 8195 # SSSR size matches reference 205: ok 8196 # correct SSSR count 205: ok 8197 # ring membership passed 205: ok 8198 # correct SSSR count 205: ok 8199 # ring membership passed 205: ok 8200 # correct SSSR count 205: ok 8201 # ring membership passed 205: ok 8202 # correct SSSR count 205: ok 8203 # ring membership passed 205: ok 8204 # correct SSSR count 205: ok 8205 # ring membership passed 205: ok 8206 # correct SSSR count 205: ok 8207 # ring membership passed 205: ok 8208 # correct SSSR count 205: ok 8209 # ring membership passed 205: ok 8210 # correct SSSR count 205: ok 8211 # ring membership passed 205: ok 8212 # correct SSSR count 205: ok 8213 # ring membership passed 205: ok 8214 # correct SSSR count 205: ok 8215 # ring membership passed 205: ok 8216 # correct SSSR count 205: ok 8217 # ring membership passed 205: ok 8218 # correct SSSR count 205: ok 8219 # ring membership passed 205: ok 8220 # correct SSSR count 205: ok 8221 # ring membership passed 205: ok 8222 # correct SSSR count 205: ok 8223 # ring membership passed 205: ok 8224 # correct SSSR count 205: ok 8225 # ring membership passed 205: ok 8226 # correct SSSR count 205: ok 8227 # ring membership passed 205: ok 8228 # correct SSSR count 205: ok 8229 # ring membership passed 205: ok 8230 # correct SSSR count 205: ok 8231 # ring membership passed 205: ok 8232 # correct SSSR count 205: ok 8233 # ring membership passed 205: ok 8234 # correct SSSR count 205: ok 8235 # ring membership passed 205: ok 8236 # correct SSSR count 205: ok 8237 # ring membership passed 205: ok 8238 # correct SSSR count 205: ok 8239 # ring membership passed 205: ok 8240 # correct SSSR count 205: ok 8241 # ring membership passed 205: ok 8242 # correct ring bond data 205: ok 8243 # correct ring bond data 205: ok 8244 # correct ring bond data 205: ok 8245 # correct ring bond data 205: ok 8246 # correct ring bond data 205: ok 8247 # correct ring bond data 205: ok 8248 # correct ring bond data 205: ok 8249 # correct ring bond data 205: ok 8250 # correct ring bond data 205: ok 8251 # correct ring bond data 205: ok 8252 # correct ring bond data 205: ok 8253 # correct ring bond data 205: ok 8254 # correct ring bond data 205: ok 8255 # correct ring bond data 205: ok 8256 # correct ring bond data 205: ok 8257 # correct ring bond data 205: ok 8258 # correct ring bond data 205: ok 8259 # correct ring bond data 205: ok 8260 # correct ring bond data 205: ok 8261 # SSSR size matches reference 205: ok 8262 # correct SSSR count 205: ok 8263 # ring membership passed 205: ok 8264 # correct SSSR count 205: ok 8265 # ring membership passed 205: ok 8266 # correct SSSR count 205: ok 8267 # ring membership passed 205: ok 8268 # correct SSSR count 205: ok 8269 # ring membership passed 205: ok 8270 # correct SSSR count 205: ok 8271 # ring membership passed 205: ok 8272 # correct SSSR count 205: ok 8273 # ring membership passed 205: ok 8274 # correct SSSR count 205: ok 8275 # ring membership passed 205: ok 8276 # correct SSSR count 205: ok 8277 # ring membership passed 205: ok 8278 # correct SSSR count 205: ok 8279 # ring membership passed 205: ok 8280 # correct SSSR count 205: ok 8281 # ring membership passed 205: ok 8282 # correct SSSR count 205: ok 8283 # ring membership passed 205: ok 8284 # correct SSSR count 205: ok 8285 # ring membership passed 205: ok 8286 # correct SSSR count 205: ok 8287 # ring membership passed 205: ok 8288 # correct SSSR count 205: ok 8289 # ring membership passed 205: ok 8290 # correct SSSR count 205: ok 8291 # ring membership passed 205: ok 8292 # correct SSSR count 205: ok 8293 # ring membership passed 205: ok 8294 # correct SSSR count 205: ok 8295 # ring membership passed 205: ok 8296 # correct SSSR count 205: ok 8297 # ring membership passed 205: ok 8298 # correct ring bond data 205: ok 8299 # correct ring bond data 205: ok 8300 # correct ring bond data 205: ok 8301 # correct ring bond data 205: ok 8302 # correct ring bond data 205: ok 8303 # correct ring bond data 205: ok 8304 # correct ring bond data 205: ok 8305 # correct ring bond data 205: ok 8306 # correct ring bond data 205: ok 8307 # correct ring bond data 205: ok 8308 # correct ring bond data 205: ok 8309 # correct ring bond data 205: ok 8310 # correct ring bond data 205: ok 8311 # correct ring bond data 205: ok 8312 # correct ring bond data 205: ok 8313 # correct ring bond data 205: ok 8314 # correct ring bond data 205: ok 8315 # correct ring bond data 205: ok 8316 # correct ring bond data 205: ok 8317 # SSSR size matches reference 205: ok 8318 # correct SSSR count 205: ok 8319 # ring membership passed 205: ok 8320 # correct SSSR count 205: ok 8321 # ring membership passed 205: ok 8322 # correct SSSR count 205: ok 8323 # ring membership passed 205: ok 8324 # correct SSSR count 205: ok 8325 # ring membership passed 205: ok 8326 # correct SSSR count 205: ok 8327 # ring membership passed 205: ok 8328 # correct SSSR count 205: ok 8329 # ring membership passed 205: ok 8330 # correct SSSR count 205: ok 8331 # ring membership passed 205: ok 8332 # correct SSSR count 205: ok 8333 # ring membership passed 205: ok 8334 # correct SSSR count 205: ok 8335 # ring membership passed 205: ok 8336 # correct SSSR count 205: ok 8337 # ring membership passed 205: ok 8338 # correct SSSR count 205: ok 8339 # ring membership passed 205: ok 8340 # correct SSSR count 205: ok 8341 # ring membership passed 205: ok 8342 # correct SSSR count 205: ok 8343 # ring membership passed 205: ok 8344 # correct SSSR count 205: ok 8345 # ring membership passed 205: ok 8346 # correct SSSR count 205: ok 8347 # ring membership passed 205: ok 8348 # correct SSSR count 205: ok 8349 # ring membership passed 205: ok 8350 # correct SSSR count 205: ok 8351 # ring membership passed 205: ok 8352 # correct SSSR count 205: ok 8353 # ring membership passed 205: ok 8354 # correct ring bond data 205: ok 8355 # correct ring bond data 205: ok 8356 # correct ring bond data 205: ok 8357 # correct ring bond data 205: ok 8358 # correct ring bond data 205: ok 8359 # correct ring bond data 205: ok 8360 # correct ring bond data 205: ok 8361 # correct ring bond data 205: ok 8362 # correct ring bond data 205: ok 8363 # correct ring bond data 205: ok 8364 # correct ring bond data 205: ok 8365 # correct ring bond data 205: ok 8366 # correct ring bond data 205: ok 8367 # correct ring bond data 205: ok 8368 # correct ring bond data 205: ok 8369 # correct ring bond data 205: ok 8370 # correct ring bond data 205: ok 8371 # correct ring bond data 205: ok 8372 # correct ring bond data 205: ok 8373 # correct ring bond data 205: ok 8374 # correct ring bond data 205: ok 8375 # SSSR size matches reference 205: ok 8376 # correct SSSR count 205: ok 8377 # ring membership passed 205: ok 8378 # correct SSSR count 205: ok 8379 # ring membership passed 205: ok 8380 # correct SSSR count 205: ok 8381 # ring membership passed 205: ok 8382 # correct SSSR count 205: ok 8383 # ring membership passed 205: ok 8384 # correct SSSR count 205: ok 8385 # ring membership passed 205: ok 8386 # correct SSSR count 205: ok 8387 # ring membership passed 205: ok 8388 # correct SSSR count 205: ok 8389 # ring membership passed 205: ok 8390 # correct SSSR count 205: ok 8391 # ring membership passed 205: ok 8392 # correct SSSR count 205: ok 8393 # ring membership passed 205: ok 8394 # correct SSSR count 205: ok 8395 # ring membership passed 205: ok 8396 # correct SSSR count 205: ok 8397 # ring membership passed 205: ok 8398 # correct SSSR count 205: ok 8399 # ring membership passed 205: ok 8400 # correct SSSR count 205: ok 8401 # ring membership passed 205: ok 8402 # correct SSSR count 205: ok 8403 # ring membership passed 205: ok 8404 # correct SSSR count 205: ok 8405 # ring membership passed 205: ok 8406 # correct SSSR count 205: ok 8407 # ring membership passed 205: ok 8408 # correct SSSR count 205: ok 8409 # ring membership passed 205: ok 8410 # correct SSSR count 205: ok 8411 # ring membership passed 205: ok 8412 # correct SSSR count 205: ok 8413 # ring membership passed 205: ok 8414 # correct SSSR count 205: ok 8415 # ring membership passed 205: ok 8416 # correct ring bond data 205: ok 8417 # correct ring bond data 205: ok 8418 # correct ring bond data 205: ok 8419 # correct ring bond data 205: ok 8420 # correct ring bond data 205: ok 8421 # correct ring bond data 205: ok 8422 # correct ring bond data 205: ok 8423 # correct ring bond data 205: ok 8424 # correct ring bond data 205: ok 8425 # correct ring bond data 205: ok 8426 # correct ring bond data 205: ok 8427 # correct ring bond data 205: ok 8428 # correct ring bond data 205: ok 8429 # SSSR size matches reference 205: ok 8430 # correct SSSR count 205: ok 8431 # ring membership passed 205: ok 8432 # correct SSSR count 205: ok 8433 # ring membership passed 205: ok 8434 # correct SSSR count 205: ok 8435 # ring membership passed 205: ok 8436 # correct SSSR count 205: ok 8437 # ring membership passed 205: ok 8438 # correct SSSR count 205: ok 8439 # ring membership passed 205: ok 8440 # correct SSSR count 205: ok 8441 # ring membership passed 205: ok 8442 # correct SSSR count 205: ok 8443 # ring membership passed 205: ok 8444 # correct SSSR count 205: ok 8445 # ring membership passed 205: ok 8446 # correct SSSR count 205: ok 8447 # ring membership passed 205: ok 8448 # correct SSSR count 205: ok 8449 # ring membership passed 205: ok 8450 # correct SSSR count 205: ok 8451 # ring membership passed 205: ok 8452 # correct SSSR count 205: ok 8453 # ring membership passed 205: ok 8454 # correct SSSR count 205: ok 8455 # ring membership passed 205: ok 8456 # correct ring bond data 205: ok 8457 # correct ring bond data 205: ok 8458 # correct ring bond data 205: ok 8459 # correct ring bond data 205: ok 8460 # correct ring bond data 205: ok 8461 # correct ring bond data 205: ok 8462 # correct ring bond data 205: ok 8463 # correct ring bond data 205: ok 8464 # correct ring bond data 205: ok 8465 # correct ring bond data 205: ok 8466 # correct ring bond data 205: ok 8467 # correct ring bond data 205: ok 8468 # correct ring bond data 205: ok 8469 # correct ring bond data 205: ok 8470 # correct ring bond data 205: ok 8471 # correct ring bond data 205: ok 8472 # correct ring bond data 205: ok 8473 # correct ring bond data 205: ok 8474 # correct ring bond data 205: ok 8475 # SSSR size matches reference 205: ok 8476 # correct SSSR count 205: ok 8477 # ring membership passed 205: ok 8478 # correct SSSR count 205: ok 8479 # ring membership passed 205: ok 8480 # correct SSSR count 205: ok 8481 # ring membership passed 205: ok 8482 # correct SSSR count 205: ok 8483 # ring membership passed 205: ok 8484 # correct SSSR count 205: ok 8485 # ring membership passed 205: ok 8486 # correct SSSR count 205: ok 8487 # ring membership passed 205: ok 8488 # correct SSSR count 205: ok 8489 # ring membership passed 205: ok 8490 # correct SSSR count 205: ok 8491 # ring membership passed 205: ok 8492 # correct SSSR count 205: ok 8493 # ring membership passed 205: ok 8494 # correct SSSR count 205: ok 8495 # ring membership passed 205: ok 8496 # correct SSSR count 205: ok 8497 # ring membership passed 205: ok 8498 # correct SSSR count 205: ok 8499 # ring membership passed 205: ok 8500 # correct SSSR count 205: ok 8501 # ring membership passed 205: ok 8502 # correct SSSR count 205: ok 8503 # ring membership passed 205: ok 8504 # correct SSSR count 205: ok 8505 # ring membership passed 205: ok 8506 # correct SSSR count 205: ok 8507 # ring membership passed 205: ok 8508 # correct SSSR count 205: ok 8509 # ring membership passed 205: ok 8510 # correct SSSR count 205: ok 8511 # ring membership passed 205: ok 8512 # correct ring bond data 205: ok 8513 # correct ring bond data 205: ok 8514 # correct ring bond data 205: ok 8515 # correct ring bond data 205: ok 8516 # correct ring bond data 205: ok 8517 # correct ring bond data 205: ok 8518 # correct ring bond data 205: ok 8519 # correct ring bond data 205: ok 8520 # correct ring bond data 205: ok 8521 # correct ring bond data 205: ok 8522 # correct ring bond data 205: ok 8523 # correct ring bond data 205: ok 8524 # correct ring bond data 205: ok 8525 # correct ring bond data 205: ok 8526 # correct ring bond data 205: ok 8527 # correct ring bond data 205: ok 8528 # SSSR size matches reference 205: ok 8529 # correct SSSR count 205: ok 8530 # ring membership passed 205: ok 8531 # correct SSSR count 205: ok 8532 # ring membership passed 205: ok 8533 # correct SSSR count 205: ok 8534 # ring membership passed 205: ok 8535 # correct SSSR count 205: ok 8536 # ring membership passed 205: ok 8537 # correct SSSR count 205: ok 8538 # ring membership passed 205: ok 8539 # correct SSSR count 205: ok 8540 # ring membership passed 205: ok 8541 # correct SSSR count 205: ok 8542 # ring membership passed 205: ok 8543 # correct SSSR count 205: ok 8544 # ring membership passed 205: ok 8545 # correct SSSR count 205: ok 8546 # ring membership passed 205: ok 8547 # correct SSSR count 205: ok 8548 # ring membership passed 205: ok 8549 # correct SSSR count 205: ok 8550 # ring membership passed 205: ok 8551 # correct SSSR count 205: ok 8552 # ring membership passed 205: ok 8553 # correct SSSR count 205: ok 8554 # ring membership passed 205: ok 8555 # correct SSSR count 205: ok 8556 # ring membership passed 205: ok 8557 # correct SSSR count 205: ok 8558 # ring membership passed 205: ok 8559 # correct ring bond data 205: ok 8560 # correct ring bond data 205: ok 8561 # correct ring bond data 205: ok 8562 # correct ring bond data 205: ok 8563 # correct ring bond data 205: ok 8564 # correct ring bond data 205: ok 8565 # correct ring bond data 205: ok 8566 # correct ring bond data 205: ok 8567 # correct ring bond data 205: ok 8568 # correct ring bond data 205: ok 8569 # correct ring bond data 205: ok 8570 # correct ring bond data 205: ok 8571 # correct ring bond data 205: ok 8572 # correct ring bond data 205: ok 8573 # correct ring bond data 205: ok 8574 # correct ring bond data 205: ok 8575 # correct ring bond data 205: ok 8576 # correct ring bond data 205: ok 8577 # correct ring bond data 205: ok 8578 # SSSR size matches reference 205: ok 8579 # correct SSSR count 205: ok 8580 # ring membership passed 205: ok 8581 # correct SSSR count 205: ok 8582 # ring membership passed 205: ok 8583 # correct SSSR count 205: ok 8584 # ring membership passed 205: ok 8585 # correct SSSR count 205: ok 8586 # ring membership passed 205: ok 8587 # correct SSSR count 205: ok 8588 # ring membership passed 205: ok 8589 # correct SSSR count 205: ok 8590 # ring membership passed 205: ok 8591 # correct SSSR count 205: ok 8592 # ring membership passed 205: ok 8593 # correct SSSR count 205: ok 8594 # ring membership passed 205: ok 8595 # correct SSSR count 205: ok 8596 # ring membership passed 205: ok 8597 # correct SSSR count 205: ok 8598 # ring membership passed 205: ok 8599 # correct SSSR count 205: ok 8600 # ring membership passed 205: ok 8601 # correct SSSR count 205: ok 8602 # ring membership passed 205: ok 8603 # correct SSSR count 205: ok 8604 # ring membership passed 205: ok 8605 # correct SSSR count 205: ok 8606 # ring membership passed 205: ok 8607 # correct SSSR count 205: ok 8608 # ring membership passed 205: ok 8609 # correct SSSR count 205: ok 8610 # ring membership passed 205: ok 8611 # correct SSSR count 205: ok 8612 # ring membership passed 205: ok 8613 # correct SSSR count 205: ok 8614 # ring membership passed 205: ok 8615 # correct ring bond data 205: ok 8616 # correct ring bond data 205: ok 8617 # correct ring bond data 205: ok 8618 # correct ring bond data 205: ok 8619 # correct ring bond data 205: ok 8620 # correct ring bond data 205: ok 8621 # correct ring bond data 205: ok 8622 # correct ring bond data 205: ok 8623 # correct ring bond data 205: ok 8624 # correct ring bond data 205: ok 8625 # correct ring bond data 205: ok 8626 # correct ring bond data 205: ok 8627 # correct ring bond data 205: ok 8628 # correct ring bond data 205: ok 8629 # correct ring bond data 205: ok 8630 # correct ring bond data 205: ok 8631 # correct ring bond data 205: ok 8632 # correct ring bond data 205: ok 8633 # correct ring bond data 205: ok 8634 # correct ring bond data 205: ok 8635 # correct ring bond data 205: ok 8636 # correct ring bond data 205: ok 8637 # correct ring bond data 205: ok 8638 # correct ring bond data 205: ok 8639 # correct ring bond data 205: ok 8640 # correct ring bond data 205: ok 8641 # SSSR size matches reference 205: ok 8642 # correct SSSR count 205: ok 8643 # ring membership passed 205: ok 8644 # correct SSSR count 205: ok 8645 # ring membership passed 205: ok 8646 # correct SSSR count 205: ok 8647 # ring membership passed 205: ok 8648 # correct SSSR count 205: ok 8649 # ring membership passed 205: ok 8650 # correct SSSR count 205: ok 8651 # ring membership passed 205: ok 8652 # correct SSSR count 205: ok 8653 # ring membership passed 205: ok 8654 # correct SSSR count 205: ok 8655 # ring membership passed 205: ok 8656 # correct SSSR count 205: ok 8657 # ring membership passed 205: ok 8658 # correct SSSR count 205: ok 8659 # ring membership passed 205: ok 8660 # correct SSSR count 205: ok 8661 # ring membership passed 205: ok 8662 # correct SSSR count 205: ok 8663 # ring membership passed 205: ok 8664 # correct SSSR count 205: ok 8665 # ring membership passed 205: ok 8666 # correct SSSR count 205: ok 8667 # ring membership passed 205: ok 8668 # correct SSSR count 205: ok 8669 # ring membership passed 205: ok 8670 # correct SSSR count 205: ok 8671 # ring membership passed 205: ok 8672 # correct SSSR count 205: ok 8673 # ring membership passed 205: ok 8674 # correct SSSR count 205: ok 8675 # ring membership passed 205: ok 8676 # correct SSSR count 205: ok 8677 # ring membership passed 205: ok 8678 # correct SSSR count 205: ok 8679 # ring membership passed 205: ok 8680 # correct SSSR count 205: ok 8681 # ring membership passed 205: ok 8682 # correct SSSR count 205: ok 8683 # ring membership passed 205: ok 8684 # correct SSSR count 205: ok 8685 # ring membership passed 205: ok 8686 # correct SSSR count 205: ok 8687 # ring membership passed 205: ok 8688 # correct SSSR count 205: ok 8689 # ring membership passed 205: ok 8690 # correct ring bond data 205: ok 8691 # correct ring bond data 205: ok 8692 # correct ring bond data 205: ok 8693 # correct ring bond data 205: ok 8694 # correct ring bond data 205: ok 8695 # correct ring bond data 205: ok 8696 # correct ring bond data 205: ok 8697 # correct ring bond data 205: ok 8698 # correct ring bond data 205: ok 8699 # correct ring bond data 205: ok 8700 # correct ring bond data 205: ok 8701 # correct ring bond data 205: ok 8702 # correct ring bond data 205: ok 8703 # correct ring bond data 205: ok 8704 # correct ring bond data 205: ok 8705 # correct ring bond data 205: ok 8706 # correct ring bond data 205: ok 8707 # correct ring bond data 205: ok 8708 # correct ring bond data 205: ok 8709 # correct ring bond data 205: ok 8710 # correct ring bond data 205: ok 8711 # correct ring bond data 205: ok 8712 # correct ring bond data 205: ok 8713 # correct ring bond data 205: ok 8714 # correct ring bond data 205: ok 8715 # correct ring bond data 205: ok 8716 # correct ring bond data 205: ok 8717 # correct ring bond data 205: ok 8718 # correct ring bond data 205: ok 8719 # correct ring bond data 205: ok 8720 # correct ring bond data 205: ok 8721 # correct ring bond data 205: ok 8722 # correct ring bond data 205: ok 8723 # correct ring bond data 205: ok 8724 # SSSR size matches reference 205: ok 8725 # correct SSSR count 205: ok 8726 # ring membership passed 205: ok 8727 # correct SSSR count 205: ok 8728 # ring membership passed 205: ok 8729 # correct SSSR count 205: ok 8730 # ring membership passed 205: ok 8731 # correct SSSR count 205: ok 8732 # ring membership passed 205: ok 8733 # correct SSSR count 205: ok 8734 # ring membership passed 205: ok 8735 # correct SSSR count 205: ok 8736 # ring membership passed 205: ok 8737 # correct SSSR count 205: ok 8738 # ring membership passed 205: ok 8739 # correct SSSR count 205: ok 8740 # ring membership passed 205: ok 8741 # correct SSSR count 205: ok 8742 # ring membership passed 205: ok 8743 # correct SSSR count 205: ok 8744 # ring membership passed 205: ok 8745 # correct SSSR count 205: ok 8746 # ring membership passed 205: ok 8747 # correct SSSR count 205: ok 8748 # ring membership passed 205: ok 8749 # correct SSSR count 205: ok 8750 # ring membership passed 205: ok 8751 # correct SSSR count 205: ok 8752 # ring membership passed 205: ok 8753 # correct SSSR count 205: ok 8754 # ring membership passed 205: ok 8755 # correct SSSR count 205: ok 8756 # ring membership passed 205: ok 8757 # correct SSSR count 205: ok 8758 # ring membership passed 205: ok 8759 # correct SSSR count 205: ok 8760 # ring membership passed 205: ok 8761 # correct SSSR count 205: ok 8762 # ring membership passed 205: ok 8763 # correct SSSR count 205: ok 8764 # ring membership passed 205: ok 8765 # correct SSSR count 205: ok 8766 # ring membership passed 205: ok 8767 # correct SSSR count 205: ok 8768 # ring membership passed 205: ok 8769 # correct SSSR count 205: ok 8770 # ring membership passed 205: ok 8771 # correct SSSR count 205: ok 8772 # ring membership passed 205: ok 8773 # correct SSSR count 205: ok 8774 # ring membership passed 205: ok 8775 # correct SSSR count 205: ok 8776 # ring membership passed 205: ok 8777 # correct SSSR count 205: ok 8778 # ring membership passed 205: ok 8779 # correct SSSR count 205: ok 8780 # ring membership passed 205: ok 8781 # correct SSSR count 205: ok 8782 # ring membership passed 205: ok 8783 # correct SSSR count 205: ok 8784 # ring membership passed 205: ok 8785 # correct SSSR count 205: ok 8786 # ring membership passed 205: ok 8787 # correct SSSR count 205: ok 8788 # ring membership passed 205: ok 8789 # correct ring bond data 205: ok 8790 # correct ring bond data 205: ok 8791 # correct ring bond data 205: ok 8792 # correct ring bond data 205: ok 8793 # correct ring bond data 205: ok 8794 # correct ring bond data 205: ok 8795 # correct ring bond data 205: ok 8796 # correct ring bond data 205: ok 8797 # correct ring bond data 205: ok 8798 # correct ring bond data 205: ok 8799 # correct ring bond data 205: ok 8800 # correct ring bond data 205: ok 8801 # correct ring bond data 205: ok 8802 # correct ring bond data 205: ok 8803 # correct ring bond data 205: ok 8804 # correct ring bond data 205: ok 8805 # correct ring bond data 205: ok 8806 # correct ring bond data 205: ok 8807 # correct ring bond data 205: ok 8808 # correct ring bond data 205: ok 8809 # correct ring bond data 205: ok 8810 # correct ring bond data 205: ok 8811 # correct ring bond data 205: ok 8812 # correct ring bond data 205: ok 8813 # correct ring bond data 205: ok 8814 # correct ring bond data 205: ok 8815 # correct ring bond data 205: ok 8816 # correct ring bond data 205: ok 8817 # correct ring bond data 205: ok 8818 # correct ring bond data 205: ok 8819 # correct ring bond data 205: ok 8820 # SSSR size matches reference 205: ok 8821 # correct SSSR count 205: ok 8822 # ring membership passed 205: ok 8823 # correct SSSR count 205: ok 8824 # ring membership passed 205: ok 8825 # correct SSSR count 205: ok 8826 # ring membership passed 205: ok 8827 # correct SSSR count 205: ok 8828 # ring membership passed 205: ok 8829 # correct SSSR count 205: ok 8830 # ring membership passed 205: ok 8831 # correct SSSR count 205: ok 8832 # ring membership passed 205: ok 8833 # correct SSSR count 205: ok 8834 # ring membership passed 205: ok 8835 # correct SSSR count 205: ok 8836 # ring membership passed 205: ok 8837 # correct SSSR count 205: ok 8838 # ring membership passed 205: ok 8839 # correct SSSR count 205: ok 8840 # ring membership passed 205: ok 8841 # correct SSSR count 205: ok 8842 # ring membership passed 205: ok 8843 # correct SSSR count 205: ok 8844 # ring membership passed 205: ok 8845 # correct SSSR count 205: ok 8846 # ring membership passed 205: ok 8847 # correct SSSR count 205: ok 8848 # ring membership passed 205: ok 8849 # correct SSSR count 205: ok 8850 # ring membership passed 205: ok 8851 # correct SSSR count 205: ok 8852 # ring membership passed 205: ok 8853 # correct SSSR count 205: ok 8854 # ring membership passed 205: ok 8855 # correct SSSR count 205: ok 8856 # ring membership passed 205: ok 8857 # correct SSSR count 205: ok 8858 # ring membership passed 205: ok 8859 # correct SSSR count 205: ok 8860 # ring membership passed 205: ok 8861 # correct SSSR count 205: ok 8862 # ring membership passed 205: ok 8863 # correct SSSR count 205: ok 8864 # ring membership passed 205: ok 8865 # correct SSSR count 205: ok 8866 # ring membership passed 205: ok 8867 # correct SSSR count 205: ok 8868 # ring membership passed 205: ok 8869 # correct SSSR count 205: ok 8870 # ring membership passed 205: ok 8871 # correct SSSR count 205: ok 8872 # ring membership passed 205: ok 8873 # correct SSSR count 205: ok 8874 # ring membership passed 205: ok 8875 # correct SSSR count 205: ok 8876 # ring membership passed 205: ok 8877 # correct SSSR count 205: ok 8878 # ring membership passed 205: ok 8879 # correct ring bond data 205: ok 8880 # correct ring bond data 205: ok 8881 # correct ring bond data 205: ok 8882 # correct ring bond data 205: ok 8883 # correct ring bond data 205: ok 8884 # correct ring bond data 205: ok 8885 # correct ring bond data 205: ok 8886 # correct ring bond data 205: ok 8887 # correct ring bond data 205: ok 8888 # SSSR size matches reference 205: ok 8889 # correct SSSR count 205: ok 8890 # ring membership passed 205: ok 8891 # correct SSSR count 205: ok 8892 # ring membership passed 205: ok 8893 # correct SSSR count 205: ok 8894 # ring membership passed 205: ok 8895 # correct SSSR count 205: ok 8896 # ring membership passed 205: ok 8897 # correct SSSR count 205: ok 8898 # ring membership passed 205: ok 8899 # correct SSSR count 205: ok 8900 # ring membership passed 205: ok 8901 # correct SSSR count 205: ok 8902 # ring membership passed 205: ok 8903 # correct SSSR count 205: ok 8904 # ring membership passed 205: ok 8905 # correct SSSR count 205: ok 8906 # ring membership passed 205: ok 8907 # correct ring bond data 205: ok 8908 # correct ring bond data 205: ok 8909 # correct ring bond data 205: ok 8910 # correct ring bond data 205: ok 8911 # correct ring bond data 205: ok 8912 # correct ring bond data 205: ok 8913 # correct ring bond data 205: ok 8914 # correct ring bond data 205: ok 8915 # correct ring bond data 205: ok 8916 # correct ring bond data 205: ok 8917 # correct ring bond data 205: ok 8918 # correct ring bond data 205: ok 8919 # correct ring bond data 205: ok 8920 # correct ring bond data 205: ok 8921 # correct ring bond data 205: ok 8922 # correct ring bond data 205: ok 8923 # correct ring bond data 205: ok 8924 # correct ring bond data 205: ok 8925 # SSSR size matches reference 205: ok 8926 # correct SSSR count 205: ok 8927 # ring membership passed 205: ok 8928 # correct SSSR count 205: ok 8929 # ring membership passed 205: ok 8930 # correct SSSR count 205: ok 8931 # ring membership passed 205: ok 8932 # correct SSSR count 205: ok 8933 # ring membership passed 205: ok 8934 # correct SSSR count 205: ok 8935 # ring membership passed 205: ok 8936 # correct SSSR count 205: ok 8937 # ring membership passed 205: ok 8938 # correct SSSR count 205: ok 8939 # ring membership passed 205: ok 8940 # correct SSSR count 205: ok 8941 # ring membership passed 205: ok 8942 # correct SSSR count 205: ok 8943 # ring membership passed 205: ok 8944 # correct SSSR count 205: ok 8945 # ring membership passed 205: ok 8946 # correct SSSR count 205: ok 8947 # ring membership passed 205: ok 8948 # correct SSSR count 205: ok 8949 # ring membership passed 205: ok 8950 # correct SSSR count 205: ok 8951 # ring membership passed 205: ok 8952 # correct SSSR count 205: ok 8953 # ring membership passed 205: ok 8954 # correct SSSR count 205: ok 8955 # ring membership passed 205: ok 8956 # correct SSSR count 205: ok 8957 # ring membership passed 205: ok 8958 # correct SSSR count 205: ok 8959 # ring membership passed 205: ok 8960 # correct ring bond data 205: ok 8961 # correct ring bond data 205: ok 8962 # correct ring bond data 205: ok 8963 # correct ring bond data 205: ok 8964 # correct ring bond data 205: ok 8965 # correct ring bond data 205: ok 8966 # correct ring bond data 205: ok 8967 # correct ring bond data 205: ok 8968 # correct ring bond data 205: ok 8969 # correct ring bond data 205: ok 8970 # correct ring bond data 205: ok 8971 # correct ring bond data 205: ok 8972 # correct ring bond data 205: ok 8973 # correct ring bond data 205: ok 8974 # SSSR size matches reference 205: ok 8975 # correct SSSR count 205: ok 8976 # ring membership passed 205: ok 8977 # correct SSSR count 205: ok 8978 # ring membership passed 205: ok 8979 # correct SSSR count 205: ok 8980 # ring membership passed 205: ok 8981 # correct SSSR count 205: ok 8982 # ring membership passed 205: ok 8983 # correct SSSR count 205: ok 8984 # ring membership passed 205: ok 8985 # correct SSSR count 205: ok 8986 # ring membership passed 205: ok 8987 # correct SSSR count 205: ok 8988 # ring membership passed 205: ok 8989 # correct SSSR count 205: ok 8990 # ring membership passed 205: ok 8991 # correct SSSR count 205: ok 8992 # ring membership passed 205: ok 8993 # correct SSSR count 205: ok 8994 # ring membership passed 205: ok 8995 # correct SSSR count 205: ok 8996 # ring membership passed 205: ok 8997 # correct SSSR count 205: ok 8998 # ring membership passed 205: ok 8999 # correct SSSR count 205: ok 9000 # ring membership passed 205: ok 9001 # correct ring bond data 205: ok 9002 # correct ring bond data 205: ok 9003 # correct ring bond data 205: ok 9004 # correct ring bond data 205: ok 9005 # correct ring bond data 205: ok 9006 # correct ring bond data 205: ok 9007 # correct ring bond data 205: ok 9008 # correct ring bond data 205: ok 9009 # correct ring bond data 205: ok 9010 # correct ring bond data 205: ok 9011 # correct ring bond data 205: ok 9012 # correct ring bond data 205: ok 9013 # correct ring bond data 205: ok 9014 # correct ring bond data 205: ok 9015 # SSSR size matches reference 205: ok 9016 # correct SSSR count 205: ok 9017 # ring membership passed 205: ok 9018 # correct SSSR count 205: ok 9019 # ring membership passed 205: ok 9020 # correct SSSR count 205: ok 9021 # ring membership passed 205: ok 9022 # correct SSSR count 205: ok 9023 # ring membership passed 205: ok 9024 # correct SSSR count 205: ok 9025 # ring membership passed 205: ok 9026 # correct SSSR count 205: ok 9027 # ring membership passed 205: ok 9028 # correct SSSR count 205: ok 9029 # ring membership passed 205: ok 9030 # correct SSSR count 205: ok 9031 # ring membership passed 205: ok 9032 # correct SSSR count 205: ok 9033 # ring membership passed 205: ok 9034 # correct SSSR count 205: ok 9035 # ring membership passed 205: ok 9036 # correct SSSR count 205: ok 9037 # ring membership passed 205: ok 9038 # correct SSSR count 205: ok 9039 # ring membership passed 205: ok 9040 # correct SSSR count 205: ok 9041 # ring membership passed 205: ok 9042 # correct SSSR count 205: ok 9043 # ring membership passed 205: ok 9044 # correct ring bond data 205: ok 9045 # correct ring bond data 205: ok 9046 # correct ring bond data 205: ok 9047 # correct ring bond data 205: ok 9048 # correct ring bond data 205: ok 9049 # correct ring bond data 205: ok 9050 # correct ring bond data 205: ok 9051 # correct ring bond data 205: ok 9052 # correct ring bond data 205: ok 9053 # correct ring bond data 205: ok 9054 # correct ring bond data 205: ok 9055 # SSSR size matches reference 205: ok 9056 # correct SSSR count 205: ok 9057 # ring membership passed 205: ok 9058 # correct SSSR count 205: ok 9059 # ring membership passed 205: ok 9060 # correct SSSR count 205: ok 9061 # ring membership passed 205: ok 9062 # correct SSSR count 205: ok 9063 # ring membership passed 205: ok 9064 # correct SSSR count 205: ok 9065 # ring membership passed 205: ok 9066 # correct SSSR count 205: ok 9067 # ring membership passed 205: ok 9068 # correct SSSR count 205: ok 9069 # ring membership passed 205: ok 9070 # correct SSSR count 205: ok 9071 # ring membership passed 205: ok 9072 # correct SSSR count 205: ok 9073 # ring membership passed 205: ok 9074 # correct SSSR count 205: ok 9075 # ring membership passed 205: ok 9076 # correct SSSR count 205: ok 9077 # ring membership passed 205: ok 9078 # correct SSSR count 205: ok 9079 # ring membership passed 205: ok 9080 # correct ring bond data 205: ok 9081 # correct ring bond data 205: ok 9082 # correct ring bond data 205: ok 9083 # correct ring bond data 205: ok 9084 # correct ring bond data 205: ok 9085 # correct ring bond data 205: ok 9086 # correct ring bond data 205: ok 9087 # correct ring bond data 205: ok 9088 # correct ring bond data 205: ok 9089 # correct ring bond data 205: ok 9090 # correct ring bond data 205: ok 9091 # correct ring bond data 205: ok 9092 # correct ring bond data 205: ok 9093 # correct ring bond data 205: ok 9094 # correct ring bond data 205: ok 9095 # correct ring bond data 205: ok 9096 # correct ring bond data 205: ok 9097 # correct ring bond data 205: ok 9098 # correct ring bond data 205: ok 9099 # correct ring bond data 205: ok 9100 # correct ring bond data 205: ok 9101 # correct ring bond data 205: ok 9102 # correct ring bond data 205: ok 9103 # correct ring bond data 205: ok 9104 # correct ring bond data 205: ok 9105 # correct ring bond data 205: ok 9106 # correct ring bond data 205: ok 9107 # correct ring bond data 205: ok 9108 # correct ring bond data 205: ok 9109 # SSSR size matches reference 205: ok 9110 # correct SSSR count 205: ok 9111 # ring membership passed 205: ok 9112 # correct SSSR count 205: ok 9113 # ring membership passed 205: ok 9114 # correct SSSR count 205: ok 9115 # ring membership passed 205: ok 9116 # correct SSSR count 205: ok 9117 # ring membership passed 205: ok 9118 # correct SSSR count 205: ok 9119 # ring membership passed 205: ok 9120 # correct SSSR count 205: ok 9121 # ring membership passed 205: ok 9122 # correct SSSR count 205: ok 9123 # ring membership passed 205: ok 9124 # correct SSSR count 205: ok 9125 # ring membership passed 205: ok 9126 # correct SSSR count 205: ok 9127 # ring membership passed 205: ok 9128 # correct SSSR count 205: ok 9129 # ring membership passed 205: ok 9130 # correct SSSR count 205: ok 9131 # ring membership passed 205: ok 9132 # correct SSSR count 205: ok 9133 # ring membership passed 205: ok 9134 # correct SSSR count 205: ok 9135 # ring membership passed 205: ok 9136 # correct SSSR count 205: ok 9137 # ring membership passed 205: ok 9138 # correct SSSR count 205: ok 9139 # ring membership passed 205: ok 9140 # correct SSSR count 205: ok 9141 # ring membership passed 205: ok 9142 # correct SSSR count 205: ok 9143 # ring membership passed 205: ok 9144 # correct SSSR count 205: ok 9145 # ring membership passed 205: ok 9146 # correct SSSR count 205: ok 9147 # ring membership passed 205: ok 9148 # correct SSSR count 205: ok 9149 # ring membership passed 205: ok 9150 # correct SSSR count 205: ok 9151 # ring membership passed 205: ok 9152 # correct SSSR count 205: ok 9153 # ring membership passed 205: ok 9154 # correct SSSR count 205: ok 9155 # ring membership passed 205: ok 9156 # correct SSSR count 205: ok 9157 # ring membership passed 205: ok 9158 # correct SSSR count 205: ok 9159 # ring membership passed 205: ok 9160 # correct SSSR count 205: ok 9161 # ring membership passed 205: ok 9162 # correct SSSR count 205: ok 9163 # ring membership passed 205: ok 9164 # correct SSSR count 205: ok 9165 # ring membership passed 205: ok 9166 # correct ring bond data 205: ok 9167 # correct ring bond data 205: ok 9168 # correct ring bond data 205: ok 9169 # correct ring bond data 205: ok 9170 # correct ring bond data 205: ok 9171 # correct ring bond data 205: ok 9172 # correct ring bond data 205: ok 9173 # correct ring bond data 205: ok 9174 # correct ring bond data 205: ok 9175 # correct ring bond data 205: ok 9176 # correct ring bond data 205: ok 9177 # correct ring bond data 205: ok 9178 # correct ring bond data 205: ok 9179 # correct ring bond data 205: ok 9180 # correct ring bond data 205: ok 9181 # correct ring bond data 205: ok 9182 # correct ring bond data 205: ok 9183 # correct ring bond data 205: ok 9184 # correct ring bond data 205: ok 9185 # correct ring bond data 205: ok 9186 # correct ring bond data 205: ok 9187 # correct ring bond data 205: ok 9188 # correct ring bond data 205: ok 9189 # correct ring bond data 205: ok 9190 # correct ring bond data 205: ok 9191 # correct ring bond data 205: ok 9192 # correct ring bond data 205: ok 9193 # correct ring bond data 205: ok 9194 # correct ring bond data 205: ok 9195 # correct ring bond data 205: ok 9196 # correct ring bond data 205: ok 9197 # SSSR size matches reference 205: ok 9198 # correct SSSR count 205: ok 9199 # ring membership passed 205: ok 9200 # correct SSSR count 205: ok 9201 # ring membership passed 205: ok 9202 # correct SSSR count 205: ok 9203 # ring membership passed 205: ok 9204 # correct SSSR count 205: ok 9205 # ring membership passed 205: ok 9206 # correct SSSR count 205: ok 9207 # ring membership passed 205: ok 9208 # correct SSSR count 205: ok 9209 # ring membership passed 205: ok 9210 # correct SSSR count 205: ok 9211 # ring membership passed 205: ok 9212 # correct SSSR count 205: ok 9213 # ring membership passed 205: ok 9214 # correct SSSR count 205: ok 9215 # ring membership passed 205: ok 9216 # correct SSSR count 205: ok 9217 # ring membership passed 205: ok 9218 # correct SSSR count 205: ok 9219 # ring membership passed 205: ok 9220 # correct SSSR count 205: ok 9221 # ring membership passed 205: ok 9222 # correct SSSR count 205: ok 9223 # ring membership passed 205: ok 9224 # correct SSSR count 205: ok 9225 # ring membership passed 205: ok 9226 # correct SSSR count 205: ok 9227 # ring membership passed 205: ok 9228 # correct SSSR count 205: ok 9229 # ring membership passed 205: ok 9230 # correct SSSR count 205: ok 9231 # ring membership passed 205: ok 9232 # correct SSSR count 205: ok 9233 # ring membership passed 205: ok 9234 # correct SSSR count 205: ok 9235 # ring membership passed 205: ok 9236 # correct SSSR count 205: ok 9237 # ring membership passed 205: ok 9238 # correct SSSR count 205: ok 9239 # ring membership passed 205: ok 9240 # correct SSSR count 205: ok 9241 # ring membership passed 205: ok 9242 # correct SSSR count 205: ok 9243 # ring membership passed 205: ok 9244 # correct SSSR count 205: ok 9245 # ring membership passed 205: ok 9246 # correct SSSR count 205: ok 9247 # ring membership passed 205: ok 9248 # correct SSSR count 205: ok 9249 # ring membership passed 205: ok 9250 # correct SSSR count 205: ok 9251 # ring membership passed 205: ok 9252 # correct SSSR count 205: ok 9253 # ring membership passed 205: ok 9254 # correct ring bond data 205: ok 9255 # correct ring bond data 205: ok 9256 # correct ring bond data 205: ok 9257 # correct ring bond data 205: ok 9258 # correct ring bond data 205: ok 9259 # correct ring bond data 205: ok 9260 # correct ring bond data 205: ok 9261 # correct ring bond data 205: ok 9262 # correct ring bond data 205: ok 9263 # correct ring bond data 205: ok 9264 # correct ring bond data 205: ok 9265 # correct ring bond data 205: ok 9266 # correct ring bond data 205: ok 9267 # correct ring bond data 205: ok 9268 # correct ring bond data 205: ok 9269 # correct ring bond data 205: ok 9270 # correct ring bond data 205: ok 9271 # correct ring bond data 205: ok 9272 # correct ring bond data 205: ok 9273 # SSSR size matches reference 205: ok 9274 # correct SSSR count 205: ok 9275 # ring membership passed 205: ok 9276 # correct SSSR count 205: ok 9277 # ring membership passed 205: ok 9278 # correct SSSR count 205: ok 9279 # ring membership passed 205: ok 9280 # correct SSSR count 205: ok 9281 # ring membership passed 205: ok 9282 # correct SSSR count 205: ok 9283 # ring membership passed 205: ok 9284 # correct SSSR count 205: ok 9285 # ring membership passed 205: ok 9286 # correct SSSR count 205: ok 9287 # ring membership passed 205: ok 9288 # correct SSSR count 205: ok 9289 # ring membership passed 205: ok 9290 # correct SSSR count 205: ok 9291 # ring membership passed 205: ok 9292 # correct SSSR count 205: ok 9293 # ring membership passed 205: ok 9294 # correct SSSR count 205: ok 9295 # ring membership passed 205: ok 9296 # correct SSSR count 205: ok 9297 # ring membership passed 205: ok 9298 # correct SSSR count 205: ok 9299 # ring membership passed 205: ok 9300 # correct SSSR count 205: ok 9301 # ring membership passed 205: ok 9302 # correct SSSR count 205: ok 9303 # ring membership passed 205: ok 9304 # correct SSSR count 205: ok 9305 # ring membership passed 205: ok 9306 # correct SSSR count 205: ok 9307 # ring membership passed 205: ok 9308 # correct SSSR count 205: ok 9309 # ring membership passed 205: ok 9310 # correct SSSR count 205: ok 9311 # ring membership passed 205: ok 9312 # correct ring bond data 205: ok 9313 # correct ring bond data 205: ok 9314 # correct ring bond data 205: ok 9315 # correct ring bond data 205: ok 9316 # correct ring bond data 205: ok 9317 # correct ring bond data 205: ok 9318 # correct ring bond data 205: ok 9319 # correct ring bond data 205: ok 9320 # correct ring bond data 205: ok 9321 # correct ring bond data 205: ok 9322 # correct ring bond data 205: ok 9323 # correct ring bond data 205: ok 9324 # correct ring bond data 205: ok 9325 # correct ring bond data 205: ok 9326 # correct ring bond data 205: ok 9327 # correct ring bond data 205: ok 9328 # correct ring bond data 205: ok 9329 # correct ring bond data 205: ok 9330 # correct ring bond data 205: ok 9331 # correct ring bond data 205: ok 9332 # correct ring bond data 205: ok 9333 # correct ring bond data 205: ok 9334 # correct ring bond data 205: ok 9335 # correct ring bond data 205: ok 9336 # correct ring bond data 205: ok 9337 # SSSR size matches reference 205: ok 9338 # correct SSSR count 205: ok 9339 # ring membership passed 205: ok 9340 # correct SSSR count 205: ok 9341 # ring membership passed 205: ok 9342 # correct SSSR count 205: ok 9343 # ring membership passed 205: ok 9344 # correct SSSR count 205: ok 9345 # ring membership passed 205: ok 9346 # correct SSSR count 205: ok 9347 # ring membership passed 205: ok 9348 # correct SSSR count 205: ok 9349 # ring membership passed 205: ok 9350 # correct SSSR count 205: ok 9351 # ring membership passed 205: ok 9352 # correct SSSR count 205: ok 9353 # ring membership passed 205: ok 9354 # correct SSSR count 205: ok 9355 # ring membership passed 205: ok 9356 # correct SSSR count 205: ok 9357 # ring membership passed 205: ok 9358 # correct SSSR count 205: ok 9359 # ring membership passed 205: ok 9360 # correct SSSR count 205: ok 9361 # ring membership passed 205: ok 9362 # correct SSSR count 205: ok 9363 # ring membership passed 205: ok 9364 # correct SSSR count 205: ok 9365 # ring membership passed 205: ok 9366 # correct SSSR count 205: ok 9367 # ring membership passed 205: ok 9368 # correct SSSR count 205: ok 9369 # ring membership passed 205: ok 9370 # correct SSSR count 205: ok 9371 # ring membership passed 205: ok 9372 # correct SSSR count 205: ok 9373 # ring membership passed 205: ok 9374 # correct SSSR count 205: ok 9375 # ring membership passed 205: ok 9376 # correct SSSR count 205: ok 9377 # ring membership passed 205: ok 9378 # correct SSSR count 205: ok 9379 # ring membership passed 205: ok 9380 # correct SSSR count 205: ok 9381 # ring membership passed 205: ok 9382 # correct ring bond data 205: ok 9383 # correct ring bond data 205: ok 9384 # correct ring bond data 205: ok 9385 # correct ring bond data 205: ok 9386 # correct ring bond data 205: ok 9387 # correct ring bond data 205: ok 9388 # correct ring bond data 205: ok 9389 # correct ring bond data 205: ok 9390 # correct ring bond data 205: ok 9391 # correct ring bond data 205: ok 9392 # correct ring bond data 205: ok 9393 # correct ring bond data 205: ok 9394 # correct ring bond data 205: ok 9395 # correct ring bond data 205: ok 9396 # correct ring bond data 205: ok 9397 # correct ring bond data 205: ok 9398 # correct ring bond data 205: ok 9399 # correct ring bond data 205: ok 9400 # SSSR size matches reference 205: ok 9401 # correct SSSR count 205: ok 9402 # ring membership passed 205: ok 9403 # correct SSSR count 205: ok 9404 # ring membership passed 205: ok 9405 # correct SSSR count 205: ok 9406 # ring membership passed 205: ok 9407 # correct SSSR count 205: ok 9408 # ring membership passed 205: ok 9409 # correct SSSR count 205: ok 9410 # ring membership passed 205: ok 9411 # correct SSSR count 205: ok 9412 # ring membership passed 205: ok 9413 # correct SSSR count 205: ok 9414 # ring membership passed 205: ok 9415 # correct SSSR count 205: ok 9416 # ring membership passed 205: ok 9417 # correct SSSR count 205: ok 9418 # ring membership passed 205: ok 9419 # correct SSSR count 205: ok 9420 # ring membership passed 205: ok 9421 # correct SSSR count 205: ok 9422 # ring membership passed 205: ok 9423 # correct SSSR count 205: ok 9424 # ring membership passed 205: ok 9425 # correct SSSR count 205: ok 9426 # ring membership passed 205: ok 9427 # correct SSSR count 205: ok 9428 # ring membership passed 205: ok 9429 # correct SSSR count 205: ok 9430 # ring membership passed 205: ok 9431 # correct SSSR count 205: ok 9432 # ring membership passed 205: ok 9433 # correct SSSR count 205: ok 9434 # ring membership passed 205: ok 9435 # correct ring bond data 205: ok 9436 # correct ring bond data 205: ok 9437 # correct ring bond data 205: ok 9438 # correct ring bond data 205: ok 9439 # correct ring bond data 205: ok 9440 # correct ring bond data 205: ok 9441 # correct ring bond data 205: ok 9442 # correct ring bond data 205: ok 9443 # correct ring bond data 205: ok 9444 # correct ring bond data 205: ok 9445 # correct ring bond data 205: ok 9446 # correct ring bond data 205: ok 9447 # correct ring bond data 205: ok 9448 # correct ring bond data 205: ok 9449 # correct ring bond data 205: ok 9450 # correct ring bond data 205: ok 9451 # correct ring bond data 205: ok 9452 # correct ring bond data 205: ok 9453 # correct ring bond data 205: ok 9454 # correct ring bond data 205: ok 9455 # correct ring bond data 205: ok 9456 # correct ring bond data 205: ok 9457 # correct ring bond data 205: ok 9458 # correct ring bond data 205: ok 9459 # correct ring bond data 205: ok 9460 # correct ring bond data 205: ok 9461 # correct ring bond data 205: ok 9462 # SSSR size matches reference 205: ok 9463 # correct SSSR count 205: ok 9464 # ring membership passed 205: ok 9465 # correct SSSR count 205: ok 9466 # ring membership passed 205: ok 9467 # correct SSSR count 205: ok 9468 # ring membership passed 205: ok 9469 # correct SSSR count 205: ok 9470 # ring membership passed 205: ok 9471 # correct SSSR count 205: ok 9472 # ring membership passed 205: ok 9473 # correct SSSR count 205: ok 9474 # ring membership passed 205: ok 9475 # correct SSSR count 205: ok 9476 # ring membership passed 205: ok 9477 # correct SSSR count 205: ok 9478 # ring membership passed 205: ok 9479 # correct SSSR count 205: ok 9480 # ring membership passed 205: ok 9481 # correct SSSR count 205: ok 9482 # ring membership passed 205: ok 9483 # correct SSSR count 205: ok 9484 # ring membership passed 205: ok 9485 # correct SSSR count 205: ok 9486 # ring membership passed 205: ok 9487 # correct SSSR count 205: ok 9488 # ring membership passed 205: ok 9489 # correct SSSR count 205: ok 9490 # ring membership passed 205: ok 9491 # correct SSSR count 205: ok 9492 # ring membership passed 205: ok 9493 # correct SSSR count 205: ok 9494 # ring membership passed 205: ok 9495 # correct SSSR count 205: ok 9496 # ring membership passed 205: ok 9497 # correct SSSR count 205: ok 9498 # ring membership passed 205: ok 9499 # correct SSSR count 205: ok 9500 # ring membership passed 205: ok 9501 # correct SSSR count 205: ok 9502 # ring membership passed 205: ok 9503 # correct SSSR count 205: ok 9504 # ring membership passed 205: ok 9505 # correct SSSR count 205: ok 9506 # ring membership passed 205: ok 9507 # correct SSSR count 205: ok 9508 # ring membership passed 205: ok 9509 # correct SSSR count 205: ok 9510 # ring membership passed 205: ok 9511 # correct SSSR count 205: ok 9512 # ring membership passed 205: ok 9513 # correct ring bond data 205: ok 9514 # correct ring bond data 205: ok 9515 # correct ring bond data 205: ok 9516 # correct ring bond data 205: ok 9517 # correct ring bond data 205: ok 9518 # correct ring bond data 205: ok 9519 # correct ring bond data 205: ok 9520 # correct ring bond data 205: ok 9521 # correct ring bond data 205: ok 9522 # correct ring bond data 205: ok 9523 # correct ring bond data 205: ok 9524 # correct ring bond data 205: ok 9525 # correct ring bond data 205: ok 9526 # correct ring bond data 205: ok 9527 # correct ring bond data 205: ok 9528 # correct ring bond data 205: ok 9529 # correct ring bond data 205: ok 9530 # correct ring bond data 205: ok 9531 # correct ring bond data 205: ok 9532 # correct ring bond data 205: ok 9533 # correct ring bond data 205: ok 9534 # correct ring bond data 205: ok 9535 # correct ring bond data 205: ok 9536 # correct ring bond data 205: ok 9537 # SSSR size matches reference 205: ok 9538 # correct SSSR count 205: ok 9539 # ring membership passed 205: ok 9540 # correct SSSR count 205: ok 9541 # ring membership passed 205: ok 9542 # correct SSSR count 205: ok 9543 # ring membership passed 205: ok 9544 # correct SSSR count 205: ok 9545 # ring membership passed 205: ok 9546 # correct SSSR count 205: ok 9547 # ring membership passed 205: ok 9548 # correct SSSR count 205: ok 9549 # ring membership passed 205: ok 9550 # correct SSSR count 205: ok 9551 # ring membership passed 205: ok 9552 # correct SSSR count 205: ok 9553 # ring membership passed 205: ok 9554 # correct SSSR count 205: ok 9555 # ring membership passed 205: ok 9556 # correct SSSR count 205: ok 9557 # ring membership passed 205: ok 9558 # correct SSSR count 205: ok 9559 # ring membership passed 205: ok 9560 # correct SSSR count 205: ok 9561 # ring membership passed 205: ok 9562 # correct SSSR count 205: ok 9563 # ring membership passed 205: ok 9564 # correct SSSR count 205: ok 9565 # ring membership passed 205: ok 9566 # correct SSSR count 205: ok 9567 # ring membership passed 205: ok 9568 # correct SSSR count 205: ok 9569 # ring membership passed 205: ok 9570 # correct SSSR count 205: ok 9571 # ring membership passed 205: ok 9572 # correct SSSR count 205: ok 9573 # ring membership passed 205: ok 9574 # correct SSSR count 205: ok 9575 # ring membership passed 205: ok 9576 # correct SSSR count 205: ok 9577 # ring membership passed 205: ok 9578 # correct SSSR count 205: ok 9579 # ring membership passed 205: ok 9580 # correct SSSR count 205: ok 9581 # ring membership passed 205: ok 9582 # correct SSSR count 205: ok 9583 # ring membership passed 205: ok 9584 # correct ring bond data 205: ok 9585 # correct ring bond data 205: ok 9586 # correct ring bond data 205: ok 9587 # correct ring bond data 205: ok 9588 # correct ring bond data 205: ok 9589 # correct ring bond data 205: ok 9590 # correct ring bond data 205: ok 9591 # correct ring bond data 205: ok 9592 # correct ring bond data 205: ok 9593 # correct ring bond data 205: ok 9594 # correct ring bond data 205: ok 9595 # correct ring bond data 205: ok 9596 # correct ring bond data 205: ok 9597 # correct ring bond data 205: ok 9598 # correct ring bond data 205: ok 9599 # correct ring bond data 205: ok 9600 # correct ring bond data 205: ok 9601 # correct ring bond data 205: ok 9602 # correct ring bond data 205: ok 9603 # correct ring bond data 205: ok 9604 # correct ring bond data 205: ok 9605 # correct ring bond data 205: ok 9606 # correct ring bond data 205: ok 9607 # correct ring bond data 205: ok 9608 # SSSR size matches reference 205: ok 9609 # correct SSSR count 205: ok 9610 # ring membership passed 205: ok 9611 # correct SSSR count 205: ok 9612 # ring membership passed 205: ok 9613 # correct SSSR count 205: ok 9614 # ring membership passed 205: ok 9615 # correct SSSR count 205: ok 9616 # ring membership passed 205: ok 9617 # correct SSSR count 205: ok 9618 # ring membership passed 205: ok 9619 # correct SSSR count 205: ok 9620 # ring membership passed 205: ok 9621 # correct SSSR count 205: ok 9622 # ring membership passed 205: ok 9623 # correct SSSR count 205: ok 9624 # ring membership passed 205: ok 9625 # correct SSSR count 205: ok 9626 # ring membership passed 205: ok 9627 # correct SSSR count 205: ok 9628 # ring membership passed 205: ok 9629 # correct SSSR count 205: ok 9630 # ring membership passed 205: ok 9631 # correct SSSR count 205: ok 9632 # ring membership passed 205: ok 9633 # correct SSSR count 205: ok 9634 # ring membership passed 205: ok 9635 # correct SSSR count 205: ok 9636 # ring membership passed 205: ok 9637 # correct SSSR count 205: ok 9638 # ring membership passed 205: ok 9639 # correct SSSR count 205: ok 9640 # ring membership passed 205: ok 9641 # correct SSSR count 205: ok 9642 # ring membership passed 205: ok 9643 # correct SSSR count 205: ok 9644 # ring membership passed 205: ok 9645 # correct SSSR count 205: ok 9646 # ring membership passed 205: ok 9647 # correct SSSR count 205: ok 9648 # ring membership passed 205: ok 9649 # correct SSSR count 205: ok 9650 # ring membership passed 205: ok 9651 # correct SSSR count 205: ok 9652 # ring membership passed 205: ok 9653 # correct ring bond data 205: ok 9654 # correct ring bond data 205: ok 9655 # correct ring bond data 205: ok 9656 # correct ring bond data 205: ok 9657 # correct ring bond data 205: ok 9658 # correct ring bond data 205: ok 9659 # correct ring bond data 205: ok 9660 # correct ring bond data 205: ok 9661 # correct ring bond data 205: ok 9662 # correct ring bond data 205: ok 9663 # correct ring bond data 205: ok 9664 # correct ring bond data 205: ok 9665 # correct ring bond data 205: ok 9666 # correct ring bond data 205: ok 9667 # correct ring bond data 205: ok 9668 # correct ring bond data 205: ok 9669 # correct ring bond data 205: ok 9670 # correct ring bond data 205: ok 9671 # correct ring bond data 205: ok 9672 # correct ring bond data 205: ok 9673 # correct ring bond data 205: ok 9674 # correct ring bond data 205: ok 9675 # correct ring bond data 205: ok 9676 # correct ring bond data 205: ok 9677 # correct ring bond data 205: ok 9678 # correct ring bond data 205: ok 9679 # correct ring bond data 205: ok 9680 # correct ring bond data 205: ok 9681 # correct ring bond data 205: ok 9682 # SSSR size matches reference 205: ok 9683 # correct SSSR count 205: ok 9684 # ring membership passed 205: ok 9685 # correct SSSR count 205: ok 9686 # ring membership passed 205: ok 9687 # correct SSSR count 205: ok 9688 # ring membership passed 205: ok 9689 # correct SSSR count 205: ok 9690 # ring membership passed 205: ok 9691 # correct SSSR count 205: ok 9692 # ring membership passed 205: ok 9693 # correct SSSR count 205: ok 9694 # ring membership passed 205: ok 9695 # correct SSSR count 205: ok 9696 # ring membership passed 205: ok 9697 # correct SSSR count 205: ok 9698 # ring membership passed 205: ok 9699 # correct SSSR count 205: ok 9700 # ring membership passed 205: ok 9701 # correct SSSR count 205: ok 9702 # ring membership passed 205: ok 9703 # correct SSSR count 205: ok 9704 # ring membership passed 205: ok 9705 # correct SSSR count 205: ok 9706 # ring membership passed 205: ok 9707 # correct SSSR count 205: ok 9708 # ring membership passed 205: ok 9709 # correct SSSR count 205: ok 9710 # ring membership passed 205: ok 9711 # correct SSSR count 205: ok 9712 # ring membership passed 205: ok 9713 # correct SSSR count 205: ok 9714 # ring membership passed 205: ok 9715 # correct SSSR count 205: ok 9716 # ring membership passed 205: ok 9717 # correct SSSR count 205: ok 9718 # ring membership passed 205: ok 9719 # correct SSSR count 205: ok 9720 # ring membership passed 205: ok 9721 # correct SSSR count 205: ok 9722 # ring membership passed 205: ok 9723 # correct SSSR count 205: ok 9724 # ring membership passed 205: ok 9725 # correct SSSR count 205: ok 9726 # ring membership passed 205: ok 9727 # correct SSSR count 205: ok 9728 # ring membership passed 205: ok 9729 # correct SSSR count 205: ok 9730 # ring membership passed 205: ok 9731 # correct SSSR count 205: ok 9732 # ring membership passed 205: ok 9733 # correct SSSR count 205: ok 9734 # ring membership passed 205: ok 9735 # correct SSSR count 205: ok 9736 # ring membership passed 205: ok 9737 # correct ring bond data 205: ok 9738 # correct ring bond data 205: ok 9739 # correct ring bond data 205: ok 9740 # correct ring bond data 205: ok 9741 # correct ring bond data 205: ok 9742 # correct ring bond data 205: ok 9743 # correct ring bond data 205: ok 9744 # correct ring bond data 205: ok 9745 # correct ring bond data 205: ok 9746 # correct ring bond data 205: ok 9747 # correct ring bond data 205: ok 9748 # correct ring bond data 205: ok 9749 # correct ring bond data 205: ok 9750 # correct ring bond data 205: ok 9751 # correct ring bond data 205: ok 9752 # correct ring bond data 205: ok 9753 # correct ring bond data 205: ok 9754 # correct ring bond data 205: ok 9755 # correct ring bond data 205: ok 9756 # correct ring bond data 205: ok 9757 # correct ring bond data 205: ok 9758 # correct ring bond data 205: ok 9759 # correct ring bond data 205: ok 9760 # correct ring bond data 205: ok 9761 # correct ring bond data 205: ok 9762 # correct ring bond data 205: ok 9763 # correct ring bond data 205: ok 9764 # correct ring bond data 205: ok 9765 # correct ring bond data 205: ok 9766 # SSSR size matches reference 205: ok 9767 # correct SSSR count 205: ok 9768 # ring membership passed 205: ok 9769 # correct SSSR count 205: ok 9770 # ring membership passed 205: ok 9771 # correct SSSR count 205: ok 9772 # ring membership passed 205: ok 9773 # correct SSSR count 205: ok 9774 # ring membership passed 205: ok 9775 # correct SSSR count 205: ok 9776 # ring membership passed 205: ok 9777 # correct SSSR count 205: ok 9778 # ring membership passed 205: ok 9779 # correct SSSR count 205: ok 9780 # ring membership passed 205: ok 9781 # correct SSSR count 205: ok 9782 # ring membership passed 205: ok 9783 # correct SSSR count 205: ok 9784 # ring membership passed 205: ok 9785 # correct SSSR count 205: ok 9786 # ring membership passed 205: ok 9787 # correct SSSR count 205: ok 9788 # ring membership passed 205: ok 9789 # correct SSSR count 205: ok 9790 # ring membership passed 205: ok 9791 # correct SSSR count 205: ok 9792 # ring membership passed 205: ok 9793 # correct SSSR count 205: ok 9794 # ring membership passed 205: ok 9795 # correct SSSR count 205: ok 9796 # ring membership passed 205: ok 9797 # correct SSSR count 205: ok 9798 # ring membership passed 205: ok 9799 # correct SSSR count 205: ok 9800 # ring membership passed 205: ok 9801 # correct SSSR count 205: ok 9802 # ring membership passed 205: ok 9803 # correct SSSR count 205: ok 9804 # ring membership passed 205: ok 9805 # correct SSSR count 205: ok 9806 # ring membership passed 205: ok 9807 # correct SSSR count 205: ok 9808 # ring membership passed 205: ok 9809 # correct SSSR count 205: ok 9810 # ring membership passed 205: ok 9811 # correct SSSR count 205: ok 9812 # ring membership passed 205: ok 9813 # correct SSSR count 205: ok 9814 # ring membership passed 205: ok 9815 # correct SSSR count 205: ok 9816 # ring membership passed 205: ok 9817 # correct SSSR count 205: ok 9818 # ring membership passed 205: ok 9819 # correct SSSR count 205: ok 9820 # ring membership passed 205: ok 9821 # correct ring bond data 205: ok 9822 # correct ring bond data 205: ok 9823 # correct ring bond data 205: ok 9824 # correct ring bond data 205: ok 9825 # correct ring bond data 205: ok 9826 # correct ring bond data 205: ok 9827 # correct ring bond data 205: ok 9828 # correct ring bond data 205: ok 9829 # correct ring bond data 205: ok 9830 # correct ring bond data 205: ok 9831 # correct ring bond data 205: ok 9832 # correct ring bond data 205: ok 9833 # correct ring bond data 205: ok 9834 # correct ring bond data 205: ok 9835 # correct ring bond data 205: ok 9836 # correct ring bond data 205: ok 9837 # correct ring bond data 205: ok 9838 # SSSR size matches reference 205: ok 9839 # correct SSSR count 205: ok 9840 # ring membership passed 205: ok 9841 # correct SSSR count 205: ok 9842 # ring membership passed 205: ok 9843 # correct SSSR count 205: ok 9844 # ring membership passed 205: ok 9845 # correct SSSR count 205: ok 9846 # ring membership passed 205: ok 9847 # correct SSSR count 205: ok 9848 # ring membership passed 205: ok 9849 # correct SSSR count 205: ok 9850 # ring membership passed 205: ok 9851 # correct SSSR count 205: ok 9852 # ring membership passed 205: ok 9853 # correct SSSR count 205: ok 9854 # ring membership passed 205: ok 9855 # correct SSSR count 205: ok 9856 # ring membership passed 205: ok 9857 # correct SSSR count 205: ok 9858 # ring membership passed 205: ok 9859 # correct SSSR count 205: ok 9860 # ring membership passed 205: ok 9861 # correct SSSR count 205: ok 9862 # ring membership passed 205: ok 9863 # correct SSSR count 205: ok 9864 # ring membership passed 205: ok 9865 # correct SSSR count 205: ok 9866 # ring membership passed 205: ok 9867 # correct SSSR count 205: ok 9868 # ring membership passed 205: ok 9869 # correct SSSR count 205: ok 9870 # ring membership passed 205: ok 9871 # correct ring bond data 205: ok 9872 # correct ring bond data 205: ok 9873 # correct ring bond data 205: ok 9874 # correct ring bond data 205: ok 9875 # correct ring bond data 205: ok 9876 # correct ring bond data 205: ok 9877 # correct ring bond data 205: ok 9878 # correct ring bond data 205: ok 9879 # correct ring bond data 205: ok 9880 # correct ring bond data 205: ok 9881 # correct ring bond data 205: ok 9882 # correct ring bond data 205: ok 9883 # correct ring bond data 205: ok 9884 # correct ring bond data 205: ok 9885 # correct ring bond data 205: ok 9886 # correct ring bond data 205: ok 9887 # correct ring bond data 205: ok 9888 # correct ring bond data 205: ok 9889 # SSSR size matches reference 205: ok 9890 # correct SSSR count 205: ok 9891 # ring membership passed 205: ok 9892 # correct SSSR count 205: ok 9893 # ring membership passed 205: ok 9894 # correct SSSR count 205: ok 9895 # ring membership passed 205: ok 9896 # correct SSSR count 205: ok 9897 # ring membership passed 205: ok 9898 # correct SSSR count 205: ok 9899 # ring membership passed 205: ok 9900 # correct SSSR count 205: ok 9901 # ring membership passed 205: ok 9902 # correct SSSR count 205: ok 9903 # ring membership passed 205: ok 9904 # correct SSSR count 205: ok 9905 # ring membership passed 205: ok 9906 # correct SSSR count 205: ok 9907 # ring membership passed 205: ok 9908 # correct SSSR count 205: ok 9909 # ring membership passed 205: ok 9910 # correct SSSR count 205: ok 9911 # ring membership passed 205: ok 9912 # correct SSSR count 205: ok 9913 # ring membership passed 205: ok 9914 # correct SSSR count 205: ok 9915 # ring membership passed 205: ok 9916 # correct SSSR count 205: ok 9917 # ring membership passed 205: ok 9918 # correct SSSR count 205: ok 9919 # ring membership passed 205: ok 9920 # correct SSSR count 205: ok 9921 # ring membership passed 205: ok 9922 # correct SSSR count 205: ok 9923 # ring membership passed 205: ok 9924 # correct SSSR count 205: ok 9925 # ring membership passed 205: ok 9926 # correct ring bond data 205: ok 9927 # correct ring bond data 205: ok 9928 # correct ring bond data 205: ok 9929 # correct ring bond data 205: ok 9930 # correct ring bond data 205: ok 9931 # correct ring bond data 205: ok 9932 # correct ring bond data 205: ok 9933 # correct ring bond data 205: ok 9934 # correct ring bond data 205: ok 9935 # correct ring bond data 205: ok 9936 # correct ring bond data 205: ok 9937 # correct ring bond data 205: ok 9938 # correct ring bond data 205: ok 9939 # correct ring bond data 205: ok 9940 # correct ring bond data 205: ok 9941 # correct ring bond data 205: ok 9942 # correct ring bond data 205: ok 9943 # correct ring bond data 205: ok 9944 # SSSR size matches reference 205: ok 9945 # correct SSSR count 205: ok 9946 # ring membership passed 205: ok 9947 # correct SSSR count 205: ok 9948 # ring membership passed 205: ok 9949 # correct SSSR count 205: ok 9950 # ring membership passed 205: ok 9951 # correct SSSR count 205: ok 9952 # ring membership passed 205: ok 9953 # correct SSSR count 205: ok 9954 # ring membership passed 205: ok 9955 # correct SSSR count 205: ok 9956 # ring membership passed 205: ok 9957 # correct SSSR count 205: ok 9958 # ring membership passed 205: ok 9959 # correct SSSR count 205: ok 9960 # ring membership passed 205: ok 9961 # correct SSSR count 205: ok 9962 # ring membership passed 205: ok 9963 # correct SSSR count 205: ok 9964 # ring membership passed 205: ok 9965 # correct SSSR count 205: ok 9966 # ring membership passed 205: ok 9967 # correct SSSR count 205: ok 9968 # ring membership passed 205: ok 9969 # correct SSSR count 205: ok 9970 # ring membership passed 205: ok 9971 # correct SSSR count 205: ok 9972 # ring membership passed 205: ok 9973 # correct SSSR count 205: ok 9974 # ring membership passed 205: ok 9975 # correct SSSR count 205: ok 9976 # ring membership passed 205: ok 9977 # correct SSSR count 205: ok 9978 # ring membership passed 205: ok 9979 # correct SSSR count 205: ok 9980 # ring membership passed 205: ok 9981 # correct ring bond data 205: ok 9982 # correct ring bond data 205: ok 9983 # correct ring bond data 205: ok 9984 # correct ring bond data 205: ok 9985 # correct ring bond data 205: ok 9986 # correct ring bond data 205: ok 9987 # correct ring bond data 205: ok 9988 # correct ring bond data 205: ok 9989 # correct ring bond data 205: ok 9990 # correct ring bond data 205: ok 9991 # correct ring bond data 205: ok 9992 # correct ring bond data 205: ok 9993 # correct ring bond data 205: ok 9994 # correct ring bond data 205: ok 9995 # correct ring bond data 205: ok 9996 # correct ring bond data 205: ok 9997 # correct ring bond data 205: ok 9998 # correct ring bond data 205: ok 9999 # SSSR size matches reference 205: ok 10000 # correct SSSR count 205: ok 10001 # ring membership passed 205: ok 10002 # correct SSSR count 205: ok 10003 # ring membership passed 205: ok 10004 # correct SSSR count 205: ok 10005 # ring membership passed 205: ok 10006 # correct SSSR count 205: ok 10007 # ring membership passed 205: ok 10008 # correct SSSR count 205: ok 10009 # ring membership passed 205: ok 10010 # correct SSSR count 205: ok 10011 # ring membership passed 205: ok 10012 # correct SSSR count 205: ok 10013 # ring membership passed 205: ok 10014 # correct SSSR count 205: ok 10015 # ring membership passed 205: ok 10016 # correct SSSR count 205: ok 10017 # ring membership passed 205: ok 10018 # correct SSSR count 205: ok 10019 # ring membership passed 205: ok 10020 # correct SSSR count 205: ok 10021 # ring membership passed 205: ok 10022 # correct SSSR count 205: ok 10023 # ring membership passed 205: ok 10024 # correct SSSR count 205: ok 10025 # ring membership passed 205: ok 10026 # correct SSSR count 205: ok 10027 # ring membership passed 205: ok 10028 # correct SSSR count 205: ok 10029 # ring membership passed 205: ok 10030 # correct SSSR count 205: ok 10031 # ring membership passed 205: ok 10032 # correct SSSR count 205: ok 10033 # ring membership passed 205: ok 10034 # correct SSSR count 205: ok 10035 # ring membership passed 205: ok 10036 # correct ring bond data 205: ok 10037 # correct ring bond data 205: ok 10038 # correct ring bond data 205: ok 10039 # correct ring bond data 205: ok 10040 # correct ring bond data 205: ok 10041 # correct ring bond data 205: ok 10042 # correct ring bond data 205: ok 10043 # correct ring bond data 205: ok 10044 # correct ring bond data 205: ok 10045 # correct ring bond data 205: ok 10046 # correct ring bond data 205: ok 10047 # correct ring bond data 205: ok 10048 # correct ring bond data 205: ok 10049 # correct ring bond data 205: ok 10050 # correct ring bond data 205: ok 10051 # correct ring bond data 205: ok 10052 # correct ring bond data 205: ok 10053 # correct ring bond data 205: ok 10054 # correct ring bond data 205: ok 10055 # correct ring bond data 205: ok 10056 # correct ring bond data 205: ok 10057 # correct ring bond data 205: ok 10058 # correct ring bond data 205: ok 10059 # correct ring bond data 205: ok 10060 # correct ring bond data 205: ok 10061 # correct ring bond data 205: ok 10062 # correct ring bond data 205: ok 10063 # correct ring bond data 205: ok 10064 # correct ring bond data 205: ok 10065 # correct ring bond data 205: ok 10066 # correct ring bond data 205: ok 10067 # SSSR size matches reference 205: ok 10068 # correct SSSR count 205: ok 10069 # ring membership passed 205: ok 10070 # correct SSSR count 205: ok 10071 # ring membership passed 205: ok 10072 # correct SSSR count 205: ok 10073 # ring membership passed 205: ok 10074 # correct SSSR count 205: ok 10075 # ring membership passed 205: ok 10076 # correct SSSR count 205: ok 10077 # ring membership passed 205: ok 10078 # correct SSSR count 205: ok 10079 # ring membership passed 205: ok 10080 # correct SSSR count 205: ok 10081 # ring membership passed 205: ok 10082 # correct SSSR count 205: ok 10083 # ring membership passed 205: ok 10084 # correct SSSR count 205: ok 10085 # ring membership passed 205: ok 10086 # correct SSSR count 205: ok 10087 # ring membership passed 205: ok 10088 # correct SSSR count 205: ok 10089 # ring membership passed 205: ok 10090 # correct SSSR count 205: ok 10091 # ring membership passed 205: ok 10092 # correct SSSR count 205: ok 10093 # ring membership passed 205: ok 10094 # correct SSSR count 205: ok 10095 # ring membership passed 205: ok 10096 # correct SSSR count 205: ok 10097 # ring membership passed 205: ok 10098 # correct SSSR count 205: ok 10099 # ring membership passed 205: ok 10100 # correct SSSR count 205: ok 10101 # ring membership passed 205: ok 10102 # correct SSSR count 205: ok 10103 # ring membership passed 205: ok 10104 # correct SSSR count 205: ok 10105 # ring membership passed 205: ok 10106 # correct SSSR count 205: ok 10107 # ring membership passed 205: ok 10108 # correct SSSR count 205: ok 10109 # ring membership passed 205: ok 10110 # correct SSSR count 205: ok 10111 # ring membership passed 205: ok 10112 # correct SSSR count 205: ok 10113 # ring membership passed 205: ok 10114 # correct SSSR count 205: ok 10115 # ring membership passed 205: ok 10116 # correct SSSR count 205: ok 10117 # ring membership passed 205: ok 10118 # correct SSSR count 205: ok 10119 # ring membership passed 205: ok 10120 # correct SSSR count 205: ok 10121 # ring membership passed 205: ok 10122 # correct SSSR count 205: ok 10123 # ring membership passed 205: ok 10124 # correct ring bond data 205: ok 10125 # correct ring bond data 205: ok 10126 # correct ring bond data 205: ok 10127 # correct ring bond data 205: ok 10128 # correct ring bond data 205: ok 10129 # correct ring bond data 205: ok 10130 # correct ring bond data 205: ok 10131 # correct ring bond data 205: ok 10132 # correct ring bond data 205: ok 10133 # correct ring bond data 205: ok 10134 # SSSR size matches reference 205: ok 10135 # correct SSSR count 205: ok 10136 # ring membership passed 205: ok 10137 # correct SSSR count 205: ok 10138 # ring membership passed 205: ok 10139 # correct SSSR count 205: ok 10140 # ring membership passed 205: ok 10141 # correct SSSR count 205: ok 10142 # ring membership passed 205: ok 10143 # correct SSSR count 205: ok 10144 # ring membership passed 205: ok 10145 # correct SSSR count 205: ok 10146 # ring membership passed 205: ok 10147 # correct SSSR count 205: ok 10148 # ring membership passed 205: ok 10149 # correct SSSR count 205: ok 10150 # ring membership passed 205: ok 10151 # correct SSSR count 205: ok 10152 # ring membership passed 205: ok 10153 # correct SSSR count 205: ok 10154 # ring membership passed 205: ok 10155 # correct ring bond data 205: ok 10156 # correct ring bond data 205: ok 10157 # correct ring bond data 205: ok 10158 # correct ring bond data 205: ok 10159 # correct ring bond data 205: ok 10160 # correct ring bond data 205: ok 10161 # correct ring bond data 205: ok 10162 # correct ring bond data 205: ok 10163 # correct ring bond data 205: ok 10164 # correct ring bond data 205: ok 10165 # correct ring bond data 205: ok 10166 # correct ring bond data 205: ok 10167 # correct ring bond data 205: ok 10168 # correct ring bond data 205: ok 10169 # correct ring bond data 205: ok 10170 # correct ring bond data 205: ok 10171 # correct ring bond data 205: ok 10172 # correct ring bond data 205: ok 10173 # correct ring bond data 205: ok 10174 # correct ring bond data 205: ok 10175 # SSSR size matches reference 205: ok 10176 # correct SSSR count 205: ok 10177 # ring membership passed 205: ok 10178 # correct SSSR count 205: ok 10179 # ring membership passed 205: ok 10180 # correct SSSR count 205: ok 10181 # ring membership passed 205: ok 10182 # correct SSSR count 205: ok 10183 # ring membership passed 205: ok 10184 # correct SSSR count 205: ok 10185 # ring membership passed 205: ok 10186 # correct SSSR count 205: ok 10187 # ring membership passed 205: ok 10188 # correct SSSR count 205: ok 10189 # ring membership passed 205: ok 10190 # correct SSSR count 205: ok 10191 # ring membership passed 205: ok 10192 # correct SSSR count 205: ok 10193 # ring membership passed 205: ok 10194 # correct SSSR count 205: ok 10195 # ring membership passed 205: ok 10196 # correct SSSR count 205: ok 10197 # ring membership passed 205: ok 10198 # correct SSSR count 205: ok 10199 # ring membership passed 205: ok 10200 # correct SSSR count 205: ok 10201 # ring membership passed 205: ok 10202 # correct SSSR count 205: ok 10203 # ring membership passed 205: ok 10204 # correct SSSR count 205: ok 10205 # ring membership passed 205: ok 10206 # correct SSSR count 205: ok 10207 # ring membership passed 205: ok 10208 # correct SSSR count 205: ok 10209 # ring membership passed 205: ok 10210 # correct SSSR count 205: ok 10211 # ring membership passed 205: ok 10212 # correct SSSR count 205: ok 10213 # ring membership passed 205: ok 10214 # correct SSSR count 205: ok 10215 # ring membership passed 205: ok 10216 # correct ring bond data 205: ok 10217 # correct ring bond data 205: ok 10218 # correct ring bond data 205: ok 10219 # correct ring bond data 205: ok 10220 # correct ring bond data 205: ok 10221 # correct ring bond data 205: ok 10222 # correct ring bond data 205: ok 10223 # correct ring bond data 205: ok 10224 # correct ring bond data 205: ok 10225 # correct ring bond data 205: ok 10226 # correct ring bond data 205: ok 10227 # correct ring bond data 205: ok 10228 # correct ring bond data 205: ok 10229 # correct ring bond data 205: ok 10230 # correct ring bond data 205: ok 10231 # correct ring bond data 205: ok 10232 # correct ring bond data 205: ok 10233 # correct ring bond data 205: ok 10234 # correct ring bond data 205: ok 10235 # correct ring bond data 205: ok 10236 # correct ring bond data 205: ok 10237 # correct ring bond data 205: ok 10238 # correct ring bond data 205: ok 10239 # correct ring bond data 205: ok 10240 # correct ring bond data 205: ok 10241 # correct ring bond data 205: ok 10242 # correct ring bond data 205: ok 10243 # correct ring bond data 205: ok 10244 # correct ring bond data 205: ok 10245 # SSSR size matches reference 205: ok 10246 # correct SSSR count 205: ok 10247 # ring membership passed 205: ok 10248 # correct SSSR count 205: ok 10249 # ring membership passed 205: ok 10250 # correct SSSR count 205: ok 10251 # ring membership passed 205: ok 10252 # correct SSSR count 205: ok 10253 # ring membership passed 205: ok 10254 # correct SSSR count 205: ok 10255 # ring membership passed 205: ok 10256 # correct SSSR count 205: ok 10257 # ring membership passed 205: ok 10258 # correct SSSR count 205: ok 10259 # ring membership passed 205: ok 10260 # correct SSSR count 205: ok 10261 # ring membership passed 205: ok 10262 # correct SSSR count 205: ok 10263 # ring membership passed 205: ok 10264 # correct SSSR count 205: ok 10265 # ring membership passed 205: ok 10266 # correct SSSR count 205: ok 10267 # ring membership passed 205: ok 10268 # correct SSSR count 205: ok 10269 # ring membership passed 205: ok 10270 # correct SSSR count 205: ok 10271 # ring membership passed 205: ok 10272 # correct SSSR count 205: ok 10273 # ring membership passed 205: ok 10274 # correct SSSR count 205: ok 10275 # ring membership passed 205: ok 10276 # correct SSSR count 205: ok 10277 # ring membership passed 205: ok 10278 # correct SSSR count 205: ok 10279 # ring membership passed 205: ok 10280 # correct SSSR count 205: ok 10281 # ring membership passed 205: ok 10282 # correct SSSR count 205: ok 10283 # ring membership passed 205: ok 10284 # correct SSSR count 205: ok 10285 # ring membership passed 205: ok 10286 # correct SSSR count 205: ok 10287 # ring membership passed 205: ok 10288 # correct SSSR count 205: ok 10289 # ring membership passed 205: ok 10290 # correct SSSR count 205: ok 10291 # ring membership passed 205: ok 10292 # correct SSSR count 205: ok 10293 # ring membership passed 205: ok 10294 # correct SSSR count 205: ok 10295 # ring membership passed 205: ok 10296 # correct SSSR count 205: ok 10297 # ring membership passed 205: ok 10298 # correct ring bond data 205: ok 10299 # correct ring bond data 205: ok 10300 # correct ring bond data 205: ok 10301 # correct ring bond data 205: ok 10302 # correct ring bond data 205: ok 10303 # correct ring bond data 205: ok 10304 # correct ring bond data 205: ok 10305 # correct ring bond data 205: ok 10306 # correct ring bond data 205: ok 10307 # correct ring bond data 205: ok 10308 # correct ring bond data 205: ok 10309 # correct ring bond data 205: ok 10310 # correct ring bond data 205: ok 10311 # correct ring bond data 205: ok 10312 # correct ring bond data 205: ok 10313 # correct ring bond data 205: ok 10314 # SSSR size matches reference 205: ok 10315 # correct SSSR count 205: ok 10316 # ring membership passed 205: ok 10317 # correct SSSR count 205: ok 10318 # ring membership passed 205: ok 10319 # correct SSSR count 205: ok 10320 # ring membership passed 205: ok 10321 # correct SSSR count 205: ok 10322 # ring membership passed 205: ok 10323 # correct SSSR count 205: ok 10324 # ring membership passed 205: ok 10325 # correct SSSR count 205: ok 10326 # ring membership passed 205: ok 10327 # correct SSSR count 205: ok 10328 # ring membership passed 205: ok 10329 # correct SSSR count 205: ok 10330 # ring membership passed 205: ok 10331 # correct SSSR count 205: ok 10332 # ring membership passed 205: ok 10333 # correct SSSR count 205: ok 10334 # ring membership passed 205: ok 10335 # correct SSSR count 205: ok 10336 # ring membership passed 205: ok 10337 # correct SSSR count 205: ok 10338 # ring membership passed 205: ok 10339 # correct SSSR count 205: ok 10340 # ring membership passed 205: ok 10341 # correct SSSR count 205: ok 10342 # ring membership passed 205: ok 10343 # correct SSSR count 205: ok 10344 # ring membership passed 205: ok 10345 # correct ring bond data 205: ok 10346 # correct ring bond data 205: ok 10347 # correct ring bond data 205: ok 10348 # correct ring bond data 205: ok 10349 # correct ring bond data 205: ok 10350 # correct ring bond data 205: ok 10351 # correct ring bond data 205: ok 10352 # correct ring bond data 205: ok 10353 # correct ring bond data 205: ok 10354 # correct ring bond data 205: ok 10355 # correct ring bond data 205: ok 10356 # correct ring bond data 205: ok 10357 # correct ring bond data 205: ok 10358 # correct ring bond data 205: ok 10359 # correct ring bond data 205: ok 10360 # correct ring bond data 205: ok 10361 # correct ring bond data 205: ok 10362 # correct ring bond data 205: ok 10363 # correct ring bond data 205: ok 10364 # correct ring bond data 205: ok 10365 # correct ring bond data 205: ok 10366 # SSSR size matches reference 205: ok 10367 # correct SSSR count 205: ok 10368 # ring membership passed 205: ok 10369 # correct SSSR count 205: ok 10370 # ring membership passed 205: ok 10371 # correct SSSR count 205: ok 10372 # ring membership passed 205: ok 10373 # correct SSSR count 205: ok 10374 # ring membership passed 205: ok 10375 # correct SSSR count 205: ok 10376 # ring membership passed 205: ok 10377 # correct SSSR count 205: ok 10378 # ring membership passed 205: ok 10379 # correct SSSR count 205: ok 10380 # ring membership passed 205: ok 10381 # correct SSSR count 205: ok 10382 # ring membership passed 205: ok 10383 # correct SSSR count 205: ok 10384 # ring membership passed 205: ok 10385 # correct SSSR count 205: ok 10386 # ring membership passed 205: ok 10387 # correct SSSR count 205: ok 10388 # ring membership passed 205: ok 10389 # correct SSSR count 205: ok 10390 # ring membership passed 205: ok 10391 # correct SSSR count 205: ok 10392 # ring membership passed 205: ok 10393 # correct SSSR count 205: ok 10394 # ring membership passed 205: ok 10395 # correct SSSR count 205: ok 10396 # ring membership passed 205: ok 10397 # correct SSSR count 205: ok 10398 # ring membership passed 205: ok 10399 # correct SSSR count 205: ok 10400 # ring membership passed 205: ok 10401 # correct SSSR count 205: ok 10402 # ring membership passed 205: ok 10403 # correct SSSR count 205: ok 10404 # ring membership passed 205: ok 10405 # correct SSSR count 205: ok 10406 # ring membership passed 205: ok 10407 # correct ring bond data 205: ok 10408 # correct ring bond data 205: ok 10409 # correct ring bond data 205: ok 10410 # correct ring bond data 205: ok 10411 # correct ring bond data 205: ok 10412 # correct ring bond data 205: ok 10413 # correct ring bond data 205: ok 10414 # correct ring bond data 205: ok 10415 # correct ring bond data 205: ok 10416 # correct ring bond data 205: ok 10417 # correct ring bond data 205: ok 10418 # correct ring bond data 205: ok 10419 # correct ring bond data 205: ok 10420 # correct ring bond data 205: ok 10421 # correct ring bond data 205: ok 10422 # correct ring bond data 205: ok 10423 # correct ring bond data 205: ok 10424 # correct ring bond data 205: ok 10425 # correct ring bond data 205: ok 10426 # correct ring bond data 205: ok 10427 # correct ring bond data 205: ok 10428 # correct ring bond data 205: ok 10429 # correct ring bond data 205: ok 10430 # correct ring bond data 205: ok 10431 # correct ring bond data 205: ok 10432 # correct ring bond data 205: ok 10433 # correct ring bond data 205: ok 10434 # correct ring bond data 205: ok 10435 # SSSR size matches reference 205: ok 10436 # correct SSSR count 205: ok 10437 # ring membership passed 205: ok 10438 # correct SSSR count 205: ok 10439 # ring membership passed 205: ok 10440 # correct SSSR count 205: ok 10441 # ring membership passed 205: ok 10442 # correct SSSR count 205: ok 10443 # ring membership passed 205: ok 10444 # correct SSSR count 205: ok 10445 # ring membership passed 205: ok 10446 # correct SSSR count 205: ok 10447 # ring membership passed 205: ok 10448 # correct SSSR count 205: ok 10449 # ring membership passed 205: ok 10450 # correct SSSR count 205: ok 10451 # ring membership passed 205: ok 10452 # correct SSSR count 205: ok 10453 # ring membership passed 205: ok 10454 # correct SSSR count 205: ok 10455 # ring membership passed 205: ok 10456 # correct SSSR count 205: ok 10457 # ring membership passed 205: ok 10458 # correct SSSR count 205: ok 10459 # ring membership passed 205: ok 10460 # correct SSSR count 205: ok 10461 # ring membership passed 205: ok 10462 # correct SSSR count 205: ok 10463 # ring membership passed 205: ok 10464 # correct SSSR count 205: ok 10465 # ring membership passed 205: ok 10466 # correct SSSR count 205: ok 10467 # ring membership passed 205: ok 10468 # correct SSSR count 205: ok 10469 # ring membership passed 205: ok 10470 # correct SSSR count 205: ok 10471 # ring membership passed 205: ok 10472 # correct SSSR count 205: ok 10473 # ring membership passed 205: ok 10474 # correct SSSR count 205: ok 10475 # ring membership passed 205: ok 10476 # correct SSSR count 205: ok 10477 # ring membership passed 205: ok 10478 # correct SSSR count 205: ok 10479 # ring membership passed 205: ok 10480 # correct SSSR count 205: ok 10481 # ring membership passed 205: ok 10482 # correct SSSR count 205: ok 10483 # ring membership passed 205: ok 10484 # correct SSSR count 205: ok 10485 # ring membership passed 205: ok 10486 # correct SSSR count 205: ok 10487 # ring membership passed 205: ok 10488 # correct SSSR count 205: ok 10489 # ring membership passed 205: ok 10490 # correct ring bond data 205: ok 10491 # correct ring bond data 205: ok 10492 # correct ring bond data 205: ok 10493 # correct ring bond data 205: ok 10494 # correct ring bond data 205: ok 10495 # correct ring bond data 205: ok 10496 # correct ring bond data 205: ok 10497 # correct ring bond data 205: ok 10498 # correct ring bond data 205: ok 10499 # correct ring bond data 205: ok 10500 # correct ring bond data 205: ok 10501 # correct ring bond data 205: ok 10502 # correct ring bond data 205: ok 10503 # correct ring bond data 205: ok 10504 # correct ring bond data 205: ok 10505 # correct ring bond data 205: ok 10506 # correct ring bond data 205: ok 10507 # correct ring bond data 205: ok 10508 # correct ring bond data 205: ok 10509 # SSSR size matches reference 205: ok 10510 # correct SSSR count 205: ok 10511 # ring membership passed 205: ok 10512 # correct SSSR count 205: ok 10513 # ring membership passed 205: ok 10514 # correct SSSR count 205: ok 10515 # ring membership passed 205: ok 10516 # correct SSSR count 205: ok 10517 # ring membership passed 205: ok 10518 # correct SSSR count 205: ok 10519 # ring membership passed 205: ok 10520 # correct SSSR count 205: ok 10521 # ring membership passed 205: ok 10522 # correct SSSR count 205: ok 10523 # ring membership passed 205: ok 10524 # correct SSSR count 205: ok 10525 # ring membership passed 205: ok 10526 # correct SSSR count 205: ok 10527 # ring membership passed 205: ok 10528 # correct SSSR count 205: ok 10529 # ring membership passed 205: ok 10530 # correct SSSR count 205: ok 10531 # ring membership passed 205: ok 10532 # correct SSSR count 205: ok 10533 # ring membership passed 205: ok 10534 # correct SSSR count 205: ok 10535 # ring membership passed 205: ok 10536 # correct SSSR count 205: ok 10537 # ring membership passed 205: ok 10538 # correct SSSR count 205: ok 10539 # ring membership passed 205: ok 10540 # correct SSSR count 205: ok 10541 # ring membership passed 205: ok 10542 # correct SSSR count 205: ok 10543 # ring membership passed 205: ok 10544 # correct SSSR count 205: ok 10545 # ring membership passed 205: ok 10546 # correct ring bond data 205: ok 10547 # correct ring bond data 205: ok 10548 # correct ring bond data 205: ok 10549 # correct ring bond data 205: ok 10550 # correct ring bond data 205: ok 10551 # correct ring bond data 205: ok 10552 # correct ring bond data 205: ok 10553 # correct ring bond data 205: ok 10554 # correct ring bond data 205: ok 10555 # correct ring bond data 205: ok 10556 # correct ring bond data 205: ok 10557 # correct ring bond data 205: ok 10558 # correct ring bond data 205: ok 10559 # correct ring bond data 205: ok 10560 # correct ring bond data 205: ok 10561 # correct ring bond data 205: ok 10562 # correct ring bond data 205: ok 10563 # correct ring bond data 205: ok 10564 # correct ring bond data 205: ok 10565 # correct ring bond data 205: ok 10566 # correct ring bond data 205: ok 10567 # correct ring bond data 205: ok 10568 # correct ring bond data 205: ok 10569 # correct ring bond data 205: ok 10570 # correct ring bond data 205: ok 10571 # SSSR size matches reference 205: ok 10572 # correct SSSR count 205: ok 10573 # ring membership passed 205: ok 10574 # correct SSSR count 205: ok 10575 # ring membership passed 205: ok 10576 # correct SSSR count 205: ok 10577 # ring membership passed 205: ok 10578 # correct SSSR count 205: ok 10579 # ring membership passed 205: ok 10580 # correct SSSR count 205: ok 10581 # ring membership passed 205: ok 10582 # correct SSSR count 205: ok 10583 # ring membership passed 205: ok 10584 # correct SSSR count 205: ok 10585 # ring membership passed 205: ok 10586 # correct SSSR count 205: ok 10587 # ring membership passed 205: ok 10588 # correct SSSR count 205: ok 10589 # ring membership passed 205: ok 10590 # correct SSSR count 205: ok 10591 # ring membership passed 205: ok 10592 # correct SSSR count 205: ok 10593 # ring membership passed 205: ok 10594 # correct SSSR count 205: ok 10595 # ring membership passed 205: ok 10596 # correct SSSR count 205: ok 10597 # ring membership passed 205: ok 10598 # correct SSSR count 205: ok 10599 # ring membership passed 205: ok 10600 # correct SSSR count 205: ok 10601 # ring membership passed 205: ok 10602 # correct SSSR count 205: ok 10603 # ring membership passed 205: ok 10604 # correct SSSR count 205: ok 10605 # ring membership passed 205: ok 10606 # correct SSSR count 205: ok 10607 # ring membership passed 205: ok 10608 # correct SSSR count 205: ok 10609 # ring membership passed 205: ok 10610 # correct SSSR count 205: ok 10611 # ring membership passed 205: ok 10612 # correct SSSR count 205: ok 10613 # ring membership passed 205: ok 10614 # correct SSSR count 205: ok 10615 # ring membership passed 205: ok 10616 # correct SSSR count 205: ok 10617 # ring membership passed 205: ok 10618 # correct ring bond data 205: ok 10619 # correct ring bond data 205: ok 10620 # correct ring bond data 205: ok 10621 # correct ring bond data 205: ok 10622 # correct ring bond data 205: ok 10623 # correct ring bond data 205: ok 10624 # correct ring bond data 205: ok 10625 # correct ring bond data 205: ok 10626 # correct ring bond data 205: ok 10627 # correct ring bond data 205: ok 10628 # correct ring bond data 205: ok 10629 # correct ring bond data 205: ok 10630 # correct ring bond data 205: ok 10631 # correct ring bond data 205: ok 10632 # correct ring bond data 205: ok 10633 # correct ring bond data 205: ok 10634 # correct ring bond data 205: ok 10635 # correct ring bond data 205: ok 10636 # correct ring bond data 205: ok 10637 # correct ring bond data 205: ok 10638 # correct ring bond data 205: ok 10639 # correct ring bond data 205: ok 10640 # correct ring bond data 205: ok 10641 # correct ring bond data 205: ok 10642 # SSSR size matches reference 205: ok 10643 # correct SSSR count 205: ok 10644 # ring membership passed 205: ok 10645 # correct SSSR count 205: ok 10646 # ring membership passed 205: ok 10647 # correct SSSR count 205: ok 10648 # ring membership passed 205: ok 10649 # correct SSSR count 205: ok 10650 # ring membership passed 205: ok 10651 # correct SSSR count 205: ok 10652 # ring membership passed 205: ok 10653 # correct SSSR count 205: ok 10654 # ring membership passed 205: ok 10655 # correct SSSR count 205: ok 10656 # ring membership passed 205: ok 10657 # correct SSSR count 205: ok 10658 # ring membership passed 205: ok 10659 # correct SSSR count 205: ok 10660 # ring membership passed 205: ok 10661 # correct SSSR count 205: ok 10662 # ring membership passed 205: ok 10663 # correct SSSR count 205: ok 10664 # ring membership passed 205: ok 10665 # correct SSSR count 205: ok 10666 # ring membership passed 205: ok 10667 # correct SSSR count 205: ok 10668 # ring membership passed 205: ok 10669 # correct SSSR count 205: ok 10670 # ring membership passed 205: ok 10671 # correct SSSR count 205: ok 10672 # ring membership passed 205: ok 10673 # correct SSSR count 205: ok 10674 # ring membership passed 205: ok 10675 # correct SSSR count 205: ok 10676 # ring membership passed 205: ok 10677 # correct SSSR count 205: ok 10678 # ring membership passed 205: ok 10679 # correct SSSR count 205: ok 10680 # ring membership passed 205: ok 10681 # correct SSSR count 205: ok 10682 # ring membership passed 205: ok 10683 # correct SSSR count 205: ok 10684 # ring membership passed 205: ok 10685 # correct SSSR count 205: ok 10686 # ring membership passed 205: ok 10687 # correct ring bond data 205: ok 10688 # correct ring bond data 205: ok 10689 # correct ring bond data 205: ok 10690 # correct ring bond data 205: ok 10691 # correct ring bond data 205: ok 10692 # correct ring bond data 205: ok 10693 # correct ring bond data 205: ok 10694 # correct ring bond data 205: ok 10695 # correct ring bond data 205: ok 10696 # correct ring bond data 205: ok 10697 # correct ring bond data 205: ok 10698 # correct ring bond data 205: ok 10699 # correct ring bond data 205: ok 10700 # correct ring bond data 205: ok 10701 # correct ring bond data 205: ok 10702 # correct ring bond data 205: ok 10703 # correct ring bond data 205: ok 10704 # correct ring bond data 205: ok 10705 # correct ring bond data 205: ok 10706 # SSSR size matches reference 205: ok 10707 # correct SSSR count 205: ok 10708 # ring membership passed 205: ok 10709 # correct SSSR count 205: ok 10710 # ring membership passed 205: ok 10711 # correct SSSR count 205: ok 10712 # ring membership passed 205: ok 10713 # correct SSSR count 205: ok 10714 # ring membership passed 205: ok 10715 # correct SSSR count 205: ok 10716 # ring membership passed 205: ok 10717 # correct SSSR count 205: ok 10718 # ring membership passed 205: ok 10719 # correct SSSR count 205: ok 10720 # ring membership passed 205: ok 10721 # correct SSSR count 205: ok 10722 # ring membership passed 205: ok 10723 # correct SSSR count 205: ok 10724 # ring membership passed 205: ok 10725 # correct SSSR count 205: ok 10726 # ring membership passed 205: ok 10727 # correct SSSR count 205: ok 10728 # ring membership passed 205: ok 10729 # correct SSSR count 205: ok 10730 # ring membership passed 205: ok 10731 # correct SSSR count 205: ok 10732 # ring membership passed 205: ok 10733 # correct SSSR count 205: ok 10734 # ring membership passed 205: ok 10735 # correct SSSR count 205: ok 10736 # ring membership passed 205: ok 10737 # correct SSSR count 205: ok 10738 # ring membership passed 205: ok 10739 # correct SSSR count 205: ok 10740 # ring membership passed 205: ok 10741 # correct SSSR count 205: ok 10742 # ring membership passed 205: ok 10743 # correct SSSR count 205: ok 10744 # ring membership passed 205: ok 10745 # correct ring bond data 205: ok 10746 # correct ring bond data 205: ok 10747 # correct ring bond data 205: ok 10748 # correct ring bond data 205: ok 10749 # correct ring bond data 205: ok 10750 # correct ring bond data 205: ok 10751 # correct ring bond data 205: ok 10752 # correct ring bond data 205: ok 10753 # correct ring bond data 205: ok 10754 # correct ring bond data 205: ok 10755 # correct ring bond data 205: ok 10756 # correct ring bond data 205: ok 10757 # correct ring bond data 205: ok 10758 # correct ring bond data 205: ok 10759 # correct ring bond data 205: ok 10760 # correct ring bond data 205: ok 10761 # SSSR size matches reference 205: ok 10762 # correct SSSR count 205: ok 10763 # ring membership passed 205: ok 10764 # correct SSSR count 205: ok 10765 # ring membership passed 205: ok 10766 # correct SSSR count 205: ok 10767 # ring membership passed 205: ok 10768 # correct SSSR count 205: ok 10769 # ring membership passed 205: ok 10770 # correct SSSR count 205: ok 10771 # ring membership passed 205: ok 10772 # correct SSSR count 205: ok 10773 # ring membership passed 205: ok 10774 # correct SSSR count 205: ok 10775 # ring membership passed 205: ok 10776 # correct SSSR count 205: ok 10777 # ring membership passed 205: ok 10778 # correct SSSR count 205: ok 10779 # ring membership passed 205: ok 10780 # correct SSSR count 205: ok 10781 # ring membership passed 205: ok 10782 # correct SSSR count 205: ok 10783 # ring membership passed 205: ok 10784 # correct SSSR count 205: ok 10785 # ring membership passed 205: ok 10786 # correct SSSR count 205: ok 10787 # ring membership passed 205: ok 10788 # correct SSSR count 205: ok 10789 # ring membership passed 205: ok 10790 # correct SSSR count 205: ok 10791 # ring membership passed 205: ok 10792 # correct ring bond data 205: ok 10793 # correct ring bond data 205: ok 10794 # correct ring bond data 205: ok 10795 # correct ring bond data 205: ok 10796 # correct ring bond data 205: ok 10797 # correct ring bond data 205: ok 10798 # correct ring bond data 205: ok 10799 # correct ring bond data 205: ok 10800 # correct ring bond data 205: ok 10801 # correct ring bond data 205: ok 10802 # correct ring bond data 205: ok 10803 # correct ring bond data 205: ok 10804 # correct ring bond data 205: ok 10805 # correct ring bond data 205: ok 10806 # correct ring bond data 205: ok 10807 # SSSR size matches reference 205: ok 10808 # correct SSSR count 205: ok 10809 # ring membership passed 205: ok 10810 # correct SSSR count 205: ok 10811 # ring membership passed 205: ok 10812 # correct SSSR count 205: ok 10813 # ring membership passed 205: ok 10814 # correct SSSR count 205: ok 10815 # ring membership passed 205: ok 10816 # correct SSSR count 205: ok 10817 # ring membership passed 205: ok 10818 # correct SSSR count 205: ok 10819 # ring membership passed 205: ok 10820 # correct SSSR count 205: ok 10821 # ring membership passed 205: ok 10822 # correct SSSR count 205: ok 10823 # ring membership passed 205: ok 10824 # correct SSSR count 205: ok 10825 # ring membership passed 205: ok 10826 # correct SSSR count 205: ok 10827 # ring membership passed 205: ok 10828 # correct SSSR count 205: ok 10829 # ring membership passed 205: ok 10830 # correct SSSR count 205: ok 10831 # ring membership passed 205: ok 10832 # correct SSSR count 205: ok 10833 # ring membership passed 205: ok 10834 # correct SSSR count 205: ok 10835 # ring membership passed 205: ok 10836 # correct ring bond data 205: ok 10837 # correct ring bond data 205: ok 10838 # correct ring bond data 205: ok 10839 # correct ring bond data 205: ok 10840 # correct ring bond data 205: ok 10841 # correct ring bond data 205: ok 10842 # correct ring bond data 205: ok 10843 # correct ring bond data 205: ok 10844 # correct ring bond data 205: ok 10845 # correct ring bond data 205: ok 10846 # correct ring bond data 205: ok 10847 # correct ring bond data 205: ok 10848 # correct ring bond data 205: ok 10849 # correct ring bond data 205: ok 10850 # correct ring bond data 205: ok 10851 # correct ring bond data 205: ok 10852 # SSSR size matches reference 205: ok 10853 # correct SSSR count 205: ok 10854 # ring membership passed 205: ok 10855 # correct SSSR count 205: ok 10856 # ring membership passed 205: ok 10857 # correct SSSR count 205: ok 10858 # ring membership passed 205: ok 10859 # correct SSSR count 205: ok 10860 # ring membership passed 205: ok 10861 # correct SSSR count 205: ok 10862 # ring membership passed 205: ok 10863 # correct SSSR count 205: ok 10864 # ring membership passed 205: ok 10865 # correct SSSR count 205: ok 10866 # ring membership passed 205: ok 10867 # correct SSSR count 205: ok 10868 # ring membership passed 205: ok 10869 # correct SSSR count 205: ok 10870 # ring membership passed 205: ok 10871 # correct SSSR count 205: ok 10872 # ring membership passed 205: ok 10873 # correct SSSR count 205: ok 10874 # ring membership passed 205: ok 10875 # correct SSSR count 205: ok 10876 # ring membership passed 205: ok 10877 # correct SSSR count 205: ok 10878 # ring membership passed 205: ok 10879 # correct SSSR count 205: ok 10880 # ring membership passed 205: ok 10881 # correct SSSR count 205: ok 10882 # ring membership passed 205: ok 10883 # correct ring bond data 205: ok 10884 # correct ring bond data 205: ok 10885 # correct ring bond data 205: ok 10886 # correct ring bond data 205: ok 10887 # correct ring bond data 205: ok 10888 # correct ring bond data 205: ok 10889 # correct ring bond data 205: ok 10890 # correct ring bond data 205: ok 10891 # correct ring bond data 205: ok 10892 # correct ring bond data 205: ok 10893 # correct ring bond data 205: ok 10894 # correct ring bond data 205: ok 10895 # correct ring bond data 205: ok 10896 # correct ring bond data 205: ok 10897 # correct ring bond data 205: ok 10898 # correct ring bond data 205: ok 10899 # correct ring bond data 205: ok 10900 # correct ring bond data 205: ok 10901 # SSSR size matches reference 205: ok 10902 # correct SSSR count 205: ok 10903 # ring membership passed 205: ok 10904 # correct SSSR count 205: ok 10905 # ring membership passed 205: ok 10906 # correct SSSR count 205: ok 10907 # ring membership passed 205: ok 10908 # correct SSSR count 205: ok 10909 # ring membership passed 205: ok 10910 # correct SSSR count 205: ok 10911 # ring membership passed 205: ok 10912 # correct SSSR count 205: ok 10913 # ring membership passed 205: ok 10914 # correct SSSR count 205: ok 10915 # ring membership passed 205: ok 10916 # correct SSSR count 205: ok 10917 # ring membership passed 205: ok 10918 # correct SSSR count 205: ok 10919 # ring membership passed 205: ok 10920 # correct SSSR count 205: ok 10921 # ring membership passed 205: ok 10922 # correct SSSR count 205: ok 10923 # ring membership passed 205: ok 10924 # correct SSSR count 205: ok 10925 # ring membership passed 205: ok 10926 # correct SSSR count 205: ok 10927 # ring membership passed 205: ok 10928 # correct SSSR count 205: ok 10929 # ring membership passed 205: ok 10930 # correct SSSR count 205: ok 10931 # ring membership passed 205: ok 10932 # correct SSSR count 205: ok 10933 # ring membership passed 205: ok 10934 # correct SSSR count 205: ok 10935 # ring membership passed 205: ok 10936 # correct ring bond data 205: ok 10937 # correct ring bond data 205: ok 10938 # correct ring bond data 205: ok 10939 # correct ring bond data 205: ok 10940 # correct ring bond data 205: ok 10941 # correct ring bond data 205: ok 10942 # correct ring bond data 205: ok 10943 # correct ring bond data 205: ok 10944 # correct ring bond data 205: ok 10945 # correct ring bond data 205: ok 10946 # correct ring bond data 205: ok 10947 # correct ring bond data 205: ok 10948 # correct ring bond data 205: ok 10949 # correct ring bond data 205: ok 10950 # correct ring bond data 205: ok 10951 # correct ring bond data 205: ok 10952 # correct ring bond data 205: ok 10953 # correct ring bond data 205: ok 10954 # correct ring bond data 205: ok 10955 # correct ring bond data 205: ok 10956 # correct ring bond data 205: ok 10957 # correct ring bond data 205: ok 10958 # correct ring bond data 205: ok 10959 # correct ring bond data 205: ok 10960 # correct ring bond data 205: ok 10961 # correct ring bond data 205: ok 10962 # correct ring bond data 205: ok 10963 # correct ring bond data 205: ok 10964 # correct ring bond data 205: ok 10965 # correct ring bond data 205: ok 10966 # correct ring bond data 205: ok 10967 # correct ring bond data 205: ok 10968 # correct ring bond data 205: ok 10969 # correct ring bond data 205: ok 10970 # correct ring bond data 205: ok 10971 # correct ring bond data 205: ok 10972 # correct ring bond data 205: ok 10973 # correct ring bond data 205: ok 10974 # SSSR size matches reference 205: ok 10975 # correct SSSR count 205: ok 10976 # ring membership passed 205: ok 10977 # correct SSSR count 205: ok 10978 # ring membership passed 205: ok 10979 # correct SSSR count 205: ok 10980 # ring membership passed 205: ok 10981 # correct SSSR count 205: ok 10982 # ring membership passed 205: ok 10983 # correct SSSR count 205: ok 10984 # ring membership passed 205: ok 10985 # correct SSSR count 205: ok 10986 # ring membership passed 205: ok 10987 # correct SSSR count 205: ok 10988 # ring membership passed 205: ok 10989 # correct SSSR count 205: ok 10990 # ring membership passed 205: ok 10991 # correct SSSR count 205: ok 10992 # ring membership passed 205: ok 10993 # correct SSSR count 205: ok 10994 # ring membership passed 205: ok 10995 # correct SSSR count 205: ok 10996 # ring membership passed 205: ok 10997 # correct SSSR count 205: ok 10998 # ring membership passed 205: ok 10999 # correct SSSR count 205: ok 11000 # ring membership passed 205: ok 11001 # correct SSSR count 205: ok 11002 # ring membership passed 205: ok 11003 # correct SSSR count 205: ok 11004 # ring membership passed 205: ok 11005 # correct SSSR count 205: ok 11006 # ring membership passed 205: ok 11007 # correct SSSR count 205: ok 11008 # ring membership passed 205: ok 11009 # correct SSSR count 205: ok 11010 # ring membership passed 205: ok 11011 # correct SSSR count 205: ok 11012 # ring membership passed 205: ok 11013 # correct SSSR count 205: ok 11014 # ring membership passed 205: ok 11015 # correct SSSR count 205: ok 11016 # ring membership passed 205: ok 11017 # correct SSSR count 205: ok 11018 # ring membership passed 205: ok 11019 # correct SSSR count 205: ok 11020 # ring membership passed 205: ok 11021 # correct SSSR count 205: ok 11022 # ring membership passed 205: ok 11023 # correct SSSR count 205: ok 11024 # ring membership passed 205: ok 11025 # correct SSSR count 205: ok 11026 # ring membership passed 205: ok 11027 # correct SSSR count 205: ok 11028 # ring membership passed 205: ok 11029 # correct SSSR count 205: ok 11030 # ring membership passed 205: ok 11031 # correct SSSR count 205: ok 11032 # ring membership passed 205: ok 11033 # correct SSSR count 205: ok 11034 # ring membership passed 205: ok 11035 # correct SSSR count 205: ok 11036 # ring membership passed 205: ok 11037 # correct SSSR count 205: ok 11038 # ring membership passed 205: ok 11039 # correct SSSR count 205: ok 11040 # ring membership passed 205: ok 11041 # correct SSSR count 205: ok 11042 # ring membership passed 205: ok 11043 # correct SSSR count 205: ok 11044 # ring membership passed 205: ok 11045 # correct SSSR count 205: ok 11046 # ring membership passed 205: ok 11047 # correct ring bond data 205: ok 11048 # correct ring bond data 205: ok 11049 # correct ring bond data 205: ok 11050 # correct ring bond data 205: ok 11051 # correct ring bond data 205: ok 11052 # correct ring bond data 205: ok 11053 # correct ring bond data 205: ok 11054 # correct ring bond data 205: ok 11055 # correct ring bond data 205: ok 11056 # correct ring bond data 205: ok 11057 # correct ring bond data 205: ok 11058 # correct ring bond data 205: ok 11059 # correct ring bond data 205: ok 11060 # correct ring bond data 205: ok 11061 # correct ring bond data 205: ok 11062 # SSSR size matches reference 205: ok 11063 # correct SSSR count 205: ok 11064 # ring membership passed 205: ok 11065 # correct SSSR count 205: ok 11066 # ring membership passed 205: ok 11067 # correct SSSR count 205: ok 11068 # ring membership passed 205: ok 11069 # correct SSSR count 205: ok 11070 # ring membership passed 205: ok 11071 # correct SSSR count 205: ok 11072 # ring membership passed 205: ok 11073 # correct SSSR count 205: ok 11074 # ring membership passed 205: ok 11075 # correct SSSR count 205: ok 11076 # ring membership passed 205: ok 11077 # correct SSSR count 205: ok 11078 # ring membership passed 205: ok 11079 # correct SSSR count 205: ok 11080 # ring membership passed 205: ok 11081 # correct SSSR count 205: ok 11082 # ring membership passed 205: ok 11083 # correct SSSR count 205: ok 11084 # ring membership passed 205: ok 11085 # correct SSSR count 205: ok 11086 # ring membership passed 205: ok 11087 # correct SSSR count 205: ok 11088 # ring membership passed 205: ok 11089 # correct SSSR count 205: ok 11090 # ring membership passed 205: ok 11091 # correct ring bond data 205: ok 11092 # correct ring bond data 205: ok 11093 # correct ring bond data 205: ok 11094 # correct ring bond data 205: ok 11095 # correct ring bond data 205: ok 11096 # correct ring bond data 205: ok 11097 # correct ring bond data 205: ok 11098 # correct ring bond data 205: ok 11099 # correct ring bond data 205: ok 11100 # correct ring bond data 205: ok 11101 # correct ring bond data 205: ok 11102 # correct ring bond data 205: ok 11103 # correct ring bond data 205: ok 11104 # correct ring bond data 205: ok 11105 # correct ring bond data 205: ok 11106 # correct ring bond data 205: ok 11107 # correct ring bond data 205: ok 11108 # correct ring bond data 205: ok 11109 # correct ring bond data 205: ok 11110 # correct ring bond data 205: ok 11111 # correct ring bond data 205: ok 11112 # correct ring bond data 205: ok 11113 # correct ring bond data 205: ok 11114 # correct ring bond data 205: ok 11115 # correct ring bond data 205: ok 11116 # SSSR size matches reference 205: ok 11117 # correct SSSR count 205: ok 11118 # ring membership passed 205: ok 11119 # correct SSSR count 205: ok 11120 # ring membership passed 205: ok 11121 # correct SSSR count 205: ok 11122 # ring membership passed 205: ok 11123 # correct SSSR count 205: ok 11124 # ring membership passed 205: ok 11125 # correct SSSR count 205: ok 11126 # ring membership passed 205: ok 11127 # correct SSSR count 205: ok 11128 # ring membership passed 205: ok 11129 # correct SSSR count 205: ok 11130 # ring membership passed 205: ok 11131 # correct SSSR count 205: ok 11132 # ring membership passed 205: ok 11133 # correct SSSR count 205: ok 11134 # ring membership passed 205: ok 11135 # correct SSSR count 205: ok 11136 # ring membership passed 205: ok 11137 # correct SSSR count 205: ok 11138 # ring membership passed 205: ok 11139 # correct SSSR count 205: ok 11140 # ring membership passed 205: ok 11141 # correct SSSR count 205: ok 11142 # ring membership passed 205: ok 11143 # correct SSSR count 205: ok 11144 # ring membership passed 205: ok 11145 # correct SSSR count 205: ok 11146 # ring membership passed 205: ok 11147 # correct SSSR count 205: ok 11148 # ring membership passed 205: ok 11149 # correct SSSR count 205: ok 11150 # ring membership passed 205: ok 11151 # correct SSSR count 205: ok 11152 # ring membership passed 205: ok 11153 # correct SSSR count 205: ok 11154 # ring membership passed 205: ok 11155 # correct SSSR count 205: ok 11156 # ring membership passed 205: ok 11157 # correct SSSR count 205: ok 11158 # ring membership passed 205: ok 11159 # correct SSSR count 205: ok 11160 # ring membership passed 205: ok 11161 # correct SSSR count 205: ok 11162 # ring membership passed 205: ok 11163 # correct ring bond data 205: ok 11164 # correct ring bond data 205: ok 11165 # correct ring bond data 205: ok 11166 # correct ring bond data 205: ok 11167 # correct ring bond data 205: ok 11168 # correct ring bond data 205: ok 11169 # correct ring bond data 205: ok 11170 # correct ring bond data 205: ok 11171 # correct ring bond data 205: ok 11172 # correct ring bond data 205: ok 11173 # correct ring bond data 205: ok 11174 # correct ring bond data 205: ok 11175 # correct ring bond data 205: ok 11176 # correct ring bond data 205: ok 11177 # correct ring bond data 205: ok 11178 # correct ring bond data 205: ok 11179 # correct ring bond data 205: ok 11180 # correct ring bond data 205: ok 11181 # correct ring bond data 205: ok 11182 # correct ring bond data 205: ok 11183 # SSSR size matches reference 205: ok 11184 # correct SSSR count 205: ok 11185 # ring membership passed 205: ok 11186 # correct SSSR count 205: ok 11187 # ring membership passed 205: ok 11188 # correct SSSR count 205: ok 11189 # ring membership passed 205: ok 11190 # correct SSSR count 205: ok 11191 # ring membership passed 205: ok 11192 # correct SSSR count 205: ok 11193 # ring membership passed 205: ok 11194 # correct SSSR count 205: ok 11195 # ring membership passed 205: ok 11196 # correct SSSR count 205: ok 11197 # ring membership passed 205: ok 11198 # correct SSSR count 205: ok 11199 # ring membership passed 205: ok 11200 # correct SSSR count 205: ok 11201 # ring membership passed 205: ok 11202 # correct SSSR count 205: ok 11203 # ring membership passed 205: ok 11204 # correct SSSR count 205: ok 11205 # ring membership passed 205: ok 11206 # correct SSSR count 205: ok 11207 # ring membership passed 205: ok 11208 # correct SSSR count 205: ok 11209 # ring membership passed 205: ok 11210 # correct SSSR count 205: ok 11211 # ring membership passed 205: ok 11212 # correct SSSR count 205: ok 11213 # ring membership passed 205: ok 11214 # correct SSSR count 205: ok 11215 # ring membership passed 205: ok 11216 # correct SSSR count 205: ok 11217 # ring membership passed 205: ok 11218 # correct SSSR count 205: ok 11219 # ring membership passed 205: ok 11220 # correct ring bond data 205: ok 11221 # correct ring bond data 205: ok 11222 # correct ring bond data 205: ok 11223 # correct ring bond data 205: ok 11224 # correct ring bond data 205: ok 11225 # correct ring bond data 205: ok 11226 # correct ring bond data 205: ok 11227 # correct ring bond data 205: ok 11228 # correct ring bond data 205: ok 11229 # correct ring bond data 205: ok 11230 # correct ring bond data 205: ok 11231 # correct ring bond data 205: ok 11232 # correct ring bond data 205: ok 11233 # correct ring bond data 205: ok 11234 # correct ring bond data 205: ok 11235 # correct ring bond data 205: ok 11236 # correct ring bond data 205: ok 11237 # correct ring bond data 205: ok 11238 # correct ring bond data 205: ok 11239 # correct ring bond data 205: ok 11240 # SSSR size matches reference 205: ok 11241 # correct SSSR count 205: ok 11242 # ring membership passed 205: ok 11243 # correct SSSR count 205: ok 11244 # ring membership passed 205: ok 11245 # correct SSSR count 205: ok 11246 # ring membership passed 205: ok 11247 # correct SSSR count 205: ok 11248 # ring membership passed 205: ok 11249 # correct SSSR count 205: ok 11250 # ring membership passed 205: ok 11251 # correct SSSR count 205: ok 11252 # ring membership passed 205: ok 11253 # correct SSSR count 205: ok 11254 # ring membership passed 205: ok 11255 # correct SSSR count 205: ok 11256 # ring membership passed 205: ok 11257 # correct SSSR count 205: ok 11258 # ring membership passed 205: ok 11259 # correct SSSR count 205: ok 11260 # ring membership passed 205: ok 11261 # correct SSSR count 205: ok 11262 # ring membership passed 205: ok 11263 # correct SSSR count 205: ok 11264 # ring membership passed 205: ok 11265 # correct SSSR count 205: ok 11266 # ring membership passed 205: ok 11267 # correct SSSR count 205: ok 11268 # ring membership passed 205: ok 11269 # correct SSSR count 205: ok 11270 # ring membership passed 205: ok 11271 # correct SSSR count 205: ok 11272 # ring membership passed 205: ok 11273 # correct SSSR count 205: ok 11274 # ring membership passed 205: ok 11275 # correct SSSR count 205: ok 11276 # ring membership passed 205: ok 11277 # correct ring bond data 205: ok 11278 # correct ring bond data 205: ok 11279 # correct ring bond data 205: ok 11280 # correct ring bond data 205: ok 11281 # correct ring bond data 205: ok 11282 # correct ring bond data 205: ok 11283 # correct ring bond data 205: ok 11284 # correct ring bond data 205: ok 11285 # correct ring bond data 205: ok 11286 # correct ring bond data 205: ok 11287 # correct ring bond data 205: ok 11288 # correct ring bond data 205: ok 11289 # correct ring bond data 205: ok 11290 # correct ring bond data 205: ok 11291 # correct ring bond data 205: ok 11292 # correct ring bond data 205: ok 11293 # correct ring bond data 205: ok 11294 # SSSR size matches reference 205: ok 11295 # correct SSSR count 205: ok 11296 # ring membership passed 205: ok 11297 # correct SSSR count 205: ok 11298 # ring membership passed 205: ok 11299 # correct SSSR count 205: ok 11300 # ring membership passed 205: ok 11301 # correct SSSR count 205: ok 11302 # ring membership passed 205: ok 11303 # correct SSSR count 205: ok 11304 # ring membership passed 205: ok 11305 # correct SSSR count 205: ok 11306 # ring membership passed 205: ok 11307 # correct SSSR count 205: ok 11308 # ring membership passed 205: ok 11309 # correct SSSR count 205: ok 11310 # ring membership passed 205: ok 11311 # correct SSSR count 205: ok 11312 # ring membership passed 205: ok 11313 # correct SSSR count 205: ok 11314 # ring membership passed 205: ok 11315 # correct SSSR count 205: ok 11316 # ring membership passed 205: ok 11317 # correct SSSR count 205: ok 11318 # ring membership passed 205: ok 11319 # correct SSSR count 205: ok 11320 # ring membership passed 205: ok 11321 # correct SSSR count 205: ok 11322 # ring membership passed 205: ok 11323 # correct SSSR count 205: ok 11324 # ring membership passed 205: ok 11325 # correct SSSR count 205: ok 11326 # ring membership passed 205: ok 11327 # correct SSSR count 205: ok 11328 # ring membership passed 205: ok 11329 # correct ring bond data 205: ok 11330 # correct ring bond data 205: ok 11331 # correct ring bond data 205: ok 11332 # correct ring bond data 205: ok 11333 # correct ring bond data 205: ok 11334 # correct ring bond data 205: ok 11335 # correct ring bond data 205: ok 11336 # correct ring bond data 205: ok 11337 # correct ring bond data 205: ok 11338 # correct ring bond data 205: ok 11339 # correct ring bond data 205: ok 11340 # correct ring bond data 205: ok 11341 # correct ring bond data 205: ok 11342 # correct ring bond data 205: ok 11343 # correct ring bond data 205: ok 11344 # correct ring bond data 205: ok 11345 # correct ring bond data 205: ok 11346 # correct ring bond data 205: ok 11347 # correct ring bond data 205: ok 11348 # correct ring bond data 205: ok 11349 # correct ring bond data 205: ok 11350 # correct ring bond data 205: ok 11351 # correct ring bond data 205: ok 11352 # correct ring bond data 205: ok 11353 # correct ring bond data 205: ok 11354 # correct ring bond data 205: ok 11355 # correct ring bond data 205: ok 11356 # correct ring bond data 205: ok 11357 # correct ring bond data 205: ok 11358 # correct ring bond data 205: ok 11359 # correct ring bond data 205: ok 11360 # SSSR size matches reference 205: ok 11361 # correct SSSR count 205: ok 11362 # ring membership passed 205: ok 11363 # correct SSSR count 205: ok 11364 # ring membership passed 205: ok 11365 # correct SSSR count 205: ok 11366 # ring membership passed 205: ok 11367 # correct SSSR count 205: ok 11368 # ring membership passed 205: ok 11369 # correct SSSR count 205: ok 11370 # ring membership passed 205: ok 11371 # correct SSSR count 205: ok 11372 # ring membership passed 205: ok 11373 # correct SSSR count 205: ok 11374 # ring membership passed 205: ok 11375 # correct SSSR count 205: ok 11376 # ring membership passed 205: ok 11377 # correct SSSR count 205: ok 11378 # ring membership passed 205: ok 11379 # correct SSSR count 205: ok 11380 # ring membership passed 205: ok 11381 # correct SSSR count 205: ok 11382 # ring membership passed 205: ok 11383 # correct SSSR count 205: ok 11384 # ring membership passed 205: ok 11385 # correct SSSR count 205: ok 11386 # ring membership passed 205: ok 11387 # correct SSSR count 205: ok 11388 # ring membership passed 205: ok 11389 # correct SSSR count 205: ok 11390 # ring membership passed 205: ok 11391 # correct SSSR count 205: ok 11392 # ring membership passed 205: ok 11393 # correct SSSR count 205: ok 11394 # ring membership passed 205: ok 11395 # correct SSSR count 205: ok 11396 # ring membership passed 205: ok 11397 # correct SSSR count 205: ok 11398 # ring membership passed 205: ok 11399 # correct SSSR count 205: ok 11400 # ring membership passed 205: ok 11401 # correct SSSR count 205: ok 11402 # ring membership passed 205: ok 11403 # correct SSSR count 205: ok 11404 # ring membership passed 205: ok 11405 # correct SSSR count 205: ok 11406 # ring membership passed 205: ok 11407 # correct SSSR count 205: ok 11408 # ring membership passed 205: ok 11409 # correct SSSR count 205: ok 11410 # ring membership passed 205: ok 11411 # correct SSSR count 205: ok 11412 # ring membership passed 205: ok 11413 # correct SSSR count 205: ok 11414 # ring membership passed 205: ok 11415 # correct SSSR count 205: ok 11416 # ring membership passed 205: ok 11417 # correct SSSR count 205: ok 11418 # ring membership passed 205: ok 11419 # correct ring bond data 205: ok 11420 # correct ring bond data 205: ok 11421 # correct ring bond data 205: ok 11422 # correct ring bond data 205: ok 11423 # correct ring bond data 205: ok 11424 # correct ring bond data 205: ok 11425 # correct ring bond data 205: ok 11426 # correct ring bond data 205: ok 11427 # correct ring bond data 205: ok 11428 # correct ring bond data 205: ok 11429 # correct ring bond data 205: ok 11430 # correct ring bond data 205: ok 11431 # correct ring bond data 205: ok 11432 # correct ring bond data 205: ok 11433 # correct ring bond data 205: ok 11434 # correct ring bond data 205: ok 11435 # correct ring bond data 205: ok 11436 # correct ring bond data 205: ok 11437 # correct ring bond data 205: ok 11438 # SSSR size matches reference 205: ok 11439 # correct SSSR count 205: ok 11440 # ring membership passed 205: ok 11441 # correct SSSR count 205: ok 11442 # ring membership passed 205: ok 11443 # correct SSSR count 205: ok 11444 # ring membership passed 205: ok 11445 # correct SSSR count 205: ok 11446 # ring membership passed 205: ok 11447 # correct SSSR count 205: ok 11448 # ring membership passed 205: ok 11449 # correct SSSR count 205: ok 11450 # ring membership passed 205: ok 11451 # correct SSSR count 205: ok 11452 # ring membership passed 205: ok 11453 # correct SSSR count 205: ok 11454 # ring membership passed 205: ok 11455 # correct SSSR count 205: ok 11456 # ring membership passed 205: ok 11457 # correct SSSR count 205: ok 11458 # ring membership passed 205: ok 11459 # correct SSSR count 205: ok 11460 # ring membership passed 205: ok 11461 # correct SSSR count 205: ok 11462 # ring membership passed 205: ok 11463 # correct SSSR count 205: ok 11464 # ring membership passed 205: ok 11465 # correct SSSR count 205: ok 11466 # ring membership passed 205: ok 11467 # correct SSSR count 205: ok 11468 # ring membership passed 205: ok 11469 # correct SSSR count 205: ok 11470 # ring membership passed 205: ok 11471 # correct SSSR count 205: ok 11472 # ring membership passed 205: ok 11473 # correct SSSR count 205: ok 11474 # ring membership passed 205: ok 11475 # correct ring bond data 205: ok 11476 # correct ring bond data 205: ok 11477 # correct ring bond data 205: ok 11478 # correct ring bond data 205: ok 11479 # correct ring bond data 205: ok 11480 # correct ring bond data 205: ok 11481 # correct ring bond data 205: ok 11482 # correct ring bond data 205: ok 11483 # correct ring bond data 205: ok 11484 # correct ring bond data 205: ok 11485 # correct ring bond data 205: ok 11486 # correct ring bond data 205: ok 11487 # correct ring bond data 205: ok 11488 # correct ring bond data 205: ok 11489 # correct ring bond data 205: ok 11490 # correct ring bond data 205: ok 11491 # correct ring bond data 205: ok 11492 # correct ring bond data 205: ok 11493 # correct ring bond data 205: ok 11494 # correct ring bond data 205: ok 11495 # SSSR size matches reference 205: ok 11496 # correct SSSR count 205: ok 11497 # ring membership passed 205: ok 11498 # correct SSSR count 205: ok 11499 # ring membership passed 205: ok 11500 # correct SSSR count 205: ok 11501 # ring membership passed 205: ok 11502 # correct SSSR count 205: ok 11503 # ring membership passed 205: ok 11504 # correct SSSR count 205: ok 11505 # ring membership passed 205: ok 11506 # correct SSSR count 205: ok 11507 # ring membership passed 205: ok 11508 # correct SSSR count 205: ok 11509 # ring membership passed 205: ok 11510 # correct SSSR count 205: ok 11511 # ring membership passed 205: ok 11512 # correct SSSR count 205: ok 11513 # ring membership passed 205: ok 11514 # correct SSSR count 205: ok 11515 # ring membership passed 205: ok 11516 # correct SSSR count 205: ok 11517 # ring membership passed 205: ok 11518 # correct SSSR count 205: ok 11519 # ring membership passed 205: ok 11520 # correct SSSR count 205: ok 11521 # ring membership passed 205: ok 11522 # correct SSSR count 205: ok 11523 # ring membership passed 205: ok 11524 # correct SSSR count 205: ok 11525 # ring membership passed 205: ok 11526 # correct SSSR count 205: ok 11527 # ring membership passed 205: ok 11528 # correct SSSR count 205: ok 11529 # ring membership passed 205: ok 11530 # correct SSSR count 205: ok 11531 # ring membership passed 205: ok 11532 # correct SSSR count 205: ok 11533 # ring membership passed 205: ok 11534 # correct ring bond data 205: ok 11535 # correct ring bond data 205: ok 11536 # correct ring bond data 205: ok 11537 # correct ring bond data 205: ok 11538 # correct ring bond data 205: ok 11539 # correct ring bond data 205: ok 11540 # correct ring bond data 205: ok 11541 # correct ring bond data 205: ok 11542 # correct ring bond data 205: ok 11543 # correct ring bond data 205: ok 11544 # correct ring bond data 205: ok 11545 # correct ring bond data 205: ok 11546 # correct ring bond data 205: ok 11547 # correct ring bond data 205: ok 11548 # correct ring bond data 205: ok 11549 # correct ring bond data 205: ok 11550 # correct ring bond data 205: ok 11551 # correct ring bond data 205: ok 11552 # correct ring bond data 205: ok 11553 # correct ring bond data 205: ok 11554 # correct ring bond data 205: ok 11555 # SSSR size matches reference 205: ok 11556 # correct SSSR count 205: ok 11557 # ring membership passed 205: ok 11558 # correct SSSR count 205: ok 11559 # ring membership passed 205: ok 11560 # correct SSSR count 205: ok 11561 # ring membership passed 205: ok 11562 # correct SSSR count 205: ok 11563 # ring membership passed 205: ok 11564 # correct SSSR count 205: ok 11565 # ring membership passed 205: ok 11566 # correct SSSR count 205: ok 11567 # ring membership passed 205: ok 11568 # correct SSSR count 205: ok 11569 # ring membership passed 205: ok 11570 # correct SSSR count 205: ok 11571 # ring membership passed 205: ok 11572 # correct SSSR count 205: ok 11573 # ring membership passed 205: ok 11574 # correct SSSR count 205: ok 11575 # ring membership passed 205: ok 11576 # correct SSSR count 205: ok 11577 # ring membership passed 205: ok 11578 # correct SSSR count 205: ok 11579 # ring membership passed 205: ok 11580 # correct SSSR count 205: ok 11581 # ring membership passed 205: ok 11582 # correct SSSR count 205: ok 11583 # ring membership passed 205: ok 11584 # correct SSSR count 205: ok 11585 # ring membership passed 205: ok 11586 # correct SSSR count 205: ok 11587 # ring membership passed 205: ok 11588 # correct SSSR count 205: ok 11589 # ring membership passed 205: ok 11590 # correct SSSR count 205: ok 11591 # ring membership passed 205: ok 11592 # correct SSSR count 205: ok 11593 # ring membership passed 205: ok 11594 # correct SSSR count 205: ok 11595 # ring membership passed 205: ok 11596 # correct ring bond data 205: ok 11597 # correct ring bond data 205: ok 11598 # correct ring bond data 205: ok 11599 # correct ring bond data 205: ok 11600 # correct ring bond data 205: ok 11601 # correct ring bond data 205: ok 11602 # correct ring bond data 205: ok 11603 # correct ring bond data 205: ok 11604 # correct ring bond data 205: ok 11605 # correct ring bond data 205: ok 11606 # correct ring bond data 205: ok 11607 # correct ring bond data 205: ok 11608 # SSSR size matches reference 205: ok 11609 # correct SSSR count 205: ok 11610 # ring membership passed 205: ok 11611 # correct SSSR count 205: ok 11612 # ring membership passed 205: ok 11613 # correct SSSR count 205: ok 11614 # ring membership passed 205: ok 11615 # correct SSSR count 205: ok 11616 # ring membership passed 205: ok 11617 # correct SSSR count 205: ok 11618 # ring membership passed 205: ok 11619 # correct SSSR count 205: ok 11620 # ring membership passed 205: ok 11621 # correct SSSR count 205: ok 11622 # ring membership passed 205: ok 11623 # correct SSSR count 205: ok 11624 # ring membership passed 205: ok 11625 # correct SSSR count 205: ok 11626 # ring membership passed 205: ok 11627 # correct SSSR count 205: ok 11628 # ring membership passed 205: ok 11629 # correct SSSR count 205: ok 11630 # ring membership passed 205: ok 11631 # correct ring bond data 205: ok 11632 # correct ring bond data 205: ok 11633 # correct ring bond data 205: ok 11634 # correct ring bond data 205: ok 11635 # correct ring bond data 205: ok 11636 # correct ring bond data 205: ok 11637 # correct ring bond data 205: ok 11638 # correct ring bond data 205: ok 11639 # correct ring bond data 205: ok 11640 # correct ring bond data 205: ok 11641 # correct ring bond data 205: ok 11642 # correct ring bond data 205: ok 11643 # correct ring bond data 205: ok 11644 # correct ring bond data 205: ok 11645 # correct ring bond data 205: ok 11646 # correct ring bond data 205: ok 11647 # correct ring bond data 205: ok 11648 # correct ring bond data 205: ok 11649 # correct ring bond data 205: ok 11650 # correct ring bond data 205: ok 11651 # SSSR size matches reference 205: ok 11652 # correct SSSR count 205: ok 11653 # ring membership passed 205: ok 11654 # correct SSSR count 205: ok 11655 # ring membership passed 205: ok 11656 # correct SSSR count 205: ok 11657 # ring membership passed 205: ok 11658 # correct SSSR count 205: ok 11659 # ring membership passed 205: ok 11660 # correct SSSR count 205: ok 11661 # ring membership passed 205: ok 11662 # correct SSSR count 205: ok 11663 # ring membership passed 205: ok 11664 # correct SSSR count 205: ok 11665 # ring membership passed 205: ok 11666 # correct SSSR count 205: ok 11667 # ring membership passed 205: ok 11668 # correct SSSR count 205: ok 11669 # ring membership passed 205: ok 11670 # correct SSSR count 205: ok 11671 # ring membership passed 205: ok 11672 # correct SSSR count 205: ok 11673 # ring membership passed 205: ok 11674 # correct SSSR count 205: ok 11675 # ring membership passed 205: ok 11676 # correct SSSR count 205: ok 11677 # ring membership passed 205: ok 11678 # correct SSSR count 205: ok 11679 # ring membership passed 205: ok 11680 # correct SSSR count 205: ok 11681 # ring membership passed 205: ok 11682 # correct SSSR count 205: ok 11683 # ring membership passed 205: ok 11684 # correct SSSR count 205: ok 11685 # ring membership passed 205: ok 11686 # correct SSSR count 205: ok 11687 # ring membership passed 205: ok 11688 # correct SSSR count 205: ok 11689 # ring membership passed 205: ok 11690 # correct ring bond data 205: ok 11691 # correct ring bond data 205: ok 11692 # correct ring bond data 205: ok 11693 # correct ring bond data 205: ok 11694 # correct ring bond data 205: ok 11695 # correct ring bond data 205: ok 11696 # correct ring bond data 205: ok 11697 # correct ring bond data 205: ok 11698 # correct ring bond data 205: ok 11699 # correct ring bond data 205: ok 11700 # correct ring bond data 205: ok 11701 # correct ring bond data 205: ok 11702 # correct ring bond data 205: ok 11703 # SSSR size matches reference 205: ok 11704 # correct SSSR count 205: ok 11705 # ring membership passed 205: ok 11706 # correct SSSR count 205: ok 11707 # ring membership passed 205: ok 11708 # correct SSSR count 205: ok 11709 # ring membership passed 205: ok 11710 # correct SSSR count 205: ok 11711 # ring membership passed 205: ok 11712 # correct SSSR count 205: ok 11713 # ring membership passed 205: ok 11714 # correct SSSR count 205: ok 11715 # ring membership passed 205: ok 11716 # correct SSSR count 205: ok 11717 # ring membership passed 205: ok 11718 # correct SSSR count 205: ok 11719 # ring membership passed 205: ok 11720 # correct SSSR count 205: ok 11721 # ring membership passed 205: ok 11722 # correct SSSR count 205: ok 11723 # ring membership passed 205: ok 11724 # correct SSSR count 205: ok 11725 # ring membership passed 205: ok 11726 # correct SSSR count 205: ok 11727 # ring membership passed 205: ok 11728 # correct ring bond data 205: ok 11729 # correct ring bond data 205: ok 11730 # correct ring bond data 205: ok 11731 # correct ring bond data 205: ok 11732 # correct ring bond data 205: ok 11733 # correct ring bond data 205: ok 11734 # correct ring bond data 205: ok 11735 # correct ring bond data 205: ok 11736 # correct ring bond data 205: ok 11737 # correct ring bond data 205: ok 11738 # correct ring bond data 205: ok 11739 # correct ring bond data 205: ok 11740 # correct ring bond data 205: ok 11741 # correct ring bond data 205: ok 11742 # correct ring bond data 205: ok 11743 # correct ring bond data 205: ok 11744 # correct ring bond data 205: ok 11745 # correct ring bond data 205: ok 11746 # correct ring bond data 205: ok 11747 # correct ring bond data 205: ok 11748 # correct ring bond data 205: ok 11749 # correct ring bond data 205: ok 11750 # correct ring bond data 205: ok 11751 # correct ring bond data 205: ok 11752 # correct ring bond data 205: ok 11753 # correct ring bond data 205: ok 11754 # correct ring bond data 205: ok 11755 # correct ring bond data 205: ok 11756 # correct ring bond data 205: ok 11757 # SSSR size matches reference 205: ok 11758 # correct SSSR count 205: ok 11759 # ring membership passed 205: ok 11760 # correct SSSR count 205: ok 11761 # ring membership passed 205: ok 11762 # correct SSSR count 205: ok 11763 # ring membership passed 205: ok 11764 # correct SSSR count 205: ok 11765 # ring membership passed 205: ok 11766 # correct SSSR count 205: ok 11767 # ring membership passed 205: ok 11768 # correct SSSR count 205: ok 11769 # ring membership passed 205: ok 11770 # correct SSSR count 205: ok 11771 # ring membership passed 205: ok 11772 # correct SSSR count 205: ok 11773 # ring membership passed 205: ok 11774 # correct SSSR count 205: ok 11775 # ring membership passed 205: ok 11776 # correct SSSR count 205: ok 11777 # ring membership passed 205: ok 11778 # correct SSSR count 205: ok 11779 # ring membership passed 205: ok 11780 # correct SSSR count 205: ok 11781 # ring membership passed 205: ok 11782 # correct SSSR count 205: ok 11783 # ring membership passed 205: ok 11784 # correct SSSR count 205: ok 11785 # ring membership passed 205: ok 11786 # correct SSSR count 205: ok 11787 # ring membership passed 205: ok 11788 # correct SSSR count 205: ok 11789 # ring membership passed 205: ok 11790 # correct SSSR count 205: ok 11791 # ring membership passed 205: ok 11792 # correct SSSR count 205: ok 11793 # ring membership passed 205: ok 11794 # correct SSSR count 205: ok 11795 # ring membership passed 205: ok 11796 # correct SSSR count 205: ok 11797 # ring membership passed 205: ok 11798 # correct SSSR count 205: ok 11799 # ring membership passed 205: ok 11800 # correct SSSR count 205: ok 11801 # ring membership passed 205: ok 11802 # correct SSSR count 205: ok 11803 # ring membership passed 205: ok 11804 # correct SSSR count 205: ok 11805 # ring membership passed 205: ok 11806 # correct SSSR count 205: ok 11807 # ring membership passed 205: ok 11808 # correct SSSR count 205: ok 11809 # ring membership passed 205: ok 11810 # correct ring bond data 205: ok 11811 # correct ring bond data 205: ok 11812 # correct ring bond data 205: ok 11813 # correct ring bond data 205: ok 11814 # correct ring bond data 205: ok 11815 # correct ring bond data 205: ok 11816 # correct ring bond data 205: ok 11817 # correct ring bond data 205: ok 11818 # correct ring bond data 205: ok 11819 # correct ring bond data 205: ok 11820 # correct ring bond data 205: ok 11821 # correct ring bond data 205: ok 11822 # correct ring bond data 205: ok 11823 # correct ring bond data 205: ok 11824 # correct ring bond data 205: ok 11825 # correct ring bond data 205: ok 11826 # correct ring bond data 205: ok 11827 # correct ring bond data 205: ok 11828 # correct ring bond data 205: ok 11829 # correct ring bond data 205: ok 11830 # correct ring bond data 205: ok 11831 # correct ring bond data 205: ok 11832 # correct ring bond data 205: ok 11833 # correct ring bond data 205: ok 11834 # correct ring bond data 205: ok 11835 # correct ring bond data 205: ok 11836 # correct ring bond data 205: ok 11837 # correct ring bond data 205: ok 11838 # correct ring bond data 205: ok 11839 # correct ring bond data 205: ok 11840 # correct ring bond data 205: ok 11841 # SSSR size matches reference 205: ok 11842 # correct SSSR count 205: ok 11843 # ring membership passed 205: ok 11844 # correct SSSR count 205: ok 11845 # ring membership passed 205: ok 11846 # correct SSSR count 205: ok 11847 # ring membership passed 205: ok 11848 # correct SSSR count 205: ok 11849 # ring membership passed 205: ok 11850 # correct SSSR count 205: ok 11851 # ring membership passed 205: ok 11852 # correct SSSR count 205: ok 11853 # ring membership passed 205: ok 11854 # correct SSSR count 205: ok 11855 # ring membership passed 205: ok 11856 # correct SSSR count 205: ok 11857 # ring membership passed 205: ok 11858 # correct SSSR count 205: ok 11859 # ring membership passed 205: ok 11860 # correct SSSR count 205: ok 11861 # ring membership passed 205: ok 11862 # correct SSSR count 205: ok 11863 # ring membership passed 205: ok 11864 # correct SSSR count 205: ok 11865 # ring membership passed 205: ok 11866 # correct SSSR count 205: ok 11867 # ring membership passed 205: ok 11868 # correct SSSR count 205: ok 11869 # ring membership passed 205: ok 11870 # correct SSSR count 205: ok 11871 # ring membership passed 205: ok 11872 # correct SSSR count 205: ok 11873 # ring membership passed 205: ok 11874 # correct SSSR count 205: ok 11875 # ring membership passed 205: ok 11876 # correct SSSR count 205: ok 11877 # ring membership passed 205: ok 11878 # correct SSSR count 205: ok 11879 # ring membership passed 205: ok 11880 # correct SSSR count 205: ok 11881 # ring membership passed 205: ok 11882 # correct SSSR count 205: ok 11883 # ring membership passed 205: ok 11884 # correct SSSR count 205: ok 11885 # ring membership passed 205: ok 11886 # correct SSSR count 205: ok 11887 # ring membership passed 205: ok 11888 # correct SSSR count 205: ok 11889 # ring membership passed 205: ok 11890 # correct SSSR count 205: ok 11891 # ring membership passed 205: ok 11892 # correct SSSR count 205: ok 11893 # ring membership passed 205: ok 11894 # correct SSSR count 205: ok 11895 # ring membership passed 205: ok 11896 # correct SSSR count 205: ok 11897 # ring membership passed 205: ok 11898 # correct SSSR count 205: ok 11899 # ring membership passed 205: ok 11900 # correct ring bond data 205: ok 11901 # correct ring bond data 205: ok 11902 # correct ring bond data 205: ok 11903 # correct ring bond data 205: ok 11904 # correct ring bond data 205: ok 11905 # correct ring bond data 205: ok 11906 # correct ring bond data 205: ok 11907 # correct ring bond data 205: ok 11908 # correct ring bond data 205: ok 11909 # correct ring bond data 205: ok 11910 # correct ring bond data 205: ok 11911 # correct ring bond data 205: ok 11912 # correct ring bond data 205: ok 11913 # correct ring bond data 205: ok 11914 # correct ring bond data 205: ok 11915 # SSSR size matches reference 205: ok 11916 # correct SSSR count 205: ok 11917 # ring membership passed 205: ok 11918 # correct SSSR count 205: ok 11919 # ring membership passed 205: ok 11920 # correct SSSR count 205: ok 11921 # ring membership passed 205: ok 11922 # correct SSSR count 205: ok 11923 # ring membership passed 205: ok 11924 # correct SSSR count 205: ok 11925 # ring membership passed 205: ok 11926 # correct SSSR count 205: ok 11927 # ring membership passed 205: ok 11928 # correct SSSR count 205: ok 11929 # ring membership passed 205: ok 11930 # correct SSSR count 205: ok 11931 # ring membership passed 205: ok 11932 # correct SSSR count 205: ok 11933 # ring membership passed 205: ok 11934 # correct SSSR count 205: ok 11935 # ring membership passed 205: ok 11936 # correct SSSR count 205: ok 11937 # ring membership passed 205: ok 11938 # correct SSSR count 205: ok 11939 # ring membership passed 205: ok 11940 # correct SSSR count 205: ok 11941 # ring membership passed 205: ok 11942 # correct SSSR count 205: ok 11943 # ring membership passed 205: ok 11944 # correct SSSR count 205: ok 11945 # ring membership passed 205: ok 11946 # correct ring bond data 205: ok 11947 # correct ring bond data 205: ok 11948 # correct ring bond data 205: ok 11949 # correct ring bond data 205: ok 11950 # correct ring bond data 205: ok 11951 # correct ring bond data 205: ok 11952 # correct ring bond data 205: ok 11953 # correct ring bond data 205: ok 11954 # correct ring bond data 205: ok 11955 # correct ring bond data 205: ok 11956 # correct ring bond data 205: ok 11957 # correct ring bond data 205: ok 11958 # correct ring bond data 205: ok 11959 # correct ring bond data 205: ok 11960 # correct ring bond data 205: ok 11961 # correct ring bond data 205: ok 11962 # correct ring bond data 205: ok 11963 # correct ring bond data 205: ok 11964 # correct ring bond data 205: ok 11965 # correct ring bond data 205: ok 11966 # correct ring bond data 205: ok 11967 # correct ring bond data 205: ok 11968 # correct ring bond data 205: ok 11969 # correct ring bond data 205: ok 11970 # correct ring bond data 205: ok 11971 # correct ring bond data 205: ok 11972 # correct ring bond data 205: ok 11973 # correct ring bond data 205: ok 11974 # correct ring bond data 205: ok 11975 # correct ring bond data 205: ok 11976 # correct ring bond data 205: ok 11977 # SSSR size matches reference 205: ok 11978 # correct SSSR count 205: ok 11979 # ring membership passed 205: ok 11980 # correct SSSR count 205: ok 11981 # ring membership passed 205: ok 11982 # correct SSSR count 205: ok 11983 # ring membership passed 205: ok 11984 # correct SSSR count 205: ok 11985 # ring membership passed 205: ok 11986 # correct SSSR count 205: ok 11987 # ring membership passed 205: ok 11988 # correct SSSR count 205: ok 11989 # ring membership passed 205: ok 11990 # correct SSSR count 205: ok 11991 # ring membership passed 205: ok 11992 # correct SSSR count 205: ok 11993 # ring membership passed 205: ok 11994 # correct SSSR count 205: ok 11995 # ring membership passed 205: ok 11996 # correct SSSR count 205: ok 11997 # ring membership passed 205: ok 11998 # correct SSSR count 205: ok 11999 # ring membership passed 205: ok 12000 # correct SSSR count 205: ok 12001 # ring membership passed 205: ok 12002 # correct SSSR count 205: ok 12003 # ring membership passed 205: ok 12004 # correct SSSR count 205: ok 12005 # ring membership passed 205: ok 12006 # correct SSSR count 205: ok 12007 # ring membership passed 205: ok 12008 # correct SSSR count 205: ok 12009 # ring membership passed 205: ok 12010 # correct SSSR count 205: ok 12011 # ring membership passed 205: ok 12012 # correct SSSR count 205: ok 12013 # ring membership passed 205: ok 12014 # correct SSSR count 205: ok 12015 # ring membership passed 205: ok 12016 # correct SSSR count 205: ok 12017 # ring membership passed 205: ok 12018 # correct SSSR count 205: ok 12019 # ring membership passed 205: ok 12020 # correct SSSR count 205: ok 12021 # ring membership passed 205: ok 12022 # correct SSSR count 205: ok 12023 # ring membership passed 205: ok 12024 # correct SSSR count 205: ok 12025 # ring membership passed 205: ok 12026 # correct SSSR count 205: ok 12027 # ring membership passed 205: ok 12028 # correct SSSR count 205: ok 12029 # ring membership passed 205: ok 12030 # correct SSSR count 205: ok 12031 # ring membership passed 205: ok 12032 # correct SSSR count 205: ok 12033 # ring membership passed 205: ok 12034 # correct ring bond data 205: ok 12035 # correct ring bond data 205: ok 12036 # correct ring bond data 205: ok 12037 # correct ring bond data 205: ok 12038 # correct ring bond data 205: ok 12039 # correct ring bond data 205: ok 12040 # correct ring bond data 205: ok 12041 # correct ring bond data 205: ok 12042 # correct ring bond data 205: ok 12043 # correct ring bond data 205: ok 12044 # correct ring bond data 205: ok 12045 # correct ring bond data 205: ok 12046 # correct ring bond data 205: ok 12047 # correct ring bond data 205: ok 12048 # correct ring bond data 205: ok 12049 # correct ring bond data 205: ok 12050 # correct ring bond data 205: ok 12051 # SSSR size matches reference 205: ok 12052 # correct SSSR count 205: ok 12053 # ring membership passed 205: ok 12054 # correct SSSR count 205: ok 12055 # ring membership passed 205: ok 12056 # correct SSSR count 205: ok 12057 # ring membership passed 205: ok 12058 # correct SSSR count 205: ok 12059 # ring membership passed 205: ok 12060 # correct SSSR count 205: ok 12061 # ring membership passed 205: ok 12062 # correct SSSR count 205: ok 12063 # ring membership passed 205: ok 12064 # correct SSSR count 205: ok 12065 # ring membership passed 205: ok 12066 # correct SSSR count 205: ok 12067 # ring membership passed 205: ok 12068 # correct SSSR count 205: ok 12069 # ring membership passed 205: ok 12070 # correct SSSR count 205: ok 12071 # ring membership passed 205: ok 12072 # correct SSSR count 205: ok 12073 # ring membership passed 205: ok 12074 # correct SSSR count 205: ok 12075 # ring membership passed 205: ok 12076 # correct SSSR count 205: ok 12077 # ring membership passed 205: ok 12078 # correct SSSR count 205: ok 12079 # ring membership passed 205: ok 12080 # correct SSSR count 205: ok 12081 # ring membership passed 205: ok 12082 # correct SSSR count 205: ok 12083 # ring membership passed 205: ok 12084 # correct SSSR count 205: ok 12085 # ring membership passed 205: ok 12086 # correct ring bond data 205: ok 12087 # correct ring bond data 205: ok 12088 # correct ring bond data 205: ok 12089 # correct ring bond data 205: ok 12090 # correct ring bond data 205: ok 12091 # correct ring bond data 205: ok 12092 # correct ring bond data 205: ok 12093 # correct ring bond data 205: ok 12094 # correct ring bond data 205: ok 12095 # correct ring bond data 205: ok 12096 # correct ring bond data 205: ok 12097 # correct ring bond data 205: ok 12098 # correct ring bond data 205: ok 12099 # correct ring bond data 205: ok 12100 # correct ring bond data 205: ok 12101 # correct ring bond data 205: ok 12102 # correct ring bond data 205: ok 12103 # correct ring bond data 205: ok 12104 # correct ring bond data 205: ok 12105 # correct ring bond data 205: ok 12106 # correct ring bond data 205: ok 12107 # correct ring bond data 205: ok 12108 # correct ring bond data 205: ok 12109 # correct ring bond data 205: ok 12110 # correct ring bond data 205: ok 12111 # correct ring bond data 205: ok 12112 # SSSR size matches reference 205: ok 12113 # correct SSSR count 205: ok 12114 # ring membership passed 205: ok 12115 # correct SSSR count 205: ok 12116 # ring membership passed 205: ok 12117 # correct SSSR count 205: ok 12118 # ring membership passed 205: ok 12119 # correct SSSR count 205: ok 12120 # ring membership passed 205: ok 12121 # correct SSSR count 205: ok 12122 # ring membership passed 205: ok 12123 # correct SSSR count 205: ok 12124 # ring membership passed 205: ok 12125 # correct SSSR count 205: ok 12126 # ring membership passed 205: ok 12127 # correct SSSR count 205: ok 12128 # ring membership passed 205: ok 12129 # correct SSSR count 205: ok 12130 # ring membership passed 205: ok 12131 # correct SSSR count 205: ok 12132 # ring membership passed 205: ok 12133 # correct SSSR count 205: ok 12134 # ring membership passed 205: ok 12135 # correct SSSR count 205: ok 12136 # ring membership passed 205: ok 12137 # correct SSSR count 205: ok 12138 # ring membership passed 205: ok 12139 # correct SSSR count 205: ok 12140 # ring membership passed 205: ok 12141 # correct SSSR count 205: ok 12142 # ring membership passed 205: ok 12143 # correct SSSR count 205: ok 12144 # ring membership passed 205: ok 12145 # correct SSSR count 205: ok 12146 # ring membership passed 205: ok 12147 # correct SSSR count 205: ok 12148 # ring membership passed 205: ok 12149 # correct SSSR count 205: ok 12150 # ring membership passed 205: ok 12151 # correct SSSR count 205: ok 12152 # ring membership passed 205: ok 12153 # correct SSSR count 205: ok 12154 # ring membership passed 205: ok 12155 # correct SSSR count 205: ok 12156 # ring membership passed 205: ok 12157 # correct SSSR count 205: ok 12158 # ring membership passed 205: ok 12159 # correct SSSR count 205: ok 12160 # ring membership passed 205: ok 12161 # correct ring bond data 205: ok 12162 # correct ring bond data 205: ok 12163 # correct ring bond data 205: ok 12164 # correct ring bond data 205: ok 12165 # correct ring bond data 205: ok 12166 # correct ring bond data 205: ok 12167 # correct ring bond data 205: ok 12168 # correct ring bond data 205: ok 12169 # correct ring bond data 205: ok 12170 # correct ring bond data 205: ok 12171 # correct ring bond data 205: ok 12172 # correct ring bond data 205: ok 12173 # correct ring bond data 205: ok 12174 # correct ring bond data 205: ok 12175 # correct ring bond data 205: ok 12176 # correct ring bond data 205: ok 12177 # correct ring bond data 205: ok 12178 # correct ring bond data 205: ok 12179 # correct ring bond data 205: ok 12180 # correct ring bond data 205: ok 12181 # correct ring bond data 205: ok 12182 # correct ring bond data 205: ok 12183 # correct ring bond data 205: ok 12184 # correct ring bond data 205: ok 12185 # correct ring bond data 205: ok 12186 # correct ring bond data 205: ok 12187 # correct ring bond data 205: ok 12188 # correct ring bond data 205: ok 12189 # SSSR size matches reference 205: ok 12190 # correct SSSR count 205: ok 12191 # ring membership passed 205: ok 12192 # correct SSSR count 205: ok 12193 # ring membership passed 205: ok 12194 # correct SSSR count 205: ok 12195 # ring membership passed 205: ok 12196 # correct SSSR count 205: ok 12197 # ring membership passed 205: ok 12198 # correct SSSR count 205: ok 12199 # ring membership passed 205: ok 12200 # correct SSSR count 205: ok 12201 # ring membership passed 205: ok 12202 # correct SSSR count 205: ok 12203 # ring membership passed 205: ok 12204 # correct SSSR count 205: ok 12205 # ring membership passed 205: ok 12206 # correct SSSR count 205: ok 12207 # ring membership passed 205: ok 12208 # correct SSSR count 205: ok 12209 # ring membership passed 205: ok 12210 # correct SSSR count 205: ok 12211 # ring membership passed 205: ok 12212 # correct SSSR count 205: ok 12213 # ring membership passed 205: ok 12214 # correct SSSR count 205: ok 12215 # ring membership passed 205: ok 12216 # correct SSSR count 205: ok 12217 # ring membership passed 205: ok 12218 # correct SSSR count 205: ok 12219 # ring membership passed 205: ok 12220 # correct SSSR count 205: ok 12221 # ring membership passed 205: ok 12222 # correct SSSR count 205: ok 12223 # ring membership passed 205: ok 12224 # correct SSSR count 205: ok 12225 # ring membership passed 205: ok 12226 # correct SSSR count 205: ok 12227 # ring membership passed 205: ok 12228 # correct SSSR count 205: ok 12229 # ring membership passed 205: ok 12230 # correct SSSR count 205: ok 12231 # ring membership passed 205: ok 12232 # correct SSSR count 205: ok 12233 # ring membership passed 205: ok 12234 # correct SSSR count 205: ok 12235 # ring membership passed 205: ok 12236 # correct SSSR count 205: ok 12237 # ring membership passed 205: ok 12238 # correct SSSR count 205: ok 12239 # ring membership passed 205: ok 12240 # correct SSSR count 205: ok 12241 # ring membership passed 205: ok 12242 # correct ring bond data 205: ok 12243 # correct ring bond data 205: ok 12244 # correct ring bond data 205: ok 12245 # correct ring bond data 205: ok 12246 # correct ring bond data 205: ok 12247 # correct ring bond data 205: ok 12248 # correct ring bond data 205: ok 12249 # correct ring bond data 205: ok 12250 # correct ring bond data 205: ok 12251 # SSSR size matches reference 205: ok 12252 # correct SSSR count 205: ok 12253 # ring membership passed 205: ok 12254 # correct SSSR count 205: ok 12255 # ring membership passed 205: ok 12256 # correct SSSR count 205: ok 12257 # ring membership passed 205: ok 12258 # correct SSSR count 205: ok 12259 # ring membership passed 205: ok 12260 # correct SSSR count 205: ok 12261 # ring membership passed 205: ok 12262 # correct SSSR count 205: ok 12263 # ring membership passed 205: ok 12264 # correct SSSR count 205: ok 12265 # ring membership passed 205: ok 12266 # correct SSSR count 205: ok 12267 # ring membership passed 205: ok 12268 # correct SSSR count 205: ok 12269 # ring membership passed 205: ok 12270 # correct ring bond data 205: ok 12271 # correct ring bond data 205: ok 12272 # correct ring bond data 205: ok 12273 # correct ring bond data 205: ok 12274 # correct ring bond data 205: ok 12275 # correct ring bond data 205: ok 12276 # correct ring bond data 205: ok 12277 # correct ring bond data 205: ok 12278 # correct ring bond data 205: ok 12279 # correct ring bond data 205: ok 12280 # correct ring bond data 205: ok 12281 # correct ring bond data 205: ok 12282 # correct ring bond data 205: ok 12283 # correct ring bond data 205: ok 12284 # correct ring bond data 205: ok 12285 # correct ring bond data 205: ok 12286 # correct ring bond data 205: ok 12287 # correct ring bond data 205: ok 12288 # correct ring bond data 205: ok 12289 # correct ring bond data 205: ok 12290 # correct ring bond data 205: ok 12291 # correct ring bond data 205: ok 12292 # SSSR size matches reference 205: ok 12293 # correct SSSR count 205: ok 12294 # ring membership passed 205: ok 12295 # correct SSSR count 205: ok 12296 # ring membership passed 205: ok 12297 # correct SSSR count 205: ok 12298 # ring membership passed 205: ok 12299 # correct SSSR count 205: ok 12300 # ring membership passed 205: ok 12301 # correct SSSR count 205: ok 12302 # ring membership passed 205: ok 12303 # correct SSSR count 205: ok 12304 # ring membership passed 205: ok 12305 # correct SSSR count 205: ok 12306 # ring membership passed 205: ok 12307 # correct SSSR count 205: ok 12308 # ring membership passed 205: ok 12309 # correct SSSR count 205: ok 12310 # ring membership passed 205: ok 12311 # correct SSSR count 205: ok 12312 # ring membership passed 205: ok 12313 # correct SSSR count 205: ok 12314 # ring membership passed 205: ok 12315 # correct SSSR count 205: ok 12316 # ring membership passed 205: ok 12317 # correct SSSR count 205: ok 12318 # ring membership passed 205: ok 12319 # correct SSSR count 205: ok 12320 # ring membership passed 205: ok 12321 # correct SSSR count 205: ok 12322 # ring membership passed 205: ok 12323 # correct SSSR count 205: ok 12324 # ring membership passed 205: ok 12325 # correct SSSR count 205: ok 12326 # ring membership passed 205: ok 12327 # correct SSSR count 205: ok 12328 # ring membership passed 205: ok 12329 # correct SSSR count 205: ok 12330 # ring membership passed 205: ok 12331 # correct SSSR count 205: ok 12332 # ring membership passed 205: ok 12333 # correct SSSR count 205: ok 12334 # ring membership passed 205: ok 12335 # correct ring bond data 205: ok 12336 # correct ring bond data 205: ok 12337 # correct ring bond data 205: ok 12338 # correct ring bond data 205: ok 12339 # correct ring bond data 205: ok 12340 # correct ring bond data 205: ok 12341 # correct ring bond data 205: ok 12342 # correct ring bond data 205: ok 12343 # correct ring bond data 205: ok 12344 # correct ring bond data 205: ok 12345 # correct ring bond data 205: ok 12346 # correct ring bond data 205: ok 12347 # correct ring bond data 205: ok 12348 # correct ring bond data 205: ok 12349 # correct ring bond data 205: ok 12350 # correct ring bond data 205: ok 12351 # correct ring bond data 205: ok 12352 # correct ring bond data 205: ok 12353 # correct ring bond data 205: ok 12354 # correct ring bond data 205: ok 12355 # correct ring bond data 205: ok 12356 # correct ring bond data 205: ok 12357 # correct ring bond data 205: ok 12358 # correct ring bond data 205: ok 12359 # correct ring bond data 205: ok 12360 # correct ring bond data 205: ok 12361 # SSSR size matches reference 205: ok 12362 # correct SSSR count 205: ok 12363 # ring membership passed 205: ok 12364 # correct SSSR count 205: ok 12365 # ring membership passed 205: ok 12366 # correct SSSR count 205: ok 12367 # ring membership passed 205: ok 12368 # correct SSSR count 205: ok 12369 # ring membership passed 205: ok 12370 # correct SSSR count 205: ok 12371 # ring membership passed 205: ok 12372 # correct SSSR count 205: ok 12373 # ring membership passed 205: ok 12374 # correct SSSR count 205: ok 12375 # ring membership passed 205: ok 12376 # correct SSSR count 205: ok 12377 # ring membership passed 205: ok 12378 # correct SSSR count 205: ok 12379 # ring membership passed 205: ok 12380 # correct SSSR count 205: ok 12381 # ring membership passed 205: ok 12382 # correct SSSR count 205: ok 12383 # ring membership passed 205: ok 12384 # correct SSSR count 205: ok 12385 # ring membership passed 205: ok 12386 # correct SSSR count 205: ok 12387 # ring membership passed 205: ok 12388 # correct SSSR count 205: ok 12389 # ring membership passed 205: ok 12390 # correct SSSR count 205: ok 12391 # ring membership passed 205: ok 12392 # correct SSSR count 205: ok 12393 # ring membership passed 205: ok 12394 # correct SSSR count 205: ok 12395 # ring membership passed 205: ok 12396 # correct SSSR count 205: ok 12397 # ring membership passed 205: ok 12398 # correct SSSR count 205: ok 12399 # ring membership passed 205: ok 12400 # correct SSSR count 205: ok 12401 # ring membership passed 205: ok 12402 # correct SSSR count 205: ok 12403 # ring membership passed 205: ok 12404 # correct SSSR count 205: ok 12405 # ring membership passed 205: ok 12406 # correct SSSR count 205: ok 12407 # ring membership passed 205: ok 12408 # correct SSSR count 205: ok 12409 # ring membership passed 205: ok 12410 # correct SSSR count 205: ok 12411 # ring membership passed 205: ok 12412 # correct ring bond data 205: ok 12413 # correct ring bond data 205: ok 12414 # correct ring bond data 205: ok 12415 # correct ring bond data 205: ok 12416 # correct ring bond data 205: ok 12417 # correct ring bond data 205: ok 12418 # correct ring bond data 205: ok 12419 # correct ring bond data 205: ok 12420 # correct ring bond data 205: ok 12421 # correct ring bond data 205: ok 12422 # correct ring bond data 205: ok 12423 # correct ring bond data 205: ok 12424 # correct ring bond data 205: ok 12425 # correct ring bond data 205: ok 12426 # correct ring bond data 205: ok 12427 # correct ring bond data 205: ok 12428 # correct ring bond data 205: ok 12429 # correct ring bond data 205: ok 12430 # correct ring bond data 205: ok 12431 # correct ring bond data 205: ok 12432 # correct ring bond data 205: ok 12433 # correct ring bond data 205: ok 12434 # correct ring bond data 205: ok 12435 # correct ring bond data 205: ok 12436 # correct ring bond data 205: ok 12437 # correct ring bond data 205: ok 12438 # correct ring bond data 205: ok 12439 # correct ring bond data 205: ok 12440 # correct ring bond data 205: ok 12441 # SSSR size matches reference 205: ok 12442 # correct SSSR count 205: ok 12443 # ring membership passed 205: ok 12444 # correct SSSR count 205: ok 12445 # ring membership passed 205: ok 12446 # correct SSSR count 205: ok 12447 # ring membership passed 205: ok 12448 # correct SSSR count 205: ok 12449 # ring membership passed 205: ok 12450 # correct SSSR count 205: ok 12451 # ring membership passed 205: ok 12452 # correct SSSR count 205: ok 12453 # ring membership passed 205: ok 12454 # correct SSSR count 205: ok 12455 # ring membership passed 205: ok 12456 # correct SSSR count 205: ok 12457 # ring membership passed 205: ok 12458 # correct SSSR count 205: ok 12459 # ring membership passed 205: ok 12460 # correct SSSR count 205: ok 12461 # ring membership passed 205: ok 12462 # correct SSSR count 205: ok 12463 # ring membership passed 205: ok 12464 # correct SSSR count 205: ok 12465 # ring membership passed 205: ok 12466 # correct SSSR count 205: ok 12467 # ring membership passed 205: ok 12468 # correct SSSR count 205: ok 12469 # ring membership passed 205: ok 12470 # correct SSSR count 205: ok 12471 # ring membership passed 205: ok 12472 # correct SSSR count 205: ok 12473 # ring membership passed 205: ok 12474 # correct SSSR count 205: ok 12475 # ring membership passed 205: ok 12476 # correct SSSR count 205: ok 12477 # ring membership passed 205: ok 12478 # correct SSSR count 205: ok 12479 # ring membership passed 205: ok 12480 # correct SSSR count 205: ok 12481 # ring membership passed 205: ok 12482 # correct SSSR count 205: ok 12483 # ring membership passed 205: ok 12484 # correct SSSR count 205: ok 12485 # ring membership passed 205: ok 12486 # correct SSSR count 205: ok 12487 # ring membership passed 205: ok 12488 # correct SSSR count 205: ok 12489 # ring membership passed 205: ok 12490 # correct SSSR count 205: ok 12491 # ring membership passed 205: ok 12492 # correct SSSR count 205: ok 12493 # ring membership passed 205: ok 12494 # correct SSSR count 205: ok 12495 # ring membership passed 205: ok 12496 # correct SSSR count 205: ok 12497 # ring membership passed 205: ok 12498 # correct ring bond data 205: ok 12499 # correct ring bond data 205: ok 12500 # correct ring bond data 205: ok 12501 # correct ring bond data 205: ok 12502 # correct ring bond data 205: ok 12503 # correct ring bond data 205: ok 12504 # correct ring bond data 205: ok 12505 # correct ring bond data 205: ok 12506 # correct ring bond data 205: ok 12507 # correct ring bond data 205: ok 12508 # correct ring bond data 205: ok 12509 # correct ring bond data 205: ok 12510 # correct ring bond data 205: ok 12511 # correct ring bond data 205: ok 12512 # correct ring bond data 205: ok 12513 # correct ring bond data 205: ok 12514 # correct ring bond data 205: ok 12515 # correct ring bond data 205: ok 12516 # correct ring bond data 205: ok 12517 # correct ring bond data 205: ok 12518 # correct ring bond data 205: ok 12519 # correct ring bond data 205: ok 12520 # correct ring bond data 205: ok 12521 # correct ring bond data 205: ok 12522 # SSSR size matches reference 205: ok 12523 # correct SSSR count 205: ok 12524 # ring membership passed 205: ok 12525 # correct SSSR count 205: ok 12526 # ring membership passed 205: ok 12527 # correct SSSR count 205: ok 12528 # ring membership passed 205: ok 12529 # correct SSSR count 205: ok 12530 # ring membership passed 205: ok 12531 # correct SSSR count 205: ok 12532 # ring membership passed 205: ok 12533 # correct SSSR count 205: ok 12534 # ring membership passed 205: ok 12535 # correct SSSR count 205: ok 12536 # ring membership passed 205: ok 12537 # correct SSSR count 205: ok 12538 # ring membership passed 205: ok 12539 # correct SSSR count 205: ok 12540 # ring membership passed 205: ok 12541 # correct SSSR count 205: ok 12542 # ring membership passed 205: ok 12543 # correct SSSR count 205: ok 12544 # ring membership passed 205: ok 12545 # correct SSSR count 205: ok 12546 # ring membership passed 205: ok 12547 # correct SSSR count 205: ok 12548 # ring membership passed 205: ok 12549 # correct SSSR count 205: ok 12550 # ring membership passed 205: ok 12551 # correct SSSR count 205: ok 12552 # ring membership passed 205: ok 12553 # correct SSSR count 205: ok 12554 # ring membership passed 205: ok 12555 # correct SSSR count 205: ok 12556 # ring membership passed 205: ok 12557 # correct SSSR count 205: ok 12558 # ring membership passed 205: ok 12559 # correct SSSR count 205: ok 12560 # ring membership passed 205: ok 12561 # correct SSSR count 205: ok 12562 # ring membership passed 205: ok 12563 # correct SSSR count 205: ok 12564 # ring membership passed 205: ok 12565 # correct SSSR count 205: ok 12566 # ring membership passed 205: ok 12567 # correct SSSR count 205: ok 12568 # ring membership passed 205: ok 12569 # correct ring bond data 205: ok 12570 # correct ring bond data 205: ok 12571 # correct ring bond data 205: ok 12572 # correct ring bond data 205: ok 12573 # correct ring bond data 205: ok 12574 # correct ring bond data 205: ok 12575 # correct ring bond data 205: ok 12576 # correct ring bond data 205: ok 12577 # correct ring bond data 205: ok 12578 # correct ring bond data 205: ok 12579 # correct ring bond data 205: ok 12580 # correct ring bond data 205: ok 12581 # correct ring bond data 205: ok 12582 # correct ring bond data 205: ok 12583 # correct ring bond data 205: ok 12584 # SSSR size matches reference 205: ok 12585 # correct SSSR count 205: ok 12586 # ring membership passed 205: ok 12587 # correct SSSR count 205: ok 12588 # ring membership passed 205: ok 12589 # correct SSSR count 205: ok 12590 # ring membership passed 205: ok 12591 # correct SSSR count 205: ok 12592 # ring membership passed 205: ok 12593 # correct SSSR count 205: ok 12594 # ring membership passed 205: ok 12595 # correct SSSR count 205: ok 12596 # ring membership passed 205: ok 12597 # correct SSSR count 205: ok 12598 # ring membership passed 205: ok 12599 # correct SSSR count 205: ok 12600 # ring membership passed 205: ok 12601 # correct SSSR count 205: ok 12602 # ring membership passed 205: ok 12603 # correct SSSR count 205: ok 12604 # ring membership passed 205: ok 12605 # correct SSSR count 205: ok 12606 # ring membership passed 205: ok 12607 # correct SSSR count 205: ok 12608 # ring membership passed 205: ok 12609 # correct SSSR count 205: ok 12610 # ring membership passed 205: ok 12611 # correct SSSR count 205: ok 12612 # ring membership passed 205: ok 12613 # correct SSSR count 205: ok 12614 # ring membership passed 205: ok 12615 # correct ring bond data 205: ok 12616 # correct ring bond data 205: ok 12617 # correct ring bond data 205: ok 12618 # correct ring bond data 205: ok 12619 # correct ring bond data 205: ok 12620 # correct ring bond data 205: ok 12621 # correct ring bond data 205: ok 12622 # correct ring bond data 205: ok 12623 # correct ring bond data 205: ok 12624 # correct ring bond data 205: ok 12625 # correct ring bond data 205: ok 12626 # correct ring bond data 205: ok 12627 # correct ring bond data 205: ok 12628 # correct ring bond data 205: ok 12629 # correct ring bond data 205: ok 12630 # SSSR size matches reference 205: ok 12631 # correct SSSR count 205: ok 12632 # ring membership passed 205: ok 12633 # correct SSSR count 205: ok 12634 # ring membership passed 205: ok 12635 # correct SSSR count 205: ok 12636 # ring membership passed 205: ok 12637 # correct SSSR count 205: ok 12638 # ring membership passed 205: ok 12639 # correct SSSR count 205: ok 12640 # ring membership passed 205: ok 12641 # correct SSSR count 205: ok 12642 # ring membership passed 205: ok 12643 # correct SSSR count 205: ok 12644 # ring membership passed 205: ok 12645 # correct SSSR count 205: ok 12646 # ring membership passed 205: ok 12647 # correct SSSR count 205: ok 12648 # ring membership passed 205: ok 12649 # correct SSSR count 205: ok 12650 # ring membership passed 205: ok 12651 # correct SSSR count 205: ok 12652 # ring membership passed 205: ok 12653 # correct SSSR count 205: ok 12654 # ring membership passed 205: ok 12655 # correct SSSR count 205: ok 12656 # ring membership passed 205: ok 12657 # correct SSSR count 205: ok 12658 # ring membership passed 205: ok 12659 # correct SSSR count 205: ok 12660 # ring membership passed 205: ok 12661 # correct ring bond data 205: ok 12662 # correct ring bond data 205: ok 12663 # correct ring bond data 205: ok 12664 # correct ring bond data 205: ok 12665 # correct ring bond data 205: ok 12666 # correct ring bond data 205: ok 12667 # correct ring bond data 205: ok 12668 # correct ring bond data 205: ok 12669 # correct ring bond data 205: ok 12670 # correct ring bond data 205: ok 12671 # correct ring bond data 205: ok 12672 # correct ring bond data 205: ok 12673 # correct ring bond data 205: ok 12674 # correct ring bond data 205: ok 12675 # correct ring bond data 205: ok 12676 # correct ring bond data 205: ok 12677 # correct ring bond data 205: ok 12678 # correct ring bond data 205: ok 12679 # SSSR size matches reference 205: ok 12680 # correct SSSR count 205: ok 12681 # ring membership passed 205: ok 12682 # correct SSSR count 205: ok 12683 # ring membership passed 205: ok 12684 # correct SSSR count 205: ok 12685 # ring membership passed 205: ok 12686 # correct SSSR count 205: ok 12687 # ring membership passed 205: ok 12688 # correct SSSR count 205: ok 12689 # ring membership passed 205: ok 12690 # correct SSSR count 205: ok 12691 # ring membership passed 205: ok 12692 # correct SSSR count 205: ok 12693 # ring membership passed 205: ok 12694 # correct SSSR count 205: ok 12695 # ring membership passed 205: ok 12696 # correct SSSR count 205: ok 12697 # ring membership passed 205: ok 12698 # correct SSSR count 205: ok 12699 # ring membership passed 205: ok 12700 # correct SSSR count 205: ok 12701 # ring membership passed 205: ok 12702 # correct SSSR count 205: ok 12703 # ring membership passed 205: ok 12704 # correct SSSR count 205: ok 12705 # ring membership passed 205: ok 12706 # correct SSSR count 205: ok 12707 # ring membership passed 205: ok 12708 # correct SSSR count 205: ok 12709 # ring membership passed 205: ok 12710 # correct SSSR count 205: ok 12711 # ring membership passed 205: ok 12712 # correct SSSR count 205: ok 12713 # ring membership passed 205: ok 12714 # correct ring bond data 205: ok 12715 # correct ring bond data 205: ok 12716 # correct ring bond data 205: ok 12717 # correct ring bond data 205: ok 12718 # correct ring bond data 205: ok 12719 # correct ring bond data 205: ok 12720 # correct ring bond data 205: ok 12721 # correct ring bond data 205: ok 12722 # correct ring bond data 205: ok 12723 # correct ring bond data 205: ok 12724 # correct ring bond data 205: ok 12725 # correct ring bond data 205: ok 12726 # correct ring bond data 205: ok 12727 # correct ring bond data 205: ok 12728 # SSSR size matches reference 205: ok 12729 # correct SSSR count 205: ok 12730 # ring membership passed 205: ok 12731 # correct SSSR count 205: ok 12732 # ring membership passed 205: ok 12733 # correct SSSR count 205: ok 12734 # ring membership passed 205: ok 12735 # correct SSSR count 205: ok 12736 # ring membership passed 205: ok 12737 # correct SSSR count 205: ok 12738 # ring membership passed 205: ok 12739 # correct SSSR count 205: ok 12740 # ring membership passed 205: ok 12741 # correct SSSR count 205: ok 12742 # ring membership passed 205: ok 12743 # correct SSSR count 205: ok 12744 # ring membership passed 205: ok 12745 # correct SSSR count 205: ok 12746 # ring membership passed 205: ok 12747 # correct SSSR count 205: ok 12748 # ring membership passed 205: ok 12749 # correct SSSR count 205: ok 12750 # ring membership passed 205: ok 12751 # correct SSSR count 205: ok 12752 # ring membership passed 205: ok 12753 # correct SSSR count 205: ok 12754 # ring membership passed 205: ok 12755 # correct SSSR count 205: ok 12756 # ring membership passed 205: ok 12757 # correct ring bond data 205: ok 12758 # correct ring bond data 205: ok 12759 # correct ring bond data 205: ok 12760 # correct ring bond data 205: ok 12761 # correct ring bond data 205: ok 12762 # correct ring bond data 205: ok 12763 # correct ring bond data 205: ok 12764 # correct ring bond data 205: ok 12765 # SSSR size matches reference 205: ok 12766 # correct SSSR count 205: ok 12767 # ring membership passed 205: ok 12768 # correct SSSR count 205: ok 12769 # ring membership passed 205: ok 12770 # correct SSSR count 205: ok 12771 # ring membership passed 205: ok 12772 # correct SSSR count 205: ok 12773 # ring membership passed 205: ok 12774 # correct SSSR count 205: ok 12775 # ring membership passed 205: ok 12776 # correct SSSR count 205: ok 12777 # ring membership passed 205: ok 12778 # correct SSSR count 205: ok 12779 # ring membership passed 205: ok 12780 # correct SSSR count 205: ok 12781 # ring membership passed 205: ok 12782 # correct ring bond data 205: ok 12783 # correct ring bond data 205: ok 12784 # correct ring bond data 205: ok 12785 # correct ring bond data 205: ok 12786 # correct ring bond data 205: ok 12787 # correct ring bond data 205: ok 12788 # correct ring bond data 205: ok 12789 # correct ring bond data 205: ok 12790 # correct ring bond data 205: ok 12791 # correct ring bond data 205: ok 12792 # SSSR size matches reference 205: ok 12793 # correct SSSR count 205: ok 12794 # ring membership passed 205: ok 12795 # correct SSSR count 205: ok 12796 # ring membership passed 205: ok 12797 # correct SSSR count 205: ok 12798 # ring membership passed 205: ok 12799 # correct SSSR count 205: ok 12800 # ring membership passed 205: ok 12801 # correct SSSR count 205: ok 12802 # ring membership passed 205: ok 12803 # correct SSSR count 205: ok 12804 # ring membership passed 205: ok 12805 # correct SSSR count 205: ok 12806 # ring membership passed 205: ok 12807 # correct SSSR count 205: ok 12808 # ring membership passed 205: ok 12809 # correct SSSR count 205: ok 12810 # ring membership passed 205: ok 12811 # correct SSSR count 205: ok 12812 # ring membership passed 205: ok 12813 # correct ring bond data 205: ok 12814 # correct ring bond data 205: ok 12815 # correct ring bond data 205: ok 12816 # correct ring bond data 205: ok 12817 # correct ring bond data 205: ok 12818 # correct ring bond data 205: ok 12819 # correct ring bond data 205: ok 12820 # correct ring bond data 205: ok 12821 # correct ring bond data 205: ok 12822 # correct ring bond data 205: ok 12823 # correct ring bond data 205: ok 12824 # correct ring bond data 205: ok 12825 # correct ring bond data 205: ok 12826 # SSSR size matches reference 205: ok 12827 # correct SSSR count 205: ok 12828 # ring membership passed 205: ok 12829 # correct SSSR count 205: ok 12830 # ring membership passed 205: ok 12831 # correct SSSR count 205: ok 12832 # ring membership passed 205: ok 12833 # correct SSSR count 205: ok 12834 # ring membership passed 205: ok 12835 # correct SSSR count 205: ok 12836 # ring membership passed 205: ok 12837 # correct SSSR count 205: ok 12838 # ring membership passed 205: ok 12839 # correct SSSR count 205: ok 12840 # ring membership passed 205: ok 12841 # correct SSSR count 205: ok 12842 # ring membership passed 205: ok 12843 # correct SSSR count 205: ok 12844 # ring membership passed 205: ok 12845 # correct SSSR count 205: ok 12846 # ring membership passed 205: ok 12847 # correct SSSR count 205: ok 12848 # ring membership passed 205: ok 12849 # correct SSSR count 205: ok 12850 # ring membership passed 205: ok 12851 # correct SSSR count 205: ok 12852 # ring membership passed 205: ok 12853 # correct ring bond data 205: ok 12854 # correct ring bond data 205: ok 12855 # correct ring bond data 205: ok 12856 # correct ring bond data 205: ok 12857 # correct ring bond data 205: ok 12858 # correct ring bond data 205: ok 12859 # correct ring bond data 205: ok 12860 # correct ring bond data 205: ok 12861 # correct ring bond data 205: ok 12862 # SSSR size matches reference 205: ok 12863 # correct SSSR count 205: ok 12864 # ring membership passed 205: ok 12865 # correct SSSR count 205: ok 12866 # ring membership passed 205: ok 12867 # correct SSSR count 205: ok 12868 # ring membership passed 205: ok 12869 # correct SSSR count 205: ok 12870 # ring membership passed 205: ok 12871 # correct SSSR count 205: ok 12872 # ring membership passed 205: ok 12873 # correct SSSR count 205: ok 12874 # ring membership passed 205: ok 12875 # correct SSSR count 205: ok 12876 # ring membership passed 205: ok 12877 # correct SSSR count 205: ok 12878 # ring membership passed 205: ok 12879 # correct SSSR count 205: ok 12880 # ring membership passed 205: ok 12881 # correct ring bond data 205: ok 12882 # correct ring bond data 205: ok 12883 # correct ring bond data 205: ok 12884 # correct ring bond data 205: ok 12885 # correct ring bond data 205: ok 12886 # correct ring bond data 205: ok 12887 # correct ring bond data 205: ok 12888 # SSSR size matches reference 205: ok 12889 # correct SSSR count 205: ok 12890 # ring membership passed 205: ok 12891 # correct SSSR count 205: ok 12892 # ring membership passed 205: ok 12893 # correct SSSR count 205: ok 12894 # ring membership passed 205: ok 12895 # correct SSSR count 205: ok 12896 # ring membership passed 205: ok 12897 # correct SSSR count 205: ok 12898 # ring membership passed 205: ok 12899 # correct SSSR count 205: ok 12900 # ring membership passed 205: ok 12901 # correct SSSR count 205: ok 12902 # ring membership passed 205: ok 12903 # correct SSSR count 205: ok 12904 # ring membership passed 205: ok 12905 # correct ring bond data 205: ok 12906 # correct ring bond data 205: ok 12907 # correct ring bond data 205: ok 12908 # correct ring bond data 205: ok 12909 # correct ring bond data 205: ok 12910 # correct ring bond data 205: ok 12911 # correct ring bond data 205: ok 12912 # correct ring bond data 205: ok 12913 # correct ring bond data 205: ok 12914 # SSSR size matches reference 205: ok 12915 # correct SSSR count 205: ok 12916 # ring membership passed 205: ok 12917 # correct SSSR count 205: ok 12918 # ring membership passed 205: ok 12919 # correct SSSR count 205: ok 12920 # ring membership passed 205: ok 12921 # correct SSSR count 205: ok 12922 # ring membership passed 205: ok 12923 # correct SSSR count 205: ok 12924 # ring membership passed 205: ok 12925 # correct SSSR count 205: ok 12926 # ring membership passed 205: ok 12927 # correct SSSR count 205: ok 12928 # ring membership passed 205: ok 12929 # correct SSSR count 205: ok 12930 # ring membership passed 205: ok 12931 # correct SSSR count 205: ok 12932 # ring membership passed 205: ok 12933 # correct SSSR count 205: ok 12934 # ring membership passed 205: ok 12935 # correct ring bond data 205: ok 12936 # correct ring bond data 205: ok 12937 # correct ring bond data 205: ok 12938 # correct ring bond data 205: ok 12939 # correct ring bond data 205: ok 12940 # correct ring bond data 205: ok 12941 # correct ring bond data 205: ok 12942 # correct ring bond data 205: ok 12943 # correct ring bond data 205: ok 12944 # correct ring bond data 205: ok 12945 # correct ring bond data 205: ok 12946 # correct ring bond data 205: ok 12947 # SSSR size matches reference 205: ok 12948 # correct SSSR count 205: ok 12949 # ring membership passed 205: ok 12950 # correct SSSR count 205: ok 12951 # ring membership passed 205: ok 12952 # correct SSSR count 205: ok 12953 # ring membership passed 205: ok 12954 # correct SSSR count 205: ok 12955 # ring membership passed 205: ok 12956 # correct SSSR count 205: ok 12957 # ring membership passed 205: ok 12958 # correct SSSR count 205: ok 12959 # ring membership passed 205: ok 12960 # correct SSSR count 205: ok 12961 # ring membership passed 205: ok 12962 # correct SSSR count 205: ok 12963 # ring membership passed 205: ok 12964 # correct SSSR count 205: ok 12965 # ring membership passed 205: ok 12966 # correct SSSR count 205: ok 12967 # ring membership passed 205: ok 12968 # correct SSSR count 205: ok 12969 # ring membership passed 205: ok 12970 # correct SSSR count 205: ok 12971 # ring membership passed 205: ok 12972 # correct SSSR count 205: ok 12973 # ring membership passed 205: ok 12974 # correct ring bond data 205: ok 12975 # correct ring bond data 205: ok 12976 # correct ring bond data 205: ok 12977 # correct ring bond data 205: ok 12978 # correct ring bond data 205: ok 12979 # correct ring bond data 205: ok 12980 # correct ring bond data 205: ok 12981 # correct ring bond data 205: ok 12982 # correct ring bond data 205: ok 12983 # correct ring bond data 205: ok 12984 # correct ring bond data 205: ok 12985 # correct ring bond data 205: ok 12986 # correct ring bond data 205: ok 12987 # correct ring bond data 205: ok 12988 # correct ring bond data 205: ok 12989 # correct ring bond data 205: ok 12990 # correct ring bond data 205: ok 12991 # correct ring bond data 205: ok 12992 # correct ring bond data 205: ok 12993 # correct ring bond data 205: ok 12994 # correct ring bond data 205: ok 12995 # correct ring bond data 205: ok 12996 # correct ring bond data 205: ok 12997 # SSSR size matches reference 205: ok 12998 # correct SSSR count 205: ok 12999 # ring membership passed 205: ok 13000 # correct SSSR count 205: ok 13001 # ring membership passed 205: ok 13002 # correct SSSR count 205: ok 13003 # ring membership passed 205: ok 13004 # correct SSSR count 205: ok 13005 # ring membership passed 205: ok 13006 # correct SSSR count 205: ok 13007 # ring membership passed 205: ok 13008 # correct SSSR count 205: ok 13009 # ring membership passed 205: ok 13010 # correct SSSR count 205: ok 13011 # ring membership passed 205: ok 13012 # correct SSSR count 205: ok 13013 # ring membership passed 205: ok 13014 # correct SSSR count 205: ok 13015 # ring membership passed 205: ok 13016 # correct SSSR count 205: ok 13017 # ring membership passed 205: ok 13018 # correct SSSR count 205: ok 13019 # ring membership passed 205: ok 13020 # correct SSSR count 205: ok 13021 # ring membership passed 205: ok 13022 # correct SSSR count 205: ok 13023 # ring membership passed 205: ok 13024 # correct SSSR count 205: ok 13025 # ring membership passed 205: ok 13026 # correct SSSR count 205: ok 13027 # ring membership passed 205: ok 13028 # correct SSSR count 205: ok 13029 # ring membership passed 205: ok 13030 # correct SSSR count 205: ok 13031 # ring membership passed 205: ok 13032 # correct SSSR count 205: ok 13033 # ring membership passed 205: ok 13034 # correct SSSR count 205: ok 13035 # ring membership passed 205: ok 13036 # correct SSSR count 205: ok 13037 # ring membership passed 205: ok 13038 # correct SSSR count 205: ok 13039 # ring membership passed 205: ok 13040 # correct ring bond data 205: ok 13041 # correct ring bond data 205: ok 13042 # correct ring bond data 205: ok 13043 # correct ring bond data 205: ok 13044 # correct ring bond data 205: ok 13045 # correct ring bond data 205: ok 13046 # correct ring bond data 205: ok 13047 # correct ring bond data 205: ok 13048 # correct ring bond data 205: ok 13049 # correct ring bond data 205: ok 13050 # correct ring bond data 205: ok 13051 # correct ring bond data 205: ok 13052 # SSSR size matches reference 205: ok 13053 # correct SSSR count 205: ok 13054 # ring membership passed 205: ok 13055 # correct SSSR count 205: ok 13056 # ring membership passed 205: ok 13057 # correct SSSR count 205: ok 13058 # ring membership passed 205: ok 13059 # correct SSSR count 205: ok 13060 # ring membership passed 205: ok 13061 # correct SSSR count 205: ok 13062 # ring membership passed 205: ok 13063 # correct SSSR count 205: ok 13064 # ring membership passed 205: ok 13065 # correct SSSR count 205: ok 13066 # ring membership passed 205: ok 13067 # correct SSSR count 205: ok 13068 # ring membership passed 205: ok 13069 # correct SSSR count 205: ok 13070 # ring membership passed 205: ok 13071 # correct SSSR count 205: ok 13072 # ring membership passed 205: ok 13073 # correct SSSR count 205: ok 13074 # ring membership passed 205: ok 13075 # correct SSSR count 205: ok 13076 # ring membership passed 205: ok 13077 # correct ring bond data 205: ok 13078 # correct ring bond data 205: ok 13079 # correct ring bond data 205: ok 13080 # correct ring bond data 205: ok 13081 # correct ring bond data 205: ok 13082 # correct ring bond data 205: ok 13083 # correct ring bond data 205: ok 13084 # correct ring bond data 205: ok 13085 # correct ring bond data 205: ok 13086 # correct ring bond data 205: ok 13087 # correct ring bond data 205: ok 13088 # correct ring bond data 205: ok 13089 # correct ring bond data 205: ok 13090 # correct ring bond data 205: ok 13091 # correct ring bond data 205: ok 13092 # correct ring bond data 205: ok 13093 # correct ring bond data 205: ok 13094 # correct ring bond data 205: ok 13095 # correct ring bond data 205: ok 13096 # correct ring bond data 205: ok 13097 # correct ring bond data 205: ok 13098 # correct ring bond data 205: ok 13099 # SSSR size matches reference 205: ok 13100 # correct SSSR count 205: ok 13101 # ring membership passed 205: ok 13102 # correct SSSR count 205: ok 13103 # ring membership passed 205: ok 13104 # correct SSSR count 205: ok 13105 # ring membership passed 205: ok 13106 # correct SSSR count 205: ok 13107 # ring membership passed 205: ok 13108 # correct SSSR count 205: ok 13109 # ring membership passed 205: ok 13110 # correct SSSR count 205: ok 13111 # ring membership passed 205: ok 13112 # correct SSSR count 205: ok 13113 # ring membership passed 205: ok 13114 # correct SSSR count 205: ok 13115 # ring membership passed 205: ok 13116 # correct SSSR count 205: ok 13117 # ring membership passed 205: ok 13118 # correct SSSR count 205: ok 13119 # ring membership passed 205: ok 13120 # correct SSSR count 205: ok 13121 # ring membership passed 205: ok 13122 # correct SSSR count 205: ok 13123 # ring membership passed 205: ok 13124 # correct SSSR count 205: ok 13125 # ring membership passed 205: ok 13126 # correct SSSR count 205: ok 13127 # ring membership passed 205: ok 13128 # correct SSSR count 205: ok 13129 # ring membership passed 205: ok 13130 # correct SSSR count 205: ok 13131 # ring membership passed 205: ok 13132 # correct SSSR count 205: ok 13133 # ring membership passed 205: ok 13134 # correct SSSR count 205: ok 13135 # ring membership passed 205: ok 13136 # correct SSSR count 205: ok 13137 # ring membership passed 205: ok 13138 # correct ring bond data 205: ok 13139 # correct ring bond data 205: ok 13140 # correct ring bond data 205: ok 13141 # correct ring bond data 205: ok 13142 # correct ring bond data 205: ok 13143 # correct ring bond data 205: ok 13144 # correct ring bond data 205: ok 13145 # correct ring bond data 205: ok 13146 # correct ring bond data 205: ok 13147 # correct ring bond data 205: ok 13148 # SSSR size matches reference 205: ok 13149 # correct SSSR count 205: ok 13150 # ring membership passed 205: ok 13151 # correct SSSR count 205: ok 13152 # ring membership passed 205: ok 13153 # correct SSSR count 205: ok 13154 # ring membership passed 205: ok 13155 # correct SSSR count 205: ok 13156 # ring membership passed 205: ok 13157 # correct SSSR count 205: ok 13158 # ring membership passed 205: ok 13159 # correct SSSR count 205: ok 13160 # ring membership passed 205: ok 13161 # correct SSSR count 205: ok 13162 # ring membership passed 205: ok 13163 # correct SSSR count 205: ok 13164 # ring membership passed 205: ok 13165 # correct SSSR count 205: ok 13166 # ring membership passed 205: ok 13167 # correct SSSR count 205: ok 13168 # ring membership passed 205: ok 13169 # correct ring bond data 205: ok 13170 # correct ring bond data 205: ok 13171 # correct ring bond data 205: ok 13172 # correct ring bond data 205: ok 13173 # correct ring bond data 205: ok 13174 # correct ring bond data 205: ok 13175 # correct ring bond data 205: ok 13176 # correct ring bond data 205: ok 13177 # correct ring bond data 205: ok 13178 # correct ring bond data 205: ok 13179 # correct ring bond data 205: ok 13180 # correct ring bond data 205: ok 13181 # correct ring bond data 205: ok 13182 # correct ring bond data 205: ok 13183 # correct ring bond data 205: ok 13184 # correct ring bond data 205: ok 13185 # correct ring bond data 205: ok 13186 # correct ring bond data 205: ok 13187 # correct ring bond data 205: ok 13188 # correct ring bond data 205: ok 13189 # correct ring bond data 205: ok 13190 # correct ring bond data 205: ok 13191 # correct ring bond data 205: ok 13192 # correct ring bond data 205: ok 13193 # correct ring bond data 205: ok 13194 # correct ring bond data 205: ok 13195 # correct ring bond data 205: ok 13196 # correct ring bond data 205: ok 13197 # correct ring bond data 205: ok 13198 # correct ring bond data 205: ok 13199 # correct ring bond data 205: ok 13200 # correct ring bond data 205: ok 13201 # correct ring bond data 205: ok 13202 # correct ring bond data 205: ok 13203 # correct ring bond data 205: ok 13204 # correct ring bond data 205: ok 13205 # correct ring bond data 205: ok 13206 # correct ring bond data 205: ok 13207 # correct ring bond data 205: ok 13208 # correct ring bond data 205: ok 13209 # correct ring bond data 205: ok 13210 # correct ring bond data 205: ok 13211 # correct ring bond data 205: ok 13212 # correct ring bond data 205: ok 13213 # correct ring bond data 205: ok 13214 # correct ring bond data 205: ok 13215 # correct ring bond data 205: ok 13216 # correct ring bond data 205: ok 13217 # correct ring bond data 205: ok 13218 # correct ring bond data 205: ok 13219 # correct ring bond data 205: ok 13220 # correct ring bond data 205: ok 13221 # correct ring bond data 205: ok 13222 # correct ring bond data 205: ok 13223 # correct ring bond data 205: ok 13224 # correct ring bond data 205: ok 13225 # SSSR size matches reference 205: ok 13226 # correct SSSR count 205: ok 13227 # ring membership passed 205: ok 13228 # correct SSSR count 205: ok 13229 # ring membership passed 205: ok 13230 # correct SSSR count 205: ok 13231 # ring membership passed 205: ok 13232 # correct SSSR count 205: ok 13233 # ring membership passed 205: ok 13234 # correct SSSR count 205: ok 13235 # ring membership passed 205: ok 13236 # correct SSSR count 205: ok 13237 # ring membership passed 205: ok 13238 # correct SSSR count 205: ok 13239 # ring membership passed 205: ok 13240 # correct SSSR count 205: ok 13241 # ring membership passed 205: ok 13242 # correct SSSR count 205: ok 13243 # ring membership passed 205: ok 13244 # correct SSSR count 205: ok 13245 # ring membership passed 205: ok 13246 # correct SSSR count 205: ok 13247 # ring membership passed 205: ok 13248 # correct SSSR count 205: ok 13249 # ring membership passed 205: ok 13250 # correct SSSR count 205: ok 13251 # ring membership passed 205: ok 13252 # correct SSSR count 205: ok 13253 # ring membership passed 205: ok 13254 # correct SSSR count 205: ok 13255 # ring membership passed 205: ok 13256 # correct SSSR count 205: ok 13257 # ring membership passed 205: ok 13258 # correct SSSR count 205: ok 13259 # ring membership passed 205: ok 13260 # correct SSSR count 205: ok 13261 # ring membership passed 205: ok 13262 # correct SSSR count 205: ok 13263 # ring membership passed 205: ok 13264 # correct SSSR count 205: ok 13265 # ring membership passed 205: ok 13266 # correct SSSR count 205: ok 13267 # ring membership passed 205: ok 13268 # correct SSSR count 205: ok 13269 # ring membership passed 205: ok 13270 # correct SSSR count 205: ok 13271 # ring membership passed 205: ok 13272 # correct SSSR count 205: ok 13273 # ring membership passed 205: ok 13274 # correct SSSR count 205: ok 13275 # ring membership passed 205: ok 13276 # correct SSSR count 205: ok 13277 # ring membership passed 205: ok 13278 # correct SSSR count 205: ok 13279 # ring membership passed 205: ok 13280 # correct SSSR count 205: ok 13281 # ring membership passed 205: ok 13282 # correct SSSR count 205: ok 13283 # ring membership passed 205: ok 13284 # correct SSSR count 205: ok 13285 # ring membership passed 205: ok 13286 # correct SSSR count 205: ok 13287 # ring membership passed 205: ok 13288 # correct SSSR count 205: ok 13289 # ring membership passed 205: ok 13290 # correct SSSR count 205: ok 13291 # ring membership passed 205: ok 13292 # correct SSSR count 205: ok 13293 # ring membership passed 205: ok 13294 # correct SSSR count 205: ok 13295 # ring membership passed 205: ok 13296 # correct SSSR count 205: ok 13297 # ring membership passed 205: ok 13298 # correct SSSR count 205: ok 13299 # ring membership passed 205: ok 13300 # correct SSSR count 205: ok 13301 # ring membership passed 205: ok 13302 # correct SSSR count 205: ok 13303 # ring membership passed 205: ok 13304 # correct SSSR count 205: ok 13305 # ring membership passed 205: ok 13306 # correct SSSR count 205: ok 13307 # ring membership passed 205: ok 13308 # correct SSSR count 205: ok 13309 # ring membership passed 205: ok 13310 # correct SSSR count 205: ok 13311 # ring membership passed 205: ok 13312 # correct SSSR count 205: ok 13313 # ring membership passed 205: ok 13314 # correct SSSR count 205: ok 13315 # ring membership passed 205: ok 13316 # correct SSSR count 205: ok 13317 # ring membership passed 205: ok 13318 # correct SSSR count 205: ok 13319 # ring membership passed 205: ok 13320 # correct SSSR count 205: ok 13321 # ring membership passed 205: ok 13322 # correct SSSR count 205: ok 13323 # ring membership passed 205: ok 13324 # correct SSSR count 205: ok 13325 # ring membership passed 205: ok 13326 # correct SSSR count 205: ok 13327 # ring membership passed 205: ok 13328 # correct ring bond data 205: ok 13329 # correct ring bond data 205: ok 13330 # correct ring bond data 205: ok 13331 # correct ring bond data 205: ok 13332 # correct ring bond data 205: ok 13333 # correct ring bond data 205: ok 13334 # correct ring bond data 205: ok 13335 # correct ring bond data 205: ok 13336 # correct ring bond data 205: ok 13337 # correct ring bond data 205: ok 13338 # SSSR size matches reference 205: ok 13339 # correct SSSR count 205: ok 13340 # ring membership passed 205: ok 13341 # correct SSSR count 205: ok 13342 # ring membership passed 205: ok 13343 # correct SSSR count 205: ok 13344 # ring membership passed 205: ok 13345 # correct SSSR count 205: ok 13346 # ring membership passed 205: ok 13347 # correct SSSR count 205: ok 13348 # ring membership passed 205: ok 13349 # correct SSSR count 205: ok 13350 # ring membership passed 205: ok 13351 # correct SSSR count 205: ok 13352 # ring membership passed 205: ok 13353 # correct SSSR count 205: ok 13354 # ring membership passed 205: ok 13355 # correct SSSR count 205: ok 13356 # ring membership passed 205: ok 13357 # correct SSSR count 205: ok 13358 # ring membership passed 205: ok 13359 # correct ring bond data 205: ok 13360 # correct ring bond data 205: ok 13361 # correct ring bond data 205: ok 13362 # correct ring bond data 205: ok 13363 # correct ring bond data 205: ok 13364 # correct ring bond data 205: ok 13365 # correct ring bond data 205: ok 13366 # correct ring bond data 205: ok 13367 # correct ring bond data 205: ok 13368 # correct ring bond data 205: ok 13369 # correct ring bond data 205: ok 13370 # correct ring bond data 205: ok 13371 # correct ring bond data 205: ok 13372 # correct ring bond data 205: ok 13373 # correct ring bond data 205: ok 13374 # correct ring bond data 205: ok 13375 # correct ring bond data 205: ok 13376 # correct ring bond data 205: ok 13377 # correct ring bond data 205: ok 13378 # correct ring bond data 205: ok 13379 # correct ring bond data 205: ok 13380 # correct ring bond data 205: ok 13381 # correct ring bond data 205: ok 13382 # correct ring bond data 205: ok 13383 # correct ring bond data 205: ok 13384 # correct ring bond data 205: ok 13385 # correct ring bond data 205: ok 13386 # correct ring bond data 205: ok 13387 # correct ring bond data 205: ok 13388 # correct ring bond data 205: ok 13389 # correct ring bond data 205: ok 13390 # correct ring bond data 205: ok 13391 # correct ring bond data 205: ok 13392 # correct ring bond data 205: ok 13393 # correct ring bond data 205: ok 13394 # correct ring bond data 205: ok 13395 # correct ring bond data 205: ok 13396 # correct ring bond data 205: ok 13397 # correct ring bond data 205: ok 13398 # correct ring bond data 205: ok 13399 # correct ring bond data 205: ok 13400 # correct ring bond data 205: ok 13401 # correct ring bond data 205: ok 13402 # correct ring bond data 205: ok 13403 # SSSR size matches reference 205: ok 13404 # correct SSSR count 205: ok 13405 # ring membership passed 205: ok 13406 # correct SSSR count 205: ok 13407 # ring membership passed 205: ok 13408 # correct SSSR count 205: ok 13409 # ring membership passed 205: ok 13410 # correct SSSR count 205: ok 13411 # ring membership passed 205: ok 13412 # correct SSSR count 205: ok 13413 # ring membership passed 205: ok 13414 # correct SSSR count 205: ok 13415 # ring membership passed 205: ok 13416 # correct SSSR count 205: ok 13417 # ring membership passed 205: ok 13418 # correct SSSR count 205: ok 13419 # ring membership passed 205: ok 13420 # correct SSSR count 205: ok 13421 # ring membership passed 205: ok 13422 # correct SSSR count 205: ok 13423 # ring membership passed 205: ok 13424 # correct SSSR count 205: ok 13425 # ring membership passed 205: ok 13426 # correct SSSR count 205: ok 13427 # ring membership passed 205: ok 13428 # correct SSSR count 205: ok 13429 # ring membership passed 205: ok 13430 # correct SSSR count 205: ok 13431 # ring membership passed 205: ok 13432 # correct SSSR count 205: ok 13433 # ring membership passed 205: ok 13434 # correct SSSR count 205: ok 13435 # ring membership passed 205: ok 13436 # correct SSSR count 205: ok 13437 # ring membership passed 205: ok 13438 # correct SSSR count 205: ok 13439 # ring membership passed 205: ok 13440 # correct SSSR count 205: ok 13441 # ring membership passed 205: ok 13442 # correct SSSR count 205: ok 13443 # ring membership passed 205: ok 13444 # correct SSSR count 205: ok 13445 # ring membership passed 205: ok 13446 # correct SSSR count 205: ok 13447 # ring membership passed 205: ok 13448 # correct SSSR count 205: ok 13449 # ring membership passed 205: ok 13450 # correct SSSR count 205: ok 13451 # ring membership passed 205: ok 13452 # correct SSSR count 205: ok 13453 # ring membership passed 205: ok 13454 # correct SSSR count 205: ok 13455 # ring membership passed 205: ok 13456 # correct SSSR count 205: ok 13457 # ring membership passed 205: ok 13458 # correct SSSR count 205: ok 13459 # ring membership passed 205: ok 13460 # correct SSSR count 205: ok 13461 # ring membership passed 205: ok 13462 # correct SSSR count 205: ok 13463 # ring membership passed 205: ok 13464 # correct SSSR count 205: ok 13465 # ring membership passed 205: ok 13466 # correct SSSR count 205: ok 13467 # ring membership passed 205: ok 13468 # correct SSSR count 205: ok 13469 # ring membership passed 205: ok 13470 # correct SSSR count 205: ok 13471 # ring membership passed 205: ok 13472 # correct SSSR count 205: ok 13473 # ring membership passed 205: ok 13474 # correct SSSR count 205: ok 13475 # ring membership passed 205: ok 13476 # correct SSSR count 205: ok 13477 # ring membership passed 205: ok 13478 # correct SSSR count 205: ok 13479 # ring membership passed 205: ok 13480 # correct SSSR count 205: ok 13481 # ring membership passed 205: ok 13482 # correct SSSR count 205: ok 13483 # ring membership passed 205: ok 13484 # correct SSSR count 205: ok 13485 # ring membership passed 205: ok 13486 # correct ring bond data 205: ok 13487 # correct ring bond data 205: ok 13488 # correct ring bond data 205: ok 13489 # correct ring bond data 205: ok 13490 # correct ring bond data 205: ok 13491 # correct ring bond data 205: ok 13492 # correct ring bond data 205: ok 13493 # correct ring bond data 205: ok 13494 # correct ring bond data 205: ok 13495 # correct ring bond data 205: ok 13496 # correct ring bond data 205: ok 13497 # correct ring bond data 205: ok 13498 # correct ring bond data 205: ok 13499 # correct ring bond data 205: ok 13500 # correct ring bond data 205: ok 13501 # correct ring bond data 205: ok 13502 # correct ring bond data 205: ok 13503 # correct ring bond data 205: ok 13504 # correct ring bond data 205: ok 13505 # correct ring bond data 205: ok 13506 # correct ring bond data 205: ok 13507 # correct ring bond data 205: ok 13508 # correct ring bond data 205: ok 13509 # correct ring bond data 205: ok 13510 # correct ring bond data 205: ok 13511 # correct ring bond data 205: ok 13512 # correct ring bond data 205: ok 13513 # correct ring bond data 205: ok 13514 # correct ring bond data 205: ok 13515 # correct ring bond data 205: ok 13516 # correct ring bond data 205: ok 13517 # correct ring bond data 205: ok 13518 # correct ring bond data 205: ok 13519 # correct ring bond data 205: ok 13520 # correct ring bond data 205: ok 13521 # correct ring bond data 205: ok 13522 # correct ring bond data 205: ok 13523 # correct ring bond data 205: ok 13524 # SSSR size matches reference 205: ok 13525 # correct SSSR count 205: ok 13526 # ring membership passed 205: ok 13527 # correct SSSR count 205: ok 13528 # ring membership passed 205: ok 13529 # correct SSSR count 205: ok 13530 # ring membership passed 205: ok 13531 # correct SSSR count 205: ok 13532 # ring membership passed 205: ok 13533 # correct SSSR count 205: ok 13534 # ring membership passed 205: ok 13535 # correct SSSR count 205: ok 13536 # ring membership passed 205: ok 13537 # correct SSSR count 205: ok 13538 # ring membership passed 205: ok 13539 # correct SSSR count 205: ok 13540 # ring membership passed 205: ok 13541 # correct SSSR count 205: ok 13542 # ring membership passed 205: ok 13543 # correct SSSR count 205: ok 13544 # ring membership passed 205: ok 13545 # correct SSSR count 205: ok 13546 # ring membership passed 205: ok 13547 # correct SSSR count 205: ok 13548 # ring membership passed 205: ok 13549 # correct SSSR count 205: ok 13550 # ring membership passed 205: ok 13551 # correct SSSR count 205: ok 13552 # ring membership passed 205: ok 13553 # correct SSSR count 205: ok 13554 # ring membership passed 205: ok 13555 # correct SSSR count 205: ok 13556 # ring membership passed 205: ok 13557 # correct SSSR count 205: ok 13558 # ring membership passed 205: ok 13559 # correct SSSR count 205: ok 13560 # ring membership passed 205: ok 13561 # correct SSSR count 205: ok 13562 # ring membership passed 205: ok 13563 # correct SSSR count 205: ok 13564 # ring membership passed 205: ok 13565 # correct SSSR count 205: ok 13566 # ring membership passed 205: ok 13567 # correct SSSR count 205: ok 13568 # ring membership passed 205: ok 13569 # correct SSSR count 205: ok 13570 # ring membership passed 205: ok 13571 # correct SSSR count 205: ok 13572 # ring membership passed 205: ok 13573 # correct SSSR count 205: ok 13574 # ring membership passed 205: ok 13575 # correct SSSR count 205: ok 13576 # ring membership passed 205: ok 13577 # correct SSSR count 205: ok 13578 # ring membership passed 205: ok 13579 # correct SSSR count 205: ok 13580 # ring membership passed 205: ok 13581 # correct SSSR count 205: ok 13582 # ring membership passed 205: ok 13583 # correct SSSR count 205: ok 13584 # ring membership passed 205: ok 13585 # correct SSSR count 205: ok 13586 # ring membership passed 205: ok 13587 # correct SSSR count 205: ok 13588 # ring membership passed 205: ok 13589 # correct SSSR count 205: ok 13590 # ring membership passed 205: ok 13591 # correct SSSR count 205: ok 13592 # ring membership passed 205: ok 13593 # correct SSSR count 205: ok 13594 # ring membership passed 205: ok 13595 # correct SSSR count 205: ok 13596 # ring membership passed 205: ok 13597 # correct ring bond data 205: ok 13598 # correct ring bond data 205: ok 13599 # correct ring bond data 205: ok 13600 # correct ring bond data 205: ok 13601 # correct ring bond data 205: ok 13602 # correct ring bond data 205: ok 13603 # correct ring bond data 205: ok 13604 # correct ring bond data 205: ok 13605 # correct ring bond data 205: ok 13606 # correct ring bond data 205: ok 13607 # correct ring bond data 205: ok 13608 # correct ring bond data 205: ok 13609 # correct ring bond data 205: ok 13610 # correct ring bond data 205: ok 13611 # correct ring bond data 205: ok 13612 # correct ring bond data 205: ok 13613 # correct ring bond data 205: ok 13614 # correct ring bond data 205: ok 13615 # correct ring bond data 205: ok 13616 # correct ring bond data 205: ok 13617 # correct ring bond data 205: ok 13618 # correct ring bond data 205: ok 13619 # correct ring bond data 205: ok 13620 # correct ring bond data 205: ok 13621 # correct ring bond data 205: ok 13622 # correct ring bond data 205: ok 13623 # correct ring bond data 205: ok 13624 # correct ring bond data 205: ok 13625 # correct ring bond data 205: ok 13626 # correct ring bond data 205: ok 13627 # correct ring bond data 205: ok 13628 # correct ring bond data 205: ok 13629 # correct ring bond data 205: ok 13630 # correct ring bond data 205: ok 13631 # correct ring bond data 205: ok 13632 # correct ring bond data 205: ok 13633 # correct ring bond data 205: ok 13634 # correct ring bond data 205: ok 13635 # correct ring bond data 205: ok 13636 # correct ring bond data 205: ok 13637 # correct ring bond data 205: ok 13638 # correct ring bond data 205: ok 13639 # correct ring bond data 205: ok 13640 # correct ring bond data 205: ok 13641 # SSSR size matches reference 205: ok 13642 # correct SSSR count 205: ok 13643 # ring membership passed 205: ok 13644 # correct SSSR count 205: ok 13645 # ring membership passed 205: ok 13646 # correct SSSR count 205: ok 13647 # ring membership passed 205: ok 13648 # correct SSSR count 205: ok 13649 # ring membership passed 205: ok 13650 # correct SSSR count 205: ok 13651 # ring membership passed 205: ok 13652 # correct SSSR count 205: ok 13653 # ring membership passed 205: ok 13654 # correct SSSR count 205: ok 13655 # ring membership passed 205: ok 13656 # correct SSSR count 205: ok 13657 # ring membership passed 205: ok 13658 # correct SSSR count 205: ok 13659 # ring membership passed 205: ok 13660 # correct SSSR count 205: ok 13661 # ring membership passed 205: ok 13662 # correct SSSR count 205: ok 13663 # ring membership passed 205: ok 13664 # correct SSSR count 205: ok 13665 # ring membership passed 205: ok 13666 # correct SSSR count 205: ok 13667 # ring membership passed 205: ok 13668 # correct SSSR count 205: ok 13669 # ring membership passed 205: ok 13670 # correct SSSR count 205: ok 13671 # ring membership passed 205: ok 13672 # correct SSSR count 205: ok 13673 # ring membership passed 205: ok 13674 # correct SSSR count 205: ok 13675 # ring membership passed 205: ok 13676 # correct SSSR count 205: ok 13677 # ring membership passed 205: ok 13678 # correct SSSR count 205: ok 13679 # ring membership passed 205: ok 13680 # correct SSSR count 205: ok 13681 # ring membership passed 205: ok 13682 # correct SSSR count 205: ok 13683 # ring membership passed 205: ok 13684 # correct SSSR count 205: ok 13685 # ring membership passed 205: ok 13686 # correct SSSR count 205: ok 13687 # ring membership passed 205: ok 13688 # correct SSSR count 205: ok 13689 # ring membership passed 205: ok 13690 # correct SSSR count 205: ok 13691 # ring membership passed 205: ok 13692 # correct SSSR count 205: ok 13693 # ring membership passed 205: ok 13694 # correct SSSR count 205: ok 13695 # ring membership passed 205: ok 13696 # correct SSSR count 205: ok 13697 # ring membership passed 205: ok 13698 # correct SSSR count 205: ok 13699 # ring membership passed 205: ok 13700 # correct SSSR count 205: ok 13701 # ring membership passed 205: ok 13702 # correct SSSR count 205: ok 13703 # ring membership passed 205: ok 13704 # correct SSSR count 205: ok 13705 # ring membership passed 205: ok 13706 # correct SSSR count 205: ok 13707 # ring membership passed 205: ok 13708 # correct SSSR count 205: ok 13709 # ring membership passed 205: ok 13710 # correct SSSR count 205: ok 13711 # ring membership passed 205: ok 13712 # correct SSSR count 205: ok 13713 # ring membership passed 205: ok 13714 # correct SSSR count 205: ok 13715 # ring membership passed 205: ok 13716 # correct SSSR count 205: ok 13717 # ring membership passed 205: ok 13718 # correct SSSR count 205: ok 13719 # ring membership passed 205: ok 13720 # correct SSSR count 205: ok 13721 # ring membership passed 205: ok 13722 # correct ring bond data 205: ok 13723 # correct ring bond data 205: ok 13724 # correct ring bond data 205: ok 13725 # correct ring bond data 205: ok 13726 # correct ring bond data 205: ok 13727 # correct ring bond data 205: ok 13728 # correct ring bond data 205: ok 13729 # SSSR size matches reference 205: ok 13730 # correct SSSR count 205: ok 13731 # ring membership passed 205: ok 13732 # correct SSSR count 205: ok 13733 # ring membership passed 205: ok 13734 # correct SSSR count 205: ok 13735 # ring membership passed 205: ok 13736 # correct SSSR count 205: ok 13737 # ring membership passed 205: ok 13738 # correct SSSR count 205: ok 13739 # ring membership passed 205: ok 13740 # correct SSSR count 205: ok 13741 # ring membership passed 205: ok 13742 # correct SSSR count 205: ok 13743 # ring membership passed 205: ok 13744 # correct SSSR count 205: ok 13745 # ring membership passed 205: ok 13746 # correct ring bond data 205: ok 13747 # correct ring bond data 205: ok 13748 # correct ring bond data 205: ok 13749 # correct ring bond data 205: ok 13750 # correct ring bond data 205: ok 13751 # correct ring bond data 205: ok 13752 # correct ring bond data 205: ok 13753 # correct ring bond data 205: ok 13754 # correct ring bond data 205: ok 13755 # correct ring bond data 205: ok 13756 # correct ring bond data 205: ok 13757 # correct ring bond data 205: ok 13758 # correct ring bond data 205: ok 13759 # correct ring bond data 205: ok 13760 # correct ring bond data 205: ok 13761 # correct ring bond data 205: ok 13762 # correct ring bond data 205: ok 13763 # SSSR size matches reference 205: ok 13764 # correct SSSR count 205: ok 13765 # ring membership passed 205: ok 13766 # correct SSSR count 205: ok 13767 # ring membership passed 205: ok 13768 # correct SSSR count 205: ok 13769 # ring membership passed 205: ok 13770 # correct SSSR count 205: ok 13771 # ring membership passed 205: ok 13772 # correct SSSR count 205: ok 13773 # ring membership passed 205: ok 13774 # correct SSSR count 205: ok 13775 # ring membership passed 205: ok 13776 # correct SSSR count 205: ok 13777 # ring membership passed 205: ok 13778 # correct SSSR count 205: ok 13779 # ring membership passed 205: ok 13780 # correct SSSR count 205: ok 13781 # ring membership passed 205: ok 13782 # correct SSSR count 205: ok 13783 # ring membership passed 205: ok 13784 # correct SSSR count 205: ok 13785 # ring membership passed 205: ok 13786 # correct SSSR count 205: ok 13787 # ring membership passed 205: ok 13788 # correct SSSR count 205: ok 13789 # ring membership passed 205: ok 13790 # correct SSSR count 205: ok 13791 # ring membership passed 205: ok 13792 # correct SSSR count 205: ok 13793 # ring membership passed 205: ok 13794 # correct SSSR count 205: ok 13795 # ring membership passed 205: ok 13796 # correct ring bond data 205: ok 13797 # correct ring bond data 205: ok 13798 # correct ring bond data 205: ok 13799 # correct ring bond data 205: ok 13800 # correct ring bond data 205: ok 13801 # correct ring bond data 205: ok 13802 # correct ring bond data 205: ok 13803 # correct ring bond data 205: ok 13804 # correct ring bond data 205: ok 13805 # correct ring bond data 205: ok 13806 # SSSR size matches reference 205: ok 13807 # correct SSSR count 205: ok 13808 # ring membership passed 205: ok 13809 # correct SSSR count 205: ok 13810 # ring membership passed 205: ok 13811 # correct SSSR count 205: ok 13812 # ring membership passed 205: ok 13813 # correct SSSR count 205: ok 13814 # ring membership passed 205: ok 13815 # correct SSSR count 205: ok 13816 # ring membership passed 205: ok 13817 # correct SSSR count 205: ok 13818 # ring membership passed 205: ok 13819 # correct SSSR count 205: ok 13820 # ring membership passed 205: ok 13821 # correct SSSR count 205: ok 13822 # ring membership passed 205: ok 13823 # correct SSSR count 205: ok 13824 # ring membership passed 205: ok 13825 # correct SSSR count 205: ok 13826 # ring membership passed 205: ok 13827 # correct ring bond data 205: ok 13828 # correct ring bond data 205: ok 13829 # correct ring bond data 205: ok 13830 # correct ring bond data 205: ok 13831 # correct ring bond data 205: ok 13832 # correct ring bond data 205: ok 13833 # correct ring bond data 205: ok 13834 # correct ring bond data 205: ok 13835 # correct ring bond data 205: ok 13836 # correct ring bond data 205: ok 13837 # correct ring bond data 205: ok 13838 # correct ring bond data 205: ok 13839 # correct ring bond data 205: ok 13840 # correct ring bond data 205: ok 13841 # correct ring bond data 205: ok 13842 # correct ring bond data 205: ok 13843 # correct ring bond data 205: ok 13844 # SSSR size matches reference 205: ok 13845 # correct SSSR count 205: ok 13846 # ring membership passed 205: ok 13847 # correct SSSR count 205: ok 13848 # ring membership passed 205: ok 13849 # correct SSSR count 205: ok 13850 # ring membership passed 205: ok 13851 # correct SSSR count 205: ok 13852 # ring membership passed 205: ok 13853 # correct SSSR count 205: ok 13854 # ring membership passed 205: ok 13855 # correct SSSR count 205: ok 13856 # ring membership passed 205: ok 13857 # correct SSSR count 205: ok 13858 # ring membership passed 205: ok 13859 # correct SSSR count 205: ok 13860 # ring membership passed 205: ok 13861 # correct SSSR count 205: ok 13862 # ring membership passed 205: ok 13863 # correct SSSR count 205: ok 13864 # ring membership passed 205: ok 13865 # correct SSSR count 205: ok 13866 # ring membership passed 205: ok 13867 # correct SSSR count 205: ok 13868 # ring membership passed 205: ok 13869 # correct SSSR count 205: ok 13870 # ring membership passed 205: ok 13871 # correct SSSR count 205: ok 13872 # ring membership passed 205: ok 13873 # correct SSSR count 205: ok 13874 # ring membership passed 205: ok 13875 # correct SSSR count 205: ok 13876 # ring membership passed 205: ok 13877 # correct ring bond data 205: ok 13878 # correct ring bond data 205: ok 13879 # correct ring bond data 205: ok 13880 # correct ring bond data 205: ok 13881 # correct ring bond data 205: ok 13882 # correct ring bond data 205: ok 13883 # correct ring bond data 205: ok 13884 # correct ring bond data 205: ok 13885 # correct ring bond data 205: ok 13886 # correct ring bond data 205: ok 13887 # correct ring bond data 205: ok 13888 # correct ring bond data 205: ok 13889 # correct ring bond data 205: ok 13890 # correct ring bond data 205: ok 13891 # correct ring bond data 205: ok 13892 # correct ring bond data 205: ok 13893 # correct ring bond data 205: ok 13894 # correct ring bond data 205: ok 13895 # correct ring bond data 205: ok 13896 # correct ring bond data 205: ok 13897 # correct ring bond data 205: ok 13898 # SSSR size matches reference 205: ok 13899 # correct SSSR count 205: ok 13900 # ring membership passed 205: ok 13901 # correct SSSR count 205: ok 13902 # ring membership passed 205: ok 13903 # correct SSSR count 205: ok 13904 # ring membership passed 205: ok 13905 # correct SSSR count 205: ok 13906 # ring membership passed 205: ok 13907 # correct SSSR count 205: ok 13908 # ring membership passed 205: ok 13909 # correct SSSR count 205: ok 13910 # ring membership passed 205: ok 13911 # correct SSSR count 205: ok 13912 # ring membership passed 205: ok 13913 # correct SSSR count 205: ok 13914 # ring membership passed 205: ok 13915 # correct SSSR count 205: ok 13916 # ring membership passed 205: ok 13917 # correct SSSR count 205: ok 13918 # ring membership passed 205: ok 13919 # correct SSSR count 205: ok 13920 # ring membership passed 205: ok 13921 # correct SSSR count 205: ok 13922 # ring membership passed 205: ok 13923 # correct SSSR count 205: ok 13924 # ring membership passed 205: ok 13925 # correct SSSR count 205: ok 13926 # ring membership passed 205: ok 13927 # correct SSSR count 205: ok 13928 # ring membership passed 205: ok 13929 # correct SSSR count 205: ok 13930 # ring membership passed 205: ok 13931 # correct SSSR count 205: ok 13932 # ring membership passed 205: ok 13933 # correct SSSR count 205: ok 13934 # ring membership passed 205: ok 13935 # correct SSSR count 205: ok 13936 # ring membership passed 205: ok 13937 # correct ring bond data 205: ok 13938 # correct ring bond data 205: ok 13939 # correct ring bond data 205: ok 13940 # correct ring bond data 205: ok 13941 # correct ring bond data 205: ok 13942 # correct ring bond data 205: ok 13943 # correct ring bond data 205: ok 13944 # correct ring bond data 205: ok 13945 # correct ring bond data 205: ok 13946 # correct ring bond data 205: ok 13947 # correct ring bond data 205: ok 13948 # correct ring bond data 205: ok 13949 # correct ring bond data 205: ok 13950 # correct ring bond data 205: ok 13951 # correct ring bond data 205: ok 13952 # SSSR size matches reference 205: ok 13953 # correct SSSR count 205: ok 13954 # ring membership passed 205: ok 13955 # correct SSSR count 205: ok 13956 # ring membership passed 205: ok 13957 # correct SSSR count 205: ok 13958 # ring membership passed 205: ok 13959 # correct SSSR count 205: ok 13960 # ring membership passed 205: ok 13961 # correct SSSR count 205: ok 13962 # ring membership passed 205: ok 13963 # correct SSSR count 205: ok 13964 # ring membership passed 205: ok 13965 # correct SSSR count 205: ok 13966 # ring membership passed 205: ok 13967 # correct SSSR count 205: ok 13968 # ring membership passed 205: ok 13969 # correct SSSR count 205: ok 13970 # ring membership passed 205: ok 13971 # correct SSSR count 205: ok 13972 # ring membership passed 205: ok 13973 # correct SSSR count 205: ok 13974 # ring membership passed 205: ok 13975 # correct SSSR count 205: ok 13976 # ring membership passed 205: ok 13977 # correct SSSR count 205: ok 13978 # ring membership passed 205: ok 13979 # correct SSSR count 205: ok 13980 # ring membership passed 205: ok 13981 # correct ring bond data 205: ok 13982 # correct ring bond data 205: ok 13983 # correct ring bond data 205: ok 13984 # correct ring bond data 205: ok 13985 # correct ring bond data 205: ok 13986 # correct ring bond data 205: ok 13987 # correct ring bond data 205: ok 13988 # correct ring bond data 205: ok 13989 # correct ring bond data 205: ok 13990 # correct ring bond data 205: ok 13991 # correct ring bond data 205: ok 13992 # SSSR size matches reference 205: ok 13993 # correct SSSR count 205: ok 13994 # ring membership passed 205: ok 13995 # correct SSSR count 205: ok 13996 # ring membership passed 205: ok 13997 # correct SSSR count 205: ok 13998 # ring membership passed 205: ok 13999 # correct SSSR count 205: ok 14000 # ring membership passed 205: ok 14001 # correct SSSR count 205: ok 14002 # ring membership passed 205: ok 14003 # correct SSSR count 205: ok 14004 # ring membership passed 205: ok 14005 # correct SSSR count 205: ok 14006 # ring membership passed 205: ok 14007 # correct SSSR count 205: ok 14008 # ring membership passed 205: ok 14009 # correct SSSR count 205: ok 14010 # ring membership passed 205: ok 14011 # correct SSSR count 205: ok 14012 # ring membership passed 205: ok 14013 # correct SSSR count 205: ok 14014 # ring membership passed 205: ok 14015 # correct ring bond data 205: ok 14016 # correct ring bond data 205: ok 14017 # correct ring bond data 205: ok 14018 # correct ring bond data 205: ok 14019 # correct ring bond data 205: ok 14020 # correct ring bond data 205: ok 14021 # correct ring bond data 205: ok 14022 # correct ring bond data 205: ok 14023 # correct ring bond data 205: ok 14024 # correct ring bond data 205: ok 14025 # correct ring bond data 205: ok 14026 # correct ring bond data 205: ok 14027 # correct ring bond data 205: ok 14028 # correct ring bond data 205: ok 14029 # correct ring bond data 205: ok 14030 # correct ring bond data 205: ok 14031 # correct ring bond data 205: ok 14032 # correct ring bond data 205: ok 14033 # correct ring bond data 205: ok 14034 # correct ring bond data 205: ok 14035 # correct ring bond data 205: ok 14036 # correct ring bond data 205: ok 14037 # SSSR size matches reference 205: ok 14038 # correct SSSR count 205: ok 14039 # ring membership passed 205: ok 14040 # correct SSSR count 205: ok 14041 # ring membership passed 205: ok 14042 # correct SSSR count 205: ok 14043 # ring membership passed 205: ok 14044 # correct SSSR count 205: ok 14045 # ring membership passed 205: ok 14046 # correct SSSR count 205: ok 14047 # ring membership passed 205: ok 14048 # correct SSSR count 205: ok 14049 # ring membership passed 205: ok 14050 # correct SSSR count 205: ok 14051 # ring membership passed 205: ok 14052 # correct SSSR count 205: ok 14053 # ring membership passed 205: ok 14054 # correct SSSR count 205: ok 14055 # ring membership passed 205: ok 14056 # correct SSSR count 205: ok 14057 # ring membership passed 205: ok 14058 # correct SSSR count 205: ok 14059 # ring membership passed 205: ok 14060 # correct SSSR count 205: ok 14061 # ring membership passed 205: ok 14062 # correct SSSR count 205: ok 14063 # ring membership passed 205: ok 14064 # correct SSSR count 205: ok 14065 # ring membership passed 205: ok 14066 # correct SSSR count 205: ok 14067 # ring membership passed 205: ok 14068 # correct SSSR count 205: ok 14069 # ring membership passed 205: ok 14070 # correct SSSR count 205: ok 14071 # ring membership passed 205: ok 14072 # correct SSSR count 205: ok 14073 # ring membership passed 205: ok 14074 # correct SSSR count 205: ok 14075 # ring membership passed 205: ok 14076 # correct ring bond data 205: ok 14077 # correct ring bond data 205: ok 14078 # correct ring bond data 205: ok 14079 # correct ring bond data 205: ok 14080 # correct ring bond data 205: ok 14081 # correct ring bond data 205: ok 14082 # correct ring bond data 205: ok 14083 # correct ring bond data 205: ok 14084 # correct ring bond data 205: ok 14085 # correct ring bond data 205: ok 14086 # correct ring bond data 205: ok 14087 # correct ring bond data 205: ok 14088 # correct ring bond data 205: ok 14089 # correct ring bond data 205: ok 14090 # correct ring bond data 205: ok 14091 # correct ring bond data 205: ok 14092 # correct ring bond data 205: ok 14093 # correct ring bond data 205: ok 14094 # correct ring bond data 205: ok 14095 # correct ring bond data 205: ok 14096 # correct ring bond data 205: ok 14097 # correct ring bond data 205: ok 14098 # correct ring bond data 205: ok 14099 # correct ring bond data 205: ok 14100 # correct ring bond data 205: ok 14101 # correct ring bond data 205: ok 14102 # correct ring bond data 205: ok 14103 # correct ring bond data 205: ok 14104 # correct ring bond data 205: ok 14105 # correct ring bond data 205: ok 14106 # correct ring bond data 205: ok 14107 # SSSR size matches reference 205: ok 14108 # correct SSSR count 205: ok 14109 # ring membership passed 205: ok 14110 # correct SSSR count 205: ok 14111 # ring membership passed 205: ok 14112 # correct SSSR count 205: ok 14113 # ring membership passed 205: ok 14114 # correct SSSR count 205: ok 14115 # ring membership passed 205: ok 14116 # correct SSSR count 205: ok 14117 # ring membership passed 205: ok 14118 # correct SSSR count 205: ok 14119 # ring membership passed 205: ok 14120 # correct SSSR count 205: ok 14121 # ring membership passed 205: ok 14122 # correct SSSR count 205: ok 14123 # ring membership passed 205: ok 14124 # correct SSSR count 205: ok 14125 # ring membership passed 205: ok 14126 # correct SSSR count 205: ok 14127 # ring membership passed 205: ok 14128 # correct SSSR count 205: ok 14129 # ring membership passed 205: ok 14130 # correct SSSR count 205: ok 14131 # ring membership passed 205: ok 14132 # correct SSSR count 205: ok 14133 # ring membership passed 205: ok 14134 # correct SSSR count 205: ok 14135 # ring membership passed 205: ok 14136 # correct SSSR count 205: ok 14137 # ring membership passed 205: ok 14138 # correct SSSR count 205: ok 14139 # ring membership passed 205: ok 14140 # correct SSSR count 205: ok 14141 # ring membership passed 205: ok 14142 # correct SSSR count 205: ok 14143 # ring membership passed 205: ok 14144 # correct SSSR count 205: ok 14145 # ring membership passed 205: ok 14146 # correct SSSR count 205: ok 14147 # ring membership passed 205: ok 14148 # correct SSSR count 205: ok 14149 # ring membership passed 205: ok 14150 # correct SSSR count 205: ok 14151 # ring membership passed 205: ok 14152 # correct SSSR count 205: ok 14153 # ring membership passed 205: ok 14154 # correct SSSR count 205: ok 14155 # ring membership passed 205: ok 14156 # correct SSSR count 205: ok 14157 # ring membership passed 205: ok 14158 # correct SSSR count 205: ok 14159 # ring membership passed 205: ok 14160 # correct SSSR count 205: ok 14161 # ring membership passed 205: ok 14162 # correct SSSR count 205: ok 14163 # ring membership passed 205: ok 14164 # correct ring bond data 205: ok 14165 # correct ring bond data 205: ok 14166 # correct ring bond data 205: ok 14167 # correct ring bond data 205: ok 14168 # correct ring bond data 205: ok 14169 # correct ring bond data 205: ok 14170 # correct ring bond data 205: ok 14171 # correct ring bond data 205: ok 14172 # correct ring bond data 205: ok 14173 # correct ring bond data 205: ok 14174 # correct ring bond data 205: ok 14175 # correct ring bond data 205: ok 14176 # correct ring bond data 205: ok 14177 # correct ring bond data 205: ok 14178 # correct ring bond data 205: ok 14179 # correct ring bond data 205: ok 14180 # correct ring bond data 205: ok 14181 # correct ring bond data 205: ok 14182 # correct ring bond data 205: ok 14183 # correct ring bond data 205: ok 14184 # correct ring bond data 205: ok 14185 # correct ring bond data 205: ok 14186 # correct ring bond data 205: ok 14187 # SSSR size matches reference 205: ok 14188 # correct SSSR count 205: ok 14189 # ring membership passed 205: ok 14190 # correct SSSR count 205: ok 14191 # ring membership passed 205: ok 14192 # correct SSSR count 205: ok 14193 # ring membership passed 205: ok 14194 # correct SSSR count 205: ok 14195 # ring membership passed 205: ok 14196 # correct SSSR count 205: ok 14197 # ring membership passed 205: ok 14198 # correct SSSR count 205: ok 14199 # ring membership passed 205: ok 14200 # correct SSSR count 205: ok 14201 # ring membership passed 205: ok 14202 # correct SSSR count 205: ok 14203 # ring membership passed 205: ok 14204 # correct SSSR count 205: ok 14205 # ring membership passed 205: ok 14206 # correct SSSR count 205: ok 14207 # ring membership passed 205: ok 14208 # correct SSSR count 205: ok 14209 # ring membership passed 205: ok 14210 # correct SSSR count 205: ok 14211 # ring membership passed 205: ok 14212 # correct SSSR count 205: ok 14213 # ring membership passed 205: ok 14214 # correct SSSR count 205: ok 14215 # ring membership passed 205: ok 14216 # correct SSSR count 205: ok 14217 # ring membership passed 205: ok 14218 # correct SSSR count 205: ok 14219 # ring membership passed 205: ok 14220 # correct SSSR count 205: ok 14221 # ring membership passed 205: ok 14222 # correct SSSR count 205: ok 14223 # ring membership passed 205: ok 14224 # correct SSSR count 205: ok 14225 # ring membership passed 205: ok 14226 # correct SSSR count 205: ok 14227 # ring membership passed 205: ok 14228 # correct SSSR count 205: ok 14229 # ring membership passed 205: ok 14230 # correct SSSR count 205: ok 14231 # ring membership passed 205: ok 14232 # correct ring bond data 205: ok 14233 # correct ring bond data 205: ok 14234 # correct ring bond data 205: ok 14235 # correct ring bond data 205: ok 14236 # correct ring bond data 205: ok 14237 # correct ring bond data 205: ok 14238 # correct ring bond data 205: ok 14239 # correct ring bond data 205: ok 14240 # correct ring bond data 205: ok 14241 # correct ring bond data 205: ok 14242 # correct ring bond data 205: ok 14243 # correct ring bond data 205: ok 14244 # correct ring bond data 205: ok 14245 # correct ring bond data 205: ok 14246 # correct ring bond data 205: ok 14247 # correct ring bond data 205: ok 14248 # SSSR size matches reference 205: ok 14249 # correct SSSR count 205: ok 14250 # ring membership passed 205: ok 14251 # correct SSSR count 205: ok 14252 # ring membership passed 205: ok 14253 # correct SSSR count 205: ok 14254 # ring membership passed 205: ok 14255 # correct SSSR count 205: ok 14256 # ring membership passed 205: ok 14257 # correct SSSR count 205: ok 14258 # ring membership passed 205: ok 14259 # correct SSSR count 205: ok 14260 # ring membership passed 205: ok 14261 # correct SSSR count 205: ok 14262 # ring membership passed 205: ok 14263 # correct SSSR count 205: ok 14264 # ring membership passed 205: ok 14265 # correct SSSR count 205: ok 14266 # ring membership passed 205: ok 14267 # correct SSSR count 205: ok 14268 # ring membership passed 205: ok 14269 # correct SSSR count 205: ok 14270 # ring membership passed 205: ok 14271 # correct SSSR count 205: ok 14272 # ring membership passed 205: ok 14273 # correct SSSR count 205: ok 14274 # ring membership passed 205: ok 14275 # correct SSSR count 205: ok 14276 # ring membership passed 205: ok 14277 # correct SSSR count 205: ok 14278 # ring membership passed 205: ok 14279 # correct ring bond data 205: ok 14280 # correct ring bond data 205: ok 14281 # correct ring bond data 205: ok 14282 # correct ring bond data 205: ok 14283 # correct ring bond data 205: ok 14284 # correct ring bond data 205: ok 14285 # correct ring bond data 205: ok 14286 # correct ring bond data 205: ok 14287 # correct ring bond data 205: ok 14288 # correct ring bond data 205: ok 14289 # correct ring bond data 205: ok 14290 # correct ring bond data 205: ok 14291 # correct ring bond data 205: ok 14292 # correct ring bond data 205: ok 14293 # correct ring bond data 205: ok 14294 # correct ring bond data 205: ok 14295 # correct ring bond data 205: ok 14296 # correct ring bond data 205: ok 14297 # correct ring bond data 205: ok 14298 # correct ring bond data 205: ok 14299 # correct ring bond data 205: ok 14300 # correct ring bond data 205: ok 14301 # correct ring bond data 205: ok 14302 # correct ring bond data 205: ok 14303 # correct ring bond data 205: ok 14304 # correct ring bond data 205: ok 14305 # correct ring bond data 205: ok 14306 # correct ring bond data 205: ok 14307 # correct ring bond data 205: ok 14308 # correct ring bond data 205: ok 14309 # correct ring bond data 205: ok 14310 # correct ring bond data 205: ok 14311 # correct ring bond data 205: ok 14312 # correct ring bond data 205: ok 14313 # correct ring bond data 205: ok 14314 # correct ring bond data 205: ok 14315 # correct ring bond data 205: ok 14316 # correct ring bond data 205: ok 14317 # correct ring bond data 205: ok 14318 # correct ring bond data 205: ok 14319 # correct ring bond data 205: ok 14320 # correct ring bond data 205: ok 14321 # correct ring bond data 205: ok 14322 # correct ring bond data 205: ok 14323 # correct ring bond data 205: ok 14324 # correct ring bond data 205: ok 14325 # correct ring bond data 205: ok 14326 # SSSR size matches reference 205: ok 14327 # correct SSSR count 205: ok 14328 # ring membership passed 205: ok 14329 # correct SSSR count 205: ok 14330 # ring membership passed 205: ok 14331 # correct SSSR count 205: ok 14332 # ring membership passed 205: ok 14333 # correct SSSR count 205: ok 14334 # ring membership passed 205: ok 14335 # correct SSSR count 205: ok 14336 # ring membership passed 205: ok 14337 # correct SSSR count 205: ok 14338 # ring membership passed 205: ok 14339 # correct SSSR count 205: ok 14340 # ring membership passed 205: ok 14341 # correct SSSR count 205: ok 14342 # ring membership passed 205: ok 14343 # correct SSSR count 205: ok 14344 # ring membership passed 205: ok 14345 # correct SSSR count 205: ok 14346 # ring membership passed 205: ok 14347 # correct SSSR count 205: ok 14348 # ring membership passed 205: ok 14349 # correct SSSR count 205: ok 14350 # ring membership passed 205: ok 14351 # correct SSSR count 205: ok 14352 # ring membership passed 205: ok 14353 # correct SSSR count 205: ok 14354 # ring membership passed 205: ok 14355 # correct SSSR count 205: ok 14356 # ring membership passed 205: ok 14357 # correct SSSR count 205: ok 14358 # ring membership passed 205: ok 14359 # correct SSSR count 205: ok 14360 # ring membership passed 205: ok 14361 # correct SSSR count 205: ok 14362 # ring membership passed 205: ok 14363 # correct SSSR count 205: ok 14364 # ring membership passed 205: ok 14365 # correct SSSR count 205: ok 14366 # ring membership passed 205: ok 14367 # correct SSSR count 205: ok 14368 # ring membership passed 205: ok 14369 # correct SSSR count 205: ok 14370 # ring membership passed 205: ok 14371 # correct SSSR count 205: ok 14372 # ring membership passed 205: ok 14373 # correct SSSR count 205: ok 14374 # ring membership passed 205: ok 14375 # correct SSSR count 205: ok 14376 # ring membership passed 205: ok 14377 # correct SSSR count 205: ok 14378 # ring membership passed 205: ok 14379 # correct SSSR count 205: ok 14380 # ring membership passed 205: ok 14381 # correct SSSR count 205: ok 14382 # ring membership passed 205: ok 14383 # correct SSSR count 205: ok 14384 # ring membership passed 205: ok 14385 # correct SSSR count 205: ok 14386 # ring membership passed 205: ok 14387 # correct SSSR count 205: ok 14388 # ring membership passed 205: ok 14389 # correct SSSR count 205: ok 14390 # ring membership passed 205: ok 14391 # correct SSSR count 205: ok 14392 # ring membership passed 205: ok 14393 # correct SSSR count 205: ok 14394 # ring membership passed 205: ok 14395 # correct SSSR count 205: ok 14396 # ring membership passed 205: ok 14397 # correct SSSR count 205: ok 14398 # ring membership passed 205: ok 14399 # correct SSSR count 205: ok 14400 # ring membership passed 205: ok 14401 # correct SSSR count 205: ok 14402 # ring membership passed 205: ok 14403 # correct SSSR count 205: ok 14404 # ring membership passed 205: ok 14405 # correct SSSR count 205: ok 14406 # ring membership passed 205: ok 14407 # correct SSSR count 205: ok 14408 # ring membership passed 205: ok 14409 # correct SSSR count 205: ok 14410 # ring membership passed 205: ok 14411 # correct SSSR count 205: ok 14412 # ring membership passed 205: ok 14413 # correct SSSR count 205: ok 14414 # ring membership passed 205: ok 14415 # correct SSSR count 205: ok 14416 # ring membership passed 205: ok 14417 # correct ring bond data 205: ok 14418 # correct ring bond data 205: ok 14419 # correct ring bond data 205: ok 14420 # correct ring bond data 205: ok 14421 # correct ring bond data 205: ok 14422 # correct ring bond data 205: ok 14423 # correct ring bond data 205: ok 14424 # correct ring bond data 205: ok 14425 # correct ring bond data 205: ok 14426 # correct ring bond data 205: ok 14427 # correct ring bond data 205: ok 14428 # correct ring bond data 205: ok 14429 # correct ring bond data 205: ok 14430 # correct ring bond data 205: ok 14431 # correct ring bond data 205: ok 14432 # correct ring bond data 205: ok 14433 # correct ring bond data 205: ok 14434 # correct ring bond data 205: ok 14435 # correct ring bond data 205: ok 14436 # correct ring bond data 205: ok 14437 # correct ring bond data 205: ok 14438 # correct ring bond data 205: ok 14439 # correct ring bond data 205: ok 14440 # correct ring bond data 205: ok 14441 # correct ring bond data 205: ok 14442 # correct ring bond data 205: ok 14443 # correct ring bond data 205: ok 14444 # correct ring bond data 205: ok 14445 # correct ring bond data 205: ok 14446 # correct ring bond data 205: ok 14447 # correct ring bond data 205: ok 14448 # correct ring bond data 205: ok 14449 # correct ring bond data 205: ok 14450 # correct ring bond data 205: ok 14451 # correct ring bond data 205: ok 14452 # correct ring bond data 205: ok 14453 # correct ring bond data 205: ok 14454 # SSSR size matches reference 205: ok 14455 # correct SSSR count 205: ok 14456 # ring membership passed 205: ok 14457 # correct SSSR count 205: ok 14458 # ring membership passed 205: ok 14459 # correct SSSR count 205: ok 14460 # ring membership passed 205: ok 14461 # correct SSSR count 205: ok 14462 # ring membership passed 205: ok 14463 # correct SSSR count 205: ok 14464 # ring membership passed 205: ok 14465 # correct SSSR count 205: ok 14466 # ring membership passed 205: ok 14467 # correct SSSR count 205: ok 14468 # ring membership passed 205: ok 14469 # correct SSSR count 205: ok 14470 # ring membership passed 205: ok 14471 # correct SSSR count 205: ok 14472 # ring membership passed 205: ok 14473 # correct SSSR count 205: ok 14474 # ring membership passed 205: ok 14475 # correct SSSR count 205: ok 14476 # ring membership passed 205: ok 14477 # correct SSSR count 205: ok 14478 # ring membership passed 205: ok 14479 # correct SSSR count 205: ok 14480 # ring membership passed 205: ok 14481 # correct SSSR count 205: ok 14482 # ring membership passed 205: ok 14483 # correct SSSR count 205: ok 14484 # ring membership passed 205: ok 14485 # correct SSSR count 205: ok 14486 # ring membership passed 205: ok 14487 # correct SSSR count 205: ok 14488 # ring membership passed 205: ok 14489 # correct SSSR count 205: ok 14490 # ring membership passed 205: ok 14491 # correct SSSR count 205: ok 14492 # ring membership passed 205: ok 14493 # correct SSSR count 205: ok 14494 # ring membership passed 205: ok 14495 # correct SSSR count 205: ok 14496 # ring membership passed 205: ok 14497 # correct SSSR count 205: ok 14498 # ring membership passed 205: ok 14499 # correct SSSR count 205: ok 14500 # ring membership passed 205: ok 14501 # correct SSSR count 205: ok 14502 # ring membership passed 205: ok 14503 # correct SSSR count 205: ok 14504 # ring membership passed 205: ok 14505 # correct SSSR count 205: ok 14506 # ring membership passed 205: ok 14507 # correct SSSR count 205: ok 14508 # ring membership passed 205: ok 14509 # correct SSSR count 205: ok 14510 # ring membership passed 205: ok 14511 # correct SSSR count 205: ok 14512 # ring membership passed 205: ok 14513 # correct SSSR count 205: ok 14514 # ring membership passed 205: ok 14515 # correct SSSR count 205: ok 14516 # ring membership passed 205: ok 14517 # correct SSSR count 205: ok 14518 # ring membership passed 205: ok 14519 # correct SSSR count 205: ok 14520 # ring membership passed 205: ok 14521 # correct ring bond data 205: ok 14522 # correct ring bond data 205: ok 14523 # correct ring bond data 205: ok 14524 # correct ring bond data 205: ok 14525 # correct ring bond data 205: ok 14526 # correct ring bond data 205: ok 14527 # correct ring bond data 205: ok 14528 # correct ring bond data 205: ok 14529 # correct ring bond data 205: ok 14530 # correct ring bond data 205: ok 14531 # correct ring bond data 205: ok 14532 # correct ring bond data 205: ok 14533 # correct ring bond data 205: ok 14534 # correct ring bond data 205: ok 14535 # correct ring bond data 205: ok 14536 # correct ring bond data 205: ok 14537 # correct ring bond data 205: ok 14538 # correct ring bond data 205: ok 14539 # correct ring bond data 205: ok 14540 # correct ring bond data 205: ok 14541 # correct ring bond data 205: ok 14542 # correct ring bond data 205: ok 14543 # correct ring bond data 205: ok 14544 # correct ring bond data 205: ok 14545 # correct ring bond data 205: ok 14546 # correct ring bond data 205: ok 14547 # SSSR size matches reference 205: ok 14548 # correct SSSR count 205: ok 14549 # ring membership passed 205: ok 14550 # correct SSSR count 205: ok 14551 # ring membership passed 205: ok 14552 # correct SSSR count 205: ok 14553 # ring membership passed 205: ok 14554 # correct SSSR count 205: ok 14555 # ring membership passed 205: ok 14556 # correct SSSR count 205: ok 14557 # ring membership passed 205: ok 14558 # correct SSSR count 205: ok 14559 # ring membership passed 205: ok 14560 # correct SSSR count 205: ok 14561 # ring membership passed 205: ok 14562 # correct SSSR count 205: ok 14563 # ring membership passed 205: ok 14564 # correct SSSR count 205: ok 14565 # ring membership passed 205: ok 14566 # correct SSSR count 205: ok 14567 # ring membership passed 205: ok 14568 # correct SSSR count 205: ok 14569 # ring membership passed 205: ok 14570 # correct SSSR count 205: ok 14571 # ring membership passed 205: ok 14572 # correct SSSR count 205: ok 14573 # ring membership passed 205: ok 14574 # correct SSSR count 205: ok 14575 # ring membership passed 205: ok 14576 # correct SSSR count 205: ok 14577 # ring membership passed 205: ok 14578 # correct SSSR count 205: ok 14579 # ring membership passed 205: ok 14580 # correct SSSR count 205: ok 14581 # ring membership passed 205: ok 14582 # correct SSSR count 205: ok 14583 # ring membership passed 205: ok 14584 # correct SSSR count 205: ok 14585 # ring membership passed 205: ok 14586 # correct SSSR count 205: ok 14587 # ring membership passed 205: ok 14588 # correct SSSR count 205: ok 14589 # ring membership passed 205: ok 14590 # correct SSSR count 205: ok 14591 # ring membership passed 205: ok 14592 # correct SSSR count 205: ok 14593 # ring membership passed 205: ok 14594 # correct SSSR count 205: ok 14595 # ring membership passed 205: ok 14596 # correct SSSR count 205: ok 14597 # ring membership passed 205: ok 14598 # correct SSSR count 205: ok 14599 # ring membership passed 205: ok 14600 # correct ring bond data 205: ok 14601 # correct ring bond data 205: ok 14602 # correct ring bond data 205: ok 14603 # correct ring bond data 205: ok 14604 # correct ring bond data 205: ok 14605 # correct ring bond data 205: ok 14606 # correct ring bond data 205: ok 14607 # correct ring bond data 205: ok 14608 # correct ring bond data 205: ok 14609 # correct ring bond data 205: ok 14610 # correct ring bond data 205: ok 14611 # correct ring bond data 205: ok 14612 # correct ring bond data 205: ok 14613 # correct ring bond data 205: ok 14614 # correct ring bond data 205: ok 14615 # correct ring bond data 205: ok 14616 # correct ring bond data 205: ok 14617 # correct ring bond data 205: ok 14618 # correct ring bond data 205: ok 14619 # correct ring bond data 205: ok 14620 # correct ring bond data 205: ok 14621 # correct ring bond data 205: ok 14622 # correct ring bond data 205: ok 14623 # correct ring bond data 205: ok 14624 # correct ring bond data 205: ok 14625 # correct ring bond data 205: ok 14626 # correct ring bond data 205: ok 14627 # correct ring bond data 205: ok 14628 # correct ring bond data 205: ok 14629 # correct ring bond data 205: ok 14630 # correct ring bond data 205: ok 14631 # correct ring bond data 205: ok 14632 # correct ring bond data 205: ok 14633 # correct ring bond data 205: ok 14634 # correct ring bond data 205: ok 14635 # correct ring bond data 205: ok 14636 # correct ring bond data 205: ok 14637 # correct ring bond data 205: ok 14638 # correct ring bond data 205: ok 14639 # correct ring bond data 205: ok 14640 # correct ring bond data 205: ok 14641 # correct ring bond data 205: ok 14642 # SSSR size matches reference 205: ok 14643 # correct SSSR count 205: ok 14644 # ring membership passed 205: ok 14645 # correct SSSR count 205: ok 14646 # ring membership passed 205: ok 14647 # correct SSSR count 205: ok 14648 # ring membership passed 205: ok 14649 # correct SSSR count 205: ok 14650 # ring membership passed 205: ok 14651 # correct SSSR count 205: ok 14652 # ring membership passed 205: ok 14653 # correct SSSR count 205: ok 14654 # ring membership passed 205: ok 14655 # correct SSSR count 205: ok 14656 # ring membership passed 205: ok 14657 # correct SSSR count 205: ok 14658 # ring membership passed 205: ok 14659 # correct SSSR count 205: ok 14660 # ring membership passed 205: ok 14661 # correct SSSR count 205: ok 14662 # ring membership passed 205: ok 14663 # correct SSSR count 205: ok 14664 # ring membership passed 205: ok 14665 # correct SSSR count 205: ok 14666 # ring membership passed 205: ok 14667 # correct SSSR count 205: ok 14668 # ring membership passed 205: ok 14669 # correct SSSR count 205: ok 14670 # ring membership passed 205: ok 14671 # correct SSSR count 205: ok 14672 # ring membership passed 205: ok 14673 # correct SSSR count 205: ok 14674 # ring membership passed 205: ok 14675 # correct SSSR count 205: ok 14676 # ring membership passed 205: ok 14677 # correct SSSR count 205: ok 14678 # ring membership passed 205: ok 14679 # correct SSSR count 205: ok 14680 # ring membership passed 205: ok 14681 # correct SSSR count 205: ok 14682 # ring membership passed 205: ok 14683 # correct SSSR count 205: ok 14684 # ring membership passed 205: ok 14685 # correct SSSR count 205: ok 14686 # ring membership passed 205: ok 14687 # correct SSSR count 205: ok 14688 # ring membership passed 205: ok 14689 # correct SSSR count 205: ok 14690 # ring membership passed 205: ok 14691 # correct SSSR count 205: ok 14692 # ring membership passed 205: ok 14693 # correct SSSR count 205: ok 14694 # ring membership passed 205: ok 14695 # correct SSSR count 205: ok 14696 # ring membership passed 205: ok 14697 # correct SSSR count 205: ok 14698 # ring membership passed 205: ok 14699 # correct SSSR count 205: ok 14700 # ring membership passed 205: ok 14701 # correct SSSR count 205: ok 14702 # ring membership passed 205: ok 14703 # correct SSSR count 205: ok 14704 # ring membership passed 205: ok 14705 # correct SSSR count 205: ok 14706 # ring membership passed 205: ok 14707 # correct SSSR count 205: ok 14708 # ring membership passed 205: ok 14709 # correct SSSR count 205: ok 14710 # ring membership passed 205: ok 14711 # correct SSSR count 205: ok 14712 # ring membership passed 205: ok 14713 # correct SSSR count 205: ok 14714 # ring membership passed 205: ok 14715 # correct SSSR count 205: ok 14716 # ring membership passed 205: ok 14717 # correct SSSR count 205: ok 14718 # ring membership passed 205: ok 14719 # correct SSSR count 205: ok 14720 # ring membership passed 205: ok 14721 # correct SSSR count 205: ok 14722 # ring membership passed 205: ok 14723 # correct SSSR count 205: ok 14724 # ring membership passed 205: ok 14725 # correct ring bond data 205: ok 14726 # correct ring bond data 205: ok 14727 # correct ring bond data 205: ok 14728 # correct ring bond data 205: ok 14729 # correct ring bond data 205: ok 14730 # correct ring bond data 205: ok 14731 # correct ring bond data 205: ok 14732 # correct ring bond data 205: ok 14733 # correct ring bond data 205: ok 14734 # correct ring bond data 205: ok 14735 # correct ring bond data 205: ok 14736 # correct ring bond data 205: ok 14737 # correct ring bond data 205: ok 14738 # correct ring bond data 205: ok 14739 # correct ring bond data 205: ok 14740 # SSSR size matches reference 205: ok 14741 # correct SSSR count 205: ok 14742 # ring membership passed 205: ok 14743 # correct SSSR count 205: ok 14744 # ring membership passed 205: ok 14745 # correct SSSR count 205: ok 14746 # ring membership passed 205: ok 14747 # correct SSSR count 205: ok 14748 # ring membership passed 205: ok 14749 # correct SSSR count 205: ok 14750 # ring membership passed 205: ok 14751 # correct SSSR count 205: ok 14752 # ring membership passed 205: ok 14753 # correct SSSR count 205: ok 14754 # ring membership passed 205: ok 14755 # correct SSSR count 205: ok 14756 # ring membership passed 205: ok 14757 # correct SSSR count 205: ok 14758 # ring membership passed 205: ok 14759 # correct SSSR count 205: ok 14760 # ring membership passed 205: ok 14761 # correct SSSR count 205: ok 14762 # ring membership passed 205: ok 14763 # correct SSSR count 205: ok 14764 # ring membership passed 205: ok 14765 # correct SSSR count 205: ok 14766 # ring membership passed 205: ok 14767 # correct SSSR count 205: ok 14768 # ring membership passed 205: ok 14769 # correct ring bond data 205: ok 14770 # correct ring bond data 205: ok 14771 # correct ring bond data 205: ok 14772 # correct ring bond data 205: ok 14773 # correct ring bond data 205: ok 14774 # correct ring bond data 205: ok 14775 # correct ring bond data 205: ok 14776 # correct ring bond data 205: ok 14777 # correct ring bond data 205: ok 14778 # correct ring bond data 205: ok 14779 # correct ring bond data 205: ok 14780 # SSSR size matches reference 205: ok 14781 # correct SSSR count 205: ok 14782 # ring membership passed 205: ok 14783 # correct SSSR count 205: ok 14784 # ring membership passed 205: ok 14785 # correct SSSR count 205: ok 14786 # ring membership passed 205: ok 14787 # correct SSSR count 205: ok 14788 # ring membership passed 205: ok 14789 # correct SSSR count 205: ok 14790 # ring membership passed 205: ok 14791 # correct SSSR count 205: ok 14792 # ring membership passed 205: ok 14793 # correct SSSR count 205: ok 14794 # ring membership passed 205: ok 14795 # correct SSSR count 205: ok 14796 # ring membership passed 205: ok 14797 # correct SSSR count 205: ok 14798 # ring membership passed 205: ok 14799 # correct SSSR count 205: ok 14800 # ring membership passed 205: ok 14801 # correct SSSR count 205: ok 14802 # ring membership passed 205: ok 14803 # correct SSSR count 205: ok 14804 # ring membership passed 205: ok 14805 # correct ring bond data 205: ok 14806 # correct ring bond data 205: ok 14807 # correct ring bond data 205: ok 14808 # correct ring bond data 205: ok 14809 # correct ring bond data 205: ok 14810 # correct ring bond data 205: ok 14811 # correct ring bond data 205: ok 14812 # correct ring bond data 205: ok 14813 # SSSR size matches reference 205: ok 14814 # correct SSSR count 205: ok 14815 # ring membership passed 205: ok 14816 # correct SSSR count 205: ok 14817 # ring membership passed 205: ok 14818 # correct SSSR count 205: ok 14819 # ring membership passed 205: ok 14820 # correct SSSR count 205: ok 14821 # ring membership passed 205: ok 14822 # correct SSSR count 205: ok 14823 # ring membership passed 205: ok 14824 # correct SSSR count 205: ok 14825 # ring membership passed 205: ok 14826 # correct SSSR count 205: ok 14827 # ring membership passed 205: ok 14828 # correct SSSR count 205: ok 14829 # ring membership passed 205: ok 14830 # correct SSSR count 205: ok 14831 # ring membership passed 205: ok 14832 # correct SSSR count 205: ok 14833 # ring membership passed 205: ok 14834 # correct ring bond data 205: ok 14835 # correct ring bond data 205: ok 14836 # correct ring bond data 205: ok 14837 # correct ring bond data 205: ok 14838 # correct ring bond data 205: ok 14839 # correct ring bond data 205: ok 14840 # correct ring bond data 205: ok 14841 # correct ring bond data 205: ok 14842 # correct ring bond data 205: ok 14843 # correct ring bond data 205: ok 14844 # correct ring bond data 205: ok 14845 # correct ring bond data 205: ok 14846 # correct ring bond data 205: ok 14847 # correct ring bond data 205: ok 14848 # correct ring bond data 205: ok 14849 # SSSR size matches reference 205: ok 14850 # correct SSSR count 205: ok 14851 # ring membership passed 205: ok 14852 # correct SSSR count 205: ok 14853 # ring membership passed 205: ok 14854 # correct SSSR count 205: ok 14855 # ring membership passed 205: ok 14856 # correct SSSR count 205: ok 14857 # ring membership passed 205: ok 14858 # correct SSSR count 205: ok 14859 # ring membership passed 205: ok 14860 # correct SSSR count 205: ok 14861 # ring membership passed 205: ok 14862 # correct SSSR count 205: ok 14863 # ring membership passed 205: ok 14864 # correct SSSR count 205: ok 14865 # ring membership passed 205: ok 14866 # correct SSSR count 205: ok 14867 # ring membership passed 205: ok 14868 # correct SSSR count 205: ok 14869 # ring membership passed 205: ok 14870 # correct SSSR count 205: ok 14871 # ring membership passed 205: ok 14872 # correct SSSR count 205: ok 14873 # ring membership passed 205: ok 14874 # correct SSSR count 205: ok 14875 # ring membership passed 205: ok 14876 # correct SSSR count 205: ok 14877 # ring membership passed 205: ok 14878 # correct SSSR count 205: ok 14879 # ring membership passed 205: ok 14880 # correct SSSR count 205: ok 14881 # ring membership passed 205: ok 14882 # correct ring bond data 205: ok 14883 # correct ring bond data 205: ok 14884 # correct ring bond data 205: ok 14885 # correct ring bond data 205: ok 14886 # correct ring bond data 205: ok 14887 # correct ring bond data 205: ok 14888 # correct ring bond data 205: ok 14889 # correct ring bond data 205: ok 14890 # correct ring bond data 205: ok 14891 # correct ring bond data 205: ok 14892 # correct ring bond data 205: ok 14893 # SSSR size matches reference 205: ok 14894 # correct SSSR count 205: ok 14895 # ring membership passed 205: ok 14896 # correct SSSR count 205: ok 14897 # ring membership passed 205: ok 14898 # correct SSSR count 205: ok 14899 # ring membership passed 205: ok 14900 # correct SSSR count 205: ok 14901 # ring membership passed 205: ok 14902 # correct SSSR count 205: ok 14903 # ring membership passed 205: ok 14904 # correct SSSR count 205: ok 14905 # ring membership passed 205: ok 14906 # correct SSSR count 205: ok 14907 # ring membership passed 205: ok 14908 # correct SSSR count 205: ok 14909 # ring membership passed 205: ok 14910 # correct SSSR count 205: ok 14911 # ring membership passed 205: ok 14912 # correct SSSR count 205: ok 14913 # ring membership passed 205: ok 14914 # correct SSSR count 205: ok 14915 # ring membership passed 205: ok 14916 # correct SSSR count 205: ok 14917 # ring membership passed 205: ok 14918 # correct SSSR count 205: ok 14919 # ring membership passed 205: ok 14920 # correct ring bond data 205: ok 14921 # correct ring bond data 205: ok 14922 # correct ring bond data 205: ok 14923 # correct ring bond data 205: ok 14924 # correct ring bond data 205: ok 14925 # correct ring bond data 205: ok 14926 # SSSR size matches reference 205: ok 14927 # correct SSSR count 205: ok 14928 # ring membership passed 205: ok 14929 # correct SSSR count 205: ok 14930 # ring membership passed 205: ok 14931 # correct SSSR count 205: ok 14932 # ring membership passed 205: ok 14933 # correct SSSR count 205: ok 14934 # ring membership passed 205: ok 14935 # correct SSSR count 205: ok 14936 # ring membership passed 205: ok 14937 # correct SSSR count 205: ok 14938 # ring membership passed 205: ok 14939 # correct SSSR count 205: ok 14940 # ring membership passed 205: ok 14941 # correct SSSR count 205: ok 14942 # ring membership passed 205: ok 14943 # correct ring bond data 205: ok 14944 # correct ring bond data 205: ok 14945 # correct ring bond data 205: ok 14946 # correct ring bond data 205: ok 14947 # correct ring bond data 205: ok 14948 # correct ring bond data 205: ok 14949 # correct ring bond data 205: ok 14950 # correct ring bond data 205: ok 14951 # correct ring bond data 205: ok 14952 # correct ring bond data 205: ok 14953 # correct ring bond data 205: ok 14954 # correct ring bond data 205: ok 14955 # correct ring bond data 205: ok 14956 # SSSR size matches reference 205: ok 14957 # correct SSSR count 205: ok 14958 # ring membership passed 205: ok 14959 # correct SSSR count 205: ok 14960 # ring membership passed 205: ok 14961 # correct SSSR count 205: ok 14962 # ring membership passed 205: ok 14963 # correct SSSR count 205: ok 14964 # ring membership passed 205: ok 14965 # correct SSSR count 205: ok 14966 # ring membership passed 205: ok 14967 # correct SSSR count 205: ok 14968 # ring membership passed 205: ok 14969 # correct SSSR count 205: ok 14970 # ring membership passed 205: ok 14971 # correct SSSR count 205: ok 14972 # ring membership passed 205: ok 14973 # correct SSSR count 205: ok 14974 # ring membership passed 205: ok 14975 # correct SSSR count 205: ok 14976 # ring membership passed 205: ok 14977 # correct SSSR count 205: ok 14978 # ring membership passed 205: ok 14979 # correct SSSR count 205: ok 14980 # ring membership passed 205: ok 14981 # correct SSSR count 205: ok 14982 # ring membership passed 205: ok 14983 # correct ring bond data 205: ok 14984 # correct ring bond data 205: ok 14985 # correct ring bond data 205: ok 14986 # correct ring bond data 205: ok 14987 # correct ring bond data 205: ok 14988 # correct ring bond data 205: ok 14989 # SSSR size matches reference 205: ok 14990 # correct SSSR count 205: ok 14991 # ring membership passed 205: ok 14992 # correct SSSR count 205: ok 14993 # ring membership passed 205: ok 14994 # correct SSSR count 205: ok 14995 # ring membership passed 205: ok 14996 # correct SSSR count 205: ok 14997 # ring membership passed 205: ok 14998 # correct SSSR count 205: ok 14999 # ring membership passed 205: ok 15000 # correct SSSR count 205: ok 15001 # ring membership passed 205: ok 15002 # correct ring bond data 205: ok 15003 # correct ring bond data 205: ok 15004 # correct ring bond data 205: ok 15005 # correct ring bond data 205: ok 15006 # correct ring bond data 205: ok 15007 # correct ring bond data 205: ok 15008 # SSSR size matches reference 205: ok 15009 # correct SSSR count 205: ok 15010 # ring membership passed 205: ok 15011 # correct SSSR count 205: ok 15012 # ring membership passed 205: ok 15013 # correct SSSR count 205: ok 15014 # ring membership passed 205: ok 15015 # correct SSSR count 205: ok 15016 # ring membership passed 205: ok 15017 # correct SSSR count 205: ok 15018 # ring membership passed 205: ok 15019 # correct SSSR count 205: ok 15020 # ring membership passed 205: ok 15021 # correct ring bond data 205: ok 15022 # correct ring bond data 205: ok 15023 # correct ring bond data 205: ok 15024 # correct ring bond data 205: ok 15025 # correct ring bond data 205: ok 15026 # SSSR size matches reference 205: ok 15027 # correct SSSR count 205: ok 15028 # ring membership passed 205: ok 15029 # correct SSSR count 205: ok 15030 # ring membership passed 205: ok 15031 # correct SSSR count 205: ok 15032 # ring membership passed 205: ok 15033 # correct SSSR count 205: ok 15034 # ring membership passed 205: ok 15035 # correct SSSR count 205: ok 15036 # ring membership passed 205: ok 15037 # correct ring bond data 205: ok 15038 # correct ring bond data 205: ok 15039 # correct ring bond data 205: ok 15040 # correct ring bond data 205: ok 15041 # correct ring bond data 205: ok 15042 # correct ring bond data 205: ok 15043 # correct ring bond data 205: ok 15044 # correct ring bond data 205: ok 15045 # correct ring bond data 205: ok 15046 # correct ring bond data 205: ok 15047 # correct ring bond data 205: ok 15048 # correct ring bond data 205: ok 15049 # correct ring bond data 205: ok 15050 # correct ring bond data 205: ok 15051 # correct ring bond data 205: ok 15052 # correct ring bond data 205: ok 15053 # correct ring bond data 205: ok 15054 # correct ring bond data 205: ok 15055 # correct ring bond data 205: ok 15056 # correct ring bond data 205: ok 15057 # correct ring bond data 205: ok 15058 # SSSR size matches reference 205: ok 15059 # correct SSSR count 205: ok 15060 # ring membership passed 205: ok 15061 # correct SSSR count 205: ok 15062 # ring membership passed 205: ok 15063 # correct SSSR count 205: ok 15064 # ring membership passed 205: ok 15065 # correct SSSR count 205: ok 15066 # ring membership passed 205: ok 15067 # correct SSSR count 205: ok 15068 # ring membership passed 205: ok 15069 # correct SSSR count 205: ok 15070 # ring membership passed 205: ok 15071 # correct SSSR count 205: ok 15072 # ring membership passed 205: ok 15073 # correct SSSR count 205: ok 15074 # ring membership passed 205: ok 15075 # correct SSSR count 205: ok 15076 # ring membership passed 205: ok 15077 # correct SSSR count 205: ok 15078 # ring membership passed 205: ok 15079 # correct SSSR count 205: ok 15080 # ring membership passed 205: ok 15081 # correct SSSR count 205: ok 15082 # ring membership passed 205: ok 15083 # correct SSSR count 205: ok 15084 # ring membership passed 205: ok 15085 # correct SSSR count 205: ok 15086 # ring membership passed 205: ok 15087 # correct SSSR count 205: ok 15088 # ring membership passed 205: ok 15089 # correct SSSR count 205: ok 15090 # ring membership passed 205: ok 15091 # correct SSSR count 205: ok 15092 # ring membership passed 205: ok 15093 # correct SSSR count 205: ok 15094 # ring membership passed 205: ok 15095 # correct ring bond data 205: ok 15096 # correct ring bond data 205: ok 15097 # correct ring bond data 205: ok 15098 # correct ring bond data 205: ok 15099 # correct ring bond data 205: ok 15100 # correct ring bond data 205: ok 15101 # correct ring bond data 205: ok 15102 # correct ring bond data 205: ok 15103 # correct ring bond data 205: ok 15104 # correct ring bond data 205: ok 15105 # correct ring bond data 205: ok 15106 # correct ring bond data 205: ok 15107 # correct ring bond data 205: ok 15108 # correct ring bond data 205: ok 15109 # correct ring bond data 205: ok 15110 # correct ring bond data 205: ok 15111 # correct ring bond data 205: ok 15112 # correct ring bond data 205: ok 15113 # SSSR size matches reference 205: ok 15114 # correct SSSR count 205: ok 15115 # ring membership passed 205: ok 15116 # correct SSSR count 205: ok 15117 # ring membership passed 205: ok 15118 # correct SSSR count 205: ok 15119 # ring membership passed 205: ok 15120 # correct SSSR count 205: ok 15121 # ring membership passed 205: ok 15122 # correct SSSR count 205: ok 15123 # ring membership passed 205: ok 15124 # correct SSSR count 205: ok 15125 # ring membership passed 205: ok 15126 # correct SSSR count 205: ok 15127 # ring membership passed 205: ok 15128 # correct SSSR count 205: ok 15129 # ring membership passed 205: ok 15130 # correct SSSR count 205: ok 15131 # ring membership passed 205: ok 15132 # correct SSSR count 205: ok 15133 # ring membership passed 205: ok 15134 # correct SSSR count 205: ok 15135 # ring membership passed 205: ok 15136 # correct SSSR count 205: ok 15137 # ring membership passed 205: ok 15138 # correct SSSR count 205: ok 15139 # ring membership passed 205: ok 15140 # correct SSSR count 205: ok 15141 # ring membership passed 205: ok 15142 # correct SSSR count 205: ok 15143 # ring membership passed 205: ok 15144 # correct SSSR count 205: ok 15145 # ring membership passed 205: ok 15146 # correct ring bond data 205: ok 15147 # correct ring bond data 205: ok 15148 # correct ring bond data 205: ok 15149 # correct ring bond data 205: ok 15150 # correct ring bond data 205: ok 15151 # correct ring bond data 205: ok 15152 # correct ring bond data 205: ok 15153 # correct ring bond data 205: ok 15154 # correct ring bond data 205: ok 15155 # correct ring bond data 205: ok 15156 # correct ring bond data 205: ok 15157 # correct ring bond data 205: ok 15158 # correct ring bond data 205: ok 15159 # correct ring bond data 205: ok 15160 # correct ring bond data 205: ok 15161 # correct ring bond data 205: ok 15162 # correct ring bond data 205: ok 15163 # correct ring bond data 205: ok 15164 # correct ring bond data 205: ok 15165 # correct ring bond data 205: ok 15166 # correct ring bond data 205: ok 15167 # correct ring bond data 205: ok 15168 # SSSR size matches reference 205: ok 15169 # correct SSSR count 205: ok 15170 # ring membership passed 205: ok 15171 # correct SSSR count 205: ok 15172 # ring membership passed 205: ok 15173 # correct SSSR count 205: ok 15174 # ring membership passed 205: ok 15175 # correct SSSR count 205: ok 15176 # ring membership passed 205: ok 15177 # correct SSSR count 205: ok 15178 # ring membership passed 205: ok 15179 # correct SSSR count 205: ok 15180 # ring membership passed 205: ok 15181 # correct SSSR count 205: ok 15182 # ring membership passed 205: ok 15183 # correct SSSR count 205: ok 15184 # ring membership passed 205: ok 15185 # correct SSSR count 205: ok 15186 # ring membership passed 205: ok 15187 # correct SSSR count 205: ok 15188 # ring membership passed 205: ok 15189 # correct SSSR count 205: ok 15190 # ring membership passed 205: ok 15191 # correct SSSR count 205: ok 15192 # ring membership passed 205: ok 15193 # correct SSSR count 205: ok 15194 # ring membership passed 205: ok 15195 # correct SSSR count 205: ok 15196 # ring membership passed 205: ok 15197 # correct SSSR count 205: ok 15198 # ring membership passed 205: ok 15199 # correct SSSR count 205: ok 15200 # ring membership passed 205: ok 15201 # correct SSSR count 205: ok 15202 # ring membership passed 205: ok 15203 # correct SSSR count 205: ok 15204 # ring membership passed 205: ok 15205 # correct SSSR count 205: ok 15206 # ring membership passed 205: ok 15207 # correct ring bond data 205: ok 15208 # correct ring bond data 205: ok 15209 # correct ring bond data 205: ok 15210 # correct ring bond data 205: ok 15211 # correct ring bond data 205: ok 15212 # correct ring bond data 205: ok 15213 # correct ring bond data 205: ok 15214 # correct ring bond data 205: ok 15215 # correct ring bond data 205: ok 15216 # correct ring bond data 205: ok 15217 # correct ring bond data 205: ok 15218 # correct ring bond data 205: ok 15219 # correct ring bond data 205: ok 15220 # correct ring bond data 205: ok 15221 # correct ring bond data 205: ok 15222 # correct ring bond data 205: ok 15223 # correct ring bond data 205: ok 15224 # correct ring bond data 205: ok 15225 # correct ring bond data 205: ok 15226 # correct ring bond data 205: ok 15227 # correct ring bond data 205: ok 15228 # correct ring bond data 205: ok 15229 # SSSR size matches reference 205: ok 15230 # correct SSSR count 205: ok 15231 # ring membership passed 205: ok 15232 # correct SSSR count 205: ok 15233 # ring membership passed 205: ok 15234 # correct SSSR count 205: ok 15235 # ring membership passed 205: ok 15236 # correct SSSR count 205: ok 15237 # ring membership passed 205: ok 15238 # correct SSSR count 205: ok 15239 # ring membership passed 205: ok 15240 # correct SSSR count 205: ok 15241 # ring membership passed 205: ok 15242 # correct SSSR count 205: ok 15243 # ring membership passed 205: ok 15244 # correct SSSR count 205: ok 15245 # ring membership passed 205: ok 15246 # correct SSSR count 205: ok 15247 # ring membership passed 205: ok 15248 # correct SSSR count 205: ok 15249 # ring membership passed 205: ok 15250 # correct SSSR count 205: ok 15251 # ring membership passed 205: ok 15252 # correct SSSR count 205: ok 15253 # ring membership passed 205: ok 15254 # correct SSSR count 205: ok 15255 # ring membership passed 205: ok 15256 # correct SSSR count 205: ok 15257 # ring membership passed 205: ok 15258 # correct SSSR count 205: ok 15259 # ring membership passed 205: ok 15260 # correct SSSR count 205: ok 15261 # ring membership passed 205: ok 15262 # correct SSSR count 205: ok 15263 # ring membership passed 205: ok 15264 # correct SSSR count 205: ok 15265 # ring membership passed 205: ok 15266 # correct SSSR count 205: ok 15267 # ring membership passed 205: ok 15268 # correct ring bond data 205: ok 15269 # correct ring bond data 205: ok 15270 # correct ring bond data 205: ok 15271 # correct ring bond data 205: ok 15272 # correct ring bond data 205: ok 15273 # correct ring bond data 205: ok 15274 # correct ring bond data 205: ok 15275 # correct ring bond data 205: ok 15276 # correct ring bond data 205: ok 15277 # correct ring bond data 205: ok 15278 # correct ring bond data 205: ok 15279 # correct ring bond data 205: ok 15280 # correct ring bond data 205: ok 15281 # correct ring bond data 205: ok 15282 # correct ring bond data 205: ok 15283 # correct ring bond data 205: ok 15284 # correct ring bond data 205: ok 15285 # correct ring bond data 205: ok 15286 # correct ring bond data 205: ok 15287 # correct ring bond data 205: ok 15288 # correct ring bond data 205: ok 15289 # SSSR size matches reference 205: ok 15290 # correct SSSR count 205: ok 15291 # ring membership passed 205: ok 15292 # correct SSSR count 205: ok 15293 # ring membership passed 205: ok 15294 # correct SSSR count 205: ok 15295 # ring membership passed 205: ok 15296 # correct SSSR count 205: ok 15297 # ring membership passed 205: ok 15298 # correct SSSR count 205: ok 15299 # ring membership passed 205: ok 15300 # correct SSSR count 205: ok 15301 # ring membership passed 205: ok 15302 # correct SSSR count 205: ok 15303 # ring membership passed 205: ok 15304 # correct SSSR count 205: ok 15305 # ring membership passed 205: ok 15306 # correct SSSR count 205: ok 15307 # ring membership passed 205: ok 15308 # correct SSSR count 205: ok 15309 # ring membership passed 205: ok 15310 # correct SSSR count 205: ok 15311 # ring membership passed 205: ok 15312 # correct SSSR count 205: ok 15313 # ring membership passed 205: ok 15314 # correct SSSR count 205: ok 15315 # ring membership passed 205: ok 15316 # correct SSSR count 205: ok 15317 # ring membership passed 205: ok 15318 # correct SSSR count 205: ok 15319 # ring membership passed 205: ok 15320 # correct SSSR count 205: ok 15321 # ring membership passed 205: ok 15322 # correct SSSR count 205: ok 15323 # ring membership passed 205: ok 15324 # correct SSSR count 205: ok 15325 # ring membership passed 205: ok 15326 # correct ring bond data 205: ok 15327 # correct ring bond data 205: ok 15328 # correct ring bond data 205: ok 15329 # correct ring bond data 205: ok 15330 # correct ring bond data 205: ok 15331 # correct ring bond data 205: ok 15332 # correct ring bond data 205: ok 15333 # correct ring bond data 205: ok 15334 # correct ring bond data 205: ok 15335 # correct ring bond data 205: ok 15336 # correct ring bond data 205: ok 15337 # correct ring bond data 205: ok 15338 # correct ring bond data 205: ok 15339 # correct ring bond data 205: ok 15340 # correct ring bond data 205: ok 15341 # correct ring bond data 205: ok 15342 # correct ring bond data 205: ok 15343 # correct ring bond data 205: ok 15344 # SSSR size matches reference 205: ok 15345 # correct SSSR count 205: ok 15346 # ring membership passed 205: ok 15347 # correct SSSR count 205: ok 15348 # ring membership passed 205: ok 15349 # correct SSSR count 205: ok 15350 # ring membership passed 205: ok 15351 # correct SSSR count 205: ok 15352 # ring membership passed 205: ok 15353 # correct SSSR count 205: ok 15354 # ring membership passed 205: ok 15355 # correct SSSR count 205: ok 15356 # ring membership passed 205: ok 15357 # correct SSSR count 205: ok 15358 # ring membership passed 205: ok 15359 # correct SSSR count 205: ok 15360 # ring membership passed 205: ok 15361 # correct SSSR count 205: ok 15362 # ring membership passed 205: ok 15363 # correct SSSR count 205: ok 15364 # ring membership passed 205: ok 15365 # correct SSSR count 205: ok 15366 # ring membership passed 205: ok 15367 # correct SSSR count 205: ok 15368 # ring membership passed 205: ok 15369 # correct SSSR count 205: ok 15370 # ring membership passed 205: ok 15371 # correct SSSR count 205: ok 15372 # ring membership passed 205: ok 15373 # correct SSSR count 205: ok 15374 # ring membership passed 205: ok 15375 # correct SSSR count 205: ok 15376 # ring membership passed 205: ok 15377 # correct ring bond data 205: ok 15378 # correct ring bond data 205: ok 15379 # correct ring bond data 205: ok 15380 # correct ring bond data 205: ok 15381 # correct ring bond data 205: ok 15382 # correct ring bond data 205: ok 15383 # correct ring bond data 205: ok 15384 # correct ring bond data 205: ok 15385 # correct ring bond data 205: ok 15386 # correct ring bond data 205: ok 15387 # correct ring bond data 205: ok 15388 # correct ring bond data 205: ok 15389 # correct ring bond data 205: ok 15390 # correct ring bond data 205: ok 15391 # correct ring bond data 205: ok 15392 # correct ring bond data 205: ok 15393 # SSSR size matches reference 205: ok 15394 # correct SSSR count 205: ok 15395 # ring membership passed 205: ok 15396 # correct SSSR count 205: ok 15397 # ring membership passed 205: ok 15398 # correct SSSR count 205: ok 15399 # ring membership passed 205: ok 15400 # correct SSSR count 205: ok 15401 # ring membership passed 205: ok 15402 # correct SSSR count 205: ok 15403 # ring membership passed 205: ok 15404 # correct SSSR count 205: ok 15405 # ring membership passed 205: ok 15406 # correct SSSR count 205: ok 15407 # ring membership passed 205: ok 15408 # correct SSSR count 205: ok 15409 # ring membership passed 205: ok 15410 # correct SSSR count 205: ok 15411 # ring membership passed 205: ok 15412 # correct SSSR count 205: ok 15413 # ring membership passed 205: ok 15414 # correct SSSR count 205: ok 15415 # ring membership passed 205: ok 15416 # correct SSSR count 205: ok 15417 # ring membership passed 205: ok 15418 # correct SSSR count 205: ok 15419 # ring membership passed 205: ok 15420 # correct SSSR count 205: ok 15421 # ring membership passed 205: ok 15422 # correct SSSR count 205: ok 15423 # ring membership passed 205: ok 15424 # correct ring bond data 205: ok 15425 # correct ring bond data 205: ok 15426 # correct ring bond data 205: ok 15427 # correct ring bond data 205: ok 15428 # correct ring bond data 205: ok 15429 # correct ring bond data 205: ok 15430 # correct ring bond data 205: ok 15431 # correct ring bond data 205: ok 15432 # correct ring bond data 205: ok 15433 # correct ring bond data 205: ok 15434 # correct ring bond data 205: ok 15435 # correct ring bond data 205: ok 15436 # correct ring bond data 205: ok 15437 # correct ring bond data 205: ok 15438 # correct ring bond data 205: ok 15439 # correct ring bond data 205: ok 15440 # correct ring bond data 205: ok 15441 # correct ring bond data 205: ok 15442 # correct ring bond data 205: ok 15443 # SSSR size matches reference 205: ok 15444 # correct SSSR count 205: ok 15445 # ring membership passed 205: ok 15446 # correct SSSR count 205: ok 15447 # ring membership passed 205: ok 15448 # correct SSSR count 205: ok 15449 # ring membership passed 205: ok 15450 # correct SSSR count 205: ok 15451 # ring membership passed 205: ok 15452 # correct SSSR count 205: ok 15453 # ring membership passed 205: ok 15454 # correct SSSR count 205: ok 15455 # ring membership passed 205: ok 15456 # correct SSSR count 205: ok 15457 # ring membership passed 205: ok 15458 # correct SSSR count 205: ok 15459 # ring membership passed 205: ok 15460 # correct SSSR count 205: ok 15461 # ring membership passed 205: ok 15462 # correct SSSR count 205: ok 15463 # ring membership passed 205: ok 15464 # correct SSSR count 205: ok 15465 # ring membership passed 205: ok 15466 # correct SSSR count 205: ok 15467 # ring membership passed 205: ok 15468 # correct SSSR count 205: ok 15469 # ring membership passed 205: ok 15470 # correct SSSR count 205: ok 15471 # ring membership passed 205: ok 15472 # correct SSSR count 205: ok 15473 # ring membership passed 205: ok 15474 # correct SSSR count 205: ok 15475 # ring membership passed 205: ok 15476 # correct SSSR count 205: ok 15477 # ring membership passed 205: ok 15478 # correct ring bond data 205: ok 15479 # correct ring bond data 205: ok 15480 # correct ring bond data 205: ok 15481 # correct ring bond data 205: ok 15482 # correct ring bond data 205: ok 15483 # correct ring bond data 205: ok 15484 # correct ring bond data 205: ok 15485 # correct ring bond data 205: ok 15486 # correct ring bond data 205: ok 15487 # correct ring bond data 205: ok 15488 # correct ring bond data 205: ok 15489 # correct ring bond data 205: ok 15490 # SSSR size matches reference 205: ok 15491 # correct SSSR count 205: ok 15492 # ring membership passed 205: ok 15493 # correct SSSR count 205: ok 15494 # ring membership passed 205: ok 15495 # correct SSSR count 205: ok 15496 # ring membership passed 205: ok 15497 # correct SSSR count 205: ok 15498 # ring membership passed 205: ok 15499 # correct SSSR count 205: ok 15500 # ring membership passed 205: ok 15501 # correct SSSR count 205: ok 15502 # ring membership passed 205: ok 15503 # correct SSSR count 205: ok 15504 # ring membership passed 205: ok 15505 # correct SSSR count 205: ok 15506 # ring membership passed 205: ok 15507 # correct SSSR count 205: ok 15508 # ring membership passed 205: ok 15509 # correct SSSR count 205: ok 15510 # ring membership passed 205: ok 15511 # correct SSSR count 205: ok 15512 # ring membership passed 205: ok 15513 # correct ring bond data 205: ok 15514 # correct ring bond data 205: ok 15515 # correct ring bond data 205: ok 15516 # correct ring bond data 205: ok 15517 # correct ring bond data 205: ok 15518 # correct ring bond data 205: ok 15519 # correct ring bond data 205: ok 15520 # correct ring bond data 205: ok 15521 # correct ring bond data 205: ok 15522 # correct ring bond data 205: ok 15523 # correct ring bond data 205: ok 15524 # correct ring bond data 205: ok 15525 # correct ring bond data 205: ok 15526 # correct ring bond data 205: ok 15527 # correct ring bond data 205: ok 15528 # correct ring bond data 205: ok 15529 # correct ring bond data 205: ok 15530 # correct ring bond data 205: ok 15531 # correct ring bond data 205: ok 15532 # correct ring bond data 205: ok 15533 # correct ring bond data 205: ok 15534 # correct ring bond data 205: ok 15535 # SSSR size matches reference 205: ok 15536 # correct SSSR count 205: ok 15537 # ring membership passed 205: ok 15538 # correct SSSR count 205: ok 15539 # ring membership passed 205: ok 15540 # correct SSSR count 205: ok 15541 # ring membership passed 205: ok 15542 # correct SSSR count 205: ok 15543 # ring membership passed 205: ok 15544 # correct SSSR count 205: ok 15545 # ring membership passed 205: ok 15546 # correct SSSR count 205: ok 15547 # ring membership passed 205: ok 15548 # correct SSSR count 205: ok 15549 # ring membership passed 205: ok 15550 # correct SSSR count 205: ok 15551 # ring membership passed 205: ok 15552 # correct SSSR count 205: ok 15553 # ring membership passed 205: ok 15554 # correct SSSR count 205: ok 15555 # ring membership passed 205: ok 15556 # correct SSSR count 205: ok 15557 # ring membership passed 205: ok 15558 # correct SSSR count 205: ok 15559 # ring membership passed 205: ok 15560 # correct SSSR count 205: ok 15561 # ring membership passed 205: ok 15562 # correct SSSR count 205: ok 15563 # ring membership passed 205: ok 15564 # correct SSSR count 205: ok 15565 # ring membership passed 205: ok 15566 # correct SSSR count 205: ok 15567 # ring membership passed 205: ok 15568 # correct SSSR count 205: ok 15569 # ring membership passed 205: ok 15570 # correct SSSR count 205: ok 15571 # ring membership passed 205: ok 15572 # correct SSSR count 205: ok 15573 # ring membership passed 205: ok 15574 # correct ring bond data 205: ok 15575 # correct ring bond data 205: ok 15576 # correct ring bond data 205: ok 15577 # correct ring bond data 205: ok 15578 # correct ring bond data 205: ok 15579 # correct ring bond data 205: ok 15580 # correct ring bond data 205: ok 15581 # correct ring bond data 205: ok 15582 # correct ring bond data 205: ok 15583 # correct ring bond data 205: ok 15584 # correct ring bond data 205: ok 15585 # correct ring bond data 205: ok 15586 # correct ring bond data 205: ok 15587 # correct ring bond data 205: ok 15588 # correct ring bond data 205: ok 15589 # correct ring bond data 205: ok 15590 # correct ring bond data 205: ok 15591 # correct ring bond data 205: ok 15592 # correct ring bond data 205: ok 15593 # correct ring bond data 205: ok 15594 # SSSR size matches reference 205: ok 15595 # correct SSSR count 205: ok 15596 # ring membership passed 205: ok 15597 # correct SSSR count 205: ok 15598 # ring membership passed 205: ok 15599 # correct SSSR count 205: ok 15600 # ring membership passed 205: ok 15601 # correct SSSR count 205: ok 15602 # ring membership passed 205: ok 15603 # correct SSSR count 205: ok 15604 # ring membership passed 205: ok 15605 # correct SSSR count 205: ok 15606 # ring membership passed 205: ok 15607 # correct SSSR count 205: ok 15608 # ring membership passed 205: ok 15609 # correct SSSR count 205: ok 15610 # ring membership passed 205: ok 15611 # correct SSSR count 205: ok 15612 # ring membership passed 205: ok 15613 # correct SSSR count 205: ok 15614 # ring membership passed 205: ok 15615 # correct SSSR count 205: ok 15616 # ring membership passed 205: ok 15617 # correct SSSR count 205: ok 15618 # ring membership passed 205: ok 15619 # correct SSSR count 205: ok 15620 # ring membership passed 205: ok 15621 # correct SSSR count 205: ok 15622 # ring membership passed 205: ok 15623 # correct SSSR count 205: ok 15624 # ring membership passed 205: ok 15625 # correct SSSR count 205: ok 15626 # ring membership passed 205: ok 15627 # correct SSSR count 205: ok 15628 # ring membership passed 205: ok 15629 # correct SSSR count 205: ok 15630 # ring membership passed 205: ok 15631 # correct SSSR count 205: ok 15632 # ring membership passed 205: ok 15633 # correct ring bond data 205: ok 15634 # correct ring bond data 205: ok 15635 # correct ring bond data 205: ok 15636 # correct ring bond data 205: ok 15637 # correct ring bond data 205: ok 15638 # correct ring bond data 205: ok 15639 # SSSR size matches reference 205: ok 15640 # correct SSSR count 205: ok 15641 # ring membership passed 205: ok 15642 # correct SSSR count 205: ok 15643 # ring membership passed 205: ok 15644 # correct SSSR count 205: ok 15645 # ring membership passed 205: ok 15646 # correct SSSR count 205: ok 15647 # ring membership passed 205: ok 15648 # correct SSSR count 205: ok 15649 # ring membership passed 205: ok 15650 # correct SSSR count 205: ok 15651 # ring membership passed 205: ok 15652 # correct SSSR count 205: ok 15653 # ring membership passed 205: ok 15654 # correct ring bond data 205: ok 15655 # correct ring bond data 205: ok 15656 # correct ring bond data 205: ok 15657 # correct ring bond data 205: ok 15658 # correct ring bond data 205: ok 15659 # correct ring bond data 205: ok 15660 # SSSR size matches reference 205: ok 15661 # correct SSSR count 205: ok 15662 # ring membership passed 205: ok 15663 # correct SSSR count 205: ok 15664 # ring membership passed 205: ok 15665 # correct SSSR count 205: ok 15666 # ring membership passed 205: ok 15667 # correct SSSR count 205: ok 15668 # ring membership passed 205: ok 15669 # correct SSSR count 205: ok 15670 # ring membership passed 205: ok 15671 # correct SSSR count 205: ok 15672 # ring membership passed 205: ok 15673 # correct SSSR count 205: ok 15674 # ring membership passed 205: ok 15675 # correct ring bond data 205: ok 15676 # correct ring bond data 205: ok 15677 # SSSR size matches reference 205: ok 15678 # correct SSSR count 205: ok 15679 # ring membership passed 205: ok 15680 # correct SSSR count 205: ok 15681 # ring membership passed 205: ok 15682 # correct SSSR count 205: ok 15683 # ring membership passed 205: 1..15683 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o36_607.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o37_653.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o39_780.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4r_787.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5b_esi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5c_cr9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5e_132.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5m_336.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5r_fr9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6f_sin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6h_w37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6i_0hz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6k_mn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6q_r17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6r_r19.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o79_r23.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7a_gdl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7g_npy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7p_ndh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o86_lpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9u_adz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9v_sng.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oad_mqd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oar_azn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oax_anq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oay_fur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ob2_kir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ocb_flg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od7_suw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od9_bnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oda_bdu.sdf 206: # Testing SMARTS... 206: ok 1 # molecule passed tests 206: ok 2 # molecule passed tests 206: ok 3 # molecule passed tests 206: ok 4 # molecule passed tests 206: ok 5 # molecule passed tests 206: ok 6 # molecule passed tests 206: ok 7 # molecule passed tests 206: ok 8 # molecule passed tests 206: ok 9 # molecule passed tests 206: ok 10 # molecule passed tests 206: ok 11 # molecule passed tests 206: ok 12 # molecule passed tests 206: ok 13 # molecule passed tests 206: ok 14 # molecule passed tests 206: ok 15 # molecule passed tests 206: ok 16 # molecule passed tests 206: ok 17 # molecule passed tests 206: ok 18 # molecule passed tests 206: ok 19 # molecule passed tests 206: ok 20 # molecule passed tests 206: ok 21 # molecule passed tests 206: ok 22 # molecule passed tests 206: ok 23 # molecule passed tests 206: ok 24 # molecule passed tests 206: ok 25 # molecule passed tests 206: ok 26 # molecule passed tests 206: ok 27 # molecule passed tests 206: ok 28 # molecule passed tests 206: ok 29 # molecule passed tests 206: ok 30 # molecule passed tests 206: ok 31 # molecule passed tests 206: ok 32 # molecule passed tests 206: ok 33 # molecule passed tests 206: ok 34 # molecule passed tests 206: ok 35 # molecule passed tests 206: ok 36 # molecule passed tests 206: ok 37 # molecule passed tests 206: ok 38 # molecule passed tests 206: ok 39 # molecule passed tests 206: ok 40 # molecule passed tests 206: ok 41 # molecule passed tests 206: ok 42 # molecule passed tests 206: ok 43 # molecule passed tests 206: ok 44 # molecule passed tests 206: ok 45 # molecule passed tests 206: ok 46 # molecule passed tests 206: ok 47 # molecule passed tests 206: ok 48 # molecule passed tests 206: ok 49 # molecule passed tests 206: ok 50 # molecule passed tests 206: ok 51 # molecule passed tests 206: ok 52 # molecule passed tests 206: ok 53 # molecule passed tests 206: ok 54 # molecule passed tests 206: ok 55 # molecule passed tests 206: ok 56 # molecule passed tests 206: ok 57 # molecule passed tests 206: ok 58 # molecule passed tests 206: ok 59 # molecule passed tests 206: ok 60 # molecule passed tests 206: ok 61 # molecule passed tests 206: ok 62 # molecule passed tests 206: ok 63 # molecule passed tests 206: ok 64 # molecule passed tests 206: ok 65 # molecule passed tests 206: ok 66 # molecule passed tests 206: ok 67 # molecule passed tests 206: ok 68 # molecule passed tests 206: ok 69 # molecule passed tests 206: ok 70 # molecule passed tests 206: ok 71 # molecule passed tests 206: ok 72 # molecule passed tests 206: ok 73 # molecule passed tests 206: ok 74 # molecule passed tests 206: ok 75 # molecule passed tests 206: ok 76 # molecule passed tests 206: ok 77 # molecule passed tests 206: ok 78 # molecule passed tests 206: ok 79 # molecule passed tests 206: ok 80 # molecule passed tests 206: ok 81 # molecule passed tests 206: ok 82 # molecule passed tests 206: ok 83 # molecule passed tests 206: ok 84 # molecule passed tests 206: ok 85 # molecule passed tests 206: ok 86 # molecule passed tests 206: ok 87 # molecule passed tests 206: ok 88 # molecule passed tests 206: ok 89 # molecule passed tests 206: ok 90 # molecule passed tests 206: ok 91 # molecule passed tests 206: ok 92 # molecule passed tests 206: ok 93 # molecule passed tests 206: ok 94 # molecule passed tests 206: ok 95 # molecule passed tests 206: ok 96 # molecule passed tests 206: ok 97 # molecule passed tests 206: ok 98 # molecule passed tests 206: ok 99 # molecule passed tests 206: ok 100 # molecule passed tests 206: ok 101 # molecule passed tests 206: ok 102 # molecule passed tests 206: ok 103 # molecule passed tests 206: ok 104 # molecule passed tests 206: ok 105 # molecule passed tests 206: ok 106 # molecule passed tests 206: ok 107 # molecule passed tests 206: ok 108 # molecule passed tests 206: ok 109 # molecule passed tests 206: ok 110 # molecule passed tests 206: ok 111 # molecule passed tests 206: ok 112 # molecule passed tests 206: ok 113 # molecule passed tests 206: ok 114 # molecule passed tests 206: ok 115 # molecule passed tests 206: ok 116 # molecule passed tests 206: ok 117 # molecule passed tests 206: ok 118 # molecule passed tests 206: ok 119 # molecule passed tests 206: ok 120 # molecule passed tests 206: ok 121 # molecule passed tests 206: ok 122 # molecule passed tests 206: ok 123 # molecule passed tests 206: ok 124 # molecule passed tests 206: ok 125 # molecule passed tests 206: ok 126 # molecule passed tests 206: ok 127 # molecule passed tests 206: ok 128 # molecule passed tests 206: ok 129 # molecule passed tests 206: ok 130 # molecule passed tests 206: ok 131 # molecule passed tests 206: ok 132 # molecule passed tests 206: ok 133 # molecule passed tests 206: ok 134 # molecule passed tests 206: ok 135 # molecule passed tests 206: ok 136 # molecule passed tests 206: ok 137 # molecule passed tests 206: ok 138 # molecule passed tests 206: ok 139 # molecule passed tests 206: ok 140 # molecule passed tests 206: ok 141 # molecule passed tests 206: ok 142 # molecule passed tests 206: ok 143 # molecule passed tests 206: ok 144 # molecule passed tests 206: ok 145 # molecule passed tests 206: ok 146 # molecule passed tests 206: ok 147 # molecule passed tests 206: ok 148 # molecule passed tests 206: ok 149 # molecule passed tests 206: ok 150 # molecule passed tests 206: ok 151 # molecule passed tests 206: ok 152 # molecule passed tests 206: ok 153 # molecule passed tests 206: ok 154 # molecule passed tests 206: ok 155 # molecule passed tests 206: ok 156 # molecule passed tests 206: ok 157 # molecule passed tests 206: ok 158 # molecule passed tests 206: ok 159 # molecule passed tests 206: ok 160 # molecule passed tests 206: ok 161 # molecule passed tests 206: ok 162 # molecule passed tests 206: ok 163 # molecule passed tests 206: ok 164 # molecule passed tests 206: ok 165 # molecule passed tests 206: ok 166 # molecule passed tests 206: ok 167 # molecule passed tests 206: ok 168 # molecule passed tests 206: ok 169 # molecule passed tests 206: ok 170 # molecule passed tests 206: ok 171 # molecule passed tests 206: ok 172 # molecule passed tests 206: ok 173 # molecule passed tests 206: ok 174 # molecule passed tests 206: ok 175 # molecule passed tests 206: ok 176 # molecule passed tests 206: ok 177 # molecule passed tests 206: ok 178 # molecule passed tests 206: ok 179 # molecule passed tests 206: ok 180 # molecule passed tests 206: ok 181 # molecule passed tests 206: ok 182 # molecule passed tests 206: ok 183 # molecule passed tests 206: ok 184 # molecule passed tests 206: ok 185 # molecule passed tests 206: ok 186 # molecule passed tests 206: ok 187 # molecule passed tests 206: ok 188 # molecule passed tests 206: ok 189 # molecule passed tests 206: ok 190 # molecule passed tests 206: ok 191 # molecule passed tests 206: ok 192 # molecule passed tests 206: ok 193 # molecule passed tests 206: ok 194 # molecule passed tests 206: ok 195 # molecule passed tests 206: ok 196 # molecule passed tests 206: ok 197 # molecule passed tests 206: ok 198 # molecule passed tests 206: ok 199 # molecule passed tests 206: ok 200 # molecule passed tests 206: ok 201 # molecule passed tests 206: ok 202 # molecule passed tests 206: ok 203 # molecule passed tests 206: ok 204 # molecule passed tests 206: ok 205 # molecule passed tests 206: ok 206 # molecule passed tests 206: ok 207 # molecule passed tests 206: ok 208 # molecule passed tests 206: ok 209 # molecule passed tests 206: ok 210 # molecule passed tests 206: ok 211 # molecule passed tests 206: ok 212 # molecule passed tests 206: ok 213 # molecule passed tests 206: ok 214 # molecule passed tests 206: ok 215 # molecule passed tests 206: ok 216 # molecule passed tests 206: ok 217 # molecule passed tests 206: ok 218 # molecule passed tests 206: ok 219 # molecule passed tests 206: ok 220 # molecule passed tests 206: ok 221 # molecule passed tests 206: ok 222 # molecule passed tests 206: ok 223 # molecule passed tests 206: ok 224 # molecule passed tests 206: ok 225 # molecule passed tests 206: ok 226 # molecule passed tests 206: ok 227 # molecule passed tests 206: ok 228 # molecule passed tests 206: ok 229 # molecule passed tests 206: ok 230 # molecule passed tests 206: ok 231 # molecule passed tests 206: ok 232 # molecule passed tests 206: ok 233 # molecule passed tests 206: ok 234 # molecule passed tests 206: ok 235 # molecule passed tests 206: ok 236 # molecule passed tests 206: ok 237 # molecule passed tests 206: ok 238 # molecule passed tests 206: ok 239 # molecule passed tests 206: ok 240 # molecule passed tests 206: ok 241 # molecule passed tests 206: ok 242 # molecule passed tests 206: ok 243 # molecule passed tests 206: ok 244 # molecule passed tests 206: ok 245 # molecule passed tests 206: ok 246 # molecule passed tests 206: ok 247 # molecule passed tests 206: ok 248 # molecule passed tests 206: ok 249 # molecule passed tests 206: ok 250 # molecule passed tests 206: ok 251 # molecule passed tests 206: ok 252 # molecule passed tests 206: ok 253 # molecule passed tests 206: ok 254 # molecule passed tests 206: ok 255 # molecule passed tests 206: ok 256 # molecule passed tests 206: ok 257 # molecule passed tests 206: ok 258 # molecule passed tests 206: ok 259 # molecule passed tests 206: ok 260 # molecule passed tests 206: ok 261 # molecule passed tests 206: ok 262 # molecule passed tests 206: ok 263 # molecule passed tests 206: ok 264 # molecule passed tests 206: ok 265 # molecule passed tests 206: ok 266 # molecule passed tests 206: ok 267 # molecule passed tests 206: ok 268 # molecule passed tests 206: ok 269 # molecule passed tests 206: ok 270 # molecule passed tests 206: ok 271 # molecule passed tests 206: ok 272 # molecule passed tests 206: 1..272 177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09) 177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07) 177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01) 177: torsion ( 1.423, -0.373, -0.128) ( 1.423, -0.373, -0.128) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.032, 0.080, 6.647) ( 7.033, 0.080, 6.647) ( 0.01, 0.00, 0.00) 177: electro ( 0.153, 0.879, 0.657) ( 0.153, 0.879, 0.657) ( 0.00, 0.00, 0.00) 177: 57 ( -0.993, 9.172, 6.879) ( -0.990, 9.180, 6.888) ( 0.32, 0.09, 0.12) 177: bond ( -0.691, 10.301, 11.010) ( -0.691, 10.308, 11.018) ( 0.01, 0.06, 0.07) 177: angle ( 1.902, -2.517, 2.472) ( 1.905, -2.516, 2.473) ( 0.13, 0.04, 0.04) 177: torsion ( -1.228, 1.073, -1.081) ( -1.228, 1.073, -1.081) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.546, 0.031, -5.692) ( -0.545, 0.031, -5.692) ( 0.03, 0.00, 0.00) 177: electro ( -0.430, 0.284, 0.170) ( -0.430, 0.284, 0.170) ( 0.00, 0.00, 0.00) 177: 58 ( -3.180, -10.598, 1.768) ( -3.177, -10.591, 1.778) ( 0.08, 0.07, 0.56) 177: bond ( -0.166, -6.219, 7.992) ( -0.166, -6.213, 8.001) ( 0.00, 0.09, 0.11) 177: angle ( -4.819, -4.069, -3.260) ( -4.816, -4.067, -3.259) ( 0.05, 0.04, 0.03) 177: torsion ( 1.374, -1.374, -1.038) ( 1.374, -1.374, -1.038) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.903, 1.531, -0.692) ( 0.903, 1.531, -0.692) ( 0.01, 0.00, 0.00) 177: electro ( -0.471, -0.467, -1.234) ( -0.471, -0.467, -1.234) ( 0.00, 0.00, 0.00) 177: 59 ( -1.672, -1.065, -14.649) ( -1.669, -1.057, -14.640) ( 0.19, 0.73, 0.06) 177: bond ( 1.255, 11.287, -12.325) ( 1.255, 11.294, -12.318) ( 0.01, 0.06, 0.06) 177: angle ( -0.945, 0.841, 0.675) ( -0.942, 0.842, 0.676) ( 0.24, 0.09, 0.06) 177: torsion ( 2.095, -1.868, -1.500) ( 2.095, -1.868, -1.500) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.139, -11.853, -2.429) ( -4.138, -11.853, -2.428) ( 0.01, 0.00, 0.00) 177: electro ( 0.062, 0.529, 0.929) ( 0.062, 0.529, 0.929) ( 0.00, 0.00, 0.00) 177: 60 ( 4.180, 0.851, 15.801) ( 4.183, 0.856, 15.812) ( 0.08, 0.44, 0.07) 177: bond ( 1.295, 8.702, 15.115) ( 1.295, 8.705, 15.125) ( 0.01, 0.04, 0.07) 177: angle ( 15.182, -5.824, 2.050) ( 15.184, -5.823, 2.051) ( 0.02, 0.03, 0.02) 177: torsion ( -1.577, 2.708, -1.424) ( -1.577, 2.708, -1.424) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-10.178, -4.507, -0.246) (-10.177, -4.507, -0.246) ( 0.01, 0.00, 0.00) 177: electro ( -0.543, -0.228, 0.305) ( -0.543, -0.228, 0.305) ( 0.00, 0.00, 0.00) 177: 61 ( -3.607, -11.430, -21.611) ( -3.604, -11.416, -21.608) ( 0.08, 0.11, 0.02) 177: bond ( 0.549, -8.292, 2.402) ( 0.549, -8.280, 2.403) ( 0.01, 0.16, 0.05) 177: angle ( -2.924, -5.064, -16.780) ( -2.921, -5.064, -16.778) ( 0.08, 0.00, 0.01) 177: torsion ( -0.304, -2.407, -8.223) ( -0.304, -2.407, -8.223) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.536, 3.527, 1.222) ( -1.536, 3.527, 1.222) ( 0.02, 0.00, 0.00) 177: electro ( 0.607, 0.806, -0.231) ( 0.607, 0.806, -0.231) ( 0.00, 0.00, 0.00) 177: 62 (-13.552, 3.271, -1.933) (-13.548, 3.282, -1.929) ( 0.02, 0.35, 0.23) 177: bond ( -3.163, 10.307, -4.939) ( -3.162, 10.318, -4.937) ( 0.03, 0.10, 0.05) 177: angle ( -7.456, 1.314, 7.520) ( -7.454, 1.314, 7.522) ( 0.03, 0.04, 0.03) 177: torsion ( -2.471, -0.439, 0.665) ( -2.471, -0.439, 0.665) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.193, -8.816, -5.036) ( -1.193, -8.816, -5.036) ( 0.01, 0.00, 0.00) 177: electro ( 0.732, 0.904, -0.144) ( 0.732, 0.904, -0.144) ( 0.00, 0.00, 0.00) 177: 63 ( -1.642, 0.072, 7.768) ( -1.638, 0.075, 7.781) ( 0.26, 0.02, 0.16) 177: bond ( 3.501, 1.811, 9.381) ( 3.502, 1.811, 9.393) ( 0.05, 0.03, 0.13) 177: angle (-11.516, 2.354, 3.839) (-11.514, 2.356, 3.839) ( 0.02, 0.09, 0.01) 177: torsion ( 1.522, 1.177, -0.795) ( 1.522, 1.177, -0.795) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.241, -6.128, -4.764) ( 3.241, -6.128, -4.764) ( 0.01, 0.00, 0.00) 177: electro ( 1.610, 0.859, 0.107) ( 1.610, 0.859, 0.107) ( 0.00, 0.00, 0.00) 177: 64 ( 3.493, 9.960, 4.207) ( -nan, -nan, -nan) ( nan, nan, nan) 177: bond ( 0.723, 7.398, -1.973) ( 0.723, 7.412, -1.972) ( 0.01, 0.19, 0.05) 177: angle ( -0.023, 0.127, 0.468) ( -0.023, 0.127, 0.470) ( 0.00, 0.00, 0.09) 177: torsion ( 1.495, -0.118, 0.105) ( 1.495, -0.118, 0.105) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) 177: electro ( 1.298, 2.553, 5.608) ( 1.298, 2.553, 5.608) ( 0.00, 0.00, 0.00) 177: 65 (-32.705, 0.634, 27.276) ( -nan, -nan, -nan) ( nan, nan, nan) 177: bond (-43.371, -7.007, 0.973) (-43.356, -7.006, 0.974) ( 0.03, 0.01, 0.02) 177: angle ( 0.668, -1.382, 19.777) ( 0.668, -1.382, 19.779) ( 0.00, 0.00, 0.01) 177: torsion ( -0.829, 5.186, 0.390) ( -0.829, 5.186, 0.390) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) 177: electro ( 10.828, 3.837, 6.135) ( 10.828, 3.837, 6.135) ( 0.00, 0.00, 0.00) 177: ok 14 # gradients 177: ok 15 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-26.341, 179.695, 84.974) (-26.307, 179.722, 84.987) ( 0.13, 0.02, 0.02) 177: bond (-80.184, 67.240, 27.668) (-80.158, 67.259, 27.676) ( 0.03, 0.03, 0.03) 177: angle ( 50.759, 104.743, 70.672) ( 50.767, 104.749, 70.675) ( 0.02, 0.01, 0.00) 177: torsion ( 2.429, 7.968, -13.505) ( 2.429, 7.969, -13.502) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.643, -0.252, 0.142) ( 0.643, -0.252, 0.142) ( 0.00, 0.00, 0.00) 177: electro ( 0.012, -0.003, -0.004) ( 0.012, -0.003, -0.004) ( 0.00, 0.00, 0.00) 177: 2 (-221.600, -93.476, -82.982) (-221.567, -93.449, -82.969) ( 0.02, 0.03, 0.02) 177: bond (-162.222, -46.795, -64.231) (-162.197, -46.775, -64.224) ( 0.02, 0.04, 0.01) 177: angle (-55.886, -36.407, -31.703) (-55.878, -36.401, -31.700) ( 0.01, 0.02, 0.01) 177: torsion ( -3.084, -8.383, 14.257) ( -3.084, -8.381, 14.262) ( 0.01, 0.02, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.426, -1.691, -1.215) ( -0.426, -1.691, -1.215) ( 0.00, 0.00, 0.00) 177: electro ( 0.018, -0.201, -0.091) ( 0.018, -0.201, -0.091) ( 0.00, 0.00, 0.00) 177: 3 (733.756, -926.168, -450.739) (733.785, -926.141, -450.725) ( 0.00, 0.00, 0.00) 177: bond (715.451, -934.338, -440.862) (715.477, -934.316, -440.850) ( 0.00, 0.00, 0.00) 177: angle ( 16.605, -5.824, 12.516) ( 16.607, -5.819, 12.517) ( 0.02, 0.08, 0.01) 177: torsion ( 4.699, 13.992, -22.724) ( 4.699, 13.993, -22.722) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.952, 0.158, 0.563) ( -2.951, 0.158, 0.563) ( 0.00, 0.00, 0.00) 177: electro ( -0.047, -0.157, -0.233) ( -0.047, -0.157, -0.233) ( 0.00, 0.00, 0.00) 177: 4 (-544.374, 1014.483, 533.741) (-544.344, 1014.503, 533.751) ( 0.01, 0.00, 0.00) 177: bond (-540.835, 1016.531, 533.608) (-540.805, 1016.551, 533.618) ( 0.01, 0.00, 0.00) 177: angle ( -0.021, -0.029, -0.009) ( -0.021, -0.029, -0.009) ( 0.00, 0.00, 0.00) 177: torsion ( -1.023, -3.191, 1.716) ( -1.023, -3.190, 1.716) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.669, 1.628, -1.464) ( -1.669, 1.628, -1.463) ( 0.00, 0.01, 0.00) 177: electro ( -0.826, -0.456, -0.110) ( -0.826, -0.456, -0.110) ( 0.00, 0.00, 0.00) 177: 5 (-93.744, -300.514, -176.809) (-93.716, -300.491, -176.798) ( 0.03, 0.01, 0.01) 177: bond ( 6.436, -205.333, -129.111) ( 6.461, -205.313, -129.103) ( 0.38, 0.01, 0.01) 177: angle (-90.395, -87.897, -67.119) (-90.392, -87.894, -67.117) ( 0.00, 0.00, 0.00) 177: torsion ( -3.711, -12.855, 20.305) ( -3.711, -12.855, 20.306) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.999, 3.743, -2.154) ( -4.999, 3.743, -2.154) ( 0.00, 0.00, 0.00) 177: electro ( -1.075, 1.829, 1.270) ( -1.075, 1.828, 1.270) ( 0.00, 0.00, 0.00) 177: 6 (488.052, -1161.301, 137.157) (488.083, -1161.275, 137.161) ( 0.01, 0.00, 0.00) 177: bond (484.183, -1164.859, 131.653) (484.214, -1164.833, 131.657) ( 0.01, 0.00, 0.00) 177: angle ( 0.022, 0.028, 0.008) ( 0.022, 0.028, 0.008) ( 0.00, 0.00, 0.00) 177: torsion ( 1.048, 3.836, 6.817) ( 1.048, 3.836, 6.818) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.975, -0.747, -1.547) ( 1.975, -0.747, -1.547) ( 0.00, 0.01, 0.00) 177: electro ( 0.824, 0.441, 0.225) ( 0.824, 0.441, 0.225) ( 0.00, 0.00, 0.00) 177: 7 (120.329, 342.533, -45.999) (120.358, 342.564, -45.996) ( 0.02, 0.01, 0.01) 177: bond ( 8.785, 239.921, -25.604) ( 8.810, 239.948, -25.604) ( 0.29, 0.01, 0.00) 177: angle (105.569, 108.819, -18.888) (105.572, 108.823, -18.887) ( 0.00, 0.00, 0.00) 177: torsion ( -0.854, -1.117, 0.334) ( -0.854, -1.116, 0.336) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.877, -2.849, -2.436) ( 5.877, -2.848, -2.436) ( 0.00, 0.00, 0.00) 177: electro ( 0.952, -2.242, 0.595) ( 0.952, -2.242, 0.595) ( 0.00, 0.00, 0.00) 177: 8 ( 9.605, -199.227, 26.960) ( 9.640, -199.192, 26.965) ( 0.37, 0.02, 0.02) 177: bond ( 76.676, -75.909, 3.494) ( 76.703, -75.882, 3.494) ( 0.04, 0.04, 0.00) 177: angle (-66.537, -124.364, 14.394) (-66.528, -124.356, 14.394) ( 0.01, 0.01, 0.00) 177: torsion ( 0.153, 0.851, 8.951) ( 0.153, 0.851, 8.955) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.677, 0.189, 0.125) ( -0.677, 0.189, 0.125) ( 0.00, 0.00, 0.00) 177: electro ( -0.011, 0.005, -0.004) ( -0.011, 0.005, -0.004) ( 0.00, 0.00, 0.00) 177: 9 (234.083, 110.808, -5.687) (234.117, 110.843, -5.681) ( 0.01, 0.03, 0.09) 177: bond (168.822, 63.419, -12.849) (168.848, 63.446, -12.850) ( 0.02, 0.04, 0.00) 177: angle ( 64.031, 43.820, -7.539) ( 64.039, 43.829, -7.540) ( 0.01, 0.02, 0.00) 177: torsion ( 0.607, 1.401, 15.070) ( 0.607, 1.401, 15.076) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.642, 1.953, -0.380) ( 0.642, 1.953, -0.380) ( 0.00, 0.00, 0.00) 177: electro ( -0.018, 0.214, 0.012) ( -0.018, 0.214, 0.012) ( 0.00, 0.00, 0.00) 177: 10 (-703.642, 1063.270, -121.206) (-703.612, 1063.304, -121.199) ( 0.00, 0.00, 0.01) 177: bond (-668.979, 1057.194, -118.164) (-668.952, 1057.223, -118.160) ( 0.00, 0.00, 0.00) 177: angle (-36.514, 9.643, 24.582) (-36.512, 9.649, 24.582) ( 0.01, 0.06, 0.00) 177: torsion ( -0.835, -3.339, -28.417) ( -0.835, -3.339, -28.415) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.621, -0.462, 0.922) ( 2.621, -0.462, 0.922) ( 0.00, 0.00, 0.00) 177: electro ( 0.065, 0.232, -0.128) ( 0.065, 0.232, -0.128) ( 0.00, 0.00, 0.00) 177: 11 (-92.037, -219.425, 15.503) (-92.011, -219.395, 15.528) ( 0.03, 0.01, 0.16) 177: bond (-44.807, -79.240, 7.516) (-44.789, -79.219, 7.535) ( 0.04, 0.03, 0.25) 177: angle (-49.035, -135.591, 4.959) (-49.028, -135.582, 4.965) ( 0.02, 0.01, 0.11) 177: torsion ( 0.089, 0.165, 2.005) ( 0.089, 0.165, 2.006) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.297, -4.237, 1.078) ( 1.297, -4.237, 1.078) ( 0.01, 0.00, 0.00) 177: electro ( 0.420, -0.522, -0.056) ( 0.420, -0.522, -0.056) ( 0.00, 0.00, 0.00) 177: 12 ( -8.510, 24.281, -8.300) ( -8.498, 24.288, -8.299) ( 0.14, 0.03, 0.01) 177: bond ( 3.190, 1.811, -0.170) ( 3.201, 1.815, -0.170) ( 0.35, 0.20, 0.00) 177: angle (-13.096, 23.042, -0.548) (-13.096, 23.044, -0.548) ( 0.01, 0.01, 0.01) 177: torsion ( -0.096, -0.535, -7.539) ( -0.096, -0.535, -7.538) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.157, 0.114, 0.005) ( -0.157, 0.114, 0.005) ( 0.00, 0.00, 0.00) 177: electro ( 1.650, -0.151, -0.048) ( 1.650, -0.151, -0.048) ( 0.00, 0.00, 0.00) 177: 13 (-29.862, -44.197, 2.041) (-29.853, -44.188, 2.043) ( 0.03, 0.02, 0.08) 177: bond ( 5.580, -5.166, 0.418) ( 5.588, -5.160, 0.418) ( 0.14, 0.13, 0.00) 177: angle (-36.346, -38.897, 5.727) (-36.345, -38.895, 5.727) ( 0.00, 0.01, 0.00) 177: torsion ( -0.092, -0.424, -4.005) ( -0.092, -0.424, -4.003) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.083, 0.130, -0.072) ( 1.083, 0.130, -0.072) ( 0.00, 0.00, 0.00) 177: electro ( -0.087, 0.160, -0.027) ( -0.087, 0.160, -0.027) ( 0.00, 0.00, 0.00) 177: 14 ( 94.864, 200.588, 114.433) ( 94.890, 200.617, 114.459) ( 0.03, 0.01, 0.02) 177: bond ( 41.007, 67.471, 46.997) ( 41.024, 67.492, 47.016) ( 0.04, 0.03, 0.04) 177: angle ( 56.551, 129.171, 64.070) ( 56.559, 129.179, 64.077) ( 0.01, 0.01, 0.01) 177: torsion ( -0.117, -0.306, 0.514) ( -0.117, -0.306, 0.514) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.106, 3.726, 2.744) ( -2.106, 3.726, 2.744) ( 0.00, 0.00, 0.00) 177: electro ( -0.472, 0.526, 0.108) ( -0.472, 0.526, 0.108) ( 0.00, 0.00, 0.00) 177: 15 ( 11.332, -23.890, -12.754) ( 11.343, -23.885, -12.750) ( 0.10, 0.02, 0.03) 177: bond ( -2.993, -1.390, -1.422) ( -2.983, -1.388, -1.420) ( 0.34, 0.16, 0.16) 177: angle ( 15.978, -21.946, -12.114) ( 15.979, -21.944, -12.114) ( 0.01, 0.01, 0.00) 177: torsion ( -0.194, -0.653, 1.044) ( -0.194, -0.652, 1.045) ( 0.00, 0.02, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.155, -0.116, -0.022) ( 0.155, -0.116, -0.022) ( 0.00, 0.00, 0.00) 177: electro ( -1.614, 0.215, -0.241) ( -1.614, 0.215, -0.241) ( 0.00, 0.00, 0.00) 177: 16 ( 26.763, 36.848, 27.200) ( 26.773, 36.856, 27.202) ( 0.04, 0.02, 0.01) 177: bond ( -5.931, 4.794, 1.716) ( -5.922, 4.800, 1.717) ( 0.14, 0.11, 0.04) 177: angle ( 33.396, 31.558, 26.977) ( 33.398, 31.559, 26.977) ( 0.00, 0.00, 0.00) 177: torsion ( 0.258, 0.709, -1.097) ( 0.258, 0.710, -1.095) ( 0.00, 0.03, 0.11) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.068, -0.086, -0.304) ( -1.068, -0.086, -0.304) ( 0.00, 0.00, 0.00) 177: electro ( 0.107, -0.127, -0.093) ( 0.107, -0.127, -0.093) ( 0.00, 0.00, 0.00) 177: 17 ( 39.771, 101.216, 64.066) ( 39.773, 101.229, 64.071) ( 0.01, 0.01, 0.01) 177: bond (-11.976, 98.669, 56.715) (-11.975, 98.681, 56.720) ( 0.01, 0.01, 0.01) 177: angle ( 48.261, 1.230, 8.049) ( 48.263, 1.230, 8.049) ( 0.00, 0.00, 0.00) 177: torsion ( 0.146, 0.573, -0.966) ( 0.146, 0.573, -0.965) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.339, 0.040, 0.283) ( 0.339, 0.040, 0.283) ( 0.00, 0.00, 0.00) 177: electro ( 3.000, 0.705, -0.016) ( 3.000, 0.705, -0.016) ( 0.00, 0.00, 0.00) 177: 18 (-53.140, -113.275, 31.092) (-53.138, -113.259, 31.093) ( 0.00, 0.01, 0.00) 177: bond ( 4.991, -112.248, 19.822) ( 4.991, -112.231, 19.823) ( 0.01, 0.01, 0.01) 177: angle (-55.366, -1.628, 4.725) (-55.364, -1.628, 4.725) ( 0.00, 0.00, 0.00) 177: torsion ( 0.578, 1.299, 7.208) ( 0.578, 1.299, 7.209) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.375, -0.137, 0.175) ( -0.375, -0.137, 0.175) ( 0.00, 0.00, 0.00) 177: electro ( -2.967, -0.562, -0.839) ( -2.967, -0.562, -0.839) ( 0.00, 0.00, 0.00) 177: 19 (-37.239, -77.614, -48.643) (-37.232, -77.608, -48.638) ( 0.02, 0.01, 0.01) 177: bond ( 30.052, -29.778, -24.026) ( 30.058, -29.773, -24.023) ( 0.02, 0.02, 0.02) 177: angle (-68.561, -48.606, -25.545) (-68.559, -48.605, -25.544) ( 0.00, 0.00, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.009, 1.029, 1.006) ( 1.009, 1.029, 1.006) ( 0.00, 0.00, 0.00) 177: electro ( 0.260, -0.259, -0.078) ( 0.260, -0.259, -0.078) ( 0.00, 0.00, 0.00) 177: 20 (-37.541, -23.181, -49.158) (-37.534, -23.177, -49.150) ( 0.02, 0.02, 0.02) 177: bond (-33.425, 15.800, -36.942) (-33.419, 15.801, -36.934) ( 0.02, 0.01, 0.02) 177: angle ( -4.258, -39.416, -13.011) ( -4.257, -39.414, -13.010) ( 0.02, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.023, 0.938, 1.148) ( -0.023, 0.938, 1.148) ( 0.00, 0.00, 0.00) 177: electro ( 0.165, -0.503, -0.353) ( 0.165, -0.503, -0.353) ( 0.00, 0.00, 0.00) 177: 21 (-29.750, -59.500, -4.073) (-29.744, -59.493, -4.066) ( 0.02, 0.01, 0.16) 177: bond (-27.296, -32.763, 28.653) (-27.292, -32.757, 28.657) ( 0.02, 0.02, 0.02) 177: angle ( -2.475, -26.642, -32.810) ( -2.474, -26.640, -32.808) ( 0.05, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.103, 0.375, 0.081) ( 0.103, 0.375, 0.081) ( 0.00, 0.00, 0.00) 177: electro ( -0.081, -0.470, 0.003) ( -0.081, -0.470, 0.003) ( 0.00, 0.00, 0.00) 177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) 177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) 177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) 185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) 185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) 185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) 185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) 185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) 185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) 185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) 185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) 185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) 185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) 185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) 185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) 185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) 185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) 185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) 185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) 185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) 185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) 185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) 185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) 185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) 185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) 185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) 185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) 185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) 185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) 185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) 185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) 185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) 185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) 185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) 185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) 185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) 185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) 185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) 185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) 185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) 185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) 185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) 185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) 185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) 201: # Unit tests for OBMol 201: ok 1 201: ok 2! 201: ok 3! 201: ok 4! 201: ok 5! 201: ok 6! 201: ok 7! 201: ok 8! 201: 1..6 178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) 178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) 178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) 178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) 178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) 178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) 178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) 178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) 178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) 178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) 178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) 178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) 178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) 178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) 178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) 178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) 178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) 178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) 178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) 178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) 178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) 178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) 178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) 178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) 178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) 178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) 178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) 178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) 178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) 178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) 178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) 178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) 178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) 178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) 178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) 178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) 178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) 178: ok 14 # gradients 178: ok 15 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) 178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) 178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) 178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) 178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) 178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) 178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) 178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) 178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) 178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) 178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) 178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) 178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) 178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) 178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) 178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) 178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) 178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) 178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) 178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) 178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) 178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) 178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) 178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) 178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) 178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) 178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) 178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) 178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) 178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) 178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) 178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) 178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) 178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) 178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) 178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) 178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) 178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) 178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) 178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) 178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) 178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) 178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) 178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) 178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) 178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) 178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) 178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) 178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) 178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) 178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) 178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) 178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) 178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) 178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) 178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) 178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) 178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) 178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) 178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) 178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) 178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) 178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) 178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) 178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) 178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) 178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) 178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) 178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) 178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) 178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) 178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) 178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) 178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) 178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) 178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) 178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) 178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) 178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) 178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) 178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) 178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) 178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) 178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) 178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) 178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) 178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) 178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) 178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) 178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) 178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) 178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) 178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) 178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) 178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) 178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) 178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) 178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) 178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) 178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) 178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) 178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) 178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) 178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) 178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) 178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) 178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) 178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 1) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 2) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 3) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 4) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 5) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 6) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 7) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 8) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 9) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 10) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 11) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 12) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 13) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 14) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 15) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 16) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 17) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 18) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 19) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 20) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 21) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 22) 200: # Unit tests for OBMol 200: ok 1 200: ok 2! 200: ok 3! 200: ok 4! 200: ok 5! 200: ok 6! 200: ok 7! 200: ok 8! 200: 1..6 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 1) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 2) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 3) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 4) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 5) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 6) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 7) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 8) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 9) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 10) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 11) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 12) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 13) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 14) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 15) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 16) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 17) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 18) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 19) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 20) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 21) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 22) 202: # Unit tests for OBMol 202: ok 1 202: ok 2! 202: ok 3! 202: ok 4! 202: ok 5! 202: ok 6! 202: ok 7! 202: ok 8! 202: 1..6 189/229 Test #200: test_pdbreadfile_2 ............... Passed 1.10 sec 190/229 Test #201: test_pdbreadfile_3 ............... Passed 1.07 sec 191/229 Test #202: test_pdbreadfile_4 ............... Passed 1.05 sec 192/229 Test #205: test_ringtest_1 .................. Passed 0.76 sec 193/229 Test #206: test_smartstest_1 ................ Passed 0.66 sec test 209 Start 209: test_unitcell_1 209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" 209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 209: Environment variables: 209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 209: Test timeout computed to be: 1500 test 210 Start 210: test_cmlreadfile_1 210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" 210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 210: Environment variables: 210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 210: Test timeout computed to be: 1500 test 211 Start 211: inchiSamples.sdf_Test 211: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" 211: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 211: Environment variables: 211: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 211: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 211: Test timeout computed to be: 1500 test 212 Start 212: inchiSamplesTechMan.sdf_Test 212: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" 212: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 212: Environment variables: 212: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 212: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 212: Test timeout computed to be: 1500 test 213 Start 213: inchiSteffen_PubChem.smi_Test 213: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" 213: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 213: Environment variables: 213: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 213: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 213: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odc_a8b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odm_asv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odn_apv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odw_0e8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oec_aa2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1of1_sct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og1_tad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og5_swf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ogu_st8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohk_cop.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohp_esr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohs_5sd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oik_c26.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oim_noj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oir_hdy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oit_hdt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiu_n76.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiy_n41.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiz_trt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ojr_2ha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okc_cxt.sdf 185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) 185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) 185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) 185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) 185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) 185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) 185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) 185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) 185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) 185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) 185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) 185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) 185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) 185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) 185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) 185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) 185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) 185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) 185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) 185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) 185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) 209: # Testing unit cell transformations ... 209: 1..12 209: ok 1 # a distance 209: ok 2 # b distance 209: ok 3 # c distance 209: ok 4 # alpha angle 209: ok 5 # beta angle 209: ok 6 # gamma angle 209: ok 7 # a distance 209: ok 8 # b distance 209: ok 9 # c distance 209: ok 10 # a angle 209: ok 11 # beta angle 209: ok 12 # gamma angle 209: # Testing unit cell coordinate functions ... 209: 13..24 209: ok 13 # wrapped cartesian x 209: ok 14 # wrapped cartesian y 209: ok 15 # wrapped cartesian z 209: ok 16 # wrapped fractional x 209: ok 17 # wrapped fractional y 209: ok 18 # wrapped fractional z 209: ok 19 # cart2frac x 209: ok 20 # cart2frac y 209: ok 21 # cart2frac z 209: ok 22 # frac2cart x 209: ok 23 # frac2cart y 209: ok 24 # frac2cart z 209: # cell volume 45.64 209: # lattice type 2 209: # cell volume 45.64 209: # lattice type 2 194/229 Test #209: test_unitcell_1 .................. Passed 0.11 sec test 214 Start 214: pytest_babel 214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" 214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 214: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okz_ucn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olm_vtq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olx_tdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1om1_iqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onq_slf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ony_588.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onz_968.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oo6_sn2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oon_bel.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opb_ret.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opm_iyg.sdf 211: ============================== 211: *** Open Babel Warning in InChI code 211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); 214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) 185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) 185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) 185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) 185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) 185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) 185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) 185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) 185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) 185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) 185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) 185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) 185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) 185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) 185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) 185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) 185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) 185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) 185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) 185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) 185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ork_atc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os0_0pq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os5_nh1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osh_fex.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osv_chc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot3_thm.sdf 204: # Unit tests for OBResidue 204: ok 1 204: ok 2 204: ok 3 204: ok 4 # ALA 204: ok 5 # ARG 204: ok 6 # ASN 204: ok 7 # ASP 204: ok 8 # CYS 204: ok 9 # GLU 204: ok 10 # GLN 204: ok 11 # GLY 204: ok 12 # HIS 204: ok 13 # ILE 204: ok 14 # LEU 204: ok 15 # LYS 204: ok 16 # MET 204: ok 17 # PHE 204: ok 18 # PRO 204: ok 19 # SER 204: ok 20 # THR 204: ok 21 # TRP 204: ok 22 # TYR 204: ok 23 # VAL 204: ok 24 # A 204: ok 25 # C 204: ok 26 # G 204: ok 27 # T 204: ok 28 # U 204: ============================== 204: *** Open Babel Warning in ParseSmiles 204: Failed to kekulize aromatic SMILES 204: 204: ok 29 # found ligand, not residue c1ccccc1 204: ok 30 # found ligand, not residue c1cccn[H]1 204: ok 31 # found ligand, not residue CC(=O)CCN 204: ok 32 # ALA VAL 204: ok 33 # CYS LEU 204: 1..33 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot7_iu5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oty_6mp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ou6_168.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oum_tal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ouy_094.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ov6_dbm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ove_358.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ovg_mdr.sdf 213: ============================== 213: *** Open Babel Warning in InChI code 213: #6 :Accepted unusual valence(s): C(3); 213: ============================== 213: *** Open Babel Warning in InChI code 213: #8 :Salt was disconnected; 213: ============================== 213: *** Open Babel Warning in InChI code 213: #30 :Salt was disconnected; 195/229 Test #204: test_residue_1 ................... Passed 1.21 sec test 215 Start 215: pytest_sym 215: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" 215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 215: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owd_497.sdf 208: # Testing SMILES self-matching using SMARTS... 208: ok 1 # SMARTS matched the SMILES molecule 208: ok 2 # SMARTS matched the SMILES molecule 208: ok 3 # SMARTS matched the SMILES molecule 208: ok 4 # SMARTS matched the SMILES molecule 208: ok 5 # SMARTS matched the SMILES molecule 208: ok 6 # SMARTS matched the SMILES molecule 208: ok 7 # SMARTS matched the SMILES molecule 208: ok 8 # SMARTS matched the SMILES molecule 208: ok 9 # SMARTS matched the SMILES molecule 208: ok 10 # SMARTS matched the SMILES molecule 208: ok 11 # SMARTS matched the SMILES molecule 208: ok 12 # SMARTS matched the SMILES molecule 208: ok 13 # SMARTS matched the SMILES molecule 208: ok 14 # SMARTS matched the SMILES molecule 208: ok 15 # SMARTS matched the SMILES molecule 208: ok 16 # SMARTS matched the SMILES molecule 208: ok 17 # SMARTS matched the SMILES molecule 208: ok 18 # SMARTS matched the SMILES molecule 208: ok 19 # SMARTS matched the SMILES molecule 208: ok 20 # SMARTS matched the SMILES molecule 208: ok 21 # SMARTS matched the SMILES molecule 208: ok 22 # SMARTS matched the SMILES molecule 208: ok 23 # SMARTS matched the SMILES molecule 208: ok 24 # SMARTS matched the SMILES molecule 208: ok 25 # SMARTS matched the SMILES molecule 208: ok 26 # SMARTS matched the SMILES molecule 208: ok 27 # SMARTS matched the SMILES molecule 208: ok 28 # SMARTS matched the SMILES molecule 208: ok 29 # SMARTS matched the SMILES molecule 208: ok 30 # SMARTS matched the SMILES molecule 208: ok 31 # SMARTS matched the SMILES molecule 208: ok 32 # SMARTS matched the SMILES molecule 208: ok 33 # SMARTS matched the SMILES molecule 208: ok 34 # SMARTS matched the SMILES molecule 208: ok 35 # SMARTS matched the SMILES molecule 208: ok 36 # SMARTS matched the SMILES molecule 208: ok 37 # SMARTS matched the SMILES molecule 208: ok 38 # SMARTS matched the SMILES molecule 208: ok 39 # SMARTS matched the SMILES molecule 208: ok 40 # SMARTS matched the SMILES molecule 208: ok 41 # SMARTS matched the SMILES molecule 208: ok 42 # SMARTS matched the SMILES molecule 208: ok 43 # SMARTS matched the SMILES molecule 208: ok 44 # SMARTS matched the SMILES molecule 208: ok 45 # SMARTS matched the SMILES molecule 208: ok 46 # SMARTS matched the SMILES molecule 208: ok 47 # SMARTS matched the SMILES molecule 208: ok 48 # SMARTS matched the SMILES molecule 208: ok 49 # SMARTS matched the SMILES molecule 208: ok 50 # SMARTS matched the SMILES molecule 208: ok 51 # SMARTS matched the SMILES molecule 208: ok 52 # SMARTS matched the SMILES molecule 208: ok 53 # SMARTS matched the SMILES molecule 208: ok 54 # SMARTS matched the SMILES molecule 208: ok 55 # SMARTS matched the SMILES molecule 208: ok 56 # SMARTS matched the SMILES molecule 208: ok 57 # SMARTS matched the SMILES molecule 208: ok 58 # SMARTS matched the SMILES molecule 208: ok 59 # SMARTS matched the SMILES molecule 208: ok 60 # SMARTS matched the SMILES molecule 208: ok 61 # SMARTS matched the SMILES molecule 208: ok 62 # SMARTS matched the SMILES molecule 208: ok 63 # SMARTS matched the SMILES molecule 208: ok 64 # SMARTS matched the SMILES molecule 208: ok 65 # SMARTS matched the SMILES molecule 208: ok 66 # SMARTS matched the SMILES molecule 208: ok 67 # SMARTS matched the SMILES molecule 208: ok 68 # SMARTS matched the SMILES molecule 208: ok 69 # SMARTS matched the SMILES molecule 208: ok 70 # SMARTS matched the SMILES molecule 208: ok 71 # SMARTS matched the SMILES molecule 208: ok 72 # SMARTS matched the SMILES molecule 208: ok 73 # SMARTS matched the SMILES molecule 208: ok 74 # SMARTS matched the SMILES molecule 208: ok 75 # SMARTS matched the SMILES molecule 208: ok 76 # SMARTS matched the SMILES molecule 208: ok 77 # SMARTS matched the SMILES molecule 208: ok 78 # SMARTS matched the SMILES molecule 208: ok 79 # SMARTS matched the SMILES molecule 208: ok 80 # SMARTS matched the SMILES molecule 208: ok 81 # SMARTS matched the SMILES molecule 208: ok 82 # SMARTS matched the SMILES molecule 208: ok 83 # SMARTS matched the SMILES molecule 208: ok 84 # SMARTS matched the SMILES molecule 208: ok 85 # SMARTS matched the SMILES molecule 208: ok 86 # SMARTS matched the SMILES molecule 208: ok 87 # SMARTS matched the SMILES molecule 208: ok 88 # SMARTS matched the SMILES molecule 208: ok 89 # SMARTS matched the SMILES molecule 208: ok 90 # SMARTS matched the SMILES molecule 208: ok 91 # SMARTS matched the SMILES molecule 208: ok 92 # SMARTS matched the SMILES molecule 208: ok 93 # SMARTS matched the SMILES molecule 208: ok 94 # SMARTS matched the SMILES molecule 211: ============================== 211: *** Open Babel Warning in InChI code 211: cancel_charges :Charges neutralized 211: ============================== 211: *** Open Babel Warning in InChI code 211: cuneane :Ambiguous stereo: center(s) 211: ============================== 211: *** Open Babel Warning in InChI code 211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owi_426.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owj_155.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owk_303.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxl_ida.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxr_ain.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyf_mhn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyo_3id.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oz0_ms1.sdf 210: # Unit tests for OBMol 210: ok 1 210: ok 2! 210: ok 3! 210: ok 4! 210: ok 5! 210: 1..5 215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ozg_he3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0e_prf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0i_bua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p1r_nmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p44_geq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4f_drg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4r_354.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p57_cr4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p5z_ar3.sdf 185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) 185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) 185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) 185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) 185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) 185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) 185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) 185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) 185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) 185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) 185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) 185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) 185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) 185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) 185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) 185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) 185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) 185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) 185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) 185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6l_dp1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6m_dp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6n_dp9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p7c_t5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p8d_co1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pa9_csn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pax_dhq.sdf 196/229 Test #210: test_cmlreadfile_1 ............... Passed 0.49 sec test 216 Start 216: pytest_smartssym 216: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_smartssym.cmake" 216: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 216: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pck_pez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pcw_h4p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pd9_co4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pge_isf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pgn_nbp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ph0_418.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pha_pfz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phe_piy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phf_pim.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phg_myt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phw_n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pk9_2fa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pkf_epd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl0_bw2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl2_aby.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl6_572.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl9_fpe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmn_984.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmu_9hp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1poj_ae1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppk_ivv.sdf 211: 1..41 211: # molecules converted 211: ok 1 # InChI matched expected 211: ok 2 # InChI matched expected 211: ok 3 # InChI matched expected 211: ok 4 # InChI matched expected 211: ok 5 # InChI matched expected 211: ok 6 # InChI matched expected 211: ok 7 # InChI matched expected 211: ok 8 # InChI matched expected 211: ok 9 # InChI matched expected 211: ok 10 # ignored empty InChI 211: ok 11 # ignored empty InChI 211: ok 12 # ignored empty InChI 211: ok 13 # InChI matched expected 211: ok 14 # InChI matched expected 211: ok 15 # InChI matched expected 211: ok 16 # InChI matched expected 211: ok 17 # InChI matched expected 211: ok 18 # InChI matched expected 211: ok 19 # InChI matched expected 211: ok 20 # InChI matched expected 211: ok 21 # InChI matched expected 211: ok 22 # InChI matched expected 211: ok 23 # InChI matched expected 211: ok 24 # InChI matched expected 211: ok 25 # InChI matched expected 211: ok 26 # InChI matched expected 211: ok 27 # ignored empty InChI 211: ok 28 # ignored empty InChI 211: ok 29 # InChI matched expected 211: ok 30 # InChI matched expected 211: ok 31 # InChI matched expected 211: ok 32 # InChI matched expected 211: ok 33 # InChI matched expected 211: ok 34 # InChI matched expected 211: ok 35 # InChI matched expected 211: ok 36 # InChI matched expected 211: ok 37 # InChI matched expected 211: ok 38 # InChI matched expected 211: ok 39 # InChI matched expected 211: ok 40 # InChI matched expected 211: ok 41 # InChI matched expected 211: 36 molecules compared 211: # 5 # empty molecules skipped 211: 0 failures 213: 1..34 213: # molecules converted 213: ok 1 # InChI matched expected 213: ok 2 # InChI matched expected 213: ok 3 # InChI matched expected 213: ok 4 # InChI matched expected 213: ok 5 # InChI matched expected 213: ok 6 # InChI matched expected 213: ok 7 # InChI matched expected 213: ok 8 # InChI matched expected 213: ok 9 # InChI matched expected 213: ok 10 # InChI matched expected 213: ok 11 # InChI matched expected 213: ok 12 # InChI matched expected 213: ok 13 # InChI matched expected 213: ok 14 # InChI matched expected 213: ok 15 # InChI matched expected 213: ok 16 # InChI matched expected 213: ok 17 # InChI matched expected 213: ok 18 # InChI matched expected 213: ok 19 # InChI matched expected 213: ok 20 # InChI matched expected 213: ok 21 # InChI matched expected 213: ok 22 # InChI matched expected 213: ok 23 # InChI matched expected 213: ok 24 # InChI matched expected 213: ok 25 # InChI matched expected 213: ok 26 # InChI matched expected 213: ok 27 # InChI matched expected 213: ok 28 # InChI matched expected 213: ok 29 # InChI matched expected 213: ok 30 # InChI matched expected 213: ok 31 # InChI matched expected 213: ok 32 # InChI matched expected 213: ok 33 # InChI matched expected 213: ok 34 # InChI matched expected 213: 34 molecules compared 213: # 0 # empty molecules skipped 213: 0 failures 197/229 Test #211: inchiSamples.sdf_Test ............ Passed 0.52 sec test 217 Start 217: pytest_fastsearch 217: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_fastsearch.cmake" 217: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 217: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppl_1z7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppm_0p1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq3_s2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq6_965.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_44b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_bns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pqc_444.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pr6_xya.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pro_a88.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ps6_4tp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ptr_prb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pub_3ph.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvf_dpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvn_mzp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvs_7hp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw1_hel.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw6_frb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw7_rab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwh_plv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwl_bfi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwp_nsc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwu_gm6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py2_frh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py5_py1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pye_pm1.sdf 216: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table04 :Salt was disconnected; 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table09 :Ambiguous stereo: center(s); 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table10 :Ambiguous stereo: center(s) 212: 1..44 212: # molecules converted 212: ok 1 # InChI matched expected 212: ok 2 # InChI matched expected 212: ok 3 # InChI matched expected 212: ok 4 # InChI matched expected 212: ok 5 # InChI matched expected 212: ok 6 # InChI matched expected 212: ok 7 # InChI matched expected 212: ok 8 # InChI matched expected 212: ok 9 # InChI matched expected 212: ok 10 # InChI matched expected 212: ok 11 # InChI matched expected 212: ok 12 # InChI matched expected 212: ok 13 # InChI matched expected 212: ok 14 # InChI matched expected 212: ok 15 # InChI matched expected 212: ok 16 # InChI matched expected 212: ok 17 # InChI matched expected 212: ok 18 # InChI matched expected 212: ok 19 # InChI matched expected 212: ok 20 # InChI matched expected 212: ok 21 # InChI matched expected 212: ok 22 # InChI matched expected 212: ok 23 # InChI matched expected 212: ok 24 # InChI matched expected 212: ok 25 # InChI matched expected 212: ok 26 # ignored empty InChI 212: ok 27 # InChI matched expected 212: ok 28 # InChI matched expected 212: ok 29 # ignored empty InChI 212: ok 30 # InChI matched expected 212: ok 31 # ignored empty InChI 212: ok 32 # InChI matched expected 212: ok 33 # InChI matched expected 212: ok 34 # ignored empty InChI 212: ok 35 # InChI matched expected 212: ok 36 # InChI matched expected 212: ok 37 # InChI matched expected 212: ok 38 # InChI matched expected 212: ok 39 # ignored empty InChI 212: ok 40 # InChI matched expected 212: ok 41 # InChI matched expected 212: ok 42 # ignored empty InChI 212: ok 43 # ignored empty InChI 212: ok 44 # ignored empty InChI 212: 36 molecules compared 212: # 8 # empty molecules skipped 212: 0 failures 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) 178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) 178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) 178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) 178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) 178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) 178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) 178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) 178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) 178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) 178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 16 # gradients 178: ok 17 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) 178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) 178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) 178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) 178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 198/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.67 sec test 218 Start 218: pytest_distgeom 218: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_distgeom.cmake" 218: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 218: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pyn_941.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzi_1dm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_15b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_j15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzk_j12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzo_cbt.sdf 185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) 185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) 185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) 185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) 185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) 185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) 185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) 185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) 185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) 185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) 185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) 185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) 185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) 185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) 185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) 185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) 185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) 185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 18 # gradients 185: ok 19 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) 185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) 185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) 185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) 185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) 185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) 185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) 185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) 185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) 185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) 185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) 185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) 185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) 185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) 185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) 185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) 185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) 185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) 185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) 185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) 185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) 185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) 185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) 185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) 185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) 185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) 185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) 185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) 185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) 185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) 185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) 185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) 185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) 199/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.72 sec test 219 Start 219: pytest_unique 219: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake" 219: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 219: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzp_fta.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0r_akt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0z_aka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q11_tye.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q1m_234.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q20_plo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q22_and.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q2q_wy2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q36_skp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q3w_atu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4g_bfl.sdf 217: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) 185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) 185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) 185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) 185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) 185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) 185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) 185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) 185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) 185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) 185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) 185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) 185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) 185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) 185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) 185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) 185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) 185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) 185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) 185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) 185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) 185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) 185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) 185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) 185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) 185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) 185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) 185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) 185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) 185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) 185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) 185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) 185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4l_679.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4w_dqu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q54_bhi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5d_epb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5h_dud.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5k_tmu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q65_bhb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q66_kmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6j_335.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6k_tco.sdf 219: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 218: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) 185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) 185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) 185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) 185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) 185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) 185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) 185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) 185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) 185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) 185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) 185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) 185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) 185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) 185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) 185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) 185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) 185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) 185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) 185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) 185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) 185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) 185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) 185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6m_p27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6n_p90.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6p_213.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6q_lxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6r_lx1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6s_214.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7a_opb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7g_nho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q91_dpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q92_drm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q9d_oi1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qax_hmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb1_974.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb6_623.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb9_806.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbn_688.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbo_711.sdf 185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) 185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) 185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) 185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) 185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) 185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) 185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) 185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) 185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) 185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) 185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) 185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) 185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) 185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 20 # gradients 185: ok 21 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) 185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) 185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) 185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) 185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbt_146.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbu_846.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qca_fua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcf_pp1.sdf 178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) 178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) 178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) 178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) 178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) 178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) 178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) 178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qco_aae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcw_fns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf0_ti2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf2_ti3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf4_rpd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf5_rpl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qgl_ejt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qh5_gbp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhc_pua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhi_bpg.sdf 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) 177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00) 177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03) 177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02) 177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00) 177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01) 177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02) 177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00) 177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00) 177: ok 16 # gradients 177: ok 17 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05) 177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09) 177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09) 177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qin_gip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qip_gnb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiq_acc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiz_rco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qje_ip1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjf_acs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjq_pfc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qju_w01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjx_w02.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjy_w03.sdf 185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) 185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) 185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) 185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) 185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) 185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) 185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) 185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) 185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) 185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) 185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) 185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) 185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) 185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) 185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) 185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) 185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) 185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) 185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) 185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) 185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) 185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) 185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) 185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) 185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) 185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) 185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) 185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkc_alb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkm_gen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkn_ral.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qll_tda.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qmq_lrb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qon_i40.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpb_pym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpf_858.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpl_587.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qs4_100.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qss_dg3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qtq_qsi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qv6_24b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvn_fri.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvu_prl.sdf 177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 5 (-127.758, 175.179, -201.805) (-127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, 167.839, -204.493) (-105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, 0.417, 0.081) ( -0.030, 0.425, 0.086) ( 0.03, 0.36, 0.04) 177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, 6.864, 2.694) (-22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 6 (-127.758, -175.256, -201.805) (-127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, -167.895, -204.493) (-105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, -0.434, 0.081) ( -0.030, -0.425, 0.086) ( 0.03, 0.38, 0.04) 177: torsion ( 0.072, -0.062, -0.086) ( 0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, -6.865, 2.694) (-22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 7 (-280.461, 79.113, -45.579) (-280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, 65.096, -61.045) (-269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, 0.172, -0.097) ( 0.379, 0.180, -0.092) ( 0.27, 0.15, 0.05) 177: torsion ( 0.076, 0.077, 0.128) ( 0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, 13.768, 15.435) (-11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 8 (-280.461, -79.182, -45.579) (-280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, -65.145, -61.045) (-269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, -0.189, -0.097) ( 0.379, -0.180, -0.092) ( 0.27, 0.16, 0.05) 177: torsion ( 0.076, -0.079, 0.128) ( 0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, -13.769, 15.435) (-11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, -0.092, 0.023) ( 0.425, -0.086, 0.030) ( 0.36, 0.05, 0.02) 177: torsion ( 0.059, 0.081, -0.075) ( 0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, -2.694, 22.265) ( 6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 10 ( 45.542, 280.385, 79.113) ( 45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, 269.764, 65.096) ( 61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, -0.386, 0.172) ( 0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) 177: torsion ( -0.134, -0.078, 0.077) ( -0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, 11.087, 13.768) (-15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw4_3ar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw5_14w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw8_kho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw9_khp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qx1_fmf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxk_429.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxl_fr8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxs_s70.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxw_m1c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxy_m2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxz_m3c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy2_ipz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy4_6pg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy8_rdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qye_cdy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz5_kab.sdf 178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) 178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) 178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) 178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) 178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) 178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) 178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) 178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz6_jas.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzr_cdx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzy_tde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r0e_dfn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1h_bir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1i_ti1.sdf 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) 185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) 185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) 185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) 185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) 185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) 185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) 185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) 185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) 185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) 185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) 185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) 185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) 185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) 185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) 185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) 185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) 185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) 185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1j_oir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1k_p1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1o_sdc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r20_hwg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r31_mev.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r33_lka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r34_lks.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, 0.372, 0.172) ( 0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) 177: torsion ( -0.134, 0.076, 0.077) ( -0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, -11.087, 13.768) (-15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 12 (175.179, -201.805, 127.701) (175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, -204.493, 105.488) (167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, 0.081, 0.023) ( 0.425, 0.086, 0.030) ( 0.36, 0.04, 0.02) 177: torsion ( 0.059, -0.086, -0.075) ( 0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, 2.694, 22.265) ( 6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 13 (201.756, -127.758, -175.256) (201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, -105.528, -167.895) (204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, -0.037, -0.434) ( -0.086, -0.030, -0.425) ( 0.05, 0.03, 0.38) 177: torsion ( 0.081, 0.072, -0.062) ( 0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, -22.266, -6.865) ( -2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 14 (-79.182, 45.542, -280.461) (-79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, 61.024, -269.822) (-65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, 0.087, 0.372) ( -0.180, 0.092, 0.379) ( 0.16, 0.05, 0.27) 177: torsion ( -0.079, -0.134, 0.076) ( -0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, -15.435, -11.087) (-13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 15 (201.756, -127.758, 175.179) (201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, -105.528, 167.839) (204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, -0.037, 0.417) ( -0.086, -0.030, 0.425) ( 0.05, 0.03, 0.36) 177: torsion ( 0.081, 0.072, 0.059) ( 0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 16 (-252.054, 153.584, -0.039) (-252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (-231.402, 164.441, -0.027) (-231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( -0.078, 0.245, -0.010) ( -0.070, 0.248, 0.000) ( 0.06, 0.08, 0.01) 177: torsion ( 0.027, 0.087, -0.001) ( 0.028, 0.091, -0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r35_i58.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3j_dga.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3v_1cp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3y_cp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r4l_xx5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r58_ao5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5g_ao1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5h_ao2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5k_gw5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6g_442.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6n_434.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r78_fmd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r81_ud2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r8e_p4p.sdf 185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) 185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) 185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) 185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) 185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) 185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) 185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) 185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) 185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) 185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) 185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) 185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) 185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) 185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) 185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) 185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) 185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) 185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) 185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) 185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) 185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) 177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) 177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02) 177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28) 177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27) 177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04) 177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02) 177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) 177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05) 177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ra0_fpy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbo_cap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbq_keu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbz_kt5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rc1_kt3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcj_ma4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rco_xdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcv_bv1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd4_l08.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd9_bv2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdp_bv3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_570.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_l79.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1re8_bd2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rej_b1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rek_b8l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rev_tb9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf2_bv4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf4_spq.sdf 177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 24 (-45.579, -280.461, 79.113) (-45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, -269.822, 65.096) (-61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, 0.372, 0.172) ( -0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) 177: torsion ( 0.128, 0.076, 0.077) ( 0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, -11.087, 13.768) ( 15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 25 (-79.182, -45.579, -280.461) (-79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, -61.045, -269.822) (-65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, -0.097, 0.372) ( -0.180, -0.092, 0.379) ( 0.16, 0.05, 0.27) 177: torsion ( -0.079, 0.128, 0.076) ( -0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, 15.435, -11.087) (-13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 26 (-175.256, -201.805, 127.701) (-175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, -204.493, 105.488) (-167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, 0.081, 0.023) ( -0.425, 0.086, 0.030) ( 0.38, 0.04, 0.02) 177: torsion ( -0.062, -0.086, -0.075) ( -0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, 2.694, 22.265) ( -6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 27 (201.756, 127.701, 175.179) (201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, 105.488, 167.839) (204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, 0.023, 0.417) ( -0.086, 0.030, 0.425) ( 0.05, 0.02, 0.36) 177: torsion ( 0.081, -0.075, 0.059) ( 0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, 22.265, 6.864) ( -2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 28 (-252.054, -153.609, -0.039) (-252.014, -153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (-231.402, -164.452, -0.027) (-231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( -0.078, -0.251, -0.010) ( -0.070, -0.248, 0.000) ( 0.06, 0.09, 0.01) 177: torsion ( 0.027, -0.095, -0.001) ( 0.028, -0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.602, 11.189, -0.001) (-20.601, 11.189, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 29 ( 79.113, -45.579, -280.461) ( 79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, -61.045, -269.822) ( 65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, -0.097, 0.372) ( 0.180, -0.092, 0.379) ( 0.15, 0.05, 0.27) 177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf9_dbr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rfn_pbz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rg1_ots.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rgb_eld.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhj_pzn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhm_na4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhq_0zz.sdf 185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) 185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) 185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) 185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) 185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) 185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) 185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) 185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) 185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) 185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) 185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) 185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) 185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) 185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) 185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) 185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) 185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) 185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) 185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) 185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) 185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rjk_vdz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkg_vd1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkh_vd2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rm0_d6p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rne_c60.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ro9_8br.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ros_deo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpg_cpa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpw_did.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rqd_gc7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttg.sdf 178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) 178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) 178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) 178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) 178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) 178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) 178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) 178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) 178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) 178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) 178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rry_204.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs2_209.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs4_45p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs8_dp2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs9_d7p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsd_psb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsi_977.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( 0.062, 0.245, -0.010) ( 0.070, 0.248, 0.000) ( 0.05, 0.08, 0.01) 177: torsion ( -0.029, 0.087, -0.001) ( -0.028, 0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.601, -11.189, -0.001) ( 20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 31 (153.584, -0.039, -252.054) (153.597, -0.000, -252.014) ( 0.01, 0.15, 0.02) 177: bond (164.441, -0.027, -231.402) (164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) 177: angle ( 0.245, -0.010, -0.078) ( 0.248, 0.000, -0.070) ( 0.08, 0.01, 0.06) 177: torsion ( 0.087, -0.001, 0.027) ( 0.091, -0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.189, -0.001, -20.602) (-11.189, -0.000, -20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 32 (-45.579, 280.385, 79.113) (-45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, 269.764, 65.096) (-61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, -0.386, 0.172) ( -0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) 177: torsion ( 0.128, -0.078, 0.077) ( 0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, 11.087, 13.768) ( 15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 33 (-79.182, -45.579, 280.385) (-79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, -61.045, 269.764) (-65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, -0.097, -0.386) ( -0.180, -0.092, -0.379) ( 0.16, 0.05, 0.28) 177: torsion ( -0.079, 0.128, -0.078) ( -0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, 15.435, 11.087) (-13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 34 (251.973, -153.609, -0.039) (252.014, -153.597, -0.000) ( 0.02, 0.01, 0.15) 177: bond (231.339, -164.452, -0.027) (231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( 0.062, -0.251, -0.010) ( 0.070, -0.248, 0.000) ( 0.05, 0.09, 0.01) 177: torsion ( -0.029, -0.095, -0.001) ( -0.028, -0.091, -0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.601, 11.189, -0.001) ( 20.601, 11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 35 (-201.805, 127.701, -175.256) (-201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, 105.488, -167.895) (-204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, 0.023, -0.434) ( 0.086, 0.030, -0.425) ( 0.04, 0.02, 0.38) 177: torsion ( -0.086, -0.075, -0.062) ( -0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) 185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) 185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) 185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) 185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) 185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) 185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) 185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) 185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) 185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) 185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) 185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) 185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) 185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) 185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) 185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) 185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) 185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) 185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) 185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt1_mkc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt2_tnk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt5_uc2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt6_uc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt7_uc4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rti_hef.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rv1_imz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rw8_580.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rwq_5ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rxo_rub.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry0_pg2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry8_rut.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rzy_5as.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0m_bap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0z_eb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s13_2fh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s14_nov.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s17_gnr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s19_mc9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1j_iqz.sdf 177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) 177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, 22.265, 6.864) ( 2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 37 (-153.609, -0.039, 251.973) (-153.597, -0.000, 252.014) ( 0.01, 0.15, 0.02) 177: bond (-164.452, -0.027, 231.339) (-164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) 177: angle ( -0.251, -0.010, 0.062) ( -0.248, 0.000, 0.070) ( 0.09, 0.01, 0.05) 177: torsion ( -0.095, -0.001, -0.029) ( -0.091, -0.000, -0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, 20.601) ( 11.189, -0.000, 20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 38 (-201.805, -127.758, -175.256) (-201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, -105.528, -167.895) (-204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, -0.037, -0.434) ( 0.086, -0.030, -0.425) ( 0.04, 0.03, 0.38) 177: torsion ( -0.086, 0.072, -0.062) ( -0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, -22.266, -6.865) ( 2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 39 (-201.805, -127.758, 175.179) (-201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, -105.528, 167.839) (-204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, -0.037, 0.417) ( 0.086, -0.030, 0.425) ( 0.04, 0.03, 0.36) 177: torsion ( -0.086, 0.072, 0.059) ( -0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, -22.266, 6.864) ( 2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 40 ( 79.113, -45.579, 280.385) ( 79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, -61.045, 269.764) ( 65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, -0.097, -0.386) ( 0.180, -0.092, -0.379) ( 0.15, 0.05, 0.28) 177: torsion ( 0.077, 0.128, -0.078) ( 0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, 15.435, 11.087) ( 13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 41 (-175.256, -201.805, -127.758) (-175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, -204.493, -105.528) (-167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, 0.081, -0.037) ( -0.425, 0.086, -0.030) ( 0.38, 0.04, 0.03) 177: torsion ( -0.062, -0.086, 0.072) ( -0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, 2.694, -22.266) ( -6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 42 (-280.461, 79.113, 45.542) (-280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) 177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1s_wac.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s22_ula.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s2c_flf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s38_maq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s39_aqo.sdf 185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) 185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) 185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) 185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) 185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) 185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) 185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) 185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) 185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) 185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) 185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) 185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) 185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) 185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) 185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) 185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) 185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) 185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) 185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) 185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) 185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) 185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) 185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3v_tqd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3w_tqt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s5z_son.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s64_778.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6h_4bz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6p_iet.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6q_tpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s83_4ha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s8c_bla.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9d_afb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9e_adb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9f_ddy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9g_abz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9i_5ea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9j_bbm.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 43 (175.179, -201.805, -127.758) (175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, -204.493, -105.528) (167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, 0.081, -0.037) ( 0.425, 0.086, -0.030) ( 0.36, 0.04, 0.03) 177: torsion ( 0.059, -0.086, 0.072) ( 0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, 2.694, -22.266) ( 6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 44 ( 45.542, 280.385, -79.182) ( 45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, 269.764, -65.145) ( 61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, -0.386, -0.189) ( 0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) 177: torsion ( -0.134, -0.078, -0.079) ( -0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, 11.087, -13.769) (-15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 45 (-45.579, 280.385, -79.182) (-45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, 269.764, -65.145) (-61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, -0.386, -0.189) ( -0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) 177: torsion ( 0.128, -0.078, -0.079) ( 0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, 11.087, -13.769) ( 15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 46 ( 45.542, -280.461, -79.182) ( 45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, -269.822, -65.145) ( 61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, 0.372, -0.189) ( 0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) 177: torsion ( -0.134, 0.076, -0.079) ( -0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, -11.087, -13.769) (-15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 47 (-127.758, -175.256, 201.756) (-127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, -167.895, 204.461) (-105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, -0.434, -0.092) ( -0.030, -0.425, -0.086) ( 0.03, 0.38, 0.05) 177: torsion ( 0.072, -0.062, 0.081) ( 0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, -6.865, -2.694) (-22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 48 (-153.609, -0.039, -252.054) (-153.597, 0.000, -252.014) ( 0.01, 0.15, 0.02) 177: bond (-164.452, -0.027, -231.402) (-164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) 177: angle ( -0.251, -0.010, -0.078) ( -0.248, 0.000, -0.070) ( 0.09, 0.01, 0.06) 177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) 185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) 185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) 185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) 185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) 185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) 185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) 185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) 185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) 185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) 185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) 185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) 185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) 185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) 185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) 185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) 185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) 185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) 185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) 178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) 178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) 178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) 178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) 178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) 178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) 178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) 178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) 178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) 178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9p_des.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sa5_bmv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc7_m38.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc8_2in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1scq_cnh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sd3_sym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ses_ahx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1seu_sa3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sff_ik2.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, 0.087, -0.386) ( 0.180, 0.092, -0.379) ( 0.15, 0.05, 0.28) 177: torsion ( 0.077, -0.134, -0.078) ( 0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, -15.435, 11.087) ( 13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 50 (-175.256, 201.756, -127.758) (-175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, 204.461, -105.528) (-167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, -0.092, -0.037) ( -0.425, -0.086, -0.030) ( 0.38, 0.05, 0.03) 177: torsion ( -0.062, 0.081, 0.072) ( -0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, -2.694, -22.266) ( -6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 51 (-45.579, -280.461, -79.182) (-45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, -269.822, -65.145) (-61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, 0.372, -0.189) ( -0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) 177: torsion ( 0.128, 0.076, -0.079) ( 0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, -11.087, -13.769) ( 15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 52 (127.701, -175.256, 201.756) (127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, -167.895, 204.461) (105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, -0.434, -0.092) ( 0.030, -0.425, -0.086) ( 0.02, 0.38, 0.05) 177: torsion ( -0.075, -0.062, 0.081) ( -0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, -6.865, -2.694) ( 22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 53 (280.385, 79.113, 45.542) (280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, 65.096, 61.024) (269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, 0.172, 0.087) ( -0.379, 0.180, 0.092) ( 0.28, 0.15, 0.05) 177: torsion ( -0.078, 0.077, -0.134) ( -0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, 13.768, -15.435) ( 11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 54 ( -0.039, 251.973, 153.584) ( 0.000, 252.014, 153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, 231.339, 164.441) ( 0.000, 231.370, 164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, 0.062, 0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08) 177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 20.601, -11.189) ( -0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1siv_psi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sj0_e4d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skj_ur2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skx_rfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sl3_170.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1so3_tx4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1soo_h5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sp4_ep2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqa_ui1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqo_ui2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqt_ui3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sre_hab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srf_mtb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srg_mhb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sri_dmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srj_nab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sto_omp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1suq_185.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv5_65b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv9_dif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sve_i01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svg_i04.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svh_i08.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sxg_171.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1syh_cpw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sze_173.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) 185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) 185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) 185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) 185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) 185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) 185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) 185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) 185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) 185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) 185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) 185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) 185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) 185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) 185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) 185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) 185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) 185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) 185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) 185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szm_bi4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szo_cax.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1r_imb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1s_cbq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t24_oxq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t25_gag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t26_gbd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t32_ohh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t41_id5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4e_diz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4p_2bh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4r_ahi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4t_dir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5f_dhh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5p_1fh.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t64_tsn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t8i_ehd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t93_flv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9b_1cs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9c_1sm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9w_nfn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta2_176.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta6_177.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tcw_im1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tez_hdf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfj_dka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfz_869.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tg5_645.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgv_5ud.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgy_r1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tha_t33.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thc_fl9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thl_0db.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thz_326.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tip_f6p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_lpe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_pfs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjp_hpf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tka_n3t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkb_n1t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkc_m6t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkd_d3t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkt_h12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkx_gwb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkz_h16.sdf 177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) 177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05) 177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03) 177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05) 177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05) 177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08) 177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: ok 18 # gradients 177: ok 19 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29) 185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) 185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) 185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) 185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) 185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) 185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) 185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) 185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) 185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) 185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) 185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) 185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) 185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) 185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) 185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) 185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) 185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) 185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) 185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) 185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl1_h18.sdf 177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06) 177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02) 177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00) 177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00) 177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04) 177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02) 177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01) 177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00) 177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00) 177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23) 177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01) 177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10) 177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00) 177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00) 177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19) 177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01) 177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00) 177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01) 177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00) 177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01) 177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01) 177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00) 177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00) 177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00) 177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42) 177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02) 177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12) 177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00) 177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00) 177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22) 177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05) 177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00) 177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00) 177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00) 177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04) 177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01) 177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00) 177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00) 177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00) 177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06) 177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03) 177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23) 177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00) 177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00) 177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11) 177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11) 177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00) 177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00) 177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00) 177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09) 177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05) 177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01) 177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00) 177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00) 177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60) 177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64) 177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47) 177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00) 177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00) 177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87) 177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03) 177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57) 177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) 177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl3_h20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl8_ai3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_f89.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf 178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) 178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) 178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) 178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) 178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) 178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) 178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) 178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) 178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) 178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) 178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) 178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) 177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) 177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) 177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00) 177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00) 177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03) 177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01) 177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00) 177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00) 177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00) 177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15) 177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00) 177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00) 177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00) 177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19) 177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21) 177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00) 177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00) 177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12) 177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14) 177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00) 177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00) 177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14) 177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15) 177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00) 177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00) 177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07) 177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1to9_hmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tou_b1v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tow_crz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqs_sso.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqu_gha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqv_sse.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqw_blt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsl_a15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tve_178.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvo_frz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tw3_ert.sdf 185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) 185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) 185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) 185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) 185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) 185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) 185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) 185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) 185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) 185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) 185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) 185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) 185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) 185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) 185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) 185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) 185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) 185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) 185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1twn_ver.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1txi_tx5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tzc_pa5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0h_onm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0y_pa7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u19_htg.sdf 217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:1: SyntaxWarning: invalid escape sequence '\P' 217: """Test OpenBabel executables from Python 217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:30: SyntaxWarning: invalid escape sequence '\C' 217: smiles = """C12(C(N(C(=O)C)c3c2cccc3)=O)Nc2c(ccc(c2N1)OCCCC)OCCCC 217: . 217: ---------------------------------------------------------------------- 217: Ran 1 test in 1.697s 217: 217: OK 217: 200/229 Test #217: pytest_fastsearch ................ Passed 2.51 sec test 220 Start 220: pytest_kekule 220: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_kekule.cmake" 220: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 220: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1d_181.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1e_182.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1f_183.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1g_bbb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1x_hha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u21_p2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_gox.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_lag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u33_lm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3q_272.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3r_338.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3s_797.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3t_ccb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3w_fxy.sdf 177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00) 177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08) 177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10) 177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00) 177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00) 177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07) 177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09) 177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00) 177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00) 177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04) 177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04) 177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00) 177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00) 177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16) 177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16) 177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00) 177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00) 177: ok 20 # gradients 177: ok 21 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11) 177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21) 177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08) 177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00) 177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) 177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) 177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) 185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) 185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) 185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) 185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) 185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) 185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) 185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) 185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) 185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) 185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) 185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) 185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) 185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) 185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) 185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) 185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) 185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) 185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) 185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) 185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4g_hpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4m_h3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4o_ndd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u5c_bik.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u65_cp0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u68_npr.sdf 220: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6q_745.sdf 185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) 185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) 185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) 185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) 185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) 185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) 185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 22 # gradients 185: ok 23 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) 185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) 185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) 185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) 185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) 185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) 185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) 185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) 185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) 185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) 185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) 185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) 185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) 185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) 185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) 185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) 185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) 185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) 178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) 178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) 178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) 178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) 178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) 178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) 178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) 178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) 178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) 178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) 178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6s_dcc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u71_mxa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u88_gty.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9e_397.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9o_cns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9q_186.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ubw_gpp.sdf 177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) 177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.943, 1.510, -15.520) (-17.943, 1.511, -15.520) ( 0.00, 0.00, 0.00) 177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00) 177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07) 177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09) 177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02) 177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.262, 7.953, -11.544) ( -9.262, 7.953, -11.543) ( 0.00, 0.01, 0.00) 177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00) 177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06) 177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11) 177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02) 177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00) 177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00) 177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07) 177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13) 177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01) 177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00) 177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00) 177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21) 177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02) 177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03) 177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00) 177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00) 177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33) 177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63) 177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15) 177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00) 177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00) 177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05) 177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06) 177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) 177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) 185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) 185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) 185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) 185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) 185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) 185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) 185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) 185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) 185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) 185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) 185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) 185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) 185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) 185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) 185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) 185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) 185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) 185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) 185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) 185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) 185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) 185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) 185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) 185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) 185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) 185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) 185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) 185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) 185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) 185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) 185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) 185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1udu_cia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_oxn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_unl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf5_cdt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf8_ing.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uh0_mgc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhe_nsn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhh_czp.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) 185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) 185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) 185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) 185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) 185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) 185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) 185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) 185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) 185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) 185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) 185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) 185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) 185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) 185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) 185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) 185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) 185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) 185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) 185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) 185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) 185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) 185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) 185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) 185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) 185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) 185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) 185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) 185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) 185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) 185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhj_czb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhk_czn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhl_mei.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uip_pur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk0_frm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk1_frq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uki_537.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umc_4mv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umg_2fp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uml_fr4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ump_sqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unb_pn1.sdf 185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) 185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) 185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) 185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) 185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) 185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) 185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) 185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) 185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) 185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) 185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) 185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) 185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) 185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) 185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) 185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) 185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) 185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) 185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) 185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) 185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) 185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) 185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) 185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) 185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) 185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) 185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) 185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) 185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ung_alh.sdf 185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) 185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) 185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) 185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) 185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) 185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) 185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) 185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) 185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) 185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) 185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) 185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) 185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) 185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) 185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) 185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) 185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) 185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) 185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) 185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) 185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) 185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) 185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) 185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) 185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) 185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) 185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) 185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) 185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) 185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) 185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) 185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) 185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) 185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) 185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) 185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) 185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) 185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) 185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) 185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) 185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) 185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) 185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) 185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) 185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) 185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) 185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) 185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) 185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) 185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) 185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) 185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) 185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) 185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) 185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) 185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) 185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) 185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) 185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) 185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) 185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) 185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) 185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) 185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) 185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) 185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) 185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) 185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) 185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 24 # gradients 185: ok 25 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) 185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) 185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) 185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) 185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) 185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) 185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) 185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) 185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) 185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) 185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) 185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) 185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) 185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) 185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) 185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) 185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) 185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) 185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) 185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) 185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) 185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) 185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) 185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) 185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) 185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) 185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) 185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) 185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) 185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) 185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) 185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) 185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) 185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) 185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) 185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) 185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) 185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) 185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) 185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) 185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) 185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) 185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) 185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) 185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) 185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) 185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) 185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) 185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) 185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) 185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) 185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) 185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) 185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) 185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) 185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) 185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) 185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) 185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) 185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) 185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) 185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) 185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) 185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) 185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) 185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) 185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) 185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) 185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) 185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) 185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) 185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) 185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) 185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) 185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) 185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) 185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) 185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) 185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) 185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) 185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) 178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) 178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) 178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) 178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) 178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) 178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) 178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) 178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unh_ixm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uob_pnn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uom_pti.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uou_cmu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1upj_u01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uqs_gmm.sdf 177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) 177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) 177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) 177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06) 177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04) 177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00) 177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00) 177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09) 177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18) 177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03) 177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00) 177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00) 177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75) 177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13) 177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04) 177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00) 177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00) 177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11) 177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08) 177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01) 177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00) 177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00) 177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09) 177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07) 177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08) 177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00) 177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00) 177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39) 177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05) 177: angle ( 75.670, -103.322, 38.094) ( 75.679, -103.314, 38.101) ( 0.01, 0.01, 0.02) 177: torsion ( 1.249, -0.162, 1.416) ( 1.249, -0.161, 1.417) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01) 177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00) 177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99) 185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) 185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) 185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) 185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) 185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) 185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) 185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) 185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) 185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) 185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) 185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) 185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) 185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) 185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) 185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) 185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) 185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) 185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) 185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) 185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) 185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) 185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) 185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) 185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) 185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) 185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) 185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) 185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) 185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) 185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) 185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) 185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) 185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) 185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) 185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) 185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) 185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) 185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) 185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) 185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) 185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) 185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) 185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) 185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) 185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) 185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) 185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) 185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) 185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) 185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) 185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) 185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) 185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) 185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) 185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) 185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) 185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) 185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) 185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) 185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) 185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) 185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) 185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) 185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) 185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) 185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) 185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) 185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) 185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) 185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) 185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) 185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) 185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) 185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) 185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) 185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) 185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) 185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) 185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) 185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) 185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) 185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 26 # gradients 185: ok 27 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) 185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) 185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) 185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) 185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) 185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) 185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) 185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) 185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) 185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) 185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) 185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) 185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) 185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) 185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) 185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) 185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) 185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) 185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) 185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) 185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) 185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) 185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) 185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) 185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) 185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) 185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) 185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) 185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) 185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) 185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) 185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) 185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) 185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) 185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) 185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) 185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) 185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) 185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) 185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) 185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) 185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) 185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) 185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) 185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) 185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) 185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) 185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) 185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) 185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) 185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) 185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) 185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) 185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) 185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) 185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) 185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) 185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) 185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) 185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) 185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) 185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) 185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) 185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) 185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) 185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) 185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) 185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) 185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) 185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) 185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) 185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) 185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) 185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) 185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) 185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) 185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) 185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) 185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) 185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) 185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) 185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) 185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) 185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) 185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) 185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) 185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) 185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) 185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) 185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) 185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) 185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) 185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) 185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) 185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) 185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) 185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) 185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) 185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) 185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) 185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) 185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) 185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) 185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) 185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) 185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) 185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) 185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) 185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) 185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) 185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) 185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) 185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) 185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) 185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) 185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) 185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) 185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) 185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) 185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) 185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) 185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) 185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) 185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) 185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) 185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) 185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) 185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) 185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) 185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) 185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) 185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) 185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) 185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) 185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) 185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) 185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) 185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) 185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1urw_i1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1usn_in9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ut6_a8n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utt_cp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utz_pf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu7_bi2.sdf 185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) 185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) 185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) 185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) 185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) 185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) 185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) 185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) 185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) 185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) 185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) 185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) 185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) 185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) 185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) 185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) 185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) 185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) 185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) 185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) 185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) 185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) 185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) 185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) 185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) 185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) 185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) 185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) 185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) 185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 28 # gradients 185: ok 29 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) 185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) 185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) 185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) 185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) 185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) 185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) 185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) 185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) 185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) 185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) 185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) 185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) 185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) 185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) 185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) 185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) 185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) 185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) 185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) 185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) 185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) 185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) 185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) 185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) 185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) 185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) 185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) 185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) 185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) 185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) 185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) 185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) 185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) 185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) 185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) 185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) 185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) 185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) 185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) 185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) 185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) 185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) 185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) 185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) 185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) 185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) 185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) 185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) 185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) 185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) 185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) 185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) 185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) 185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) 185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) 185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) 185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) 185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) 185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) 185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) 185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) 185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) 185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) 185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) 185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) 185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) 185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) 185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) 185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) 185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) 185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) 185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) 185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) 185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) 185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) 185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) 185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) 185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) 185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) 185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) 185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) 185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) 185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) 185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) 185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) 185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) 185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) 185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) 185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) 185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) 185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) 185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) 185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) 185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) 185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) 185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) 185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) 185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) 185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) 185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) 185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) 185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) 185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) 185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) 185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) 185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) 185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) 185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) 185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) 185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) 185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) 185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) 185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) 185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) 185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) 185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) 185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) 185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) 185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) 185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) 185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) 185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) 185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) 185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) 185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) 185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) 185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) 185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) 185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 30 # gradients 185: ok 31 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) 185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) 185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) 185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) 185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) 185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) 185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) 185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) 185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) 185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) 185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) 185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) 185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) 185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) 185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) 185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) 185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu9_bi3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uum_afi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uuo_brf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv5_brw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv6_cce.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvt_i48.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvu_dch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uw6_nct.sdf 185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) 185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) 185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) 185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) 185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) 185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) 185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) 185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) 185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) 185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) 185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) 185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) 185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) 185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) 185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) 185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) 185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) 185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) 185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) 185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) 185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) 185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) 185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) 185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) 185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) 185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) 185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) 185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) 185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) 185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) 185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) 185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) 185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) 185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) 185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) 185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) 185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) 185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) 185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) 185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) 185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) 185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) 185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) 185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) 185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) 185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) 185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) 185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) 185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) 185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) 185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) 185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) 185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) 185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) 185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwf_deg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwt_gtl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyc_pu7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyd_pu8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uye_pu9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyf_pu1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyh_pu0.sdf 185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) 185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) 185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) 185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) 185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) 185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) 185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) 185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) 185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) 185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) 185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) 185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) 185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) 185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) 185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) 185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) 185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) 185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) 185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) 185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) 185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) 185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) 185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) 185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyi_puz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyk_pux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uym_pu3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyr_d1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uys_h1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uz1_ifl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uzw_cdh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v08_ntz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v0o_inr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1a_kdg.sdf 178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) 178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) 178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) 178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) 178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) 178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 18 # gradients 178: ok 19 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) 178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) 178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) 178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) 178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) 178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) 178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) 178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) 178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) 178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) 185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) 185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) 185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) 185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) 185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) 185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) 185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) 185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) 185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) 185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) 185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) 185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) 185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) 185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) 185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) 185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) 185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) 185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) 185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1j_fa3.sdf 177: bond ( 3.025, -78.820, 25.958) ( 3.043, -78.802, 25.977) ( 0.59, 0.02, 0.07) 177: angle (-49.068, 110.969, -36.714) (-49.060, 110.978, -36.707) ( 0.02, 0.01, 0.02) 177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.677, -13.640, 11.362) ( 7.677, -13.639, 11.362) ( 0.00, 0.00, 0.00) 177: electro ( -0.032, 0.235, -0.211) ( -0.032, 0.235, -0.211) ( 0.00, 0.00, 0.00) 177: 16 ( 31.729, -35.552, 15.159) ( 31.757, -35.525, 15.186) ( 0.09, 0.07, 0.17) 177: bond ( -1.351, 47.387, -25.784) ( -1.333, 47.405, -25.766) ( 1.36, 0.04, 0.07) 177: angle ( 33.555, -81.751, 34.045) ( 33.564, -81.742, 34.052) ( 0.03, 0.01, 0.02) 177: torsion ( 1.197, -0.589, 7.374) ( 1.197, -0.589, 7.374) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.709, -0.821, -0.520) ( -1.709, -0.821, -0.520) ( 0.01, 0.01, 0.00) 177: electro ( 0.038, 0.221, 0.046) ( 0.038, 0.221, 0.046) ( 0.00, 0.00, 0.00) 177: 17 ( 6.118, -32.326, -49.852) ( 6.145, -32.298, -49.826) ( 0.43, 0.09, 0.05) 177: bond (-11.675, -75.819, 2.896) (-11.658, -75.800, 2.913) ( 0.14, 0.02, 0.61) 177: angle ( 12.832, 40.812, -50.366) ( 12.841, 40.821, -50.358) ( 0.07, 0.02, 0.02) 177: torsion ( 1.947, 1.741, -2.677) ( 1.947, 1.741, -2.677) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.215, 1.061, 0.274) ( 3.216, 1.061, 0.274) ( 0.00, 0.00, 0.00) 177: electro ( -0.201, -0.121, 0.021) ( -0.201, -0.121, 0.021) ( 0.00, 0.00, 0.00) 177: 18 (-33.161, 52.536, 15.536) (-33.134, 52.563, 15.562) ( 0.08, 0.05, 0.17) 177: bond ( 0.939, 25.907, 0.494) ( 0.957, 25.925, 0.513) ( 1.75, 0.07, 0.92) 177: angle (-36.770, 12.993, 13.369) (-36.762, 13.000, 13.376) ( 0.02, 0.06, 0.06) 177: torsion ( 2.724, 0.710, 3.961) ( 2.724, 0.711, 3.961) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.234, 13.366, -2.363) ( -0.233, 13.367, -2.363) ( 0.01, 0.00, 0.00) 177: electro ( 0.180, -0.440, 0.075) ( 0.180, -0.440, 0.075) ( 0.00, 0.00, 0.00) 177: 19 ( 37.987, 7.123, 15.649) ( 38.014, 7.150, 15.676) ( 0.07, 0.38, 0.17) 177: bond ( -0.323, 9.038, 1.714) ( -0.305, 9.056, 1.733) ( 0.60, 0.21, 1.08) 177: angle ( 26.612, -1.957, 20.358) ( 26.620, -1.949, 20.366) ( 0.03, 0.41, 0.04) 177: torsion ( 1.649, -0.902, -3.804) ( 1.649, -0.902, -3.804) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 10.597, 0.994, -2.622) ( 10.597, 0.994, -2.622) ( 0.00, 0.02, 0.00) 177: electro ( -0.547, -0.050, 0.004) ( -0.547, -0.050, 0.004) ( 0.00, 0.00, 0.00) 177: 20 (-10.381, 15.215, -40.486) (-10.354, 15.243, -40.459) ( 0.26, 0.18, 0.07) 177: bond ( 10.285, -8.664, 4.027) ( 10.303, -8.645, 4.045) ( 0.18, 0.21, 0.45) 177: angle ( 0.393, 19.206, -30.998) ( 0.400, 19.214, -30.989) ( 0.30, 0.04, 0.03) 177: torsion ( -3.530, -0.913, 0.087) ( -3.530, -0.913, 0.087) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.801, 5.682, -13.790) (-17.800, 5.683, -13.790) ( 0.00, 0.01, 0.00) 177: electro ( 0.272, -0.096, 0.188) ( 0.272, -0.096, 0.188) ( 0.00, 0.00, 0.00) 177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) 177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) 177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) 219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:1: SyntaxWarning: invalid escape sequence '\P' 219: """Test OpenBabel executables from Python 219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:26: SyntaxWarning: invalid escape sequence '\F' 219: self.smiles = """C methane 219: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stdin = io.open(p2cwrite, 'wb', bufsize) 219: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stdout = io.open(c2pread, 'rb', bufsize) 219: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stderr = io.open(errread, 'rb', bufsize) 219: . 219: ---------------------------------------------------------------------- 219: Ran 1 test in 2.855s 219: 219: OK 219: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1k_3fp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2h_gun.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2o_anh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v39_m7g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3q_2di.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3x_d76.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v40_o16.sdf 178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) 178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) 178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) 178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) 178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) 178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) 178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) 178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) 178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) 178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) 178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) 178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) 178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) 178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) 178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) 178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) 178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) 178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) 178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) 178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) 178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) 178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) 178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) 178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) 178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) 178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) 178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) 178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) 178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) 178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) 178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) 185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) 185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) 185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) 185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) 185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) 185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) 185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) 185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 32 # gradients 185: ok 33 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) 185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) 185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) 185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) 185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) 185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) 185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) 185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) 185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) 185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) 185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) 185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) 185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) 185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) 185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) 185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) 185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) 185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) 185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) 185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) 201/229 Test #219: pytest_unique .................... Passed 3.42 sec test 221 Start 221: pytest_pdbformat 221: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_pdbformat.cmake" 221: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 221: Test timeout computed to be: 1500 185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) 185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) 185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) 185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) 185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) 185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) 185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) 185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) 185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) 185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) 185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) 185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) 185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) 185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) 185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) 185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) 185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) 185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) 185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) 185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) 185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) 185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) 185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) 185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) 185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) 185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) 185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) 185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) 185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) 185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) 185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) 185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) 185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) 185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) 185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) 185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) 185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) 185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) 185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) 185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) 185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) 185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) 185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) 185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) 185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) 185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) 185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) 185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) 185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) 185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) 185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) 185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) 185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) 185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) 185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) 185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) 185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) 185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) 185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) 185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) 185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) 185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) 185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) 185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) 185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) 185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) 185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) 185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) 185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) 185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) 185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) 185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) 185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) 185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) 185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) 185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) 185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) 185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) 185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) 185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) 185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) 185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) 185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) 185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) 178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) 178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) 178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) 178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) 178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) 178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) 178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) 178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) 178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) 178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) 178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) 178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) 178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) 178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) 178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) 178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) 178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) 178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) 178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) 178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) 178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) 178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) 178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) 178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v41_azg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v45_3dg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v48_ha1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v4s_mrk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5y_4hc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5z_2hc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v79_fr7.sdf 177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) 177: electro ( 0.125, -0.041, 0.005) ( 0.125, -0.041, 0.005) ( 0.00, 0.00, 0.00) 177: 22 (-16.148, 23.784, 55.343) (-16.122, 23.811, 55.371) ( 0.17, 0.11, 0.05) 177: bond ( 5.914, -13.650, -25.328) ( 5.932, -13.632, -25.309) ( 0.31, 0.13, 0.07) 177: angle (-16.459, 16.679, 60.398) (-16.451, 16.687, 60.406) ( 0.05, 0.05, 0.01) 177: torsion ( 0.827, -1.949, 1.055) ( 0.827, -1.949, 1.055) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.533, 22.878, 19.525) ( -6.533, 22.879, 19.525) ( 0.01, 0.00, 0.00) 177: electro ( 0.103, -0.174, -0.307) ( 0.103, -0.174, -0.307) ( 0.00, 0.00, 0.00) 177: 23 ( 1.239, 24.267, -60.315) ( 1.266, 24.294, -60.288) ( 2.16, 0.11, 0.04) 177: bond (-32.251, -19.993, 7.102) (-32.234, -19.975, 7.120) ( 0.06, 0.09, 0.26) 177: angle ( 42.431, 23.788, -56.689) ( 42.440, 23.797, -56.680) ( 0.02, 0.04, 0.01) 177: torsion ( -0.297, 6.929, -1.857) ( -0.297, 6.929, -1.856) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.931, 13.671, -9.129) ( -8.931, 13.672, -9.129) ( 0.00, 0.00, 0.00) 177: electro ( 0.288, -0.129, 0.257) ( 0.288, -0.129, 0.257) ( 0.00, 0.00, 0.00) 177: 24 (-42.391, 41.088, 4.587) (-42.363, 41.115, 4.614) ( 0.07, 0.07, 0.57) 177: bond ( 38.562, -24.577, -11.848) ( 38.580, -24.559, -11.830) ( 0.05, 0.08, 0.15) 177: angle (-65.211, 51.416, 37.818) (-65.202, 51.425, 37.826) ( 0.01, 0.02, 0.02) 177: torsion ( -4.487, 2.988, 1.987) ( -4.486, 2.988, 1.988) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.129, 11.373, -23.582) (-11.129, 11.373, -23.581) ( 0.01, 0.00, 0.00) 177: electro ( -0.126, -0.112, 0.211) ( -0.126, -0.112, 0.211) ( 0.00, 0.00, 0.00) 177: 25 (-28.101, -61.144, -25.772) (-28.073, -61.115, -25.745) ( 0.10, 0.05, 0.10) 177: bond (-98.484, -40.750, 51.097) (-98.467, -40.731, 51.115) ( 0.02, 0.05, 0.04) 177: angle ( 73.204, -34.175, -58.194) ( 73.213, -34.166, -58.186) ( 0.01, 0.03, 0.01) 177: torsion ( 2.203, -2.710, -10.758) ( 2.203, -2.710, -10.758) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.869, 16.592, -7.909) ( -4.869, 16.592, -7.909) ( 0.01, 0.00, 0.00) 177: electro ( -0.154, -0.101, -0.008) ( -0.154, -0.101, -0.008) ( 0.00, 0.00, 0.00) 177: 26 ( 35.161, -13.615, -7.818) ( 35.190, -13.587, -7.791) ( 0.08, 0.21, 0.34) 177: bond (103.369, 5.170, -50.791) (103.386, 5.189, -50.773) ( 0.02, 0.35, 0.04) 177: angle (-63.196, -26.589, 42.786) (-63.185, -26.580, 42.794) ( 0.02, 0.03, 0.02) 177: torsion ( -1.603, -0.711, 1.139) ( -1.603, -0.710, 1.140) ( 0.01, 0.03, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.485, 8.521, -0.920) ( -3.485, 8.521, -0.920) ( 0.01, 0.00, 0.00) 177: electro ( 0.076, -0.007, -0.032) ( 0.076, -0.007, -0.032) ( 0.00, 0.00, 0.00) 177: 27 (-14.837, 26.774, 43.062) (-14.810, 26.801, 43.089) ( 0.18, 0.10, 0.06) 177: bond ( 4.117, -17.524, -19.432) ( 4.135, -17.505, -19.413) ( 0.44, 0.11, 0.10) 177: angle (-13.628, 41.763, 43.917) (-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02) 177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) 221: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) 178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) 178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) 178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) 178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) 178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) 178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) 178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) 178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) 178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) 178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) 178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) 178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) 178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 20 # gradients 178: ok 21 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) 185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) 185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) 185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) 185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) 185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) 185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) 185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) 185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) 185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) 185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) 185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 34 # gradients 185: ok 35 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) 185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) 185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) 185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) 185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) 185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) 185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) 185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) 185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) 185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) 185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) 185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) 208: ok 95 # SMARTS matched the SMILES molecule 208: ok 96 # SMARTS matched the SMILES molecule 208: ok 97 # SMARTS matched the SMILES molecule 208: ok 98 # SMARTS matched the SMILES molecule 208: ok 99 # SMARTS matched the SMILES molecule 208: ok 100 # SMARTS matched the SMILES molecule 208: ok 101 # SMARTS matched the SMILES molecule 208: ok 102 # SMARTS matched the SMILES molecule 208: ok 103 # SMARTS matched the SMILES molecule 208: ok 104 # SMARTS matched the SMILES molecule 208: ok 105 # SMARTS matched the SMILES molecule 208: ok 106 # SMARTS matched the SMILES molecule 208: ok 107 # SMARTS matched the SMILES molecule 208: ok 108 # SMARTS matched the SMILES molecule 208: ok 109 # SMARTS matched the SMILES molecule 208: ok 110 # SMARTS matched the SMILES molecule 208: ok 111 # SMARTS matched the SMILES molecule 208: ok 112 # SMARTS matched the SMILES molecule 208: ok 113 # SMARTS matched the SMILES molecule 208: ok 114 # SMARTS matched the SMILES molecule 208: ok 115 # SMARTS matched the SMILES molecule 208: ok 116 # SMARTS matched the SMILES molecule 208: ok 117 # SMARTS matched the SMILES molecule 208: ok 118 # SMARTS matched the SMILES molecule 208: ok 119 # SMARTS matched the SMILES molecule 208: ok 120 # SMARTS matched the SMILES molecule 208: ok 121 # SMARTS matched the SMILES molecule 208: ok 122 # SMARTS matched the SMILES molecule 208: ok 123 # SMARTS matched the SMILES molecule 208: ok 124 # SMARTS matched the SMILES molecule 208: ok 125 # SMARTS matched the SMILES molecule 208: ok 126 # SMARTS matched the SMILES molecule 208: ok 127 # SMARTS matched the SMILES molecule 208: ok 128 # SMARTS matched the SMILES molecule 208: ok 129 # SMARTS matched the SMILES molecule 208: ok 130 # SMARTS matched the SMILES molecule 208: ok 131 # SMARTS matched the SMILES molecule 208: ok 132 # SMARTS matched the SMILES molecule 208: ok 133 # SMARTS matched the SMILES molecule 208: ok 134 # SMARTS matched the SMILES molecule 208: ok 135 # SMARTS matched the SMILES molecule 208: ok 136 # SMARTS matched the SMILES molecule 208: ok 137 # SMARTS matched the SMILES molecule 208: ok 138 # SMARTS matched the SMILES molecule 208: ok 139 # SMARTS matched the SMILES molecule 208: ok 140 # SMARTS matched the SMILES molecule 208: ok 141 # SMARTS matched the SMILES molecule 208: ok 142 # SMARTS matched the SMILES molecule 208: ok 143 # SMARTS matched the SMILES molecule 208: ok 144 # SMARTS matched the SMILES molecule 208: ok 145 # SMARTS matched the SMILES molecule 208: ok 146 # SMARTS matched the SMILES molecule 208: ok 147 # SMARTS matched the SMILES molecule 208: ok 148 # SMARTS matched the SMILES molecule 208: ok 149 # SMARTS matched the SMILES molecule 208: ok 150 # SMARTS matched the SMILES molecule 208: ok 151 # SMARTS matched the SMILES molecule 208: ok 152 # SMARTS matched the SMILES molecule 208: ok 153 # SMARTS matched the SMILES molecule 208: ok 154 # SMARTS matched the SMILES molecule 208: ok 155 # SMARTS matched the SMILES molecule 208: ok 156 # SMARTS matched the SMILES molecule 208: ok 157 # SMARTS matched the SMILES molecule 208: ok 158 # SMARTS matched the SMILES molecule 208: ok 159 # SMARTS matched the SMILES molecule 208: ok 160 # SMARTS matched the SMILES molecule 208: ok 161 # SMARTS matched the SMILES molecule 208: ok 162 # SMARTS matched the SMILES molecule 208: ok 163 # SMARTS matched the SMILES molecule 208: ok 164 # SMARTS matched the SMILES molecule 208: ok 165 # SMARTS matched the SMILES molecule 208: ok 166 # SMARTS matched the SMILES molecule 208: ok 167 # SMARTS matched the SMILES molecule 208: ok 168 # SMARTS matched the SMILES molecule 208: ok 169 # SMARTS matched the SMILES molecule 208: ok 170 # SMARTS matched the SMILES molecule 208: ok 171 # SMARTS matched the SMILES molecule 208: ok 172 # SMARTS matched the SMILES molecule 208: ok 173 # SMARTS matched the SMILES molecule 208: ok 174 # SMARTS matched the SMILES molecule 208: ok 175 # SMARTS matched the SMILES molecule 208: ok 176 # SMARTS matched the SMILES molecule 208: ok 177 # SMARTS matched the SMILES molecule 208: ok 178 # SMARTS matched the SMILES molecule 208: ok 179 # SMARTS matched the SMILES molecule 208: ok 180 # SMARTS matched the SMILES molecule 208: ok 181 # SMARTS matched the SMILES molecule 208: ok 182 # SMARTS matched the SMILES molecule 208: ok 183 # SMARTS matched the SMILES molecule 208: ok 184 # SMARTS matched the SMILES molecule 208: ok 185 # SMARTS matched the SMILES molecule 208: ok 186 # SMARTS matched the SMILES molecule 208: ok 187 # SMARTS matched the SMILES molecule 208: ok 188 # SMARTS matched the SMILES molecule 208: ok 189 # SMARTS matched the SMILES molecule 208: ok 190 # SMARTS matched the SMILES molecule 208: ok 191 # SMARTS matched the SMILES molecule 208: ok 192 # SMARTS matched the SMILES molecule 208: ok 193 # SMARTS matched the SMILES molecule 208: ok 194 # SMARTS matched the SMILES molecule 208: ok 195 # SMARTS matched the SMILES molecule 208: ok 196 # SMARTS matched the SMILES molecule 208: ok 197 # SMARTS matched the SMILES molecule 208: ok 198 # SMARTS matched the SMILES molecule 208: ok 199 # SMARTS matched the SMILES molecule 208: ok 200 # SMARTS matched the SMILES molecule 208: ok 201 # SMARTS matched the SMILES molecule 208: ok 202 # SMARTS matched the SMILES molecule 208: ok 203 # SMARTS matched the SMILES molecule 208: ok 204 # SMARTS matched the SMILES molecule 208: ok 205 # SMARTS matched the SMILES molecule 208: ok 206 # SMARTS matched the SMILES molecule 208: ok 207 # SMARTS matched the SMILES molecule 208: ok 208 # SMARTS matched the SMILES molecule 208: ok 209 # SMARTS matched the SMILES molecule 208: ok 210 # SMARTS matched the SMILES molecule 208: ok 211 # SMARTS matched the SMILES molecule 208: ok 212 # SMARTS matched the SMILES molecule 208: ok 213 # SMARTS matched the SMILES molecule 208: ok 214 # SMARTS matched the SMILES molecule 208: ok 215 # SMARTS matched the SMILES molecule 208: ok 216 # SMARTS matched the SMILES molecule 208: ok 217 # SMARTS matched the SMILES molecule 208: ok 218 # SMARTS matched the SMILES molecule 208: ok 219 # SMARTS matched the SMILES molecule 208: ok 220 # SMARTS matched the SMILES molecule 208: ok 221 # SMARTS matched the SMILES molecule 208: ok 222 # SMARTS matched the SMILES molecule 208: ok 223 # SMARTS matched the SMILES molecule 208: ok 224 # SMARTS matched the SMILES molecule 208: ok 225 # SMARTS matched the SMILES molecule 208: ok 226 # SMARTS matched the SMILES molecule 208: ok 227 # SMARTS matched the SMILES molecule 208: ok 228 # SMARTS matched the SMILES molecule 208: ok 229 # SMARTS matched the SMILES molecule 208: ok 230 # SMARTS matched the SMILES molecule 208: ok 231 # SMARTS matched the SMILES molecule 208: ok 232 # SMARTS matched the SMILES molecule 208: ok 233 # SMARTS matched the SMILES molecule 208: ok 234 # SMARTS matched the SMILES molecule 208: ok 235 # SMARTS matched the SMILES molecule 208: ok 236 # SMARTS matched the SMILES molecule 208: ok 237 # SMARTS matched the SMILES molecule 208: ok 238 # SMARTS matched the SMILES molecule 208: ok 239 # SMARTS matched the SMILES molecule 208: ok 240 # SMARTS matched the SMILES molecule 208: ok 241 # SMARTS matched the SMILES molecule 208: ok 242 # SMARTS matched the SMILES molecule 208: ok 243 # SMARTS matched the SMILES molecule 208: ok 244 # SMARTS matched the SMILES molecule 208: ok 245 # SMARTS matched the SMILES molecule 208: ok 246 # SMARTS matched the SMILES molecule 208: ok 247 # SMARTS matched the SMILES molecule 208: ok 248 # SMARTS matched the SMILES molecule 208: ok 249 # SMARTS matched the SMILES molecule 208: ok 250 # SMARTS matched the SMILES molecule 208: ok 251 # SMARTS matched the SMILES molecule 208: ok 252 # SMARTS matched the SMILES molecule 208: ok 253 # SMARTS matched the SMILES molecule 208: ok 254 # SMARTS matched the SMILES molecule 208: ok 255 # SMARTS matched the SMILES molecule 208: ok 256 # SMARTS matched the SMILES molecule 208: ok 257 # SMARTS matched the SMILES molecule 208: ok 258 # SMARTS matched the SMILES molecule 208: ok 259 # SMARTS matched the SMILES molecule 208: ok 260 # SMARTS matched the SMILES molecule 208: ok 261 # SMARTS matched the SMILES molecule 208: ok 262 # SMARTS matched the SMILES molecule 208: ok 263 # SMARTS matched the SMILES molecule 208: ok 264 # SMARTS matched the SMILES molecule 208: ok 265 # SMARTS matched the SMILES molecule 208: ok 266 # SMARTS matched the SMILES molecule 208: ok 267 # SMARTS matched the SMILES molecule 208: ok 268 # SMARTS matched the SMILES molecule 208: ok 269 # SMARTS matched the SMILES molecule 208: ok 270 # SMARTS matched the SMILES molecule 208: ok 271 # SMARTS matched the SMILES molecule 208: ok 272 # SMARTS matched the SMILES molecule 208: ok 273 # SMARTS matched the SMILES molecule 208: ok 274 # SMARTS matched the SMILES molecule 208: ok 275 # SMARTS matched the SMILES molecule 208: ok 276 # SMARTS matched the SMILES molecule 208: ok 277 # SMARTS matched the SMILES molecule 208: ok 278 # SMARTS matched the SMILES molecule 208: ok 279 # SMARTS matched the SMILES molecule 208: ok 280 # SMARTS matched the SMILES molecule 208: ok 281 # SMARTS matched the SMILES molecule 208: ok 282 # SMARTS matched the SMILES molecule 208: ok 283 # SMARTS matched the SMILES molecule 208: ok 284 # SMARTS matched the SMILES molecule 208: ok 285 # SMARTS matched the SMILES molecule 208: ok 286 # SMARTS matched the SMILES molecule 208: ok 287 # SMARTS matched the SMILES molecule 208: ok 288 # SMARTS matched the SMILES molecule 208: ok 289 # SMARTS matched the SMILES molecule 208: ok 290 # SMARTS matched the SMILES molecule 208: ok 291 # SMARTS matched the SMILES molecule 208: ok 292 # SMARTS matched the SMILES molecule 208: ok 293 # SMARTS matched the SMILES molecule 208: ok 294 # SMARTS matched the SMILES molecule 208: ok 295 # SMARTS matched the SMILES molecule 208: ok 296 # SMARTS matched the SMILES molecule 208: ok 297 # SMARTS matched the SMILES molecule 208: ok 298 # SMARTS matched the SMILES molecule 208: ok 299 # SMARTS matched the SMILES molecule 208: ok 300 # SMARTS matched the SMILES molecule 208: ok 301 # SMARTS matched the SMILES molecule 208: ok 302 # SMARTS matched the SMILES molecule 208: ok 303 # SMARTS matched the SMILES molecule 208: ok 304 # SMARTS matched the SMILES molecule 208: ok 305 # SMARTS matched the SMILES molecule 208: ok 306 # SMARTS matched the SMILES molecule 208: ok 307 # SMARTS matched the SMILES molecule 208: ok 308 # SMARTS matched the SMILES molecule 208: ok 309 # SMARTS matched the SMILES molecule 208: ok 310 # SMARTS matched the SMILES molecule 208: ok 311 # SMARTS matched the SMILES molecule 208: ok 312 # SMARTS matched the SMILES molecule 208: ok 313 # SMARTS matched the SMILES molecule 208: ok 314 # SMARTS matched the SMILES molecule 208: ok 315 # SMARTS matched the SMILES molecule 208: ok 316 # SMARTS matched the SMILES molecule 208: ok 317 # SMARTS matched the SMILES molecule 208: ok 318 # SMARTS matched the SMILES molecule 208: ok 319 # SMARTS matched the SMILES molecule 208: ok 320 # SMARTS matched the SMILES molecule 208: ok 321 # SMARTS matched the SMILES molecule 208: ok 322 # SMARTS matched the SMILES molecule 208: ok 323 # SMARTS matched the SMILES molecule 208: ok 324 # SMARTS matched the SMILES molecule 208: ok 325 # SMARTS matched the SMILES molecule 208: ok 326 # SMARTS matched the SMILES molecule 208: ok 327 # SMARTS matched the SMILES molecule 208: ok 328 # SMARTS matched the SMILES molecule 208: ok 329 # SMARTS matched the SMILES molecule 208: ok 330 # SMARTS matched the SMILES molecule 208: ok 331 # SMARTS matched the SMILES molecule 208: ok 332 # SMARTS matched the SMILES molecule 208: ok 333 # SMARTS matched the SMILES molecule 208: ok 334 # SMARTS matched the SMILES molecule 208: ok 335 # SMARTS matched the SMILES molecule 208: ok 336 # SMARTS matched the SMILES molecule 208: ok 337 # SMARTS matched the SMILES molecule 208: ok 338 # SMARTS matched the SMILES molecule 208: ok 339 # SMARTS matched the SMILES molecule 208: ok 340 # SMARTS matched the SMILES molecule 208: ok 341 # SMARTS matched the SMILES molecule 208: ok 342 # SMARTS matched the SMILES molecule 208: ok 343 # SMARTS matched the SMILES molecule 208: ok 344 # SMARTS matched the SMILES molecule 208: ok 345 # SMARTS matched the SMILES molecule 208: ok 346 # SMARTS matched the SMILES molecule 208: ok 347 # SMARTS matched the SMILES molecule 208: ok 348 # SMARTS matched the SMILES molecule 208: ok 349 # SMARTS matched the SMILES molecule 208: ok 350 # SMARTS matched the SMILES molecule 208: ok 351 # SMARTS matched the SMILES molecule 208: ok 352 # SMARTS matched the SMILES molecule 208: ok 353 # SMARTS matched the SMILES molecule 208: ok 354 # SMARTS matched the SMILES molecule 208: ok 355 # SMARTS matched the SMILES molecule 208: ok 356 # SMARTS matched the SMILES molecule 208: ok 357 # SMARTS matched the SMILES molecule 208: ok 358 # SMARTS matched the SMILES molecule 208: ok 359 # SMARTS matched the SMILES molecule 208: ok 360 # SMARTS matched the SMILES molecule 208: ok 361 # SMARTS matched the SMILES molecule 208: ok 362 # SMARTS matched the SMILES molecule 208: ok 363 # SMARTS matched the SMILES molecule 208: ok 364 # SMARTS matched the SMILES molecule 208: ok 365 # SMARTS matched the SMILES molecule 208: ok 366 # SMARTS matched the SMILES molecule 208: ok 367 # SMARTS matched the SMILES molecule 208: ok 368 # SMARTS matched the SMILES molecule 208: ok 369 # SMARTS matched the SMILES molecule 208: ok 370 # SMARTS matched the SMILES molecule 208: ok 371 # SMARTS matched the SMILES molecule 208: ok 372 # SMARTS matched the SMILES molecule 208: ok 373 # SMARTS matched the SMILES molecule 185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) 185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) 185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) 185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) 185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) 185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) 185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) 185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) 185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) 185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) 185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) 185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) 185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) 185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) 185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) 185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) 185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) 185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) 185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) 185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) 185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) 185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) 185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) 185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) 185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) 185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) 185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) 185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) 185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) 185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) 185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) 185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 208: ok 374 # SMARTS matched the SMILES molecule 208: ok 375 # SMARTS matched the SMILES molecule 208: ok 376 # SMARTS matched the SMILES molecule 208: ok 377 # SMARTS matched the SMILES molecule 208: ok 378 # SMARTS matched the SMILES molecule 208: ok 379 # SMARTS matched the SMILES molecule 208: ok 380 # SMARTS matched the SMILES molecule 208: ok 381 # SMARTS matched the SMILES molecule 208: ok 382 # SMARTS matched the SMILES molecule 208: ok 383 # SMARTS matched the SMILES molecule 208: ok 384 # SMARTS matched the SMILES molecule 208: ok 385 # SMARTS matched the SMILES molecule 208: ok 386 # SMARTS matched the SMILES molecule 208: ok 387 # SMARTS matched the SMILES molecule 208: ok 388 # SMARTS matched the SMILES molecule 208: ok 389 # SMARTS matched the SMILES molecule 208: ok 390 # SMARTS matched the SMILES molecule 208: ok 391 # SMARTS matched the SMILES molecule 208: ok 392 # SMARTS matched the SMILES molecule 208: ok 393 # SMARTS matched the SMILES molecule 208: ok 394 # SMARTS matched the SMILES molecule 208: ok 395 # SMARTS matched the SMILES molecule 208: ok 396 # SMARTS matched the SMILES molecule 208: ok 397 # SMARTS matched the SMILES molecule 208: ok 398 # SMARTS matched the SMILES molecule 208: ok 399 # SMARTS matched the SMILES molecule 208: ok 400 # SMARTS matched the SMILES molecule 208: ok 401 # SMARTS matched the SMILES molecule 208: ok 402 # SMARTS matched the SMILES molecule 208: ok 403 # SMARTS matched the SMILES molecule 208: ok 404 # SMARTS matched the SMILES molecule 208: ok 405 # SMARTS matched the SMILES molecule 208: ok 406 # SMARTS matched the SMILES molecule 208: ok 407 # SMARTS matched the SMILES molecule 208: ok 408 # SMARTS matched the SMILES molecule 208: ok 409 # SMARTS matched the SMILES molecule 208: ok 410 # SMARTS matched the SMILES molecule 208: ok 411 # SMARTS matched the SMILES molecule 208: ok 412 # SMARTS matched the SMILES molecule 208: ok 413 # SMARTS matched the SMILES molecule 208: ok 414 # SMARTS matched the SMILES molecule 208: ok 415 # SMARTS matched the SMILES molecule 208: ok 416 # SMARTS matched the SMILES molecule 208: ok 417 # SMARTS matched the SMILES molecule 208: ok 418 # SMARTS matched the SMILES molecule 208: ok 419 # SMARTS matched the SMILES molecule 208: ok 420 # SMARTS matched the SMILES molecule 208: ok 421 # SMARTS matched the SMILES molecule 208: ok 422 # SMARTS matched the SMILES molecule 208: ok 423 # SMARTS matched the SMILES molecule 208: ok 424 # SMARTS matched the SMILES molecule 208: ok 425 # SMARTS matched the SMILES molecule 208: ok 426 # SMARTS matched the SMILES molecule 208: ok 427 # SMARTS matched the SMILES molecule 208: ok 428 # SMARTS matched the SMILES molecule 208: ok 429 # SMARTS matched the SMILES molecule 208: ok 430 # SMARTS matched the SMILES molecule 208: ok 431 # SMARTS matched the SMILES molecule 208: ok 432 # SMARTS matched the SMILES molecule 208: ok 433 # SMARTS matched the SMILES molecule 208: ok 434 # SMARTS matched the SMILES molecule 208: ok 435 # SMARTS matched the SMILES molecule 208: ok 436 # SMARTS matched the SMILES molecule 208: ok 437 # SMARTS matched the SMILES molecule 208: ok 438 # SMARTS matched the SMILES molecule 208: ok 439 # SMARTS matched the SMILES molecule 208: ok 440 # SMARTS matched the SMILES molecule 208: ok 441 # SMARTS matched the SMILES molecule 208: ok 442 # SMARTS matched the SMILES molecule 208: ok 443 # SMARTS matched the SMILES molecule 208: ok 444 # SMARTS matched the SMILES molecule 208: ok 445 # SMARTS matched the SMILES molecule 208: ok 446 # SMARTS matched the SMILES molecule 208: ok 447 # SMARTS matched the SMILES molecule 208: ok 448 # SMARTS matched the SMILES molecule 208: ok 449 # SMARTS matched the SMILES molecule 208: ok 450 # SMARTS matched the SMILES molecule 208: ok 451 # SMARTS matched the SMILES molecule 208: ok 452 # SMARTS matched the SMILES molecule 208: ok 453 # SMARTS matched the SMILES molecule 208: ok 454 # SMARTS matched the SMILES molecule 208: ok 455 # SMARTS matched the SMILES molecule 208: ok 456 # SMARTS matched the SMILES molecule 208: ok 457 # SMARTS matched the SMILES molecule 208: ok 458 # SMARTS matched the SMILES molecule 208: ok 459 # SMARTS matched the SMILES molecule 208: ok 460 # SMARTS matched the SMILES molecule 208: ok 461 # SMARTS matched the SMILES molecule 208: ok 462 # SMARTS matched the SMILES molecule 208: ok 463 # SMARTS matched the SMILES molecule 208: ok 464 # SMARTS matched the SMILES molecule 208: ok 465 # SMARTS matched the SMILES molecule 208: ok 466 # SMARTS matched the SMILES molecule 208: ok 467 # SMARTS matched the SMILES molecule 208: ok 468 # SMARTS matched the SMILES molecule 208: ok 469 # SMARTS matched the SMILES molecule 208: ok 470 # SMARTS matched the SMILES molecule 208: ok 471 # SMARTS matched the SMILES molecule 208: ok 472 # SMARTS matched the SMILES molecule 208: ok 473 # SMARTS matched the SMILES molecule 208: ok 474 # SMARTS matched the SMILES molecule 208: ok 475 # SMARTS matched the SMILES molecule 208: ok 476 # SMARTS matched the SMILES molecule 208: ok 477 # SMARTS matched the SMILES molecule 208: ok 478 # SMARTS matched the SMILES molecule 208: ok 479 # SMARTS matched the SMILES molecule 208: ok 480 # SMARTS matched the SMILES molecule 208: ok 481 # SMARTS matched the SMILES molecule 208: ok 482 # SMARTS matched the SMILES molecule 208: ok 483 # SMARTS matched the SMILES molecule 208: ok 484 # SMARTS matched the SMILES molecule 208: ok 485 # SMARTS matched the SMILES molecule 208: ok 486 # SMARTS matched the SMILES molecule 208: ok 487 # SMARTS matched the SMILES molecule 208: ok 488 # SMARTS matched the SMILES molecule 208: ok 489 # SMARTS matched the SMILES molecule 208: ok 490 # SMARTS matched the SMILES molecule 208: ok 491 # SMARTS matched the SMILES molecule 208: ok 492 # SMARTS matched the SMILES molecule 208: ok 493 # SMARTS matched the SMILES molecule 208: ok 494 # SMARTS matched the SMILES molecule 208: ok 495 # SMARTS matched the SMILES molecule 208: ok 496 # SMARTS matched the SMILES molecule 208: ok 497 # SMARTS matched the SMILES molecule 208: ok 498 # SMARTS matched the SMILES molecule 208: ok 499 # SMARTS matched the SMILES molecule 208: ok 500 # SMARTS matched the SMILES molecule 208: ok 501 # SMARTS matched the SMILES molecule 208: ok 502 # SMARTS matched the SMILES molecule 208: ok 503 # SMARTS matched the SMILES molecule 208: ok 504 # SMARTS matched the SMILES molecule 208: ok 505 # SMARTS matched the SMILES molecule 208: ok 506 # SMARTS matched the SMILES molecule 208: ok 507 # SMARTS matched the SMILES molecule 208: ok 508 # SMARTS matched the SMILES molecule 208: ok 509 # SMARTS matched the SMILES molecule 208: ok 510 # SMARTS matched the SMILES molecule 208: ok 511 # SMARTS matched the SMILES molecule 208: ok 512 # SMARTS matched the SMILES molecule 208: ok 513 # SMARTS matched the SMILES molecule 208: ok 514 # SMARTS matched the SMILES molecule 208: ok 515 # SMARTS matched the SMILES molecule 208: ok 516 # SMARTS matched the SMILES molecule 208: ok 517 # SMARTS matched the SMILES molecule 208: ok 518 # SMARTS matched the SMILES molecule 208: ok 519 # SMARTS matched the SMILES molecule 208: ok 520 # SMARTS matched the SMILES molecule 208: ok 521 # SMARTS matched the SMILES molecule 208: ok 522 # SMARTS matched the SMILES molecule 208: ok 523 # SMARTS matched the SMILES molecule 208: ok 524 # SMARTS matched the SMILES molecule 208: ok 525 # SMARTS matched the SMILES molecule 208: ok 526 # SMARTS matched the SMILES molecule 208: ok 527 # SMARTS matched the SMILES molecule 208: ok 528 # SMARTS matched the SMILES molecule 208: ok 529 # SMARTS matched the SMILES molecule 208: ok 530 # SMARTS matched the SMILES molecule 208: ok 531 # SMARTS matched the SMILES molecule 208: ok 532 # SMARTS matched the SMILES molecule 208: ok 533 # SMARTS matched the SMILES molecule 208: ok 534 # SMARTS matched the SMILES molecule 208: ok 535 # SMARTS matched the SMILES molecule 208: ok 536 # SMARTS matched the SMILES molecule 208: ok 537 # SMARTS matched the SMILES molecule 208: ok 538 # SMARTS matched the SMILES molecule 208: ok 539 # SMARTS matched the SMILES molecule 208: ok 540 # SMARTS matched the SMILES molecule 208: ok 541 # SMARTS matched the SMILES molecule 208: ok 542 # SMARTS matched the SMILES molecule 208: ok 543 # SMARTS matched the SMILES molecule 208: ok 544 # SMARTS matched the SMILES molecule 208: ok 545 # SMARTS matched the SMILES molecule 208: ok 546 # SMARTS matched the SMILES molecule 208: ok 547 # SMARTS matched the SMILES molecule 208: ok 548 # SMARTS matched the SMILES molecule 208: ok 549 # SMARTS matched the SMILES molecule 208: ok 550 # SMARTS matched the SMILES molecule 208: ok 551 # SMARTS matched the SMILES molecule 208: ok 552 # SMARTS matched the SMILES molecule 208: ok 553 # SMARTS matched the SMILES molecule 208: ok 554 # SMARTS matched the SMILES molecule 208: ok 555 # SMARTS matched the SMILES molecule 208: ok 556 # SMARTS matched the SMILES molecule 208: ok 557 # SMARTS matched the SMILES molecule 208: ok 558 # SMARTS matched the SMILES molecule 208: ok 559 # SMARTS matched the SMILES molecule 208: ok 560 # SMARTS matched the SMILES molecule 208: ok 561 # SMARTS matched the SMILES molecule 208: ok 562 # SMARTS matched the SMILES molecule 208: ok 563 # SMARTS matched the SMILES molecule 208: ok 564 # SMARTS matched the SMILES molecule 208: ok 565 # SMARTS matched the SMILES molecule 208: ok 566 # SMARTS matched the SMILES molecule 208: ok 567 # SMARTS matched the SMILES molecule 208: ok 568 # SMARTS matched the SMILES molecule 208: ok 569 # SMARTS matched the SMILES molecule 208: ok 570 # SMARTS matched the SMILES molecule 208: ok 571 # SMARTS matched the SMILES molecule 208: ok 572 # SMARTS matched the SMILES molecule 208: ok 573 # SMARTS matched the SMILES molecule 208: ok 574 # SMARTS matched the SMILES molecule 208: ok 575 # SMARTS matched the SMILES molecule 208: ok 576 # SMARTS matched the SMILES molecule 208: ok 577 # SMARTS matched the SMILES molecule 208: ok 578 # SMARTS matched the SMILES molecule 208: ok 579 # SMARTS matched the SMILES molecule 208: ok 580 # SMARTS matched the SMILES molecule 208: ok 581 # SMARTS matched the SMILES molecule 208: ok 582 # SMARTS matched the SMILES molecule 208: ok 583 # SMARTS matched the SMILES molecule 208: ok 584 # SMARTS matched the SMILES molecule 208: ok 585 # SMARTS matched the SMILES molecule 208: ok 586 # SMARTS matched the SMILES molecule 208: ok 587 # SMARTS matched the SMILES molecule 208: ok 588 # SMARTS matched the SMILES molecule 208: ok 589 # SMARTS matched the SMILES molecule 208: ok 590 # SMARTS matched the SMILES molecule 208: ok 591 # SMARTS matched the SMILES molecule 208: ok 592 # SMARTS matched the SMILES molecule 208: ok 593 # SMARTS matched the SMILES molecule 208: ok 594 # SMARTS matched the SMILES molecule 208: ok 595 # SMARTS matched the SMILES molecule 208: ok 596 # SMARTS matched the SMILES molecule 208: ok 597 # SMARTS matched the SMILES molecule 208: ok 598 # SMARTS matched the SMILES molecule 208: ok 599 # SMARTS matched the SMILES molecule 208: ok 600 # SMARTS matched the SMILES molecule 208: ok 601 # SMARTS matched the SMILES molecule 208: ok 602 # SMARTS matched the SMILES molecule 208: ok 603 # SMARTS matched the SMILES molecule 208: ok 604 # SMARTS matched the SMILES molecule 208: ok 605 # SMARTS matched the SMILES molecule 208: ok 606 # SMARTS matched the SMILES molecule 208: ok 607 # SMARTS matched the SMILES molecule 208: ok 608 # SMARTS matched the SMILES molecule 208: ok 609 # SMARTS matched the SMILES molecule 208: ok 610 # SMARTS matched the SMILES molecule 208: ok 611 # SMARTS matched the SMILES molecule 208: ok 612 # SMARTS matched the SMILES molecule 208: ok 613 # SMARTS matched the SMILES molecule 208: ok 614 # SMARTS matched the SMILES molecule 208: ok 615 # SMARTS matched the SMILES molecule 208: ok 616 # SMARTS matched the SMILES molecule 208: ok 617 # SMARTS matched the SMILES molecule 208: ok 618 # SMARTS matched the SMILES molecule 208: ok 619 # SMARTS matched the SMILES molecule 208: ok 620 # SMARTS matched the SMILES molecule 208: ok 621 # SMARTS matched the SMILES molecule 208: ok 622 # SMARTS matched the SMILES molecule 208: ok 623 # SMARTS matched the SMILES molecule 208: ok 624 # SMARTS matched the SMILES molecule 208: ok 625 # SMARTS matched the SMILES molecule 208: ok 626 # SMARTS matched the SMILES molecule 208: ok 627 # SMARTS matched the SMILES molecule 208: ok 628 # SMARTS matched the SMILES molecule 208: ok 629 # SMARTS matched the SMILES molecule 208: ok 630 # SMARTS matched the SMILES molecule 208: ok 631 # SMARTS matched the SMILES molecule 208: ok 632 # SMARTS matched the SMILES molecule 208: ok 633 # SMARTS matched the SMILES molecule 208: ok 634 # SMARTS matched the SMILES molecule 208: ok 635 # SMARTS matched the SMILES molecule 208: ok 636 # SMARTS matched the SMILES molecule 208: ok 637 # SMARTS matched the SMILES molecule 208: ok 638 # SMARTS matched the SMILES molecule 208: ok 639 # SMARTS matched the SMILES molecule 208: ok 640 # SMARTS matched the SMILES molecule 208: ok 641 # SMARTS matched the SMILES molecule 208: ok 642 # SMARTS matched the SMILES molecule 208: ok 643 # SMARTS matched the SMILES molecule 208: ok 644 # SMARTS matched the SMILES molecule 208: ok 645 # SMARTS matched the SMILES molecule 208: ok 646 # SMARTS matched the SMILES molecule 208: ok 647 # SMARTS matched the SMILES molecule 208: ok 648 # SMARTS matched the SMILES molecule 208: ok 649 # SMARTS matched the SMILES molecule 208: ok 650 # SMARTS matched the SMILES molecule 208: ok 651 # SMARTS matched the SMILES molecule 208: ok 652 # SMARTS matched the SMILES molecule 208: ok 653 # SMARTS matched the SMILES molecule 208: ok 654 # SMARTS matched the SMILES molecule 208: ok 655 # SMARTS matched the SMILES molecule 208: ok 656 # SMARTS matched the SMILES molecule 208: ok 657 # SMARTS matched the SMILES molecule 208: ok 658 # SMARTS matched the SMILES molecule 208: ok 659 # SMARTS matched the SMILES molecule 208: ok 660 # SMARTS matched the SMILES molecule 208: ok 661 # SMARTS matched the SMILES molecule 208: ok 662 # SMARTS matched the SMILES molecule 208: ok 663 # SMARTS matched the SMILES molecule 208: ok 664 # SMARTS matched the SMILES molecule 208: ok 665 # SMARTS matched the SMILES molecule 208: ok 666 # SMARTS matched the SMILES molecule 208: ok 667 # SMARTS matched the SMILES molecule 208: ok 668 # SMARTS matched the SMILES molecule 208: ok 669 # SMARTS matched the SMILES molecule 208: ok 670 # SMARTS matched the SMILES molecule 208: ok 671 # SMARTS matched the SMILES molecule 208: ok 672 # SMARTS matched the SMILES molecule 208: ok 673 # SMARTS matched the SMILES molecule 208: ok 674 # SMARTS matched the SMILES molecule 208: ok 675 # SMARTS matched the SMILES molecule 208: ok 676 # SMARTS matched the SMILES molecule 208: ok 677 # SMARTS matched the SMILES molecule 208: ok 678 # SMARTS matched the SMILES molecule 208: ok 679 # SMARTS matched the SMILES molecule 208: ok 680 # SMARTS matched the SMILES molecule 208: ok 681 # SMARTS matched the SMILES molecule 208: ok 682 # SMARTS matched the SMILES molecule 208: ok 683 # SMARTS matched the SMILES molecule 208: ok 684 # SMARTS matched the SMILES molecule 208: ok 685 # SMARTS matched the SMILES molecule 208: ok 686 # SMARTS matched the SMILES molecule 208: ok 687 # SMARTS matched the SMILES molecule 208: ok 688 # SMARTS matched the SMILES molecule 208: ok 689 # SMARTS matched the SMILES molecule 208: ok 690 # SMARTS matched the SMILES molecule 208: ok 691 # SMARTS matched the SMILES molecule 208: ok 692 # SMARTS matched the SMILES molecule 208: ok 693 # SMARTS matched the SMILES molecule 208: ok 694 # SMARTS matched the SMILES molecule 208: ok 695 # SMARTS matched the SMILES molecule 208: ok 696 # SMARTS matched the SMILES molecule 208: ok 697 # SMARTS matched the SMILES molecule 208: ok 698 # SMARTS matched the SMILES molecule 208: ok 699 # SMARTS matched the SMILES molecule 208: ok 700 # SMARTS matched the SMILES molecule 208: ok 701 # SMARTS matched the SMILES molecule 208: ok 702 # SMARTS matched the SMILES molecule 208: ok 703 # SMARTS matched the SMILES molecule 208: ok 704 # SMARTS matched the SMILES molecule 208: ok 705 # SMARTS matched the SMILES molecule 208: ok 706 # SMARTS matched the SMILES molecule 208: ok 707 # SMARTS matched the SMILES molecule 208: ok 708 # SMARTS matched the SMILES molecule 208: ok 709 # SMARTS matched the SMILES molecule 208: ok 710 # SMARTS matched the SMILES molecule 208: ok 711 # SMARTS matched the SMILES molecule 208: ok 712 # SMARTS matched the SMILES molecule 208: ok 713 # SMARTS matched the SMILES molecule 208: ok 714 # SMARTS matched the SMILES molecule 208: ok 715 # SMARTS matched the SMILES molecule 208: ok 716 # SMARTS matched the SMILES molecule 208: ok 717 # SMARTS matched the SMILES molecule 208: ok 718 # SMARTS matched the SMILES molecule 208: ok 719 # SMARTS matched the SMILES molecule 208: ok 720 # SMARTS matched the SMILES molecule 208: ok 721 # SMARTS matched the SMILES molecule 208: ok 722 # SMARTS matched the SMILES molecule 208: ok 723 # SMARTS matched the SMILES molecule 208: ok 724 # SMARTS matched the SMILES molecule 208: ok 725 # SMARTS matched the SMILES molecule 208: ok 726 # SMARTS matched the SMILES molecule 208: ok 727 # SMARTS matched the SMILES molecule 208: ok 728 # SMARTS matched the SMILES molecule 208: ok 729 # SMARTS matched the SMILES molecule 208: ok 730 # SMARTS matched the SMILES molecule 208: ok 731 # SMARTS matched the SMILES molecule 208: ok 732 # SMARTS matched the SMILES molecule 208: ok 733 # SMARTS matched the SMILES molecule 208: ok 734 # SMARTS matched the SMILES molecule 208: ok 735 # SMARTS matched the SMILES molecule 208: ok 736 # SMARTS matched the SMILES molecule 208: ok 737 # SMARTS matched the SMILES molecule 208: ok 738 # SMARTS matched the SMILES molecule 208: ok 739 # SMARTS matched the SMILES molecule 208: ok 740 # SMARTS matched the SMILES molecule 208: ok 741 # SMARTS matched the SMILES molecule 208: ok 742 # SMARTS matched the SMILES molecule 208: ok 743 # SMARTS matched the SMILES molecule 208: ok 744 # SMARTS matched the SMILES molecule 208: ok 745 # SMARTS matched the SMILES molecule 208: ok 746 # SMARTS matched the SMILES molecule 177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) 177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) 177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) 177: angle ( -1.698, 5.503, -0.586) ( -1.696, 5.505, -0.581) ( 0.07, 0.03, 0.28) 177: torsion ( 3.366, -7.648, -0.412) ( 3.366, -7.648, -0.412) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.291, -7.560, -4.551) ( -9.291, -7.560, -4.551) ( 0.00, 0.00, 0.00) 177: electro ( 1.340, 1.861, 0.252) ( 1.340, 1.861, 0.252) ( 0.00, 0.00, 0.00) 177: 29 ( 1.135, 9.164, 22.858) ( 1.139, 9.169, 22.870) ( 0.29, 0.05, 0.05) 177: bond ( -5.112, 12.768, 26.865) ( -5.112, 12.770, 26.876) ( 0.01, 0.02, 0.04) 177: angle ( -1.676, -6.965, 2.989) ( -1.674, -6.963, 2.990) ( 0.14, 0.03, 0.02) 177: torsion ( 5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00) 177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00) 177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09) 177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12) 177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01) 177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00) 177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00) 177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07) 177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04) 177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01) 177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00) 177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00) 177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19) 177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12) 177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04) 177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00) 177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00) 177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38) 177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06) 177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01) 177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00) 177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) 177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) 177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) 185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) 185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) 185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) 185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) 185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) 185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) 185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) 185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) 185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) 185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) 185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) 185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) 185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) 185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) 185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) 185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) 185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) 185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) 185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) 185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) 185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) 185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) 185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) 185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) 185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) 185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) 185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) 185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) 185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v7a_frc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v9q_czm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1va6_p2s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vaf_arr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vam_pna.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vcj_iba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_mos.sdf 208: ok 747 # SMARTS matched the SMILES molecule 208: ok 748 # SMARTS matched the SMILES molecule 208: ok 749 # SMARTS matched the SMILES molecule 208: ok 750 # SMARTS matched the SMILES molecule 208: ok 751 # SMARTS matched the SMILES molecule 208: ok 752 # SMARTS matched the SMILES molecule 208: ok 753 # SMARTS matched the SMILES molecule 208: ok 754 # SMARTS matched the SMILES molecule 208: ok 755 # SMARTS matched the SMILES molecule 208: ok 756 # SMARTS matched the SMILES molecule 208: ok 757 # SMARTS matched the SMILES molecule 208: ok 758 # SMARTS matched the SMILES molecule 208: ok 759 # SMARTS matched the SMILES molecule 208: ok 760 # SMARTS matched the SMILES molecule 208: ok 761 # SMARTS matched the SMILES molecule 208: ok 762 # SMARTS matched the SMILES molecule 208: ok 763 # SMARTS matched the SMILES molecule 208: ok 764 # SMARTS matched the SMILES molecule 208: ok 765 # SMARTS matched the SMILES molecule 208: ok 766 # SMARTS matched the SMILES molecule 208: ok 767 # SMARTS matched the SMILES molecule 208: ok 768 # SMARTS matched the SMILES molecule 208: ok 769 # SMARTS matched the SMILES molecule 208: ok 770 # SMARTS matched the SMILES molecule 208: ok 771 # SMARTS matched the SMILES molecule 208: ok 772 # SMARTS matched the SMILES molecule 208: ok 773 # SMARTS matched the SMILES molecule 208: ok 774 # SMARTS matched the SMILES molecule 208: ok 775 # SMARTS matched the SMILES molecule 208: ok 776 # SMARTS matched the SMILES molecule 208: ok 777 # SMARTS matched the SMILES molecule 208: ok 778 # SMARTS matched the SMILES molecule 208: ok 779 # SMARTS matched the SMILES molecule 208: ok 780 # SMARTS matched the SMILES molecule 208: ok 781 # SMARTS matched the SMILES molecule 208: ok 782 # SMARTS matched the SMILES molecule 208: ok 783 # SMARTS matched the SMILES molecule 208: ok 784 # SMARTS matched the SMILES molecule 208: ok 785 # SMARTS matched the SMILES molecule 208: ok 786 # SMARTS matched the SMILES molecule 208: ok 787 # SMARTS matched the SMILES molecule 208: ok 788 # SMARTS matched the SMILES molecule 208: ok 789 # SMARTS matched the SMILES molecule 208: ok 790 # SMARTS matched the SMILES molecule 208: ok 791 # SMARTS matched the SMILES molecule 208: ok 792 # SMARTS matched the SMILES molecule 208: ok 793 # SMARTS matched the SMILES molecule 208: ok 794 # SMARTS matched the SMILES molecule 208: ok 795 # SMARTS matched the SMILES molecule 208: ok 796 # SMARTS matched the SMILES molecule 208: ok 797 # SMARTS matched the SMILES molecule 208: ok 798 # SMARTS matched the SMILES molecule 208: ok 799 # SMARTS matched the SMILES molecule 208: ok 800 # SMARTS matched the SMILES molecule 208: ok 801 # SMARTS matched the SMILES molecule 208: ok 802 # SMARTS matched the SMILES molecule 208: ok 803 # SMARTS matched the SMILES molecule 208: ok 804 # SMARTS matched the SMILES molecule 208: ok 805 # SMARTS matched the SMILES molecule 208: ok 806 # SMARTS matched the SMILES molecule 208: ok 807 # SMARTS matched the SMILES molecule 208: ok 808 # SMARTS matched the SMILES molecule 208: ok 809 # SMARTS matched the SMILES molecule 208: ok 810 # SMARTS matched the SMILES molecule 208: ok 811 # SMARTS matched the SMILES molecule 208: ok 812 # SMARTS matched the SMILES molecule 208: ok 813 # SMARTS matched the SMILES molecule 208: ok 814 # SMARTS matched the SMILES molecule 208: ok 815 # SMARTS matched the SMILES molecule 208: ok 816 # SMARTS matched the SMILES molecule 208: ok 817 # SMARTS matched the SMILES molecule 208: ok 818 # SMARTS matched the SMILES molecule 208: ok 819 # SMARTS matched the SMILES molecule 208: ok 820 # SMARTS matched the SMILES molecule 208: ok 821 # SMARTS matched the SMILES molecule 208: ok 822 # SMARTS matched the SMILES molecule 208: ok 823 # SMARTS matched the SMILES molecule 208: ok 824 # SMARTS matched the SMILES molecule 208: ok 825 # SMARTS matched the SMILES molecule 208: ok 826 # SMARTS matched the SMILES molecule 208: ok 827 # SMARTS matched the SMILES molecule 208: ok 828 # SMARTS matched the SMILES molecule 208: ok 829 # SMARTS matched the SMILES molecule 208: ok 830 # SMARTS matched the SMILES molecule 208: ok 831 # SMARTS matched the SMILES molecule 208: ok 832 # SMARTS matched the SMILES molecule 208: ok 833 # SMARTS matched the SMILES molecule 208: ok 834 # SMARTS matched the SMILES molecule 208: ok 835 # SMARTS matched the SMILES molecule 208: ok 836 # SMARTS matched the SMILES molecule 208: ok 837 # SMARTS matched the SMILES molecule 208: ok 838 # SMARTS matched the SMILES molecule 208: ok 839 # SMARTS matched the SMILES molecule 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_ysh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1veb_i05.sdf 208: ok 840 # SMARTS matched the SMILES molecule 208: ok 841 # SMARTS matched the SMILES molecule 208: ok 842 # SMARTS matched the SMILES molecule 208: ok 843 # SMARTS matched the SMILES molecule 208: ok 844 # SMARTS matched the SMILES molecule 208: ok 845 # SMARTS matched the SMILES molecule 208: ok 846 # SMARTS matched the SMILES molecule 208: ok 847 # SMARTS matched the SMILES molecule 208: ok 848 # SMARTS matched the SMILES molecule 208: ok 849 # SMARTS matched the SMILES molecule 208: ok 850 # SMARTS matched the SMILES molecule 208: ok 851 # SMARTS matched the SMILES molecule 208: ok 852 # SMARTS matched the SMILES molecule 208: ok 853 # SMARTS matched the SMILES molecule 208: ok 854 # SMARTS matched the SMILES molecule 208: ok 855 # SMARTS matched the SMILES molecule 208: ok 856 # SMARTS matched the SMILES molecule 208: ok 857 # SMARTS matched the SMILES molecule 208: ok 858 # SMARTS matched the SMILES molecule 208: ok 859 # SMARTS matched the SMILES molecule 208: ok 860 # SMARTS matched the SMILES molecule 208: ok 861 # SMARTS matched the SMILES molecule 208: ok 862 # SMARTS matched the SMILES molecule 208: ok 863 # SMARTS matched the SMILES molecule 208: ok 864 # SMARTS matched the SMILES molecule 208: ok 865 # SMARTS matched the SMILES molecule 208: ok 866 # SMARTS matched the SMILES molecule 208: ok 867 # SMARTS matched the SMILES molecule 208: ok 868 # SMARTS matched the SMILES molecule 208: ok 869 # SMARTS matched the SMILES molecule 208: ok 870 # SMARTS matched the SMILES molecule 208: ok 871 # SMARTS matched the SMILES molecule 208: ok 872 # SMARTS matched the SMILES molecule 208: ok 873 # SMARTS matched the SMILES molecule 208: ok 874 # SMARTS matched the SMILES molecule 208: ok 875 # SMARTS matched the SMILES molecule 208: ok 876 # SMARTS matched the SMILES molecule 208: ok 877 # SMARTS matched the SMILES molecule 208: ok 878 # SMARTS matched the SMILES molecule 208: ok 879 # SMARTS matched the SMILES molecule 208: ok 880 # SMARTS matched the SMILES molecule 208: ok 881 # SMARTS matched the SMILES molecule 208: ok 882 # SMARTS matched the SMILES molecule 208: ok 883 # SMARTS matched the SMILES molecule 208: ok 884 # SMARTS matched the SMILES molecule 208: ok 885 # SMARTS matched the SMILES molecule 208: ok 886 # SMARTS matched the SMILES molecule 208: ok 887 # SMARTS matched the SMILES molecule 208: ok 888 # SMARTS matched the SMILES molecule 208: ok 889 # SMARTS matched the SMILES molecule 208: ok 890 # SMARTS matched the SMILES molecule 208: ok 891 # SMARTS matched the SMILES molecule 208: ok 892 # SMARTS matched the SMILES molecule 208: ok 893 # SMARTS matched the SMILES molecule 208: ok 894 # SMARTS matched the SMILES molecule 208: ok 895 # SMARTS matched the SMILES molecule 208: ok 896 # SMARTS matched the SMILES molecule 208: ok 897 # SMARTS matched the SMILES molecule 208: ok 898 # SMARTS matched the SMILES molecule 208: ok 899 # SMARTS matched the SMILES molecule 208: ok 900 # SMARTS matched the SMILES molecule 208: ok 901 # SMARTS matched the SMILES molecule 208: ok 902 # SMARTS matched the SMILES molecule 208: ok 903 # SMARTS matched the SMILES molecule 208: ok 904 # SMARTS matched the SMILES molecule 208: ok 905 # SMARTS matched the SMILES molecule 208: ok 906 # SMARTS matched the SMILES molecule 208: ok 907 # SMARTS matched the SMILES molecule 208: ok 908 # SMARTS matched the SMILES molecule 208: ok 909 # SMARTS matched the SMILES molecule 208: ok 910 # SMARTS matched the SMILES molecule 208: ok 911 # SMARTS matched the SMILES molecule 208: ok 912 # SMARTS matched the SMILES molecule 208: ok 913 # SMARTS matched the SMILES molecule 208: ok 914 # SMARTS matched the SMILES molecule 208: ok 915 # SMARTS matched the SMILES molecule 208: ok 916 # SMARTS matched the SMILES molecule 208: ok 917 # SMARTS matched the SMILES molecule 208: ok 918 # SMARTS matched the SMILES molecule 208: ok 919 # SMARTS matched the SMILES molecule 208: ok 920 # SMARTS matched the SMILES molecule 208: ok 921 # SMARTS matched the SMILES molecule 208: ok 922 # SMARTS matched the SMILES molecule 208: ok 923 # SMARTS matched the SMILES molecule 208: ok 924 # SMARTS matched the SMILES molecule 208: ok 925 # SMARTS matched the SMILES molecule 208: ok 926 # SMARTS matched the SMILES molecule 208: ok 927 # SMARTS matched the SMILES molecule 208: ok 928 # SMARTS matched the SMILES molecule 208: ok 929 # SMARTS matched the SMILES molecule 208: ok 930 # SMARTS matched the SMILES molecule 208: ok 931 # SMARTS matched the SMILES molecule 208: ok 932 # SMARTS matched the SMILES molecule 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vgc_v36.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj3_tab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj9_5in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vja_7in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vjy_460.sdf 185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) 185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) 185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) 185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) 185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) 185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) 185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) 185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) 185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) 185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) 185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) 185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) 185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) 185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) 185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) 185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) 185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) 185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) 185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) 185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) 185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) 185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) 185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) 185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) 185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) 185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) 185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) 185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) 185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) 185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) 185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) 185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) 185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) 185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) 185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) 185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) 185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) 185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) 185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) 185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) 185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) 185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) 185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) 185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) 185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) 185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) 185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) 185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) 185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) 185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) 185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) 185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) 185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) 185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) 185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) 185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) 185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) 185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) 185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) 185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) 185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vkg_cri.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vm1_taz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vzq_shy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w04_hcg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w06_w05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0c_taq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0y_771.sdf 185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) 185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) 185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) 185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) 185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) 185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) 185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) 185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) 185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) 185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) 185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) 185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) 185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) 185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) 185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) 185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) 185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) 185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) 185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) 185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) 185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) 185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) 185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) 185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) 185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0z_si1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w11_sk1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w13_sm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t2p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t4p.sdf 185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) 185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) 185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) 185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) 185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) 185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) 185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) 185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) 185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) 185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) 185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) 185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) 185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) 185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) 185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) 185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) 185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) 185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) 185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) 185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) 185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) 185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) 185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) 185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) 185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) 185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) 185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) 185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) 185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) 185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) 185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) 185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) 185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) 185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) 185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) 185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) 185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) 185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) 185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) 185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) 185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) 185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) 185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) 185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) 185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1p_gio.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1t_chq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1v_alj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1y_typ.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w22_nhb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts1.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) 185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) 185: angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04) 185: torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10) 185: bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25) 185: angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00) 185: torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02) 185: bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01) 185: angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01) 185: torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02) 185: bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05) 185: angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01) 185: torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05) 185: bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07) 185: angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01) 185: torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04) 185: bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00) 185: angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01) 185: torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01) 185: oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94) 185: vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) 185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) 208: ok 933 # SMARTS matched the SMILES molecule 208: ok 934 # SMARTS matched the SMILES molecule 208: ok 935 # SMARTS matched the SMILES molecule 208: ok 936 # SMARTS matched the SMILES molecule 208: ok 937 # SMARTS matched the SMILES molecule 208: ok 938 # SMARTS matched the SMILES molecule 208: ok 939 # SMARTS matched the SMILES molecule 208: ok 940 # SMARTS matched the SMILES molecule 208: ok 941 # SMARTS matched the SMILES molecule 208: ok 942 # SMARTS matched the SMILES molecule 208: ok 943 # SMARTS matched the SMILES molecule 208: ok 944 # SMARTS matched the SMILES molecule 208: ok 945 # SMARTS matched the SMILES molecule 208: ok 946 # SMARTS matched the SMILES molecule 208: ok 947 # SMARTS matched the SMILES molecule 208: ok 948 # SMARTS matched the SMILES molecule 208: ok 949 # SMARTS matched the SMILES molecule 208: ok 950 # SMARTS matched the SMILES molecule 208: ok 951 # SMARTS matched the SMILES molecule 208: ok 952 # SMARTS matched the SMILES molecule 208: ok 953 # SMARTS matched the SMILES molecule 208: ok 954 # SMARTS matched the SMILES molecule 208: ok 955 # SMARTS matched the SMILES molecule 208: ok 956 # SMARTS matched the SMILES molecule 208: ok 957 # SMARTS matched the SMILES molecule 208: ok 958 # SMARTS matched the SMILES molecule 208: ok 959 # SMARTS matched the SMILES molecule 208: ok 960 # SMARTS matched the SMILES molecule 208: ok 961 # SMARTS matched the SMILES molecule 208: ok 962 # SMARTS matched the SMILES molecule 208: ok 963 # SMARTS matched the SMILES molecule 208: ok 964 # SMARTS matched the SMILES molecule 208: ok 965 # SMARTS matched the SMILES molecule 208: ok 966 # SMARTS matched the SMILES molecule 208: ok 967 # SMARTS matched the SMILES molecule 208: ok 968 # SMARTS matched the SMILES molecule 208: ok 969 # SMARTS matched the SMILES molecule 208: ok 970 # SMARTS matched the SMILES molecule 208: ok 971 # SMARTS matched the SMILES molecule 208: ok 972 # SMARTS matched the SMILES molecule 208: ok 973 # SMARTS matched the SMILES molecule 208: ok 974 # SMARTS matched the SMILES molecule 208: ok 975 # SMARTS matched the SMILES molecule 208: ok 976 # SMARTS matched the SMILES molecule 208: ok 977 # SMARTS matched the SMILES molecule 208: ok 978 # SMARTS matched the SMILES molecule 208: ok 979 # SMARTS matched the SMILES molecule 208: ok 980 # SMARTS matched the SMILES molecule 208: ok 981 # SMARTS matched the SMILES molecule 208: ok 982 # SMARTS matched the SMILES molecule 208: ok 983 # SMARTS matched the SMILES molecule 208: ok 984 # SMARTS matched the SMILES molecule 208: ok 985 # SMARTS matched the SMILES molecule 208: ok 986 # SMARTS matched the SMILES molecule 208: ok 987 # SMARTS matched the SMILES molecule 208: ok 988 # SMARTS matched the SMILES molecule 208: ok 989 # SMARTS matched the SMILES molecule 208: ok 990 # SMARTS matched the SMILES molecule 208: ok 991 # SMARTS matched the SMILES molecule 208: ok 992 # SMARTS matched the SMILES molecule 208: ok 993 # SMARTS matched the SMILES molecule 208: ok 994 # SMARTS matched the SMILES molecule 208: 1..994 185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) 185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06) 185: bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08) 185: angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03) 185: torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15) 185: bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12) 185: angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01) 185: torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31) 185: bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05) 185: angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02) 185: torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) 185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) 185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) 185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) 185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01) 185: angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05) 185: torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04) 185: bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02) 185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) 185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 202/229 Test #208: test_smilesmatch_1 ............... Passed 5.58 sec test 222 Start 222: pytest_RInChI 222: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_RInChI.cmake" 222: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 222: Test timeout computed to be: 1500 185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) 185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) 185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) 185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) 185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) 185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) 185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) 185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) 185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) 185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 36 # gradients 185: 1..36 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2d_4ip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2k_380.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2o_p1c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3j_oxz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3v_mdz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3y_pvc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4l_gl8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4o_ua3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4p_um3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4q_umf.sdf 203/229 Test #185: test_ffuff_1 ..................... Passed 8.36 sec test 223 Start 223: pybindtest_bindings 223: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_bindings.cmake" 223: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 223: Test timeout computed to be: 1500 178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) 178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) 178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) 178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) 178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) 178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) 178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) 178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) 178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) 178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) 178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) 178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) 178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) 178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) 178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) 178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) 178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) 178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) 178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) 178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) 178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) 178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) 178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) 178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) 178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) 178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) 178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) 178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) 178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) 178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) 178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) 178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) 178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) 222: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01) 177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.595, 4.208, -8.007) (-11.595, 4.208, -8.007) ( 0.00, 0.00, 0.00) 177: electro ( 0.037, -0.319, 0.167) ( 0.037, -0.319, 0.167) ( 0.00, 0.00, 0.00) 177: 35 ( -0.153, 2.884, 15.147) ( -0.149, 2.888, 15.159) ( 0.06, 0.12, 0.08) 177: bond ( -5.651, 5.533, 15.742) ( -5.650, 5.534, 15.753) ( 0.03, 0.03, 0.07) 177: angle ( 8.976, -0.225, 3.298) ( 8.979, -0.223, 3.298) ( 0.03, 0.04, 0.01) 177: torsion ( 0.041, -3.843, 1.365) ( 0.041, -3.843, 1.365) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.628, 1.379, -5.426) ( -3.628, 1.379, -5.426) ( 0.01, 0.00, 0.00) 177: electro ( 0.109, 0.040, 0.169) ( 0.109, 0.040, 0.169) ( 0.00, 0.00, 0.00) 177: 36 ( 5.573, -10.443, 1.601) ( 5.576, -10.429, 1.603) ( 0.06, 0.13, 0.16) 177: bond ( 2.447, -12.323, 1.178) ( 2.448, -12.309, 1.178) ( 0.02, 0.11, 0.02) 177: angle ( 9.835, 2.579, 6.502) ( 9.837, 2.579, 6.504) ( 0.02, 0.01, 0.03) 177: torsion ( 1.139, 0.057, -1.770) ( 1.139, 0.057, -1.770) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.878, -0.677, -4.353) ( -7.878, -0.677, -4.353) ( 0.00, 0.00, 0.00) 177: electro ( 0.030, -0.079, 0.042) ( 0.030, -0.079, 0.042) ( 0.00, 0.00, 0.00) 177: 37 ( 2.702, 11.065, -14.075) ( 2.706, 11.068, -14.063) ( 0.15, 0.02, 0.09) 177: bond ( 5.434, -1.965, -15.059) ( 5.436, -1.965, -15.047) ( 0.03, 0.01, 0.08) 177: angle ( -6.922, 9.749, -3.773) ( -6.920, 9.751, -3.773) ( 0.03, 0.02, 0.01) 177: torsion ( -1.385, 6.532, -1.353) ( -1.385, 6.532, -1.353) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.021, -3.169, 6.271) ( 6.021, -3.169, 6.271) ( 0.00, 0.00, 0.00) 177: electro ( -0.447, -0.082, -0.161) ( -0.447, -0.082, -0.161) ( 0.00, 0.00, 0.00) 177: 38 ( 6.424, 19.193, 1.053) ( 6.427, 19.207, 1.056) ( 0.05, 0.07, 0.22) 177: bond ( -3.922, 19.838, 1.549) ( -3.921, 19.851, 1.549) ( 0.02, 0.07, 0.01) 177: angle ( 18.258, 4.139, -6.820) ( 18.260, 4.139, -6.818) ( 0.01, 0.00, 0.03) 177: torsion ( -1.009, -0.621, 5.406) ( -1.009, -0.621, 5.406) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.486, -4.338, 0.616) ( -6.486, -4.338, 0.616) ( 0.01, 0.00, 0.00) 177: electro ( -0.416, 0.175, 0.302) ( -0.416, 0.175, 0.302) ( 0.00, 0.00, 0.00) 177: 39 ( 2.389, 11.625, 2.946) ( 2.393, 11.639, 2.948) ( 0.16, 0.12, 0.06) 177: bond ( -0.674, 12.590, -2.228) ( -0.674, 12.604, -2.228) ( 0.01, 0.11, 0.02) 177: angle ( -3.946, -0.319, -0.610) ( -3.943, -0.319, -0.610) ( 0.08, 0.00, 0.00) 177: torsion ( -0.192, 0.884, 5.056) ( -0.192, 0.884, 5.057) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.973, -1.258, 0.526) ( 6.973, -1.258, 0.526) ( 0.00, 0.00, 0.00) 177: electro ( 0.229, -0.271, 0.203) ( 0.229, -0.271, 0.203) ( 0.00, 0.00, 0.00) 177: 40 ( 0.317, 6.239, -12.048) ( 0.323, 6.243, -12.038) ( 0.18, 0.06, 0.08) 177: bond ( -6.745, 3.732, -10.241) ( -6.741, 3.733, -10.232) ( 0.06, 0.03, 0.09) 177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) 177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6h_tit.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6k_lan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6r_gnt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6y_equ.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w78_pd8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7g_miu.sdf 223: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7x_413.sdf 177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) 177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) 177: bond ( -5.788, 3.588, 9.319) ( -5.784, 3.590, 9.329) ( 0.06, 0.04, 0.10) 177: angle ( 8.488, 16.065, -0.919) ( 8.490, 16.067, -0.919) ( 0.02, 0.01, 0.07) 177: torsion ( -3.730, -1.289, -1.817) ( -3.730, -1.289, -1.817) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.346, -7.951, -0.446) ( -1.346, -7.950, -0.446) ( 0.00, 0.00, 0.00) 177: electro ( 0.103, 0.039, 0.071) ( 0.103, 0.039, 0.071) ( 0.00, 0.00, 0.00) 177: 42 ( -3.377, 4.884, -9.057) ( -3.374, 4.887, -9.044) ( 0.09, 0.05, 0.15) 177: bond ( 1.963, 0.521, -10.197) ( 1.964, 0.521, -10.183) ( 0.03, 0.00, 0.13) 177: angle ( -9.996, 8.198, -1.508) ( -9.994, 8.200, -1.507) ( 0.02, 0.03, 0.01) 177: torsion ( -0.144, 6.172, 0.288) ( -0.145, 6.172, 0.288) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.858, -9.999, 2.352) ( 4.858, -9.999, 2.352) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.008, 0.007) ( -0.058, -0.008, 0.007) ( 0.00, 0.00, 0.00) 177: 43 ( -3.105, 8.144, -3.972) ( -3.101, 8.156, -3.969) ( 0.14, 0.14, 0.08) 177: bond ( -3.568, 8.130, 2.505) ( -3.565, 8.141, 2.507) ( 0.06, 0.14, 0.04) 177: angle ( 1.193, 4.827, -13.981) ( 1.195, 4.828, -13.979) ( 0.17, 0.01, 0.02) 177: torsion ( -2.182, -2.621, 5.410) ( -2.182, -2.621, 5.410) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.453, -2.137, 2.022) ( 1.453, -2.137, 2.022) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, -0.054, 0.073) ( -0.001, -0.054, 0.073) ( 0.00, 0.00, 0.00) 177: 44 (-10.784, 4.905, -2.290) (-10.780, 4.909, -2.279) ( 0.03, 0.09, 0.48) 177: bond ( -1.245, -1.494, -3.293) ( -1.244, -1.492, -3.283) ( 0.12, 0.15, 0.32) 177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01) 177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00) 177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00) 177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08) 177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06) 177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11) 177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00) 177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00) 177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06) 177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05) 177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01) 177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) 177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w82_l10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w83_l11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8l_1p3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8m_e1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w96_s1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_cgt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_gol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wax_lo1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb5_syr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb6_vxx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbk_568.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbn_l09.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbs_li2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbt_wbt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wci_wwf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wda_bag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wkg_poi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm0_plb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm1_ptb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wn6_bst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1woa_g2h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wok_cnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wop_ffo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wqv_psm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wrr_unc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ws4_amg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wss_3cb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wsv_thh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wtg_3bp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wua_ap8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wun_p5b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wut_bn2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wuy_bn3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv0_bn4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv1_bn5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv7_5pi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvj_ibc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvx_bd4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxj_ipl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxy_frk.sdf 177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07) 177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15) 177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09) 177: torsion ( 0.935, -1.718, 2.467) ( 0.935, -1.718, 2.467) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 17.166, 11.473, -10.633) ( 17.167, 11.474, -10.632) ( 0.00, 0.00, 0.00) 177: electro ( -0.235, -0.076, 0.149) ( -0.235, -0.076, 0.149) ( 0.00, 0.00, 0.00) 177: 48 ( -8.697, 6.010, -3.440) ( -8.690, 6.018, -3.435) ( 0.08, 0.12, 0.15) 177: bond ( -5.745, 6.100, 4.627) ( -5.740, 6.106, 4.630) ( 0.09, 0.09, 0.07) 177: angle ( -1.120, 0.588, -2.166) ( -1.118, 0.590, -2.164) ( 0.15, 0.08, 0.07) 177: torsion ( -2.382, 2.622, -6.411) ( -2.382, 2.622, -6.411) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.557, -3.149, 0.414) ( 0.557, -3.149, 0.414) ( 0.01, 0.00, 0.00) 177: electro ( -0.007, -0.151, 0.096) ( -0.007, -0.151, 0.096) ( 0.00, 0.00, 0.00) 177: 49 ( 4.913, -4.170, -18.999) ( 4.916, -4.167, -18.986) ( 0.05, 0.08, 0.07) 177: bond ( -1.163, 3.976, -17.396) ( -1.163, 3.976, -17.383) ( 0.01, 0.02, 0.08) 177: angle ( -1.866, -8.632, -1.849) ( -1.864, -8.630, -1.849) ( 0.13, 0.03, 0.01) 177: torsion ( 4.281, -3.420, -1.069) ( 4.281, -3.420, -1.069) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.684, 4.030, 1.201) ( 3.684, 4.030, 1.201) ( 0.00, 0.01, 0.00) 177: electro ( -0.022, -0.124, 0.114) ( -0.022, -0.124, 0.114) ( 0.00, 0.00, 0.00) 177: 50 ( -2.928, -5.591, -15.480) ( -2.923, -5.584, -15.471) ( 0.15, 0.12, 0.05) 177: bond ( 5.810, -8.644, -10.914) ( 5.813, -8.639, -10.907) ( 0.04, 0.05, 0.07) 177: angle ( -1.237, 2.617, -2.734) ( -1.235, 2.619, -2.733) ( 0.17, 0.06, 0.04) 177: torsion ( -3.418, 2.575, -3.861) ( -3.418, 2.575, -3.861) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.067, -2.271, 2.010) ( -4.067, -2.271, 2.010) ( 0.00, 0.01, 0.00) 177: electro ( -0.016, 0.132, 0.019) ( -0.016, 0.132, 0.019) ( 0.00, 0.00, 0.00) 177: 51 ( 19.616, -0.297, 9.656) ( 19.620, -0.292, 9.667) ( 0.02, 0.13, 0.12) 177: bond ( -1.047, 1.371, -3.118) ( -1.046, 1.373, -3.107) ( 0.12, 0.15, 0.35) 177: angle (-19.284, -11.124, 1.573) (-19.282, -11.122, 1.574) ( 0.01, 0.02, 0.03) 177: torsion ( 4.242, -4.702, -3.506) ( 4.242, -4.702, -3.506) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 35.747, 14.123, 14.700) ( 35.748, 14.124, 14.700) ( 0.00, 0.00, 0.00) 177: electro ( -0.042, 0.035, 0.006) ( -0.042, 0.035, 0.006) ( 0.00, 0.00, 0.00) 177: 52 (-13.704, 6.920, -1.069) (-13.701, 6.923, -1.057) ( 0.03, 0.05, 1.14) 177: bond ( -3.332, 2.481, -9.253) ( -3.330, 2.482, -9.241) ( 0.05, 0.04, 0.13) 177: angle ( -2.775, 9.142, 3.455) ( -2.773, 9.144, 3.455) ( 0.08, 0.02, 0.01) 177: torsion ( -4.300, 1.076, 1.838) ( -4.300, 1.076, 1.838) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.362, -5.634, 2.789) ( -3.362, -5.634, 2.789) ( 0.00, 0.00, 0.00) 177: electro ( 0.065, -0.146, 0.101) ( 0.065, -0.146, 0.101) ( 0.00, 0.00, 0.00) 177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) 177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) 177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) 178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) 178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) 178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) 178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) 178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) 178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) 178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) 178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) 178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) 178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) 178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) 178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) 178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) 178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) 178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) 178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) 178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) 178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) 178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) 178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) 178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) 178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) 178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) 178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) 178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) 178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) 178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) 178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) 178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxz_frl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzd_yok.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzf_yol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzg_yom.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzy_f29.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1i_46m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1j_46d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x29_pmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2a_pdg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2b_stx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2e_atx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6n_ao3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6u_do8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x70_715.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x71_db1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x76_697.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x78_244.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7a_187.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7b_041.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x81_jan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x84_sbh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x88_nat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x89_cm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8i_bmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8r_sc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8t_rc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8u_cm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8v_esl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x97_fir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x9d_smd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xai_crb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xan_hxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbo_ix1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbx_hms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcw_3sa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcx_iab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd0_are.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd1_6sa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdd_aay.sdf 177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) 177: electro ( 0.077, -0.179, -0.041) ( 0.077, -0.179, -0.041) ( 0.00, 0.00, 0.00) 177: 54 ( -9.251, -2.073, 15.373) ( -9.249, -2.071, 15.387) ( 0.03, 0.14, 0.09) 177: bond ( -1.729, 0.440, 19.656) ( -1.729, 0.440, 19.670) ( 0.01, 0.00, 0.07) 177: angle ( -0.508, -2.205, 0.005) ( -0.506, -2.203, 0.005) ( 0.12, 0.12, 0.00) 177: torsion ( -7.215, -1.283, -0.605) ( -7.215, -1.283, -0.605) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.152, 0.997, -3.350) ( 0.152, 0.997, -3.350) ( 0.00, 0.01, 0.00) 177: electro ( 0.049, -0.022, -0.333) ( 0.049, -0.022, -0.333) ( 0.00, 0.00, 0.00) 177: 55 ( 2.696, -3.472, -0.969) ( 2.709, -3.469, -0.965) ( 0.49, 0.08, 0.30) 177: bond ( -0.003, 0.001, 0.002) ( 0.010, 0.001, 0.003) ( 0.00, 0.00, 0.00) 177: angle ( 0.968, -19.998, 2.649) ( 0.968, -19.996, 2.651) ( 0.02, 0.01, 0.07) 177: torsion ( 0.546, 0.938, -2.130) ( 0.546, 0.938, -2.130) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.265, 15.526, -1.506) ( 1.265, 15.526, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -0.079, 0.063, 0.017) ( -0.079, 0.063, 0.017) ( 0.00, 0.00, 0.00) 177: 56 ( -7.342, -13.590, -2.119) ( -7.340, -13.587, -2.105) ( 0.03, 0.02, 0.64) 177: bond ( -0.228, -1.518, -7.046) ( -0.228, -1.517, -7.032) ( 0.00, 0.04, 0.19) 177: angle ( 1.375, -14.093, 2.995) ( 1.377, -14.091, 2.995) ( 0.16, 0.01, 0.00) 177: torsion ( -2.507, -1.771, 0.463) ( -2.507, -1.771, 0.463) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.863, 3.701, 1.444) ( -5.863, 3.701, 1.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.091, 0.025) ( -0.119, 0.091, 0.025) ( 0.00, 0.00, 0.00) 177: 57 ( -3.437, -13.153, 10.542) ( -3.433, -13.143, 10.547) ( 0.12, 0.07, 0.05) 177: bond ( -7.015, -14.859, 9.112) ( -7.013, -14.850, 9.116) ( 0.03, 0.06, 0.04) 177: angle ( 5.572, -2.900, -0.436) ( 5.574, -2.899, -0.434) ( 0.03, 0.03, 0.07) 177: torsion ( 1.664, 0.516, 2.120) ( 1.664, 0.516, 2.120) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.550, 3.955, -0.253) ( -3.550, 3.955, -0.253) ( 0.00, 0.00, 0.00) 177: electro ( -0.108, 0.135, -0.002) ( -0.108, 0.135, -0.002) ( 0.00, 0.00, 0.00) 177: 58 ( -8.967, -0.985, -4.497) ( -8.961, -0.975, -4.494) ( 0.07, 0.96, 0.06) 177: bond ( -3.054, 4.137, 0.969) ( -3.049, 4.146, 0.970) ( 0.16, 0.21, 0.05) 177: angle (-10.621, -6.790, -4.360) (-10.619, -6.789, -4.358) ( 0.01, 0.01, 0.05) 177: torsion ( 0.462, 0.660, -1.369) ( 0.462, 0.660, -1.369) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.078, 1.000, 0.239) ( 4.078, 1.001, 0.239) ( 0.00, 0.00, 0.00) 177: electro ( 0.167, 0.007, 0.023) ( 0.167, 0.007, 0.023) ( 0.00, 0.00, 0.00) 177: 59 ( -9.358, -11.621, 0.696) ( -9.353, -11.611, 0.700) ( 0.05, 0.08, 0.29) 177: bond ( -6.959, -12.644, 6.347) ( -6.957, -12.635, 6.349) ( 0.04, 0.07, 0.04) 177: angle ( -7.398, 0.405, -7.299) ( -7.396, 0.405, -7.297) ( 0.02, 0.03, 0.02) 177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) 177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) 177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) 177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) 177: angle (-10.501, -5.287, 0.505) (-10.499, -5.285, 0.505) ( 0.02, 0.04, 0.00) 177: torsion ( 0.134, -1.812, 0.266) ( 0.134, -1.811, 0.266) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.306, -0.790, 2.628) ( 6.306, -0.790, 2.628) ( 0.00, 0.00, 0.00) 177: electro ( 0.147, 0.015, 0.063) ( 0.147, 0.015, 0.063) ( 0.00, 0.00, 0.00) 177: 61 ( 1.131, -1.661, 5.517) ( 1.143, -1.658, 5.521) ( 1.07, 0.18, 0.07) 177: bond ( 0.790, 0.192, 0.327) ( 0.801, 0.193, 0.329) ( 0.91, 0.01, 0.06) 177: angle ( -1.535, -14.190, 12.056) ( -1.535, -14.188, 12.058) ( 0.03, 0.01, 0.02) 177: torsion ( -1.058, 2.524, 1.095) ( -1.058, 2.524, 1.095) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.958, 9.790, -7.974) ( 2.958, 9.790, -7.974) ( 0.00, 0.00, 0.00) 177: electro ( -0.024, 0.022, 0.013) ( -0.024, 0.022, 0.013) ( 0.00, 0.00, 0.00) 177: 62 (-18.793, -8.916, -2.322) (-18.790, -8.902, -2.319) ( 0.02, 0.16, 0.11) 177: bond ( -0.155, -1.815, 0.061) ( -0.155, -1.801, 0.061) ( 0.00, 0.77, 0.00) 177: angle ( 11.176, -0.415, 16.278) ( 11.178, -0.415, 16.280) ( 0.02, 0.00, 0.01) 177: torsion ( 3.102, -0.284, -0.492) ( 3.102, -0.284, -0.492) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-32.887, -6.407, -18.129) (-32.886, -6.407, -18.129) ( 0.00, 0.00, 0.00) 177: electro ( -0.028, 0.005, -0.039) ( -0.028, 0.005, -0.039) ( 0.00, 0.00, 0.00) 177: 63 ( -9.679, 4.907, 3.945) ( -9.671, 4.911, 3.952) ( 0.08, 0.08, 0.18) 177: bond ( -9.380, 5.378, 8.317) ( -9.373, 5.380, 8.322) ( 0.07, 0.04, 0.06) 177: angle ( 2.019, -0.632, 2.681) ( 2.020, -0.630, 2.682) ( 0.05, 0.11, 0.06) 177: torsion ( -1.826, -2.219, -0.622) ( -1.826, -2.219, -0.622) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.491, 2.299, -6.394) ( -0.491, 2.299, -6.394) ( 0.00, 0.00, 0.00) 177: electro ( -0.001, 0.081, -0.036) ( -0.001, 0.081, -0.036) ( 0.00, 0.00, 0.00) 177: 64 ( 14.765, -3.549, 0.688) ( 14.779, -3.547, 0.692) ( 0.09, 0.07, 0.24) 177: bond ( 5.465, 0.880, -1.324) ( 5.478, 0.880, -1.323) ( 0.24, 0.03, 0.06) 177: angle ( -3.603, -13.053, -23.595) ( -3.602, -13.051, -23.593) ( 0.01, 0.02, 0.01) 177: torsion ( 0.640, -2.270, 1.141) ( 0.640, -2.270, 1.141) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.181, 10.982, 24.513) ( 12.181, 10.982, 24.513) ( 0.00, 0.00, 0.00) 177: electro ( 0.082, -0.088, -0.046) ( 0.082, -0.088, -0.046) ( 0.00, 0.00, 0.00) 177: 65 ( 3.892, 10.006, -9.110) ( 3.898, 10.011, -9.101) ( 0.15, 0.04, 0.10) 177: bond ( -2.770, 2.059, -3.865) ( -2.766, 2.061, -3.858) ( 0.15, 0.11, 0.20) 177: angle ( 15.805, -10.041, -16.698) ( 15.807, -10.039, -16.697) ( 0.01, 0.02, 0.01) 177: torsion ( 1.831, 1.886, -0.305) ( 1.831, 1.887, -0.305) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-10.990, 16.110, 11.893) (-10.990, 16.110, 11.894) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) 177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) 177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) 177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) 177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.663, -5.755, 14.342) (-17.663, -5.755, 14.342) ( 0.00, 0.00, 0.00) 177: electro ( 0.030, -0.120, 0.051) ( 0.030, -0.120, 0.051) ( 0.00, 0.00, 0.00) 177: 67 ( 5.918, -9.153, 3.030) ( 5.921, -9.139, 3.033) ( 0.05, 0.15, 0.08) 177: bond ( 1.178, -11.514, 0.493) ( 1.178, -11.500, 0.493) ( 0.02, 0.12, 0.00) 177: angle ( 6.250, 1.025, 8.968) ( 6.252, 1.025, 8.970) ( 0.04, 0.00, 0.02) 177: torsion ( 0.695, -0.077, -3.453) ( 0.695, -0.077, -3.453) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.325, 1.329, -2.927) ( -2.325, 1.329, -2.927) ( 0.01, 0.00, 0.00) 177: electro ( 0.121, 0.084, -0.051) ( 0.121, 0.084, -0.051) ( 0.00, 0.00, 0.00) 177: 68 ( 0.482, 2.947, 13.576) ( 0.486, 2.950, 13.588) ( 0.18, 0.12, 0.09) 177: bond ( -4.784, 4.778, 14.747) ( -4.782, 4.780, 14.759) ( 0.03, 0.03, 0.08) 177: angle ( 8.501, -1.938, 3.382) ( 8.503, -1.936, 3.382) ( 0.03, 0.10, 0.01) 177: torsion ( 0.482, -4.936, 1.755) ( 0.482, -4.936, 1.755) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.760, 4.943, -6.294) ( -3.759, 4.943, -6.294) ( 0.00, 0.00, 0.00) 177: electro ( 0.042, 0.099, -0.014) ( 0.042, 0.099, -0.014) ( 0.00, 0.00, 0.00) 177: 69 ( 9.153, -3.697, -10.224) ( 9.158, -3.692, -10.214) ( 0.05, 0.15, 0.09) 177: bond ( 0.831, -0.975, -1.503) ( 0.834, -0.971, -1.495) ( 0.21, 0.34, 0.54) 177: angle ( 2.396, -12.562, 9.494) ( 2.397, -12.560, 9.495) ( 0.08, 0.02, 0.01) 177: torsion ( 5.617, -2.100, 4.496) ( 5.617, -2.100, 4.496) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.258, 12.064, -22.714) ( 0.259, 12.064, -22.714) ( 0.02, 0.00, 0.00) 177: electro ( 0.051, -0.125, 0.004) ( 0.051, -0.125, 0.004) ( 0.00, 0.00, 0.00) 177: 70 ( 7.709, -1.420, 13.480) ( 7.716, -1.417, 13.489) ( 0.09, 0.22, 0.07) 177: bond ( 9.230, -2.843, 12.603) ( 9.235, -2.843, 12.611) ( 0.05, 0.02, 0.07) 177: angle ( -0.993, -6.827, -0.813) ( -0.992, -6.825, -0.812) ( 0.15, 0.03, 0.06) 177: torsion ( -3.437, 2.418, 3.061) ( -3.437, 2.418, 3.061) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.924, 5.851, -1.469) ( 2.924, 5.851, -1.469) ( 0.01, 0.00, 0.00) 177: electro ( -0.015, -0.018, 0.098) ( -0.015, -0.018, 0.098) ( 0.00, 0.00, 0.00) 177: 71 ( 15.337, 0.468, -6.953) ( 15.349, 0.472, -6.949) ( 0.08, 0.18, 0.06) 177: bond ( 10.156, 4.115, -3.749) ( 10.167, 4.117, -3.748) ( 0.11, 0.04, 0.04) 177: angle ( -2.895, -13.080, -22.219) ( -2.894, -13.078, -22.217) ( 0.02, 0.01, 0.01) 177: torsion ( 0.311, -0.472, 0.325) ( 0.311, -0.472, 0.325) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.727, 10.056, 18.626) ( 7.727, 10.056, 18.626) ( 0.00, 0.00, 0.00) 177: electro ( 0.039, -0.151, 0.065) ( 0.039, -0.151, 0.065) ( 0.00, 0.00, 0.00) 177: 72 ( -2.716, 3.451, -11.879) ( -2.708, 3.454, -11.870) ( 0.29, 0.08, 0.07) 177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) 177: angle ( 16.316, -1.564, -15.037) ( 16.317, -1.562, -15.036) ( 0.01, 0.13, 0.01) 177: torsion ( 0.522, 0.865, -0.245) ( 0.522, 0.865, -0.245) ( 0.00, 0.00, 0.00) 221: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpdbformat.py:1: SyntaxWarning: invalid escape sequence '\P' 221: """Test OpenBabel executables from Python 221: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stdin = io.open(p2cwrite, 'wb', bufsize) 221: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stdout = io.open(c2pread, 'rb', bufsize) 221: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stderr = io.open(errread, 'rb', bufsize) 221: . 221: ---------------------------------------------------------------------- 221: Ran 1 test in 0.574s 221: 221: OK 221: 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) 177: 73 ( -1.977, -8.183, -0.263) ( -1.974, -8.169, -0.260) ( 0.12, 0.17, 0.07) 177: bond ( 0.203, -1.906, 0.142) ( 0.203, -1.892, 0.142) ( 0.00, 0.73, 0.00) 177: angle ( 11.906, 0.081, -15.902) ( 11.908, 0.081, -15.899) ( 0.02, 0.00, 0.02) 177: torsion ( -0.518, -0.066, -0.135) ( -0.518, -0.066, -0.135) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.619, -6.139, 15.500) (-13.619, -6.139, 15.500) ( 0.00, 0.00, 0.00) 177: electro ( 0.052, -0.154, 0.131) ( 0.052, -0.154, 0.131) ( 0.00, 0.00, 0.00) 177: 74 ( -9.261, 1.471, -4.775) ( -9.256, 1.473, -4.764) ( 0.06, 0.14, 0.21) 177: bond ( -3.300, -2.275, -4.913) ( -3.296, -2.273, -4.904) ( 0.13, 0.09, 0.19) 177: angle ( -0.706, -0.289, 0.607) ( -0.705, -0.289, 0.608) ( 0.08, 0.01, 0.05) 177: torsion ( -2.796, 5.459, -0.652) ( -2.796, 5.459, -0.652) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -2.459, -1.424, 0.183) ( -2.459, -1.424, 0.183) ( 0.00, 0.00, 0.00) 177: ok 22 # gradients 177: ok 23 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (243.435, -129.883, 97.853) (243.468, -129.847, 97.862) ( 0.01, 0.03, 0.01) 177: bond ( 13.714, -161.918, 57.015) ( 13.737, -161.892, 57.019) ( 0.16, 0.02, 0.01) 177: angle (241.825, 42.374, 40.057) (241.835, 42.383, 40.058) ( 0.00, 0.02, 0.00) 177: torsion ( 1.708, -1.592, 0.535) ( 1.708, -1.591, 0.539) ( 0.03, 0.05, 0.24) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.823, -7.893, -0.106) (-14.823, -7.893, -0.106) ( 0.00, 0.00, 0.00) 177: electro ( 1.012, -0.854, 0.352) ( 1.012, -0.854, 0.352) ( 0.00, 0.00, 0.00) 177: 2 (-213.165, 239.894, -122.837) (-213.131, 239.930, -122.828) ( 0.02, 0.01, 0.01) 177: bond ( 41.916, 143.345, -37.441) ( 41.937, 143.373, -37.437) ( 0.05, 0.02, 0.01) 177: angle (-253.888, 71.912, -100.043) (-253.878, 71.918, -100.043) ( 0.00, 0.01, 0.00) 177: torsion ( -6.134, 7.270, 24.251) ( -6.134, 7.271, 24.255) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.565, 18.251, -9.760) ( 5.566, 18.252, -9.761) ( 0.02, 0.00, 0.00) 177: electro ( -0.624, -0.884, 0.157) ( -0.624, -0.884, 0.157) ( 0.00, 0.00, 0.00) 177: 3 (-150.025, 122.428, -24.536) (-149.990, 122.475, -24.531) ( 0.02, 0.04, 0.02) 177: bond (-100.738, 108.256, -17.186) (-100.713, 108.294, -17.185) ( 0.02, 0.04, 0.01) 177: angle (-47.166, 14.804, -4.640) (-47.156, 14.813, -4.640) ( 0.02, 0.06, 0.02) 177: torsion ( -1.343, 3.194, -3.831) ( -1.343, 3.194, -3.828) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.737, 0.521, -2.281) ( -6.737, 0.521, -2.281) ( 0.00, 0.01, 0.00) 177: electro ( 5.959, -4.347, 3.403) ( 5.959, -4.347, 3.403) ( 0.00, 0.00, 0.00) 177: 4 ( 9.643, -88.299, 28.696) ( 9.675, -88.259, 28.708) ( 0.33, 0.05, 0.04) 177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) 177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) 177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) 177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) 177: 5 (-20.852, 34.625, -37.259) (-20.847, 34.648, -37.253) ( 0.02, 0.07, 0.01) 177: bond ( 1.606, 57.568, -25.196) ( 1.606, 57.591, -25.191) ( 0.02, 0.04, 0.02) 177: angle (-24.563, -1.326, -4.597) (-24.559, -1.326, -4.597) ( 0.02, 0.00, 0.01) 177: torsion ( 3.709, -8.418, -19.008) ( 3.709, -8.418, -19.008) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.625, -10.274, 7.171) (-12.624, -10.274, 7.171) ( 0.01, 0.00, 0.00) 177: electro ( 11.021, -2.925, 4.371) ( 11.021, -2.925, 4.371) ( 0.00, 0.00, 0.00) 177: 6 (-387.995, 95.745, -78.809) (-387.959, 95.780, -78.800) ( 0.01, 0.04, 0.01) 177: bond (-170.923, 156.286, -74.681) (-170.899, 156.312, -74.678) ( 0.01, 0.02, 0.00) 177: angle (-219.890, -40.280, -20.904) (-219.880, -40.272, -20.903) ( 0.00, 0.02, 0.00) 177: torsion ( -1.343, 3.083, 6.957) ( -1.343, 3.084, 6.962) ( 0.00, 0.02, 0.06) 177: oop ( -0.005, 0.013, 0.040) ( -0.005, 0.013, 0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 3.646, -22.596, 9.528) ( 3.647, -22.596, 9.528) ( 0.03, 0.00, 0.00) 177: electro ( 0.521, -0.761, 0.251) ( 0.521, -0.761, 0.251) ( 0.00, 0.00, 0.00) 177: 7 (173.034, -205.670, 88.803) (173.075, -205.632, 88.813) ( 0.02, 0.02, 0.01) 177: bond (-30.994, 23.260, -12.018) (-30.963, 23.288, -12.014) ( 0.10, 0.12, 0.04) 177: angle (209.295, -246.958, 102.767) (209.304, -246.949, 102.766) ( 0.00, 0.00, 0.00) 177: torsion ( -0.848, 0.390, 3.384) ( -0.847, 0.391, 3.389) ( 0.01, 0.02, 0.16) 177: oop ( -0.064, 0.173, 0.491) ( -0.064, 0.173, 0.491) ( 0.00, 0.00, 0.00) 177: vdw ( -5.122, 18.379, -6.122) ( -5.121, 18.379, -6.122) ( 0.02, 0.00, 0.00) 177: electro ( 0.767, -0.914, 0.302) ( 0.767, -0.914, 0.302) ( 0.00, 0.00, 0.00) 177: 8 (176.395, 20.267, 22.152) (176.428, 20.297, 22.159) ( 0.02, 0.15, 0.03) 177: bond (126.293, -50.819, 33.089) (126.321, -50.798, 33.091) ( 0.02, 0.04, 0.01) 177: angle ( 34.480, 88.092, -24.751) ( 34.485, 88.100, -24.750) ( 0.01, 0.01, 0.00) 177: torsion ( -0.863, 2.056, 6.381) ( -0.863, 2.057, 6.384) ( 0.00, 0.02, 0.05) 177: oop ( 0.045, -0.120, -0.365) ( 0.045, -0.120, -0.364) ( 0.00, 0.00, 0.02) 177: vdw ( 16.167, -19.067, 7.814) ( 16.168, -19.066, 7.814) ( 0.00, 0.00, 0.00) 177: electro ( 0.272, 0.124, -0.016) ( 0.272, 0.124, -0.016) ( 0.00, 0.00, 0.00) 177: 9 (239.894, -72.401, -15.239) (239.924, -72.370, -15.231) ( 0.01, 0.04, 0.05) 177: bond (123.035, -74.312, 32.669) (123.062, -74.290, 32.673) ( 0.02, 0.03, 0.01) 177: angle (106.566, -15.151, -14.452) (106.568, -15.143, -14.450) ( 0.00, 0.05, 0.01) 177: torsion ( 4.251, -6.973, -25.732) ( 4.251, -6.973, -25.729) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.962, 16.449, -7.787) ( -0.962, 16.450, -7.787) ( 0.01, 0.00, 0.00) 177: electro ( 7.003, 7.586, 0.063) ( 7.003, 7.586, 0.063) ( 0.00, 0.00, 0.00) 177: 10 (-213.303, 251.697, -120.074) (-213.267, 251.729, -120.066) ( 0.02, 0.01, 0.01) 177: bond (-198.774, -33.489, -14.358) (-198.745, -33.469, -14.355) ( 0.01, 0.06, 0.02) 177: angle (-15.676, 272.089, -97.794) (-15.670, 272.098, -97.793) ( 0.04, 0.00, 0.00) 177: torsion ( -0.557, 1.730, 5.848) ( -0.557, 1.730, 5.851) ( 0.00, 0.03, 0.06) 177: oop ( 0.191, -0.578, -1.569) ( 0.191, -0.578, -1.569) ( 0.00, 0.00, 0.04) 177: vdw ( 1.608, 11.677, -12.164) ( 1.609, 11.678, -12.164) ( 0.03, 0.01, 0.00) 177: electro ( -0.095, 0.269, -0.036) ( -0.095, 0.269, -0.036) ( 0.00, 0.00, 0.00) 177: 11 ( 91.395, -97.429, 11.923) ( 91.433, -97.396, 11.930) ( 0.04, 0.03, 0.06) 177: bond (205.126, -17.769, 30.132) (205.153, -17.743, 30.136) ( 0.01, 0.15, 0.01) 177: angle (-127.916, -87.978, -9.803) (-127.906, -87.973, -9.802) ( 0.01, 0.01, 0.01) 177: torsion ( -0.628, 0.279, -5.824) ( -0.628, 0.280, -5.821) ( 0.01, 0.01, 0.05) 177: oop ( -0.028, 0.097, 0.238) ( -0.028, 0.097, 0.238) ( 0.00, 0.00, 0.00) 177: vdw ( 14.867, 8.063, -2.849) ( 14.868, 8.063, -2.849) ( 0.00, 0.00, 0.00) 177: electro ( -0.027, -0.120, 0.028) ( -0.027, -0.120, 0.028) ( 0.00, 0.00, 0.00) 177: 12 ( -9.502, -5.347, 2.856) ( -9.497, -5.334, 2.859) ( 0.04, 0.24, 0.10) 177: bond ( -0.172, -3.228, 1.215) ( -0.171, -3.216, 1.217) ( 0.00, 0.39, 0.15) 177: angle (-17.373, 0.415, -1.350) (-17.370, 0.415, -1.350) ( 0.02, 0.00, 0.01) 177: torsion ( -0.986, 2.554, 6.610) ( -0.986, 2.555, 6.611) ( 0.00, 0.00, 0.01) 177: oop ( -0.068, 0.230, 0.598) ( -0.068, 0.230, 0.598) ( 0.00, 0.00, 0.01) 177: vdw ( 8.319, -3.681, -4.283) ( 8.320, -3.681, -4.283) ( 0.01, 0.00, 0.00) 177: electro ( 0.778, -1.637, 0.066) ( 0.778, -1.637, 0.066) ( 0.00, 0.00, 0.00) 177: 13 ( 35.280, -2.720, 5.343) ( 35.316, -2.686, 5.352) ( 0.10, 1.28, 0.16) 177: bond (-17.572, 68.840, -24.748) (-17.546, 68.867, -24.745) ( 0.15, 0.04, 0.01) 177: angle ( 53.028, -48.241, 22.126) ( 53.038, -48.234, 22.127) ( 0.02, 0.02, 0.00) 177: torsion ( 0.215, -1.026, -3.228) ( 0.215, -1.025, -3.224) ( 0.00, 0.04, 0.12) 177: oop ( -0.098, 0.247, 0.753) ( -0.098, 0.247, 0.754) ( 0.00, 0.00, 0.05) 177: vdw ( 4.357, -19.538, 9.903) ( 4.358, -19.538, 9.903) ( 0.02, 0.00, 0.00) 177: electro ( -4.650, -3.002, 0.537) ( -4.650, -3.002, 0.537) ( 0.00, 0.00, 0.00) 177: 14 ( 4.875, -2.048, 1.248) ( 4.878, -2.035, 1.250) ( 0.05, 0.64, 0.17) 177: bond ( -0.012, -0.862, 0.280) ( -0.012, -0.849, 0.281) ( 0.00, 1.12, 0.04) 177: angle ( -5.352, -0.132, -0.628) ( -5.350, -0.132, -0.628) ( 0.03, 0.00, 0.00) 177: torsion ( -0.024, 0.064, 0.192) ( -0.024, 0.064, 0.193) ( 0.00, 0.00, 0.01) 177: oop ( -0.006, 0.017, 0.051) ( -0.006, 0.017, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 11.767, -1.427, 1.446) ( 11.768, -1.427, 1.446) ( 0.00, 0.00, 0.00) 177: electro ( -1.497, 0.293, -0.093) ( -1.497, 0.293, -0.093) ( 0.00, 0.00, 0.00) 177: 15 (-29.961, -53.287, 21.519) (-29.949, -53.279, 21.521) ( 0.04, 0.01, 0.01) 177: bond ( 5.687, -3.544, 1.953) ( 5.698, -3.540, 1.954) ( 0.18, 0.11, 0.06) 177: angle ( 17.524, 24.913, -5.968) ( 17.525, 24.915, -5.968) ( 0.01, 0.01, 0.00) 177: torsion ( 0.283, -0.691, -2.078) ( 0.283, -0.691, -2.077) ( 0.00, 0.01, 0.04) 177: oop ( 0.033, -0.079, -0.240) ( 0.033, -0.079, -0.240) ( 0.00, 0.00, 0.00) 177: vdw (-55.285, -74.520, 28.523) (-55.284, -74.518, 28.523) ( 0.00, 0.00, 0.00) 177: electro ( 1.796, 0.634, -0.671) ( 1.796, 0.634, -0.671) ( 0.00, 0.00, 0.00) 177: 16 (-93.458, -78.831, 108.133) (-93.427, -78.805, 108.145) ( 0.03, 0.03, 0.01) 177: bond (-86.251, -62.985, 59.792) (-86.227, -62.966, 59.798) ( 0.03, 0.03, 0.01) 177: angle ( -0.284, -9.354, 55.228) ( -0.278, -9.346, 55.233) ( 0.19, 0.08, 0.01) 177: torsion ( 4.732, -8.367, -0.701) ( 4.732, -8.367, -0.701) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.001, -3.425, -2.168) ( -9.000, -3.425, -2.168) ( 0.00, 0.01, 0.00) 177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00) 177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03) 177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06) 177: angle (-30.431, 50.753, 66.157) (-30.424, 50.763, 66.167) ( 0.02, 0.02, 0.01) 177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.500, 10.680, -5.146) (-14.499, 10.680, -5.146) ( 0.00, 0.00, 0.00) 177: electro ( -0.274, 0.538, -0.223) ( -0.274, 0.538, -0.223) ( 0.00, 0.00, 0.00) 177: 18 ( 18.743, 7.225, 1.367) ( 18.754, 7.232, 1.371) ( 0.06, 0.09, 0.24) 177: bond ( 9.683, -6.296, 4.710) ( 9.691, -6.292, 4.713) ( 0.09, 0.06, 0.05) 177: angle ( 5.877, 8.285, -1.025) ( 5.878, 8.287, -1.024) ( 0.02, 0.03, 0.02) 177: torsion ( -0.696, 0.896, 2.626) ( -0.696, 0.896, 2.627) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.432, 9.448, -6.296) ( 9.433, 9.448, -6.296) ( 0.00, 0.01, 0.00) 177: electro ( -5.553, -5.108, 1.352) ( -5.553, -5.108, 1.352) ( 0.00, 0.00, 0.00) 177: 19 ( 31.262, -3.433, -23.037) ( 31.290, -3.405, -23.010) ( 0.09, 0.81, 0.12) 177: bond ( 16.659, -41.413, -39.745) ( 16.677, -41.394, -39.726) ( 0.11, 0.05, 0.05) 177: angle ( 28.813, 16.760, 6.269) ( 28.822, 16.768, 6.277) ( 0.03, 0.05, 0.12) 177: torsion ( -4.337, 6.828, -5.077) ( -4.337, 6.828, -5.077) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.694, 14.431, 15.138) ( -9.693, 14.431, 15.138) ( 0.01, 0.00, 0.00) 177: electro ( -0.179, -0.038, 0.379) ( -0.179, -0.038, 0.379) ( 0.00, 0.00, 0.00) 177: 20 ( 34.360, 72.561, -31.770) ( 34.388, 72.590, -31.743) ( 0.08, 0.04, 0.08) 177: bond (-32.639, 38.555, -3.353) (-32.621, 38.574, -3.334) ( 0.06, 0.05, 0.56) 177: angle ( 15.456, 2.881, -6.003) ( 15.465, 2.891, -5.996) ( 0.06, 0.32, 0.13) 177: torsion ( 1.494, -0.570, 7.900) ( 1.494, -0.570, 7.900) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 50.194, 32.876, -30.506) ( 50.194, 32.877, -30.505) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, -1.181, 0.192) ( -0.145, -1.181, 0.192) ( 0.00, 0.00, 0.00) 177: 21 ( 1.450, -13.355, -5.871) ( 1.461, -13.349, -5.869) ( 0.73, 0.05, 0.04) 177: bond ( 6.671, -4.488, 0.587) ( 6.681, -4.484, 0.587) ( 0.14, 0.10, 0.01) 177: angle (-10.824, -17.938, -13.829) (-10.823, -17.936, -13.827) ( 0.01, 0.01, 0.02) 177: torsion ( 0.092, 0.258, 0.924) ( 0.092, 0.258, 0.924) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.370, 8.090, 5.502) ( 5.371, 8.090, 5.502) ( 0.00, 0.00, 0.00) 177: electro ( 0.140, 0.723, 0.945) ( 0.140, 0.723, 0.945) ( 0.00, 0.00, 0.00) 177: 22 ( 5.351, 0.480, -12.277) ( 5.353, 0.484, -12.264) ( 0.04, 0.18, 0.11) 177: bond ( -1.188, 4.315, -13.803) ( -1.188, 4.316, -13.790) ( 0.01, 0.03, 0.09) 177: angle ( 6.627, -4.394, -1.946) ( 6.629, -4.392, -1.946) ( 0.03, 0.05, 0.01) 177: torsion ( 0.961, -1.516, -0.557) ( 0.961, -1.516, -0.557) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.463, 1.716, 3.044) ( -1.463, 1.716, 3.044) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.359, 0.986) ( 0.414, 0.359, 0.986) ( 0.00, 0.00, 0.00) 177: 23 ( -9.348, 66.052, 6.198) ( -9.321, 66.080, 6.225) ( 0.29, 0.04, 0.42) 177: bond (-15.976, -14.308, 0.725) (-15.958, -14.290, 0.743) ( 0.12, 0.12, 1.33) 177: angle ( 7.263, 52.187, 0.459) ( 7.272, 52.196, 0.467) ( 0.12, 0.02, 0.34) 177: torsion ( 1.357, 4.220, -1.018) ( 1.357, 4.220, -1.017) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 204/229 Test #221: pytest_pdbformat ................. Passed 1.40 sec test 224 Start 224: pybindtest__pybel 224: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" 224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 224: Test timeout computed to be: 1500 177: vdw ( -2.052, 23.747, 5.943) ( -2.052, 23.748, 5.943) ( 0.00, 0.00, 0.00) 177: electro ( 0.060, 0.205, 0.089) ( 0.060, 0.205, 0.089) ( 0.00, 0.00, 0.00) 177: 24 ( -3.458, 6.379, 4.175) ( -3.455, 6.388, 4.182) ( 0.08, 0.14, 0.18) 177: bond ( 0.248, 7.426, 6.618) ( 0.248, 7.434, 6.624) ( 0.00, 0.11, 0.09) 177: angle (-12.472, -2.222, 2.957) (-12.469, -2.221, 2.959) ( 0.02, 0.04, 0.04) 177: torsion ( 0.579, -0.504, 0.544) ( 0.579, -0.504, 0.544) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.907, 3.337, -6.670) ( 7.908, 3.337, -6.670) ( 0.00, 0.00, 0.00) 177: electro ( 0.279, -1.658, 0.725) ( 0.279, -1.658, 0.725) ( 0.00, 0.00, 0.00) 177: 25 ( 47.600, -21.511, -33.250) ( 47.628, -21.483, -33.223) ( 0.06, 0.13, 0.08) 177: bond (-16.280, -4.390, 5.193) (-16.262, -4.372, 5.211) ( 0.11, 0.42, 0.35) 177: angle ( 40.624, -7.126, -26.096) ( 40.633, -7.117, -26.088) ( 0.02, 0.12, 0.03) 177: torsion ( 3.611, 0.746, -2.747) ( 3.611, 0.746, -2.747) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.431, -10.560, -9.544) ( 19.431, -10.560, -9.543) ( 0.00, 0.00, 0.00) 177: electro ( 0.215, -0.181, -0.055) ( 0.215, -0.181, -0.055) ( 0.00, 0.00, 0.00) 177: 26 ( 5.897, 17.008, -6.176) ( 5.900, 17.013, -6.164) ( 0.06, 0.03, 0.19) 177: bond ( -2.112, 4.629, -11.095) ( -2.112, 4.631, -11.083) ( 0.02, 0.04, 0.10) 177: angle (-11.054, -0.117, 2.057) (-11.051, -0.115, 2.058) ( 0.02, 0.02, 0.02) 177: torsion ( -0.718, 1.139, 0.613) ( -0.718, 1.140, 0.613) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.610, 13.361, 1.940) ( 19.610, 13.361, 1.940) ( 0.00, 0.00, 0.00) 177: electro ( 0.171, -2.004, 0.309) ( 0.171, -2.004, 0.309) ( 0.00, 0.00, 0.00) 177: 27 (-46.185, -30.348, -10.099) (-46.161, -30.324, -10.085) ( 0.05, 0.08, 0.13) 177: bond ( -9.157, -5.246, -10.804) ( -9.139, -5.228, -10.797) ( 0.20, 0.34, 0.06) 177: angle (-45.617, -31.019, -1.758) (-45.611, -31.014, -1.751) ( 0.01, 0.02, 0.35) 177: torsion ( -5.884, -3.666, -0.502) ( -5.884, -3.666, -0.501) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.543, 7.362, 1.613) ( 12.543, 7.362, 1.613) ( 0.00, 0.00, 0.00) 177: electro ( 1.930, 2.221, 1.352) ( 1.930, 2.221, 1.352) ( 0.00, 0.00, 0.00) 177: 28 ( -0.909, -12.252, 5.767) ( -0.906, -12.248, 5.779) ( 0.28, 0.03, 0.21) 177: bond ( 1.926, -4.995, 11.194) ( 1.926, -4.992, 11.206) ( 0.02, 0.05, 0.10) 177: angle ( -0.582, -7.258, -3.133) ( -0.579, -7.256, -3.133) ( 0.15, 0.02, 0.01) 177: torsion ( -0.574, -4.249, -1.795) ( -0.574, -4.249, -1.795) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.864, 3.876, -0.368) ( -0.864, 3.876, -0.368) ( 0.00, 0.00, 0.00) 177: electro ( -0.815, 0.373, -0.131) ( -0.815, 0.373, -0.131) ( 0.00, 0.00, 0.00) 177: 29 ( -1.215, -6.423, -1.688) ( -1.213, -6.414, -1.680) ( 0.23, 0.14, 0.43) 177: bond ( -0.358, -5.027, -4.340) ( -0.358, -5.019, -4.334) ( 0.00, 0.16, 0.14) 177: angle ( -0.867, -3.780, 4.445) ( -0.864, -3.779, 4.447) ( 0.23, 0.02, 0.03) 177: torsion ( 0.009, 1.724, -1.997) ( 0.009, 1.724, -1.997) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00) 177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdg_ab8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe5_5fe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe6_5fp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xfg_hga.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgi_nst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgj_htc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh0_aao.sdf 177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00) 177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05) 177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.142, 0.376, -0.048) ( 0.142, 0.376, -0.048) ( 0.00, 0.00, 0.00) 177: electro ( 0.286, -1.007, -0.241) ( 0.286, -1.007, -0.241) ( 0.00, 0.00, 0.00) 177: 31 ( -8.087, -2.126, 10.829) ( -8.084, -2.122, 10.842) ( 0.03, 0.18, 0.12) 177: bond ( 1.295, -3.749, 11.836) ( 1.296, -3.748, 11.849) ( 0.02, 0.04, 0.11) 177: angle ( -7.992, 2.748, 1.743) ( -7.990, 2.750, 1.744) ( 0.03, 0.08, 0.01) 177: torsion ( -3.829, 1.331, 0.840) ( -3.829, 1.331, 0.840) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.640, -1.381, -2.928) ( 2.640, -1.381, -2.928) ( 0.00, 0.00, 0.00) 177: electro ( -0.202, -1.073, -0.663) ( -0.202, -1.073, -0.663) ( 0.00, 0.00, 0.00) 177: 32 ( 3.782, -2.362, 12.697) ( 3.792, -2.354, 12.701) ( 0.25, 0.34, 0.03) 177: bond ( -2.410, -2.075, 1.208) ( -2.402, -2.069, 1.210) ( 0.34, 0.30, 0.17) 177: angle ( 2.377, 0.318, 5.268) ( 2.378, 0.320, 5.269) ( 0.04, 0.06, 0.02) 177: torsion ( 3.459, -0.401, 6.184) ( 3.460, -0.401, 6.184) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.196, -0.114, -0.019) ( -0.196, -0.114, -0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.552, -0.089, 0.057) ( 0.552, -0.089, 0.057) ( 0.00, 0.00, 0.00) 177: 33 ( 14.707, 15.392, 24.561) ( 14.712, 15.418, 24.561) ( 0.03, 0.17, 0.00) 177: bond ( 2.460, 14.832, -0.289) ( 2.461, 14.859, -0.288) ( 0.03, 0.18, 0.00) 177: angle ( 44.102, -7.196, 5.657) ( 44.106, -7.196, 5.657) ( 0.01, 0.00, 0.00) 177: torsion ( -3.348, 1.119, 29.067) ( -3.348, 1.119, 29.067) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.195, -1.613, -5.003) (-13.195, -1.613, -5.003) ( 0.00, 0.00, 0.00) 177: electro (-15.312, 8.249, -4.872) (-15.312, 8.249, -4.872) ( 0.00, 0.00, 0.00) 177: 34 ( 90.156, -169.662, 6.911) ( 90.180, -169.641, 6.913) ( 0.03, 0.01, 0.03) 177: bond (113.119, -119.745, 19.428) (113.140, -119.731, 19.429) ( 0.02, 0.01, 0.01) 177: angle ( 20.434, -27.807, 4.485) ( 20.435, -27.801, 4.485) ( 0.01, 0.02, 0.01) 177: torsion ( 2.332, -0.887, -19.412) ( 2.332, -0.887, -19.411) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-42.736, -28.761, 6.436) (-42.735, -28.761, 6.436) ( 0.00, 0.00, 0.00) 177: electro ( -2.992, 7.539, -4.026) ( -2.992, 7.539, -4.026) ( 0.00, 0.00, 0.00) 177: 35 ( 2.054, 31.026, -2.404) ( 2.065, 31.033, -2.403) ( 0.51, 0.02, 0.03) 177: bond ( 17.628, 13.996, 1.112) ( 17.637, 14.002, 1.112) ( 0.05, 0.04, 0.01) 177: angle (-21.183, 26.990, -3.906) (-21.182, 26.991, -3.906) ( 0.00, 0.00, 0.00) 177: torsion ( 0.171, -0.091, -1.558) ( 0.171, -0.091, -1.558) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( 5.438, -9.868, 1.948) ( 5.438, -9.868, 1.948) ( 0.00, 0.00, 0.00) 177: 36 ( 19.874, -0.962, -15.567) ( 19.910, -0.941, -15.541) ( 0.18, 2.01, 0.17) 177: bond ( 20.777, -25.063, -11.073) ( 20.805, -25.050, -11.056) ( 0.13, 0.05, 0.15) 177: angle ( 2.785, 15.055, -3.975) ( 2.794, 15.063, -3.965) ( 0.31, 0.06, 0.25) 177: torsion ( -5.968, 1.304, -1.007) ( -5.968, 1.303, -1.007) ( 0.00, 0.03, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh4_r69.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh5_r68.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh6_r94.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh7_r96.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh8_r55.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xi2_cb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xij_the.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xiv_rb2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xka_4pp.sdf 224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.063, 8.544, 0.466) ( 2.063, 8.544, 0.466) ( 0.00, 0.00, 0.00) 177: electro ( 0.216, -0.802, 0.022) ( 0.216, -0.802, 0.022) ( 0.00, 0.00, 0.00) 177: 37 ( -5.930, -4.258, -25.737) ( -5.904, -4.232, -25.705) ( 0.43, 0.61, 0.13) 177: bond ( -2.461, -26.438, -16.460) ( -2.444, -26.421, -16.438) ( 0.72, 0.07, 0.13) 177: angle ( -1.129, 12.699, -13.147) ( -1.122, 12.708, -13.137) ( 0.68, 0.07, 0.08) 177: torsion ( 4.307, 3.398, 2.906) ( 4.307, 3.398, 2.906) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.798, 6.828, 1.015) ( -6.798, 6.828, 1.015) ( 0.00, 0.00, 0.00) 177: electro ( 0.152, -0.745, -0.051) ( 0.152, -0.745, -0.051) ( 0.00, 0.00, 0.00) 177: 38 ( 1.190, 5.045, -6.234) ( 1.194, 5.051, -6.225) ( 0.39, 0.12, 0.13) 177: bond ( -2.309, 4.051, -4.780) ( -2.307, 4.057, -4.773) ( 0.07, 0.13, 0.15) 177: angle ( 1.551, 1.029, 0.123) ( 1.554, 1.029, 0.124) ( 0.19, 0.07, 0.01) 177: torsion ( 3.107, -0.067, -1.559) ( 3.106, -0.067, -1.559) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.931, -0.156, 0.009) ( -0.931, -0.156, 0.009) ( 0.00, 0.00, 0.00) 177: electro ( -0.227, 0.189, -0.027) ( -0.227, 0.189, -0.027) ( 0.00, 0.00, 0.00) 177: 39 ( -2.417, -7.673, 6.179) ( -2.408, -7.670, 6.186) ( 0.35, 0.04, 0.13) 177: bond ( -4.552, -1.713, 4.541) ( -4.546, -1.712, 4.548) ( 0.15, 0.05, 0.15) 177: angle ( 1.497, -7.841, -1.454) ( 1.498, -7.839, -1.453) ( 0.12, 0.02, 0.08) 177: torsion ( 2.759, -1.370, 2.242) ( 2.759, -1.370, 2.242) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.001, 3.070, 0.732) ( -2.001, 3.070, 0.732) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.181, 0.117) ( -0.119, 0.181, 0.117) ( 0.00, 0.00, 0.00) 177: 40 ( 2.495, 5.396, -5.771) ( 2.500, 5.404, -5.765) ( 0.21, 0.15, 0.09) 177: bond ( 3.908, 5.356, -3.020) ( 3.913, 5.364, -3.017) ( 0.11, 0.15, 0.08) 177: angle ( -1.013, 0.507, -0.412) ( -1.012, 0.508, -0.409) ( 0.12, 0.03, 0.12) 177: torsion ( -1.277, -0.746, -2.982) ( -1.277, -0.746, -2.982) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.905, 0.007, 0.589) ( 0.905, 0.007, 0.589) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, 0.272, 0.054) ( -0.029, 0.272, 0.054) ( 0.00, 0.00, 0.00) 177: 41 ( -0.002, -4.405, 6.787) ( 0.000, -4.402, 6.801) ( 0.00, 0.06, 0.20) 177: bond ( 1.119, -0.900, 5.841) ( 1.120, -0.900, 5.855) ( 0.04, 0.03, 0.23) 177: angle ( 0.861, -2.684, -0.577) ( 0.863, -2.682, -0.577) ( 0.19, 0.09, 0.00) 177: torsion ( -2.950, -2.613, 0.162) ( -2.950, -2.613, 0.162) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.125, 1.757, 1.262) ( 1.125, 1.757, 1.262) ( 0.00, 0.00, 0.00) 177: electro ( -0.157, 0.035, 0.098) ( -0.157, 0.035, 0.098) ( 0.00, 0.00, 0.00) 177: 42 ( 8.231, -46.377, 3.047) ( 8.233, -46.373, 3.061) ( 0.03, 0.01, 0.43) 177: bond ( -1.187, -0.100, 3.673) ( -1.186, -0.100, 3.686) ( 0.12, 0.00, 0.36) 177: angle ( 9.928, -50.673, 1.815) ( 9.929, -50.669, 1.815) ( 0.01, 0.01, 0.00) 177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xkx_imk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl2_189.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl5_190.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl8_ocb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xli_glt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlm_xyl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlr_vnl.sdf 177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00) 177: ok 24 # gradients 177: ok 25 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 15.644, 125.382, 8.490) ( 15.677, 125.410, 8.493) ( 0.22, 0.02, 0.04) 177: bond ( 17.373, 73.022, 6.267) ( 17.401, 73.042, 6.267) ( 0.16, 0.03, 0.01) 177: angle ( -2.709, 52.504, 2.697) ( -2.703, 52.513, 2.697) ( 0.24, 0.02, 0.00) 177: torsion ( 0.078, 0.026, -0.588) ( 0.078, 0.026, -0.585) ( 0.00, 0.00, 0.19) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.913, -0.143, 0.026) ( 0.913, -0.143, 0.026) ( 0.00, 0.00, 0.00) 177: electro ( -0.012, -0.028, 0.089) ( -0.012, -0.028, 0.089) ( 0.00, 0.00, 0.00) 177: 2 ( 3.413, 2.349, 0.643) ( 3.448, 2.385, 0.649) ( 1.02, 1.53, 0.40) 177: bond (-27.832, -25.792, -4.889) (-27.806, -25.765, -4.889) ( 0.09, 0.10, 0.01) 177: angle ( 31.946, 28.998, 6.175) ( 31.954, 29.007, 6.174) ( 0.03, 0.03, 0.00) 177: torsion ( 0.090, 0.043, -0.861) ( 0.090, 0.043, -0.855) ( 0.00, 0.00, 0.50) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.935, -0.767, -0.059) ( -0.935, -0.767, -0.059) ( 0.01, 0.00, 0.00) 177: electro ( 0.144, -0.132, 0.277) ( 0.144, -0.132, 0.277) ( 0.00, 0.00, 0.00) 177: 3 (-60.076, -124.122, -11.442) (-60.041, -124.085, -11.437) ( 0.06, 0.03, 0.05) 177: bond ( -2.236, -32.032, -2.221) ( -2.211, -32.005, -2.221) ( 1.13, 0.08, 0.03) 177: angle (-35.495, -109.358, -13.161) (-35.486, -109.349, -13.161) ( 0.03, 0.01, 0.00) 177: torsion ( -0.728, -0.150, 6.625) ( -0.728, -0.150, 6.629) ( 0.01, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.763, 17.707, -2.867) (-21.763, 17.708, -2.867) ( 0.00, 0.00, 0.00) 177: electro ( 0.146, -0.289, 0.182) ( 0.146, -0.289, 0.182) ( 0.00, 0.00, 0.00) 177: 4 ( 69.645, 38.599, 20.809) ( 69.675, 38.633, 20.812) ( 0.04, 0.09, 0.02) 177: bond ( 80.610, 67.321, 13.988) ( 80.629, 67.349, 13.988) ( 0.02, 0.04, 0.00) 177: angle ( 13.985, -19.121, 10.319) ( 13.995, -19.114, 10.320) ( 0.07, 0.04, 0.01) 177: torsion ( -0.030, -0.023, -5.570) ( -0.030, -0.023, -5.568) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-24.861, -9.584, 2.033) (-24.861, -9.584, 2.033) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, 0.005, 0.038) ( -0.058, 0.005, 0.038) ( 0.00, 0.00, 0.00) 177: 5 (-65.626, 46.637, -7.647) (-65.598, 46.667, -7.621) ( 0.04, 0.06, 0.35) 177: bond ( 38.092, -28.282, -8.383) ( 38.111, -28.263, -8.364) ( 0.05, 0.07, 0.22) 177: angle (-83.340, 67.151, -0.747) (-83.331, 67.161, -0.740) ( 0.01, 0.02, 0.49) 177: torsion ( -0.408, 0.323, -5.983) ( -0.408, 0.323, -5.982) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.691, 6.854, 8.178) (-20.690, 6.854, 8.178) ( 0.00, 0.01, 0.00) 177: electro ( 0.721, 0.593, -0.712) ( 0.721, 0.593, -0.712) ( 0.00, 0.00, 0.00) 177: 6 (-84.995, -79.051, -15.103) (-84.981, -79.036, -15.103) ( 0.02, 0.02, 0.00) 177: bond (-74.810, -76.213, -12.570) (-74.799, -76.202, -12.571) ( 0.02, 0.01, 0.00) 177: angle ( -9.506, -4.523, -1.871) ( -9.504, -4.519, -1.871) ( 0.02, 0.07, 0.00) 177: torsion ( 0.115, 0.059, -0.989) ( 0.115, 0.059, -0.989) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.736, 1.636, -0.101) ( -0.735, 1.636, -0.101) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.011, 0.428) ( -0.058, -0.011, 0.428) ( 0.00, 0.00, 0.00) 177: 7 ( 40.249, 17.933, 48.945) ( 40.274, 17.958, 48.958) ( 0.06, 0.14, 0.03) 177: bond ( 40.914, 20.980, 56.184) ( 40.932, 20.998, 56.189) ( 0.04, 0.09, 0.01) 177: angle (-15.006, 10.514, -13.322) (-14.999, 10.520, -13.316) ( 0.04, 0.06, 0.05) 177: torsion ( 2.866, -3.976, -5.494) ( 2.866, -3.976, -5.493) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 16.577, -2.819, 10.063) ( 16.578, -2.819, 10.063) ( 0.00, 0.01, 0.00) 177: electro ( -5.103, -6.765, 1.515) ( -5.103, -6.765, 1.515) ( 0.00, 0.00, 0.00) 177: 8 ( 12.564, -6.466, 0.379) ( 12.567, -6.454, 0.384) ( 0.02, 0.18, 0.18) 177: bond ( -0.079, -3.442, 1.689) ( -0.079, -3.431, 1.692) ( 0.00, 0.33, 0.16) 177: angle ( 28.794, -4.274, -7.318) ( 28.796, -4.274, -7.316) ( 0.01, 0.01, 0.03) 177: torsion ( 0.796, 0.380, 0.808) ( 0.796, 0.380, 0.808) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.254, 0.282, 7.059) (-17.253, 0.282, 7.059) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.588, -1.858) ( 0.307, 0.588, -1.858) ( 0.00, 0.00, 0.00) 177: 9 ( 11.619, -5.680, -13.501) ( 11.622, -5.677, -13.487) ( 0.03, 0.05, 0.10) 177: bond ( -2.283, -2.038, -14.456) ( -2.282, -2.038, -14.442) ( 0.02, 0.02, 0.09) 177: angle ( 19.832, -7.343, -2.099) ( 19.834, -7.341, -2.099) ( 0.01, 0.03, 0.00) 177: torsion ( -0.663, -0.886, 0.230) ( -0.663, -0.885, 0.230) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.080, 3.773, 2.609) ( -4.080, 3.773, 2.609) ( 0.00, 0.00, 0.00) 177: electro ( -1.186, 0.814, 0.214) ( -1.186, 0.814, 0.214) ( 0.00, 0.00, 0.00) 177: 10 ( 23.620, -63.059, 12.308) ( 23.648, -63.031, 12.335) ( 0.12, 0.04, 0.22) 177: bond (-19.896, 28.244, -15.298) (-19.878, 28.263, -15.280) ( 0.09, 0.07, 0.12) 177: angle ( 31.272, -66.499, 22.060) ( 31.282, -66.490, 22.068) ( 0.03, 0.01, 0.03) 177: torsion ( 1.847, -0.313, 1.869) ( 1.847, -0.313, 1.869) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 10.372, -24.536, 3.728) ( 10.372, -24.536, 3.728) ( 0.01, 0.00, 0.00) 177: electro ( 0.025, 0.045, -0.052) ( 0.025, 0.045, -0.052) ( 0.00, 0.00, 0.00) 177: 11 ( 41.115, 31.887, -3.911) ( 41.142, 31.915, -3.885) ( 0.07, 0.09, 0.66) 177: bond ( 43.968, -11.102, 3.079) ( 43.986, -11.083, 3.097) ( 0.04, 0.17, 0.60) 177: angle ( -1.014, 54.715, -13.618) ( -1.005, 54.724, -13.611) ( 0.92, 0.02, 0.05) 177: torsion ( -1.031, -0.193, 8.022) ( -1.031, -0.193, 8.023) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.822, -11.659, -1.434) ( -0.822, -11.658, -1.434) ( 0.00, 0.00, 0.00) 177: electro ( 0.014, 0.126, 0.040) ( 0.014, 0.126, 0.040) ( 0.00, 0.00, 0.00) 177: 12 ( 3.568, 15.659, -4.221) ( 3.576, 15.666, -4.218) ( 0.25, 0.05, 0.08) 177: bond ( -4.418, 3.835, 1.873) ( -4.410, 3.841, 1.875) ( 0.16, 0.14, 0.07) 177: angle ( 15.924, 23.570, -10.828) ( 15.925, 23.571, -10.826) ( 0.01, 0.01, 0.02) 177: torsion ( -1.226, -2.564, 2.369) ( -1.226, -2.564, 2.369) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.828, -8.424, 2.591) ( -6.828, -8.423, 2.591) ( 0.00, 0.00, 0.00) 177: electro ( 0.116, -0.758, -0.227) ( 0.116, -0.758, -0.227) ( 0.00, 0.00, 0.00) 177: 13 ( -7.792, 7.327, -12.878) ( -7.790, 7.330, -12.864) ( 0.03, 0.04, 0.11) 177: bond ( -1.370, -1.218, -16.275) ( -1.370, -1.218, -16.261) ( 0.01, 0.01, 0.09) 177: angle ( -7.318, 10.209, -0.149) ( -7.316, 10.212, -0.149) ( 0.03, 0.02, 0.00) 177: torsion ( -1.000, 4.473, -0.251) ( -1.000, 4.473, -0.251) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.157, -5.003, 3.406) ( 2.157, -5.003, 3.406) ( 0.00, 0.00, 0.00) 177: electro ( -0.261, -1.134, 0.390) ( -0.261, -1.134, 0.390) ( 0.00, 0.00, 0.00) 177: 14 ( 1.114, 2.225, 12.550) ( 1.117, 2.229, 12.563) ( 0.24, 0.19, 0.10) 177: bond ( -0.918, 5.582, 12.387) ( -0.918, 5.584, 12.399) ( 0.01, 0.04, 0.09) 177: angle ( 4.322, -6.752, 3.360) ( 4.325, -6.750, 3.361) ( 0.06, 0.03, 0.01) 177: torsion ( -1.605, 4.216, -2.018) ( -1.605, 4.216, -2.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.450, -1.094, -1.045) ( -0.449, -1.094, -1.045) ( 0.00, 0.00, 0.00) 177: electro ( -0.235, 0.273, -0.135) ( -0.235, 0.273, -0.135) ( 0.00, 0.00, 0.00) 177: 15 ( 0.602, 4.550, -10.731) ( 0.605, 4.559, -10.723) ( 0.18, 0.19, 0.07) 177: bond ( 2.067, 8.217, -7.378) ( 2.068, 8.225, -7.372) ( 0.03, 0.09, 0.08) 177: angle ( -3.740, 0.483, -0.510) ( -3.737, 0.484, -0.509) ( 0.06, 0.05, 0.06) 177: torsion ( 2.245, -3.016, -2.735) ( 2.245, -3.016, -2.735) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.402, -1.119, 0.139) ( 0.402, -1.119, 0.139) ( 0.00, 0.00, 0.00) 177: electro ( -0.373, -0.015, -0.247) ( -0.373, -0.015, -0.247) ( 0.00, 0.00, 0.00) 177: 16 (-12.334, -24.086, -1.982) (-12.320, -24.082, -1.981) ( 0.11, 0.02, 0.05) 177: bond ( -5.657, 1.477, -0.634) ( -5.643, 1.478, -0.634) ( 0.24, 0.06, 0.01) 177: angle ( -6.330, -25.114, -2.201) ( -6.330, -25.111, -2.201) ( 0.00, 0.01, 0.00) 177: torsion ( -0.132, -0.056, 1.045) ( -0.132, -0.056, 1.045) ( 0.00, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.071, -0.141, -0.005) ( 0.072, -0.141, -0.005) ( 0.00, 0.00, 0.00) 177: electro ( -0.286, -0.251, -0.186) ( -0.286, -0.251, -0.186) ( 0.00, 0.00, 0.00) 177: 17 ( 17.663, 7.046, 3.608) ( 17.667, 7.061, 3.610) ( 0.02, 0.21, 0.04) 177: bond ( -0.471, 5.579, 0.247) ( -0.471, 5.593, 0.247) ( 0.00, 0.26, 0.00) 177: angle ( 18.656, 1.475, 2.171) ( 18.659, 1.475, 2.171) ( 0.02, 0.00, 0.00) 177: torsion ( -0.179, -0.085, 1.574) ( -0.178, -0.085, 1.575) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.455, 0.245, -0.061) ( -0.455, 0.245, -0.061) ( 0.00, 0.00, 0.00) 177: electro ( 0.112, -0.167, -0.323) ( 0.112, -0.167, -0.323) ( 0.00, 0.00, 0.00) 177: 18 (-13.242, 87.357, -29.874) (-13.213, 87.386, -29.846) ( 0.22, 0.03, 0.09) 177: bond (-34.100, 60.048, -72.323) (-34.081, 60.067, -72.305) ( 0.06, 0.03, 0.03) 177: angle ( 20.407, 22.661, 45.180) ( 20.415, 22.670, 45.189) ( 0.04, 0.04, 0.02) 177: torsion ( -1.100, -1.323, 1.620) ( -1.100, -1.322, 1.620) ( 0.03, 0.05, 0.02) 177: oop ( 0.091, 0.116, 0.000) ( 0.091, 0.116, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.333, 7.454, -6.595) ( -0.332, 7.454, -6.594) ( 0.01, 0.00, 0.00) 177: electro ( 1.794, -1.599, 2.243) ( 1.794, -1.599, 2.243) ( 0.00, 0.00, 0.00) 177: 19 ( 29.669, -31.984, -46.828) ( 29.694, -31.966, -46.791) ( 0.09, 0.06, 0.08) 177: bond ( 26.636, -22.059, -27.238) ( 26.652, -22.049, -27.209) ( 0.06, 0.05, 0.11) 177: angle ( 5.202, -28.237, -23.056) ( 5.209, -28.232, -23.047) ( 0.13, 0.02, 0.04) 177: torsion ( -1.939, -2.164, -0.218) ( -1.937, -2.161, -0.218) ( 0.09, 0.13, 0.00) 177: oop ( -0.059, -0.068, 0.005) ( -0.058, -0.068, 0.005) ( 0.00, 0.00, 0.00) 177: vdw ( -0.171, 20.586, 3.668) ( -0.170, 20.586, 3.668) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, -0.042, 0.010) ( -0.001, -0.042, 0.010) ( 0.00, 0.00, 0.00) 177: 20 ( -0.167, -60.187, 5.067) ( -0.150, -60.151, 5.095) ( 0.28, 0.06, 0.56) 177: bond (-13.335, -59.208, 11.009) (-13.323, -59.181, 11.030) ( 0.09, 0.05, 0.19) 177: angle (-17.127, -8.764, -10.876) (-17.123, -8.755, -10.870) ( 0.02, 0.10, 0.06) 177: torsion ( 0.375, -0.371, -0.858) ( 0.375, -0.371, -0.858) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.586, 9.292, 2.173) ( 22.587, 9.293, 2.173) ( 0.00, 0.00, 0.01) 177: electro ( 7.334, -1.138, 3.619) ( 7.334, -1.138, 3.619) ( 0.00, 0.00, 0.00) 177: 21 ( 4.402, -4.198, -11.567) ( 4.405, -4.195, -11.553) ( 0.07, 0.07, 0.12) 177: bond ( -0.975, -1.277, -9.190) ( -0.975, -1.276, -9.176) ( 0.02, 0.02, 0.15) 177: angle ( 11.082, -14.956, 0.902) ( 11.085, -14.954, 0.903) ( 0.02, 0.02, 0.01) 177: torsion ( -0.864, -1.105, 0.245) ( -0.864, -1.104, 0.245) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.242, 11.589, -2.591) ( -7.242, 11.589, -2.591) ( 0.01, 0.00, 0.00) 177: electro ( 2.400, 1.551, -0.934) ( 2.400, 1.551, -0.934) ( 0.00, 0.00, 0.00) 177: 22 ( -5.881, 3.913, 18.792) ( -5.855, 3.931, 18.829) ( 0.44, 0.45, 0.20) 177: bond ( 14.134, -9.305, 74.126) ( 14.151, -9.296, 74.154) ( 0.12, 0.11, 0.04) 177: angle (-12.973, 9.627, -31.669) (-12.967, 9.631, -31.661) ( 0.05, 0.04, 0.03) 177: torsion ( 1.582, 1.882, 0.008) ( 1.584, 1.886, 0.008) ( 0.12, 0.20, 0.00) 177: oop ( 0.113, 0.142, 0.000) ( 0.113, 0.142, 0.000) ( 0.00, 0.01, 0.00) 177: vdw (-10.457, 3.861, -23.405) (-10.457, 3.861, -23.404) ( 0.00, 0.01, 0.00) 177: electro ( 1.720, -2.294, -0.268) ( 1.720, -2.294, -0.268) ( 0.00, 0.00, 0.00) 177: 23 (-13.869, 8.487, 10.338) (-13.842, 8.506, 10.373) ( 0.19, 0.21, 0.34) 177: bond (-21.743, 16.102, 21.542) (-21.724, 16.113, 21.567) ( 0.09, 0.07, 0.11) 177: angle ( 6.141, -4.220, 14.969) ( 6.146, -4.217, 14.978) ( 0.08, 0.07, 0.06) 177: torsion ( -0.978, -1.333, 0.050) ( -0.976, -1.329, 0.050) ( 0.20, 0.28, 0.00) 177: oop ( -0.037, -0.048, -0.000) ( -0.037, -0.048, -0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.075, -1.504, -26.495) ( 2.075, -1.504, -26.494) ( 0.00, 0.00, 0.00) 177: electro ( 0.673, -0.510, 0.273) ( 0.673, -0.510, 0.273) ( 0.00, 0.00, 0.00) 177: 24 ( -2.882, 2.485, 6.856) ( -2.857, 2.502, 6.893) ( 0.86, 0.69, 0.55) 177: bond ( -9.995, 7.266, 14.600) ( -9.979, 7.275, 14.630) ( 0.16, 0.13, 0.20) 177: angle ( -9.417, 7.281, 0.557) ( -9.411, 7.285, 0.565) ( 0.06, 0.05, 0.46) 177: torsion ( 0.613, 0.764, 0.016) ( 0.615, 0.768, 0.016) ( 0.13, 0.28, 0.00) 177: oop ( -0.209, -0.275, -0.005) ( -0.208, -0.274, -0.005) ( 0.01, 0.01, 0.00) 177: vdw ( 16.237, -12.583, -8.371) ( 16.237, -12.583, -8.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.111, 0.031, 0.058) ( -0.111, 0.031, 0.058) ( 0.00, 0.00, 0.00) 177: 25 (-13.655, 11.112, -5.298) (-13.630, 11.129, -5.261) ( 0.18, 0.16, 0.70) 177: bond (-36.528, 28.512, 0.130) (-36.511, 28.523, 0.158) ( 0.05, 0.04, 0.36) 177: angle ( 5.526, -3.478, -23.723) ( 5.531, -3.475, -23.714) ( 0.10, 0.10, 0.04) 177: torsion ( -0.331, -0.396, 0.008) ( -0.329, -0.392, 0.008) ( 0.07, 0.14, 0.00) 177: oop ( 0.226, 0.291, 0.007) ( 0.227, 0.292, 0.007) ( 0.01, 0.01, 0.00) 177: vdw ( 17.509, -13.776, 18.233) ( 17.510, -13.776, 18.233) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.042, 0.047) ( -0.058, -0.042, 0.047) ( 0.00, 0.00, 0.00) 177: 26 ( 11.326, -10.841, -10.424) ( 11.351, -10.824, -10.389) ( 0.22, 0.16, 0.33) 177: bond (-10.517, 8.981, -69.682) (-10.498, 8.993, -69.658) ( 0.18, 0.13, 0.03) 177: angle ( 24.194, -18.411, 33.216) ( 24.197, -18.409, 33.227) ( 0.01, 0.01, 0.03) 177: torsion ( -2.207, -3.030, -0.271) ( -2.206, -3.027, -0.271) ( 0.08, 0.09, 0.00) 177: oop ( -0.486, -0.621, -0.019) ( -0.485, -0.620, -0.019) ( 0.01, 0.02, 0.00) 177: vdw ( 0.550, 1.323, 26.631) ( 0.550, 1.323, 26.631) ( 0.00, 0.00, 0.00) 177: electro ( -0.207, 0.917, -0.300) ( -0.207, 0.917, -0.300) ( 0.00, 0.00, 0.00) 177: 27 ( 2.749, 1.070, 9.025) ( 2.757, 1.075, 9.033) ( 0.26, 0.44, 0.09) 177: bond ( 3.982, -2.885, 4.072) ( 3.988, -2.882, 4.078) ( 0.14, 0.10, 0.14) 177: angle ( -7.527, 5.758, 11.429) ( -7.527, 5.758, 11.431) ( 0.01, 0.01, 0.02) 177: torsion ( 4.283, 5.791, -0.095) ( 4.284, 5.792, -0.095) ( 0.01, 0.02, 0.00) 177: oop ( 0.007, 0.010, -0.000) ( 0.007, 0.010, -0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.020, -10.163, -7.420) ( 5.020, -10.163, -7.420) ( 0.00, 0.00, 0.00) 177: electro ( -3.016, 2.559, 1.039) ( -3.016, 2.559, 1.039) ( 0.00, 0.00, 0.00) 177: 28 ( -1.597, 3.334, 2.891) ( -1.590, 3.339, 2.898) ( 0.44, 0.15, 0.26) 177: bond ( -1.478, 1.180, -1.445) ( -1.473, 1.184, -1.440) ( 0.38, 0.30, 0.37) 177: angle ( -3.422, 2.568, 5.608) ( -3.421, 2.569, 5.610) ( 0.02, 0.02, 0.04) 177: torsion ( 0.962, 1.225, 0.023) ( 0.962, 1.226, 0.023) ( 0.05, 0.07, 0.00) 177: oop ( 0.025, 0.031, 0.001) ( 0.025, 0.031, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( 2.500, -1.901, -1.857) ( 2.500, -1.901, -1.857) ( 0.00, 0.00, 0.00) 177: electro ( -0.183, 0.230, 0.561) ( -0.183, 0.230, 0.561) ( 0.00, 0.00, 0.00) 177: 29 ( -8.733, 10.082, 10.040) ( -8.731, 10.083, 10.053) ( 0.02, 0.01, 0.14) 177: bond ( 0.030, -0.009, -0.395) ( 0.030, -0.009, -0.381) ( 0.00, 0.00, 0.53) 177: angle (-24.364, 18.884, -2.337) (-24.363, 18.885, -2.337) ( 0.00, 0.00, 0.00) 177: torsion ( 2.811, 3.678, 0.138) ( 2.811, 3.678, 0.138) ( 0.01, 0.01, 0.00) 177: oop ( 0.174, 0.219, 0.009) ( 0.174, 0.219, 0.009) ( 0.00, 0.00, 0.00) 177: vdw ( 13.058, -12.723, 12.965) ( 13.058, -12.723, 12.965) ( 0.00, 0.00, 0.00) 177: electro ( -0.441, 0.033, -0.340) ( -0.441, 0.033, -0.340) ( 0.00, 0.00, 0.00) 177: 30 ( -0.964, -2.347, 0.145) ( -0.961, -2.344, 0.159) ( 0.28, 0.10, 0.21) 177: bond ( -0.121, 0.081, 1.060) ( -0.121, 0.082, 1.075) ( 0.00, 0.00, 1.33) 177: angle ( 0.934, -0.710, 0.159) ( 0.936, -0.709, 0.159) ( 0.20, 0.09, 0.00) 177: torsion ( -1.521, -2.022, -0.018) ( -1.520, -2.021, -0.018) ( 0.03, 0.04, 0.00) 177: oop ( 0.048, 0.063, 0.001) ( 0.048, 0.063, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( 0.034, -0.007, -0.386) ( 0.034, -0.007, -0.386) ( 0.00, 0.00, 0.00) 177: electro ( -0.338, 0.248, -0.671) ( -0.338, 0.248, -0.671) ( 0.00, 0.00, 0.00) 177: 31 ( -0.226, -0.578, -0.060) ( -0.218, -0.573, -0.055) ( 0.20, 0.33, 0.03) 177: bond ( -0.498, 0.367, 0.247) ( -0.491, 0.372, 0.249) ( 0.39, 0.17, 0.05) 177: angle ( 0.007, -0.017, 0.037) ( 0.008, -0.017, 0.040) ( 0.00, 0.00, 0.01) 177: torsion ( -0.479, -0.623, -0.015) ( -0.479, -0.622, -0.015) ( 0.02, 0.05, 0.00) 177: oop ( 0.104, 0.136, 0.002) ( 0.104, 0.136, 0.002) ( 0.00, 0.00, 0.00) 177: vdw ( 0.295, -0.221, -0.167) ( 0.295, -0.221, -0.167) ( 0.00, 0.00, 0.00) 177: electro ( 0.345, -0.221, -0.163) ( 0.345, -0.221, -0.163) ( 0.00, 0.00, 0.00) 177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21) 177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02) 177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xls_tcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlu_isp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlz_fil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm1_gah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm4_pil.sdf 178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) 178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) 178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) 178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) 178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) 178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) 178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) 178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) 178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) 178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) 178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) 178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) 178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) 178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) 178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) 178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) 178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) 178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) 178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) 178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) 178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) 178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) 178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) 178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) 178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) 178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) 178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) 178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) 178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) 178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm6_5rm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmu_rof.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmy_rol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnn_hyq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnx_ate.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xoe_abx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xog_abw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xom_cio.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xor_zar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xot_vdn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xow_r18.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp1_aih.sdf 177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00) 177: electro ( -5.665, 3.083, -7.343) ( -5.665, 3.083, -7.343) ( 0.00, 0.00, 0.00) 177: 33 ( 51.394, 5.706, 80.344) ( 51.402, 5.723, 80.362) ( 0.02, 0.30, 0.02) 177: bond ( 38.088, -37.097, 84.704) ( 38.092, -37.086, 84.720) ( 0.01, 0.03, 0.02) 177: angle ( 10.741, 8.517, 10.383) ( 10.744, 8.522, 10.385) ( 0.03, 0.06, 0.02) 177: torsion ( -4.202, 1.286, 2.601) ( -4.201, 1.286, 2.601) ( 0.02, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.730, 29.919, -16.938) ( 7.730, 29.920, -16.938) ( 0.00, 0.00, 0.00) 177: electro ( -0.963, 3.081, -0.405) ( -0.963, 3.081, -0.405) ( 0.00, 0.00, 0.00) 177: 34 (-37.323, 42.276, -81.401) (-37.296, 42.302, -81.374) ( 0.07, 0.06, 0.03) 177: bond ( 0.211, 32.125, -12.515) ( 0.230, 32.142, -12.497) ( 0.40, 0.06, 0.14) 177: angle (-22.919, 5.660, -35.599) (-22.912, 5.669, -35.591) ( 0.03, 0.15, 0.02) 177: torsion ( 2.511, -1.101, -2.384) ( 2.511, -1.101, -2.384) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.970, 6.141, -32.380) (-17.970, 6.141, -32.379) ( 0.00, 0.00, 0.00) 177: electro ( 0.844, -0.549, 1.478) ( 0.844, -0.549, 1.478) ( 0.00, 0.00, 0.00) 177: 35 ( 1.767, 0.470, 1.804) ( 1.772, 0.473, 1.816) ( 0.28, 0.12, 0.62) 177: bond ( 1.023, 0.055, 1.841) ( 1.026, 0.055, 1.852) ( 0.32, 0.00, 0.58) 177: angle ( 0.771, 0.161, -0.434) ( 0.773, 0.164, -0.433) ( 0.12, 0.04, 0.02) 177: torsion ( -0.225, 0.060, 0.123) ( -0.225, 0.060, 0.123) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.081, -0.268, 0.349) ( 0.081, -0.268, 0.349) ( 0.00, 0.00, 0.00) 177: electro ( 0.117, 0.463, -0.075) ( 0.117, 0.463, -0.075) ( 0.00, 0.00, 0.00) 177: 36 ( 8.993, -2.785, 7.348) ( 8.998, -2.777, 7.354) ( 0.05, 0.27, 0.09) 177: bond ( 1.748, -2.436, -2.251) ( 1.751, -2.430, -2.246) ( 0.18, 0.24, 0.23) 177: angle ( 8.379, -4.308, 11.192) ( 8.381, -4.306, 11.194) ( 0.02, 0.03, 0.01) 177: torsion ( 0.616, 0.128, 0.342) ( 0.616, 0.128, 0.342) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.850, 3.192, -2.499) ( -2.850, 3.192, -2.499) ( 0.00, 0.00, 0.00) 177: electro ( 1.100, 0.638, 0.563) ( 1.100, 0.638, 0.563) ( 0.00, 0.00, 0.00) 177: 37 ( 3.026, -2.642, 10.074) ( 3.039, -2.638, 10.077) ( 0.42, 0.13, 0.03) 177: bond ( -2.126, -0.638, 0.376) ( -2.114, -0.637, 0.376) ( 0.59, 0.07, 0.02) 177: angle ( 4.279, -5.791, 14.230) ( 4.279, -5.789, 14.232) ( 0.01, 0.04, 0.01) 177: torsion ( 0.003, 0.027, 0.062) ( 0.003, 0.027, 0.062) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.227, 3.093, -5.770) ( 0.227, 3.093, -5.770) ( 0.00, 0.00, 0.00) 177: electro ( 0.644, 0.667, 1.176) ( 0.644, 0.667, 1.176) ( 0.00, 0.00, 0.00) 177: ok 26 # gradients 177: ok 27 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) 177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) 177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) 177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) 177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) 177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) 177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) 177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) 177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) 177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) 177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) 177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) 177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) 177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) 177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) 177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) 177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) 177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) 177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) 177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) 177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) 177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) 177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) 177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) 177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) 177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) 177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) 177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) 177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) 177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) 177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) 177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) 177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) 177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) 177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) 177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) 177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) 177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) 177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) 177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) 177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp9_aij.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpo_bcm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpr_fb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpu_fpd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpz_4tz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xq0_4tr.sdf 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) 177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) 177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) 177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) 177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) 177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) 177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) 177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) 177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) 177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) 177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) 177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) 177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) 177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) 177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) 177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) 177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) 177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) 177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) 177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) 177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) 177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) 177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) 177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) 177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) 177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) 177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) 177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) 177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) 177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) 177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) 177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) 177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) 177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) 177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) 177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) 177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqc_aej.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqk_pmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqx_pcs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xr3_isz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuc_pb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xud_pb4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuh_bao.sdf 177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) 177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) 177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) 177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) 177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) 177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) 177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) 177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) 177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) 177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) 177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) 177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) 177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) 177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) 177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) 177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) 177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) 177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) 177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) 177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) 177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) 177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) 177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) 177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) 177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) 177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) 177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) 177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) 177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) 177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) 177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) 177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) 177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) 177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) 177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) 177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuo_la1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xur_pb5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_cid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_f15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xws_bi1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxp_ptr.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) 177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) 177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) 177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) 177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) 177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) 177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) 177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) 177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) 177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) 177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) 177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) 177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) 177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) 177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) 177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) 177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) 177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) 177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) 177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) 177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) 177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) 177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) 177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) 177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) 177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) 177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxs_ste.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xyc_3mf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xym_glo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xz0_jh0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xzq_fon.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0s_331.sdf 177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) 177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) 177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) 177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) 177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) 177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) 177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) 177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) 177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) 177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) 177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) 177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) 177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) 177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) 177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) 177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) 177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) 177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) 177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) 177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) 177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) 177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) 177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) 177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) 177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0x_t44.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y1d_fhi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2b_dee.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2c_3de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2d_4de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2e_5de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2f_wai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2g_cl3.sdf 177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) 177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) 177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) 177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) 177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) 177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) 177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) 177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) 177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) 177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) 177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) 177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) 177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) 177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) 177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) 177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) 177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) 177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) 177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) 177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) 177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) 177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) 177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) 177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) 177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) 177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) 177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) 177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) 177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) 177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) 177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) 177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2h_6de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2k_7de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3u_uiq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3v_uir.sdf 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 28 # gradients 177: ok 29 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-266.482, -479.694, -43.813) (-266.456, -479.664, -43.790) ( 0.01, 0.01, 0.05) 177: bond (-76.378, -83.328, 5.828) (-76.359, -83.306, 5.843) ( 0.03, 0.03, 0.27) 177: angle (-184.516, -391.126, -46.098) (-184.508, -391.119, -46.091) ( 0.00, 0.00, 0.02) 177: torsion ( 1.060, -0.726, 1.536) ( 1.060, -0.726, 1.536) ( 0.02, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.793, -4.720, -5.317) ( -6.793, -4.720, -5.317) ( 0.00, 0.00, 0.00) 177: electro ( 0.145, 0.206, 0.239) ( 0.145, 0.206, 0.239) ( 0.00, 0.00, 0.00) 177: 2 (-132.059, 49.062, 150.864) (-132.031, 49.085, 150.890) ( 0.02, 0.05, 0.02) 177: bond ( -1.376, 30.055, -80.272) ( -1.356, 30.069, -80.253) ( 1.43, 0.04, 0.02) 177: angle (-124.451, 16.569, 235.148) (-124.442, 16.579, 235.155) ( 0.01, 0.06, 0.00) 177: torsion ( -2.945, -0.838, -1.648) ( -2.945, -0.837, -1.648) ( 0.01, 0.03, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.377, 3.420, -2.472) ( -3.377, 3.420, -2.472) ( 0.00, 0.00, 0.00) 177: electro ( 0.090, -0.145, 0.108) ( 0.090, -0.145, 0.108) ( 0.00, 0.00, 0.00) 177: 3 (110.160, 148.761, -292.810) (110.190, 148.785, -292.785) ( 0.03, 0.02, 0.01) 177: bond ( 8.731, 23.950, -81.012) ( 8.753, 23.968, -80.997) ( 0.25, 0.07, 0.02) 177: angle (101.841, 71.301, -240.322) (101.848, 71.307, -240.312) ( 0.01, 0.01, 0.00) 177: torsion ( 0.513, 51.059, 29.046) ( 0.513, 51.059, 29.046) ( 0.00, 0.00, 0.00) 177: oop ( -2.509, 2.630, 4.705) ( -2.509, 2.630, 4.704) ( 0.00, 0.00, 0.00) 177: vdw ( 1.594, -0.021, -5.411) ( 1.595, -0.021, -5.411) ( 0.01, 0.00, 0.00) 177: electro ( -0.011, -0.158, 0.186) ( -0.011, -0.158, 0.186) ( 0.00, 0.00, 0.00) 177: 4 (-30.625, 274.618, 409.412) (-30.601, 274.644, 409.441) ( 0.08, 0.01, 0.01) 177: bond (-18.678, 45.805, 103.924) (-18.662, 45.823, 103.946) ( 0.09, 0.04, 0.02) 177: angle ( -9.785, 221.954, 301.672) ( -9.776, 221.961, 301.679) ( 0.08, 0.00, 0.00) 177: torsion ( 0.405, 0.933, -0.441) ( 0.406, 0.934, -0.440) ( 0.01, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.402, 6.262, 4.497) ( -2.402, 6.263, 4.497) ( 0.01, 0.00, 0.00) 177: electro ( -0.166, -0.336, -0.240) ( -0.166, -0.336, -0.240) ( 0.00, 0.00, 0.00) 177: 5 (-137.416, -531.065, -97.350) (-137.384, -531.040, -97.333) ( 0.02, 0.00, 0.02) 177: bond ( 88.506, -87.549, -9.444) ( 88.531, -87.530, -9.433) ( 0.03, 0.02, 0.12) 177: angle (-157.117, -341.106, 92.987) (-157.111, -341.100, 92.994) ( 0.00, 0.00, 0.01) 177: torsion (-51.264, -122.036, -154.726) (-51.263, -122.036, -154.727) ( 0.00, 0.00, 0.00) 177: oop ( -1.611, -11.797, -24.093) ( -1.610, -11.797, -24.093) ( 0.01, 0.00, 0.00) 177: vdw (-15.854, 31.751, -2.089) (-15.853, 31.752, -2.089) ( 0.00, 0.00, 0.00) 177: electro ( -0.077, -0.328, 0.014) ( -0.077, -0.328, 0.014) ( 0.00, 0.00, 0.00) 177: 6 (245.381, 296.830, 31.668) (245.414, 296.859, 31.682) ( 0.01, 0.01, 0.04) 177: bond (-29.392, -55.954, 71.590) (-29.364, -55.933, 71.598) ( 0.09, 0.04, 0.01) 177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00) 177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00) 177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3w_uip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3x_uib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y57_mpz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y59_tl1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5a_tl2.sdf 177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00) 177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00) 177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03) 177: bond (-149.923, -28.956, 2.127) (-149.897, -28.932, 2.133) ( 0.02, 0.08, 0.27) 177: angle (-208.356, -55.507, -2.256) (-208.351, -55.499, -2.251) ( 0.00, 0.01, 0.20) 177: torsion (-70.028, -4.287, 30.371) (-70.028, -4.286, 30.369) ( 0.00, 0.00, 0.01) 177: oop (-12.729, 8.838, 8.229) (-12.728, 8.838, 8.229) ( 0.00, 0.00, 0.00) 177: vdw ( 39.726, 6.305, -9.508) ( 39.727, 6.305, -9.508) ( 0.00, 0.00, 0.00) 177: electro ( -0.503, 0.533, -0.794) ( -0.503, 0.533, -0.794) ( 0.00, 0.00, 0.00) 177: 8 ( 89.558, -165.608, 378.995) ( 89.583, -165.575, 379.011) ( 0.03, 0.02, 0.00) 177: bond (-12.719, 127.733, 52.907) (-12.701, 127.758, 52.919) ( 0.14, 0.02, 0.02) 177: angle ( 59.540, -254.126, 333.740) ( 59.549, -254.119, 333.744) ( 0.01, 0.00, 0.00) 177: torsion ( 16.921, 0.360, -13.615) ( 16.921, 0.360, -13.616) ( 0.00, 0.01, 0.01) 177: oop ( 8.991, -8.957, 3.518) ( 8.992, -8.956, 3.518) ( 0.00, 0.00, 0.00) 177: vdw ( 17.205, -31.007, 3.025) ( 17.205, -31.006, 3.025) ( 0.00, 0.00, 0.00) 177: electro ( -0.381, 0.388, -0.579) ( -0.381, 0.388, -0.579) ( 0.00, 0.00, 0.00) 177: 9 (181.050, 212.936, -503.785) (181.074, 212.952, -503.754) ( 0.01, 0.01, 0.01) 177: bond ( 54.926, 21.639, -111.990) ( 54.943, 21.649, -111.962) ( 0.03, 0.05, 0.02) 177: angle (154.408, 215.364, -335.099) (154.416, 215.371, -335.095) ( 0.00, 0.00, 0.00) 177: torsion (-22.776, -29.287, -77.090) (-22.776, -29.288, -77.091) ( 0.00, 0.00, 0.00) 177: oop ( 14.301, 11.997, -6.900) ( 14.301, 11.997, -6.899) ( 0.00, 0.00, 0.00) 177: vdw (-19.011, -7.904, 28.441) (-19.010, -7.903, 28.441) ( 0.00, 0.01, 0.00) 177: electro ( -0.798, 1.127, -1.148) ( -0.798, 1.127, -1.148) ( 0.00, 0.00, 0.00) 177: 10 (-110.980, -89.621, 508.052) (-110.951, -89.590, 508.066) ( 0.03, 0.03, 0.00) 177: bond ( 59.114, 26.350, -5.703) ( 59.132, 26.376, -5.692) ( 0.03, 0.10, 0.19) 177: angle (-159.699, -148.196, 364.979) (-159.690, -148.191, 364.982) ( 0.01, 0.00, 0.00) 177: torsion ( 26.353, 29.164, 110.319) ( 26.353, 29.164, 110.319) ( 0.00, 0.00, 0.00) 177: oop ( -4.165, 8.811, 20.079) ( -4.165, 8.811, 20.079) ( 0.00, 0.00, 0.00) 177: vdw (-32.950, -5.653, 18.948) (-32.949, -5.652, 18.948) ( 0.00, 0.00, 0.00) 177: electro ( 0.368, -0.097, -0.570) ( 0.368, -0.097, -0.570) ( 0.00, 0.00, 0.00) 177: 11 ( 56.378, -4.697, -170.713) ( 56.403, -4.667, -170.689) ( 0.05, 0.64, 0.01) 177: bond (-90.846, -30.106, 8.396) (-90.828, -30.087, 8.413) ( 0.02, 0.07, 0.20) 177: angle (119.802, 13.861, -237.361) (119.810, 13.871, -237.353) ( 0.01, 0.07, 0.00) 177: torsion ( 29.207, 14.568, 65.225) ( 29.207, 14.568, 65.225) ( 0.00, 0.00, 0.00) 177: oop ( -3.616, -0.940, -3.440) ( -3.616, -0.940, -3.440) ( 0.00, 0.00, 0.00) 177: vdw ( 1.733, -2.762, -2.198) ( 1.733, -2.762, -2.198) ( 0.00, 0.00, 0.00) 177: electro ( 0.097, 0.683, -1.336) ( 0.097, 0.683, -1.336) ( 0.00, 0.00, 0.00) 177: 12 (180.244, -95.216, -388.464) (180.269, -95.191, -388.435) ( 0.01, 0.03, 0.01) 177: bond ( 50.891, -34.511, -102.084) ( 50.909, -34.494, -102.063) ( 0.04, 0.05, 0.02) 177: angle (129.592, -56.377, -281.676) (129.599, -56.369, -281.668) ( 0.01, 0.01, 0.00) 177: torsion ( -0.461, 0.236, -0.331) ( -0.461, 0.236, -0.331) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.263, -4.446, -3.428) ( 0.263, -4.446, -3.428) ( 0.00, 0.00, 0.00) 177: electro ( -0.041, -0.118, -0.945) ( -0.041, -0.118, -0.945) ( 0.00, 0.00, 0.00) 177: 13 (177.159, -749.884, 357.327) (177.174, -749.860, 357.355) ( 0.01, 0.00, 0.01) 177: bond (-44.902, -130.055, 126.312) (-44.885, -130.041, 126.343) ( 0.04, 0.01, 0.02) 177: angle (216.616, -602.738, 233.791) (216.618, -602.728, 233.790) ( 0.00, 0.00, 0.00) 177: torsion ( 1.742, -11.601, -8.917) ( 1.740, -11.601, -8.919) ( 0.13, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.733, -4.260, 5.522) ( 3.734, -4.260, 5.522) ( 0.00, 0.00, 0.00) 177: electro ( -0.031, -1.230, 0.619) ( -0.031, -1.230, 0.619) ( 0.00, 0.00, 0.00) 177: 14 (-556.433, 545.313, 144.224) (-556.456, 545.339, 144.202) ( 0.00, 0.00, 0.02) 177: bond ( 81.201, 143.057, -90.224) ( 81.207, 143.080, -90.217) ( 0.01, 0.02, 0.01) 177: angle (-649.254, 403.667, 216.950) (-649.268, 403.671, 216.934) ( 0.00, 0.00, 0.01) 177: torsion ( 7.273, 2.361, 10.183) ( 7.258, 2.361, 10.170) ( 0.20, 0.00, 0.13) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.736, -4.191, 9.144) ( 4.736, -4.190, 9.144) ( 0.00, 0.00, 0.00) 177: electro ( -0.389, 0.418, -1.830) ( -0.389, 0.418, -1.830) ( 0.00, 0.00, 0.00) 177: 15 ( 76.350, 389.501, -193.205) ( 76.358, 389.506, -193.187) ( 0.01, 0.00, 0.01) 177: bond (-16.374, -6.624, -25.478) (-16.366, -6.622, -25.460) ( 0.05, 0.02, 0.07) 177: angle (100.420, 396.337, -167.640) (100.420, 396.341, -167.641) ( 0.00, 0.00, 0.00) 177: torsion ( -2.927, 5.455, 0.463) ( -2.927, 5.455, 0.463) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.167, 0.434, -0.320) ( -0.167, 0.434, -0.319) ( 0.00, 0.00, 0.00) 177: electro ( -4.602, -6.102, -0.229) ( -4.602, -6.102, -0.229) ( 0.00, 0.00, 0.00) 177: 16 ( 78.937, 133.256, -20.896) ( 78.950, 133.259, -20.894) ( 0.02, 0.00, 0.01) 177: bond ( 57.660, -9.711, -1.294) ( 57.674, -9.710, -1.293) ( 0.02, 0.01, 0.02) 177: angle ( 24.213, 146.344, -19.060) ( 24.213, 146.346, -19.059) ( 0.00, 0.00, 0.01) 177: torsion ( 0.031, 0.059, 0.940) ( 0.031, 0.059, 0.940) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.860, -3.336, -1.462) ( -2.860, -3.336, -1.462) ( 0.00, 0.00, 0.00) 177: electro ( -0.107, -0.099, -0.020) ( -0.107, -0.099, -0.020) ( 0.00, 0.00, 0.00) 177: 17 ( 96.618, 110.889, -34.524) ( 96.621, 110.897, -34.515) ( 0.00, 0.01, 0.03) 177: bond ( 0.060, 35.420, 37.564) ( 0.060, 35.427, 37.571) ( 0.00, 0.02, 0.02) 177: angle ( 97.288, 76.300, -72.104) ( 97.290, 76.301, -72.103) ( 0.00, 0.00, 0.00) 177: torsion ( -0.377, 0.283, -0.266) ( -0.377, 0.283, -0.266) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.298, -0.992, 0.292) ( -0.298, -0.992, 0.292) ( 0.00, 0.00, 0.00) 177: electro ( -0.055, -0.122, -0.010) ( -0.055, -0.122, -0.010) ( 0.00, 0.00, 0.00) 177: 18 (152.532, 125.133, 49.263) (152.534, 125.140, 49.273) ( 0.00, 0.01, 0.02) 177: bond ( 1.891, 37.018, -40.293) ( 1.892, 37.025, -40.286) ( 0.01, 0.02, 0.02) 177: angle (152.656, 91.410, 91.178) (152.658, 91.411, 91.179) ( 0.00, 0.00, 0.00) 177: torsion ( 0.516, -0.455, -0.394) ( 0.516, -0.455, -0.394) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.445, -2.751, -1.170) ( -2.445, -2.751, -1.170) ( 0.00, 0.00, 0.00) 177: electro ( -0.086, -0.090, -0.057) ( -0.086, -0.090, -0.057) ( 0.00, 0.00, 0.00) 177: 19 ( 33.598, 47.349, 77.603) ( 33.602, 47.354, 77.613) ( 0.01, 0.01, 0.01) 177: bond ( 19.727, -25.506, 49.933) ( 19.729, -25.503, 49.943) ( 0.01, 0.01, 0.02) 177: angle ( 16.295, 69.516, 29.060) ( 16.297, 69.518, 29.061) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5b_tl3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5v_ne8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5w_nez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5x_e89.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6a_aaz.sdf 177: torsion ( 1.324, -0.032, -0.539) ( 1.324, -0.032, -0.539) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.715, 3.219, -0.642) ( -3.715, 3.219, -0.642) ( 0.00, 0.00, 0.00) 177: electro ( -0.034, 0.151, -0.208) ( -0.034, 0.151, -0.208) ( 0.00, 0.00, 0.00) 177: 20 ( 90.303, 55.220, 37.006) ( 90.306, 55.226, 37.017) ( 0.00, 0.01, 0.03) 177: bond ( 0.943, 37.503, 57.728) ( 0.944, 37.507, 57.738) ( 0.03, 0.01, 0.02) 177: angle ( 87.895, 16.775, -12.335) ( 87.898, 16.776, -12.334) ( 0.00, 0.01, 0.01) 177: torsion ( 0.010, 0.212, -0.138) ( 0.010, 0.212, -0.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.240, 0.796, -8.184) ( 1.240, 0.796, -8.184) ( 0.02, 0.00, 0.00) 177: electro ( 0.215, -0.065, -0.065) ( 0.215, -0.065, -0.065) ( 0.00, 0.00, 0.00) 177: 21 (-63.090, -43.510, -52.283) (-63.085, -43.498, -52.281) ( 0.01, 0.03, 0.00) 177: bond (-21.882, -53.796, 9.267) (-21.880, -53.784, 9.268) ( 0.01, 0.02, 0.01) 177: angle (-42.282, 6.801, -60.352) (-42.280, 6.801, -60.350) ( 0.01, 0.01, 0.00) 177: torsion ( 0.135, 0.242, 1.726) ( 0.135, 0.242, 1.726) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.898, 3.181, -2.868) ( 0.899, 3.181, -2.868) ( 0.02, 0.00, 0.00) 177: electro ( 0.041, 0.062, -0.056) ( 0.041, 0.062, -0.056) ( 0.00, 0.00, 0.00) 177: 22 (-26.831, -85.474, -162.750) (-26.818, -85.471, -162.747) ( 0.05, 0.00, 0.00) 177: bond ( 48.229, -13.904, -17.372) ( 48.241, -13.903, -17.370) ( 0.02, 0.01, 0.01) 177: angle (-75.013, -75.597, -147.824) (-75.012, -75.596, -147.822) ( 0.00, 0.00, 0.00) 177: torsion ( 0.039, 0.436, -0.240) ( 0.039, 0.436, -0.240) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.104, 3.478, 2.557) ( -0.104, 3.478, 2.557) ( 0.00, 0.00, 0.00) 177: electro ( 0.018, 0.113, 0.128) ( 0.018, 0.113, 0.128) ( 0.00, 0.00, 0.00) 177: 23 ( 33.747, -52.410, -106.699) ( 33.750, -52.404, -106.689) ( 0.01, 0.01, 0.01) 177: bond (-16.946, 27.100, -50.783) (-16.944, 27.103, -50.773) ( 0.01, 0.01, 0.02) 177: angle ( 51.568, -82.556, -61.278) ( 51.570, -82.553, -61.278) ( 0.00, 0.00, 0.00) 177: torsion ( -0.261, -0.133, 0.016) ( -0.261, -0.133, 0.016) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.764, 3.067, 5.256) ( -0.764, 3.067, 5.256) ( 0.00, 0.00, 0.00) 177: electro ( 0.149, 0.111, 0.090) ( 0.149, 0.111, 0.090) ( 0.00, 0.00, 0.00) 177: 24 ( 49.461, -53.866, -118.082) ( 49.465, -53.854, -118.079) ( 0.01, 0.02, 0.00) 177: bond (-19.199, -42.597, -7.004) (-19.197, -42.585, -7.004) ( 0.01, 0.03, 0.01) 177: angle ( 70.070, -12.969, -113.206) ( 70.072, -12.969, -113.204) ( 0.00, 0.00, 0.00) 177: torsion ( 0.095, -0.051, 0.051) ( 0.095, -0.051, 0.051) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.554, 1.700, 1.922) ( -1.554, 1.700, 1.922) ( 0.00, 0.00, 0.00) 177: electro ( 0.049, 0.051, 0.155) ( 0.049, 0.051, 0.155) ( 0.00, 0.00, 0.00) 177: 25 (-25.952, 20.240, -3.550) (-25.947, 20.250, -3.547) ( 0.02, 0.05, 0.09) 177: bond ( 1.906, 3.328, -1.859) ( 1.909, 3.337, -1.856) ( 0.15, 0.26, 0.15) 177: angle (-23.590, 6.922, -11.820) (-23.588, 6.923, -11.820) ( 0.01, 0.01, 0.00) 177: torsion ( -5.397, 12.560, 17.032) ( -5.397, 12.561, 17.032) ( 0.00, 0.00, 0.00) 177: oop ( -0.943, -3.058, -6.468) ( -0.943, -3.058, -6.468) ( 0.00, 0.00, 0.00) 177: vdw ( 1.851, 0.130, -0.420) ( 1.851, 0.130, -0.420) ( 0.00, 0.00, 0.00) 177: electro ( 0.220, 0.357, -0.016) ( 0.220, 0.357, -0.016) ( 0.00, 0.00, 0.00) 177: 26 ( 48.248, -41.655, -49.930) ( 48.259, -41.652, -49.928) ( 0.02, 0.01, 0.00) 177: bond ( 9.516, 2.414, 4.595) ( 9.527, 2.415, 4.598) ( 0.12, 0.03, 0.06) 177: angle ( -4.786, -23.109, 22.053) ( -4.786, -23.107, 22.054) ( 0.00, 0.01, 0.00) 177: torsion ( 38.058, -14.848, -71.060) ( 38.058, -14.848, -71.061) ( 0.00, 0.00, 0.00) 177: oop ( 4.587, -5.572, -6.578) ( 4.587, -5.572, -6.578) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, -0.651, 0.336) ( 0.374, -0.651, 0.336) ( 0.00, 0.00, 0.00) 177: electro ( 0.499, 0.111, 0.724) ( 0.499, 0.111, 0.724) ( 0.00, 0.00, 0.00) 177: 27 (-40.977, 7.509, 19.060) (-40.974, 7.509, 19.074) ( 0.01, 0.00, 0.07) 177: bond ( 1.028, -0.156, 4.309) ( 1.029, -0.156, 4.323) ( 0.07, 0.00, 0.32) 177: angle (-13.326, 32.552, 4.350) (-13.325, 32.553, 4.350) ( 0.01, 0.00, 0.00) 177: torsion (-20.425, -20.126, 4.133) (-20.425, -20.127, 4.133) ( 0.00, 0.00, 0.00) 177: oop ( -8.448, -5.700, 1.805) ( -8.448, -5.700, 1.805) ( 0.00, 0.00, 0.00) 177: vdw ( -0.589, 1.362, 3.138) ( -0.589, 1.362, 3.138) ( 0.00, 0.00, 0.00) 177: electro ( 0.783, -0.423, 1.325) ( 0.783, -0.423, 1.325) ( 0.00, 0.00, 0.00) 177: 28 (-97.293, 158.369, -77.769) (-97.282, 158.372, -77.764) ( 0.01, 0.00, 0.01) 177: bond ( -9.367, -1.702, 6.347) ( -9.357, -1.702, 6.352) ( 0.10, 0.02, 0.07) 177: angle (-80.364, 143.566, -79.911) (-80.363, 143.569, -79.911) ( 0.00, 0.00, 0.00) 177: torsion ( -6.084, 24.848, -2.304) ( -6.084, 24.848, -2.303) ( 0.00, 0.00, 0.01) 177: oop ( -2.651, -5.664, -5.423) ( -2.651, -5.664, -5.423) ( 0.00, 0.00, 0.00) 177: vdw ( 1.654, -3.117, 3.458) ( 1.654, -3.117, 3.458) ( 0.01, 0.00, 0.00) 177: electro ( -0.480, 0.438, 0.064) ( -0.480, 0.438, 0.064) ( 0.00, 0.00, 0.00) 177: 29 ( 46.424, 30.854, 66.418) ( 46.435, 30.860, 66.421) ( 0.02, 0.02, 0.00) 177: bond ( 61.542, 36.037, 8.889) ( 61.552, 36.041, 8.890) ( 0.02, 0.01, 0.01) 177: angle (-12.493, 3.768, 71.212) (-12.492, 3.770, 71.214) ( 0.01, 0.05, 0.00) 177: torsion ( 0.930, -1.144, -1.798) ( 0.930, -1.144, -1.798) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.446, -8.200, -12.840) ( -4.446, -8.199, -12.840) ( 0.00, 0.00, 0.00) 177: electro ( 0.892, 0.393, 0.955) ( 0.892, 0.393, 0.955) ( 0.00, 0.00, 0.00) 177: 30 (-48.239, 25.591, 117.949) (-48.237, 25.605, 117.952) ( 0.00, 0.05, 0.00) 177: bond ( -6.792, 53.013, 9.932) ( -6.792, 53.026, 9.933) ( 0.01, 0.03, 0.01) 177: angle (-43.464, -26.225, 110.281) (-43.462, -26.225, 110.283) ( 0.00, 0.00, 0.00) 177: torsion ( 1.154, 0.032, 0.620) ( 1.154, 0.032, 0.620) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.846, -1.353, -3.547) ( 0.846, -1.353, -3.547) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, 0.124, 0.662) ( 0.017, 0.124, 0.662) ( 0.00, 0.00, 0.00) 177: 31 (-56.565, 43.312, 101.137) (-56.560, 43.315, 101.148) ( 0.01, 0.01, 0.01) 177: bond ( 23.742, -12.645, 46.900) ( 23.745, -12.644, 46.910) ( 0.01, 0.01, 0.02) 177: angle (-81.124, 57.327, 56.513) (-81.122, 57.329, 56.514) ( 0.00, 0.00, 0.00) 177: torsion ( -0.177, -0.309, 0.007) ( -0.177, -0.309, 0.007) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.958, -1.189, -2.767) ( 0.958, -1.189, -2.767) ( 0.00, 0.00, 0.00) 177: electro ( 0.037, 0.127, 0.484) ( 0.037, 0.127, 0.484) ( 0.00, 0.00, 0.00) 177: 32 (-45.479, 41.742, 115.912) (-45.466, 41.746, 115.915) ( 0.03, 0.01, 0.00) 177: bond (-49.033, -17.444, 10.722) (-49.021, -17.442, 10.722) ( 0.02, 0.01, 0.01) 177: angle ( 2.327, 59.493, 107.416) ( 2.327, 59.495, 107.418) ( 0.01, 0.00, 0.00) 177: torsion ( -0.160, 0.329, -0.198) ( -0.160, 0.329, -0.198) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.559, -0.627, -2.586) ( 1.559, -0.627, -2.586) ( 0.00, 0.00, 0.00) 177: electro ( -0.172, -0.008, 0.558) ( -0.172, -0.008, 0.558) ( 0.00, 0.00, 0.00) 177: 33 (293.648, -251.208, -276.812) (293.638, -251.194, -276.821) ( 0.00, 0.01, 0.00) 177: bond ( -6.169, -16.241, 7.214) ( -6.167, -16.229, 7.216) ( 0.03, 0.07, 0.03) 177: angle (299.894, -238.899, -280.972) (299.888, -238.896, -280.978) ( 0.00, 0.00, 0.00) 177: torsion ( -4.857, -0.334, -4.901) ( -4.862, -0.334, -4.905) ( 0.10, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( 4.779, 4.265, 1.847) ( 4.779, 4.265, 1.847) ( 0.00, 0.00, 0.00) 177: ok 30 # gradients 177: ok 31 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( -3.442, -19.470, -1.727) ( -3.415, -19.442, -1.701) ( 0.78, 0.14, 1.49) 177: bond (-12.046, -1.217, -1.927) (-12.027, -1.199, -1.908) ( 0.16, 1.52, 0.97) 177: angle ( 7.238, -12.120, 0.945) ( 7.246, -12.112, 0.952) ( 0.11, 0.07, 0.66) 177: torsion ( 0.582, -6.068, -1.073) ( 0.582, -6.068, -1.073) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.998, 0.178, 0.421) ( 0.998, 0.178, 0.421) ( 0.00, 0.00, 0.00) 177: electro ( -0.214, -0.242, -0.093) ( -0.214, -0.242, -0.093) ( 0.00, 0.00, 0.00) 177: 2 (245.840, -11.757, 72.267) (245.875, -11.718, 72.276) ( 0.01, 0.33, 0.01) 177: bond ( 77.690, 69.207, 45.161) ( 77.715, 69.238, 45.167) ( 0.03, 0.04, 0.01) 177: angle (172.284, -82.905, 35.928) (172.294, -82.898, 35.930) ( 0.01, 0.01, 0.01) 177: torsion ( 2.384, 5.248, -10.001) ( 2.384, 5.248, -9.999) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.633, -2.172, -2.491) ( -7.633, -2.172, -2.491) ( 0.00, 0.00, 0.00) 177: electro ( 1.115, -1.134, 3.669) ( 1.115, -1.134, 3.669) ( 0.00, 0.00, 0.00) 177: 3 ( -5.078, 4.446, -6.954) ( -5.074, 4.459, -6.952) ( 0.07, 0.29, 0.03) 177: bond ( 1.459, 4.293, -0.351) ( 1.460, 4.305, -0.351) ( 0.10, 0.29, 0.00) 177: angle ( -2.925, 0.321, -8.216) ( -2.923, 0.322, -8.214) ( 0.07, 0.01, 0.03) 177: torsion ( -0.484, 0.301, 1.681) ( -0.484, 0.301, 1.681) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.960, -0.223, -0.119) ( -3.960, -0.223, -0.119) ( 0.00, 0.00, 0.00) 177: electro ( 0.833, -0.247, 0.052) ( 0.833, -0.247, 0.052) ( 0.00, 0.00, 0.00) 177: 4 ( 0.711, 2.002, -4.913) ( 0.717, 2.008, -4.907) ( 0.45, 0.30, 0.13) 177: bond ( 2.553, -2.568, -2.673) ( 2.558, -2.564, -2.668) ( 0.18, 0.18, 0.19) 177: angle ( 6.931, 6.816, 0.094) ( 6.933, 6.818, 0.096) ( 0.02, 0.02, 0.01) 177: torsion ( 0.207, 1.182, -0.937) ( 0.207, 1.182, -0.937) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00) 177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6b_aax.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6o_mji.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6r_mtm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y8j_sts.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y91_ct9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y9t_hhg.sdf 177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46) 177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00) 177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.944, -0.045, -0.815) ( -0.944, -0.045, -0.815) ( 0.00, 0.00, 0.00) 177: electro ( 0.413, -0.650, 0.106) ( 0.413, -0.650, 0.106) ( 0.00, 0.00, 0.00) 177: 6 (-36.959, 41.759, 10.918) (-36.945, 41.776, 10.920) ( 0.04, 0.04, 0.02) 177: bond (-35.916, 42.475, 9.669) (-35.905, 42.491, 9.670) ( 0.03, 0.04, 0.01) 177: angle ( 17.939, 12.987, 9.543) ( 17.941, 12.988, 9.543) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, -0.725, 1.780) ( -0.378, -0.725, 1.781) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.582, -23.931, -9.878) (-18.581, -23.931, -9.877) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 10.953, -0.197) ( -0.021, 10.953, -0.197) ( 0.00, 0.00, 0.00) 177: 7 (-199.429, 120.899, -77.246) (-199.398, 120.930, -77.238) ( 0.02, 0.03, 0.01) 177: bond ( 13.550, -89.413, -25.470) ( 13.572, -89.390, -25.463) ( 0.16, 0.03, 0.03) 177: angle (-210.716, 213.999, -68.344) (-210.707, 214.006, -68.343) ( 0.00, 0.00, 0.00) 177: torsion ( -4.940, -8.461, 21.084) ( -4.940, -8.461, 21.085) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.003, 3.819, 1.416) ( 8.003, 3.819, 1.416) ( 0.00, 0.00, 0.00) 177: electro ( -5.327, 0.956, -5.932) ( -5.327, 0.956, -5.932) ( 0.00, 0.00, 0.00) 177: 8 ( 17.829, -6.420, -8.233) ( 17.839, -6.411, -8.232) ( 0.06, 0.14, 0.02) 177: bond ( 11.126, -10.112, -2.792) ( 11.135, -10.104, -2.792) ( 0.08, 0.07, 0.02) 177: angle ( 2.321, 2.490, 0.248) ( 2.323, 2.491, 0.248) ( 0.07, 0.06, 0.02) 177: torsion ( 1.088, 3.350, -7.788) ( 1.088, 3.350, -7.788) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.125, -0.148, -0.002) ( 0.125, -0.148, -0.002) ( 0.00, 0.00, 0.00) 177: electro ( 3.169, -2.000, 2.101) ( 3.169, -2.000, 2.101) ( 0.00, 0.00, 0.00) 177: 9 (225.116, -321.223, 133.735) (225.145, -321.196, 133.756) ( 0.01, 0.01, 0.02) 177: bond ( -7.634, -53.638, -8.757) ( -7.613, -53.619, -8.744) ( 0.28, 0.04, 0.15) 177: angle (237.812, -267.792, 150.866) (237.821, -267.785, 150.875) ( 0.00, 0.00, 0.01) 177: torsion ( -4.970, -6.735, -10.679) ( -4.970, -6.735, -10.679) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.986, 8.543, 3.971) ( 1.986, 8.543, 3.971) ( 0.00, 0.00, 0.00) 177: electro ( -2.078, -1.601, -1.667) ( -2.078, -1.601, -1.667) ( 0.00, 0.00, 0.00) 177: 10 ( 18.528, 116.935, -222.952) ( 18.546, 116.955, -222.926) ( 0.10, 0.02, 0.01) 177: bond ( 2.883, 25.720, 65.467) ( 2.898, 25.734, 65.488) ( 0.52, 0.05, 0.03) 177: angle ( 6.976, 87.919, -281.200) ( 6.979, 87.924, -281.195) ( 0.04, 0.01, 0.00) 177: torsion ( -3.682, -6.591, -12.371) ( -3.682, -6.591, -12.372) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.215, 13.749, 3.629) ( 13.216, 13.749, 3.630) ( 0.00, 0.00, 0.00) 177: electro ( -0.864, -3.861, 1.523) ( -0.864, -3.861, 1.523) ( 0.00, 0.00, 0.00) 177: 11 (-263.679, 218.198, 51.373) (-263.650, 218.212, 51.399) ( 0.01, 0.01, 0.05) 177: bond (-86.760, 50.952, 24.119) (-86.735, 50.959, 24.136) ( 0.03, 0.01, 0.07) 177: angle (-183.958, 105.187, 32.275) (-183.954, 105.194, 32.283) ( 0.00, 0.01, 0.03) 177: torsion ( 11.442, 45.536, -10.233) ( 11.442, 45.536, -10.232) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.258, 8.635, 3.973) ( -4.258, 8.635, 3.973) ( 0.01, 0.00, 0.00) 177: electro ( -0.145, 7.888, 1.239) ( -0.145, 7.888, 1.239) ( 0.00, 0.00, 0.00) 177: 12 ( 33.659, -29.203, -13.271) ( 33.660, -29.198, -13.260) ( 0.00, 0.02, 0.08) 177: bond ( -2.965, -10.550, -17.782) ( -2.964, -10.546, -17.773) ( 0.01, 0.03, 0.06) 177: angle ( 29.381, -16.906, 5.130) ( 29.382, -16.904, 5.130) ( 0.00, 0.01, 0.01) 177: torsion ( 2.468, -2.830, 1.267) ( 2.468, -2.830, 1.267) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.831, 3.273, -1.575) ( 6.831, 3.273, -1.575) ( 0.00, 0.00, 0.00) 177: electro ( -2.057, -2.191, -0.311) ( -2.057, -2.191, -0.311) ( 0.00, 0.00, 0.00) 177: 13 ( 34.183, -87.299, 25.278) ( 34.193, -87.289, 25.282) ( 0.03, 0.01, 0.02) 177: bond ( 19.364, -72.216, 32.658) ( 19.373, -72.208, 32.660) ( 0.05, 0.01, 0.01) 177: angle ( 19.573, -26.239, -15.673) ( 19.574, -26.237, -15.671) ( 0.01, 0.01, 0.01) 177: torsion ( -2.281, 5.380, 13.128) ( -2.280, 5.380, 13.128) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.612, 3.838, -4.037) ( -2.611, 3.839, -4.037) ( 0.01, 0.00, 0.00) 177: electro ( 0.138, 1.937, -0.798) ( 0.138, 1.937, -0.798) ( 0.00, 0.00, 0.00) 177: 14 (-146.962, -31.735, 70.658) (-146.940, -31.723, 70.705) ( 0.02, 0.04, 0.07) 177: bond ( 62.265, 2.720, -105.238) ( 62.280, 2.728, -105.200) ( 0.02, 0.27, 0.04) 177: angle (-199.845, -11.711, 169.340) (-199.837, -11.707, 169.347) ( 0.00, 0.04, 0.00) 177: torsion ( -3.423, -15.710, 3.976) ( -3.423, -15.710, 3.976) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.752, -0.703, 4.859) ( -9.752, -0.703, 4.859) ( 0.00, 0.00, 0.00) 177: electro ( 3.792, -6.331, -2.278) ( 3.792, -6.331, -2.278) ( 0.00, 0.00, 0.00) 177: 15 ( 26.723, -0.726, -10.858) ( 26.726, -0.714, -10.856) ( 0.01, 0.94, 0.03) 177: bond ( -0.092, -2.399, -0.719) ( -0.092, -2.387, -0.718) ( 0.00, 0.53, 0.08) 177: angle ( 27.753, 2.469, -11.756) ( 27.757, 2.469, -11.754) ( 0.01, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.584, 0.797, 0.768) ( -2.584, 0.797, 0.768) ( 0.00, 0.00, 0.00) 177: electro ( 1.645, -1.594, 0.848) ( 1.645, -1.594, 0.848) ( 0.00, 0.00, 0.00) 177: 16 ( 62.434, -27.811, 26.947) ( 62.438, -27.810, 26.973) ( 0.01, 0.01, 0.10) 177: bond ( -3.261, -2.027, 15.582) ( -3.260, -2.027, 15.608) ( 0.03, 0.02, 0.16) 177: angle ( 64.819, -38.061, 8.596) ( 64.821, -38.059, 8.596) ( 0.00, 0.00, 0.00) 177: torsion ( 5.845, 10.205, 2.546) ( 5.845, 10.205, 2.546) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.040, -0.891, 3.300) ( -9.040, -0.891, 3.300) ( 0.00, 0.00, 0.00) 177: electro ( 4.070, 2.963, -3.077) ( 4.070, 2.963, -3.077) ( 0.00, 0.00, 0.00) 177: 17 (-111.712, 155.037, -72.705) (-111.687, 155.062, -72.679) ( 0.02, 0.02, 0.03) 177: bond (-61.202, 38.262, -28.857) (-61.186, 38.277, -28.840) ( 0.03, 0.04, 0.06) 177: angle (-47.834, 110.585, -38.924) (-47.825, 110.594, -38.915) ( 0.02, 0.01, 0.02) 177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya4_ctx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya8_smb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yah_eee.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb6_mnn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb7_icn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybg_tav.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybh_cie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybq_bdh.sdf 177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00) 177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18) 177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10) 177: angle ( -6.494, -32.659, -49.288) ( -6.485, -32.649, -49.279) ( 0.14, 0.03, 0.02) 177: torsion ( -0.656, -30.683, 14.655) ( -0.656, -30.683, 14.655) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.375, -3.297, -0.779) ( 2.376, -3.297, -0.779) ( 0.01, 0.00, 0.01) 177: electro ( -4.893, 0.633, 0.495) ( -4.893, 0.633, 0.495) ( 0.00, 0.00, 0.00) 177: 19 ( 47.130, -64.556, -23.523) ( 47.157, -64.529, -23.496) ( 0.06, 0.04, 0.11) 177: bond ( 6.702, -5.903, -10.312) ( 6.720, -5.885, -10.294) ( 0.28, 0.31, 0.18) 177: angle ( 35.929, -62.760, 8.488) ( 35.937, -62.752, 8.496) ( 0.02, 0.01, 0.09) 177: torsion ( -4.275, -1.779, -0.880) ( -4.275, -1.779, -0.880) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.580, 4.470, -19.699) ( 8.580, 4.470, -19.698) ( 0.00, 0.00, 0.00) 177: electro ( 0.194, 1.417, -1.119) ( 0.194, 1.417, -1.119) ( 0.00, 0.00, 0.00) 177: 20 ( 66.259, 1.063, 44.559) ( 66.286, 1.090, 44.586) ( 0.04, 2.51, 0.06) 177: bond ( 16.923, 12.912, 10.627) ( 16.941, 12.930, 10.646) ( 0.11, 0.14, 0.17) 177: angle ( 41.049, -17.605, 36.677) ( 41.058, -17.597, 36.685) ( 0.02, 0.04, 0.02) 177: torsion ( 4.433, -3.963, -2.662) ( 4.433, -3.963, -2.662) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.881, 8.342, 0.937) ( 3.882, 8.343, 0.937) ( 0.00, 0.00, 0.01) 177: electro ( -0.028, 1.377, -1.020) ( -0.028, 1.377, -1.020) ( 0.00, 0.00, 0.00) 177: 21 (161.649, -26.573, 179.307) (161.666, -26.533, 179.332) ( 0.01, 0.15, 0.01) 177: bond ( 94.358, 10.667, 108.046) ( 94.370, 10.699, 108.064) ( 0.01, 0.30, 0.02) 177: angle ( 77.084, -26.454, 48.484) ( 77.089, -26.445, 48.490) ( 0.01, 0.03, 0.01) 177: torsion ( 4.284, 1.677, -0.546) ( 4.284, 1.677, -0.545) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.887, -10.429, 18.556) ( -9.887, -10.429, 18.557) ( 0.00, 0.00, 0.00) 177: electro ( -4.190, -2.034, 4.766) ( -4.190, -2.034, 4.766) ( 0.00, 0.00, 0.00) 177: 22 ( 16.326, -2.093, -12.862) ( 16.329, -2.087, -12.851) ( 0.02, 0.27, 0.09) 177: bond ( 1.374, -9.398, -16.143) ( 1.374, -9.395, -16.132) ( 0.01, 0.04, 0.06) 177: angle ( 13.409, 3.381, -0.828) ( 13.411, 3.383, -0.828) ( 0.02, 0.06, 0.05) 177: torsion ( -2.701, 3.135, -2.055) ( -2.701, 3.135, -2.056) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.563, 3.317, 4.624) ( 4.564, 3.317, 4.624) ( 0.01, 0.00, 0.00) 177: electro ( -0.319, -2.527, 1.540) ( -0.319, -2.527, 1.540) ( 0.00, 0.00, 0.00) 177: 23 (-128.902, -31.257, -143.473) (-128.891, -31.236, -143.459) ( 0.01, 0.07, 0.01) 177: bond (-109.862, -24.952, -130.010) (-109.852, -24.937, -129.998) ( 0.01, 0.06, 0.01) 177: angle (-20.264, 1.010, -19.757) (-20.263, 1.015, -19.755) ( 0.00, 0.53, 0.01) 177: torsion ( -4.483, -0.658, 3.897) ( -4.482, -0.658, 3.897) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.898, -9.446, 3.735) ( 1.898, -9.445, 3.735) ( 0.00, 0.00, 0.00) 177: electro ( 3.808, 2.789, -1.338) ( 3.808, 2.789, -1.338) ( 0.00, 0.00, 0.00) 177: 24 ( -8.341, 2.414, -5.418) ( -8.334, 2.421, -5.413) ( 0.09, 0.30, 0.08) 177: bond ( -6.765, 6.691, -4.681) ( -6.759, 6.697, -4.679) ( 0.09, 0.08, 0.06) 177: angle ( -5.987, -8.347, -3.300) ( -5.986, -8.345, -3.298) ( 0.02, 0.02, 0.05) 177: torsion ( -0.111, 0.005, 0.168) ( -0.111, 0.005, 0.168) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.529, 4.505, 1.876) ( 4.529, 4.505, 1.876) ( 0.00, 0.00, 0.00) 177: electro ( -0.007, -0.441, 0.519) ( -0.007, -0.441, 0.519) ( 0.00, 0.00, 0.00) 177: 25 (-13.180, -6.027, 0.187) (-13.174, -6.021, 0.194) ( 0.04, 0.10, 0.14) 177: bond ( -6.492, -6.842, 7.764) ( -6.488, -6.838, 7.769) ( 0.06, 0.07, 0.07) 177: angle (-10.193, -2.422, -10.642) (-10.192, -2.420, -10.641) ( 0.01, 0.06, 0.01) 177: torsion ( 0.015, -0.018, -0.004) ( 0.015, -0.018, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.489, 3.271, 2.934) ( 3.489, 3.271, 2.934) ( 0.00, 0.00, 0.00) 177: electro ( 0.001, -0.016, 0.136) ( 0.001, -0.016, 0.136) ( 0.00, 0.00, 0.00) 177: 26 ( -6.072, -6.676, -11.912) ( -6.068, -6.669, -11.903) ( 0.07, 0.10, 0.07) 177: bond ( 4.340, -7.274, -8.578) ( 4.342, -7.268, -8.571) ( 0.04, 0.07, 0.08) 177: angle (-14.802, -2.793, -5.131) (-14.800, -2.791, -5.130) ( 0.01, 0.05, 0.02) 177: torsion ( -0.025, 0.231, -0.209) ( -0.025, 0.231, -0.209) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.175, 3.216, 1.878) ( 4.175, 3.216, 1.878) ( 0.00, 0.00, 0.00) 177: electro ( 0.239, -0.056, 0.129) ( 0.239, -0.056, 0.129) ( 0.00, 0.00, 0.00) 177: 27 ( -7.930, 6.898, 0.377) ( -7.923, 6.906, 0.381) ( 0.10, 0.11, 0.16) 177: bond ( -7.674, 7.398, -4.124) ( -7.668, 7.404, -4.122) ( 0.08, 0.08, 0.05) 177: angle ( -4.404, 2.474, 12.635) ( -4.403, 2.475, 12.637) ( 0.02, 0.05, 0.02) 177: torsion ( -0.939, -0.873, 0.177) ( -0.939, -0.873, 0.177) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.164, -1.720, -8.316) ( 5.164, -1.720, -8.316) ( 0.00, 0.00, 0.00) 177: electro ( -0.077, -0.380, 0.004) ( -0.077, -0.380, 0.004) ( 0.00, 0.00, 0.00) 177: 28 ( -1.673, 11.278, 8.469) ( -1.664, 11.283, 8.474) ( 0.50, 0.05, 0.06) 177: bond ( 7.443, 5.640, 5.085) ( 7.450, 5.644, 5.088) ( 0.09, 0.07, 0.06) 177: angle (-12.872, 8.560, 9.347) (-12.871, 8.561, 9.348) ( 0.01, 0.02, 0.02) 177: torsion ( -0.163, 0.947, -0.812) ( -0.163, 0.947, -0.812) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.057, -3.384, -5.345) ( 4.057, -3.384, -5.345) ( 0.00, 0.00, 0.00) 177: electro ( -0.138, -0.486, 0.195) ( -0.138, -0.486, 0.195) ( 0.00, 0.00, 0.00) 177: 29 (-11.864, 1.706, 10.277) (-11.860, 1.712, 10.285) ( 0.04, 0.36, 0.08) 177: bond ( -6.333, -7.421, 8.992) ( -6.330, -7.416, 8.999) ( 0.05, 0.06, 0.07) 177: angle ( -7.898, 12.822, 5.013) ( -7.897, 12.824, 5.014) ( 0.02, 0.01, 0.02) 177: torsion ( 0.783, -0.088, 0.479) ( 0.783, -0.088, 0.479) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.664, -3.431, -4.196) ( 1.664, -3.431, -4.196) ( 0.00, 0.00, 0.00) 177: electro ( -0.080, -0.176, -0.010) ( -0.080, -0.176, -0.010) ( 0.00, 0.00, 0.00) 177: 30 ( 7.091, 27.558, 8.407) ( 7.093, 27.573, 8.409) ( 0.03, 0.05, 0.02) 177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01) 177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01) 177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yc1_4bc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ycl_kri.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydr_iqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yds_iqs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydt_iqb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yfw_4aa.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00) 177: 31 (-22.391, 51.361, -14.964) (-22.388, 51.382, -14.956) ( 0.01, 0.04, 0.05) 177: bond ( 6.860, 28.919, 15.644) ( 6.861, 28.939, 15.650) ( 0.02, 0.07, 0.04) 177: angle (-41.399, 32.772, -42.455) (-41.398, 32.773, -42.454) ( 0.00, 0.00, 0.00) 177: torsion ( -0.709, -0.239, 0.753) ( -0.709, -0.239, 0.753) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.115, -10.092, 3.590) ( 3.115, -10.092, 3.590) ( 0.00, 0.00, 0.00) 177: electro ( 9.743, 0.001, 7.505) ( 9.743, 0.001, 7.505) ( 0.00, 0.00, 0.00) 177: ok 32 # gradients 177: ok 33 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 9.939, -1.844, 0.003) ( 9.975, -1.828, 0.032) ( 0.36, 0.87, 0.01) 177: bond ( 3.343, -0.578, 0.071) ( 3.368, -0.569, 0.092) ( 0.74, 0.55, 0.15) 177: angle ( 31.094, -5.861, -0.074) ( 31.105, -5.859, -0.069) ( 0.03, 0.05, 0.04) 177: torsion ( 0.003, 0.006, -0.008) ( 0.003, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: oop ( 0.000, 0.002, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 177: vdw (-23.368, 4.375, 0.016) (-23.367, 4.375, 0.016) ( 0.00, 0.00, 0.00) 177: electro ( -1.134, 0.212, 0.001) ( -1.134, 0.212, 0.001) ( 0.00, 0.00, 0.00) 177: 2 ( 28.160, 0.299, 9.627) ( 28.197, 0.315, 9.655) ( 0.13, 0.47, 0.29) 177: bond ( 65.349, -12.154, 0.347) ( 65.377, -12.146, 0.365) ( 0.04, 0.07, 0.64) 177: angle (-20.964, 1.627, -3.468) (-20.956, 1.630, -3.461) ( 0.04, 0.21, 0.21) 177: torsion ( -0.099, -0.520, 0.342) ( -0.099, -0.517, 0.343) ( 0.00, 0.18, 0.05) 177: oop ( -0.006, -0.032, 0.021) ( -0.006, -0.031, 0.021) ( 0.00, 0.00, 0.00) 177: vdw (-14.566, 12.237, 14.094) (-14.566, 12.237, 14.095) ( 0.00, 0.00, 0.00) 177: electro ( -1.554, -0.858, -1.709) ( -1.554, -0.858, -1.709) ( 0.00, 0.00, 0.00) 177: 3 (-45.505, -25.091, -54.783) (-45.469, -25.075, -54.756) ( 0.08, 0.06, 0.05) 177: bond (-27.912, -50.685, -84.497) (-27.885, -50.676, -84.479) ( 0.10, 0.02, 0.02) 177: angle (-31.895, 12.396, 11.675) (-31.886, 12.399, 11.682) ( 0.03, 0.03, 0.06) 177: torsion ( 0.506, 2.702, -1.797) ( 0.507, 2.705, -1.796) ( 0.01, 0.12, 0.08) 177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 13.729, 10.503, 19.852) ( 13.730, 10.503, 19.852) ( 0.00, 0.00, 0.00) 177: electro ( 0.064, -0.017, -0.009) ( 0.064, -0.017, -0.009) ( 0.00, 0.00, 0.00) 177: 4 (-100.866, 18.886, 0.220) (-100.831, 18.902, 0.248) ( 0.04, 0.09, 0.62) 177: bond (-146.522, 27.515, 0.261) (-146.497, 27.525, 0.282) ( 0.02, 0.03, 0.54) 177: angle ( 25.917, -4.877, -0.055) ( 25.927, -4.873, -0.049) ( 0.04, 0.08, 0.03) 177: torsion ( -0.011, -0.056, 0.029) ( -0.011, -0.053, 0.030) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.650, -3.678, -0.015) ( 19.651, -3.678, -0.015) ( 0.00, 0.00, 0.00) 177: electro ( 0.100, -0.019, -0.000) ( 0.100, -0.019, -0.000) ( 0.00, 0.00, 0.00) 177: 5 (-33.743, 39.837, 54.381) (-33.706, 39.853, 54.408) ( 0.11, 0.04, 0.05) 177: bond ( -7.951, 57.195, 84.198) ( -7.923, 57.203, 84.216) ( 0.35, 0.01, 0.02) 177: angle (-34.355, -0.042, -11.650) (-34.346, -0.038, -11.643) ( 0.02, 0.02, 0.06) 177: torsion ( -0.473, -2.543, 1.684) ( -0.473, -2.540, 1.686) ( 0.01, 0.12, 0.08) 178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) 178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) 178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) 178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) 178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) 178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) 178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) 178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) 178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) 178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) 178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) 178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) 178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) 178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) 178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) 178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) 178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) 178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) 178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) 178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) 178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) 178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) 178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) 178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) 178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) 178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) 178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) 178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) 178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) 178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) 178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) 178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.002, -0.010, 0.007) ( -0.002, -0.010, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 8.972, -14.754, -19.867) ( 8.972, -14.754, -19.866) ( 0.00, 0.00, 0.00) 177: electro ( 0.066, -0.008, 0.009) ( 0.066, -0.008, 0.009) ( 0.00, 0.00, 0.00) 177: 6 ( 26.431, -10.762, -9.864) ( 26.468, -10.746, -9.836) ( 0.14, 0.15, 0.28) 177: bond ( 65.571, -12.525, -0.673) ( 65.598, -12.516, -0.654) ( 0.04, 0.07, 1.25) 177: angle (-20.069, 6.056, 3.500) (-20.061, 6.059, 3.507) ( 0.04, 0.05, 0.20) 177: torsion ( 0.082, 0.448, -0.301) ( 0.082, 0.451, -0.299) ( 0.00, 0.16, 0.05) 177: oop ( 0.006, 0.030, -0.021) ( 0.006, 0.031, -0.020) ( 0.00, 0.00, 0.00) 177: vdw (-18.022, -6.133, -14.081) (-18.022, -6.133, -14.080) ( 0.00, 0.00, 0.00) 177: electro ( -1.136, 1.362, 1.710) ( -1.136, 1.362, 1.710) ( 0.00, 0.00, 0.00) 177: 7 ( 43.541, -7.873, -0.219) ( 43.576, -7.844, -0.204) ( 0.08, 0.37, 0.33) 177: bond ( 62.966, -11.497, -0.240) ( 62.991, -11.476, -0.232) ( 0.04, 0.18, 0.18) 177: angle ( -8.473, 1.575, 0.022) ( -8.463, 1.581, 0.026) ( 0.12, 0.39, 0.01) 177: torsion ( -0.001, -0.004, 0.001) ( -0.001, -0.003, 0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.001) ( -0.000, -0.000, -0.001) ( 0.00, 0.00, 0.00) 177: vdw (-10.662, 2.000, -0.002) (-10.661, 2.000, -0.001) ( 0.01, 0.01, 0.00) 177: electro ( -0.290, 0.054, 0.000) ( -0.290, 0.054, 0.000) ( 0.00, 0.00, 0.00) 177: 8 (-21.512, 8.533, -2.211) (-21.475, 8.561, -2.197) ( 0.17, 0.33, 0.64) 177: bond (-14.149, -11.677, 8.514) (-14.120, -11.658, 8.521) ( 0.20, 0.16, 0.08) 177: angle ( 3.182, -11.624, 6.552) ( 3.190, -11.617, 6.555) ( 0.26, 0.06, 0.04) 177: torsion ( 0.078, 0.413, 0.693) ( 0.078, 0.415, 0.697) ( 0.00, 0.06, 0.28) 177: oop ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.010) ( 0.00, 0.00, 0.00) 177: vdw (-10.303, 31.921, -18.294) (-10.303, 31.922, -18.294) ( 0.00, 0.00, 0.00) 177: electro ( -0.319, -0.494, 0.334) ( -0.319, -0.494, 0.334) ( 0.00, 0.00, 0.00) 177: 9 ( 48.973, 3.976, -7.897) ( 49.009, 4.004, -7.883) ( 0.08, 0.71, 0.17) 177: bond ( 14.699, -28.406, 15.232) ( 14.727, -28.387, 15.238) ( 0.19, 0.07, 0.04) 177: angle ( 10.705, 7.865, -5.884) ( 10.713, 7.872, -5.882) ( 0.07, 0.09, 0.04) 177: torsion ( -0.002, -0.014, -0.025) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.01) 177: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 177: vdw ( 23.330, 24.333, -17.077) ( 23.331, 24.334, -17.077) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, 0.197, -0.145) ( 0.241, 0.197, -0.145) ( 0.00, 0.00, 0.00) 177: 10 (-17.572, 3.303, 0.003) (-17.551, 3.326, 0.014) ( 0.12, 0.71, 0.00) 177: bond (-30.271, 5.697, -0.018) (-30.260, 5.718, -0.010) ( 0.04, 0.37, 0.01) 177: angle ( -9.557, 1.759, 0.022) ( -9.549, 1.761, 0.022) ( 0.09, 0.08, 0.00) 177: torsion ( 0.002, 0.010, 0.016) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 24.936, -4.665, -0.019) ( 24.936, -4.665, -0.019) ( 0.00, 0.00, 0.00) 177: electro ( -2.681, 0.502, 0.002) ( -2.681, 0.502, 0.002) ( 0.00, 0.00, 0.00) 177: 11 ( 43.607, -21.492, 7.803) ( 43.645, -21.465, 7.816) ( 0.09, 0.13, 0.17) 177: bond ( 23.408, 21.070, -15.181) ( 23.439, 21.088, -15.174) ( 0.13, 0.08, 0.04) 177: angle ( 7.071, -11.144, 5.829) ( 7.078, -11.137, 5.832) ( 0.11, 0.07, 0.04) 177: torsion ( -0.004, -0.020, -0.035) ( -0.004, -0.019, -0.031) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.002, -0.004) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 177: vdw ( 12.978, -31.126, 17.049) ( 12.978, -31.125, 17.049) ( 0.00, 0.00, 0.00) 177: electro ( 0.154, -0.270, 0.145) ( 0.154, -0.270, 0.145) ( 0.00, 0.00, 0.00) 177: 12 (-22.333, -0.735, 2.460) (-22.296, -0.706, 2.474) ( 0.16, 2.08, 0.57) 177: bond ( -8.286, 15.559, -8.353) ( -8.259, 15.579, -8.346) ( 0.33, 0.13, 0.08) 177: angle ( 7.262, 9.568, -6.515) ( 7.270, 9.575, -6.513) ( 0.12, 0.07, 0.04) 177: torsion ( -0.075, -0.398, -0.671) ( -0.075, -0.397, -0.667) ( 0.00, 0.06, 0.27) 177: oop ( 0.001, 0.007, 0.012) ( 0.001, 0.008, 0.013) ( 0.00, 0.00, 0.00) 177: vdw (-21.116, -26.047, 18.320) (-21.116, -26.047, 18.321) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.576, -0.333) ( -0.119, 0.576, -0.333) ( 0.00, 0.00, 0.00) 177: 13 ( -3.438, -4.662, 3.047) ( -3.431, -4.655, 3.051) ( 0.21, 0.17, 0.14) 177: bond ( -3.155, -3.471, 2.414) ( -3.150, -3.464, 2.417) ( 0.16, 0.18, 0.12) 177: angle ( -1.327, 0.924, -0.402) ( -1.325, 0.925, -0.401) ( 0.16, 0.10, 0.01) 177: torsion ( -0.010, -0.054, -0.092) ( -0.010, -0.054, -0.091) ( 0.00, 0.00, 0.01) 177: oop ( -0.001, -0.003, -0.005) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) 177: vdw ( 0.656, -1.568, 0.868) ( 0.656, -1.568, 0.868) ( 0.00, 0.00, 0.00) 177: electro ( 0.399, -0.490, 0.264) ( 0.399, -0.490, 0.264) ( 0.00, 0.00, 0.00) 177: 14 ( -1.038, -6.052, 3.764) ( -1.032, -6.042, 3.767) ( 0.51, 0.16, 0.10) 177: bond ( 1.964, -3.904, 2.094) ( 1.966, -3.895, 2.096) ( 0.12, 0.24, 0.13) 177: angle ( -4.094, -1.377, 1.278) ( -4.091, -1.377, 1.278) ( 0.07, 0.03, 0.02) 177: torsion ( 0.005, 0.024, 0.041) ( 0.005, 0.025, 0.041) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.289, 0.109, -0.100) ( 0.289, 0.109, -0.100) ( 0.00, 0.00, 0.00) 177: electro ( 0.800, -0.904, 0.451) ( 0.800, -0.904, 0.451) ( 0.00, 0.00, 0.00) 177: 15 ( 39.547, 17.387, 40.717) ( 39.575, 17.414, 40.744) ( 0.07, 0.15, 0.07) 177: bond ( 13.148, 10.036, 18.899) ( 13.166, 10.055, 18.918) ( 0.14, 0.19, 0.10) 177: angle ( 18.212, 2.244, 10.544) ( 18.220, 2.251, 10.551) ( 0.05, 0.30, 0.07) 177: torsion ( -0.087, -0.474, 0.315) ( -0.087, -0.473, 0.315) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.697, 5.765, 11.093) ( 7.697, 5.765, 11.094) ( 0.01, 0.00, 0.00) 177: electro ( 0.577, -0.184, -0.134) ( 0.577, -0.184, -0.134) ( 0.00, 0.00, 0.00) 177: 16 (-21.609, 4.057, 0.045) (-21.594, 4.059, 0.048) ( 0.07, 0.05, 0.01) 177: bond ( -9.567, 1.788, 0.006) ( -9.552, 1.789, 0.006) ( 0.15, 0.03, 0.00) 177: angle ( 0.003, 0.018, 0.026) ( 0.004, 0.019, 0.028) ( 0.00, 0.00, 0.01) 177: torsion ( -0.001, -0.005, 0.003) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( -8.832, 1.655, 0.008) ( -8.832, 1.655, 0.008) ( 0.00, 0.01, 0.00) 177: electro ( -3.213, 0.602, 0.002) ( -3.213, 0.602, 0.002) ( 0.00, 0.00, 0.00) 177: 17 (-27.099, 9.944, 6.522) (-27.093, 9.949, 6.531) ( 0.02, 0.05, 0.14) 177: bond ( -2.971, 3.963, 5.094) ( -2.968, 3.968, 5.102) ( 0.09, 0.12, 0.15) 177: angle ( 5.464, 0.715, 2.624) ( 5.467, 0.715, 2.625) ( 0.05, 0.00, 0.02) 177: torsion ( -0.047, -0.247, 0.164) ( -0.047, -0.246, 0.164) ( 0.00, 0.01, 0.00) 177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: vdw (-34.109, 3.803, -5.190) (-34.108, 3.803, -5.190) ( 0.00, 0.00, 0.00) 177: electro ( 4.561, 1.700, 3.837) ( 4.561, 1.700, 3.837) ( 0.00, 0.00, 0.00) 177: 18 ( 30.504, -30.620, -40.444) ( 30.531, -30.594, -40.417) ( 0.09, 0.09, 0.07) 177: bond ( 8.498, -14.006, -18.729) ( 8.516, -13.988, -18.710) ( 0.21, 0.13, 0.10) 177: angle ( 16.251, -8.841, -10.464) ( 16.259, -8.834, -10.457) ( 0.05, 0.08, 0.07) 177: torsion ( 0.079, 0.420, -0.281) ( 0.079, 0.420, -0.280) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.071, -8.155, -11.104) ( 5.072, -8.155, -11.103) ( 0.01, 0.00, 0.00) 177: electro ( 0.605, -0.037, 0.133) ( 0.605, -0.037, 0.133) ( 0.00, 0.00, 0.00) 177: 19 (-28.792, 0.611, -6.408) (-28.783, 0.615, -6.399) ( 0.03, 0.21, 0.14) 177: bond ( -4.128, -2.571, -5.000) ( -4.122, -2.569, -4.992) ( 0.13, 0.08, 0.16) 177: angle ( 4.816, -2.635, -2.623) ( 4.818, -2.635, -2.623) ( 0.04, 0.02, 0.02) 177: torsion ( 0.046, 0.249, -0.167) ( 0.046, 0.250, -0.167) ( 0.00, 0.01, 0.00) 177: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.011, 0.007) ( 0.00, 0.00, 0.00) 177: vdw (-33.156, 8.814, 5.218) (-33.155, 8.814, 5.218) ( 0.00, 0.00, 0.00) 177: electro ( 3.632, -3.234, -3.843) ( 3.632, -3.234, -3.843) ( 0.00, 0.00, 0.00) 177: 20 ( -1.417, 5.561, -3.069) ( -1.412, 5.572, -3.065) ( 0.32, 0.19, 0.14) 177: bond ( -1.679, 4.331, -2.400) ( -1.677, 4.341, -2.397) ( 0.09, 0.23, 0.13) 177: angle ( -1.475, -0.360, 0.378) ( -1.472, -0.360, 0.379) ( 0.21, 0.01, 0.01) 177: torsion ( 0.009, 0.049, 0.083) ( 0.009, 0.050, 0.084) ( 0.00, 0.00, 0.01) 177: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.004) ( 0.00, 0.00, 0.00) 177: vdw ( 1.178, 1.225, -0.870) ( 1.178, 1.225, -0.870) ( 0.01, 0.00, 0.00) 177: electro ( 0.549, 0.313, -0.265) ( 0.549, 0.313, -0.265) ( 0.00, 0.00, 0.00) 177: 21 ( 1.256, 6.103, -3.821) ( 1.264, 6.110, -3.817) ( 0.66, 0.11, 0.10) 177: bond ( 3.309, 2.985, -2.153) ( 3.315, 2.991, -2.151) ( 0.19, 0.17, 0.12) 177: angle ( -3.351, 2.788, -1.285) ( -3.350, 2.790, -1.284) ( 0.06, 0.05, 0.02) 177: torsion ( -0.003, -0.018, -0.030) ( -0.003, -0.017, -0.029) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.230, -0.206, 0.099) ( 0.230, -0.206, 0.099) ( 0.00, 0.00, 0.00) 177: electro ( 1.072, 0.553, -0.452) ( 1.072, 0.553, -0.452) ( 0.00, 0.00, 0.00) 177: 22 ( 4.183, 6.263, -8.296) ( 4.188, 6.272, -8.290) ( 0.12, 0.14, 0.06) 177: bond ( -3.539, 5.280, -3.647) ( -3.536, 5.287, -3.644) ( 0.09, 0.14, 0.10) 177: angle ( 8.074, -0.673, -8.814) ( 8.075, -0.672, -8.812) ( 0.02, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.302, 1.409, 4.011) ( -0.302, 1.409, 4.011) ( 0.00, 0.00, 0.00) 177: electro ( -0.049, 0.248, 0.155) ( -0.049, 0.248, 0.155) ( 0.00, 0.00, 0.00) 177: 23 ( 1.760, -9.935, 3.608) ( 1.768, -9.928, 3.612) ( 0.42, 0.07, 0.11) 177: bond ( -4.804, -4.755, 2.671) ( -4.798, -4.749, 2.673) ( 0.13, 0.13, 0.07) 177: angle ( 6.694, -7.578, -1.445) ( 6.695, -7.577, -1.443) ( 0.02, 0.01, 0.14) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.003, 2.330, 2.074) ( -0.003, 2.330, 2.074) ( 0.00, 0.00, 0.00) 177: electro ( -0.127, 0.067, 0.308) ( -0.127, 0.067, 0.308) ( 0.00, 0.00, 0.00) 177: 24 ( 19.965, -2.748, 0.181) ( 19.972, -2.743, 0.189) ( 0.03, 0.18, 0.14) 177: bond ( 4.537, -3.942, -5.382) ( 4.541, -3.938, -5.375) ( 0.10, 0.09, 0.12) 177: angle (-13.992, -2.615, -9.907) (-13.990, -2.614, -9.906) ( 0.01, 0.06, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygc_905.sdf 177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00) 177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06) 177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10) 177: angle ( 7.750, -2.293, 8.703) ( 7.751, -2.291, 8.705) ( 0.01, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.787, -1.191, -3.976) ( -0.787, -1.191, -3.976) ( 0.00, 0.00, 0.00) 177: electro ( -0.137, -0.213, -0.155) ( -0.137, -0.213, -0.155) ( 0.00, 0.00, 0.00) 177: 26 ( 19.499, -4.596, -0.325) ( 19.508, -4.593, -0.317) ( 0.05, 0.07, 0.25) 177: bond ( 5.574, 2.012, 5.268) ( 5.581, 2.013, 5.275) ( 0.13, 0.05, 0.12) 177: angle (-12.096, 7.610, 9.892) (-12.095, 7.612, 9.894) ( 0.01, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 26.986, -14.368, -15.473) ( 26.987, -14.368, -15.473) ( 0.00, 0.00, 0.00) 177: electro ( -0.965, 0.151, -0.012) ( -0.965, 0.151, -0.012) ( 0.00, 0.00, 0.00) 177: 27 ( 5.268, 8.549, -3.580) ( 5.272, 8.559, -3.576) ( 0.07, 0.13, 0.11) 177: bond ( -2.739, 6.061, -2.633) ( -2.737, 6.071, -2.631) ( 0.08, 0.17, 0.07) 177: angle ( 9.010, 4.695, 1.457) ( 9.012, 4.695, 1.459) ( 0.02, 0.01, 0.14) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.860, -2.190, -2.096) ( -0.860, -2.190, -2.096) ( 0.00, 0.00, 0.00) 177: electro ( -0.142, -0.017, -0.308) ( -0.142, -0.017, -0.308) ( 0.00, 0.00, 0.00) 177: ok 34 # gradients 177: ok 35 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (217.209, 187.514, 330.409) (217.234, 187.528, 330.435) ( 0.01, 0.01, 0.01) 177: bond (211.685, 155.105, 283.667) (211.703, 155.111, 283.687) ( 0.01, 0.00, 0.01) 177: angle ( -3.964, 51.185, 16.965) ( -3.958, 51.192, 16.972) ( 0.14, 0.01, 0.04) 177: torsion ( -2.356, -23.585, 13.663) ( -2.356, -23.584, 13.663) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.690, 6.517, 14.239) ( 8.691, 6.517, 14.240) ( 0.00, 0.00, 0.00) 177: electro ( 3.155, -1.708, 1.874) ( 3.155, -1.708, 1.874) ( 0.00, 0.00, 0.00) 177: 2 (-126.283, 23.279, 78.476) (-126.255, 23.305, 78.505) ( 0.02, 0.11, 0.04) 177: bond (-83.933, 34.546, 58.541) (-83.914, 34.565, 58.559) ( 0.02, 0.05, 0.03) 177: angle (-25.194, -15.507, -5.861) (-25.186, -15.499, -5.852) ( 0.03, 0.05, 0.16) 177: torsion ( -0.848, 3.185, 0.882) ( -0.847, 3.186, 0.883) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-16.236, 0.628, 23.904) (-16.236, 0.628, 23.905) ( 0.00, 0.00, 0.00) 177: electro ( -0.073, 0.426, 1.009) ( -0.073, 0.426, 1.009) ( 0.00, 0.00, 0.00) 177: 3 (-101.376, -91.619, 80.919) (-101.347, -91.592, 80.946) ( 0.03, 0.03, 0.03) 177: bond (-54.446, -68.193, 60.016) (-54.428, -68.175, 60.035) ( 0.03, 0.03, 0.03) 177: angle (-20.728, -10.594, 8.671) (-20.719, -10.586, 8.679) ( 0.04, 0.08, 0.10) 177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00) 177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) 177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) 177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) 177: angle ( 17.681, -1.428, 19.899) ( 17.688, -1.421, 19.905) ( 0.03, 0.51, 0.03) 177: torsion ( -0.986, 6.062, 0.679) ( -0.986, 6.063, 0.679) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.762, -4.223, -14.758) (-11.761, -4.223, -14.758) ( 0.00, 0.00, 0.00) 177: electro ( -0.681, -0.389, -2.248) ( -0.681, -0.389, -2.248) ( 0.00, 0.00, 0.00) 177: 5 (113.406, -39.406, -104.121) (113.433, -39.380, -104.093) ( 0.02, 0.07, 0.03) 177: bond ( 80.632, -35.303, -58.525) ( 80.651, -35.285, -58.507) ( 0.02, 0.05, 0.03) 177: angle ( 14.870, -2.308, -19.874) ( 14.879, -2.300, -19.865) ( 0.06, 0.34, 0.05) 177: torsion ( 0.122, -2.184, -1.544) ( 0.123, -2.184, -1.543) ( 0.00, 0.02, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 17.613, 0.250, -24.092) ( 17.613, 0.250, -24.092) ( 0.00, 0.00, 0.00) 177: electro ( 0.168, 0.139, -0.086) ( 0.168, 0.139, -0.086) ( 0.00, 0.00, 0.00) 177: 6 ( 82.709, 70.383, -104.203) ( 82.737, 70.410, -104.175) ( 0.03, 0.04, 0.03) 177: bond ( 54.952, 69.597, -60.182) ( 54.970, 69.616, -60.163) ( 0.03, 0.03, 0.03) 177: angle ( -1.834, -9.782, -31.818) ( -1.825, -9.774, -31.809) ( 0.50, 0.08, 0.03) 177: torsion ( 2.726, 0.984, -0.073) ( 2.727, 0.984, -0.073) ( 0.01, 0.04, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 26.430, 8.903, -12.275) ( 26.431, 8.903, -12.275) ( 0.00, 0.00, 0.00) 177: electro ( 0.434, 0.681, 0.145) ( 0.434, 0.681, 0.145) ( 0.00, 0.00, 0.00) 177: 7 (-81.366, -64.293, -112.248) (-81.339, -64.266, -112.220) ( 0.03, 0.04, 0.02) 177: bond (-49.826, -55.720, -73.216) (-49.807, -55.701, -73.197) ( 0.04, 0.03, 0.03) 177: angle (-25.623, -7.932, -31.950) (-25.615, -7.925, -31.942) ( 0.03, 0.10, 0.03) 177: torsion ( -0.025, 0.016, 0.004) ( -0.025, 0.016, 0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.002, -0.680, -7.188) ( -6.002, -0.680, -7.188) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.023, 0.102) ( 0.110, 0.023, 0.102) ( 0.00, 0.00, 0.00) 177: 8 (-84.909, -97.294, -211.537) (-84.886, -97.258, -211.505) ( 0.03, 0.04, 0.02) 177: bond (-64.569, -159.993, -205.131) (-64.552, -159.963, -205.104) ( 0.03, 0.02, 0.01) 177: angle (-21.580, 8.756, 34.671) (-21.575, 8.761, 34.675) ( 0.02, 0.06, 0.01) 177: torsion ( 0.086, 52.261, -45.427) ( 0.086, 52.262, -45.427) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.392, 1.198, 4.044) ( 1.392, 1.198, 4.044) ( 0.01, 0.01, 0.00) 177: electro ( -0.238, 0.483, 0.307) ( -0.238, 0.483, 0.307) ( 0.00, 0.00, 0.00) 177: 9 ( 47.135, -20.490, -79.746) ( 47.138, -20.486, -79.727) ( 0.01, 0.02, 0.02) 177: bond ( 23.650, 25.473, -69.737) ( 23.653, 25.475, -69.719) ( 0.01, 0.01, 0.03) 177: angle ( 7.691, -29.676, -8.234) ( 7.692, -29.675, -8.234) ( 0.01, 0.00, 0.00) 177: torsion ( 10.115, -17.057, -2.801) ( 10.114, -17.057, -2.801) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) 177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) 177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) 177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) 177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) 177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.779, 5.337, 5.446) ( -3.778, 5.337, 5.446) ( 0.01, 0.00, 0.00) 177: electro ( 0.314, -3.023, -1.802) ( 0.314, -3.023, -1.802) ( 0.00, 0.00, 0.00) 177: 11 (-91.763, -3.754, 31.627) (-91.731, -3.718, 31.634) ( 0.04, 0.95, 0.02) 177: bond (-115.629, 31.876, 11.097) (-115.607, 31.903, 11.099) ( 0.02, 0.09, 0.02) 177: angle ( 40.424, -23.656, -4.616) ( 40.434, -23.649, -4.615) ( 0.02, 0.03, 0.02) 177: torsion ( -3.029, -18.365, 20.747) ( -3.029, -18.365, 20.751) ( 0.00, 0.00, 0.02) 177: oop ( 0.009, 0.135, -0.575) ( 0.009, 0.135, -0.575) ( 0.00, 0.00, 0.01) 177: vdw (-16.945, 5.217, 3.707) (-16.944, 5.217, 3.707) ( 0.00, 0.00, 0.00) 177: electro ( 3.407, 1.040, 1.267) ( 3.407, 1.040, 1.267) ( 0.00, 0.00, 0.00) 177: 12 (-16.917, 0.368, -2.780) (-16.880, 0.403, -2.771) ( 0.22, 1.29, 0.30) 177: bond ( -8.035, -13.185, -3.327) ( -8.007, -13.159, -3.325) ( 0.34, 0.20, 0.05) 177: angle ( 6.508, 32.172, 7.826) ( 6.518, 32.180, 7.827) ( 0.14, 0.03, 0.01) 177: torsion ( 0.011, 0.610, -2.907) ( 0.011, 0.610, -2.901) ( 0.00, 0.02, 0.19) 177: oop ( -0.005, 0.065, -0.288) ( -0.005, 0.066, -0.287) ( 0.00, 0.00, 0.02) 177: vdw (-15.584, -19.036, -3.769) (-15.584, -19.036, -3.769) ( 0.00, 0.00, 0.00) 177: electro ( 0.187, -0.259, -0.316) ( 0.187, -0.259, -0.316) ( 0.00, 0.00, 0.00) 177: 13 ( 11.270, -95.690, -41.525) ( 11.309, -95.656, -41.516) ( 0.34, 0.04, 0.02) 177: bond ( 28.466, 16.983, 3.015) ( 28.496, 17.006, 3.017) ( 0.11, 0.14, 0.06) 177: angle ( 3.964, -95.948, -24.764) ( 3.972, -95.938, -24.764) ( 0.19, 0.01, 0.00) 177: torsion ( -0.141, 1.849, -7.029) ( -0.141, 1.849, -7.023) ( 0.00, 0.02, 0.08) 177: oop ( -0.018, 0.196, -0.781) ( -0.018, 0.196, -0.780) ( 0.00, 0.00, 0.06) 177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00) 177: electro ( 0.669, -0.364, -0.121) ( 0.669, -0.364, -0.121) ( 0.00, 0.00, 0.00) 177: 14 (-140.188, 98.160, 73.920) (-140.150, 98.198, 73.928) ( 0.03, 0.04, 0.01) 177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01) 177: angle (-60.873, 53.130, 19.549) (-60.863, 53.140, 19.549) ( 0.02, 0.02, 0.00) 177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01) 177: oop ( 0.007, -0.075, 0.304) ( 0.007, -0.075, 0.304) ( 0.00, 0.00, 0.00) 177: vdw ( 6.636, -3.098, -8.519) ( 6.637, -3.098, -8.519) ( 0.01, 0.01, 0.00) 177: electro ( -2.809, 1.240, -1.070) ( -2.809, 1.240, -1.070) ( 0.00, 0.00, 0.00) 177: 15 (232.724, 225.345, 56.880) (232.765, 225.385, 56.890) ( 0.02, 0.02, 0.02) 177: bond (208.431, 186.218, 54.498) (208.462, 186.248, 54.502) ( 0.01, 0.02, 0.01) 177: angle ( 7.144, 16.209, 14.422) ( 7.154, 16.218, 14.423) ( 0.14, 0.06, 0.01) 177: torsion ( 0.685, 3.522, -15.763) ( 0.685, 3.523, -15.757) ( 0.01, 0.02, 0.03) 177: oop ( 0.010, 0.195, -0.759) ( 0.010, 0.195, -0.758) ( 0.00, 0.00, 0.00) 177: vdw ( 19.014, 18.420, 4.425) ( 19.014, 18.420, 4.425) ( 0.00, 0.00, 0.00) 177: electro ( -2.560, 0.781, 0.056) ( -2.560, 0.781, 0.056) ( 0.00, 0.00, 0.00) 177: 16 (-27.321, 38.880, -5.682) (-27.282, 38.914, -5.673) ( 0.14, 0.09, 0.16) 177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) 177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) 177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygj_rmc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygk_rrc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhj_r6c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_1mm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_p22.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi1_1tb.sdf 178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) 178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) 178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) 178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) 178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) 178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) 178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) 178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) 178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) 178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) 178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) 178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) 178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) 178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) 178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) 178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) 178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) 178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) 178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) 178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) 178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) 178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) 178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) 178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) 178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) 178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) 178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) 178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) 178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) 178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) 178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi3_ly2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yim_cm4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yin_cm3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yki_nfz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ykr_628.sdf 177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) 177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) 177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) 177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15) 177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00) 177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02) 177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00) 177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00) 177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02) 177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02) 177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02) 177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00) 177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00) 177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02) 177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02) 177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03) 177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00) 177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00) 177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01) 177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00) 177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01) 177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00) 177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00) 177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02) 177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01) 177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00) 177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00) 177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00) 177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01) 177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00) 177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01) 177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ymt_dr9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynd_sfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynh_suo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yni_sug.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynj_srn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yns_hpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yol_s03.sdf 177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) 177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) 177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) 177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00) 177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00) 177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00) 177: 24 (-67.290, -9.475, -27.056) (-67.249, -9.439, -27.047) ( 0.06, 0.38, 0.04) 177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06) 177: angle (-40.862, 34.218, -18.476) (-40.855, 34.229, -18.475) ( 0.02, 0.03, 0.01) 177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00) 177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00) 177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01) 177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00) 177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01) 177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00) 177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00) 177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02) 177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00) 177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01) 177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00) 177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00) 177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01) 177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00) 177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00) 177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00) 177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00) 177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02) 177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05) 177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01) 177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00) 177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) 177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) 177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1you_pfd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yow_p0e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yp9_uiz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yqy_915.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yrs_l47.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yry_msg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvf_ph7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvj_4st.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvm_tmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvx_ipc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvz_jpc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw2_pgj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw7_a41.sdf 177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) 177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.348, -10.851, -0.672) ( -3.348, -10.850, -0.672) ( 0.00, 0.00, 0.00) 177: electro ( 1.774, -1.636, 2.064) ( 1.774, -1.636, 2.064) ( 0.00, 0.00, 0.00) 177: 30 ( 28.568, 118.247, 2.614) ( 28.595, 118.276, 2.641) ( 0.10, 0.02, 1.02) 177: bond ( 26.025, 1.138, 9.660) ( 26.044, 1.157, 9.680) ( 0.07, 1.67, 0.20) 177: angle ( -2.031, 105.588, -8.649) ( -2.023, 105.597, -8.642) ( 0.39, 0.01, 0.08) 177: torsion ( -0.265, 0.055, 0.711) ( -0.265, 0.055, 0.711) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.833, 12.485, 0.837) ( 4.833, 12.485, 0.837) ( 0.00, 0.00, 0.00) 177: electro ( 0.006, -1.018, 0.054) ( 0.006, -1.018, 0.054) ( 0.00, 0.00, 0.00) 177: 31 (-118.008, -29.322, 76.846) (-117.980, -29.294, 76.872) ( 0.02, 0.09, 0.03) 177: bond (-60.072, 25.033, 41.153) (-60.053, 25.052, 41.171) ( 0.03, 0.07, 0.04) 177: angle (-57.334, -58.998, 31.573) (-57.325, -58.989, 31.580) ( 0.01, 0.01, 0.02) 177: torsion ( -0.243, 0.254, 1.067) ( -0.243, 0.254, 1.068) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.358, 4.364, 3.091) ( -0.358, 4.364, 3.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.002, 0.024, -0.038) ( -0.002, 0.024, -0.038) ( 0.00, 0.00, 0.00) 177: 32 ( 21.941, 96.497, -38.091) ( 21.968, 96.524, -38.065) ( 0.12, 0.03, 0.07) 177: bond ( 6.399, 78.046, -23.251) ( 6.418, 78.064, -23.233) ( 0.29, 0.02, 0.08) 177: angle ( 17.859, 16.298, -11.339) ( 17.867, 16.307, -11.331) ( 0.04, 0.05, 0.07) 177: torsion ( 0.103, 1.410, -0.517) ( 0.103, 1.410, -0.517) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.984, 0.260, -2.257) ( -1.984, 0.260, -2.257) ( 0.00, 0.00, 0.00) 177: electro ( -0.436, 0.483, -0.726) ( -0.436, 0.483, -0.726) ( 0.00, 0.00, 0.00) 177: 33 ( -0.203, -82.320, -65.334) ( -0.177, -82.294, -65.307) ( 0.54, 0.03, 0.04) 177: bond ( 0.483, -51.986, -43.271) ( 0.502, -51.967, -43.253) ( 0.92, 0.04, 0.04) 177: angle ( 0.825, -30.598, -10.208) ( 0.833, -30.590, -10.201) ( 0.59, 0.03, 0.07) 177: torsion ( 0.419, -0.019, 0.041) ( 0.420, -0.019, 0.041) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.518, 0.166, -11.482) ( -1.518, 0.166, -11.481) ( 0.00, 0.00, 0.00) 177: electro ( -0.414, 0.116, -0.413) ( -0.414, 0.116, -0.413) ( 0.00, 0.00, 0.00) 177: 34 ( 28.189, -56.951, -1.521) ( 28.193, -56.938, -1.518) ( 0.02, 0.02, 0.17) 177: bond ( 22.740, -62.102, 3.059) ( 22.742, -62.090, 3.059) ( 0.01, 0.02, 0.01) 177: angle ( 8.629, 2.796, -7.421) ( 8.631, 2.796, -7.419) ( 0.03, 0.01, 0.03) 177: torsion ( 0.979, 0.305, -1.082) ( 0.979, 0.305, -1.082) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.351, 1.650, 3.098) ( -4.351, 1.650, 3.098) ( 0.00, 0.00, 0.00) 177: electro ( 0.192, 0.402, 0.825) ( 0.192, 0.402, 0.825) ( 0.00, 0.00, 0.00) 177: 35 ( 23.961, 22.658, -58.454) ( 23.965, 22.662, -58.442) ( 0.01, 0.02, 0.02) 177: bond ( 15.695, 24.384, -60.652) ( 15.696, 24.386, -60.640) ( 0.01, 0.01, 0.02) 177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) 177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw8_a75.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw9_a84.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ywn_lif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxq_swi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxx_li7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yy4_4na.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yye_196.sdf 177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) 177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) 177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) 177: bond ( 65.790, -3.836, -9.623) ( 65.804, -3.836, -9.622) ( 0.02, 0.01, 0.01) 177: angle ( -0.500, 5.235, -5.508) ( -0.500, 5.237, -5.506) ( 0.00, 0.04, 0.04) 177: torsion ( -0.009, -0.753, 0.237) ( -0.009, -0.753, 0.237) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.878, 0.527, 4.101) ( -0.878, 0.527, 4.101) ( 0.00, 0.00, 0.00) 177: electro ( -0.499, 0.119, 1.034) ( -0.499, 0.119, 1.034) ( 0.00, 0.00, 0.00) 177: 37 ( -9.271, 60.648, -9.108) ( -9.268, 60.661, -9.105) ( 0.04, 0.02, 0.03) 177: bond (-17.431, 62.884, -7.653) (-17.430, 62.897, -7.652) ( 0.01, 0.02, 0.01) 177: angle ( 8.734, 1.467, -7.843) ( 8.736, 1.467, -7.841) ( 0.02, 0.01, 0.03) 177: torsion ( 1.973, 0.481, -0.542) ( 1.973, 0.481, -0.542) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.279, -4.010, 5.533) ( -2.279, -4.010, 5.533) ( 0.00, 0.00, 0.00) 177: electro ( -0.268, -0.174, 1.397) ( -0.268, -0.174, 1.397) ( 0.00, 0.00, 0.00) 177: 38 (-16.458, -18.347, 59.777) (-16.455, -18.343, 59.789) ( 0.02, 0.02, 0.02) 177: bond (-14.915, -23.631, 60.460) (-14.914, -23.629, 60.472) ( 0.01, 0.01, 0.02) 177: angle ( -6.543, 3.669, -0.179) ( -6.540, 3.671, -0.179) ( 0.04, 0.05, 0.01) 177: torsion ( 0.344, -0.544, -0.128) ( 0.344, -0.544, -0.128) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.903, 1.685, -0.006) ( 3.903, 1.685, -0.006) ( 0.00, 0.00, 0.00) 177: electro ( 0.753, 0.475, -0.371) ( 0.753, 0.475, -0.371) ( 0.00, 0.00, 0.00) 177: 39 (-25.095, 56.685, 3.665) (-25.091, 56.698, 3.668) ( 0.02, 0.02, 0.07) 177: bond (-22.755, 61.554, -3.326) (-22.753, 61.566, -3.326) ( 0.01, 0.02, 0.01) 177: angle ( -9.216, -3.000, 7.499) ( -9.213, -3.000, 7.501) ( 0.02, 0.01, 0.03) 177: torsion ( -0.769, -0.189, 1.757) ( -0.769, -0.189, 1.757) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.660, -1.802, -2.186) ( 6.660, -1.802, -2.186) ( 0.00, 0.00, 0.00) 177: electro ( 0.985, 0.123, -0.078) ( 0.985, 0.123, -0.078) ( 0.00, 0.00, 0.00) 177: 40 (-65.919, -0.873, 16.880) (-65.906, -0.870, 16.884) ( 0.02, 0.22, 0.02) 177: bond (-66.810, 3.375, 10.478) (-66.796, 3.376, 10.478) ( 0.02, 0.01, 0.01) 177: angle ( 1.413, -5.003, 10.616) ( 1.413, -5.001, 10.618) ( 0.01, 0.04, 0.02) 177: torsion ( -0.080, -0.246, -0.431) ( -0.080, -0.246, -0.431) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.119, -0.016, -3.644) ( -0.119, -0.016, -3.644) ( 0.00, 0.00, 0.00) 177: electro ( -0.323, 1.018, -0.138) ( -0.323, 1.018, -0.138) ( 0.00, 0.00, 0.00) 177: 41 ( 12.030, -60.568, 14.896) ( 12.034, -60.555, 14.899) ( 0.03, 0.02, 0.02) 177: bond ( 18.258, -63.191, 7.895) ( 18.259, -63.178, 7.896) ( 0.01, 0.02, 0.01) 177: angle ( -7.961, -0.960, 10.725) ( -7.959, -0.960, 10.727) ( 0.02, 0.02, 0.02) 177: torsion ( -0.871, -0.147, 0.836) ( -0.871, -0.147, 0.836) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) 177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyt_saz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyu_raz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yz3_ska.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yzx_gsf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z11_8mo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2l_1al.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2o_i4p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2p_i3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z3n_3na.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4j_u2p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4o_gl1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4q_d4m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4u_ph9.sdf 178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) 178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) 178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) 178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) 178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) 178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) 178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) 178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) 178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) 178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) 178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) 178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) 178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) 178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) 178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) 178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) 178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) 178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) 178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) 178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) 178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) 178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) 178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) 178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) 178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) 178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) 178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) 178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) 178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) 178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) 178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) 177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) 177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) 177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) 177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00) 177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00) 177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10) 177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01) 177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02) 177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00) 177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00) 177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02) 177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02) 177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01) 177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00) 177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00) 177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02) 177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01) 177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01) 177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09) 177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00) 177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00) 177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00) 177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02) 177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01) 177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00) 177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05) 177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00) 177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00) 177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00) 177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02) 177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01) 177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00) 177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03) 177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01) 177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00) 177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00) 177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) 177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) 177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4x_slt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z5m_li8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z62_iaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6j_py3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6l_dre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6p_194.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z71_l17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7j_t4a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7y_aa5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z89_62p.sdf 177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) 177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00) 177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02) 177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02) 177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00) 177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00) 177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00) 177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11) 177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01) 177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03) 177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00) 177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00) 177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01) 177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01) 177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01) 177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00) 177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00) 177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02) 177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02) 177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02) 177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00) 177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00) 177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01) 177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01) 177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02) 177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00) 177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00) 177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23) 177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01) 177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8n_1iq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8q_deb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z9g_rrt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zab_urd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zaf_789.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd2_nc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd3_nc4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd4_nc6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd5_nc7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdp_tio.sdf 177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) 177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) 177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) 177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00) 177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00) 177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02) 177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02) 177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00) 177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00) 177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01) 177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01) 177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02) 177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00) 177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00) 177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03) 177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01) 177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03) 177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00) 177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00) 177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05) 177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01) 177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09) 177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00) 177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00) 177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02) 177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01) 177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17) 177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00) 177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) 177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) 177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdt_pef.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdu_p3a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zed_pnp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeh_crs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeo_c01.sdf 177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) 177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00) 177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00) 177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23) 177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01) 177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03) 177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00) 177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00) 177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04) 177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01) 177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02) 177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00) 177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00) 177: ok 36 # gradients 177: ok 37 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32) 177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03) 177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00) 177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00) 177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03) 177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00) 177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03) 177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09) 177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00) 177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00) 177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00) 177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00) 177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21) 177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30) 177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01) 177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00) 177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00) 177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02) 177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00) 177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00) 177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00) 177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00) 177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04) 177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02) 177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05) 177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00) 177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00) 177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01) 177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00) 177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00) 177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00) 177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00) 177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01) 177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00) 177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00) 177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00) 177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02) 177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00) 177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00) 177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00) 177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99) 177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) 177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) 177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) 177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92) 177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21) 177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00) 177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00) 177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00) 177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00) 177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01) 177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) 177: ok 38 # gradients 177: 1..38 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zfk_nr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg3_2hi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg7_p20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg8_l98.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg9_l06.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zga_hmk.sdf 205/229 Test #177: test_ffgaff_1 .................... Passed 9.97 sec test 225 Start 225: pybindtest_example 225: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" 225: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 225: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgb_a1e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgc_a2e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgi_382.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgj_p1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgv_501.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh0_nal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh6_4af.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zha_r5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zht_hcr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zi5_dr3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zj3_dr2.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) 178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) 178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) 178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) 178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) 178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) 178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) 178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) 178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) 178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) 178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) 178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) 178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) 178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) 178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) 178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) 178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) 178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) 178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) 178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) 178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) 178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) 178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) 178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) 178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) 178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) 178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) 178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) 178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) 178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zjp_dr4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_dqb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_grf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znd_pe9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zne_he2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zng_he4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znh_oc9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znk_f09.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znl_de1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zo9_epm.sdf 225: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoe_k25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zog_k37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoh_k44.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zot_ema.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zp5_2ni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpd_dpx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpl_mag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zq5_e04.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zr8_ajm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrb_062.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrk_367.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zs0_ein.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsj_709.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsk_421.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ztq_033.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zua_tol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zuc_t98.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zvx_fin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zwh_rde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxc_ih6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxv_mfm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyq_dad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zys_199.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyx_lcf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz2_b11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz3_3yp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a0c_ck9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a2r_gsn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a31_pg3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3c_pnx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3x_cpk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3y_cpj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4r_bnh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4z_bym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5b_8hg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5c_8da.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5u_qyt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7p_3il.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7q_cfb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a85_hoc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8h_4nh.sdf 178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) 178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) 178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) 178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) 178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) 178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) 178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) 178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) 178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) 178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) 178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) 178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) 178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) 178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) 178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) 178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) 178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) 178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) 178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) 178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) 178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) 178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) 178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) 178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) 178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) 178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) 178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) 178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) 178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) 178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) 178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8u_dr5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9w_ga9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9y_26a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa2_as4.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) 178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) 178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) 178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) 178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) 178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) 178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) 178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) 178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) 178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) 178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) 178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) 178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) 178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) 178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) 178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) 178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) 178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) 178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) 178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) 178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) 178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) 178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) 178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) 178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) 178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) 178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) 178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) 178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) 178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa3_ap0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aaq_aup.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab2_snl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab6_gsm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab8_mtp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abi_1ca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abj_cbc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2acl_l05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ada_hpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2adu_r20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aei_03r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2af9_dao.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afu_bgt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afx_1bn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_ch5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_lp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag6_4bf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agd_udh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agv_bhq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agw_tss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ahg_ucd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai1_p1g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai2_p1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai3_p2g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai8_sb7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aia_sb8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aie_sb9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aio_mx1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2air_al0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aix_u1k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aj8_sc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2akw_200.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2al5_fwd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2alw_mnm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2amb_17h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an3_ctl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an4_otr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an5_ttl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ank_n12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anm_cdo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ano_817.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anq_c1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aob_s1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aot_2pm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aou_cqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_4di.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_c2m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aow_tha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aq7_tl5.sdf 178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) 178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) 178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) 178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) 178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) 178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) 178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) 178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) 178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) 178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) 178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) 178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) 178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) 178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) 178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) 178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) 178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) 178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) 178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) 178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) 178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) 178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) 178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) 178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) 178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) 178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) 178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) 178: ok 22 # gradients 178: ok 23 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) 178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aqb_tl6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asm_rga.sdf 178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) 178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) 178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) 178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) 178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) 178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) 178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) 178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) 178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) 178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) 178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) 178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) 178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) 178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) 178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) 178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) 178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) 178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) 178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) 178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) 178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) 178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) 178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) 178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) 178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) 178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) 178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) 178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) 178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) 178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) 178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) 178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) 178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) 178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) 178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) 178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) 178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) 178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) 178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) 178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) 178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) 178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) 178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) 178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) 178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) 178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) 178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) 178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) 178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) 178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) 178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) 178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) 178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) 178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) 178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) 178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) 178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) 178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) 178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) 178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) 178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) 178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) 178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) 178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) 178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) 178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) 178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) 178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) 178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) 178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) 178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) 178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) 178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) 178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) 178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) 178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) 178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) 178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) 178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) 178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) 178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) 178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) 178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) 178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) 178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) 178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) 178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) 178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) 178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) 178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) 178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) 178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) 178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) 178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) 178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) 178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) 178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) 178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) 178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) 178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) 178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) 178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aso_spx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asp_rgc.sdf 178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) 178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) 178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) 178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) 178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) 178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) 178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) 178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) 178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) 178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) 178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) 178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) 178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) 178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) 178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) 178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) 178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) 178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) 178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) 178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) 178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) 178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) 178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) 178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) 178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) 178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) 178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) 178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) 178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) 178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) 178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) 178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) 178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) 178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) 178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) 178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) 178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) 178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) 178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) 178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) 178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) 178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) 178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) 178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) 178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) 178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) 178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) 178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) 178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) 178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) 178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) 178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) 178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) 178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) 178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) 178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) 178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) 178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) 178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) 178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) 178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) 178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) 178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) 178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) 178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) 178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) 178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) 178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) 178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) 178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) 178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) 178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) 178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) 178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) 178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) 178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) 178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) 178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) 178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) 178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) 178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) 178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) 178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) 178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) 178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) 178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) 178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) 178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 24 # gradients 178: ok 25 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) 178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) 178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) 178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) 178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) 178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) 178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) 178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) 178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) 178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) 178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) 178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) 178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) 178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ath_3ea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ati_ihu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ato_myq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2awh_vca.sdf 178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) 178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) 178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) 178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) 178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) 178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) 178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) 178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) 178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) 178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) 178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) 178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) 178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) 178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) 178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) 178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) 178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) 178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) 178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) 178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) 178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) 178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) 178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) 178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) 178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) 178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) 178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) 178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) 178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) 178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) 178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) 178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) 178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) 178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) 178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) 178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) 178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) 178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) 178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) 178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) 178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) 178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) 178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) 178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) 178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) 178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) 178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) 178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) 178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) 178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) 178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) 178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) 178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) 178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) 178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) 178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) 178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) 178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) 178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) 178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) 178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) 178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) 178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) 178: angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01) 178: torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00) 178: vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 96.583, -100.565, -112.965) ( 96.632, -100.532, -112.872) ( 0.05, 0.03, 0.08) 178: bond ( 89.102, -72.229, -82.360) ( 89.141, -72.204, -82.278) ( 0.04, 0.03, 0.10) 178: angle ( 6.652, -35.001, -29.477) ( 6.660, -34.996, -29.466) ( 0.12, 0.02, 0.04) 178: torsion ( -3.870, -4.736, -0.148) ( -3.869, -4.735, -0.147) ( 0.03, 0.03, 0.00) 178: vdw ( 4.700, 11.402, -0.981) ( 4.700, 11.402, -0.981) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-96.914, -186.470, -88.497) (-96.882, -186.398, -88.448) ( 0.03, 0.04, 0.06) 178: bond (-78.790, -177.103, -33.032) (-78.764, -177.044, -32.992) ( 0.03, 0.03, 0.12) 178: angle (-37.779, -5.578, -57.772) (-37.775, -5.566, -57.764) ( 0.01, 0.22, 0.01) 178: torsion ( 3.007, -1.147, -2.059) ( 3.009, -1.147, -2.058) ( 0.05, 0.02, 0.03) 178: vdw ( 16.394, -2.558, 3.543) ( 16.395, -2.558, 3.543) ( 0.00, 0.01, 0.00) 178: electro ( 0.254, -0.083, 0.823) ( 0.254, -0.083, 0.823) ( 0.00, 0.00, 0.00) 178: 21 ( 18.115, -22.004, 18.288) ( 18.119, -22.001, 18.316) ( 0.02, 0.02, 0.15) 178: bond ( 2.140, 2.802, 20.123) ( 2.140, 2.803, 20.150) ( 0.01, 0.02, 0.13) 178: angle ( 15.176, -39.573, 3.891) ( 15.179, -39.570, 3.891) ( 0.02, 0.01, 0.00) 178: torsion ( 0.307, -0.893, 0.092) ( 0.307, -0.893, 0.092) ( 0.00, 0.01, 0.00) 178: vdw ( 0.491, 15.659, -5.817) ( 0.492, 15.659, -5.817) ( 0.04, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-42.548, 36.110, 101.283) (-42.494, 36.142, 101.373) ( 0.13, 0.09, 0.09) 178: bond (-23.994, 20.120, 152.420) (-23.949, 20.145, 152.498) ( 0.19, 0.13, 0.05) 178: angle (-15.950, 11.852, -46.633) (-15.942, 11.857, -46.621) ( 0.05, 0.04, 0.03) 178: torsion ( 1.770, 2.186, -0.008) ( 1.771, 2.188, -0.008) ( 0.06, 0.09, 0.00) 178: vdw ( -4.798, 2.484, -4.355) ( -4.798, 2.484, -4.355) ( 0.00, 0.00, 0.00) 178: electro ( 0.424, -0.532, -0.141) ( 0.424, -0.532, -0.141) ( 0.00, 0.00, 0.00) 178: 23 (-43.446, 32.619, -30.428) (-43.381, 32.658, -30.357) ( 0.15, 0.12, 0.24) 178: bond (-51.035, 39.009, -46.081) (-50.979, 39.040, -46.022) ( 0.11, 0.08, 0.13) 178: angle ( 8.095, -5.547, 21.069) ( 8.103, -5.543, 21.081) ( 0.10, 0.08, 0.06) 178: torsion ( -0.540, -0.735, 0.027) ( -0.538, -0.733, 0.027) ( 0.06, 0.15, 0.00) 178: vdw ( -0.067, -0.023, -5.994) ( -0.067, -0.023, -5.994) ( 0.00, 0.00, 0.00) 178: electro ( 0.101, -0.083, 0.550) ( 0.101, -0.083, 0.550) ( 0.00, 0.00, 0.00) 178: 24 ( 43.655, -32.377, -0.397) ( 43.704, -32.347, -0.301) ( 0.11, 0.09, 3.82) 178: bond ( 53.195, -40.302, 1.077) ( 53.234, -40.280, 1.160) ( 0.07, 0.06, 7.75) 178: angle (-12.815, 9.925, 0.448) (-12.807, 9.930, 0.461) ( 0.06, 0.05, 0.56) 178: torsion ( 0.338, 0.422, 0.009) ( 0.339, 0.424, 0.009) ( 0.04, 0.09, 0.00) 178: vdw ( 3.486, -2.810, -1.722) ( 3.486, -2.810, -1.722) ( 0.00, 0.00, 0.00) 178: electro ( -0.549, 0.389, -0.208) ( -0.549, 0.389, -0.208) ( 0.00, 0.00, 0.00) 178: 25 (-32.886, 25.469, 21.497) (-32.834, 25.503, 21.587) ( 0.16, 0.13, 0.42) 178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) 178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) 178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) 178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) 178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) 178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) 178: bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03) 178: angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02) 178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) 178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) 178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) 178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) 178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) 178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) 178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) 178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) 178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) 178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) 178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) 178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) 178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) 178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) 178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) 178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) 178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) 178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) 178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) 178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) 178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) 178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) 178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) 178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) 178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) 178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) 178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) 178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) 178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) 178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) 178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) 178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) 178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) 178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) 178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) 178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) 178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) 178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) 178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) 178: vdw ( 3.258, 7.764, -3.454) ( 3.258, 7.764, -3.454) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 10.585, 0.388, 17.616) ( 10.635, 0.436, 17.664) ( 0.47, 1.87, 0.28) 178: bond ( -0.500, -12.373, 9.898) ( -0.463, -12.338, 9.934) ( 1.85, 0.29, 0.36) 178: angle ( 9.648, 15.499, 18.299) ( 9.659, 15.512, 18.311) ( 0.12, 0.08, 0.07) 178: torsion ( 4.643, -2.560, -5.629) ( 4.644, -2.560, -5.628) ( 0.02, 0.00, 0.01) 178: vdw ( -3.206, -0.178, -4.952) ( -3.206, -0.178, -4.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 (-15.954, -1.580, -30.115) (-15.945, -1.577, -30.093) ( 0.06, 0.20, 0.07) 178: bond (-16.793, -0.896, -30.319) (-16.787, -0.897, -30.298) ( 0.04, 0.01, 0.07) 178: angle ( 1.413, -0.380, -0.775) ( 1.417, -0.376, -0.774) ( 0.22, 0.12, 0.08) 178: torsion ( -0.703, 0.187, 0.384) ( -0.703, 0.187, 0.384) ( 0.01, 0.00, 0.00) 178: vdw ( 0.129, -0.491, 0.595) ( 0.129, -0.491, 0.595) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( 3.892, 26.603, 30.203) ( 3.901, 26.617, 30.215) ( 0.24, 0.05, 0.04) 178: bond (-14.715, 20.399, 18.854) (-14.709, 20.410, 18.864) ( 0.04, 0.06, 0.05) 178: angle ( 19.840, 2.318, 12.960) ( 19.843, 2.320, 12.962) ( 0.02, 0.08, 0.02) 178: torsion ( 1.928, 0.401, 1.070) ( 1.929, 0.401, 1.070) ( 0.01, 0.00, 0.01) 178: vdw ( -3.162, 3.486, -2.682) ( -3.162, 3.486, -2.682) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 ( 35.452, 17.308, 10.249) ( 35.477, 17.313, 10.254) ( 0.07, 0.03, 0.05) 178: bond ( 32.455, 9.782, -5.786) ( 32.479, 9.784, -5.785) ( 0.08, 0.02, 0.01) 178: angle ( 2.700, 4.121, 22.134) ( 2.701, 4.125, 22.137) ( 0.01, 0.08, 0.02) 178: torsion ( 0.010, 0.083, 0.194) ( 0.010, 0.083, 0.194) ( 0.00, 0.00, 0.00) 178: vdw ( 0.287, 3.322, -6.292) ( 0.287, 3.322, -6.292) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 26 # gradients 178: ok 27 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) 178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) 178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) 178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) 178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) 178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) 178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) 178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) 178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) 178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) 178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) 178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) 178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) 178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) 178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) 178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) 178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) 178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) 178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) 178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) 178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) 178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) 178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) 178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) 178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) 178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) 178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) 178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) 178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) 178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) 178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) 178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) 178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) 178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) 178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) 178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) 178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) 178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) 178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) 178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) 178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) 178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) 178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) 178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) 178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) 178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) 178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) 178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) 178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) 178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) 178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) 178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) 178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) 178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) 178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) 178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) 178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) 178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) 178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) 178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) 178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) 178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) 178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) 178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) 178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) 178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) 178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) 178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) 178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) 178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) 178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) 178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) 178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) 178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) 178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) 178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) 178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) 178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) 178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) 178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) 178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) 178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) 178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) 178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) 178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) 178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) 178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) 178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) 178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) 178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) 178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) 178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) 178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) 178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) 178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) 178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) 178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) 178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) 178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) 178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) 178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) 178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) 178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) 178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) 178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) 178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) 178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) 178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) 178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) 178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) 178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) 178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) 178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) 178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) 178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) 178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) 178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) 178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) 178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) 178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) 178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) 178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) 178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) 178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) 178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) 178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) 178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) 178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) 178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) 178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) 178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) 178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) 178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) 178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) 178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) 178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) 178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) 178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) 178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) 178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) 178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) 178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) 178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) 178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) 178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) 178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) 178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) 178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) 178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) 178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) 178: ok 28 # gradients 178: ok 29 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) 178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) 178: angle (-359.908, -649.896, -38.074) (-359.897, -649.884, -38.062) ( 0.00, 0.00, 0.03) 178: torsion ( 2.101, -1.457, 2.833) ( 2.101, -1.457, 2.833) ( 0.02, 0.02, 0.02) 178: vdw ( -2.395, -3.392, -2.820) ( -2.395, -3.392, -2.820) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-150.289, 75.914, 142.318) (-150.239, 75.954, 142.365) ( 0.03, 0.05, 0.03) 178: bond ( 9.834, 50.544, -146.894) ( 9.875, 50.571, -146.855) ( 0.41, 0.05, 0.03) 178: angle (-153.746, 27.483, 293.328) (-153.736, 27.495, 293.336) ( 0.01, 0.04, 0.00) 178: torsion ( -6.223, -2.600, -3.652) ( -6.222, -2.599, -3.651) ( 0.01, 0.03, 0.02) 178: vdw ( -0.155, 0.487, -0.464) ( -0.155, 0.487, -0.464) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (118.446, 171.114, -465.743) (118.500, 171.156, -465.699) ( 0.04, 0.02, 0.01) 178: bond (-19.118, 50.713, -154.500) (-19.073, 50.747, -154.471) ( 0.24, 0.07, 0.02) 178: angle (137.091, 91.897, -324.372) (137.099, 91.904, -324.357) ( 0.01, 0.01, 0.00) 178: torsion ( -0.601, 28.940, 16.482) ( -0.601, 28.940, 16.483) ( 0.00, 0.00, 0.00) 178: vdw ( 1.074, -0.436, -3.354) ( 1.074, -0.436, -3.354) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-86.609, 439.014, 711.149) (-86.565, 439.062, 711.205) ( 0.05, 0.01, 0.01) 178: bond (-32.932, 73.361, 171.694) (-32.901, 73.397, 171.737) ( 0.09, 0.05, 0.03) 178: angle (-54.988, 361.477, 537.547) (-54.976, 361.488, 537.560) ( 0.02, 0.00, 0.00) 178: torsion ( 0.844, 1.591, -0.716) ( 0.845, 1.592, -0.716) ( 0.04, 0.03, 0.01) 178: vdw ( 0.467, 2.585, 2.624) ( 0.467, 2.585, 2.624) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -7.567, -638.470, 59.542) ( -7.494, -638.410, 59.578) ( 0.97, 0.01, 0.06) 178: bond (236.905, -169.810, 6.565) (236.972, -169.758, 6.592) ( 0.03, 0.03, 0.41) 178: angle (-212.896, -410.032, 140.931) (-212.889, -410.024, 140.940) ( 0.00, 0.00, 0.01) 178: torsion (-26.430, -66.832, -87.390) (-26.430, -66.832, -87.390) ( 0.00, 0.00, 0.00) 178: vdw ( -5.147, 8.205, -0.565) ( -5.147, 8.205, -0.565) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (228.653, 260.133, 44.807) (228.739, 260.195, 44.834) ( 0.04, 0.02, 0.06) 178: bond (-54.553, -97.251, 136.985) (-54.476, -97.200, 137.006) ( 0.14, 0.05, 0.02) 178: angle (241.657, 321.716, -125.937) (241.665, 321.726, -125.930) ( 0.00, 0.00, 0.00) 178: torsion ( 33.723, 32.553, 36.486) ( 33.724, 32.554, 36.486) ( 0.00, 0.00, 0.00) 178: vdw ( 8.350, 3.286, -3.257) ( 8.350, 3.286, -3.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.524, -0.171, 0.530) ( -0.524, -0.171, 0.530) ( 0.00, 0.00, 0.00) 178: 7 (-587.438, -143.305, 11.645) (-587.363, -143.225, 11.664) ( 0.01, 0.06, 0.17) 178: bond (-298.842, -73.718, 17.820) (-298.773, -73.651, 17.834) ( 0.02, 0.09, 0.08) 178: angle (-258.526, -67.862, -17.538) (-258.520, -67.851, -17.531) ( 0.00, 0.02, 0.04) 178: torsion (-39.427, -2.663, 13.927) (-39.427, -2.663, 13.926) ( 0.00, 0.00, 0.01) 178: vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00) 178: electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00) 178: 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01) 178: bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03) 178: angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00) 178: torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02) 178: vdw ( 3.991, -7.321, 1.976) ( 3.991, -7.320, 1.976) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (360.867, 242.908, -676.023) (360.927, 242.947, -675.950) ( 0.02, 0.02, 0.01) 178: bond (152.916, 8.014, -198.640) (152.966, 8.044, -198.571) ( 0.03, 0.37, 0.03) 178: angle (227.853, 245.387, -443.490) (227.864, 245.396, -443.485) ( 0.00, 0.00, 0.00) 178: torsion (-13.958, -16.520, -43.857) (-13.958, -16.521, -43.857) ( 0.00, 0.00, 0.00) 178: vdw ( -5.702, 5.042, 10.533) ( -5.702, 5.042, 10.533) ( 0.00, 0.01, 0.00) 178: electro ( -0.242, 0.986, -0.569) ( -0.242, 0.986, -0.569) ( 0.00, 0.00, 0.00) 178: 10 (-111.605, -180.030, 561.474) (-111.548, -179.947, 561.506) ( 0.05, 0.05, 0.01) 178: bond ( 67.468, 54.576, -12.563) ( 67.512, 54.651, -12.535) ( 0.07, 0.14, 0.22) 178: angle (-184.159, -249.578, 505.421) (-184.147, -249.570, 505.426) ( 0.01, 0.00, 0.00) 178: torsion ( 13.823, 16.842, 62.209) ( 13.823, 16.842, 62.209) ( 0.00, 0.00, 0.00) 178: vdw ( -9.154, -2.355, 6.685) ( -9.154, -2.355, 6.685) ( 0.00, 0.00, 0.00) 178: electro ( 0.418, 0.486, -0.279) ( 0.418, 0.486, -0.279) ( 0.00, 0.00, 0.00) 178: 11 ( 38.790, -27.584, -102.068) ( 38.833, -27.533, -102.027) ( 0.11, 0.18, 0.04) 178: bond (-120.065, -106.033, 79.009) (-120.030, -105.994, 79.042) ( 0.03, 0.04, 0.04) 178: angle (150.692, 64.751, -222.033) (150.700, 64.762, -222.025) ( 0.01, 0.02, 0.00) 178: torsion ( 7.707, 14.295, 42.537) ( 7.708, 14.295, 42.537) ( 0.00, 0.00, 0.00) 178: vdw ( 0.455, -0.597, -1.581) ( 0.455, -0.597, -1.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (315.995, -171.132, -664.068) (316.042, -171.087, -664.013) ( 0.01, 0.03, 0.01) 178: bond ( 87.522, -58.387, -171.625) ( 87.557, -58.353, -171.583) ( 0.04, 0.06, 0.02) 178: angle (229.808, -113.542, -492.188) (229.819, -113.531, -492.175) ( 0.00, 0.01, 0.00) 178: torsion ( -0.960, 0.838, -0.805) ( -0.960, 0.839, -0.805) ( 0.04, 0.04, 0.01) 178: vdw ( -0.375, -0.042, 0.550) ( -0.375, -0.042, 0.550) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (222.439, -937.863, 264.573) (222.468, -937.828, 264.632) ( 0.01, 0.00, 0.02) 178: bond (-46.368, -89.865, 59.959) (-46.335, -89.841, 60.025) ( 0.07, 0.03, 0.11) 178: angle (258.667, -818.948, 227.732) (258.669, -818.936, 227.731) ( 0.00, 0.00, 0.00) 178: torsion ( 9.754, -28.354, -26.126) ( 9.749, -28.354, -26.131) ( 0.06, 0.00, 0.02) 178: vdw ( 0.300, 0.067, 3.587) ( 0.300, 0.067, 3.587) ( 0.00, 0.00, 0.00) 178: electro ( 0.085, -0.764, -0.579) ( 0.085, -0.764, -0.579) ( 0.00, 0.00, 0.00) 178: 14 (-757.574, 461.942, 328.683) (-757.618, 461.994, 328.644) ( 0.01, 0.01, 0.01) 178: bond ( 0.586, -45.719, 2.500) ( 0.597, -45.671, 2.514) ( 0.66, 0.11, 0.57) 178: angle (-779.027, 502.723, 295.552) (-779.044, 502.728, 295.532) ( 0.00, 0.00, 0.01) 178: torsion ( 18.184, 6.220, 25.946) ( 18.147, 6.220, 25.912) ( 0.20, 0.00, 0.13) 178: vdw ( 2.459, -1.220, 3.406) ( 2.459, -1.220, 3.406) ( 0.00, 0.00, 0.00) 178: electro ( 0.223, -0.062, 1.279) ( 0.223, -0.062, 1.279) ( 0.00, 0.00, 0.00) 178: 15 ( 96.111, 521.505, -194.221) ( 96.129, 521.512, -194.178) ( 0.02, 0.00, 0.02) 178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) 178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) 178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) 178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) 178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) 178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) 178: bond ( 69.487, -11.705, -1.559) ( 69.514, -11.704, -1.559) ( 0.04, 0.01, 0.02) 178: angle ( 43.423, 262.571, -35.069) ( 43.423, 262.575, -35.066) ( 0.00, 0.00, 0.01) 178: torsion ( 0.063, 0.120, 1.925) ( 0.063, 0.120, 1.925) ( 0.00, 0.00, 0.01) 178: vdw ( -3.393, -4.580, -0.761) ( -3.393, -4.579, -0.761) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (174.960, 176.025, -89.335) (174.964, 176.039, -89.318) ( 0.00, 0.01, 0.02) 178: bond ( 0.067, 39.118, 41.485) ( 0.067, 39.131, 41.500) ( 0.00, 0.03, 0.04) 178: angle (176.327, 138.802, -131.168) (176.330, 138.803, -131.165) ( 0.00, 0.00, 0.00) 178: torsion ( -0.772, 0.580, -0.545) ( -0.772, 0.580, -0.545) ( 0.01, 0.00, 0.00) 178: vdw ( -0.661, -2.475, 0.894) ( -0.661, -2.474, 0.894) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (251.139, 191.328, 100.736) (251.143, 191.342, 100.754) ( 0.00, 0.01, 0.02) 178: bond ( 2.181, 42.689, -46.478) ( 2.182, 42.701, -46.463) ( 0.01, 0.03, 0.03) 178: angle (253.610, 151.426, 151.075) (253.614, 151.427, 151.078) ( 0.00, 0.00, 0.00) 178: torsion ( 1.057, -0.932, -0.807) ( 1.057, -0.932, -0.807) ( 0.01, 0.01, 0.00) 178: vdw ( -5.709, -1.855, -3.054) ( -5.709, -1.855, -3.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02) 178: bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03) 178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) 178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) 178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) 178: bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03) 178: angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01) 178: torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00) 178: vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01) 178: bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01) 178: angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00) 178: torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00) 178: vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00) 178: bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02) 178: angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00) 178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) 178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) 178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) 178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) 178: torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00) 178: vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00) 178: bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) 178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) 178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) 178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) 178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) 178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) 178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) 178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) 178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) 178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) 178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) 178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) 178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) 178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) 178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) 178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) 178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) 178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) 178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) 178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) 178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) 178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) 178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) 178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) 178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) 178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) 178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) 178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) 178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) 178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) 178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) 178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) 178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) 178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) 178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) 178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) 178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) 178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) 178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) 178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) 178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) 178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) 178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) 178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) 178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) 178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) 178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) 178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) 178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) 178: ok 30 # gradients 178: ok 31 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) 178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) 178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) 178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) 178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) 178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) 178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) 178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) 178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) 178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) 178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) 178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) 178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) 178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) 178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) 178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) 178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) 178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) 178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) 178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) 178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) 178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) 178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) 178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) 178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) 178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) 178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) 178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) 178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) 178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) 178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) 178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) 178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) 178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) 178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) 178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) 178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) 178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) 178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) 178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) 178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) 178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) 178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) 178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) 178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) 178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) 178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) 178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) 178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) 178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) 178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) 178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) 178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) 178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) 178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) 178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) 178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) 178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) 178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) 178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) 178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) 178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) 178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) 178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) 178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) 178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) 178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) 178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) 178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) 178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) 178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) 178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) 178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) 178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) 178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) 178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) 178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) 178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) 178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) 178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) 178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) 178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) 178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) 178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) 178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax7_fhm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax9_bhm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay1_ahc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay2_cxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay3_mpp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay4_ppt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay6_3ib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay7_clt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay8_4tb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay9_5pv.sdf 178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) 178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) 178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) 178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) 178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) 178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) 178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) 178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) 178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) 178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) 178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) 178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) 178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) 178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) 178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) 178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) 178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) 178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) 178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) 178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) 178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) 178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) 178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) 178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) 178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) 178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) 178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) 178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) 178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) 178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) 178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) 178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) 178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) 178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) 178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayp_43a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayw_ono.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2az5_307.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azr_982.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azz_tch.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) 178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) 178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) 178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) 178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) 178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) 178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) 178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) 178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) 178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) 178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) 178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) 178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) 178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) 178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) 178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) 178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) 178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) 178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) 178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) 178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) 178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) 178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) 178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) 178: ok 32 # gradients 178: ok 33 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) 178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) 178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) 178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) 178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) 178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) 178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) 178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) 178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) 178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) 178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) 178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) 178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) 178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) 178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) 178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) 178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) 178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) 178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) 178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) 178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) 178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) 178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) 178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) 178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) 178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) 178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) 178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) 178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) 178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) 178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) 178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) 178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) 178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) 178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) 178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) 178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) 178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) 178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b00_gch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b03_tud.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b07_598.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0m_201.sdf 178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) 178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) 178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) 178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) 178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) 178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) 178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) 178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) 178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) 178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) 178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) 178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) 178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) 178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) 178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) 178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) 178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) 178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) 178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) 178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) 178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) 178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) 178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) 178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) 178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) 178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) 178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) 178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) 178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) 178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) 178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) 178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) 178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) 178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) 178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) 178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) 178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) 178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) 178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) 178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) 178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) 178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) 178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) 178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) 178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) 178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) 178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) 178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) 178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) 178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) 178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) 178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) 178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) 178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) 178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) 178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) 178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) 178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) 178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) 178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) 178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) 178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) 178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) 178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) 178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) 178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) 178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) 178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0q_nmy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1g_13a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1i_93a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1p_aiz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b37_8ps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b4b_b33.sdf 178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) 178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) 178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) 178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) 178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) 178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) 178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) 178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) 178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) 178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 34 # gradients 178: ok 35 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) 178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) 178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) 178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) 178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) 178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) 178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) 178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) 178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) 178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) 178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) 178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) 178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) 178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) 178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) 178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) 178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b52_d42.sdf 178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) 178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) 178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) 178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) 178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) 178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) 178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) 178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) 178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) 178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) 178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) 178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) 178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) 178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) 178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) 178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) 178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) 178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) 178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) 178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) 178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) 178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) 178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) 178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) 178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) 178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) 178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) 178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) 178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) 178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) 178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) 178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) 178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) 178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) 178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) 178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) 178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) 178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) 178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) 178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) 178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) 178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) 178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) 178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) 178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) 178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) 178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) 178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) 178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) 178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) 178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) 178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) 178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) 178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) 178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) 178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) 178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) 178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) 178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) 178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) 178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) 178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) 178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) 178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) 178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) 178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) 178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) 178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) 178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) 178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) 178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) 178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) 178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) 178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) 178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) 178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) 178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) 178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) 178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) 178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) 178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) 178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) 178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) 178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) 178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) 178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) 178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) 178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) 178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) 178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) 178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) 178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) 178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) 178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) 178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) 178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) 178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) 178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b53_d23.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b54_d05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b55_d31.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b6a_t50.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b77_3ca.sdf 178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) 178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) 178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) 178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) 178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) 178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) 178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) 178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) 178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) 178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) 178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) 178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) 178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) 178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) 178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) 178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) 178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) 178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) 178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) 178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) 178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) 178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) 178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) 178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) 178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) 178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) 178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) 178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) 178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) 178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) 178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7d_c1b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7p_pht.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b8o_0gj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b99_rdl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2baj_1pp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bal_pqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ban_357.sdf 178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) 178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) 178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) 178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) 178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) 178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) 178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) 178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) 178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) 178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) 178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) 178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) 178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) 178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) 178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) 178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) 178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) 178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) 178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) 178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) 178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) 178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) 178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) 178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) 178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) 178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) 178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) 178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) 178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) 178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) 178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) 178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) 178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) 178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) 178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) 178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) 178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) 178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) 178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) 178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) 178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) 178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) 178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) 178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) 178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) 178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) 178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) 178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) 178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) 178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) 178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) 178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) 178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) 178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) 178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) 178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) 178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) 178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) 178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) 178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) 178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) 178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) 178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) 178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bb7_qms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bbf_344.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdf_24a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdj_het.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdm_tmi.sdf 178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) 178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) 178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) 178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) 178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) 178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) 178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) 178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) 178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) 178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) 178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) 178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) 178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) 178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) 178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) 178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) 178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) 178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) 178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) 178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) 178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) 178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) 178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) 178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) 178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) 178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdy_unb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2be2_r22.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bed_736.sdf 178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) 178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) 178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) 178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) 178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) 178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) 178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) 178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) 178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) 178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) 178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) 178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) 178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) 178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) 178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) 178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) 178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) 178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) 178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) 178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) 178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) 178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) 178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) 178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) 178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) 178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) 178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) 178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) 178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 36 # gradients 178: 1..36 206/229 Test #178: test_ffghemical_1 ................ Passed 11.75 sec test 226 Start 226: pybindtest_obconv_writers 226: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" 226: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 226: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bel_cbo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bet_dez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bev_thy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bew_thw.sdf 226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bfc_tzd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bgd_t1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bge_t2d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhh_ryu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_c10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_sft.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhj_fc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhw_lux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2biw_3on.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bjm_anf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bju_ih4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bkt_rpf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bl2_umq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2blc_cp7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bm2_pm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmc_mpy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmg_i1h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bml_xed.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bok_784.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq6_iib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq7_iid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqv_a1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqw_iie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br1_pfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br6_hsl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brb_pfq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bre_kj2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brg_dfy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brh_dfw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brm_dfz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brn_df1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bro_df2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brp_sie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bsm_bsm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt0_ct5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt4_ca2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu2_tf1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu6_tf2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu7_tf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu9_hfv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bua_007.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bub_fpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buc_008.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buw_phb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bv7_gm3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvd_isx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bve_ph5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvn_enx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvr_4cp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvs_2ce.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvx_5cb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxa_c1f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxf_dzp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxh_ios.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxi_azq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxl_diu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_idb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_myr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxt_c2d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxu_c1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxv_3ft.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2by4_ad4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byh_2d7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byi_2dd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz5_ab4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz6_346.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0i_l1g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0o_l2g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0t_l3g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c12_spm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1a_i5s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1b_cqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1z_u2f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2s_34b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2w_5cd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3c_com.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3i_iyz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3k_abo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3p_1tp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3q_gtx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3u_2tp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4f_gil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4j_gso.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4t_sa8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4w_gaj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c58_at3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6c_24i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6e_hpm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6i_dt1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6k_dt2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6l_dt4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c92_tp6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c94_tsf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c97_jcl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9b_pug.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9d_phr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbo_th2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbr_a80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbs_r13.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbv_cgb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc2_5ad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc7_lum.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccc_lfn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cct_2e1.sdf 220: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testkekule.py:1: SyntaxWarning: invalid escape sequence '\P' 220: """Test OpenBabel executables from Python 220: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stdin = io.open(p2cwrite, 'wb', bufsize) 220: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stdout = io.open(c2pread, 'rb', bufsize) 220: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stderr = io.open(errread, 'rb', bufsize) 220: ... 220: ---------------------------------------------------------------------- 220: Ran 3 tests in 5.053s 220: 220: OK 220: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccu_2d9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cdz_23d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cej_1ah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cek_n8t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ceq_gim.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cer_pgi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf8_esh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf9_348.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cfi_zzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgf_p2n.sdf 207/229 Test #220: pytest_kekule .................... Passed 5.54 sec test 227 Start 227: pybindtest_cdjsonformat 227: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" 227: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 227: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgo_fum.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgu_3a3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chm_3p4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chn_ngt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chw_039.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chx_090.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chz_093.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci0_1cm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci5_hcs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cib_cm6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cjf_rp4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cji_gsk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cke_iqu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ckm_aa7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cl5_bie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2clo_f19.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm7_izd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm8_f16.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cma_f20.sdf 227: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 225: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testexample.py:1: SyntaxWarning: invalid escape sequence '\P' 225: """Example test that uses the OpenBabel Python bindings 225: .. 225: ---------------------------------------------------------------------- 225: Ran 2 tests in 0.023s 225: 225: OK 225: 208/229 Test #225: pybindtest_example ............... Passed 2.49 sec test 228 Start 228: pybindtest_pcjsonformat 228: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" 228: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 228: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmb_f17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmc_dfm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmf_f11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn0_f25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn8_dbq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cne_dfj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnf_f32.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cng_ize.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnh_izb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cni_izf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnv_sss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2coj_gbn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2csn_cki.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cvd_hql.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxp_a5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxq_s6p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cy6_tre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d0e_nq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1j_d01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1o_fa4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1r_olu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2g_dzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2h_tzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3a_p3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3u_cct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3z_fih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d41_snh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d60_l35.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dap_api.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dcm_ga0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de3_obp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de4_bps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dio_eod.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkc_16g.sdf 209/229 Test #64: test_lssr_2 ...................... Passed 15.98 sec test 229 Start 229: pybindtest_roundtrip 229: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" 229: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 229: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkd_ng1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dln_phy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dm5_odi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2doo_c4h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dq0_ssa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ds1_1cd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dua_oxl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2duv_371.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dwd_l2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dy5_224.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dyx_lak.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1s_ara.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1w_fr6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2b_406.sdf 228: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2r_2oh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3n_6cm.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8m_nei.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h96_893.sdf 216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testsmartssym.py:1: SyntaxWarning: invalid escape sequence '\P' 216: """Test OpenBabel executables from Python 216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' 216: """Test OpenBabel executables from Python 216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' 216: pat = "(-?\d.*) molecule(?:s?) converted" 216: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stdin = io.open(p2cwrite, 'wb', bufsize) 216: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stdout = io.open(c2pread, 'rb', bufsize) 216: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stderr = io.open(errread, 'rb', bufsize) 216: .... 216: ---------------------------------------------------------------------- 216: Ran 4 tests in 9.666s 216: 216: OK 216: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9i_ead.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9y_naf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha6_sck.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_bch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_etm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hai_pfi.sdf 212/229 Test #216: pytest_smartssym ................. 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Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ....============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ..============================== 223: *** Open Babel Warning in IsValid 223: The molecule is not marked as a reaction. Use SetIsReaction(). 223: ============================== 223: *** Open Babel Warning in IsValid 223: Reaction roles should be in the range 0 to 3 inclusive. 223: ============================== 223: *** Open Babel Warning in IsValid 223: Reaction component Ids should all be non-zero positive integers. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains an atom that is missing a reaction component Id. Use SetComponentId(). 223: ============================== 223: *** Open Babel Warning in IsValid 223: A reaction component Id has been stored using a data type that is not an OBPairInteger. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role. 223: ...........============================== 223: *** Open Babel Warning in ReadMolecule 223: WARNING: Problem interpreting the valence field of an atom 223: The valence field specifies a valence 0 that is 223: less than the observed explicit valence 1. 223: 223: .============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ..........============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character '#' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: Element number must be <= 255) 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character '#' which is invalid 223: ..============================== 223: *** Open Babel Warning in ParseRingBond 223: Warning: Tetrahedral stereo specified for atom with more than 4 connections. 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Failed to kekulize aromatic SMILES 223: 223: ....============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: The atom class following : must be a number 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Warning in ParseRingBond 223: Two digits expected after % 223: ============================== 223: *** Open Babel Warning in ParseRingBond 223: Matching close parenthesis not found for ring closure number 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ..........============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ...============================== 223: *** Open Babel Warning in ReadMolecule 223: Ignoring mass difference field for explicit hydrogen isotope. 223: 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Ignoring mass difference field for explicit hydrogen isotope. 223: 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Invalid value for mass difference. It should be between -3 and 4. 223: 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Invalid value for mass difference. It should be between -3 and 4. 223: 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0 223: ..============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ...============================== 223: *** Open Babel Warning in GetSmilesElement 223: Isotope value larger than 9999. Ignoring value. 223: ..============================== 223: *** Open Babel Warning in ParseComplex 223: Square planar stereochemistry must be one of SP1, SP2 or SP3 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Square planar stereochemistry must be one of SP1, SP2 or SP3 223: ============================== 223: *** Open Babel Warning in InsertSquarePlanarRef 223: Warning: Square planar stereo specified for atom with more than 4 connections. 223: ============================== 223: *** Open Babel Warning in InsertSquarePlanarRef 223: Warning: Square planar stereo specified for atom with more than 4 connections. 223: ..... 223: ---------------------------------------------------------------------- 223: Ran 62 tests in 7.237s 223: 223: OK 223: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi5_mz7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi6_mz8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi7_mz9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qia_u20.sdf 213/229 Test #223: pybindtest_bindings .............. 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3x_js7.sdf 226: ............................................................................................................................................. 226: ---------------------------------------------------------------------- 226: Ran 141 tests in 18.705s 226: 226: OK 226: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3z_3f5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m42_hgf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m50_ebt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m51_yr1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m5c_pa9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m5e_jdr.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oya_rlt.sdf 214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' 214: """Test OpenBabel executables from Python 214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' 214: pat = "(-?\d.*) molecule(?:s?) converted" 214: ......./usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stdin = io.open(p2cwrite, 'wb', bufsize) 214: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stdout = io.open(c2pread, 'rb', bufsize) 214: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stderr = io.open(errread, 'rb', bufsize) 214: ...... 214: ---------------------------------------------------------------------- 214: Ran 13 tests in 30.484s 214: 214: OK 214: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyc_zzw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyd_zzv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oye_zyy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyf_zyp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyg_zyo.sdf 216/229 Test #214: pytest_babel ..................... 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0.01) 182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) 182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) 182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) 182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) 182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) 182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) 182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) 182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) 182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) 182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) 182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) 182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) 182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) 182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) 182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) 182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) 182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) 182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) 182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) 182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) 182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) 182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) 182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) 182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) 182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) 182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) 182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) 182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) 182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) 182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) 182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) 182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) 182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) 182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) 182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) 182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) 182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) 182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4res_buf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfc_3o1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfm_3p6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfw_3rb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfy_3ou.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfz_3ov.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rg0_3p0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rg2_3oo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rgq_1gp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhu_3qe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhu_45t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhx_3qf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhy_3qg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rio_3qx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4riu_3qr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4riw_anp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj4_3qw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj5_3qy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj6_3r0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj7_3r1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj8_3qs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rk8_3rv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rka_3ry.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rkx_3s9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rkz_3s4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rl0_3s0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rl2_3s3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rli_3sh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rll_e91.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlo_3t3.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 21 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlp_72b.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rls_49c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlt_fse.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlu_hcc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlw_bun.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rmc_3sv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rmd_3sw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rme_3t2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rmg_3te.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rmi_3tk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn0_l6g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn1_l8g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn2_l7g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn6_15u.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rnq_a4s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpk_3ua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpl_3uc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpn_pci.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpo_t6c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpq_3uh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpu_3ue.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpv_3ur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rqk_r1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rql_sne.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rqv_r2s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rr4_3v1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rrn_3uw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rro_3ux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rrq_a3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rrr_a3t.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twd_377.sdf 179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twn_b96.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4two_37w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twt_38a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tww_3a7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tx0_384.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tx6_38b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4txc_38g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4txe_38f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ty1_38w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ty6_39d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ty7_39f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ty8_3av.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tya_3ae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyb_3b1.sdf 183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) 183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) 183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) 183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) 183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) 183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) 183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyd_3eo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyh_39g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyj_0li.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyl_39o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyo_39x.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyt_s3c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tz2_39r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tz8_39u.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tzk_641.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tzt_468.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u01_39w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u0j_566.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u0k_744.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u16_3c0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u2y_rzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u2z_fmo.sdf 180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) 180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) 180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) 180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) 180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) 180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) 180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) 180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) 180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) 180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) 180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) 180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) 180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) 180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) 180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) 180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) 180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) 180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) 180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) 180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) 180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) 180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) 180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) 180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) 180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) 180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) 180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) 180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) 180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) 180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) 180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) 180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) 180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) 180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) 180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) 180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) 180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) 180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) 180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u31_mvp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u3b_3bw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u3d_3bx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u41_3c8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u43_3d8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u44_3d9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u45_3dc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u58_3c6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5j_rxt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5l_3d6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5n_3d4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5o_3d5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5s_3d0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5u_3d2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5v_rh2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u69_q07.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6a_3dn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6c_q06.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6q_3cr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6r_3e4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6w_q08.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u70_q04.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u71_q03.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u73_q02.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u79_3el.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u7v_3en.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u7z_3ew.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u80_3ex.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u81_3ey.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u84_15p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u8w_g10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u8z_3fe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u91_3f7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u93_990.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b8j_65c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b8u_8en.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b96_czv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b97_czy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b98_d07.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bab_d0s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bcz_d7y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd5_d7m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd6_80k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd7_d7j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd8_d81.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdh_dev.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdi_dej.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdk_dj1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdm_y83.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bk3_b2s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bku_dxv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bn5_dzj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bnj_wpg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bns_xgh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bp0_e1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bql_bi9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6brc_e5j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bru_e5m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6btw_e8d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bu6_e8v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6cha_pba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6cpa_zaf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6egu_43y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eim_b6e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eks_g39.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6en5_bj2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6enc_bgw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6end_bgk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6enx_bjw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eo0_bvt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eo9_2oj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eqp_buw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eqq_h19.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6equ_bve.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6esy_tfx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6euv_21g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eux_byb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eva_4mj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6evd_byn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6evf_4lu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6ezq_c7k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6std_ms2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6upj_niu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7cpa_fvf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7enl_2pg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7gch_lpf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7std_crp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7upj_inu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/830c_rs1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8a3h_idc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8acn_nic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cho_p4c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cpa_agf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cpp_tcm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8ico_azt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8mht_du.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/966c_rs2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9rsa_adu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9xim_xls.sdf 217/229 Test #61: test_addh_1 ...................... Passed 77.43 sec 218/229 Test #27: test_canonstable_1 ............... Passed 106.24 sec 179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) 182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) 182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) 182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) 182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) 182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) 182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) 182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) 182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) 182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) 182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) 182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) 182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) 182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) 182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) 182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) 182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) 182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) 182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) 182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) 182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) 182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) 182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) 182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) 182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) 182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) 182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) 182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) 182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) 182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) 182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) 182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) 182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) 182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) 182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) 180: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 180: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) 180: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) 180: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) 180: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) 180: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) 180: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) 180: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) 180: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) 180: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) 180: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) 180: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) 180: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) 180: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) 180: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) 180: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) 180: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) 180: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) 180: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) 180: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) 180: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) 180: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) 180: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) 180: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) 180: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) 180: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) 180: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) 180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) 180: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) 180: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) 180: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) 180: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) 180: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) 180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) 183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) 183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) 183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) 183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) 183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) 179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) 182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) 182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) 182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) 182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) 182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) 182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) 182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) 182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) 182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) 182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) 182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) 182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) 182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) 182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) 182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) 182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) 182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) 182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) 182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) 182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) 182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) 182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) 182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) 182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) 182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) 182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) 182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) 182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) 182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) 182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) 182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) 182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) 182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) 182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) 182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) 182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) 182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) 182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) 180: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) 180: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) 180: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) 180: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) 180: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) 180: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) 180: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) 180: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) 180: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) 180: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) 180: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) 180: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) 180: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) 180: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) 180: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) 180: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) 180: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) 180: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) 180: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) 180: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) 180: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) 180: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) 180: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) 180: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) 180: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) 180: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) 180: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) 180: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) 180: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) 180: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) 180: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) 180: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) 180: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) 180: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) 180: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) 180: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) 180: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) 180: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 180: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) 183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) 183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) 183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) 183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) 183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 182: ok 2 # gradients 182: ok 3 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fadvub.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 180: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 180: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 180: ok 2 # gradients 180: ok 3 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fadvub.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) 183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) 183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) 183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) 183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) 183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) 183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) 182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) 182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) 182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) 182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) 182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) 182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) 182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) 182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) 182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) 182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) 182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) 182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) 182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) 182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) 182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) 182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) 182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) 182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) 182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) 182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) 182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) 182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) 182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) 182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) 182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) 180: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 180: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 180: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) 180: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) 180: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) 180: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 180: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) 180: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) 180: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) 180: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) 180: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) 180: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 180: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) 180: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) 180: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) 180: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) 180: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) 180: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 180: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) 180: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) 180: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) 180: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) 180: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) 180: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 180: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) 180: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) 180: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) 180: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) 180: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) 180: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) 180: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) 180: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 180: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 180: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) 179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) 182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) 182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) 182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) 182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) 182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) 182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) 182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) 182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) 182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) 182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) 182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) 182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) 182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) 182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) 182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) 182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) 182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) 182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) 182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) 182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) 182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) 182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) 182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) 182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) 182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) 182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) 182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) 182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) 182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) 182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) 182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) 182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) 180: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) 180: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) 180: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) 180: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) 180: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 180: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) 180: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) 180: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) 180: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) 180: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) 180: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) 180: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) 180: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) 180: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) 180: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) 180: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) 180: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) 180: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) 180: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) 180: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) 180: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) 180: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) 180: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) 180: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) 180: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) 180: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) 180: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) 180: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) 180: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) 180: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) 180: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) 180: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) 180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) 182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) 182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) 182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) 182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) 182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) 182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) 182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) 182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) 182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) 182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) 182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) 182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) 182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) 180: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) 180: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) 180: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) 180: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) 180: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) 180: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) 180: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 180: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) 180: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) 180: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 180: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 180: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) 180: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) 180: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 180: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) 180: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) 180: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 180: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 180: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 179: ok 2 # gradients 179: ok 3 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) 183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) 183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) 183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) 183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) 183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) 183: ok 2 # gradients 183: ok 3 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 181: ok 2 # gradients 181: ok 3 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 180: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) 180: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) 180: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 180: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 180: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) 180: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) 180: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 180: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 180: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) 180: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) 180: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 180: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 180: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) 180: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) 180: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) 180: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) 180: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) 180: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) 180: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) 180: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) 180: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) 180: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 180: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) 182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) 182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) 182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) 182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) 182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) 182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) 182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) 182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) 182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) 182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) 182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) 182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) 182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) 182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) 182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 180: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) 180: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) 180: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) 180: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) 180: ok 4 # gradients 180: ok 5 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fiybiy.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) 182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) 182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) 182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) 182: ok 4 # gradients 182: ok 5 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fiybiy.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) 179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) 179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) 179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) 179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) 183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) 183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) 183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) 183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) 183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) 183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) 183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) 183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) 183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 181: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) 181: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 181: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 181: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 181: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 181: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 181: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 181: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 181: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 181: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 181: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 181: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) 181: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 181: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 181: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 181: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 181: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) 181: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 181: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 181: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 181: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) 181: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 181: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 181: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) 182: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) 182: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) 182: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) 182: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) 182: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) 182: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) 182: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) 182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) 182: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) 182: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) 182: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) 182: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) 182: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) 182: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) 182: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) 182: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) 182: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) 182: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) 182: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) 182: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) 182: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) 182: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) 182: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) 182: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) 182: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) 182: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) 182: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) 182: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) 182: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) 182: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) 182: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 182: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) 182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) 180: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) 180: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) 180: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) 180: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) 180: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) 180: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) 180: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) 180: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 180: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 180: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 180: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 180: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) 180: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) 180: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) 180: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) 180: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) 180: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) 180: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) 180: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) 180: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) 180: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) 180: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) 180: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) 180: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) 180: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) 180: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) 180: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) 180: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) 180: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) 180: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) 180: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) 180: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) 180: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) 180: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) 180: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 180: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) 180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 179: ok 4 # gradients 179: ok 5 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 181: ok 4 # gradients 181: ok 5 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) 183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) 183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) 183: ok 4 # gradients 183: ok 5 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) 182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) 182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) 182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) 182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) 182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) 182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) 182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) 182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) 182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) 182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) 182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) 182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) 182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) 182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) 182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) 182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) 182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) 182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) 182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) 182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) 182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) 182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) 182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) 182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) 182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) 182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) 182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) 182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) 182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) 182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) 182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) 182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) 182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) 182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) 182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) 182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) 182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) 182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) 180: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) 180: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) 180: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) 180: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) 180: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) 180: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) 180: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) 180: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) 180: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 180: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) 180: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) 180: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) 180: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) 180: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) 180: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) 180: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) 180: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) 180: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) 180: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) 180: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) 180: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) 180: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) 180: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) 180: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) 180: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) 180: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) 180: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) 180: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) 180: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) 180: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) 180: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) 180: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) 180: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) 180: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) 180: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) 180: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) 180: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) 180: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) 180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) 179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) 179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) 179: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) 179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) 179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) 179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) 179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) 179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) 179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) 179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) 183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) 183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) 183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) 183: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) 183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) 183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) 183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) 183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) 183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) 183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) 183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) 183: 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) 183: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 183: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 183: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 181: 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) 181: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 181: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 181: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 181: torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 181: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 181: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 181: 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) 181: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 181: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 181: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 181: torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) 181: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) 181: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 181: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 181: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 181: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 181: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 181: 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) 181: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 181: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 181: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 181: torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) 181: oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) 181: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) 181: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 181: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 181: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) 181: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 181: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 181: 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) 181: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 181: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 181: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) 179: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 179: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 179: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) 179: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) 179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) 179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 6 # gradients 179: ok 7 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) 183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) 183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) 183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) 183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) 183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 6 # gradients 183: ok 7 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) 181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 181: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 181: 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) 181: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 181: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 181: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 181: torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) 181: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 181: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) 181: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 181: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 181: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 6 # gradients 181: ok 7 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) 182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) 182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) 182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) 182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) 182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) 182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) 182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) 182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) 182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) 182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) 182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) 182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) 182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) 182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) 182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) 182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) 182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) 182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) 182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) 182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) 182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 180: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 180: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 180: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) 180: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) 180: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) 180: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) 180: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) 180: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) 180: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) 180: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 180: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 180: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 180: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 180: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) 180: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) 180: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 180: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 180: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 180: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 180: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) 180: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) 180: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 180: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 180: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) 180: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) 180: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) 180: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) 180: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) 180: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) 180: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) 180: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) 180: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) 180: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) 180: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 180: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 180: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) 181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 181: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) 183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 183: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 183: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 183: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 183: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 183: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 183: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 183: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) 179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) 182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) 182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) 182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) 182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) 182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) 182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) 182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) 182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) 182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) 182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) 182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) 182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) 182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) 182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) 182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) 182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) 182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) 182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) 182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) 182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) 182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) 182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) 182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) 182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) 182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) 182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) 180: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 180: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) 180: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) 180: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) 180: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) 180: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) 180: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) 180: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) 180: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) 180: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) 180: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) 180: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) 180: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) 180: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) 180: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) 180: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) 180: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) 180: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) 180: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) 180: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) 180: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) 180: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) 180: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) 180: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) 180: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) 180: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) 180: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) 180: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 180: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 180: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 180: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 180: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) 183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) 183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) 183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) 183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) 183: ok 8 # gradients 183: ok 9 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) 181: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 181: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 181: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 181: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 181: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 181: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 181: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 181: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) 181: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 181: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 181: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 181: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 181: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 181: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) 181: ok 8 # gradients 181: ok 9 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) 179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) 179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) 179: ok 8 # gradients 179: ok 9 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 6 # gradients 182: ok 7 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fizgok.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 180: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 180: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 180: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 6 # gradients 180: ok 7 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fizgok.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 183: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 183: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 183: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 183: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 183: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 183: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 183: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 183: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 183: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 183: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 183: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 181: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 181: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 181: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 181: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 181: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 181: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 181: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 181: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 181: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 181: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 181: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 181: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 181: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 181: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 181: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 181: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 181: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 179: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) 182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) 182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) 182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) 182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) 182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) 182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) 182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) 182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) 182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) 182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) 182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) 182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) 182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) 182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) 182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) 182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) 182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) 182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) 182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) 182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) 182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) 182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) 182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) 182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) 182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) 182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) 182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) 182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) 182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) 182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) 182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) 182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) 180: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 180: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 180: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) 180: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) 180: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) 180: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) 180: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) 180: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 180: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) 180: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) 180: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) 180: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) 180: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) 180: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) 180: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) 180: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 180: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) 180: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) 180: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) 180: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) 180: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) 180: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) 180: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) 180: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 180: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) 180: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) 180: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) 180: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) 180: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) 180: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) 180: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 180: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) 180: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) 180: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) 180: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) 180: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) 180: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) 180: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) 180: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 180: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 180: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 180: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 181: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 181: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 181: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 181: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 181: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 10 # gradients 183: ok 11 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 10 # gradients 181: ok 11 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 10 # gradients 179: ok 11 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) 182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) 182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) 182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) 182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) 182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) 182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) 182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) 182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) 182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) 182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) 182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) 182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) 182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) 182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) 182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) 182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) 182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) 182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) 182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) 182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) 182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) 182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) 182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) 182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) 182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) 182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) 182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) 182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) 182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) 182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) 182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) 182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) 182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 180: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 180: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) 180: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 180: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) 180: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) 180: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) 180: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) 180: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) 180: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) 180: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) 180: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 180: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) 180: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) 180: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) 180: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) 180: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) 180: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) 180: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 180: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) 180: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) 180: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) 180: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) 180: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) 180: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) 180: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 180: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) 180: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) 180: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) 180: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) 180: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) 180: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 180: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) 180: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) 180: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) 180: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) 180: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) 180: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) 180: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 180: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 181: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 181: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 181: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 181: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 181: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 181: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 181: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 181: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 181: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 181: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 181: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 181: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) 182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) 182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) 182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) 182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) 182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) 182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) 182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) 182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) 182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) 182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) 182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) 182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) 182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) 182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) 182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) 182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) 182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) 182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) 182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) 182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 180: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 180: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) 180: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) 180: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 180: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) 180: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) 180: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) 180: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) 180: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) 180: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 180: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) 180: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) 180: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) 180: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) 180: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) 180: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 180: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) 180: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) 180: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) 180: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) 180: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 180: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 180: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) 180: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) 180: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 180: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) 180: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) 180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) 182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) 182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) 182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) 182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) 182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) 182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) 182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) 182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) 182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 8 # gradients 182: ok 9 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : semdix.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) 180: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) 180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) 180: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) 180: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) 180: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) 180: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) 180: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) 180: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) 180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 180: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 8 # gradients 180: ok 9 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : semdix.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 181: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 181: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 181: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 12 # gradients 183: ok 13 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 12 # gradients 179: ok 13 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 12 # gradients 181: ok 13 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) 182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) 182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) 182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) 182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) 182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) 182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) 182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) 182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) 182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) 182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) 182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) 182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) 182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) 182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) 182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) 182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) 182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) 182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) 182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) 182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) 182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) 182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) 182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) 182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) 180: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) 180: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) 180: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 180: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) 180: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) 180: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) 180: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) 180: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 180: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) 180: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) 180: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) 180: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) 180: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) 180: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 180: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) 180: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) 180: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) 180: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) 180: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) 180: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 180: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) 180: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) 180: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) 180: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) 180: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) 180: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 180: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) 180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) 183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) 183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) 183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) 183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) 183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) 183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) 183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) 183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) 183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) 183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) 183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) 183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) 179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) 179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) 179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) 179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) 179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) 179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 181: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 181: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 181: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 181: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 181: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 181: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) 181: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 181: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 181: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 181: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 181: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 181: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 181: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 181: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) 181: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 181: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 181: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 181: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 181: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 181: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 181: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 181: 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) 181: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 181: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 181: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 181: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 181: oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) 181: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 181: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 181: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) 181: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 181: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 181: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 181: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 181: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 181: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 181: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 181: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) 181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 180: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 180: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) 180: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) 180: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) 180: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 180: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) 180: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) 180: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) 180: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) 180: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) 180: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) 180: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) 180: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) 180: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) 180: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 180: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) 180: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) 180: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) 180: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) 180: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 180: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 180: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) 180: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) 180: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 180: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 180: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) 182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) 182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) 182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) 182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) 182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) 182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) 182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) 182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) 182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) 182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) 182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) 182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) 182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) 182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) 182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) 182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) 182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) 182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) 183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) 183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) 183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) 183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) 183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) 183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) 183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) 183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) 183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) 183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) 183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) 183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) 183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) 183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) 183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) 183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) 179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) 179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) 179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) 179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) 179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) 179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) 179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) 179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) 179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) 179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) 179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) 181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 181: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 181: 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) 181: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 181: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 181: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 181: torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) 181: oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) 181: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 181: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 181: 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) 181: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 181: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 181: torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) 181: oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) 181: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 181: 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) 181: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 181: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 181: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 181: torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) 181: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 181: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 181: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 181: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) 181: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 181: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 181: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 181: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 181: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 181: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 181: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) 181: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 181: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 181: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 181: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 181: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) 180: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 180: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 180: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) 180: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 180: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) 180: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) 180: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 180: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 180: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) 180: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) 180: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 180: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) 180: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) 180: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 180: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) 180: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) 180: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 180: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 180: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 180: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) 182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) 182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) 182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) 182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) 182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) 182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) 182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) 182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) 182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) 183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) 183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) 183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) 183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) 183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) 183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) 183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) 183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) 183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) 183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) 179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) 179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) 179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) 179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) 179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 181: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 181: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 181: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 181: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 181: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) 181: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 181: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 181: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 181: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 181: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 181: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 181: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 181: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) 181: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 181: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 181: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 181: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 181: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 181: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 181: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 181: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) 181: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 181: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 181: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 181: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 181: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 181: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 181: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 181: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) 181: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 181: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 181: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 181: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 181: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 181: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 181: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 181: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) 181: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 181: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 180: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) 180: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 180: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) 180: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) 180: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) 180: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) 180: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) 180: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 180: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 180: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) 180: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) 180: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 180: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 180: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) 180: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) 182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) 182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) 182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) 182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) 182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) 182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) 182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) 182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) 182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) 182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) 183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) 183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) 183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) 183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) 183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) 183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) 183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) 183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) 179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) 179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) 179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) 179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) 181: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 181: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 181: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 181: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 181: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 181: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 181: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 181: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) 181: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 181: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 181: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 181: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 181: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 181: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 181: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 181: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) 181: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 181: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 181: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 181: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 181: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 181: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 181: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 181: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) 181: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 181: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 181: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 181: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 181: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 181: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 181: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 181: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) 180: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) 180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) 180: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) 180: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 180: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 180: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) 180: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) 180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) 180: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) 180: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 180: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 180: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) 180: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) 180: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 10 # gradients 180: ok 11 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : surdox02.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) 182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) 182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) 182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) 182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) 182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) 182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) 182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) 182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) 182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) 182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 10 # gradients 182: ok 11 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : surdox02.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) 183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) 183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) 183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) 183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 180: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 180: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 180: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) 180: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) 180: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) 180: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) 180: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) 180: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 180: 2 ( -0.031, -0.005, -0.000) ( -0.036, 0.000, 0.210) ( 0.02, 0.00, 0.01) 180: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) 180: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) 180: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 180: torsion ( 0.950, 0.026, -1.404) ( 0.950, 0.026, -1.404) ( 0.01, 0.00, 0.03) 180: oop ( 0.109, 0.015, -1.009) ( 0.099, 0.012, -0.800) ( 0.10, 0.00, 20.76) 180: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 3 ( 0.030, -0.079, -0.004) ( -0.460, -0.155, 0.812) ( 1.47, 0.60, 0.36) 180: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 180: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) 180: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) 180: torsion ( -4.285, 0.335, 9.829) ( -4.285, 0.335, 9.829) ( 0.00, 0.00, 0.00) 180: oop ( 3.601, 1.017, -6.100) ( 3.104, 0.933, -5.286) (13.80, 8.25, 13.34) 180: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) 180: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 180: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) 180: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) 180: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 180: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 180: 5 ( 0.011, 0.000, 0.007) ( 0.314, 0.017, -0.395) ( 0.34, 0.00, 0.28) 180: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) 180: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) 180: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) 180: torsion ( 2.685, -0.730, -3.574) ( 2.685, -0.730, -3.574) ( 0.00, 0.00, 0.00) 180: oop ( -2.057, -0.336, 2.792) ( -1.758, -0.320, 2.387) (14.55, 0.54, 14.48) 180: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) 180: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 180: 6 ( -0.032, 0.038, -0.003) ( 0.117, 0.131, -0.383) ( 0.49, 0.35, 0.12) 180: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 180: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 180: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) 182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) 182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) 182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) 182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) 182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) 182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) 182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) 182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) 182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) 182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) 182: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) 182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) 182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) 182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) 182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) 182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) 182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) 182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) 182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) 182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) 182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) 182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) 182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) 182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) 182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) 182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) 182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) 183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) 183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) 183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) 183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) 183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) 183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) 183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) 183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) 183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) 183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) 183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) 183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) 179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) 179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) 179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) 179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) 179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) 181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) 181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) 181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) 181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) 181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 180: torsion ( 0.960, 0.517, -5.145) ( 0.960, 0.517, -5.145) ( 0.00, 0.00, 0.00) 180: oop ( -1.271, -0.767, 3.004) ( -1.123, -0.679, 2.624) (11.64, 6.80, 12.66) 180: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) 180: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 180: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) 180: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 180: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 180: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 180: 8 ( -0.030, 0.041, -0.031) ( -0.521, 0.105, 0.787) ( 1.48, 0.26, 2.57) 180: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) 180: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) 180: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) 180: torsion ( -4.280, -0.668, 9.814) ( -4.280, -0.668, 9.814) ( 0.00, 0.00, 0.00) 180: oop ( 3.611, -0.800, -6.126) ( 3.114, -0.745, -5.311) (13.78, 4.38, 13.32) 180: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) 180: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 180: 9 ( 0.044, -0.007, 0.032) ( 0.346, -0.007, -0.371) ( 1.32, 0.00, 1.28) 180: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) 180: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) 180: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) 180: torsion ( 2.677, 0.863, -3.551) ( 2.677, 0.863, -3.551) ( 0.00, 0.00, 0.00) 180: oop ( -2.060, 0.232, 2.800) ( -1.761, 0.231, 2.396) (14.53, 0.03, 14.45) 180: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) 180: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 180: 10 ( -0.012, -0.017, -0.002) ( 0.139, -0.089, -0.384) ( 0.17, 0.12, 0.07) 180: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) 180: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) 180: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) 180: torsion ( 0.965, -0.356, -5.158) ( 0.965, -0.356, -5.158) ( 0.00, 0.00, 0.00) 180: oop ( -1.278, 0.666, 3.025) ( -1.130, 0.590, 2.642) (11.64, 5.06, 12.65) 180: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) 180: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) 180: ok 12 # gradients 180: ok 13 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : valwou.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) 182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) 182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) 182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) 182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) 182: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) 182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) 182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) 182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) 182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) 182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) 182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) 182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) 182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) 182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) 182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) 182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) 182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) 182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) 182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) 182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) 182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) 182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) 182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) 182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) 182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) 182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) 182: ok 12 # gradients 182: ok 13 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : valwou.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) 183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) 183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) 183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) 183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) 183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) 183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) 183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) 183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) 183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) 179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) 179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) 179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) 179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) 179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 181: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 181: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) 181: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 181: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 181: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 181: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 181: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 181: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 181: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 181: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) 181: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 181: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 181: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 181: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 181: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 181: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) 181: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 181: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 181: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 181: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 181: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 181: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 181: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 181: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) 181: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 181: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 181: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 181: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 181: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 181: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 181: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 181: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) 181: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 181: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 181: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 181: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 181: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 180: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 180: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 180: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) 180: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) 180: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) 180: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) 180: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) 180: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) 180: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) 180: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) 180: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) 180: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 180: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) 180: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) 180: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) 180: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) 180: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) 180: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) 180: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) 180: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) 180: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) 180: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) 180: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) 180: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) 180: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) 180: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) 180: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) 180: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) 180: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) 180: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 180: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) 180: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 180: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 180: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) 182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) 182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) 182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) 182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) 182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) 182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) 182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) 182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) 182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) 182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) 182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) 182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) 182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) 182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) 182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) 182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) 182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) 182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) 182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) 182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) 182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) 182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) 182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) 182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) 182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) 182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) 182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) 182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) 183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) 183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) 183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) 183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) 183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) 183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) 183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) 183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) 183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) 183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) 183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) 183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) 183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) 183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) 179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 179: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) 179: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) 179: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 179: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 179: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) 179: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 179: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 179: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 179: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 179: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 179: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 179: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 179: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) 179: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 179: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 179: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 179: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 179: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 179: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 179: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) 179: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 179: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 179: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 179: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 179: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 179: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 179: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) 179: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 179: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 179: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 179: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 179: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 179: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 179: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) 179: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) 181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) 181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) 181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) 181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) 181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) 181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) 181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) 181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 180: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) 180: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 180: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) 180: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) 180: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) 180: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) 180: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 180: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) 180: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) 180: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) 180: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) 180: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) 180: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 180: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) 180: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) 180: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) 180: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) 180: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) 180: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) 180: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) 180: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) 180: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) 180: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) 180: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) 180: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) 180: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) 180: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) 180: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) 180: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 180: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 180: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) 182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) 182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) 182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) 182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) 182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) 182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) 182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) 182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) 182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) 182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) 182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) 182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) 182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) 182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) 182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) 182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) 182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) 182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) 182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) 182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) 182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) 182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) 182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) 182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) 182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 18: 137 183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) 183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) 183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) 183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 179: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) 179: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 179: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 179: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 179: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 179: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 179: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 179: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 179: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 179: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 181: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) 181: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 181: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 181: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 181: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 181: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 181: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 181: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 181: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 181: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 181: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) 180: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) 180: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) 180: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) 180: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) 180: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) 180: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) 180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) 180: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) 180: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) 180: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) 180: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) 180: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) 180: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) 180: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) 180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) 180: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) 180: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) 180: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) 180: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) 180: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) 180: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) 180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) 182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) 182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) 182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) 182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) 182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) 182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) 182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) 182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) 182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) 182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) 182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) 182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) 182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) 182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) 182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) 182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) 182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) 182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) 182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) 182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) 182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) 182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) 180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) 180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) 180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) 180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) 180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) 180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) 180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) 180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) 180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) 180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) 180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) 180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) 180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) 180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) 180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) 180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) 180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) 180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) 182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) 182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) 182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) 182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) 182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) 182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) 182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) 182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) 182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) 182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) 182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) 182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) 182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) 182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) 182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) 182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) 182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) 182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) 182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) 180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) 180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) 180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) 180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) 180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) 180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) 180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) 180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) 180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) 180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) 180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) 180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) 180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) 180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) 182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) 182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) 182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) 182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) 182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) 182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) 182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) 182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) 182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) 182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) 182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) 182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) 182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) 182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) 182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) 183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) 183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) 183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) 183: ok 14 # gradients 183: ok 15 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) 179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 179: ok 14 # gradients 179: ok 15 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) 181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 181: ok 14 # gradients 181: ok 15 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) 180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) 180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) 180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) 180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) 180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) 180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) 180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) 180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 14 # gradients 180: ok 15 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : vuwxug.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) 182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) 182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) 182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) 182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) 182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) 182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) 182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) 182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 14 # gradients 182: ok 15 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : vuwxug.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) 183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) 183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) 183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) 183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) 183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) 183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) 183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) 183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) 183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) 183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) 179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) 179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) 179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) 179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) 179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) 181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) 181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) 181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) 181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) 181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) 180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) 180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) 180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) 180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) 180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) 180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) 180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) 180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) 180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) 180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) 180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) 180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) 180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) 180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) 180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) 180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) 180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) 180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) 180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) 180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) 180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) 180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) 180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) 180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) 180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) 180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) 180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) 180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) 180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) 180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) 180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) 180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) 180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) 180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) 180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) 180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) 182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) 182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) 182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) 182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) 182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) 182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) 182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) 182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) 182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) 182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) 182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) 182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) 182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) 182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) 182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) 182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) 182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) 182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) 182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) 182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) 182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) 182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) 182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) 182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) 182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) 182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) 182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) 182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) 182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) 182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) 182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) 182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) 182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) 182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) 182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) 182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) 183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) 183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) 183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) 183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) 183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) 183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) 183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) 183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) 183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) 183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) 179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) 179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) 179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) 179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) 179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) 179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) 181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) 181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) 181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) 181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) 181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) 181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) 180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) 180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) 180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) 180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) 180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) 180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) 180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) 180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) 180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) 180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) 180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) 180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) 180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) 180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) 180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) 180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) 180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) 180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) 180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) 180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) 180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) 180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) 180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) 180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) 180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) 180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) 180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) 180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) 180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) 180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) 180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) 180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) 180: ok 16 # gradients 219/229 Test #180: test_ffmmff94_2 .................. Passed 1446.55 sec 182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) 182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) 182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) 182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) 182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) 182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) 182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) 182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) 182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) 182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) 182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) 182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) 182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) 182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) 182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) 182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) 182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) 182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) 182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) 182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) 182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) 182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) 182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) 182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) 182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) 182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) 182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) 182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) 182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) 182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) 182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) 182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) 182: ok 16 # gradients 220/229 Test #182: test_ffmmff94_4 .................. Passed 1449.09 sec 183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) 183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) 183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) 183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) 183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) 183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) 183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) 183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) 183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) 183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) 183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) 179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) 179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) 179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) 179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) 179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) 181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) 181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) 181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) 181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) 181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 221/229 Test #17: test_builder_1 ...................***Timeout 1500.06 sec Starting forcefield.sdf /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 222/229 Test #18: test_builder_2 ...................***Timeout 1500.07 sec Starting filterset.sdf 56 137 223/229 Test #179: test_ffmmff94_1 ..................***Timeout 1500.21 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 224/229 Test #181: test_ffmmff94_3 ..................***Timeout 1500.24 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 225/229 Test #183: test_ffmmff94_5 ..................***Timeout 1500.27 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 226/229 Test #215: pytest_sym .......................***Timeout 1500.21 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 227/229 Test #218: pytest_distgeom ..................***Timeout 1500.15 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 228/229 Test #224: pybindtest__pybel ................***Timeout 1500.11 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 229/229 Test #229: pybindtest_roundtrip .............***Timeout 1500.21 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 95% tests passed, 11 tests failed out of 229 Total Test time (real) = 1517.93 sec The following tests FAILED: 17 - test_builder_1 (Timeout) 18 - test_builder_2 (Timeout) 149 - test_tautomer_22 (Subprocess aborted) 154 - test_tautomer_27 (Subprocess aborted) 179 - test_ffmmff94_1 (Timeout) 181 - test_ffmmff94_3 (Timeout) 183 - test_ffmmff94_5 (Timeout) 215 - pytest_sym (Timeout) 218 - pytest_distgeom (Timeout) 224 - pybindtest__pybel (Timeout) 229 - pybindtest_roundtrip (Timeout) Errors while running CTest make[2]: *** [Makefile:74: test] Error 8 make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' dh_auto_test: error: cd builddir && make -j20 test ARGS\+=--verbose ARGS\+=-j20 returned exit code 2 make[1]: [debian/rules:54: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' create-stamp debian/debhelper-build-stamp dh_testroot -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_prep -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_install make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_install cd builddir && make -j20 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 preinstall make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'preinstall'. make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "None" -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/babelconfig.h -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/pkgconfig/openbabel-3.pc -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS-none.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3Config.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3ConfigVersion.cmake -- Installing: 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make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_install -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installdocs make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installdocs -X.js make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installchangelogs -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installexamples make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installexamples -X.pyc make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installman -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_python3 -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir I: dh_python3 fs:421: renaming _openbabel.so to _openbabel.cpython-312-x86_64-linux-gnu.so dh_installsystemduser -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_perl -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_link -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_strip_nondeterminism -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_compress make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_compress -Xusr/share/doc/libopenbabel-dev/html \ -Xusr/share/doc/python3-openbabel/examples make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_fixperms -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_missing -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_dwz -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_strip make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_strip --dbgsym-migration='openbabel-dbg (<< 3.0.0+dfsg)' make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_makeshlibs -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_shlibdeps -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib64/ld-linux-x86-64.so.2 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib64/ld-linux-x86-64.so.2.usr-is-merged dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib64/ld-linux-x86-64.so.2 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib64/ld-linux-x86-64.so.2.usr-is-merged dh_installdeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_gencontrol -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dh_md5sums -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_builddeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-11_all.deb'. dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb'. dpkg-genbuildinfo --build=binary -O../openbabel_3.1.1+dfsg-11_amd64.buildinfo dpkg-genchanges --build=binary -O../openbabel_3.1.1+dfsg-11_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env I: removing directory /srv/workspace/pbuilder/3974561 and its subdirectories I: Current time: Sun Nov 24 21:05:37 -12 2024 I: pbuilder-time-stamp: 1732525537 Mon Nov 25 09:05:37 UTC 2024 I: Signing ./b1/openbabel_3.1.1+dfsg-11_amd64.buildinfo as openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc Mon Nov 25 09:05:37 UTC 2024 I: Signed ./b1/openbabel_3.1.1+dfsg-11_amd64.buildinfo as ./b1/openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc Mon Nov 25 09:05:37 UTC 2024 - build #1 for openbabel/unstable/amd64 on ionos1-amd64 done. Starting cleanup. All cleanup done. Mon Nov 25 09:05:37 UTC 2024 - reproducible_build.sh stopped running as /tmp/jenkins-script-31pSqJWN, removing. /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd: total 16 drwxr-xr-x 2 jenkins jenkins 4096 Nov 25 09:05 b1 drwxr-xr-x 2 jenkins jenkins 4096 Nov 25 08:07 b2 -rw-r--r-- 1 jenkins jenkins 2814 Sep 4 06:31 openbabel_3.1.1+dfsg-11.dsc -rw------- 1 jenkins jenkins 3960 Nov 25 08:07 rbuildlog.grp5qPC /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b1: total 73144 -rw-r--r-- 1 jenkins jenkins 7270018 Nov 25 09:05 build.log -rw-r--r-- 1 jenkins jenkins 5111260 Nov 25 09:05 libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 672316 Nov 25 09:05 libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 179848 Nov 25 09:05 libopenbabel-dev_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 5610028 Nov 25 09:05 libopenbabel-doc_3.1.1+dfsg-11_all.deb -rw-r--r-- 1 jenkins jenkins 44419928 Nov 25 09:05 libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 3252248 Nov 25 09:05 libopenbabel7_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 1087020 Nov 25 09:05 openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 897088 Nov 25 09:05 openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 92728 Nov 25 09:05 openbabel-gui_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 21600 Nov 25 09:05 openbabel_3.1.1+dfsg-11.debian.tar.xz -rw-r--r-- 1 jenkins jenkins 2814 Nov 25 09:05 openbabel_3.1.1+dfsg-11.dsc -rw-r--r-- 1 jenkins jenkins 25681 Nov 25 09:05 openbabel_3.1.1+dfsg-11_amd64.buildinfo -rw-r--r-- 1 jenkins jenkins 26563 Nov 25 09:05 openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc -rw-r--r-- 1 jenkins jenkins 5124 Nov 25 09:05 openbabel_3.1.1+dfsg-11_amd64.changes -rw-r--r-- 1 jenkins jenkins 128372 Nov 25 09:05 openbabel_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 1263 Nov 25 09:05 openbabel_3.1.1+dfsg-11_source.changes -rw-r--r-- 1 jenkins jenkins 5485444 Nov 25 09:05 python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 568040 Nov 25 09:05 python3-openbabel_3.1.1+dfsg-11_amd64.deb /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b2: total 0 Mon Nov 25 09:05:38 UTC 2024 I: Deleting $TMPDIR on ionos1-amd64.debian.net. I: pbuilder: network access will be disabled during build I: Current time: Sun Nov 24 20:07:22 -12 2024 I: pbuilder-time-stamp: 1732522042 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: Copying source file I: copying [openbabel_3.1.1+dfsg-11.dsc] I: copying [./openbabel_3.1.1+dfsg.orig.tar.xz] I: copying [./openbabel_3.1.1+dfsg-11.debian.tar.xz] I: Extracting source gpgv: Signature made Wed Sep 4 06:22:41 2024 gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 gpgv: issuer "merkys@debian.org" gpgv: Can't check signature: No public key dpkg-source: warning: cannot verify inline signature for ./openbabel_3.1.1+dfsg-11.dsc: no acceptable signature found dpkg-source: info: extracting openbabel in openbabel-3.1.1+dfsg dpkg-source: info: unpacking openbabel_3.1.1+dfsg.orig.tar.xz dpkg-source: info: unpacking openbabel_3.1.1+dfsg-11.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying remove_link_top.diff dpkg-source: info: applying 7de27f309db5f7ec026ef5c5235e5b33bf7d1a85.patch dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/src/CMakeLists.txt more than once dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/CMakeLists.txt more than once dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/OpenBabel3Config.cmake.in more than once dpkg-source: info: applying 2315.patch dpkg-source: info: applying 650b1f829ac47cc84877a330366ec9485da3ec99.patch dpkg-source: info: applying add-ctime.patch dpkg-source: info: applying 7acf50c9d73f8016e15eb2a45ce74c8909152883.patch I: Not using root during the build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/3974561/tmp/hooks/D02_print_environment starting I: set BUILDDIR='/build/reproducible-path' BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' BUILDUSERNAME='pbuilder1' BUILD_ARCH='amd64' DEBIAN_FRONTEND='noninteractive' DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' DISTRIBUTION='unstable' HOME='/root' HOST_ARCH='amd64' IFS=' ' INVOCATION_ID='8d7efe0a07b141c8a488b00f4c076de5' LANG='C' LANGUAGE='en_US:en' LC_ALL='C' MAIL='/var/mail/root' OPTIND='1' PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' PBCURRENTCOMMANDLINEOPERATION='build' PBUILDER_OPERATION='build' PBUILDER_PKGDATADIR='/usr/share/pbuilder' PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' PBUILDER_SYSCONFDIR='/etc' PPID='3974561' PS1='# ' PS2='> ' PS4='+ ' PWD='/' SHELL='/bin/bash' SHLVL='2' SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/pbuilderrc_FwoO --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b1 --logfile b1/build.log openbabel_3.1.1+dfsg-11.dsc' SUDO_GID='110' SUDO_UID='105' SUDO_USER='jenkins' TERM='unknown' TZ='/usr/share/zoneinfo/Etc/GMT+12' USER='root' _='/usr/bin/systemd-run' http_proxy='http://46.16.76.132:3128' I: uname -a Linux ionos1-amd64 6.1.0-28-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.119-1 (2024-11-22) x86_64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin I: user script /srv/workspace/pbuilder/3974561/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: amd64 Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: cmake, debhelper-compat (= 13), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.2-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 19965 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on cmake; however: Package cmake is not installed. pbuilder-satisfydepends-dummy depends on debhelper-compat (= 13); however: Package debhelper-compat is not installed. pbuilder-satisfydepends-dummy depends on dh-python; however: Package dh-python is not installed. pbuilder-satisfydepends-dummy depends on doxygen; however: Package doxygen is not installed. pbuilder-satisfydepends-dummy depends on ghostscript; however: Package ghostscript is not installed. pbuilder-satisfydepends-dummy depends on graphviz; however: Package graphviz is not installed. pbuilder-satisfydepends-dummy depends on libboost-all-dev; however: Package libboost-all-dev is not installed. pbuilder-satisfydepends-dummy depends on libcairo2-dev; however: Package libcairo2-dev is not installed. pbuilder-satisfydepends-dummy depends on libcoordgen-dev; however: Package libcoordgen-dev is not installed. pbuilder-satisfydepends-dummy depends on libeigen3-dev; however: Package libeigen3-dev is not installed. pbuilder-satisfydepends-dummy depends on libinchi-dev; however: Package libinchi-dev is not installed. pbuilder-satisfydepends-dummy depends on libmaeparser-dev; however: Package libmaeparser-dev is not installed. pbuilder-satisfydepends-dummy depends on libperl-dev; however: Package libperl-dev is not installed. pbuilder-satisfydepends-dummy depends on libwxgtk3.2-dev; however: Package libwxgtk3.2-dev is not installed. pbuilder-satisfydepends-dummy depends on libxml2-dev; however: Package libxml2-dev is not installed. pbuilder-satisfydepends-dummy depends on pkg-config; however: Package pkg-config is not installed. pbuilder-satisfydepends-dummy depends on python3-all; however: Package python3-all is not installed. pbuilder-satisfydepends-dummy depends on python3-dev; however: Package python3-dev is not installed. pbuilder-satisfydepends-dummy depends on python3-setuptools; however: Package python3-setuptools is not installed. pbuilder-satisfydepends-dummy depends on rapidjson-dev; however: Package rapidjson-dev is not installed. pbuilder-satisfydepends-dummy depends on swig; however: Package swig is not installed. pbuilder-satisfydepends-dummy depends on texlive-binaries; however: Package texlive-binaries is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-base; however: Package texlive-latex-base is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-extra; however: Package texlive-latex-extra is not installed. pbuilder-satisfydepends-dummy depends on zlib1g-dev; however: Package zlib1g-dev is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: adwaita-icon-theme{a} at-spi2-common{a} autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdextrautils{a} ca-certificates{a} cmake{a} cmake-data{a} dbus{a} dbus-bin{a} dbus-daemon{a} dbus-session-bus-common{a} dbus-system-bus-common{a} dbus-user-session{a} dconf-gsettings-backend{a} dconf-service{a} debhelper{a} dh-autoreconf{a} dh-python{a} dh-strip-nondeterminism{a} docutils-common{a} doxygen{a} dwz{a} file{a} fontconfig{a} fontconfig-config{a} fonts-lmodern{a} fonts-urw-base35{a} gettext{a} gettext-base{a} gfortran-14{a} gfortran-14-x86-64-linux-gnu{a} ghostscript{a} girepository-tools{a} graphviz{a} groff-base{a} gtk-update-icon-cache{a} hicolor-icon-theme{a} ibverbs-providers{a} icu-devtools{a} intltool-debian{a} libabsl20230802{a} libamd-comgr2{a} libamdhip64-5{a} libann0{a} libaom3{a} libapache-pom-java{a} libapparmor1{a} libarchive-zip-perl{a} libarchive13t64{a} libatk-bridge2.0-0t64{a} libatk1.0-0t64{a} libatspi2.0-0t64{a} libavahi-client3{a} libavahi-common-data{a} libavahi-common3{a} libavif16{a} libblkid-dev{a} libboost-all-dev{a} libboost-atomic-dev{a} libboost-atomic1.83-dev{a} libboost-atomic1.83.0{a} libboost-chrono-dev{a} libboost-chrono1.83-dev{a} libboost-chrono1.83.0t64{a} libboost-container-dev{a} libboost-container1.83-dev{a} libboost-container1.83.0{a} libboost-context-dev{a} libboost-context1.83-dev{a} libboost-context1.83.0{a} libboost-coroutine-dev{a} libboost-coroutine1.83-dev{a} libboost-coroutine1.83.0{a} libboost-date-time-dev{a} libboost-date-time1.83-dev{a} libboost-date-time1.83.0{a} libboost-dev{a} libboost-exception-dev{a} libboost-exception1.83-dev{a} libboost-fiber-dev{a} libboost-fiber1.83-dev{a} libboost-fiber1.83.0{a} libboost-filesystem-dev{a} libboost-filesystem1.83-dev{a} libboost-filesystem1.83.0{a} libboost-graph-dev{a} libboost-graph-parallel-dev{a} libboost-graph-parallel1.83-dev{a} libboost-graph-parallel1.83.0{a} libboost-graph1.83-dev{a} libboost-graph1.83.0{a} libboost-iostreams-dev{a} libboost-iostreams1.83-dev{a} libboost-json-dev{a} libboost-json1.83-dev{a} libboost-json1.83.0{a} libboost-locale-dev{a} libboost-locale1.83-dev{a} libboost-locale1.83.0{a} libboost-log-dev{a} libboost-log1.83-dev{a} libboost-log1.83.0{a} libboost-math-dev{a} libboost-math1.83-dev{a} libboost-math1.83.0{a} libboost-mpi-dev{a} libboost-mpi-python-dev{a} libboost-mpi-python1.83-dev{a} libboost-mpi-python1.83.0{a} libboost-mpi1.83-dev{a} libboost-mpi1.83.0{a} libboost-nowide-dev{a} libboost-nowide1.83-dev{a} libboost-nowide1.83.0{a} libboost-numpy-dev{a} libboost-numpy1.83-dev{a} libboost-numpy1.83.0{a} libboost-program-options-dev{a} libboost-program-options1.83-dev{a} libboost-program-options1.83.0{a} libboost-python-dev{a} libboost-python1.83-dev{a} libboost-python1.83.0{a} libboost-random-dev{a} libboost-random1.83-dev{a} libboost-random1.83.0{a} libboost-regex-dev{a} libboost-regex1.83-dev{a} libboost-regex1.83.0{a} libboost-serialization-dev{a} libboost-serialization1.83-dev{a} libboost-serialization1.83.0{a} libboost-stacktrace-dev{a} libboost-stacktrace1.83-dev{a} libboost-stacktrace1.83.0{a} libboost-system-dev{a} libboost-system1.83-dev{a} libboost-system1.83.0{a} libboost-test-dev{a} libboost-test1.83-dev{a} libboost-test1.83.0{a} libboost-thread-dev{a} libboost-thread1.83-dev{a} libboost-thread1.83.0{a} libboost-timer-dev{a} libboost-timer1.83-dev{a} libboost-timer1.83.0{a} libboost-tools-dev{a} libboost-type-erasure-dev{a} libboost-type-erasure1.83-dev{a} libboost-type-erasure1.83.0{a} libboost-url-dev{a} libboost-url1.83-dev{a} libboost-url1.83.0{a} libboost-wave-dev{a} libboost-wave1.83-dev{a} libboost-wave1.83.0{a} libboost1.83-dev{a} libboost1.83-tools-dev{a} libbrotli-dev{a} libbrotli1{a} libbz2-dev{a} libcairo-gobject2{a} libcairo-script-interpreter2{a} libcairo2{a} libcairo2-dev{a} libcbor0.10{a} libcdt5{a} libcgraph6{a} libclang-cpp19{a} libclang1-19{a} libcloudproviders0{a} libcolord2{a} libcom-err2{a} libcommons-logging-java{a} libcommons-parent-java{a} libcoordgen-dev{a} libcoordgen3{a} libcups2t64{a} libcurl4t64{a} libdatrie1{a} libdav1d7{a} libdbus-1-3{a} libdconf1{a} libde265-0{a} libdebhelper-perl{a} libdeflate0{a} libdrm-amdgpu1{a} libdrm-common{a} libdrm-intel1{a} libdrm-radeon1{a} libdrm2{a} libedit2{a} libeigen3-dev{a} libelf1t64{a} libepoxy0{a} libevent-2.1-7t64{a} libevent-core-2.1-7t64{a} libevent-dev{a} libevent-extra-2.1-7t64{a} libevent-openssl-2.1-7t64{a} libevent-pthreads-2.1-7t64{a} libexpat1{a} libexpat1-dev{a} libfabric1{a} libffi-dev{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libfmt10{a} libfontbox-java{a} libfontconfig-dev{a} libfontconfig1{a} libfontenc1{a} libfreetype-dev{a} libfreetype6{a} libfribidi0{a} libgav1-1{a} libgbm1{a} libgd3{a} libgdk-pixbuf-2.0-0{a} libgdk-pixbuf2.0-common{a} libgfortran-14-dev{a} libgfortran5{a} libgio-2.0-dev{a} libgio-2.0-dev-bin{a} libgirepository-2.0-0{a} libgl-dev{a} libgl1{a} libgl1-mesa-dri{a} libglapi-mesa{a} libglib2.0-0t64{a} libglib2.0-bin{a} libglib2.0-data{a} libglib2.0-dev{a} libglib2.0-dev-bin{a} libglu1-mesa{a} libglu1-mesa-dev{a} libglvnd0{a} libglx-dev{a} libglx-mesa0{a} libglx0{a} libgraphite2-3{a} libgs-common{a} libgs10{a} libgs10-common{a} libgssapi-krb5-2{a} libgtk-3-0t64{a} libgtk-3-common{a} libgts-0.7-5t64{a} libgvc6{a} libgvpr2{a} libharfbuzz0b{a} libheif-plugin-dav1d{a} libheif-plugin-libde265{a} libheif1{a} libhsa-runtime64-1{a} libhsakmt1{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc15{a} libibmad5{a} libibumad3{a} libibverbs-dev{a} libibverbs1{a} libice-dev{a} libice6{a} libicu-dev{a} libicu72{a} libidn12{a} libijs-0.35{a} libimagequant0{a} libinchi-dev{a} libinchi1.07{a} libjbig0{a} libjbig2dec0{a} libjpeg62-turbo{a} libjs-jquery{a} libjs-jquery-ui{a} libjs-sphinxdoc{a} libjs-underscore{a} libjson-perl{a} libjsoncpp26{a} libk5crypto3{a} libkeyutils1{a} libkpathsea6{a} libkrb5-3{a} libkrb5support0{a} liblab-gamut1{a} liblcms2-2{a} libldap-2.5-0{a} liblerc4{a} libllvm17t64{a} libllvm19{a} libltdl-dev{a} libltdl7{a} liblzo2-2{a} libmaeparser-dev{a} libmaeparser1{a} libmagic-mgc{a} libmagic1t64{a} libmount-dev{a} libmpfi0{a} libmunge2{a} libnghttp2-14{a} libnl-3-200{a} libnl-3-dev{a} libnl-route-3-200{a} libnl-route-3-dev{a} libnotify4{a} libnsl2{a} libnuma-dev{a} libnuma1{a} libopengl-dev{a} libopengl0{a} libopenjp2-7{a} libopenmpi-dev{a} libopenmpi3t64{a} libpam-systemd{a} libpango-1.0-0{a} libpangocairo-1.0-0{a} libpangoft2-1.0-0{a} libpaper-utils{a} libpaper1{a} libpathplan4{a} libpciaccess0{a} libpcre2-16-0{a} libpcre2-32-0{a} libpcre2-dev{a} libpcre2-posix3{a} libpdfbox-java{a} libperl-dev{a} libpipeline1{a} libpixman-1-0{a} libpixman-1-dev{a} libpkgconf3{a} libpmix-dev{a} libpmix2t64{a} libpng-dev{a} libpng16-16t64{a} libpotrace0{a} libproc2-0{a} libpsl5t64{a} libpsm-infinipath1{a} libpsm2-2{a} libptexenc1{a} libpython3-dev{a} libpython3-stdlib{a} libpython3.12-dev{a} libpython3.12-minimal{a} libpython3.12-stdlib{a} libpython3.12t64{a} libpython3.13-minimal{a} libpython3.13-stdlib{a} libraqm0{a} librav1e0.7{a} librdmacm1t64{a} libreadline8t64{a} librhash1{a} librtmp1{a} libsasl2-2{a} libsasl2-modules-db{a} libselinux1-dev{a} libsensors-config{a} libsensors5{a} libsepol-dev{a} libsharpyuv0{a} libsm-dev{a} libsm6{a} libssh2-1t64{a} libsvtav1enc2{a} libsynctex2{a} libsysprof-capture-4-dev{a} libsystemd-shared{a} libteckit0{a} libtexlua53-5{a} libthai-data{a} libthai0{a} libtiff6{a} libtirpc-common{a} libtirpc3t64{a} libtool{a} libuchardet0{a} libucx0{a} libuv1t64{a} libvulkan1{a} libwayland-client0{a} libwayland-cursor0{a} libwayland-egl1{a} libwayland-server0{a} libwebp7{a} libwxbase3.2-1t64{a} libwxgtk-gl3.2-1t64{a} libwxgtk3.2-1t64{a} libwxgtk3.2-dev{a} libx11-6{a} libx11-data{a} libx11-dev{a} libx11-xcb1{a} libxau-dev{a} libxau6{a} libxaw7{a} libxcb-dri2-0{a} libxcb-dri3-0{a} libxcb-glx0{a} libxcb-present0{a} libxcb-randr0{a} libxcb-render0{a} libxcb-render0-dev{a} libxcb-shm0{a} libxcb-shm0-dev{a} libxcb-sync1{a} libxcb-xfixes0{a} libxcb1{a} libxcb1-dev{a} libxcomposite1{a} libxcursor1{a} libxdamage1{a} libxdmcp-dev{a} libxdmcp6{a} libxext-dev{a} libxext6{a} libxfixes3{a} libxi6{a} libxinerama1{a} libxkbcommon0{a} libxml2{a} libxml2-dev{a} libxmu6{a} libxnvctrl0{a} libxpm4{a} libxrandr2{a} libxrender-dev{a} libxrender1{a} libxshmfence1{a} libxt6t64{a} libxtst6{a} libxxf86vm1{a} libyuv0{a} libz3-4{a} libzzip-0-13t64{a} m4{a} man-db{a} media-types{a} mesa-libgallium{a} mpi-default-bin{a} mpi-default-dev{a} native-architecture{a} netbase{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} openssl{a} pkgconf{a} pkgconf-bin{a} po-debconf{a} poppler-data{a} preview-latex-style{a} procps{a} python-babel-localedata{a} python3{a} python3-alabaster{a} python3-all{a} python3-autocommand{a} python3-babel{a} python3-certifi{a} python3-chardet{a} python3-charset-normalizer{a} python3-defusedxml{a} python3-dev{a} python3-docutils{a} python3-idna{a} python3-imagesize{a} python3-inflect{a} python3-jaraco.context{a} python3-jaraco.functools{a} python3-jaraco.text{a} python3-jinja2{a} python3-markupsafe{a} python3-minimal{a} python3-more-itertools{a} python3-packaging{a} python3-pkg-resources{a} python3-pygments{a} python3-requests{a} python3-roman{a} python3-setuptools{a} python3-snowballstemmer{a} python3-sphinx{a} python3-typeguard{a} python3-typing-extensions{a} python3-urllib3{a} python3-zipp{a} python3.12{a} python3.12-dev{a} python3.12-minimal{a} python3.13{a} python3.13-minimal{a} rapidjson-dev{a} readline-common{a} sensible-utils{a} sgml-base{a} shared-mime-info{a} sphinx-common{a} swig{a} systemd{a} systemd-sysv{a} t1utils{a} tex-common{a} texlive-base{a} texlive-binaries{a} texlive-latex-base{a} texlive-latex-extra{a} texlive-latex-recommended{a} texlive-pictures{a} tzdata{a} ucf{a} uuid-dev{a} wx-common{a} wx3.2-headers{a} x11-common{a} x11proto-core-dev{a} x11proto-dev{a} xdg-utils{a} xfonts-encodings{a} xfonts-utils{a} xkb-data{a} xml-core{a} xorg-sgml-doctools{a} xtrans-dev{a} zlib1g-dev{a} The following packages are RECOMMENDED but will NOT be installed: at-spi2-core bzip2-doc chrony curl default-jre dvisvgm fonts-droid-fallback fonts-liberation javascript-common krb5-locales libarchive-cpio-perl libcoarrays-openmpi-dev libfile-mimeinfo-perl libgdk-pixbuf2.0-bin libgtk-3-bin libgts-bin libheif-plugin-aomenc libheif-plugin-x265 libjson-xs-perl libkmod2 libldap-common libmail-sendmail-perl libnet-dbus-perl libnss-systemd libpng-tools librsvg2-common libsasl2-modules libspreadsheet-parseexcel-perl libx11-protocol-perl linux-sysctl-defaults lmodern lynx mesa-vulkan-drivers ntpsec openntpd psmisc publicsuffix python3-pil ruby systemd-cryptsetup systemd-timesyncd texlive-fonts-recommended texlive-plain-generic tk wget x11-utils x11-xserver-utils xauth xdg-user-dirs zip 0 packages upgraded, 534 newly installed, 0 to remove and 0 not upgraded. Need to get 434 MB of archives. After unpacking 1992 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian unstable/main amd64 libapparmor1 amd64 3.1.7-1+b3 [42.1 kB] Get: 2 http://deb.debian.org/debian unstable/main amd64 libsystemd-shared amd64 257~rc2-3 [2133 kB] Get: 3 http://deb.debian.org/debian unstable/main amd64 systemd amd64 257~rc2-3 [3603 kB] Get: 4 http://deb.debian.org/debian unstable/main amd64 systemd-sysv amd64 257~rc2-3 [59.3 kB] Get: 5 http://deb.debian.org/debian unstable/main amd64 libdbus-1-3 amd64 1.14.10-6 [203 kB] Get: 6 http://deb.debian.org/debian unstable/main amd64 dbus-bin amd64 1.14.10-6 [106 kB] Get: 7 http://deb.debian.org/debian unstable/main amd64 dbus-session-bus-common all 1.14.10-6 [79.2 kB] Get: 8 http://deb.debian.org/debian unstable/main amd64 libexpat1 amd64 2.6.4-1 [106 kB] Get: 9 http://deb.debian.org/debian unstable/main amd64 dbus-daemon amd64 1.14.10-6 [185 kB] Get: 10 http://deb.debian.org/debian unstable/main amd64 dbus-system-bus-common all 1.14.10-6 [80.2 kB] Get: 11 http://deb.debian.org/debian unstable/main amd64 dbus amd64 1.14.10-6 [98.5 kB] Get: 12 http://deb.debian.org/debian unstable/main amd64 poppler-data all 0.4.12-1 [1601 kB] Get: 13 http://deb.debian.org/debian unstable/main amd64 libpython3.12-minimal amd64 3.12.7-3 [815 kB] Get: 14 http://deb.debian.org/debian unstable/main amd64 python3.12-minimal amd64 3.12.7-3 [2162 kB] Get: 15 http://deb.debian.org/debian unstable/main amd64 python3-minimal amd64 3.12.7-1 [26.8 kB] Get: 16 http://deb.debian.org/debian unstable/main amd64 media-types all 10.1.0 [26.9 kB] Get: 17 http://deb.debian.org/debian unstable/main amd64 netbase all 6.4 [12.8 kB] Get: 18 http://deb.debian.org/debian unstable/main amd64 tzdata all 2024b-3 [255 kB] Get: 19 http://deb.debian.org/debian unstable/main amd64 libkrb5support0 amd64 1.21.3-3 [32.5 kB] Get: 20 http://deb.debian.org/debian unstable/main amd64 libcom-err2 amd64 1.47.1-1+b1 [23.2 kB] Get: 21 http://deb.debian.org/debian unstable/main amd64 libk5crypto3 amd64 1.21.3-3 [79.9 kB] Get: 22 http://deb.debian.org/debian unstable/main amd64 libkeyutils1 amd64 1.6.3-4 [9092 B] Get: 23 http://deb.debian.org/debian unstable/main amd64 libkrb5-3 amd64 1.21.3-3 [324 kB] Get: 24 http://deb.debian.org/debian unstable/main amd64 libgssapi-krb5-2 amd64 1.21.3-3 [136 kB] Get: 25 http://deb.debian.org/debian unstable/main amd64 libtirpc-common all 1.3.4+ds-1.3 [10.9 kB] Get: 26 http://deb.debian.org/debian unstable/main amd64 libtirpc3t64 amd64 1.3.4+ds-1.3+b1 [83.1 kB] Get: 27 http://deb.debian.org/debian unstable/main amd64 libnsl2 amd64 1.3.0-3+b3 [40.6 kB] Get: 28 http://deb.debian.org/debian unstable/main amd64 readline-common all 8.2-5 [69.3 kB] Get: 29 http://deb.debian.org/debian unstable/main amd64 libreadline8t64 amd64 8.2-5 [169 kB] Get: 30 http://deb.debian.org/debian unstable/main amd64 libpython3.12-stdlib amd64 3.12.7-3 [1966 kB] Get: 31 http://deb.debian.org/debian unstable/main amd64 python3.12 amd64 3.12.7-3 [671 kB] Get: 32 http://deb.debian.org/debian unstable/main amd64 libpython3-stdlib amd64 3.12.7-1 [9712 B] Get: 33 http://deb.debian.org/debian unstable/main amd64 python3 amd64 3.12.7-1 [27.8 kB] Get: 34 http://deb.debian.org/debian unstable/main amd64 libpython3.13-minimal amd64 3.13.0-2 [856 kB] Get: 35 http://deb.debian.org/debian unstable/main amd64 python3.13-minimal amd64 3.13.0-2 [2038 kB] Get: 36 http://deb.debian.org/debian unstable/main amd64 sgml-base all 1.31 [15.4 kB] Get: 37 http://deb.debian.org/debian unstable/main amd64 libproc2-0 amd64 2:4.0.4-6 [64.8 kB] Get: 38 http://deb.debian.org/debian unstable/main amd64 procps amd64 2:4.0.4-6 [879 kB] Get: 39 http://deb.debian.org/debian unstable/main amd64 sensible-utils all 0.0.24 [24.8 kB] Get: 40 http://deb.debian.org/debian unstable/main amd64 openssl amd64 3.3.2-2 [1382 kB] Get: 41 http://deb.debian.org/debian unstable/main amd64 ca-certificates all 20240203 [158 kB] Get: 42 http://deb.debian.org/debian unstable/main amd64 libmagic-mgc amd64 1:5.45-3+b1 [314 kB] Get: 43 http://deb.debian.org/debian unstable/main amd64 libmagic1t64 amd64 1:5.45-3+b1 [108 kB] Get: 44 http://deb.debian.org/debian unstable/main amd64 file amd64 1:5.45-3+b1 [43.3 kB] Get: 45 http://deb.debian.org/debian unstable/main amd64 gettext-base amd64 0.22.5-2 [200 kB] Get: 46 http://deb.debian.org/debian unstable/main amd64 libuchardet0 amd64 0.0.8-1+b2 [68.9 kB] Get: 47 http://deb.debian.org/debian unstable/main amd64 groff-base amd64 1.23.0-5 [1181 kB] Get: 48 http://deb.debian.org/debian unstable/main amd64 libpam-systemd amd64 257~rc2-3 [291 kB] Get: 49 http://deb.debian.org/debian unstable/main amd64 bsdextrautils amd64 2.40.2-11 [91.5 kB] Get: 50 http://deb.debian.org/debian unstable/main amd64 libpipeline1 amd64 1.5.8-1 [42.0 kB] Get: 51 http://deb.debian.org/debian unstable/main amd64 man-db amd64 2.13.0-1 [1420 kB] Get: 52 http://deb.debian.org/debian unstable/main amd64 libedit2 amd64 3.1-20240808-1 [93.9 kB] Get: 53 http://deb.debian.org/debian unstable/main amd64 libcbor0.10 amd64 0.10.2-2 [28.3 kB] Get: 54 http://deb.debian.org/debian unstable/main amd64 libfido2-1 amd64 1.15.0-1+b1 [78.7 kB] Get: 55 http://deb.debian.org/debian unstable/main amd64 openssh-client amd64 1:9.9p1-3 [991 kB] Get: 56 http://deb.debian.org/debian unstable/main amd64 ucf all 3.0043+nmu1 [55.2 kB] Get: 57 http://deb.debian.org/debian unstable/main amd64 libgdk-pixbuf2.0-common all 2.42.12+dfsg-1 [311 kB] Get: 58 http://deb.debian.org/debian unstable/main amd64 libglib2.0-0t64 amd64 2.82.2-3 [1501 kB] Get: 59 http://deb.debian.org/debian unstable/main amd64 libicu72 amd64 72.1-5+b1 [9423 kB] Get: 60 http://deb.debian.org/debian unstable/main amd64 libxml2 amd64 2.12.7+dfsg+really2.9.14-0.2+b1 [699 kB] Get: 61 http://deb.debian.org/debian unstable/main amd64 shared-mime-info amd64 2.4-5+b1 [759 kB] Get: 62 http://deb.debian.org/debian unstable/main amd64 libjpeg62-turbo amd64 1:2.1.5-3+b1 [168 kB] Get: 63 http://deb.debian.org/debian unstable/main amd64 libpng16-16t64 amd64 1.6.44-2 [280 kB] Get: 64 http://deb.debian.org/debian unstable/main amd64 libdeflate0 amd64 1.22-1 [47.3 kB] Get: 65 http://deb.debian.org/debian unstable/main amd64 libjbig0 amd64 2.1-6.1+b2 [32.1 kB] Get: 66 http://deb.debian.org/debian unstable/main amd64 liblerc4 amd64 4.0.0+ds-5 [183 kB] Get: 67 http://deb.debian.org/debian unstable/main amd64 libsharpyuv0 amd64 1.4.0-0.1+b1 [113 kB] Get: 68 http://deb.debian.org/debian unstable/main amd64 libwebp7 amd64 1.4.0-0.1+b1 [313 kB] Get: 69 http://deb.debian.org/debian unstable/main amd64 libtiff6 amd64 4.5.1+git230720-5 [324 kB] Get: 70 http://deb.debian.org/debian unstable/main amd64 libgdk-pixbuf-2.0-0 amd64 2.42.12+dfsg-1+b1 [141 kB] Get: 71 http://deb.debian.org/debian unstable/main amd64 gtk-update-icon-cache amd64 4.16.5+ds-2 [50.3 kB] Get: 72 http://deb.debian.org/debian unstable/main amd64 hicolor-icon-theme all 0.18-1 [12.0 kB] Get: 73 http://deb.debian.org/debian unstable/main amd64 adwaita-icon-theme all 47.0-2 [463 kB] Get: 74 http://deb.debian.org/debian unstable/main amd64 at-spi2-common all 2.54.0-1 [170 kB] Get: 75 http://deb.debian.org/debian unstable/main amd64 m4 amd64 1.4.19-4 [287 kB] Get: 76 http://deb.debian.org/debian unstable/main amd64 autoconf all 2.72-3 [493 kB] Get: 77 http://deb.debian.org/debian unstable/main amd64 autotools-dev all 20220109.1 [51.6 kB] Get: 78 http://deb.debian.org/debian unstable/main amd64 automake all 1:1.16.5-1.3 [823 kB] Get: 79 http://deb.debian.org/debian unstable/main amd64 autopoint all 0.22.5-2 [723 kB] Get: 80 http://deb.debian.org/debian unstable/main amd64 cmake-data all 3.31.1-1 [2267 kB] Get: 81 http://deb.debian.org/debian unstable/main amd64 libarchive13t64 amd64 3.7.4-1.1 [349 kB] Get: 82 http://deb.debian.org/debian unstable/main amd64 libbrotli1 amd64 1.1.0-2+b6 [302 kB] Get: 83 http://deb.debian.org/debian unstable/main amd64 libsasl2-modules-db amd64 2.1.28+dfsg1-8 [19.6 kB] Get: 84 http://deb.debian.org/debian unstable/main amd64 libsasl2-2 amd64 2.1.28+dfsg1-8 [57.3 kB] Get: 85 http://deb.debian.org/debian unstable/main amd64 libldap-2.5-0 amd64 2.5.18+dfsg-3+b1 [188 kB] Get: 86 http://deb.debian.org/debian unstable/main amd64 libnghttp2-14 amd64 1.64.0-1 [75.5 kB] Get: 87 http://deb.debian.org/debian unstable/main amd64 libpsl5t64 amd64 0.21.2-1.1+b1 [57.2 kB] Get: 88 http://deb.debian.org/debian unstable/main amd64 librtmp1 amd64 2.4+20151223.gitfa8646d.1-2+b5 [58.8 kB] Get: 89 http://deb.debian.org/debian unstable/main amd64 libssh2-1t64 amd64 1.11.1-1 [245 kB] Get: 90 http://deb.debian.org/debian unstable/main amd64 libcurl4t64 amd64 8.11.0-1 [351 kB] Get: 91 http://deb.debian.org/debian unstable/main amd64 libjsoncpp26 amd64 1.9.6-3 [81.7 kB] Get: 92 http://deb.debian.org/debian unstable/main amd64 librhash1 amd64 1.4.5-1 [132 kB] Get: 93 http://deb.debian.org/debian unstable/main amd64 libuv1t64 amd64 1.48.0-7 [148 kB] Get: 94 http://deb.debian.org/debian unstable/main amd64 cmake amd64 3.31.1-1 [11.9 MB] Get: 95 http://deb.debian.org/debian unstable/main amd64 dbus-user-session amd64 1.14.10-6 [79.0 kB] Get: 96 http://deb.debian.org/debian unstable/main amd64 libdconf1 amd64 0.40.0-4+b3 [41.9 kB] Get: 97 http://deb.debian.org/debian unstable/main amd64 dconf-service amd64 0.40.0-4+b3 [32.6 kB] Get: 98 http://deb.debian.org/debian unstable/main amd64 dconf-gsettings-backend amd64 0.40.0-4+b3 [28.8 kB] Get: 99 http://deb.debian.org/debian unstable/main amd64 libdebhelper-perl all 13.20 [89.7 kB] Get: 100 http://deb.debian.org/debian unstable/main amd64 libtool all 2.4.7-8 [517 kB] Get: 101 http://deb.debian.org/debian unstable/main amd64 dh-autoreconf all 20 [17.1 kB] Get: 102 http://deb.debian.org/debian unstable/main amd64 libarchive-zip-perl all 1.68-1 [104 kB] Get: 103 http://deb.debian.org/debian unstable/main amd64 libfile-stripnondeterminism-perl all 1.14.0-1 [19.5 kB] Get: 104 http://deb.debian.org/debian unstable/main amd64 dh-strip-nondeterminism all 1.14.0-1 [8448 B] Get: 105 http://deb.debian.org/debian unstable/main amd64 libelf1t64 amd64 0.192-4 [189 kB] Get: 106 http://deb.debian.org/debian unstable/main amd64 dwz amd64 0.15-1+b1 [110 kB] Get: 107 http://deb.debian.org/debian unstable/main amd64 gettext amd64 0.22.5-2 [1601 kB] Get: 108 http://deb.debian.org/debian unstable/main amd64 intltool-debian all 0.35.0+20060710.6 [22.9 kB] Get: 109 http://deb.debian.org/debian unstable/main amd64 po-debconf all 1.0.21+nmu1 [248 kB] Get: 110 http://deb.debian.org/debian unstable/main amd64 debhelper all 13.20 [915 kB] Get: 111 http://deb.debian.org/debian unstable/main amd64 python3-autocommand all 2.2.2-3 [13.6 kB] Get: 112 http://deb.debian.org/debian unstable/main amd64 python3-more-itertools all 10.5.0-1 [63.8 kB] Get: 113 http://deb.debian.org/debian unstable/main amd64 python3-typing-extensions all 4.12.2-2 [73.0 kB] Get: 114 http://deb.debian.org/debian unstable/main amd64 python3-typeguard all 4.4.1-1 [37.0 kB] Get: 115 http://deb.debian.org/debian unstable/main amd64 python3-inflect all 7.3.1-2 [32.4 kB] Get: 116 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.context all 6.0.0-1 [7984 B] Get: 117 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.functools all 4.1.0-1 [12.0 kB] Get: 118 http://deb.debian.org/debian unstable/main amd64 python3-pkg-resources all 75.2.0-1 [213 kB] Get: 119 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.text all 4.0.0-1 [11.4 kB] Get: 120 http://deb.debian.org/debian unstable/main amd64 python3-zipp all 3.21.0-1 [10.6 kB] Get: 121 http://deb.debian.org/debian unstable/main amd64 python3-setuptools all 75.2.0-1 [731 kB] Get: 122 http://deb.debian.org/debian unstable/main amd64 dh-python all 6.20241024 [109 kB] Get: 123 http://deb.debian.org/debian unstable/main amd64 xml-core all 0.19 [20.1 kB] Get: 124 http://deb.debian.org/debian unstable/main amd64 docutils-common all 0.21.2+dfsg-2 [128 kB] Get: 125 http://deb.debian.org/debian unstable/main amd64 libz3-4 amd64 4.13.3-1 [8560 kB] Get: 126 http://deb.debian.org/debian unstable/main amd64 libllvm19 amd64 1:19.1.3-2 [26.0 MB] Get: 127 http://deb.debian.org/debian unstable/main amd64 libclang-cpp19 amd64 1:19.1.3-2 [13.2 MB] Get: 128 http://deb.debian.org/debian unstable/main amd64 libclang1-19 amd64 1:19.1.3-2 [7622 kB] Get: 129 http://deb.debian.org/debian unstable/main amd64 libfmt10 amd64 10.1.1+ds1-4 [127 kB] Get: 130 http://deb.debian.org/debian unstable/main amd64 doxygen amd64 1.9.8+ds-2+b3 [5011 kB] Get: 131 http://deb.debian.org/debian unstable/main amd64 libfreetype6 amd64 2.13.3+dfsg-1 [452 kB] Get: 132 http://deb.debian.org/debian unstable/main amd64 libfontenc1 amd64 1:1.1.8-1+b1 [23.3 kB] Get: 133 http://deb.debian.org/debian unstable/main amd64 x11-common all 1:7.7+23.1 [216 kB] Get: 134 http://deb.debian.org/debian unstable/main amd64 xfonts-encodings all 1:1.0.4-2.2 [577 kB] Get: 135 http://deb.debian.org/debian unstable/main amd64 xfonts-utils amd64 1:7.7+7 [93.3 kB] Get: 136 http://deb.debian.org/debian unstable/main amd64 fonts-urw-base35 all 20200910-8 [10.8 MB] Get: 137 http://deb.debian.org/debian unstable/main amd64 fontconfig-config amd64 2.15.0-1.1+b1 [318 kB] Get: 138 http://deb.debian.org/debian unstable/main amd64 libfontconfig1 amd64 2.15.0-1.1+b1 [391 kB] Get: 139 http://deb.debian.org/debian unstable/main amd64 fontconfig amd64 2.15.0-1.1+b1 [463 kB] Get: 140 http://deb.debian.org/debian unstable/main amd64 fonts-lmodern all 2.005-1 [4540 kB] Get: 141 http://deb.debian.org/debian unstable/main amd64 libgfortran5 amd64 14.2.0-8 [836 kB] Get: 142 http://deb.debian.org/debian unstable/main amd64 libgfortran-14-dev amd64 14.2.0-8 [878 kB] Get: 143 http://deb.debian.org/debian unstable/main amd64 gfortran-14-x86-64-linux-gnu amd64 14.2.0-8 [11.7 MB] Get: 144 http://deb.debian.org/debian unstable/main amd64 gfortran-14 amd64 14.2.0-8 [12.2 kB] Get: 145 http://deb.debian.org/debian unstable/main amd64 libgs-common all 10.04.0~dfsg-1 [148 kB] Get: 146 http://deb.debian.org/debian unstable/main amd64 libgs10-common all 10.04.0~dfsg-1 [474 kB] Get: 147 http://deb.debian.org/debian unstable/main amd64 libavahi-common-data amd64 0.8-13+b3 [112 kB] Get: 148 http://deb.debian.org/debian unstable/main amd64 libavahi-common3 amd64 0.8-13+b3 [43.2 kB] Get: 149 http://deb.debian.org/debian unstable/main amd64 libavahi-client3 amd64 0.8-13+b3 [47.5 kB] Get: 150 http://deb.debian.org/debian unstable/main amd64 libcups2t64 amd64 2.4.10-2 [251 kB] Get: 151 http://deb.debian.org/debian unstable/main amd64 libidn12 amd64 1.42-2+b1 [81.4 kB] Get: 152 http://deb.debian.org/debian unstable/main amd64 libijs-0.35 amd64 0.35-15.1+b2 [15.2 kB] Get: 153 http://deb.debian.org/debian unstable/main amd64 libjbig2dec0 amd64 0.20-1+b3 [65.1 kB] Get: 154 http://deb.debian.org/debian unstable/main amd64 liblcms2-2 amd64 2.16-2 [160 kB] Get: 155 http://deb.debian.org/debian unstable/main amd64 libopenjp2-7 amd64 2.5.0-2+b4 [199 kB] Get: 156 http://deb.debian.org/debian unstable/main amd64 libpaper1 amd64 1.1.29+b2 [12.8 kB] Get: 157 http://deb.debian.org/debian unstable/main amd64 libxau6 amd64 1:1.0.11-1 [20.4 kB] Get: 158 http://deb.debian.org/debian unstable/main amd64 libxdmcp6 amd64 1:1.1.5-1 [27.8 kB] Get: 159 http://deb.debian.org/debian unstable/main amd64 libxcb1 amd64 1.17.0-2+b1 [144 kB] Get: 160 http://deb.debian.org/debian unstable/main amd64 libx11-data all 2:1.8.10-2 [337 kB] Get: 161 http://deb.debian.org/debian unstable/main amd64 libx11-6 amd64 2:1.8.10-2 [813 kB] Get: 162 http://deb.debian.org/debian unstable/main amd64 libice6 amd64 2:1.1.1-1 [65.4 kB] Get: 163 http://deb.debian.org/debian unstable/main amd64 libsm6 amd64 2:1.2.4-1 [35.2 kB] Get: 164 http://deb.debian.org/debian unstable/main amd64 libxt6t64 amd64 1:1.2.1-1.2+b1 [188 kB] Get: 165 http://deb.debian.org/debian unstable/main amd64 libgs10 amd64 10.04.0~dfsg-1 [2563 kB] Get: 166 http://deb.debian.org/debian unstable/main amd64 ghostscript amd64 10.04.0~dfsg-1 [50.3 kB] Get: 167 http://deb.debian.org/debian unstable/main amd64 native-architecture all 0.2.3 [2108 B] Get: 168 http://deb.debian.org/debian unstable/main amd64 libgirepository-2.0-0 amd64 2.82.2-3 [139 kB] Get: 169 http://deb.debian.org/debian unstable/main amd64 girepository-tools amd64 2.82.2-3 [145 kB] Get: 170 http://deb.debian.org/debian unstable/main amd64 libann0 amd64 1.1.2+doc-9+b1 [25.1 kB] Get: 171 http://deb.debian.org/debian unstable/main amd64 libcdt5 amd64 2.42.4-2+b1 [40.5 kB] Get: 172 http://deb.debian.org/debian unstable/main amd64 libcgraph6 amd64 2.42.4-2+b1 [64.2 kB] Get: 173 http://deb.debian.org/debian unstable/main amd64 libaom3 amd64 3.11.0-1 [1879 kB] Get: 174 http://deb.debian.org/debian unstable/main amd64 libdav1d7 amd64 1.5.0-1+b1 [550 kB] Get: 175 http://deb.debian.org/debian unstable/main amd64 libabsl20230802 amd64 20230802.1-4 [464 kB] Get: 176 http://deb.debian.org/debian unstable/main amd64 libgav1-1 amd64 0.19.0-2+b2 [350 kB] Get: 177 http://deb.debian.org/debian unstable/main amd64 librav1e0.7 amd64 0.7.1-7+b2 [936 kB] Get: 178 http://deb.debian.org/debian unstable/main amd64 libsvtav1enc2 amd64 2.2.1+dfsg-2 [2173 kB] Get: 179 http://deb.debian.org/debian unstable/main amd64 libyuv0 amd64 0.0.1897.20241115-1 [172 kB] Get: 180 http://deb.debian.org/debian unstable/main amd64 libavif16 amd64 1.1.1-1 [117 kB] Get: 181 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-dav1d amd64 1.19.3-1 [11.2 kB] Get: 182 http://deb.debian.org/debian unstable/main amd64 libde265-0 amd64 1.0.15-1+b2 [189 kB] Get: 183 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-libde265 amd64 1.19.3-1 [15.0 kB] Get: 184 http://deb.debian.org/debian unstable/main amd64 libheif1 amd64 1.19.3-1 [489 kB] Get: 185 http://deb.debian.org/debian unstable/main amd64 libimagequant0 amd64 2.18.0-1+b2 [35.2 kB] Get: 186 http://deb.debian.org/debian unstable/main amd64 libfribidi0 amd64 1.0.15-1 [71.8 kB] Get: 187 http://deb.debian.org/debian unstable/main amd64 libgraphite2-3 amd64 1.3.14-2+b1 [75.4 kB] Get: 188 http://deb.debian.org/debian unstable/main amd64 libharfbuzz0b amd64 10.0.1-1 [477 kB] Get: 189 http://deb.debian.org/debian unstable/main amd64 libraqm0 amd64 0.10.1-1+b2 [14.1 kB] Get: 190 http://deb.debian.org/debian unstable/main amd64 libxpm4 amd64 1:3.5.17-1+b2 [56.3 kB] Get: 191 http://deb.debian.org/debian unstable/main amd64 libgd3 amd64 2.3.3-12+b1 [126 kB] Get: 192 http://deb.debian.org/debian unstable/main amd64 libgts-0.7-5t64 amd64 0.7.6+darcs121130-5.2+b1 [160 kB] Get: 193 http://deb.debian.org/debian unstable/main amd64 libpixman-1-0 amd64 0.44.0-3 [248 kB] Get: 194 http://deb.debian.org/debian unstable/main amd64 libxcb-render0 amd64 1.17.0-2+b1 [115 kB] Get: 195 http://deb.debian.org/debian unstable/main amd64 libxcb-shm0 amd64 1.17.0-2+b1 [105 kB] Get: 196 http://deb.debian.org/debian unstable/main amd64 libxext6 amd64 2:1.3.4-1+b2 [50.5 kB] Get: 197 http://deb.debian.org/debian unstable/main amd64 libxrender1 amd64 1:0.9.10-1.1+b2 [27.8 kB] Get: 198 http://deb.debian.org/debian unstable/main amd64 libcairo2 amd64 1.18.2-2 [535 kB] Get: 199 http://deb.debian.org/debian unstable/main amd64 libltdl7 amd64 2.4.7-8 [393 kB] Get: 200 http://deb.debian.org/debian unstable/main amd64 libthai-data all 0.1.29-2 [168 kB] Get: 201 http://deb.debian.org/debian unstable/main amd64 libdatrie1 amd64 0.2.13-3+b1 [38.1 kB] Get: 202 http://deb.debian.org/debian unstable/main amd64 libthai0 amd64 0.1.29-2+b1 [49.4 kB] Get: 203 http://deb.debian.org/debian unstable/main amd64 libpango-1.0-0 amd64 1.54.0+ds-3 [223 kB] Get: 204 http://deb.debian.org/debian unstable/main amd64 libpangoft2-1.0-0 amd64 1.54.0+ds-3 [54.2 kB] Get: 205 http://deb.debian.org/debian unstable/main amd64 libpangocairo-1.0-0 amd64 1.54.0+ds-3 [35.2 kB] Get: 206 http://deb.debian.org/debian unstable/main amd64 libpathplan4 amd64 2.42.4-2+b1 [42.8 kB] Get: 207 http://deb.debian.org/debian unstable/main amd64 libgvc6 amd64 2.42.4-2+b1 [685 kB] Get: 208 http://deb.debian.org/debian unstable/main amd64 libgvpr2 amd64 2.42.4-2+b1 [193 kB] Get: 209 http://deb.debian.org/debian unstable/main amd64 liblab-gamut1 amd64 2.42.4-2+b1 [198 kB] Get: 210 http://deb.debian.org/debian unstable/main amd64 libxmu6 amd64 2:1.1.3-3+b3 [58.8 kB] Get: 211 http://deb.debian.org/debian unstable/main amd64 libxaw7 amd64 2:1.0.16-1 [212 kB] Get: 212 http://deb.debian.org/debian unstable/main amd64 graphviz amd64 2.42.4-2+b1 [616 kB] Get: 213 http://deb.debian.org/debian unstable/main amd64 libnl-3-200 amd64 3.7.0-0.3+b1 [59.4 kB] Get: 214 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-200 amd64 3.7.0-0.3+b1 [182 kB] Get: 215 http://deb.debian.org/debian unstable/main amd64 libibverbs1 amd64 52.0-2+b1 [62.2 kB] Get: 216 http://deb.debian.org/debian unstable/main amd64 ibverbs-providers amd64 52.0-2+b1 [343 kB] Get: 217 http://deb.debian.org/debian unstable/main amd64 icu-devtools amd64 72.1-5+b1 [210 kB] Get: 218 http://deb.debian.org/debian unstable/main amd64 libllvm17t64 amd64 1:17.0.6-18 [23.6 MB] Get: 219 http://deb.debian.org/debian unstable/main amd64 libamd-comgr2 amd64 6.0+git20231212.4510c28+dfsg-3+b2 [13.0 MB] Get: 220 http://deb.debian.org/debian unstable/main amd64 libdrm-common all 2.4.123-1 [8084 B] Get: 221 http://deb.debian.org/debian unstable/main amd64 libdrm2 amd64 2.4.123-1 [38.7 kB] Get: 222 http://deb.debian.org/debian unstable/main amd64 libdrm-amdgpu1 amd64 2.4.123-1 [22.3 kB] Get: 223 http://deb.debian.org/debian unstable/main amd64 libnuma1 amd64 2.0.18-1+b1 [22.3 kB] Get: 224 http://deb.debian.org/debian unstable/main amd64 libhsakmt1 amd64 6.1.2+ds-1 [59.8 kB] Get: 225 http://deb.debian.org/debian unstable/main amd64 libhsa-runtime64-1 amd64 6.1.2-2 [535 kB] Get: 226 http://deb.debian.org/debian unstable/main amd64 libamdhip64-5 amd64 5.7.1-5 [8877 kB] Get: 227 http://deb.debian.org/debian unstable/main amd64 libapache-pom-java all 33-2 [5852 B] Get: 228 http://deb.debian.org/debian unstable/main amd64 libatk1.0-0t64 amd64 2.54.0-1 [51.2 kB] Get: 229 http://deb.debian.org/debian unstable/main amd64 libxi6 amd64 2:1.8.2-1 [78.9 kB] Get: 230 http://deb.debian.org/debian unstable/main amd64 libatspi2.0-0t64 amd64 2.54.0-1 [76.4 kB] Get: 231 http://deb.debian.org/debian unstable/main amd64 libatk-bridge2.0-0t64 amd64 2.54.0-1 [67.6 kB] Get: 232 http://deb.debian.org/debian unstable/main amd64 uuid-dev amd64 2.40.2-11 [47.2 kB] Get: 233 http://deb.debian.org/debian unstable/main amd64 libblkid-dev amd64 2.40.2-11 [204 kB] Get: 234 http://deb.debian.org/debian unstable/main amd64 libboost1.83-dev amd64 1.83.0-3.2+b1 [10.6 MB] Get: 235 http://deb.debian.org/debian unstable/main amd64 libboost-atomic1.83.0 amd64 1.83.0-3.2+b1 [234 kB] Get: 236 http://deb.debian.org/debian unstable/main amd64 libboost-atomic1.83-dev amd64 1.83.0-3.2+b1 [235 kB] Get: 237 http://deb.debian.org/debian unstable/main amd64 libboost-atomic-dev amd64 1.83.0.2+b2 [3904 B] Get: 238 http://deb.debian.org/debian unstable/main amd64 libboost-chrono1.83.0t64 amd64 1.83.0-3.2+b1 [240 kB] Get: 239 http://deb.debian.org/debian unstable/main amd64 libboost-chrono1.83-dev amd64 1.83.0-3.2+b1 [246 kB] Get: 240 http://deb.debian.org/debian unstable/main amd64 libboost-chrono-dev amd64 1.83.0.2+b2 [4224 B] Get: 241 http://deb.debian.org/debian unstable/main amd64 libboost-container1.83.0 amd64 1.83.0-3.2+b1 [259 kB] Get: 242 http://deb.debian.org/debian unstable/main amd64 libboost-container1.83-dev amd64 1.83.0-3.2+b1 [264 kB] Get: 243 http://deb.debian.org/debian unstable/main amd64 libboost-container-dev amd64 1.83.0.2+b2 [4072 B] Get: 244 http://deb.debian.org/debian unstable/main amd64 libboost-date-time1.83.0 amd64 1.83.0-3.2+b1 [230 kB] Get: 245 http://deb.debian.org/debian unstable/main amd64 libboost-serialization1.83.0 amd64 1.83.0-3.2+b1 [334 kB] Get: 246 http://deb.debian.org/debian unstable/main amd64 libboost-serialization1.83-dev amd64 1.83.0-3.2+b1 [373 kB] Get: 247 http://deb.debian.org/debian unstable/main amd64 libboost-date-time1.83-dev amd64 1.83.0-3.2+b1 [239 kB] Get: 248 http://deb.debian.org/debian unstable/main amd64 libboost-system1.83.0 amd64 1.83.0-3.2+b1 [230 kB] Get: 249 http://deb.debian.org/debian unstable/main amd64 libboost-system1.83-dev amd64 1.83.0-3.2+b1 [232 kB] Get: 250 http://deb.debian.org/debian unstable/main amd64 libboost-thread1.83.0 amd64 1.83.0-3.2+b1 [269 kB] Get: 251 http://deb.debian.org/debian unstable/main amd64 libboost-thread1.83-dev amd64 1.83.0-3.2+b1 [277 kB] Get: 252 http://deb.debian.org/debian unstable/main amd64 libboost-context1.83.0 amd64 1.83.0-3.2+b1 [231 kB] Get: 253 http://deb.debian.org/debian unstable/main amd64 libboost-context1.83-dev amd64 1.83.0-3.2+b1 [233 kB] Get: 254 http://deb.debian.org/debian unstable/main amd64 libboost-context-dev amd64 1.83.0.2+b2 [3804 B] Get: 255 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine1.83.0 amd64 1.83.0-3.2+b1 [234 kB] Get: 256 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine1.83-dev amd64 1.83.0-3.2+b1 [236 kB] Get: 257 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine-dev amd64 1.83.0.2+b2 [3868 B] Get: 258 http://deb.debian.org/debian unstable/main amd64 libboost-date-time-dev amd64 1.83.0.2+b2 [3596 B] Get: 259 http://deb.debian.org/debian unstable/main amd64 libboost-dev amd64 1.83.0.2+b2 [3836 B] Get: 260 http://deb.debian.org/debian unstable/main amd64 libboost-exception1.83-dev amd64 1.83.0-3.2+b1 [230 kB] Get: 261 http://deb.debian.org/debian unstable/main amd64 libboost-exception-dev amd64 1.83.0.2+b2 [3584 B] Get: 262 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem1.83.0 amd64 1.83.0-3.2+b1 [282 kB] Get: 263 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem1.83-dev amd64 1.83.0-3.2+b1 [298 kB] Get: 264 http://deb.debian.org/debian unstable/main amd64 libboost-fiber1.83.0 amd64 1.83.0-3.2+b1 [254 kB] Get: 265 http://deb.debian.org/debian unstable/main amd64 libboost-fiber1.83-dev amd64 1.83.0-3.2+b1 [265 kB] Get: 266 http://deb.debian.org/debian unstable/main amd64 libboost-fiber-dev amd64 1.83.0.2+b2 [4028 B] Get: 267 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem-dev amd64 1.83.0.2+b2 [3628 B] Get: 268 http://deb.debian.org/debian unstable/main amd64 libboost-graph1.83.0 amd64 1.83.0-3.2+b1 [359 kB] Get: 269 http://deb.debian.org/debian unstable/main amd64 libboost-regex1.83.0 amd64 1.83.0-3.2+b1 [330 kB] Get: 270 http://deb.debian.org/debian unstable/main amd64 libicu-dev amd64 72.1-5+b1 [10.4 MB] Get: 271 http://deb.debian.org/debian unstable/main amd64 libboost-regex1.83-dev amd64 1.83.0-3.2+b1 [346 kB] Get: 272 http://deb.debian.org/debian unstable/main amd64 libboost-test1.83.0 amd64 1.83.0-3.2+b1 [471 kB] Get: 273 http://deb.debian.org/debian unstable/main amd64 libboost-test1.83-dev amd64 1.83.0-3.2+b1 [541 kB] Get: 274 http://deb.debian.org/debian unstable/main amd64 libboost-graph1.83-dev amd64 1.83.0-3.2+b1 [383 kB] Get: 275 http://deb.debian.org/debian unstable/main amd64 libboost-graph-dev amd64 1.83.0.2+b2 [3700 B] Get: 276 http://deb.debian.org/debian unstable/main amd64 libevent-core-2.1-7t64 amd64 2.1.12-stable-10+b1 [132 kB] Get: 277 http://deb.debian.org/debian unstable/main amd64 libevent-pthreads-2.1-7t64 amd64 2.1.12-stable-10+b1 [54.3 kB] Get: 278 http://deb.debian.org/debian unstable/main amd64 libpsm-infinipath1 amd64 3.3+20.604758e7-6.3 [170 kB] Get: 279 http://deb.debian.org/debian unstable/main amd64 libpsm2-2 amd64 11.2.185-2.1 [181 kB] Get: 280 http://deb.debian.org/debian unstable/main amd64 librdmacm1t64 amd64 52.0-2+b1 [70.4 kB] Get: 281 http://deb.debian.org/debian unstable/main amd64 libfabric1 amd64 1.17.0-3.1 [631 kB] Get: 282 http://deb.debian.org/debian unstable/main amd64 libhwloc15 amd64 2.11.2-1 [164 kB] Get: 283 http://deb.debian.org/debian unstable/main amd64 libmunge2 amd64 0.5.15-4+b1 [20.0 kB] Get: 284 http://deb.debian.org/debian unstable/main amd64 libpciaccess0 amd64 0.17-3+b2 [51.9 kB] Get: 285 http://deb.debian.org/debian unstable/main amd64 libxnvctrl0 amd64 535.171.04-1+b1 [14.2 kB] Get: 286 http://deb.debian.org/debian unstable/main amd64 ocl-icd-libopencl1 amd64 2.3.2-1+b2 [40.2 kB] Get: 287 http://deb.debian.org/debian unstable/main amd64 libhwloc-plugins amd64 2.11.2-1 [18.1 kB] Get: 288 http://deb.debian.org/debian unstable/main amd64 libpmix2t64 amd64 5.0.4-1 [661 kB] Get: 289 http://deb.debian.org/debian unstable/main amd64 libibumad3 amd64 52.0-2+b1 [28.2 kB] Get: 290 http://deb.debian.org/debian unstable/main amd64 libibmad5 amd64 52.0-2+b1 [43.4 kB] Get: 291 http://deb.debian.org/debian unstable/main amd64 libucx0 amd64 1.17.0+ds-3 [1130 kB] Get: 292 http://deb.debian.org/debian unstable/main amd64 libopenmpi3t64 amd64 5.0.5-6 [2006 kB] Get: 293 http://deb.debian.org/debian unstable/main amd64 libboost-mpi1.83.0 amd64 1.83.0-3.2+b1 [271 kB] Get: 294 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel1.83.0 amd64 1.83.0-3.2+b1 [280 kB] Get: 295 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel1.83-dev amd64 1.83.0-3.2+b1 [284 kB] Get: 296 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel-dev amd64 1.83.0.2+b2 [3728 B] Get: 297 http://deb.debian.org/debian unstable/main amd64 libboost-iostreams1.83-dev amd64 1.83.0-3.2+b1 [261 kB] Get: 298 http://deb.debian.org/debian unstable/main amd64 libboost-iostreams-dev amd64 1.83.0.2+b2 [3580 B] Get: 299 http://deb.debian.org/debian unstable/main amd64 libboost-json1.83.0 amd64 1.83.0-3.2+b1 [357 kB] Get: 300 http://deb.debian.org/debian unstable/main amd64 libboost-json1.83-dev amd64 1.83.0-3.2+b1 [374 kB] Get: 301 http://deb.debian.org/debian unstable/main amd64 libboost-json-dev amd64 1.83.0.2+b2 [3704 B] Get: 302 http://deb.debian.org/debian unstable/main amd64 libboost-locale1.83.0 amd64 1.83.0-3.2+b1 [473 kB] Get: 303 http://deb.debian.org/debian unstable/main amd64 libboost-locale1.83-dev amd64 1.83.0-3.2+b1 [555 kB] Get: 304 http://deb.debian.org/debian unstable/main amd64 libboost-locale-dev amd64 1.83.0.2+b2 [3924 B] Get: 305 http://deb.debian.org/debian unstable/main amd64 libboost-log1.83.0 amd64 1.83.0-3.2+b1 [709 kB] Get: 306 http://deb.debian.org/debian unstable/main amd64 libboost-log1.83-dev amd64 1.83.0-3.2+b1 [879 kB] Get: 307 http://deb.debian.org/debian unstable/main amd64 libboost-log-dev amd64 1.83.0.2+b2 [3796 B] Get: 308 http://deb.debian.org/debian unstable/main amd64 libboost-math1.83.0 amd64 1.83.0-3.2+b1 [524 kB] Get: 309 http://deb.debian.org/debian unstable/main amd64 libboost-math1.83-dev amd64 1.83.0-3.2+b1 [571 kB] Get: 310 http://deb.debian.org/debian unstable/main amd64 libboost-math-dev amd64 1.83.0.2+b2 [3796 B] Get: 311 http://deb.debian.org/debian unstable/main amd64 openmpi-common all 5.0.5-6 [95.0 kB] Get: 312 http://deb.debian.org/debian unstable/main amd64 libnl-3-dev amd64 3.7.0-0.3+b1 [100 kB] Get: 313 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-dev amd64 3.7.0-0.3+b1 [200 kB] Get: 314 http://deb.debian.org/debian unstable/main amd64 libibverbs-dev amd64 52.0-2+b1 [636 kB] Get: 315 http://deb.debian.org/debian unstable/main amd64 libnuma-dev amd64 2.0.18-1+b1 [36.6 kB] Get: 316 http://deb.debian.org/debian unstable/main amd64 libltdl-dev amd64 2.4.7-8 [165 kB] Get: 317 http://deb.debian.org/debian unstable/main amd64 libhwloc-dev amd64 2.11.2-1 [254 kB] Get: 318 http://deb.debian.org/debian unstable/main amd64 libevent-2.1-7t64 amd64 2.1.12-stable-10+b1 [182 kB] Get: 319 http://deb.debian.org/debian unstable/main amd64 libevent-extra-2.1-7t64 amd64 2.1.12-stable-10+b1 [108 kB] Get: 320 http://deb.debian.org/debian unstable/main amd64 libevent-openssl-2.1-7t64 amd64 2.1.12-stable-10+b1 [61.1 kB] Get: 321 http://deb.debian.org/debian unstable/main amd64 libevent-dev amd64 2.1.12-stable-10+b1 [305 kB] Get: 322 http://deb.debian.org/debian unstable/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1+b1 [920 kB] Get: 323 http://deb.debian.org/debian unstable/main amd64 python3-defusedxml all 0.7.1-2 [43.3 kB] Get: 324 http://deb.debian.org/debian unstable/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [326 kB] Get: 325 http://deb.debian.org/debian unstable/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [116 kB] Get: 326 http://deb.debian.org/debian unstable/main amd64 libjs-sphinxdoc all 7.4.7-4 [158 kB] Get: 327 http://deb.debian.org/debian unstable/main amd64 libjson-perl all 4.10000-1 [87.5 kB] Get: 328 http://deb.debian.org/debian unstable/main amd64 sphinx-common all 7.4.7-4 [731 kB] Get: 329 http://deb.debian.org/debian unstable/main amd64 python3-alabaster all 0.7.16-0.1 [27.9 kB] Get: 330 http://deb.debian.org/debian unstable/main amd64 python-babel-localedata all 2.16.0-1 [5696 kB] Get: 331 http://deb.debian.org/debian unstable/main amd64 python3-babel all 2.16.0-1 [114 kB] Get: 332 http://deb.debian.org/debian unstable/main amd64 python3-roman all 4.2-1 [10.4 kB] Get: 333 http://deb.debian.org/debian unstable/main amd64 python3-docutils all 0.21.2+dfsg-2 [403 kB] Get: 334 http://deb.debian.org/debian unstable/main amd64 python3-imagesize all 1.4.1-1 [6688 B] Get: 335 http://deb.debian.org/debian unstable/main amd64 python3-markupsafe amd64 2.1.5-1+b2 [13.9 kB] Get: 336 http://deb.debian.org/debian unstable/main amd64 python3-jinja2 all 3.1.3-1 [119 kB] Get: 337 http://deb.debian.org/debian unstable/main amd64 python3-packaging all 24.2-1 [55.3 kB] Get: 338 http://deb.debian.org/debian unstable/main amd64 python3-pygments all 2.18.0+dfsg-1 [836 kB] Get: 339 http://deb.debian.org/debian unstable/main amd64 python3-certifi all 2024.8.30+dfsg-1 [9576 B] Get: 340 http://deb.debian.org/debian unstable/main amd64 python3-charset-normalizer amd64 3.4.0-1+b1 [140 kB] Get: 341 http://deb.debian.org/debian unstable/main amd64 python3-idna all 3.8-2 [41.6 kB] Get: 342 http://deb.debian.org/debian unstable/main amd64 python3-urllib3 all 2.0.7-2 [111 kB] Get: 343 http://deb.debian.org/debian unstable/main amd64 python3-chardet all 5.2.0+dfsg-1 [107 kB] Get: 344 http://deb.debian.org/debian unstable/main amd64 python3-requests all 2.32.3+dfsg-1 [71.9 kB] Get: 345 http://deb.debian.org/debian unstable/main amd64 python3-snowballstemmer all 2.2.0-4 [58.0 kB] Get: 346 http://deb.debian.org/debian unstable/main amd64 python3-sphinx all 7.4.7-4 [588 kB] Get: 347 http://deb.debian.org/debian unstable/main amd64 libpmix-dev amd64 5.0.4-1 [3972 kB] Get: 348 http://deb.debian.org/debian unstable/main amd64 libjs-jquery-ui all 1.13.2+dfsg-1 [250 kB] Get: 349 http://deb.debian.org/debian unstable/main amd64 openmpi-bin amd64 5.0.5-6 [188 kB] Get: 350 http://deb.debian.org/debian unstable/main amd64 libopenmpi-dev amd64 5.0.5-6 [1087 kB] Get: 351 http://deb.debian.org/debian unstable/main amd64 mpi-default-dev amd64 1.17 [3148 B] Get: 352 http://deb.debian.org/debian unstable/main amd64 libboost-mpi1.83-dev amd64 1.83.0-3.2+b1 [290 kB] Get: 353 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-dev amd64 1.83.0.2+b2 [3680 B] Get: 354 http://deb.debian.org/debian unstable/main amd64 libboost-python1.83.0 amd64 1.83.0-3.2+b1 [320 kB] Get: 355 http://deb.debian.org/debian unstable/main amd64 mpi-default-bin amd64 1.17 [2372 B] Get: 356 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python1.83.0 amd64 1.83.0-3.2+b1 [358 kB] Get: 357 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python1.83-dev amd64 1.83.0-3.2+b1 [237 kB] Get: 358 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python-dev amd64 1.83.0.2+b2 [3712 B] Get: 359 http://deb.debian.org/debian unstable/main amd64 libboost-nowide1.83.0 amd64 1.83.0-3.2+b1 [234 kB] Get: 360 http://deb.debian.org/debian unstable/main amd64 libboost-nowide1.83-dev amd64 1.83.0-3.2+b1 [236 kB] Get: 361 http://deb.debian.org/debian unstable/main amd64 libboost-nowide-dev amd64 1.83.0.2+b2 [3668 B] Get: 362 http://deb.debian.org/debian unstable/main amd64 libboost-numpy1.83.0 amd64 1.83.0-3.2+b1 [242 kB] Get: 363 http://deb.debian.org/debian unstable/main amd64 libboost-numpy1.83-dev amd64 1.83.0-3.2+b1 [246 kB] Get: 364 http://deb.debian.org/debian unstable/main amd64 libboost-numpy-dev amd64 1.83.0.2+b2 [3644 B] Get: 365 http://deb.debian.org/debian unstable/main amd64 libboost-program-options1.83.0 amd64 1.83.0-3.2+b1 [347 kB] Get: 366 http://deb.debian.org/debian unstable/main amd64 libboost-program-options1.83-dev amd64 1.83.0-3.2+b1 [376 kB] Get: 367 http://deb.debian.org/debian unstable/main amd64 libboost-program-options-dev amd64 1.83.0.2+b2 [3612 B] Get: 368 http://deb.debian.org/debian unstable/main amd64 libpython3.12t64 amd64 3.12.7-3 [2153 kB] Get: 369 http://deb.debian.org/debian unstable/main amd64 libexpat1-dev amd64 2.6.4-1 [158 kB] Get: 370 http://deb.debian.org/debian unstable/main amd64 libpython3.12-dev amd64 3.12.7-3 [5124 kB] Get: 371 http://deb.debian.org/debian unstable/main amd64 libpython3-dev amd64 3.12.7-1 [9976 B] Get: 372 http://deb.debian.org/debian unstable/main amd64 python3.12-dev amd64 3.12.7-3 [505 kB] Get: 373 http://deb.debian.org/debian unstable/main amd64 python3-dev amd64 3.12.7-1 [26.1 kB] Get: 374 http://deb.debian.org/debian unstable/main amd64 libboost-python1.83-dev amd64 1.83.0-3.2+b1 [328 kB] Get: 375 http://deb.debian.org/debian unstable/main amd64 libboost-python-dev amd64 1.83.0.2+b2 [3892 B] Get: 376 http://deb.debian.org/debian unstable/main amd64 libboost-random1.83.0 amd64 1.83.0-3.2+b1 [238 kB] Get: 377 http://deb.debian.org/debian unstable/main amd64 libboost-random1.83-dev amd64 1.83.0-3.2+b1 [241 kB] Get: 378 http://deb.debian.org/debian unstable/main amd64 libboost-random-dev amd64 1.83.0.2+b2 [3592 B] Get: 379 http://deb.debian.org/debian unstable/main amd64 libboost-regex-dev amd64 1.83.0.2+b2 [3864 B] Get: 380 http://deb.debian.org/debian unstable/main amd64 libboost-serialization-dev amd64 1.83.0.2+b2 [3832 B] Get: 381 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace1.83.0 amd64 1.83.0-3.2+b1 [283 kB] Get: 382 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace1.83-dev amd64 1.83.0-3.2+b1 [245 kB] Get: 383 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace-dev amd64 1.83.0.2+b2 [3592 B] Get: 384 http://deb.debian.org/debian unstable/main amd64 libboost-system-dev amd64 1.83.0.2+b2 [3736 B] Get: 385 http://deb.debian.org/debian unstable/main amd64 libboost-test-dev amd64 1.83.0.2+b2 [3628 B] Get: 386 http://deb.debian.org/debian unstable/main amd64 libboost-thread-dev amd64 1.83.0.2+b2 [3624 B] Get: 387 http://deb.debian.org/debian unstable/main amd64 libboost-timer1.83.0 amd64 1.83.0-3.2+b1 [235 kB] Get: 388 http://deb.debian.org/debian unstable/main amd64 libboost-timer1.83-dev amd64 1.83.0-3.2+b1 [237 kB] Get: 389 http://deb.debian.org/debian unstable/main amd64 libboost-timer-dev amd64 1.83.0.2+b2 [3716 B] Get: 390 http://deb.debian.org/debian unstable/main amd64 libboost1.83-tools-dev amd64 1.83.0-3.2+b1 [1529 kB] Get: 391 http://deb.debian.org/debian unstable/main amd64 libboost-tools-dev amd64 1.83.0.2+b2 [3768 B] Get: 392 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure1.83.0 amd64 1.83.0-3.2+b1 [245 kB] Get: 393 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure1.83-dev amd64 1.83.0-3.2+b1 [249 kB] Get: 394 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure-dev amd64 1.83.0.2+b2 [3688 B] Get: 395 http://deb.debian.org/debian unstable/main amd64 libboost-url1.83.0 amd64 1.83.0-3.2+b1 [336 kB] Get: 396 http://deb.debian.org/debian unstable/main amd64 libboost-url1.83-dev amd64 1.83.0-3.2+b1 [421 kB] Get: 397 http://deb.debian.org/debian unstable/main amd64 libboost-url-dev amd64 1.83.0.2+b2 [3732 B] Get: 398 http://deb.debian.org/debian unstable/main amd64 libboost-wave1.83.0 amd64 1.83.0-3.2+b1 [437 kB] Get: 399 http://deb.debian.org/debian unstable/main amd64 libboost-wave1.83-dev amd64 1.83.0-3.2+b1 [486 kB] Get: 400 http://deb.debian.org/debian unstable/main amd64 libboost-wave-dev amd64 1.83.0.2+b2 [3624 B] Get: 401 http://deb.debian.org/debian unstable/main amd64 libboost-all-dev amd64 1.83.0.2+b2 [3936 B] Get: 402 http://deb.debian.org/debian unstable/main amd64 libbrotli-dev amd64 1.1.0-2+b6 [316 kB] Get: 403 http://deb.debian.org/debian unstable/main amd64 libbz2-dev amd64 1.0.8-6 [31.4 kB] Get: 404 http://deb.debian.org/debian unstable/main amd64 libcairo-gobject2 amd64 1.18.2-2 [130 kB] Get: 405 http://deb.debian.org/debian unstable/main amd64 liblzo2-2 amd64 2.10-3+b1 [55.1 kB] Get: 406 http://deb.debian.org/debian unstable/main amd64 libcairo-script-interpreter2 amd64 1.18.2-2 [58.8 kB] Get: 407 http://deb.debian.org/debian unstable/main amd64 libpng-dev amd64 1.6.44-2 [366 kB] Get: 408 http://deb.debian.org/debian unstable/main amd64 libfreetype-dev amd64 2.13.3+dfsg-1 [622 kB] Get: 409 http://deb.debian.org/debian unstable/main amd64 libpkgconf3 amd64 1.8.1-4 [36.4 kB] Get: 410 http://deb.debian.org/debian unstable/main amd64 pkgconf-bin amd64 1.8.1-4 [30.2 kB] Get: 411 http://deb.debian.org/debian unstable/main amd64 pkgconf amd64 1.8.1-4 [26.2 kB] Get: 412 http://deb.debian.org/debian unstable/main amd64 libfontconfig-dev amd64 2.15.0-1.1+b1 [414 kB] Get: 413 http://deb.debian.org/debian unstable/main amd64 libffi-dev amd64 3.4.6-1 [60.6 kB] Get: 414 http://deb.debian.org/debian unstable/main amd64 libsepol-dev amd64 3.7-1 [370 kB] Get: 415 http://deb.debian.org/debian unstable/main amd64 libpcre2-16-0 amd64 10.44-4 [261 kB] Get: 416 http://deb.debian.org/debian unstable/main amd64 libpcre2-32-0 amd64 10.44-4 [248 kB] Get: 417 http://deb.debian.org/debian unstable/main amd64 libpcre2-posix3 amd64 10.44-4 [60.3 kB] Get: 418 http://deb.debian.org/debian unstable/main amd64 libpcre2-dev amd64 10.44-4 [790 kB] Get: 419 http://deb.debian.org/debian unstable/main amd64 libselinux1-dev amd64 3.7-3+b1 [160 kB] Get: 420 http://deb.debian.org/debian unstable/main amd64 libmount-dev amd64 2.40.2-11 [29.0 kB] Get: 421 http://deb.debian.org/debian unstable/main amd64 libsysprof-capture-4-dev amd64 47.1-1 [47.6 kB] Get: 422 http://deb.debian.org/debian unstable/main amd64 libgio-2.0-dev amd64 2.82.2-3 [1675 kB] Get: 423 http://deb.debian.org/debian unstable/main amd64 libglib2.0-data all 2.82.2-3 [1275 kB] Get: 424 http://deb.debian.org/debian unstable/main amd64 libglib2.0-bin amd64 2.82.2-3 [127 kB] Get: 425 http://deb.debian.org/debian unstable/main amd64 libgio-2.0-dev-bin amd64 2.82.2-3 [163 kB] Get: 426 http://deb.debian.org/debian unstable/main amd64 libglib2.0-dev-bin amd64 2.82.2-3 [51.5 kB] Get: 427 http://deb.debian.org/debian unstable/main amd64 libglib2.0-dev amd64 2.82.2-3 [52.3 kB] Get: 428 http://deb.debian.org/debian unstable/main amd64 libpixman-1-dev amd64 0.44.0-3 [11.4 kB] Get: 429 http://deb.debian.org/debian unstable/main amd64 xorg-sgml-doctools all 1:1.11-1.1 [22.1 kB] Get: 430 http://deb.debian.org/debian unstable/main amd64 x11proto-dev all 2024.1-1 [603 kB] Get: 431 http://deb.debian.org/debian unstable/main amd64 x11proto-core-dev all 2024.1-1 [3312 B] Get: 432 http://deb.debian.org/debian unstable/main amd64 libice-dev amd64 2:1.1.1-1 [73.8 kB] Get: 433 http://deb.debian.org/debian unstable/main amd64 libsm-dev amd64 2:1.2.4-1 [37.7 kB] Get: 434 http://deb.debian.org/debian unstable/main amd64 libxau-dev amd64 1:1.0.11-1 [23.6 kB] Get: 435 http://deb.debian.org/debian unstable/main amd64 libxdmcp-dev amd64 1:1.1.5-1 [44.3 kB] Get: 436 http://deb.debian.org/debian unstable/main amd64 xtrans-dev all 1.4.0-1 [98.7 kB] Get: 437 http://deb.debian.org/debian unstable/main amd64 libxcb1-dev amd64 1.17.0-2+b1 [181 kB] Get: 438 http://deb.debian.org/debian unstable/main amd64 libx11-dev amd64 2:1.8.10-2 [891 kB] Get: 439 http://deb.debian.org/debian unstable/main amd64 libxcb-render0-dev amd64 1.17.0-2+b1 [118 kB] Get: 440 http://deb.debian.org/debian unstable/main amd64 libxcb-shm0-dev amd64 1.17.0-2+b1 [108 kB] Get: 441 http://deb.debian.org/debian unstable/main amd64 libxext-dev amd64 2:1.3.4-1+b2 [104 kB] Get: 442 http://deb.debian.org/debian unstable/main amd64 libxrender-dev amd64 1:0.9.10-1.1+b2 [35.8 kB] Get: 443 http://deb.debian.org/debian unstable/main amd64 libcairo2-dev amd64 1.18.2-2 [43.0 kB] Get: 444 http://deb.debian.org/debian unstable/main amd64 libcloudproviders0 amd64 0.3.6-1+b1 [29.2 kB] Get: 445 http://deb.debian.org/debian unstable/main amd64 libcolord2 amd64 1.4.7-1+b2 [140 kB] Get: 446 http://deb.debian.org/debian unstable/main amd64 libcommons-parent-java all 56-1 [10.8 kB] Get: 447 http://deb.debian.org/debian unstable/main amd64 libcommons-logging-java all 1.3.0-1 [68.6 kB] Get: 448 http://deb.debian.org/debian unstable/main amd64 libcoordgen3 amd64 3.0.2-1+b2 [225 kB] Get: 449 http://deb.debian.org/debian unstable/main amd64 libcoordgen-dev amd64 3.0.2-1+b2 [46.9 kB] Get: 450 http://deb.debian.org/debian unstable/main amd64 libdrm-intel1 amd64 2.4.123-1 [63.7 kB] Get: 451 http://deb.debian.org/debian unstable/main amd64 libdrm-radeon1 amd64 2.4.123-1 [22.3 kB] Get: 452 http://deb.debian.org/debian unstable/main amd64 libeigen3-dev all 3.4.0-4 [1041 kB] Get: 453 http://deb.debian.org/debian unstable/main amd64 libepoxy0 amd64 1.5.10-2 [193 kB] Get: 454 http://deb.debian.org/debian unstable/main amd64 libfontbox-java all 1:1.8.16-5 [211 kB] Get: 455 http://deb.debian.org/debian unstable/main amd64 libwayland-server0 amd64 1.23.0-1+b1 [34.2 kB] Get: 456 http://deb.debian.org/debian unstable/main amd64 libxcb-randr0 amd64 1.17.0-2+b1 [117 kB] Get: 457 http://deb.debian.org/debian unstable/main amd64 libglapi-mesa amd64 24.2.7-1 [37.9 kB] Get: 458 http://deb.debian.org/debian unstable/main amd64 libsensors-config all 1:3.6.0-10 [14.6 kB] Get: 459 http://deb.debian.org/debian unstable/main amd64 libsensors5 amd64 1:3.6.0-10+b1 [35.1 kB] Get: 460 http://deb.debian.org/debian unstable/main amd64 libx11-xcb1 amd64 2:1.8.10-2 [241 kB] Get: 461 http://deb.debian.org/debian unstable/main amd64 libxcb-dri2-0 amd64 1.17.0-2+b1 [107 kB] Get: 462 http://deb.debian.org/debian unstable/main amd64 libxcb-dri3-0 amd64 1.17.0-2+b1 [107 kB] Get: 463 http://deb.debian.org/debian unstable/main amd64 libxcb-present0 amd64 1.17.0-2+b1 [106 kB] Get: 464 http://deb.debian.org/debian unstable/main amd64 libxcb-sync1 amd64 1.17.0-2+b1 [109 kB] Get: 465 http://deb.debian.org/debian unstable/main amd64 libxcb-xfixes0 amd64 1.17.0-2+b1 [109 kB] Get: 466 http://deb.debian.org/debian unstable/main amd64 libxshmfence1 amd64 1.3-1+b2 [8848 B] Get: 467 http://deb.debian.org/debian unstable/main amd64 mesa-libgallium amd64 24.2.7-1 [9186 kB] Get: 468 http://deb.debian.org/debian unstable/main amd64 libgbm1 amd64 24.2.7-1 [42.8 kB] Get: 469 http://deb.debian.org/debian unstable/main amd64 libglvnd0 amd64 1.7.0-1+b2 [52.0 kB] Get: 470 http://deb.debian.org/debian unstable/main amd64 libxcb-glx0 amd64 1.17.0-2+b1 [122 kB] Get: 471 http://deb.debian.org/debian unstable/main amd64 libxfixes3 amd64 1:6.0.0-2+b2 [20.3 kB] Get: 472 http://deb.debian.org/debian unstable/main amd64 libxxf86vm1 amd64 1:1.1.4-1+b3 [19.3 kB] Get: 473 http://deb.debian.org/debian unstable/main amd64 libvulkan1 amd64 1.3.296.0-1 [126 kB] Get: 474 http://deb.debian.org/debian unstable/main amd64 libgl1-mesa-dri amd64 24.2.7-1 [43.9 kB] Get: 475 http://deb.debian.org/debian unstable/main amd64 libglx-mesa0 amd64 24.2.7-1 [154 kB] Get: 476 http://deb.debian.org/debian unstable/main amd64 libglx0 amd64 1.7.0-1+b2 [34.9 kB] Get: 477 http://deb.debian.org/debian unstable/main amd64 libgl1 amd64 1.7.0-1+b2 [89.5 kB] Get: 478 http://deb.debian.org/debian unstable/main amd64 libglx-dev amd64 1.7.0-1+b2 [15.8 kB] Get: 479 http://deb.debian.org/debian unstable/main amd64 libgl-dev amd64 1.7.0-1+b2 [101 kB] Get: 480 http://deb.debian.org/debian unstable/main amd64 libopengl0 amd64 1.7.0-1+b2 [30.9 kB] Get: 481 http://deb.debian.org/debian unstable/main amd64 libglu1-mesa amd64 9.0.2-1.1+b2 [185 kB] Get: 482 http://deb.debian.org/debian unstable/main amd64 libopengl-dev amd64 1.7.0-1+b2 [5388 B] Get: 483 http://deb.debian.org/debian unstable/main amd64 libglu1-mesa-dev amd64 9.0.2-1.1+b2 [223 kB] Get: 484 http://deb.debian.org/debian unstable/main amd64 libwayland-client0 amd64 1.23.0-1+b1 [26.6 kB] Get: 485 http://deb.debian.org/debian unstable/main amd64 libwayland-cursor0 amd64 1.23.0-1+b1 [11.7 kB] Get: 486 http://deb.debian.org/debian unstable/main amd64 libwayland-egl1 amd64 1.23.0-1+b1 [5664 B] Get: 487 http://deb.debian.org/debian unstable/main amd64 libxcomposite1 amd64 1:0.4.6-1 [16.3 kB] Get: 488 http://deb.debian.org/debian unstable/main amd64 libxcursor1 amd64 1:1.2.2-1+b1 [37.6 kB] Get: 489 http://deb.debian.org/debian unstable/main amd64 libxdamage1 amd64 1:1.1.6-1+b2 [15.5 kB] Get: 490 http://deb.debian.org/debian unstable/main amd64 libxinerama1 amd64 2:1.1.4-3+b2 [16.0 kB] Get: 491 http://deb.debian.org/debian unstable/main amd64 xkb-data all 2.42-1 [790 kB] Get: 492 http://deb.debian.org/debian unstable/main amd64 libxkbcommon0 amd64 1.7.0-1 [113 kB] Get: 493 http://deb.debian.org/debian unstable/main amd64 libxrandr2 amd64 2:1.5.4-1+b1 [36.3 kB] Get: 494 http://deb.debian.org/debian unstable/main amd64 libgtk-3-common all 3.24.43-4 [4657 kB] Get: 495 http://deb.debian.org/debian unstable/main amd64 libgtk-3-0t64 amd64 3.24.43-4 [2754 kB] Get: 496 http://deb.debian.org/debian unstable/main amd64 libinchi1.07 amd64 1.07.1+dfsg-5 [556 kB] Get: 497 http://deb.debian.org/debian unstable/main amd64 libinchi-dev amd64 1.07.1+dfsg-5 [19.5 kB] Get: 498 http://deb.debian.org/debian unstable/main amd64 libkpathsea6 amd64 2024.20240313.70630+ds-5 [157 kB] Get: 499 http://deb.debian.org/debian unstable/main amd64 libmaeparser1 amd64 1.3.1-1+b2 [94.0 kB] Get: 500 http://deb.debian.org/debian unstable/main amd64 libmaeparser-dev amd64 1.3.1-1+b2 [13.7 kB] Get: 501 http://deb.debian.org/debian unstable/main amd64 libmpfi0 amd64 1.5.4+ds-4 [35.5 kB] Get: 502 http://deb.debian.org/debian unstable/main amd64 libnotify4 amd64 0.8.3-1+b2 [25.9 kB] Get: 503 http://deb.debian.org/debian unstable/main amd64 libpaper-utils amd64 1.1.29+b2 [9236 B] Get: 504 http://deb.debian.org/debian unstable/main amd64 libpdfbox-java all 1:1.8.16-5 [5527 kB] Get: 505 http://deb.debian.org/debian unstable/main amd64 libperl-dev amd64 5.40.0-8 [1114 kB] Get: 506 http://deb.debian.org/debian unstable/main amd64 libpotrace0 amd64 1.16-2+b2 [25.6 kB] Get: 507 http://deb.debian.org/debian unstable/main amd64 libptexenc1 amd64 2024.20240313.70630+ds-5 [49.1 kB] Get: 508 http://deb.debian.org/debian unstable/main amd64 libpython3.13-stdlib amd64 3.13.0-2 [1992 kB] Get: 509 http://deb.debian.org/debian unstable/main amd64 libsynctex2 amd64 2024.20240313.70630+ds-5 [62.7 kB] Get: 510 http://deb.debian.org/debian unstable/main amd64 libteckit0 amd64 2.5.12+ds1-1+b1 [341 kB] Get: 511 http://deb.debian.org/debian unstable/main amd64 libtexlua53-5 amd64 2024.20240313.70630+ds-5 [114 kB] Get: 512 http://deb.debian.org/debian unstable/main amd64 libwxbase3.2-1t64 amd64 3.2.6+dfsg-2 [1041 kB] Get: 513 http://deb.debian.org/debian unstable/main amd64 libxtst6 amd64 2:1.2.3-1.1+b2 [25.9 kB] Get: 514 http://deb.debian.org/debian unstable/main amd64 libwxgtk3.2-1t64 amd64 3.2.6+dfsg-2 [4695 kB] Get: 515 http://deb.debian.org/debian unstable/main amd64 libwxgtk-gl3.2-1t64 amd64 3.2.6+dfsg-2 [84.1 kB] Get: 516 http://deb.debian.org/debian unstable/main amd64 wx-common amd64 3.2.6+dfsg-2 [119 kB] Get: 517 http://deb.debian.org/debian unstable/main amd64 wx3.2-headers all 3.2.6+dfsg-2 [1127 kB] Get: 518 http://deb.debian.org/debian unstable/main amd64 libwxgtk3.2-dev amd64 3.2.6+dfsg-2 [80.4 kB] Get: 519 http://deb.debian.org/debian unstable/main amd64 libxml2-dev amd64 2.12.7+dfsg+really2.9.14-0.2+b1 [795 kB] Get: 520 http://deb.debian.org/debian unstable/main amd64 libzzip-0-13t64 amd64 0.13.72+dfsg.1-1.3 [56.2 kB] Get: 521 http://deb.debian.org/debian unstable/main amd64 tex-common all 6.18 [32.5 kB] Get: 522 http://deb.debian.org/debian unstable/main amd64 preview-latex-style all 13.2-1 [350 kB] Get: 523 http://deb.debian.org/debian unstable/main amd64 python3.13 amd64 3.13.0-2 [730 kB] Get: 524 http://deb.debian.org/debian unstable/main amd64 python3-all amd64 3.12.7-1 [1052 B] Get: 525 http://deb.debian.org/debian unstable/main amd64 rapidjson-dev all 1.1.0+dfsg2-7.3 [98.0 kB] Get: 526 http://deb.debian.org/debian unstable/main amd64 swig amd64 4.2.1-1 [1437 kB] Get: 527 http://deb.debian.org/debian unstable/main amd64 t1utils amd64 1.41-4 [62.1 kB] Get: 528 http://deb.debian.org/debian unstable/main amd64 texlive-binaries amd64 2024.20240313.70630+ds-5 [8492 kB] Get: 529 http://deb.debian.org/debian unstable/main amd64 xdg-utils all 1.1.3-4.1 [75.5 kB] Get: 530 http://deb.debian.org/debian unstable/main amd64 texlive-base all 2024.20241115-1 [22.7 MB] Get: 531 http://deb.debian.org/debian unstable/main amd64 texlive-latex-base all 2024.20241115-1 [1278 kB] Get: 532 http://deb.debian.org/debian unstable/main amd64 texlive-latex-recommended all 2024.20241115-1 [8757 kB] Get: 533 http://deb.debian.org/debian unstable/main amd64 texlive-pictures all 2024.20241115-1 [17.0 MB] Get: 534 http://deb.debian.org/debian unstable/main amd64 texlive-latex-extra all 2024.20241115-1 [24.6 MB] Fetched 434 MB in 43s (10.0 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libapparmor1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19965 files and directories currently installed.) Preparing to unpack .../libapparmor1_3.1.7-1+b3_amd64.deb ... Unpacking libapparmor1:amd64 (3.1.7-1+b3) ... Selecting previously unselected package libsystemd-shared:amd64. Preparing to unpack .../libsystemd-shared_257~rc2-3_amd64.deb ... Unpacking libsystemd-shared:amd64 (257~rc2-3) ... Selecting previously unselected package systemd. Preparing to unpack .../systemd_257~rc2-3_amd64.deb ... Unpacking systemd (257~rc2-3) ... Setting up libapparmor1:amd64 (3.1.7-1+b3) ... Setting up libsystemd-shared:amd64 (257~rc2-3) ... Setting up systemd (257~rc2-3) ... Created symlink '/etc/systemd/system/getty.target.wants/getty@tty1.service' -> '/usr/lib/systemd/system/getty@.service'. Created symlink '/etc/systemd/system/multi-user.target.wants/remote-fs.target' -> '/usr/lib/systemd/system/remote-fs.target'. Created symlink '/etc/systemd/system/sysinit.target.wants/systemd-pstore.service' -> '/usr/lib/systemd/system/systemd-pstore.service'. Initializing machine ID from random generator. Creating group 'systemd-journal' with GID 999. Creating group 'systemd-network' with GID 998. Creating user 'systemd-network' (systemd Network Management) with UID 998 and GID 998. /usr/lib/tmpfiles.d/legacy.conf:13: Duplicate line for path "/run/lock", ignoring. Selecting previously unselected package systemd-sysv. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20921 files and directories currently installed.) Preparing to unpack .../00-systemd-sysv_257~rc2-3_amd64.deb ... Unpacking systemd-sysv (257~rc2-3) ... Selecting previously unselected package libdbus-1-3:amd64. Preparing to unpack .../01-libdbus-1-3_1.14.10-6_amd64.deb ... Unpacking libdbus-1-3:amd64 (1.14.10-6) ... Selecting previously unselected package dbus-bin. Preparing to unpack .../02-dbus-bin_1.14.10-6_amd64.deb ... Unpacking dbus-bin (1.14.10-6) ... Selecting previously unselected package dbus-session-bus-common. Preparing to unpack .../03-dbus-session-bus-common_1.14.10-6_all.deb ... Unpacking dbus-session-bus-common (1.14.10-6) ... Selecting previously unselected package libexpat1:amd64. Preparing to unpack .../04-libexpat1_2.6.4-1_amd64.deb ... Unpacking libexpat1:amd64 (2.6.4-1) ... Selecting previously unselected package dbus-daemon. Preparing to unpack .../05-dbus-daemon_1.14.10-6_amd64.deb ... Unpacking dbus-daemon (1.14.10-6) ... Selecting previously unselected package dbus-system-bus-common. Preparing to unpack .../06-dbus-system-bus-common_1.14.10-6_all.deb ... Unpacking dbus-system-bus-common (1.14.10-6) ... Selecting previously unselected package dbus. Preparing to unpack .../07-dbus_1.14.10-6_amd64.deb ... Unpacking dbus (1.14.10-6) ... Selecting previously unselected package poppler-data. Preparing to unpack .../08-poppler-data_0.4.12-1_all.deb ... Unpacking poppler-data (0.4.12-1) ... Selecting previously unselected package libpython3.12-minimal:amd64. Preparing to unpack .../09-libpython3.12-minimal_3.12.7-3_amd64.deb ... Unpacking libpython3.12-minimal:amd64 (3.12.7-3) ... Selecting previously unselected package python3.12-minimal. Preparing to unpack .../10-python3.12-minimal_3.12.7-3_amd64.deb ... Unpacking python3.12-minimal (3.12.7-3) ... Setting up libpython3.12-minimal:amd64 (3.12.7-3) ... Setting up libexpat1:amd64 (2.6.4-1) ... Setting up python3.12-minimal (3.12.7-3) ... Selecting previously unselected package python3-minimal. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 21867 files and directories currently installed.) Preparing to unpack .../00-python3-minimal_3.12.7-1_amd64.deb ... Unpacking python3-minimal (3.12.7-1) ... Selecting previously unselected package media-types. Preparing to unpack .../01-media-types_10.1.0_all.deb ... Unpacking media-types (10.1.0) ... Selecting previously unselected package netbase. Preparing to unpack .../02-netbase_6.4_all.deb ... Unpacking netbase (6.4) ... Selecting previously unselected package tzdata. Preparing to unpack .../03-tzdata_2024b-3_all.deb ... Unpacking tzdata (2024b-3) ... Selecting previously unselected package libkrb5support0:amd64. Preparing to unpack .../04-libkrb5support0_1.21.3-3_amd64.deb ... Unpacking libkrb5support0:amd64 (1.21.3-3) ... Selecting previously unselected package libcom-err2:amd64. Preparing to unpack .../05-libcom-err2_1.47.1-1+b1_amd64.deb ... Unpacking libcom-err2:amd64 (1.47.1-1+b1) ... Selecting previously unselected package libk5crypto3:amd64. Preparing to unpack .../06-libk5crypto3_1.21.3-3_amd64.deb ... Unpacking libk5crypto3:amd64 (1.21.3-3) ... Selecting previously unselected package libkeyutils1:amd64. Preparing to unpack .../07-libkeyutils1_1.6.3-4_amd64.deb ... Unpacking libkeyutils1:amd64 (1.6.3-4) ... Selecting previously unselected package libkrb5-3:amd64. Preparing to unpack .../08-libkrb5-3_1.21.3-3_amd64.deb ... Unpacking libkrb5-3:amd64 (1.21.3-3) ... Selecting previously unselected package libgssapi-krb5-2:amd64. Preparing to unpack .../09-libgssapi-krb5-2_1.21.3-3_amd64.deb ... Unpacking libgssapi-krb5-2:amd64 (1.21.3-3) ... Selecting previously unselected package libtirpc-common. Preparing to unpack .../10-libtirpc-common_1.3.4+ds-1.3_all.deb ... Unpacking libtirpc-common (1.3.4+ds-1.3) ... Selecting previously unselected package libtirpc3t64:amd64. Preparing to unpack .../11-libtirpc3t64_1.3.4+ds-1.3+b1_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libtirpc.so.3 to /lib/x86_64-linux-gnu/libtirpc.so.3.usr-is-merged by libtirpc3t64' Adding 'diversion of /lib/x86_64-linux-gnu/libtirpc.so.3.0.0 to /lib/x86_64-linux-gnu/libtirpc.so.3.0.0.usr-is-merged by libtirpc3t64' Unpacking libtirpc3t64:amd64 (1.3.4+ds-1.3+b1) ... Selecting previously unselected package libnsl2:amd64. Preparing to unpack .../12-libnsl2_1.3.0-3+b3_amd64.deb ... Unpacking libnsl2:amd64 (1.3.0-3+b3) ... Selecting previously unselected package readline-common. Preparing to unpack .../13-readline-common_8.2-5_all.deb ... Unpacking readline-common (8.2-5) ... Selecting previously unselected package libreadline8t64:amd64. Preparing to unpack .../14-libreadline8t64_8.2-5_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.2-5) ... Selecting previously unselected package libpython3.12-stdlib:amd64. Preparing to unpack .../15-libpython3.12-stdlib_3.12.7-3_amd64.deb ... Unpacking libpython3.12-stdlib:amd64 (3.12.7-3) ... Selecting previously unselected package python3.12. Preparing to unpack .../16-python3.12_3.12.7-3_amd64.deb ... Unpacking python3.12 (3.12.7-3) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../17-libpython3-stdlib_3.12.7-1_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.12.7-1) ... Setting up python3-minimal (3.12.7-1) ... Selecting previously unselected package python3. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 22929 files and directories currently installed.) Preparing to unpack .../000-python3_3.12.7-1_amd64.deb ... Unpacking python3 (3.12.7-1) ... Selecting previously unselected package libpython3.13-minimal:amd64. Preparing to unpack .../001-libpython3.13-minimal_3.13.0-2_amd64.deb ... Unpacking libpython3.13-minimal:amd64 (3.13.0-2) ... Selecting previously unselected package python3.13-minimal. 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Setting up libboost-url1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libpcre2-16-0:amd64 (10.44-4) ... Setting up libopengl0:amd64 (1.7.0-1+b2) ... Setting up libelf1t64:amd64 (0.192-4) ... Setting up python-babel-localedata (2.16.0-1) ... Setting up rapidjson-dev (1.1.0+dfsg2-7.3) ... Setting up poppler-data (0.4.12-1) ... Setting up libkrb5support0:amd64 (1.21.3-3) ... Setting up libmaeparser1:amd64 (1.3.1-1+b2) ... Setting up libsasl2-modules-db:amd64 (2.1.28+dfsg1-8) ... Setting up tzdata (2024b-3) ... Current default time zone: 'Etc/UTC' Local time is now: Mon Nov 25 08:21:14 UTC 2024. Universal Time is now: Mon Nov 25 08:21:14 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libboost-atomic1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libxcb-present0:amd64 (1.17.0-2+b1) ... Setting up libsysprof-capture-4-dev:amd64 (47.1-1) ... Setting up libpython3.13-minimal:amd64 (3.13.0-2) ... Setting up libboost-serialization1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up xtrans-dev (1.4.0-1) ... Setting up libboost-numpy1.83.0 (1.83.0-3.2+b1) ... Setting up libfontenc1:amd64 (1:1.1.8-1+b1) ... Setting up autotools-dev (20220109.1) ... Setting up libz3-4:amd64 (4.13.3-1) ... Setting up libpcre2-32-0:amd64 (10.44-4) ... Setting up libglib2.0-0t64:amd64 (2.82.2-3) ... Setting up libglib2.0-data (2.82.2-3) ... Setting up libpkgconf3:amd64 (1.8.1-4) ... Setting up libmunge2:amd64 (0.5.15-4+b1) ... Setting up libexpat1-dev:amd64 (2.6.4-1) ... Setting up libjpeg62-turbo:amd64 (1:2.1.5-3+b1) ... Setting up libzzip-0-13t64:amd64 (0.13.72+dfsg.1-1.3) ... Setting up libboost-program-options-dev:amd64 (1.83.0.2+b2) ... Setting up libx11-data (2:1.8.10-2) ... Setting up libsvtav1enc2:amd64 (2.2.1+dfsg-2) ... Setting up libepoxy0:amd64 (1.5.10-2) ... Setting up libboost-chrono1.83.0t64:amd64 (1.83.0-3.2+b1) ... Setting up libxcb-sync1:amd64 (1.17.0-2+b1) ... Setting up libjbig2dec0:amd64 (0.20-1+b3) ... 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Setting up libboost-graph1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libpsm2-2 (11.2.185-2.1) ... Setting up openmpi-common (5.0.5-6) ... Setting up fonts-lmodern (2.005-1) ... Setting up libboost-container1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libopenjp2-7:amd64 (2.5.0-2+b4) ... Setting up python3.13-minimal (3.13.0-2) ... Setting up libx11-6:amd64 (2:1.8.10-2) ... Setting up libthai-data (0.1.29-2) ... Setting up xorg-sgml-doctools (1:1.11-1.1) ... Setting up netbase (6.4) ... Setting up libabsl20230802:amd64 (20230802.1-4) ... Setting up libgts-0.7-5t64:amd64 (0.7.6+darcs121130-5.2+b1) ... Setting up sgml-base (1.31) ... Setting up libboost-type-erasure1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up cmake-data (3.31.1-1) ... Setting up librhash1:amd64 (1.4.5-1) ... Setting up libcdt5:amd64 (2.42.4-2+b1) ... Setting up libkrb5-3:amd64 (1.21.3-3) ... Setting up libcgraph6:amd64 (2.42.4-2+b1) ... Setting up libboost-dev:amd64 (1.83.0.2+b2) ... Setting up libevent-core-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libglu1-mesa:amd64 (9.0.2-1.1+b2) ... Setting up libwayland-egl1:amd64 (1.23.0-1+b1) ... Setting up libboost-system1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libpsm-infinipath1 (3.3+20.604758e7-6.3) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up libssh2-1t64:amd64 (1.11.1-1) ... Setting up libboost-math1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libopengl-dev:amd64 (1.7.0-1+b2) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up libcoordgen3:amd64 (3.0.2-1+b2) ... Setting up dbus-system-bus-common (1.14.10-6) ... useradd: Warning: missing or non-executable shell '/usr/sbin/nologin' Setting up libfido2-1:amd64 (1.15.0-1+b1) ... Setting up libde265-0:amd64 (1.0.15-1+b2) ... Setting up openssl (3.3.2-2) ... Setting up libinchi1.07 (1.07.1+dfsg-5) ... Setting up libdrm-common (2.4.123-1) ... Setting up libyuv0:amd64 (0.0.1897.20241115-1) ... Setting up libxcomposite1:amd64 (1:0.4.6-1) ... Setting up readline-common (8.2-5) ... Setting up libicu-dev:amd64 (72.1-5+b1) ... Setting up libxml2:amd64 (2.12.7+dfsg+really2.9.14-0.2+b1) ... Setting up xdg-utils (1.1.3-4.1) ... update-alternatives: using /usr/bin/xdg-open to provide /usr/bin/open (open) in auto mode Setting up dbus-bin (1.14.10-6) ... Setting up libbrotli-dev:amd64 (1.1.0-2+b6) ... Setting up libboost1.83-tools-dev (1.83.0-3.2+b1) ... Setting up libfmt10:amd64 (10.1.1+ds1-4) ... Setting up libsynctex2:amd64 (2024.20240313.70630+ds-5) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up libbz2-dev:amd64 (1.0.8-6) ... Setting up libxkbcommon0:amd64 (1.7.0-1) ... Setting up libpotrace0:amd64 (1.16-2+b2) ... Setting up libwayland-client0:amd64 (1.23.0-1+b1) ... Setting up libmaeparser-dev:amd64 (1.3.1-1+b2) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up libgfortran-14-dev:amd64 (14.2.0-8) ... Setting up x11proto-dev (2024.1-1) ... Setting up libfile-stripnondeterminism-perl (1.14.0-1) ... Setting up libxcb-dri3-0:amd64 (1.17.0-2+b1) ... Setting up libblkid-dev:amd64 (2.40.2-11) ... Setting up libllvm19:amd64 (1:19.1.3-2) ... Setting up libx11-xcb1:amd64 (2:1.8.10-2) ... Setting up libice6:amd64 (2:1.1.1-1) ... Setting up libinchi-dev (1.07.1+dfsg-5) ... Setting up libboost-wave1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up gettext (0.22.5-2) ... Setting up libboost-coroutine1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libxdamage1:amd64 (1:1.1.6-1+b2) ... Setting up libatk1.0-0t64:amd64 (2.54.0-1) ... Setting up libclang1-19 (1:19.1.3-2) ... Setting up libpdfbox-java (1:1.8.16-5) ... Setting up libxau-dev:amd64 (1:1.0.11-1) ... Setting up libboost-chrono1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxpm4:amd64 (1:3.5.17-1+b2) ... Setting up libpcre2-dev:amd64 (10.44-4) ... Setting up libxrender1:amd64 (1:0.9.10-1.1+b2) ... Setting up libice-dev:amd64 (2:1.1.1-1) ... Setting up libboost-math1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libtool (2.4.7-8) ... Setting up libgirepository-2.0-0:amd64 (2.82.2-3) ... Setting up libboost-chrono-dev:amd64 (1.83.0.2+b2) ... Setting up libselinux1-dev:amd64 (3.7-3+b1) ... Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libboost-log1.83.0 (1.83.0-3.2+b1) ... Setting up libboost-math-dev:amd64 (1.83.0.2+b2) ... Setting up libevent-openssl-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libboost-system-dev:amd64 (1.83.0.2+b2) ... Setting up libpng-dev:amd64 (1.6.44-2) ... Setting up libcommons-parent-java (56-1) ... Setting up libavahi-common3:amd64 (0.8-13+b3) ... Setting up libboost-serialization1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-locale1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libcloudproviders0:amd64 (0.3.6-1+b1) ... Setting up libcommons-logging-java (1.3.0-1) ... Setting up libxext6:amd64 (2:1.3.4-1+b2) ... Setting up libglib2.0-bin (2.82.2-3) ... Setting up libboost-test1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-url1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-tools-dev (1.83.0.2+b2) ... Setting up libboost-filesystem1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up dbus-daemon (1.14.10-6) ... Setting up libboost-exception-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-nowide-dev (1.83.0.2+b2) ... Setting up libldap-2.5-0:amd64 (2.5.18+dfsg-3+b1) ... Setting up libcolord2:amd64 (1.4.7-1+b2) ... Setting up gfortran-14-x86-64-linux-gnu (14.2.0-8) ... Setting up pkgconf:amd64 (1.8.1-4) ... Setting up libxxf86vm1:amd64 (1:1.1.4-1+b3) ... Setting up intltool-debian (0.35.0+20060710.6) ... Setting up libnuma-dev:amd64 (2.0.18-1+b1) ... Setting up libnl-route-3-200:amd64 (3.7.0-0.3+b1) ... Setting up libxnvctrl0:amd64 (535.171.04-1+b1) ... Setting up libboost-test-dev:amd64 (1.83.0.2+b2) ... Setting up libdconf1:amd64 (0.40.0-4+b3) ... Setting up dh-autoreconf (20) ... Setting up libltdl-dev:amd64 (2.4.7-8) ... Setting up libthai0:amd64 (0.1.29-2+b1) ... Setting up ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 146 added, 0 removed; done. Setting up libxdmcp-dev:amd64 (1:1.1.5-1) ... Setting up libxml2-dev:amd64 (2.12.7+dfsg+really2.9.14-0.2+b1) ... Setting up libjs-jquery-ui (1.13.2+dfsg-1) ... Setting up libboost-timer1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libptexenc1:amd64 (2024.20240313.70630+ds-5) ... Setting up libllvm17t64:amd64 (1:17.0.6-18) ... Setting up libfreetype6:amd64 (2.13.3+dfsg-1) ... Setting up libxfixes3:amd64 (1:6.0.0-2+b2) ... Setting up libboost-container1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-date-time1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up x11proto-core-dev (2024.1-1) ... Setting up dbus (1.14.10-6) ... Running in chroot, ignoring request. invoke-rc.d: policy-rc.d denied execution of start. Setting up shared-mime-info (2.4-5+b1) ... Setting up libxinerama1:amd64 (2:1.1.4-3+b2) ... Setting up libboost-numpy-dev (1.83.0.2+b2) ... Setting up libeigen3-dev (3.4.0-4) ... Setting up libgssapi-krb5-2:amd64 (1.21.3-3) ... Setting up libxrandr2:amd64 (2:1.5.4-1+b1) ... Setting up libboost-regex1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libgav1-1:amd64 (0.19.0-2+b2) ... Setting up libboost-random1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-serialization-dev:amd64 (1.83.0.2+b2) ... Setting up ucf (3.0043+nmu1) ... Setting up libboost-date-time-dev:amd64 (1.83.0.2+b2) ... Setting up libjs-sphinxdoc (7.4.7-4) ... Setting up libevent-extra-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libreadline8t64:amd64 (8.2-5) ... Setting up dh-strip-nondeterminism (1.14.0-1) ... Setting up libgvpr2:amd64 (2.42.4-2+b1) ... Setting up libdrm2:amd64 (2.4.123-1) ... Setting up libnl-3-dev:amd64 (3.7.0-0.3+b1) ... Setting up groff-base (1.23.0-5) ... Setting up libwayland-cursor0:amd64 (1.23.0-1+b1) ... Setting up xml-core (0.19) ... Setting up libpam-systemd:amd64 (257~rc2-3) ... Setting up libharfbuzz0b:amd64 (10.0.1-1) ... Setting up libgdk-pixbuf-2.0-0:amd64 (2.42.12+dfsg-1+b1) ... Setting up libboost-url-dev:amd64 (1.83.0.2+b2) ... Setting up libhwloc-dev:amd64 (2.11.2-1) ... Setting up libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3+b2) ... Setting up libcoordgen-dev:amd64 (3.0.2-1+b2) ... Setting up gfortran-14 (14.2.0-8) ... Setting up libboost-regex-dev:amd64 (1.83.0.2+b2) ... Setting up libsm6:amd64 (2:1.2.4-1) ... Setting up libarchive13t64:amd64 (3.7.4-1.1) ... Setting up libpython3.13-stdlib:amd64 (3.13.0-2) ... Setting up libavahi-client3:amd64 (0.8-13+b3) ... Setting up libmount-dev:amd64 (2.40.2-11) ... Setting up libboost-timer-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-filesystem-dev:amd64 (1.83.0.2+b2) ... Setting up libclang-cpp19 (1:19.1.3-2) ... Setting up libdrm-amdgpu1:amd64 (2.4.123-1) ... Setting up libboost-thread1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libpaper1:amd64 (1.1.29+b2) ... Creating config file /etc/papersize with new version Setting up gtk-update-icon-cache (4.16.5+ds-2) ... Setting up libibverbs1:amd64 (52.0-2+b1) ... Setting up libavif16:amd64 (1.1.1-1) ... Setting up libgio-2.0-dev:amd64 (2.82.2-3) ... Setting up girepository-tools:amd64 (2.82.2-3) ... Setting up libboost-json1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxcb1-dev:amd64 (1.17.0-2+b1) ... Setting up libboost-wave1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-locale1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxi6:amd64 (2:1.8.2-1) ... Setting up libcurl4t64:amd64 (8.11.0-1) ... Setting up libtirpc3t64:amd64 (1.3.4+ds-1.3+b1) ... Setting up ibverbs-providers:amd64 (52.0-2+b1) ... Setting up python3.13 (3.13.0-2) ... Setting up libsm-dev:amd64 (2:1.2.4-1) ... Setting up libdrm-radeon1:amd64 (2.4.123-1) ... Setting up libboost-iostreams1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up openssh-client (1:9.9p1-3) ... Setting up libxtst6:amd64 (2:1.2.3-1.1+b2) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up libxcursor1:amd64 (1:1.2.2-1+b1) ... Setting up libdrm-intel1:amd64 (2.4.123-1) ... Setting up libboost-type-erasure1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libx11-dev:amd64 (2:1.8.10-2) ... Setting up libboost-random-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-locale-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-wave-dev:amd64 (1.83.0.2+b2) ... Setting up libpaper-utils (1.1.29+b2) ... Setting up libboost-iostreams-dev:amd64 (1.83.0.2+b2) ... Setting up xfonts-utils (1:7.7+7) ... Setting up libhwloc-plugins:amd64 (2.11.2-1) ... Setting up man-db (2.13.0-1) ... Not building database; man-db/auto-update is not 'true'. Created symlink '/etc/systemd/system/timers.target.wants/man-db.timer' -> '/usr/lib/systemd/system/man-db.timer'. Setting up libboost-graph1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-container-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-type-erasure-dev:amd64 (1.83.0.2+b2) ... Setting up libfreetype-dev:amd64 (2.13.3+dfsg-1) ... Setting up libboost-context1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up tex-common (6.18) ... update-language: texlive-base not installed and configured, doing nothing! Setting up libnl-route-3-dev:amd64 (3.7.0-0.3+b1) ... Setting up libboost-coroutine1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxcb-shm0-dev:amd64 (1.17.0-2+b1) ... Setting up dbus-user-session (1.14.10-6) ... Setting up doxygen (1.9.8+ds-2+b3) ... Setting up adwaita-icon-theme (47.0-2) ... update-alternatives: using /usr/share/icons/Adwaita/cursor.theme to provide /usr/share/icons/default/index.theme (x-cursor-theme) in auto mode Setting up libboost-fiber1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libnotify4:amd64 (0.8.3-1+b2) ... Setting up libatspi2.0-0t64:amd64 (2.54.0-1) ... Setting up libraqm0:amd64 (0.10.1-1+b2) ... Setting up sphinx-common (7.4.7-4) ... Setting up libxt6t64:amd64 (1:1.2.1-1.2+b1) ... Setting up libevent-dev (2.1.12-stable-10+b1) ... Setting up libxcb-render0-dev:amd64 (1.17.0-2+b1) ... Setting up libpmix2t64:amd64 (5.0.4-1) ... Setting up libxext-dev:amd64 (2:1.3.4-1+b2) ... Setting up libnsl2:amd64 (1.3.0-3+b3) ... Setting up cmake (3.31.1-1) ... Setting up librdmacm1t64:amd64 (52.0-2+b1) ... Setting up libboost-coroutine-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-log1.83-dev (1.83.0-3.2+b1) ... Setting up libboost-json-dev:amd64 (1.83.0.2+b2) ... Setting up libwxbase3.2-1t64:amd64 (3.2.6+dfsg-2) ... Setting up libxrender-dev:amd64 (1:0.9.10-1.1+b2) ... Setting up libboost-log-dev (1.83.0.2+b2) ... Setting up libcups2t64:amd64 (2.4.10-2) ... Setting up libhsakmt1:amd64 (6.1.2+ds-1) ... Setting up libboost-thread-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-fiber-dev:amd64 (1.83.0.2+b2) ... Setting up libatk-bridge2.0-0t64:amd64 (2.54.0-1) ... Setting up libfabric1:amd64 (1.17.0-3.1) ... Setting up wx-common (3.2.6+dfsg-2) ... Setting up libboost-graph-dev:amd64 (1.83.0.2+b2) ... Setting up mesa-libgallium:amd64 (24.2.7-1) ... Setting up libxmu6:amd64 (2:1.1.3-3+b3) ... Setting up libpython3.12-stdlib:amd64 (3.12.7-3) ... Setting up libgbm1:amd64 (24.2.7-1) ... Setting up preview-latex-style (13.2-1) ... Setting up python3.12 (3.12.7-3) ... Setting up libgl1-mesa-dri:amd64 (24.2.7-1) ... Setting up debhelper (13.20) ... Setting up dconf-service (0.40.0-4+b3) ... Setting up libxaw7:amd64 (2:1.0.16-1) ... Setting up libboost-context-dev:amd64 (1.83.0.2+b2) ... Setting up fonts-urw-base35 (20200910-8) ... Setting up libibverbs-dev:amd64 (52.0-2+b1) ... Setting up libpython3.12t64:amd64 (3.12.7-3) ... Setting up libhsa-runtime64-1:amd64 (6.1.2-2) ... Setting up libpython3-stdlib:amd64 (3.12.7-1) ... Setting up libgs10-common (10.04.0~dfsg-1) ... Setting up libglx-mesa0:amd64 (24.2.7-1) ... Setting up libglx0:amd64 (1.7.0-1+b2) ... Setting up dconf-gsettings-backend:amd64 (0.40.0-4+b3) ... Setting up fontconfig-config (2.15.0-1.1+b1) ... Setting up python3 (3.12.7-1) ... Setting up libpython3.12-dev:amd64 (3.12.7-3) ... Setting up python3-zipp (3.21.0-1) ... Setting up python3-autocommand (2.2.2-3) ... Setting up python3-markupsafe (2.1.5-1+b2) ... Setting up python3-roman (4.2-1) ... Setting up python3-jinja2 (3.1.3-1) ... Setting up python3-packaging (24.2-1) ... Setting up libgl1:amd64 (1.7.0-1+b2) ... Setting up libamdhip64-5 (5.7.1-5) ... Setting up python3-certifi (2024.8.30+dfsg-1) ... Setting up python3-snowballstemmer (2.2.0-4) ... Setting up python3-idna (3.8-2) ... Setting up python3.12-dev (3.12.7-3) ... Setting up python3-typing-extensions (4.12.2-2) ... Setting up python3-urllib3 (2.0.7-2) ... Setting up libglx-dev:amd64 (1.7.0-1+b2) ... Setting up libfontconfig1:amd64 (2.15.0-1.1+b1) ... Setting up libgl-dev:amd64 (1.7.0-1+b2) ... Setting up libgtk-3-common (3.24.43-4) ... Setting up python3-imagesize (1.4.1-1) ... Setting up libgs10:amd64 (10.04.0~dfsg-1) ... Setting up python3-more-itertools (10.5.0-1) ... Setting up fontconfig (2.15.0-1.1+b1) ... Regenerating fonts cache... done. Setting up libucx0:amd64 (1.17.0+ds-3) ... Setting up libgio-2.0-dev-bin (2.82.2-3) ... Setting up libpython3-dev:amd64 (3.12.7-1) ... Setting up python3-jaraco.functools (4.1.0-1) ... Setting up python3-jaraco.context (6.0.0-1) ... Setting up libfontconfig-dev:amd64 (2.15.0-1.1+b1) ... Setting up python3-defusedxml (0.7.1-2) ... Setting up python3-charset-normalizer (3.4.0-1+b1) ... Setting up python3-alabaster (0.7.16-0.1) ... Setting up libpango-1.0-0:amd64 (1.54.0+ds-3) ... Setting up python3-typeguard (4.4.1-1) ... Setting up python3-all (3.12.7-1) ... Setting up ghostscript (10.04.0~dfsg-1) ... Setting up libcairo2:amd64 (1.18.2-2) ... Setting up python3-inflect (7.3.1-2) ... Setting up python3-jaraco.text (4.0.0-1) ... Setting up python3-dev (3.12.7-1) ... Setting up libboost-python1.83-dev (1.83.0-3.2+b1) ... Setting up libglu1-mesa-dev:amd64 (9.0.2-1.1+b2) ... Setting up libopenmpi3t64:amd64 (5.0.5-6) ... Setting up texlive-binaries (2024.20240313.70630+ds-5) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Setting up libcairo-gobject2:amd64 (1.18.2-2) ... Setting up libpangoft2-1.0-0:amd64 (1.54.0+ds-3) ... Setting up libboost-mpi1.83.0 (1.83.0-3.2+b1) ... Setting up texlive-base (2024.20241115-1) ... tl-paper: setting paper size for dvips to a4: /var/lib/texmf/dvips/config/config-paper.ps tl-paper: setting paper size for dvipdfmx to a4: /var/lib/texmf/dvipdfmx/dvipdfmx-paper.cfg tl-paper: setting paper size for xdvi to a4: /var/lib/texmf/xdvi/XDvi-paper tl-paper: setting paper size for pdftex to a4: /var/lib/texmf/tex/generic/tex-ini-files/pdftexconfig.tex Setting up openmpi-bin (5.0.5-6) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.openmpi.1.gz (of link group mpirun) doesn't exist update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up libpangocairo-1.0-0:amd64 (1.54.0+ds-3) ... Setting up python3-pkg-resources (75.2.0-1) ... Setting up libcairo-script-interpreter2:amd64 (1.18.2-2) ... Setting up libglib2.0-dev-bin (2.82.2-3) ... Setting up python3-setuptools (75.2.0-1) ... Setting up libboost-graph-parallel1.83.0 (1.83.0-3.2+b1) ... Setting up python3-babel (2.16.0-1) ... update-alternatives: using /usr/bin/pybabel-python3 to provide /usr/bin/pybabel (pybabel) in auto mode Setting up mpi-default-bin (1.17) ... Setting up libboost-python-dev (1.83.0.2+b2) ... Setting up python3-pygments (2.18.0+dfsg-1) ... Setting up python3-chardet (5.2.0+dfsg-1) ... Setting up libglib2.0-dev:amd64 (2.82.2-3) ... Setting up texlive-latex-base (2024.20241115-1) ... Setting up texlive-latex-recommended (2024.20241115-1) ... Setting up libgtk-3-0t64:amd64 (3.24.43-4) ... Setting up python3-requests (2.32.3+dfsg-1) ... Setting up texlive-pictures (2024.20241115-1) ... Setting up libcairo2-dev:amd64 (1.18.2-2) ... Setting up libboost-graph-parallel1.83-dev (1.83.0-3.2+b1) ... Setting up libwxgtk3.2-1t64:amd64 (3.2.6+dfsg-2) ... Setting up dh-python (6.20241024) ... Setting up libwxgtk-gl3.2-1t64:amd64 (3.2.6+dfsg-2) ... Setting up libboost-mpi-python1.83.0 (1.83.0-3.2+b1) ... Setting up texlive-latex-extra (2024.20241115-1) ... Setting up libwxgtk3.2-dev:amd64 (3.2.6+dfsg-2) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/wx/config/gtk3-unicode-3.2 to provide /usr/bin/wx-config (wx-config) in auto mode Setting up libboost-graph-parallel-dev (1.83.0.2+b2) ... Setting up libheif-plugin-libde265:amd64 (1.19.3-1) ... Setting up libheif1:amd64 (1.19.3-1) ... Setting up libgd3:amd64 (2.3.3-12+b1) ... Setting up libgvc6 (2.42.4-2+b1) ... Setting up libheif-plugin-dav1d:amd64 (1.19.3-1) ... Setting up graphviz (2.42.4-2+b1) ... Processing triggers for libc-bin (2.40-4) ... Processing triggers for systemd (257~rc2-3) ... Processing triggers for sgml-base (1.31) ... Setting up docutils-common (0.21.2+dfsg-2) ... Processing triggers for sgml-base (1.31) ... Setting up python3-docutils (0.21.2+dfsg-2) ... Setting up python3-sphinx (7.4.7-4) ... Setting up libpmix-dev:amd64 (5.0.4-1) ... Setting up libopenmpi-dev:amd64 (5.0.5-6) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openmpi/include to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Setting up mpi-default-dev (1.17) ... Setting up libboost-mpi1.83-dev (1.83.0-3.2+b1) ... Setting up libboost-mpi-dev (1.83.0.2+b2) ... Setting up libboost-mpi-python1.83-dev (1.83.0-3.2+b1) ... Setting up libboost-mpi-python-dev (1.83.0.2+b2) ... Setting up libboost-all-dev (1.83.0.2+b2) ... Processing triggers for ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Processing triggers for tex-common (6.18) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Building format(s) --all. This may take some time... done. Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps I: Building the package I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-11_source.changes dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-11 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Andrius Merkys dpkg-source --before-build . dpkg-buildpackage: info: host architecture amd64 debian/rules clean dh clean --with=python3 --builddirectory=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir dh_auto_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_autoreconf_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules binary dh binary --with=python3 --builddirectory=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir dh_update_autotools_config -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_autoreconf -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_configure make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_configure -- -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/x86_64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON cd builddir && DEB_PYTHON_INSTALL_LAYOUT=deb PKG_CONFIG=/usr/bin/pkg-config cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DFETCHCONTENT_FULLY_DISCONNECTED=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run -DCMAKE_SKIP_INSTALL_ALL_DEPENDENCY=ON "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/x86_64-linux-gnu -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/x86_64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON .. CMake Deprecation Warning at CMakeLists.txt:3 (cmake_minimum_required): Compatibility with CMake < 3.10 will be removed from a future version of CMake. Update the VERSION argument value. Or, use the ... syntax to tell CMake that the project requires at least but has been updated to work with policies introduced by or earlier. -- The C compiler identification is GNU 14.2.0 -- The CXX compiler identification is GNU 14.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done CMake Deprecation Warning at CMakeLists.txt:14 (cmake_policy): The OLD behavior for policy CMP0042 will be removed from a future version of CMake. The cmake-policies(7) manual explains that the OLD behaviors of all policies are deprecated and that a policy should be set to OLD only under specific short-term circumstances. Projects should be ported to the NEW behavior and not rely on setting a policy to OLD. CMake Warning (dev) at /usr/share/cmake-3.31/Modules/FindPackageHandleStandardArgs.cmake:441 (message): The package name passed to `find_package_handle_standard_args` (INCHI) does not match the name of the calling package (Inchi). This can lead to problems in calling code that expects `find_package` result variables (e.g., `_FOUND`) to follow a certain pattern. Call Stack (most recent call first): cmake/modules/FindInchi.cmake:19 (find_package_handle_standard_args) CMakeLists.txt:145 (find_package) This warning is for project developers. Use -Wno-dev to suppress it. -- Found INCHI: /usr/lib/x86_64-linux-gnu/libinchi.so -- Found LibXml2: /usr/lib/x86_64-linux-gnu/libxml2.so (found version "2.9.14") -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.3.1") -- Found wxWidgets: -L/usr/lib/x86_64-linux-gnu;-pthread;;;-lwx_baseu-3.2;-lwx_gtk3u_core-3.2 (found version "3.2.6") -- Looking for conio.h -- Looking for conio.h - not found -- Looking for sys/time.h -- Looking for sys/time.h - found -- Looking for time.h -- Looking for time.h - found -- Looking for strings.h -- Looking for strings.h - found -- Looking for rpc/xdr.h -- Looking for rpc/xdr.h - not found -- Looking for regex.h -- Looking for regex.h - found -- Looking for C++ include sstream -- Looking for C++ include sstream - found -- Looking for rint -- Looking for rint - not found -- Looking for snprintf -- Looking for snprintf - found -- Looking for sranddev -- Looking for sranddev - not found -- Looking for strcasecmp -- Looking for strcasecmp - found -- Looking for strncasecmp -- Looking for strncasecmp - found -- Looking for dlopen in dl -- Looking for dlopen in dl - found -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of clock_t -- Check size of clock_t - done -- Performing Test SCANDIR_NEEDS_CONST -- Performing Test SCANDIR_NEEDS_CONST - Failed -- Performing Test HAVE_GCC_VISIBILITY -- Performing Test HAVE_GCC_VISIBILITY - Success CMake Warning (dev) at CMakeLists.txt:299 (exec_program): Policy CMP0153 is not set: The exec_program command should not be called. Run "cmake --help-policy CMP0153" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Use execute_process() instead. This warning is for project developers. Use -Wno-dev to suppress it. -- Checking available shared pointer... -- Performing Test HAVE_STD_SHARED_PTR -- Performing Test HAVE_STD_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR -- Performing Test HAVE_STD_TR1_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER - Success -- Use std::tr1::shared_ptr in tr1/memory CMake Warning (dev) at CMakeLists.txt:358 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: program_options iostreams -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Found Eigen3: /usr/include/eigen3 (Required is at least version "2.91.0") CMake Warning (dev) at CMakeLists.txt:473 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: filesystem iostreams unit_test_framework -- maeparser include dir set as '/usr/include' -- maeparser libraries set as '/usr/lib/x86_64-linux-gnu/libmaeparser.so' -- Maestro formats will be supported. Using MaeParser libraries at /usr/lib/x86_64-linux-gnu/libmaeparser.so. -- coordgen include dir set as /usr/include -- coordgen libraries set as '/usr/lib/x86_64-linux-gnu/libcoordgen.so' -- coordgen templates file set as '/usr/share/coordgen/templates.mae' -- Coordinate generation with Coordgen will be supported. Using Coordgen libraries at /usr/lib/x86_64-linux-gnu/libcoordgen.so. -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found RapidJSON: /usr/include (found suitable version "1.1.0", minimum required is "1.1.0") -- JSON formats will be supported. Using RapidJSON 1.1.0 at /usr/include -- Checking for module 'cairo' -- Found cairo, version 1.18.2 -- Found Cairo: /usr/lib/x86_64-linux-gnu/libcairo.so -- Cairo found. PNG output will be supported. -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot CMake Warning (dev) at src/CMakeLists.txt:6 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found suitable version "1.83.0", minimum required is "1.45.0") found components: system -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE CMake Warning (dev) at tools/CMakeLists.txt:6 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: program_options iostreams -- Looking for getopt -- Looking for getopt - found -- Attempting to build the GUI -- wxWidgets found => GUI will be built CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Call Stack (most recent call first): test/CMakeLists.txt:226 (include) This warning is for project developers. Use -Wno-dev to suppress it. -- Found PythonInterp: /usr/bin/python3 (found version "3.12.7") CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Call Stack (most recent call first): test/CMakeLists.txt:250 (include) This warning is for project developers. Use -Wno-dev to suppress it. CMake Deprecation Warning at scripts/CMakeLists.txt:1 (cmake_minimum_required): Compatibility with CMake < 3.10 will be removed from a future version of CMake. Update the VERSION argument value. Or, use the ... syntax to tell CMake that the project requires at least but has been updated to work with policies introduced by or earlier. -- Found SWIG: /usr/bin/swig (found version "4.2.1") -- Found SWIG: /usr/bin/swig (found suitable version "4.2.1", minimum required is "2.0") CMake Warning (dev) at scripts/CMakeLists.txt:41 (find_package): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. CMake Warning (dev) at scripts/CMakeLists.txt:50 (find_package): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found PythonLibs: /usr/lib/x86_64-linux-gnu/libpython3.12.so (found version "3.12.7") -- Python bindings will be compiled -- Found Perl: /usr/bin/perl (found version "5.40.0") -- Found PerlLibs: /usr/lib/x86_64-linux-gnu/libperl.so.5.40 (found version "5.40.0") -- Perl bindings will be compiled -- Configuring done (8.5s) -- Generating done (0.6s) CMake Warning: Manually-specified variables were not used by the project: CMAKE_EXPORT_NO_PACKAGE_REGISTRY CMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY FETCHCONTENT_FULLY_DISCONNECTED OBPERL_INSTALLDIRS -- Build files have been written to: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' debian/rules override_dh_auto_build make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_build cd builddir && make -j20 "INSTALL=install --strip-program=true" VERBOSE=1 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/reproducible-path/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/descriptor.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o cd 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/atom.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/base.cpp.o -MF CMakeFiles/openbabel.dir/base.cpp.o.d -o CMakeFiles/openbabel.dir/base.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/base.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bitvec.cpp.o -MF CMakeFiles/openbabel.dir/bitvec.cpp.o.d -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bitvec.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bond.cpp.o -MF CMakeFiles/openbabel.dir/bond.cpp.o.d -o CMakeFiles/openbabel.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bond.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/chargemodel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/builder.cpp.o -MF CMakeFiles/openbabel.dir/builder.cpp.o.d -o CMakeFiles/openbabel.dir/builder.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/canon.cpp.o -MF CMakeFiles/openbabel.dir/canon.cpp.o.d -o CMakeFiles/openbabel.dir/canon.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/canon.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/descriptor.cpp.o -MF CMakeFiles/openbabel.dir/descriptor.cpp.o.d -o CMakeFiles/openbabel.dir/descriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/elements.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/data_utilities.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chargemodel.cpp.o -MF CMakeFiles/openbabel.dir/chargemodel.cpp.o.d -o CMakeFiles/openbabel.dir/chargemodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/generic.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/data_utilities.cpp.o -MF CMakeFiles/openbabel.dir/data_utilities.cpp.o.d -o CMakeFiles/openbabel.dir/data_utilities.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data_utilities.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data.cpp.o [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/graphsym.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/data.cpp.o -MF CMakeFiles/openbabel.dir/data.cpp.o.d -o CMakeFiles/openbabel.dir/data.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/generic.cpp.o -MF CMakeFiles/openbabel.dir/generic.cpp.o.d -o CMakeFiles/openbabel.dir/generic.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bondtyper.cpp.o -MF CMakeFiles/openbabel.dir/bondtyper.cpp.o.d -o CMakeFiles/openbabel.dir/bondtyper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bondtyper.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/grid.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chains.cpp.o -MF CMakeFiles/openbabel.dir/chains.cpp.o.d -o CMakeFiles/openbabel.dir/chains.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chains.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -MF CMakeFiles/openbabel.dir/fingerprint.cpp.o.d -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/graphsym.cpp.o -MF CMakeFiles/openbabel.dir/graphsym.cpp.o.d -o CMakeFiles/openbabel.dir/graphsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/graphsym.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/grid.cpp.o -MF CMakeFiles/openbabel.dir/grid.cpp.o.d -o CMakeFiles/openbabel.dir/grid.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/set:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -MF CMakeFiles/openbabel.dir/isomorphism.cpp.o.d -o CMakeFiles/openbabel.dir/isomorphism.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/isomorphism.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/griddata.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/kekulize.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/kekulize.cpp.o -MF CMakeFiles/openbabel.dir/kekulize.cpp.o.d -o CMakeFiles/openbabel.dir/kekulize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/kekulize.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/locale.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/locale.cpp.o -MF CMakeFiles/openbabel.dir/locale.cpp.o.d -o CMakeFiles/openbabel.dir/locale.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/locale.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/builder.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/matrix.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/matrix.cpp.o -MF CMakeFiles/openbabel.dir/matrix.cpp.o.d -o CMakeFiles/openbabel.dir/matrix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/matrix.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -MF CMakeFiles/openbabel.dir/mcdlutil.cpp.o.d -o CMakeFiles/openbabel.dir/mcdlutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/molchrg.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/molchrg.cpp.o -MF CMakeFiles/openbabel.dir/molchrg.cpp.o.d -o CMakeFiles/openbabel.dir/molchrg.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/molchrg.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obconversion.cpp.o -MF CMakeFiles/openbabel.dir/obconversion.cpp.o.d -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obiter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:48: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:37: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/op.cpp.o -MF CMakeFiles/openbabel.dir/op.cpp.o.d -o CMakeFiles/openbabel.dir/op.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/parsmart.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/patty.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/phmodel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/pointgroup.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/query.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/query.cpp.o -MF CMakeFiles/openbabel.dir/query.cpp.o.d -o CMakeFiles/openbabel.dir/query.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rand.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rand.cpp.o -MF CMakeFiles/openbabel.dir/rand.cpp.o.d -o CMakeFiles/openbabel.dir/rand.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rand.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER 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src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ring.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotamer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotor.cpp.o -MF CMakeFiles/openbabel.dir/rotor.cpp.o.d -o CMakeFiles/openbabel.dir/rotor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotor.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/bond.h:31, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/query.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/spectrophore.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/spectrophore.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tautomer.cpp.o -MF CMakeFiles/openbabel.dir/tautomer.cpp.o.d -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/typer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/confsearch.cpp.o -MF CMakeFiles/openbabel.dir/confsearch.cpp.o.d -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/conformersearch.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/transform3d.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/vector3.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/align.cpp.o -MF CMakeFiles/openbabel.dir/math/align.cpp.o.d -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o.d 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-D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/squareplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -MF CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/cistrans.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetrahedral.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o -MF CMakeFiles/openbabel.dir/stereo/perception.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/facade.cpp [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::StereoRefToImplicit(OBMol&, OBStereo::Ref)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:16: warning: 'template class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ^~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435, from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/stereo.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetrahedral.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:26: /usr/include/c++/14/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:88: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = long unsigned int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::ImplicitRefToStereo(OBMol&, OBStereo::Ref, OBStereo::Ref)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:3005:16: warning: 'template class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ^~~~~~~~~ /usr/include/c++/14/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:3005:93: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = long unsigned int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 15%] Linking CXX shared library ../lib/x86_64-linux-gnu/libopenbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/openbabel.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/openbabel.dir/link.d -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -Wl,-soname,libopenbabel.so.7 -o ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 CMakeFiles/openbabel.dir/alias.cpp.o CMakeFiles/openbabel.dir/atom.cpp.o CMakeFiles/openbabel.dir/base.cpp.o CMakeFiles/openbabel.dir/bitvec.cpp.o CMakeFiles/openbabel.dir/bond.cpp.o CMakeFiles/openbabel.dir/bondtyper.cpp.o 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp [ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp [ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS 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src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 17%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 17%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp [ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o [ 18%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o [ 19%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp [ 18%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp [ 19%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp [ 19%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp [ 19%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp [ 19%] Linking CXX shared module ../../lib/x86_64-linux-gnu/copyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/copyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 19%] Built target copyformat make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 19%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp [ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp [ 20%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp [ 20%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molreport.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/molreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 20%] Built target molreport make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 20%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp [ 20%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 20%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp [ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 21%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp [ 22%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nulformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 [ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:70: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:29: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:35: warning: '%+d' directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~~~ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 3 and 7 bytes into a destination of size 3 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/nulformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 23%] Built target nulformat make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 23%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MNAformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 [ 23%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" [ 23%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_fingerprints.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 23%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 23%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_fingerprints.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/MNAformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 23%] Built target plugin_fingerprints make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend [ 23%] Built target MNAformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 23%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp [ 24%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 24%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_descriptors.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 [ 24%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_descriptors.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 24%] Built target plugin_descriptors make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 25%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:587:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 587 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp:34: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/titleformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/asciiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/titleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 26%] Built target titleformat make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[4]: Entering directory 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Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Built target asciiformat make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/painterformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mol2format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp [ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/textformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 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-Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 27%] Built target textformat [ 27%] Built target painterformat make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mol2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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-Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build [ 27%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 27%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp [ 27%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/reportformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 [ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp [ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pngformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/reportformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 28%] Built target reportformat make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/confabreport.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 [ 28%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pngformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/iomanip:42, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 28%] Built target pngformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake "--color=" [ 28%] Built target pdbformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/confabreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 28%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp [ 28%] Built target confabreport make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 29%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp [ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/svgformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake "--color=" [ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 29%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/svgformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 29%] Built target svgformat make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/povrayformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 [ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp [ 30%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/povrayformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 30%] Built target povrayformat make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 30%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acesformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/inchiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/functional:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 30%] Built target acesformat make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp: In member function 'virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:668:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 668 | bind2nd(less_equal(), 0)) || | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:671:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 671 | bind2nd(greater(), MxBond)) || | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:674:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 674 | bind2nd(less(), 0)) || | ~~~~~~~^~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:677:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 677 | bind2nd(greater(), Natoms))) | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 31%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/inchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp [ 31%] Linking CXX shared module ../../lib/x86_64-linux-gnu/daltonformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 [ 31%] Built target inchiformat make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/daltonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 31%] Built target daltonformat make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 32%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp [ 33%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/castepformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 [ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/castepformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 33%] Built target castepformat make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/abinitformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 [ 33%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dmolformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/abinitformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/aoforceformat.so [ 34%] Built target abinitformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/dmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhiaimsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 [ 34%] Built target dmolformat make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend [ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/aoforceformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 34%] Built target aoforceformat make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 35%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fhiaimsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 35%] Built target fhiaimsformat make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crystal09format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crystal09format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Built target crystal09format make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake "--color=" /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 2865 | snprintf(tcount, 10, "%d", hcount); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 2857 | snprintf(tcount, 10, "%d", i); | ^ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/adfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/adfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Built target adfformat make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp [ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/hinformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 38%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausszmatformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/hinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 38%] Built target hinformat make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausszmatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 38%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp [ 38%] Built target gausszmatformat make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend [ 39%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 39%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp [ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/jaguarformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 [ 39%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp [ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fchkformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/jaguarformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fchkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gulpformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 [ 39%] Built target fchkformat make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 39%] Built target jaguarformat [ 39%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 39%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gulpformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp [ 40%] Built target gulpformat make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdlformat.so [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pwscfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molproformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 535 | std::bind2nd(std::not_equal_to(), 0.0)); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:589:36: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = divides; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 589 | std::bind2nd(std::divides(), max / 100.0)); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/molproformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mdlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target molproformat [ 40%] Built target mdlformat make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pwscfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target pwscfformat make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp [ 40%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausscubeformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/turbomoleformat.so In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/turbomoleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target turbomoleformat make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausscubeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Built target gausscubeformat make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xsfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 [ 41%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xsfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp [ 41%] Built target xsfformat make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp [ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/zindoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smilesformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 [ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/qchemformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 42%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_forcefields.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/zindoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 42%] Built target zindoformat make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake "--color=" [ 42%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/smilesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 42%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 42%] Built target smilesformat make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/qchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp [ 43%] Built target qchemformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp [ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessformat.so In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/APIInterface.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_forcefields.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target plugin_forcefields make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target gamessformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 44%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/APIInterface.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 45%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mopacformat.so [ 45%] Built target APIInterface cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake "--color=" [ 45%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp [ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/siestaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 [ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/CSRformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 [ 46%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mopacformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/CSRformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 46%] Built target CSRformat make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/siestaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 47%] Built target mopacformat make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" [ 47%] Built target siestaformat make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/alchemyformat.so [ 49%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/PQSformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gaussformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/amberformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/balstformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 [ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nwchemformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/alchemyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 50%] Built target alchemyformat make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/amberformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread 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../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 50%] Built target gaussformat [ 50%] Built target amberformat make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg 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/usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake "--color=" [ 51%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o [ 51%] Built target acrformat make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 51%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp [ 51%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/nwchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/balstformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 51%] Built target nwchemformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend [ 51%] Built target balstformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake "--color=" [ 51%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp [ 51%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 51%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp [ 51%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/boxformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/boxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/bgfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 51%] Built target boxformat make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/vaspformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacaoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/bgfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/vaspformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Built target vaspformat make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Built target bgfformat make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend [ 52%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake "--color=" [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacheformat.so [ 52%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacaoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Built target cacaoformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake "--color=" [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/orcaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemtoolformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 [ 52%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cccformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacheformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chem3dformat.so [ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/carformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 [ 53%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o [ 53%] Built target cacheformat make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/orcaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemtoolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cccformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp [ 53%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build [ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessukformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 [ 53%] Built target chemtoolformat make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend [ 53%] Built target cccformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend [ 54%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 32 | struct Order : public std::binary_function, std::pair, bool> | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 54%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o [ 54%] Built target orcaformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" [ 54%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 54%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/carformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 54%] Linking CXX shared module ../../lib/x86_64-linux-gnu/maeformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chem3dformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessukformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 54%] Built target chem3dformat make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 54%] Built target carformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake "--color=" [ 54%] Built target gamessukformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 55%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawct.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 [ 56%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp [ 56%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 56%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/maeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawct.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 56%] Built target maeformat make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend [ 56%] Built target chemdrawct make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp [ 57%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crkformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cssrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 [ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/featformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 [ 59%] Built target crkformat make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cssrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fhformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Built target cssrformat [ 59%] Built target fhformat [ 59%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/featformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Built target featformat make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fingerprintformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 [ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/freefracformat.so [ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gromos96format.so [ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fpsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fingerprintformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp [ 61%] Built target fingerprintformat make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake "--color=" [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/ghemicalformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cofformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 61%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fpsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gromos96format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Built target fpsformat make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Built target gromos96format make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend [ 61%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/freefracformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/ghemicalformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cofformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Built target fastaformat make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend [ 61%] Built target ghemicalformat [ 61%] Built target cofformat make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Built target freefracformat make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/exyzformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 [ 61%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o [ 61%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp [ 61%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastsearchformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/exyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Built target exyzformat make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastsearchformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Built target fastsearchformat make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake "--color=" [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MCDLformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp [ 62%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/MCDLformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Built target MCDLformat make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake "--color=" [ 62%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpqcformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpdformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmodformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dlpolyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msmsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpqcformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 63%] Built target mpqcformat make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mmodformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp [ 63%] Built target mmodformat make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/dlpolyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 63%] Built target mpdformat [ 63%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" [ 63%] Built target dlpolyformat make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msmsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 64%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Built target msmsformat make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake "--color=" [ 64%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/groformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Built target msiformat make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/groformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Built target groformat make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake "--color=" [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/outformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/opendxformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/outformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Built target outformat make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/opendxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp [ 65%] Built target opendxformat make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pcmodelformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pointcloudformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lmpdatformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^~~~ ~~~ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/shelxformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/posformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lmpdatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 65%] Built target lmpdatformat make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pcmodelformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Built target pcmodelformat [ 65%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pointcloudformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 66%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lpmdformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/shelxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:15: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:60: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 66%] Built target pointcloudformat make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake "--color=" [ 67%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o [ 67%] Built target shelxformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend [ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/moldenformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 67%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/posformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 68%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp [ 68%] Built target posformat make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lpmdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 68%] Built target lpmdformat make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/moldenformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Built target moldenformat make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cifformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake "--color=" [ 69%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_ops.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmcifformat.so /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdffformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 [ 69%] Built target cifformat make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=] 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:15: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 12 bytes into a destination of size 4 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/stlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 [ 69%] Built target mmcifformat make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_ops.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 [ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pqrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/yasaraformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 [ 70%] Built target mdffformat [ 70%] Built target plugin_ops make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/stlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rsmiformat.dir/build.make 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/usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/tinkerformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 [ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/thermoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 [ 72%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xedformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/viewmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Built target xedformat make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake "--color=" [ 72%] Built target viewmolformat make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/unichemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pqrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/yasaraformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xyzformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 [ 72%] Built target pqrformat [ 72%] Built target yasaraformat make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 74%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o [ 74%] Built target unichemformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 74%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/tinkerformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/thermoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 74%] Built target thermoformat make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend [ 74%] Built target tinkerformat make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rxnformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build [ 75%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o [ 75%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp [ 75%] Built target xyzformat make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake "--color=" [ 75%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:51: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:417:55: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 417 | cout << "Open Babel " << BABEL_VERSION << " -- " << __DATE__ << " -- " | ^~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rxnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Built target rxnformat make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/map:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/map:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 76%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp [ 76%] Linking CXX executable ../bin/obabel cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 [ 76%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smileyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obabel.dir/link.d CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Built target obabel make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp [ 76%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp [ 76%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp [ 76%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp [ 77%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rinchiformat.so cd 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 78%] Linking CXX executable ../bin/obconformer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 [ 78%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rinchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 78%] Built target rinchiformat make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake "--color=" /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obenergy.dir/link.d CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 78%] Built target obenergy [ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbqtformat.so make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obconformer.dir/link.d CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 79%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp [ 79%] Built target obconformer make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend [ 79%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp [ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rsmiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 [ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/wlnformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbqtformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Built target pdbqtformat make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:37: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:30: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rsmiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawcdx.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 [ 80%] Built target rsmiformat make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/wlnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Built target wlnformat make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 81%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp [ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawcdx.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 81%] Built target chemdrawcdx make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend [ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/png2format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 81%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp [ 81%] Linking CXX executable ../bin/obminimize cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/png2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cdxmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 82%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchem.so [ 82%] Built target png2format cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake "--color=" [ 82%] Linking CXX executable ../bin/obfitall cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 [ 82%] Built target xmlformat make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 82%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:38: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cdxmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obminimize.dir/link.d CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 82%] Linking CXX executable ../bin/obgen [ 82%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 [ 82%] Linking CXX executable ../bin/obfit [ 82%] Built target obminimize cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 82%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp [ 82%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp [ 82%] Linking CXX executable ../bin/obprobe cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 [ 83%] Linking CXX executable ../bin/obprop [ 83%] Linking CXX executable ../bin/obmm cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obfitall.dir/link.d CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 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../bin/obgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Built target obfit make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend [ 84%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp [ 84%] Built target obgen make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obmm.dir/link.d CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp [ 84%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp [ 84%] Built target obmm [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obprobe.dir/link.d CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obprop.dir/link.d CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Built target obprobe make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake "--color=" [ 84%] Linking CXX executable ../bin/obrotate cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp [ 84%] Built target obprop make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake "--color=" /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obsym.dir/link.d CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp [ 84%] Built target obsym In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:10: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:1: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 85%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrotate.dir/link.d CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 85%] Linking CXX executable ../bin/obrotamer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 [ 85%] Linking CXX executable ../bin/obtautomer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:31: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 85%] Built target obrotate make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 85%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp [ 85%] Linking CXX executable ../bin/obthermo cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 [ 85%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrotamer.dir/link.d CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obtautomer.dir/link.d CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obthermo.dir/link.d CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 85%] Built target obrotamer make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend [ 85%] Built target obtautomer [ 85%] Built target obthermo [ 86%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp [ 86%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 86%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 86%] Linking CXX executable ../bin/obgrep cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp [ 86%] Linking CXX executable ../bin/obdistgen cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgrep.dir/link.d CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 86%] Built target obgrep [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp [ 86%] Linking CXX executable ../bin/roundtrip [ 86%] Linking CXX executable ../bin/test_inchiwrite cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 86%] Linking CXX executable ../bin/obrms cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obdistgen.dir/link.d CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp [ 86%] Built target obdistgen [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp [ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemkinformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/stdexcept:39, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/roundtrip.dir/link.d CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 87%] Built target roundtrip [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/test_inchiwrite.dir/link.d CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 87%] Linking CXX executable ../bin/obspectrophore cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Built target test_inchiwrite In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 88%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrms.dir/link.d CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemkinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 88%] Built target chemkinformat [ 88%] Built target obrms [ 88%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o [ 89%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlreactformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp [ 89%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_charges.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obspectrophore.dir/link.d CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 89%] Built target obspectrophore [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdoodlejsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlreactformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 89%] Built target chemdoodlejsonformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:18: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:79: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_delete_dummy(PyObject*, PyObject*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:72: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21939:34: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21939 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Built target cmlreactformat [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/stdexcept:39, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp [ 90%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchemjsonformat.so In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/wx-3.2/wx/stringimpl.h:66, from /usr/include/wx-3.2/wx/unichar.h:15, from /usr/include/wx-3.2/wx/strvararg.h:19, from /usr/include/wx-3.2/wx/string.h:37, from /usr/include/wx-3.2/wx/memory.h:15, from /usr/include/wx-3.2/wx/object.h:19, from /usr/include/wx-3.2/wx/tokenzr.h:14, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pubchemjsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 90%] Built target pubchemjsonformat [ 90%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 91%] Built target cmlformat /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_charges.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp [ 91%] Built target plugin_charges [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:3: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:1: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/wx-3.2/wx/stringimpl.h:66, from /usr/include/wx-3.2/wx/unichar.h:15, from /usr/include/wx-3.2/wx/strvararg.h:19, from /usr/include/wx-3.2/wx/string.h:37, from /usr/include/wx-3.2/wx/memory.h:15, from /usr/include/wx-3.2/wx/object.h:19, from /usr/include/wx-3.2/wx/tokenzr.h:14, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:13: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:10: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:13: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:10: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Linking CXX executable ../../bin/obgui cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 [ 99%] Linking CXX executable ../bin/test_runner cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgui.dir/link.d CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/x86_64-linux-gnu -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target obgui /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/test_runner.dir/link.d CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target test_runner [ 99%] Linking CXX shared module ../lib/x86_64-linux-gnu/_openbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/bindings_perl.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/OpenBabel.so "CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o" /usr/lib/x86_64-linux-gnu/libperl.so.5.40 ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -ldl -lm -lpthread -lc -lcrypt make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [100%] Built target bindings_perl make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -C /build/reproducible-path/openbabel-3.1.1+dfsg/builddir docs make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 docs make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make -f CMakeFiles/Makefile2 doc/CMakeFiles/docs.dir/all make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/depend make[5]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/doc /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/doc /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/doc/CMakeFiles/docs.dir/DependInfo.cmake "--color=" make[5]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/build make[5]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg && /usr/bin/doxygen /build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile warning: Tag 'TCL_SUBST' at line 203 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'SYMBOL_CACHE_SIZE' at line 336 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'COLS_IN_ALPHA_INDEX' at line 867 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'HTML_TIMESTAMP' at line 963 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'FORMULA_TRANSPARENT' at line 1185 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'LATEX_SOURCE_CODE' at line 1324 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_SCHEMA' at line 1422 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_DTD' at line 1428 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'PERL_PATH' at line 1599 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 1611 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'MSCGEN_PATH' at line 1620 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_FONTNAME' at line 1650 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_FONTSIZE' at line 1655 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_TRANSPARENT' at line 1804 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: argument 'a4wide' for option PAPER_TYPE is not a valid enum value Using the default: a4! warning: doxygen no longer ships with the FreeSans font. You may want to clear or change DOT_FONTNAME. Otherwise you run the risk that the wrong font is being used for dot generated graphs. /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotor.h:580: warning: unbalanced grouping commands /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetraplanar.h:38: warning: multiple use of section label 'Combinations' while adding section, (first occurrence: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h, line 41) /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:336: warning: documented symbol 'int DiverseConfGen' was not declared or defined. /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/canon.h:28: warning: found documented return type for OpenBabel::CanonicalLabels that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data_utilities.h:39: warning: The following parameters of OpenBabel::extract_thermochemistry(OpenBabel::OBMol &mol, bool bVerbose, int *Nsymm, int Nrotbonds, double dbdt, double *temperature, double *DeltaHf0, double *DeltaHfT, double *DeltaGfT, double *DeltaSfT, double *S0T, double *CVT, double *CPT, std::vector< double > &Scomponents, double *ZPVE) are not documented: parameter 'Nrotbonds' parameter 'dbdt' parameter 'CPT' parameter 'ZPVE' /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:163: warning: argument 'Unnamed' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::ParseLine(const char *line) /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:163: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::ParseLine(const char *line) is not documented: parameter 'line' /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:167: warning: argument 'dhof1' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:167: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) is not documented: parameter 'dhofT' /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:154: warning: found documented return type for OpenBabel::OBFFCalculation2::SetupPointers that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:183: warning: found documented return type for OpenBabel::OBFFCalculation3::SetupPointers that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:214: warning: found documented return type for OpenBabel::OBFFCalculation4::SetupPointers that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:53: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:63: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:65: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfPoints that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:69: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfSteps that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotamer.h:90: warning: found documented return type for OpenBabel::OBRotamerList::GetReferenceArray that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotamer.h:110: warning: found documented return type for OpenBabel::OBRotamerList::ExpandConformerList that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotor.h:79: warning: found documented return type for OpenBabel::OBRotorRule::GetReferenceAtoms that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/text.h:41: warning: argument 'pos' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/text.h:41: warning: argument 'ToInsertOnly' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:508: warning: argument 'cart' of command @param is not found in the argument list of OBUnitCell::MinimumImageFractional(vector3 frac) /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:508: warning: The following parameter of OpenBabel::OBUnitCell::MinimumImageFractional(vector3 frac) is not documented: parameter 'frac' make[5]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Built target docs make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' debian/rules override_dh_auto_test make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' BABEL_LIBDIR=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ dh_auto_test cd builddir && make -j20 test ARGS\+=--verbose ARGS\+=-j20 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Running tests... /usr/bin/ctest --force-new-ctest-process --verbose -j20 UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Test project /build/reproducible-path/openbabel-3.1.1+dfsg/builddir Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: test_align_1 1: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "1" 1: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 1: Environment variables: 1: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 1: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 1: Test timeout computed to be: 1500 test 2 Start 2: test_align_2 2: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "2" 2: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 2: Environment variables: 2: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 2: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 2: Test timeout computed to be: 1500 test 3 Start 3: test_align_3 3: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "3" 3: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 3: Environment variables: 3: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 3: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 3: Test timeout computed to be: 1500 test 4 Start 4: test_align_4 4: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "4" 4: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 4: Environment variables: 4: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 4: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 4: Test timeout computed to be: 1500 test 5 Start 5: test_align_5 5: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "5" 5: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 5: Environment variables: 5: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 5: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 5: Test timeout computed to be: 1500 test 6 Start 6: test_alias_1 6: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aliastest" "1" 6: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 6: Environment variables: 6: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 6: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 6: Test timeout computed to be: 1500 test 7 Start 7: test_automorphism_1 7: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "1" 7: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 7: Environment variables: 7: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 7: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 7: Test timeout computed to be: 1500 test 8 Start 8: test_automorphism_2 8: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "2" 8: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 8: Environment variables: 8: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 8: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 8: Test timeout computed to be: 1500 test 9 Start 9: test_automorphism_3 9: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "3" 9: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 9: Environment variables: 9: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 9: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 9: Test timeout computed to be: 1500 test 10 Start 10: test_automorphism_4 10: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "4" 10: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 10: Environment variables: 10: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 10: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 10: Test timeout computed to be: 1500 test 11 Start 11: test_automorphism_5 11: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "5" 11: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 11: Environment variables: 11: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 11: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 11: Test timeout computed to be: 1500 test 12 Start 12: test_automorphism_6 12: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "6" 12: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 12: Environment variables: 12: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 12: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 12: Test timeout computed to be: 1500 test 13 Start 13: test_automorphism_7 13: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "7" 13: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 13: Environment variables: 13: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 13: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 13: Test timeout computed to be: 1500 test 14 Start 14: test_automorphism_8 14: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "8" 14: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 14: Environment variables: 14: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 14: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 14: Test timeout computed to be: 1500 test 15 Start 15: test_automorphism_9 15: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "9" 15: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 15: Environment variables: 15: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 15: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 15: Test timeout computed to be: 1500 test 16 Start 16: test_automorphism_10 16: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "10" 16: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 16: Environment variables: 16: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 16: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 16: Test timeout computed to be: 1500 test 17 Start 17: test_builder_1 17: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "1" 17: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 17: Environment variables: 17: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 17: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 17: Test timeout computed to be: 1500 test 18 Start 18: test_builder_2 18: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "2" 18: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 18: Environment variables: 18: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 18: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 18: Test timeout computed to be: 1500 test 19 Start 19: test_builder_3 19: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "3" 19: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 19: Environment variables: 19: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 19: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 19: Test timeout computed to be: 1500 test 20 Start 20: test_builder_4 20: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "4" 20: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 20: Environment variables: 20: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 20: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 20: Test timeout computed to be: 1500 7: testAutomorphisms 7: 8 17: Starting forcefield.sdf 18: Starting filterset.sdf 1/229 Test #1: test_align_1 ..................... Passed 0.29 sec 2/229 Test #2: test_align_2 ..................... Passed 0.27 sec 3/229 Test #3: test_align_3 ..................... Passed 0.26 sec 4/229 Test #7: test_automorphism_1 .............. Passed 0.19 sec test 21 Start 21: test_builder_5 21: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "5" 21: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 21: Environment variables: 21: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 21: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 21: Test timeout computed to be: 1500 test 22 Start 22: test_builder_6 22: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "6" 22: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 22: Environment variables: 22: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 22: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 22: Test timeout computed to be: 1500 test 23 Start 23: test_canonconsistent_1 23: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "1" 23: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 23: Environment variables: 23: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 23: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 23: Test timeout computed to be: 1500 test 24 Start 24: test_canonconsistent_2 24: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "2" 24: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 24: Environment variables: 24: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 24: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 24: Test timeout computed to be: 1500 8: Hao, Xu paper, fig. 2: structure 1 19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 9: Hao, Xu paper, fig. 2: structure 2 20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 6: 12: Hao, Xu paper, fig. 2: structure 5 10: Hao, Xu paper, fig. 2: structure 3 13: Hao, Xu paper, fig. 2: structure 6 21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O 22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 5/229 Test #6: test_alias_1 ..................... Passed 0.28 sec 6/229 Test #8: test_automorphism_2 .............. Passed 0.26 sec 7/229 Test #9: test_automorphism_3 .............. Passed 0.25 sec 8/229 Test #10: test_automorphism_4 .............. Passed 0.24 sec 9/229 Test #12: test_automorphism_6 .............. Passed 0.21 sec 10/229 Test #13: test_automorphism_7 .............. Passed 0.20 sec test 25 Start 25: test_canonconsistent_3 25: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "3" 25: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 25: Environment variables: 25: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 25: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 25: Test timeout computed to be: 1500 test 26 Start 26: test_canonfragment_1 26: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonfragmenttest" "1" 26: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 26: Environment variables: 26: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 26: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 26: Test timeout computed to be: 1500 test 27 Start 27: test_canonstable_1 27: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonstabletest" "1" 27: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 27: Environment variables: 27: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 27: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 27: Test timeout computed to be: 1500 test 28 Start 28: test_carspacegroup_1 28: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "1" 28: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 28: Environment variables: 28: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 28: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 28: Test timeout computed to be: 1500 test 29 Start 29: test_carspacegroup_2 29: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "2" 29: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 29: Environment variables: 29: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 29: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 29: Test timeout computed to be: 1500 test 30 Start 30: test_carspacegroup_3 30: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "3" 30: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 30: Environment variables: 30: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 30: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 30: Test timeout computed to be: 1500 11: Hao, Xu paper, fig. 2: structure 4 14: Hao, Xu paper, fig. 2: structure 7 15: Hao, Xu paper, fig. 2: structure 8 11/229 Test #11: test_automorphism_5 .............. Passed 0.30 sec 12/229 Test #14: test_automorphism_8 .............. Passed 0.26 sec 13/229 Test #15: test_automorphism_9 .............. Passed 0.25 sec test 31 Start 31: test_carspacegroup_4 31: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "4" 31: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 31: Environment variables: 31: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 31: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 31: Test timeout computed to be: 1500 test 32 Start 32: test_cifspacegroup_1 32: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "1" 32: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 32: Environment variables: 32: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 32: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 32: Test timeout computed to be: 1500 test 33 Start 33: test_cifspacegroup_2 33: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "2" 33: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 33: Environment variables: 33: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 33: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 33: Test timeout computed to be: 1500 16: Hao, Xu paper, fig. 2: structure 9 14/229 Test #5: test_align_5 ..................... Passed 0.42 sec 15/229 Test #16: test_automorphism_10 ............. Passed 0.35 sec test 34 Start 34: test_cifspacegroup_3 34: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "3" 34: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 34: Environment variables: 34: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 34: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 34: Test timeout computed to be: 1500 test 35 Start 35: test_cifspacegroup_4 35: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "4" 35: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 35: Environment variables: 35: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 35: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 35: Test timeout computed to be: 1500 24: PASSED TESTS: 10/10 21: ============================== 21: *** Open Babel Warning in ParseSmiles 21: Ignoring stereochemistry. Not enough connections to this atom. 16/229 Test #4: test_align_4 ..................... Passed 0.55 sec 17/229 Test #24: test_canonconsistent_2 ........... Passed 0.26 sec 18/229 Test #26: test_canonfragment_1 ............. Passed 0.21 sec test 36 Start 36: test_cifspacegroup_5 36: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "5" 36: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 36: Environment variables: 36: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 36: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 36: Test timeout computed to be: 1500 test 37 Start 37: test_cifspacegroup_6 37: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "6" 37: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 37: Environment variables: 37: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 37: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 37: Test timeout computed to be: 1500 test 38 Start 38: test_cifspacegroup_7 38: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "7" 38: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 38: Environment variables: 38: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 38: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 38: Test timeout computed to be: 1500 19/229 Test #34: test_cifspacegroup_3 ............. Passed 0.08 sec test 39 Start 39: test_cifspacegroup_8 39: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "8" 39: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 39: Environment variables: 39: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 39: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 39: Test timeout computed to be: 1500 25: PASSED TESTS: 20/20 20/229 Test #28: test_carspacegroup_1 ............. Passed 0.26 sec test 40 Start 40: test_cifspacegroup_9 40: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "9" 40: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 40: Environment variables: 40: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 40: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 40: Test timeout computed to be: 1500 21/229 Test #25: test_canonconsistent_3 ........... Passed 0.32 sec test 41 Start 41: test_cifspacegroup_10 41: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "10" 41: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 41: Environment variables: 41: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 41: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 41: Test timeout computed to be: 1500 18: 56 22/229 Test #20: test_builder_4 ................... Passed 0.47 sec test 42 Start 42: test_cifspacegroup_11 42: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "11" 42: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 42: Environment variables: 42: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 42: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 42: Test timeout computed to be: 1500 23/229 Test #19: test_builder_3 ................... Passed 0.62 sec test 43 Start 43: test_cifspacegroup_12 43: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "12" 43: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 43: Environment variables: 43: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 43: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 43: Test timeout computed to be: 1500 17: 24/229 Test #21: test_builder_5 ................... Passed 0.69 sec 25/229 Test #22: test_builder_6 ................... Passed 0.68 sec 26/229 Test #29: test_carspacegroup_2 ............. Passed 0.55 sec test 44 Start 44: test_cifspacegroup_13 44: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "13" 44: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 44: Environment variables: 44: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 44: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 44: Test timeout computed to be: 1500 test 45 Start 45: test_cistrans_1 45: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "1" 45: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 45: Environment variables: 45: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 45: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 45: Test timeout computed to be: 1500 test 46 Start 46: test_cistrans_2 46: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "2" 46: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 46: Environment variables: 46: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 46: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 46: Test timeout computed to be: 1500 27/229 Test #45: test_cistrans_1 .................. Passed 0.03 sec test 47 Start 47: test_cistrans_3 47: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "3" 47: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 47: Environment variables: 47: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 47: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 47: Test timeout computed to be: 1500 28/229 Test #30: test_carspacegroup_3 ............. Passed 0.64 sec 29/229 Test #46: test_cistrans_2 .................. Passed 0.06 sec test 48 Start 48: test_cistrans_4 48: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "4" 48: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 48: Environment variables: 48: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 48: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 48: Test timeout computed to be: 1500 test 49 Start 49: test_cistrans_5 49: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "5" 49: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 49: Environment variables: 49: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 49: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 49: Test timeout computed to be: 1500 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : double bond begin id is invalid. 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : double bond end id is invalid. 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. 30/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec 31/229 Test #48: test_cistrans_4 .................. Passed 0.10 sec test 50 Start 50: test_cistrans_6 50: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "6" 50: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 50: Environment variables: 50: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 50: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 50: Test timeout computed to be: 1500 test 51 Start 51: test_cistrans_7 51: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "7" 51: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 51: Environment variables: 51: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 51: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 51: Test timeout computed to be: 1500 32/229 Test #49: test_cistrans_5 .................. Passed 0.13 sec 33/229 Test #40: test_cifspacegroup_9 ............. Passed 0.53 sec test 52 Start 52: test_cistrans_8 52: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "8" 52: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 52: Environment variables: 52: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 52: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 52: Test timeout computed to be: 1500 test 53 Start 53: test_cistrans_9 53: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "9" 53: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 53: Environment variables: 53: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 53: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 53: Test timeout computed to be: 1500 34/229 Test #32: test_cifspacegroup_1 ............. Passed 0.79 sec test 54 Start 54: test_conversion_1 54: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "conversion" "1" 54: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 54: Environment variables: 54: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 54: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 54: Test timeout computed to be: 1500 35/229 Test #44: test_cifspacegroup_13 ............ Passed 0.29 sec test 55 Start 55: test_graphsym_1 55: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "1" 55: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 55: Environment variables: 55: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 55: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 55: Test timeout computed to be: 1500 55: Testing generic smiles <-> canonical smiles 52: ============================== 52: *** Open Babel Information in IsOnSameAtom 52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 53: ============================== 53: *** Open Babel Information in IsOnSameAtom 53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 36/229 Test #52: test_cistrans_8 .................. Passed 0.13 sec 37/229 Test #53: test_cistrans_9 .................. Passed 0.25 sec test 56 Start 56: test_graphsym_2 56: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "2" 56: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 56: Environment variables: 56: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 56: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 56: Test timeout computed to be: 1500 test 57 Start 57: test_graphsym_3 57: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "3" 57: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 57: Environment variables: 57: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 57: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 57: Test timeout computed to be: 1500 55: smiles: C[C@H](O)N 55: mol1.NumAtoms = 4 55: canSmiles: C[C@H](O)N 55: mol2.NumAtoms = 4 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: Cl[C@@](CCl)(I)Br 55: mol1.NumAtoms = 6 55: canSmiles: ClC[C@](I)(Br)Cl 55: mol2.NumAtoms = 6 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: Cl/C=C/F 55: mol1.NumAtoms = 4 55: canSmiles: F/C=C/Cl 55: mol2.NumAtoms = 4 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 55: mol1.NumAtoms = 19 55: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O 55: mol2.NumAtoms = 19 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5 55: mol1.NumAtoms = 23 55: canSmiles: COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3 55: mol2.NumAtoms = 23 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 55: mol1.NumAtoms = 12 55: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O 55: mol2.NumAtoms = 12 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 55: mol1.NumAtoms = 23 55: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC 55: mol2.NumAtoms = 23 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C 55: mol1.NumAtoms = 18 55: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C 55: mol2.NumAtoms = 18 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC[C@H](O1)CC[C@@]12CCCO2 55: mol1.NumAtoms = 11 55: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 55: mol2.NumAtoms = 11 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CN1CCC[C@H]1c2cccnc2 55: mol1.NumAtoms = 12 55: canSmiles: CN1CCC[C@H]1c1cccnc1 55: mol2.NumAtoms = 12 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N 55: mol1.NumAtoms = 17 55: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O 55: mol2.NumAtoms = 17 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl 55: mol1.NumAtoms = 31 55: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C 55: mol2.NumAtoms = 31 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O 55: mol1.NumAtoms = 21 55: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C 55: mol2.NumAtoms = 21 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 55: mol1.NumAtoms = 11 55: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C 55: mol2.NumAtoms = 11 55: . 55: 56: Testing generic smiles <-> canonical smiles 38/229 Test #31: test_carspacegroup_4 ............. Passed 1.09 sec 39/229 Test #38: test_cifspacegroup_7 ............. Passed 0.91 sec 40/229 Test #50: test_cistrans_6 .................. Passed 0.36 sec 41/229 Test #51: test_cistrans_7 .................. Passed 0.35 sec 42/229 Test #55: test_graphsym_1 .................. Passed 0.24 sec test 58 Start 58: test_graphsym_4 58: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "4" 58: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 58: Environment variables: 58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 58: Test timeout computed to be: 1500 test 59 Start 59: test_graphsym_5 59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" 59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 59: Environment variables: 59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 59: Test timeout computed to be: 1500 test 60 Start 60: test_gzip_1 60: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" 60: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 60: Environment variables: 60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 60: Test timeout computed to be: 1500 test 61 Start 61: test_addh_1 61: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" 61: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 61: Environment variables: 61: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 61: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 61: Test timeout computed to be: 1500 test 62 Start 62: test_implicitH_1 62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" 62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 62: Environment variables: 62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 62: Test timeout computed to be: 1500 57: stereo/razinger_fig3.mol 54: ============================== 54: *** Open Babel Warning in WriteMolecule 54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 58: stereo/razinger_fig7_20.mol 59: stereo/razinger_fig7_48.mol 60: 60: # Testing gzip handling... 61: 61: # Testing addh handling... 54: # Unit tests for OBConversion 54: 1..9 54: ok 1 54: ok 2 54: ok 3 54: ok 4 54: ok 5 54: ok 6 54: ok 7 54: ok 8 56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O 56: mol1.NumAtoms = 24 56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O 56: mol2.NumAtoms = 24 56: . 56: 43/229 Test #54: test_conversion_1 ................ Passed 0.40 sec test 63 Start 63: test_lssr_1 63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" 63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 63: Environment variables: 63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 63: Test timeout computed to be: 1500 44/229 Test #56: test_graphsym_2 .................. Passed 0.18 sec test 64 Start 64: test_lssr_2 64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" 64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 64: Environment variables: 64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 64: Test timeout computed to be: 1500 58: 1: 3 58: 2: 3 58: 3: 4 58: 4: 5 58: 5: 5 58: 6: 4 58: 7: 1 58: 8: 1 58: 9: 2 58: 10: 2 58: stereo/razinger_fig7_21.mol 58: 1: 4 58: 2: 6 58: 3: 5 58: 4: 7 58: 5: 5 58: 6: 6 58: 7: 2 58: 8: 3 58: 9: 3 58: 10: 1 58: 11: 1 58: stereo/razinger_fig7_22.mol 58: 1: 2 58: 2: 2 58: 3: 2 58: 4: 2 58: 5: 1 58: 6: 1 58: 7: 1 58: 8: 1 58: stereo/razinger_fig7_23.mol 58: 1: 4 58: 2: 3 58: 3: 4 58: 4: 3 58: 5: 1 58: 6: 2 58: 7: 1 58: 8: 2 58: stereo/razinger_fig7_24.mol 58: 1: 4 58: 2: 3 58: 3: 3 58: 4: 4 58: 5: 2 58: 6: 2 58: 7: 1 58: 8: 1 58: stereo/razinger_fig7_25.mol 58: 1: 2 58: 2: 3 58: 3: 4 58: 4: 2 58: 5: 3 58: 6: 3 58: 7: 4 58: 8: 4 58: 9: 1 58: 10: 4 58: 11: 1 58: 12: 1 58: 13: 2 58: 14: 3 58: 15: 2 58: 16: 1 58: stereo/razinger_fig7_26.mol 58: 1: 4 58: 2: 3 58: 3: 3 58: 4: 4 58: 5: 3 58: 6: 3 58: 7: 1 58: 8: 1 58: 9: 2 58: 10: 2 58: 11: 2 58: 12: 2 58: stereo/razinger_fig7_27.mol 58: 1: 6 58: 2: 4 58: 3: 5 58: 4: 8 58: 5: 5 58: 6: 4 58: 7: 7 58: 8: 2 58: 9: 3 58: 10: 1 58: stereo/razinger_fig7_28.mol 58: 1: 2 58: 2: 3 58: 3: 2 58: 4: 3 58: 5: 2 58: 6: 3 58: 7: 1 58: 8: 1 58: 9: 1 58: stereo/razinger_fig7_29.mol 58: 1: 3 58: 2: 5 58: 3: 4 58: 4: 6 58: 5: 4 58: 6: 5 58: 7: 1 58: 8: 1 58: 9: 2 57: 1: 1 57: 2: 1 57: 3: 1 57: 4: 1 57: 5: 2 57: 6: 2 57: 7: 2 57: 8: 2 57: 9: 3 57: 10: 3 57: 11: 3 57: 12: 3 57: 13: 4 57: 14: 4 57: stereo/razinger_fig7_1.mol 57: 1: 1 57: 2: 5 57: 3: 2 57: 4: 4 57: 5: 3 57: stereo/razinger_fig7_2.mol 57: 1: 4 57: 2: 5 57: 3: 7 57: 4: 6 57: 5: 6 57: 6: 7 57: 7: 5 57: 8: 4 57: 9: 3 57: 10: 3 57: 11: 2 57: 12: 2 57: 13: 1 57: 14: 1 57: stereo/razinger_fig7_3.mol 57: 1: 3 57: 2: 5 57: 3: 1 57: 4: 5 57: 5: 6 57: 6: 3 57: 7: 7 57: 8: 7 57: 9: 2 57: 10: 2 57: 11: 4 57: 12: 4 57: stereo/razinger_fig7_4.mol 57: 1: 7 57: 2: 5 57: 3: 6 57: 4: 6 57: 5: 3 57: 6: 4 57: 7: 1 57: 8: 2 57: 9: 4 57: 10: 3 57: stereo/razinger_fig7_5.mol 57: 1: 4 57: 2: 4 57: 3: 4 57: 4: 5 57: 5: 3 57: 6: 3 57: 7: 3 57: 8: 1 57: 9: 2 57: 10: 1 57: 11: 2 57: 12: 2 57: 13: 1 57: stereo/razinger_fig7_6.mol 57: 1: 3 57: 2: 4 57: 3: 3 57: 4: 3 57: 5: 3 57: 6: 1 57: 7: 2 57: 8: 1 57: 9: 2 57: 10: 1 57: 11: 2 57: 12: 1 57: 13: 2 57: stereo/razinger_fig7_7.mol 57: 1: 6 57: 2: 7 57: 3: 5 57: 4: 6 57: 5: 6 57: 6: 1 57: 7: 4 57: 8: 3 57: 9: 2 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_8.mol 57: 1: 6 57: 2: 7 57: 3: 5 57: 4: 6 57: 5: 5 57: 6: 1 57: 7: 2 57: 8: 1 57: 9: 2 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_9.mol 57: 1: 8 57: 2: 10 57: 3: 9 57: 4: 8 57: 5: 7 57: 6: 5 57: 7: 2 57: 8: 1 57: 9: 6 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_10.mol 57: 1: 10 57: 2: 13 57: 3: 11 57: 4: 12 57: 5: 9 57: 6: 5 57: 7: 2 57: 8: 1 57: 9: 6 57: 10: 7 57: 11: 8 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_11.mol 57: 1: 2 57: 2: 8 57: 3: 1 57: 4: 4 57: 5: 3 57: 6: 4 57: 7: 7 57: 8: 5 57: 9: 5 57: 10: 6 57: 11: 3 57: 12: 7 57: 13: 1 57: 14: 2 57: 15: 6 57: 16: 8 57: 17: 9 57: stereo/razinger_fig7_12.mol 57: 1: 6 57: 2: 16 57: 3: 5 57: 4: 4 57: 5: 7 57: 6: 8 57: 7: 13 57: 8: 11 57: 9: 9 57: 10: 12 57: 11: 3 57: 12: 15 57: 13: 1 57: 14: 2 57: 15: 10 57: 16: 14 57: 17: 17 57: stereo/razinger_fig7_13.mol 57: 1: 4 57: 2: 4 57: 3: 3 57: 4: 2 57: 5: 1 57: 6: 3 57: 7: 1 57: 8: 2 57: 9: 3 57: 10: 2 57: 11: 1 57: 12: 3 57: 13: 2 57: 14: 1 57: stereo/razinger_fig7_14.mol 57: 1: 2 57: 2: 3 57: 3: 4 57: 4: 4 57: 5: 3 57: 6: 1 57: 7: 1 57: stereo/razinger_fig7_15.mol 57: 1: 4 57: 2: 3 57: 3: 5 57: 4: 5 57: 5: 3 57: 6: 2 57: 7: 2 57: 8: 1 57: stereo/razinger_fig7_16.mol 57: 1: 2 57: 2: 3 57: 3: 4 57: 4: 4 57: 5: 3 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_17.mol 57: 1: 3 57: 2: 5 57: 3: 4 57: 4: 5 57: 5: 3 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_18.mol 57: 1: 3 57: 2: 2 57: 3: 2 57: 4: 3 57: 5: 2 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_19.mol 57: 1: 3 57: 2: 4 57: 3: 5 57: 4: 6 57: 5: 5 57: 6: 4 57: 7: 1 57: 8: 2 57: 9: 2 63: Shuffling: aromatics.smi 45/229 Test #58: test_graphsym_4 .................. Passed 0.16 sec test 65 Start 65: test_lssr_3 65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" 65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 65: Environment variables: 65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 65: Test timeout computed to be: 1500 64: Shuffling: nci.smi 46/229 Test #57: test_graphsym_3 .................. Passed 0.20 sec test 66 Start 66: test_lssr_4 66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" 66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 66: Environment variables: 66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 66: Test timeout computed to be: 1500 59: 1: 2 59: 2: 3 59: 3: 3 59: 4: 2 59: 5: 1 59: 6: 1 59: 7: 2 59: 8: 1 59: 9: 1 59: 10: 2 59: stereo/razinger_fig7_49.mol 59: 1: 5 59: 2: 11 59: 3: 10 59: 4: 7 59: 5: 2 59: 6: 3 59: 7: 6 59: 8: 4 59: 9: 9 59: 10: 8 59: 11: 1 59: stereo/razinger_fig7_50.mol 59: 1: 3 59: 2: 5 59: 3: 5 59: 4: 3 59: 5: 1 59: 6: 1 59: 7: 4 59: 8: 2 59: 9: 4 59: stereo/razinger_fig7_51.mol 59: 1: 3 59: 2: 6 59: 3: 7 59: 4: 5 59: 5: 1 59: 6: 2 59: 7: 4 59: 8: 4 59: 9: 6 59: 10: 7 59: 11: 3 59: 12: 2 59: 13: 1 59: 14: 5 59: stereo/razinger_fig7_52.mol 59: 1: 2 59: 2: 4 59: 3: 4 59: 4: 2 59: 5: 1 59: 6: 1 59: 7: 3 59: 8: 4 59: 9: 4 59: 10: 3 59: 11: 2 59: 12: 1 59: 13: 1 59: 14: 2 59: stereo/razinger_fig7_58.mol 59: 1: 3 59: 2: 2 59: 3: 4 59: 4: 4 59: 5: 5 59: 6: 2 59: 7: 3 59: 8: 3 59: 9: 3 59: 10: 1 59: 11: 1 59: stereo/razinger_fig7_59.mol 59: 1: 2 59: 2: 4 59: 3: 2 59: 4: 3 59: 5: 3 59: 6: 2 59: 7: 3 59: 8: 3 59: 9: 2 59: 10: 1 59: 11: 1 59: 12: 1 59: 13: 1 59: stereo/razinger_fig7_60.mol 59: 1: 3 59: 2: 7 59: 3: 4 59: 4: 5 59: 5: 6 59: 6: 4 59: 7: 5 59: 8: 6 59: 9: 3 59: 10: 2 59: 11: 1 59: 12: 2 59: 13: 1 59: stereo/razinger_fig7_64.mol 59: 1: 4 59: 2: 7 59: 3: 6 59: 4: 8 59: 5: 3 59: 6: 2 59: 7: 4 59: 8: 2 59: 9: 3 59: 10: 8 59: 11: 5 59: 12: 5 59: 13: 1 59: 14: 1 59: stereo/razinger_fig7_69.mol 59: 1: 2 59: 2: 2 59: 3: 2 59: 4: 2 59: 5: 2 59: 6: 2 59: 7: 1 59: 8: 1 59: 9: 1 59: 10: 1 59: 11: 1 59: 12: 1 65: Shuffling: attype.00.smi 66: Shuffling: rings/tetrahedron.mdl 47/229 Test #59: test_graphsym_5 .................. Passed 0.18 sec test 67 Start 67: test_lssr_5 67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" 67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 67: Environment variables: 67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 67: Test timeout computed to be: 1500 67: Verify LSSR: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/10gs_vww.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/12gs_0hh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/13gs_sas.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/19gs_bsp.sdf 48/229 Test #43: test_cifspacegroup_12 ............ Passed 0.87 sec test 68 Start 68: test_isomorphism_1 68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" 68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 68: Environment variables: 68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 68: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a2n_tet.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a42_bzu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4l_dcf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4m_prh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4q_dpc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4r_gnh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5h_bba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5v_y3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6v_npc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6w_nip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a72_pad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7a_adc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7x_fka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a82_dnn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a85_0dy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a86_0zb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a8t_061.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a96_xan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a97_5gp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aax_bpm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ab8_fok.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aco_tra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf 66: Shuffling: rings/cubane.mdl 66: Shuffling: rings/cubane2.mdl 49/229 Test #42: test_cifspacegroup_11 ............ Passed 1.16 sec test 69 Start 69: test_isomorphism_2 69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" 69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 69: Environment variables: 69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 69: Test timeout computed to be: 1500 67: Verify LSSR: rings/cubane.mdl 67: Verify LSSR: rings/cubane2.mdl 67: Verify LSSR: rings/octahedron.mdl 67: Verify LSSR: rings/bridged1.mdl 67: Verify LSSR: rings/fullerene20.mdl 67: Verify LSSR: rings/fullerene60.mdl 66: Shuffling: rings/octahedron.mdl 66: Shuffling: rings/bridged1.mdl 66: Shuffling: rings/fullerene20.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adb_cnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1add_1da.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adg_sad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ady_ham.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aed_dti.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aef_3ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeh_24t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aej_nvi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aek_idm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aem_mpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aen_25t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aer_tia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aev_amt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afc_scr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afl_atr.sdf 62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 62: 62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 62: 62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2 62: 62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54 62: 62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37 62: 62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38 62: 62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32 62: 62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36 62: 62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5 62: 62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2 62: 62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6 62: 62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18 62: 62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15 62: 62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12 62: 62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20 62: 62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13 62: 62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17 62: 62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15 62: 62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22 62: 62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22 62: 62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3 62: 62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4 62: 62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 62: 50/229 Test #36: test_cifspacegroup_5 ............. Passed 1.39 sec test 70 Start 70: test_isomorphism_3 70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" 70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 70: Environment variables: 70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 70: Test timeout computed to be: 1500 66: Shuffling: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afq_0fg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1agw_su2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai3_ndo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai4_dhy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai5_mnp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aj2_2ph.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajn_aan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajp_omd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajq_spa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajv_nmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajx_ah1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1akc_ppe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al7_hst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al8_dhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aln_ctd.sdf 69: testIsomorphism2 69: 1 51/229 Test #33: test_cifspacegroup_2 ............. Passed 1.60 sec 52/229 Test #62: test_implicitH_1 ................. Passed 0.48 sec 53/229 Test #67: test_lssr_5 ...................... Passed 0.34 sec 54/229 Test #68: test_isomorphism_1 ............... Passed 0.25 sec 55/229 Test #69: test_isomorphism_2 ............... Passed 0.12 sec test 71 Start 71: test_isomorphism_4 71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" 71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 71: Environment variables: 71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 71: Test timeout computed to be: 1500 test 72 Start 72: test_isomorphism_5 72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" 72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 72: Environment variables: 72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 72: Test timeout computed to be: 1500 test 73 Start 73: test_isomorphism_6 73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" 73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 73: Environment variables: 73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 73: Test timeout computed to be: 1500 test 74 Start 74: test_isomorphism_7 74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" 74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 74: Environment variables: 74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 74: Test timeout computed to be: 1500 test 75 Start 75: test_isomorphism_8 75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" 75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 75: Environment variables: 75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 75: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1alw_isa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ami_mic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1amr_mae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1an9_be2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aob_ddu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aod_ins.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aoe_gw3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aqx_gtd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1arh_ppd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asc_npl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asl_pla.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1at1_pct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1atl_0qi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ax9_edr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ayp_inb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az1_alr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az8_in4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1azm_azm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b3d_s27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b42_m1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b48_hag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b57_pgh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b5q_md2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b7y_fya.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8n_img.sdf 70: testIsomorphism3 23: PASSED TESTS: 18/18 35: ============================== 35: *** Open Babel Warning in Find 35: Unknown space group error, please file a bug report. 35: ============================== 35: *** Open Babel Warning in Do 35: Converting to P 1 cell using available symmetry transformations. 71: testIsomorphism4 73: testAutomorphismMask 74: testAutomorphismMask2 56/229 Test #23: test_canonconsistent_1 ........... Passed 1.83 sec 57/229 Test #35: test_cifspacegroup_4 ............. Passed 1.59 sec test 76 Start 76: test_isomorphism_9 76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" 76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 76: Environment variables: 76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 76: Test timeout computed to be: 1500 test 77 Start 77: test_multicml_1 77: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "multicmltest" "1" 77: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 77: Environment variables: 77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 77: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8o_imh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8y_in7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b99_fup.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9i_pxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9s_fdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9t_rai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9v_ra2.sdf 70: 2 75: testAutomorphismPreMapping 76: testIsomorphism9 77: 77: # Testing handling of multi-molecule cml files... 58/229 Test #70: test_isomorphism_3 ............... Passed 0.14 sec test 78 Start 78: test_periodic_1 78: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "1" 78: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 78: Environment variables: 78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 78: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb6_umg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb7_gum.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bjv_gp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bk0_acv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkc_inn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bke_b3i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkm_1c5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bky_1mc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bl4_ap1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bma_0qh.sdf 72: 3 72: 1 72: 2 72: 1 59/229 Test #72: test_isomorphism_5 ............... Passed 0.28 sec 60/229 Test #74: test_isomorphism_7 ............... Passed 0.25 sec 61/229 Test #76: test_isomorphism_9 ............... Passed 0.20 sec 62/229 Test #77: test_multicml_1 .................. Passed 0.19 sec test 79 Start 79: test_periodic_2 79: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "2" 79: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 79: Environment variables: 79: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 79: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 79: Test timeout computed to be: 1500 test 80 Start 80: test_periodic_3 80: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "3" 80: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 80: Environment variables: 80: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 80: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 80: Test timeout computed to be: 1500 test 81 Start 81: test_periodic_4 81: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "4" 81: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 81: Environment variables: 81: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 81: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 81: Test timeout computed to be: 1500 test 82 Start 82: test_regressions_1 82: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1" 82: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 82: Environment variables: 82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 82: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bn3_al6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnm_al8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnn_al1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnt_al2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1boz_prd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bq4_bhc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqi_sba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqm_hby.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqo_n25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br5_neo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br6_pt1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs1_daa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs4_2pe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bsj_mln.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bso_brc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bug_urs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bv7_xv6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bvr_tht.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bwf_atf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx4_adn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx6_ba1.sdf 73: 4 73: 8 73: 0 1 2 3 4 5 9 8 7 10 11 12 13 73: 0 1 2 3 4 5 9 8 13 12 11 10 7 73: 4 3 2 1 0 5 9 8 7 10 11 12 13 73: 4 3 2 1 0 5 9 8 13 12 11 10 7 73: 10 7 8 13 12 11 9 2 1 0 5 4 3 73: 10 7 8 13 12 11 9 2 3 4 5 0 1 73: 12 13 8 7 10 11 9 2 1 0 5 4 3 73: 12 13 8 7 10 11 9 2 3 4 5 0 1 75: 2 63/229 Test #37: test_cifspacegroup_6 ............. Passed 1.84 sec 64/229 Test #73: test_isomorphism_6 ............... Passed 0.35 sec 65/229 Test #75: test_isomorphism_8 ............... Passed 0.32 sec 66/229 Test #78: test_periodic_1 .................. Passed 0.10 sec 67/229 Test #79: test_periodic_2 .................. Passed 0.08 sec 68/229 Test #81: test_periodic_4 .................. Passed 0.05 sec test 83 Start 83: test_regressions_221 83: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "221" 83: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 83: Environment variables: 83: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 83: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 83: Test timeout computed to be: 1500 test 84 Start 84: test_regressions_222 84: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "222" 84: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 84: Environment variables: 84: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 84: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 84: Test timeout computed to be: 1500 test 85 Start 85: test_regressions_223 85: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "223" 85: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 85: Environment variables: 85: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 85: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 85: Test timeout computed to be: 1500 test 86 Start 86: test_regressions_224 86: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "224" 86: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 86: Environment variables: 86: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 86: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 86: Test timeout computed to be: 1500 test 87 Start 87: test_regressions_225 87: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "225" 87: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 87: Environment variables: 87: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 87: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 87: Test timeout computed to be: 1500 test 88 Start 88: test_regressions_226 88: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "226" 88: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 88: Environment variables: 88: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 88: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 88: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxm_erg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxo_pp7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxq_pp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bye_ata.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzc_tpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzj_pic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzl_gcg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzm_mzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzs_bsi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzy_imu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0t_bm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0u_bm5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1b_gca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1c_612.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1h_mmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1x_hfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c22_mf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c23_mph.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c24_mpj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c29_he1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c2t_nhs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3e_nhr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3q_tze.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c50_chi.sdf 69/229 Test #41: test_cifspacegroup_10 ............ Passed 1.88 sec 70/229 Test #80: test_periodic_3 .................. Passed 0.18 sec test 89 Start 89: test_regressions_227 89: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "227" 89: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 89: Environment variables: 89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 89: Test timeout computed to be: 1500 test 90 Start 90: test_regressions_228 90: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "228" 90: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 90: Environment variables: 90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 90: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5y_esp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5z_bam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c72_epy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c81_fdq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c83_oai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c84_761.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c85_oba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c86_opa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c88_ota.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8l_bin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8t_tr1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c97_ict.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9d_hf1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9e_mp1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 32 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9y_nva.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ca7_eno.sdf 71/229 Test #82: test_regressions_1 ............... Passed 0.19 sec test 91 Start 91: test_regressions_240 91: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "240" 91: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 91: Environment variables: 91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 91: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1caq_dps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cel_ibz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cet_clq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cg4_imo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgk_nar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgl_0ed.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ch8_gpx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1chw_hxc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cj1_c78.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjb_irp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjf_hom.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjk_tat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjp_mug.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ck6_sha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cml_mlc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cnw_eg1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cny_eg3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1com_pre.sdf 72/229 Test #83: test_regressions_221 ............. Passed 0.27 sec test 92 Start 92: test_regressions_241 92: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "241" 92: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 92: Environment variables: 92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 92: Test timeout computed to be: 1500 88: Rep: 0 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [HH] ([HH]) 88: 3 C --> C (C) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [CH] ([CH]) 88: 6 [CH3] --> [CH3] ([CH3]) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> [CH5] ([CH5]) 88: 9 C[H] --> C (C) 88: 10 [C][H] --> [CH] ([CH]) 88: 11 [CH3][H] --> C (C) 88: 12 [CH2]([H])[H] --> C (C) 88: 13 [U][H] --> [UH] ([UH]) 88: 14 [UH2] --> [UH2] ([UH2]) 88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 20 C[H:1] --> C (C) 88: 21 C[2H] --> C[2H] (C[2H]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 1 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [HH] ([HH]) 88: 3 C --> C (C) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [CH] ([CH]) 88: 6 [CH3] --> [CH3] ([CH3]) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> [CH5] ([CH5]) 88: 9 C[H] --> C[H] (C[H]) 88: 10 [C][H] --> [C][H] ([C][H]) 88: 11 [CH3][H] --> C[H] (C[H]) 88: 12 [CH2]([H])[H] --> C([H])[H] (C([H])[H]) 88: 13 [U][H] --> [U][H] ([U][H]) 88: 14 [UH2] --> [UH2] ([UH2]) 88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) 88: 20 C[H:1] --> C[H] (C[H]) 88: 21 C[2H] --> C[2H] (C[2H]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 2 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [H][H] ([H][H]) 88: 3 C --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [C][H] ([C][H]) 88: 6 [CH3] --> [C]([H])([H])[H] ([C]([H])([H])[H]) 88: 7 [CH4] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 8 [CH5] --> [C]([H])([H])([H])([H])[H] ([C]([H])([H])([H])([H])[H]) 88: 9 C[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 10 [C][H] --> [C][H] ([C][H]) 88: 11 [CH3][H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 12 [CH2]([H])[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 13 [U][H] --> [U][H] ([U][H]) 88: 14 [UH2] --> [U]([H])[H] ([U]([H])[H]) 88: 15 [C@@H](Br)(Cl)I --> [C@](Br)(Cl)(I)[H] ([C@](Br)(Cl)(I)[H]) 88: 16 Br[C@@H](Cl)I --> Br[C@@](Cl)(I)[H] (Br[C@@](Cl)(I)[H]) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) 88: 20 C[H:1] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 21 C[2H] --> C([2H])([H])([H])[H] (C([2H])([H])([H])[H]) 88: 22 c1ccccc1 --> c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H] (c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H]) 88: 23 c1cnccc1 --> c1(c(nc(c(c1[H])[H])[H])[H])[H] (c1(c(nc(c(c1[H])[H])[H])[H])[H]) 88: 24 c1c[nH]cc1 --> c1(c(n(c(c1[H])[H])[H])[H])[H] (c1(c(n(c(c1[H])[H])[H])[H])[H]) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 3 88: 0 [H] --> [#1] ([#1]) 88: 1 [H][H] --> [#1][#1] ([#1][#1]) 88: 2 [HH] --> [#1] ([#1]) 88: 3 C --> C (C) 88: 4 [C] --> C (C) 88: 5 [CH] --> C (C) 88: 6 [CH3] --> C (C) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> C (C) 88: 9 C[H] --> [C!H0] ([C!H0]) 88: 10 [C][H] --> [C!H0] ([C!H0]) 88: 11 [CH3][H] --> [C!H0] ([C!H0]) 88: 12 [CH2]([H])[H] --> [C!H0!H1] ([C!H0!H1]) 88: 13 [U][H] --> [U!H0] ([U!H0]) 88: 14 [UH2] --> [U] ([U]) 88: 15 [C@@H](Br)(Cl)I --> [C](Br)(Cl)I ([C](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C](Cl)I (Br[C](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 20 C[H:1] --> [C!H0] ([C!H0]) 88: 21 C[2H] --> C[2#1] (C[2#1]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) 88: 25 F[I]F --> FIF (FIF) 71: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp4_bnz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp6_bub.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cps_cpm.sdf 73/229 Test #39: test_cifspacegroup_8 ............. Passed 2.19 sec 74/229 Test #63: test_lssr_1 ...................... Passed 1.19 sec 75/229 Test #71: test_isomorphism_4 ............... Passed 0.76 sec 76/229 Test #88: test_regressions_226 ............. Passed 0.28 sec 77/229 Test #91: test_regressions_240 ............. Passed 0.21 sec test 93 Start 93: test_regressions_242 93: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "242" 93: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 93: Environment variables: 93: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 93: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 93: Test timeout computed to be: 1500 test 94 Start 94: test_regressions_1794 94: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" 94: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 94: Environment variables: 94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 94: Test timeout computed to be: 1500 test 95 Start 95: test_regressions_2111 95: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" 95: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 95: Environment variables: 95: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 95: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 95: Test timeout computed to be: 1500 test 96 Start 96: test_rotor_1 96: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" 96: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 96: Environment variables: 96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 96: Test timeout computed to be: 1500 test 97 Start 97: test_rotor_2 97: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" 97: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 97: Environment variables: 97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 97: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq1_pqq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq6_py4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq7_py5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq8_py6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cqp_803.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cr6_cpu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cs4_101.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctt_dhz.sdf 78/229 Test #84: test_regressions_222 ............. Passed 0.45 sec 79/229 Test #85: test_regressions_223 ............. Passed 0.43 sec 80/229 Test #86: test_regressions_224 ............. Passed 0.41 sec 81/229 Test #87: test_regressions_225 ............. Passed 0.40 sec 82/229 Test #89: test_regressions_227 ............. Passed 0.36 sec 83/229 Test #90: test_regressions_228 ............. Passed 0.35 sec 84/229 Test #96: test_rotor_1 ..................... Passed 0.05 sec test 98 Start 98: test_rotor_3 98: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" 98: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 98: Environment variables: 98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 98: Test timeout computed to be: 1500 test 99 Start 99: test_rotor_4 99: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" 99: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 99: Environment variables: 99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 99: Test timeout computed to be: 1500 test 100 Start 100: test_shuffle_1 100: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "1" 100: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 100: Environment variables: 100: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 100: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 100: Test timeout computed to be: 1500 test 101 Start 101: test_shuffle_2 101: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" 101: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 101: Environment variables: 101: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 101: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 101: Test timeout computed to be: 1500 test 102 Start 102: test_shuffle_3 102: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "3" 102: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 102: Environment variables: 102: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 102: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 102: Test timeout computed to be: 1500 test 103 Start 103: test_shuffle_4 103: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "4" 103: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 103: Environment variables: 103: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 103: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 103: Test timeout computed to be: 1500 test 104 Start 104: test_shuffle_5 104: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "5" 104: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 104: Environment variables: 104: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 104: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 104: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctu_zeb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_103.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_3po.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cw2_hsp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cwu_tdb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx2_s58.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx9_nhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cxv_cbp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1czm_aas.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0m_blg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0x_mnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0y_onp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0z_pnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1a_dae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1b_daq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1c_nmq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1v_ptu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1w_atq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1x_4bt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6w_00r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8m_bbh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d9i_00p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dae_ikt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dag_dsd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dak_dpu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dao_fab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db4_8in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db5_6in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dcy_i3n.sdf 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 1). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 2). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 3). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 4). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 5). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 6). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 7). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 8). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 9). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 10). 95: ============================== 95: *** Open Babel Warning in InChI code 95: #1 :Omitted undefined stereo 100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 103: True Shuffling: stereo/razinger_fig7_19_spec1.mol 85/229 Test #92: test_regressions_241 ............. Passed 0.24 sec 86/229 Test #93: test_regressions_242 ............. Passed 0.35 sec 87/229 Test #95: test_regressions_2111 ............ Passed 0.32 sec 88/229 Test #94: test_regressions_1794 ............ Passed 0.33 sec test 105 Start 105: test_smiles_1 105: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "1" 105: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 105: Environment variables: 105: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 105: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 105: Test timeout computed to be: 1500 test 106 Start 106: test_smiles_2 106: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "2" 106: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 106: Environment variables: 106: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 106: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 106: Test timeout computed to be: 1500 test 107 Start 107: test_smiles_3 107: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "3" 107: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 107: Environment variables: 107: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 107: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 107: Test timeout computed to be: 1500 test 108 Start 108: test_spectrophore_1 108: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" 108: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 108: Environment variables: 108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 108: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd6_mci.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd7_1pm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddo_itr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddx_pgx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de5_rnt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de6_rns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ded_qps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dfi_nad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dg7_wrb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dgp_foh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dia_l24.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dib_l34.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1did_dig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dig_l37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dil_eqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dj9_kam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djw_cip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djy_i2p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djz_ip2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dkf_bms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dl7_nch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dm6_ph3.sdf 103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec2.mol 103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec3.mol 103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec4.mol 103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec5.mol 103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_20_spec1.mol 103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_26_spec1.mol 103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_59_spec1.mol 103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_30.mol 104: True Shuffling: stereo/canon1.mol 104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon2.mol 104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon3.mol 104: ref = C[C@@H]1CC[C@H](CC1)C canon3 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon4.mol 104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon5.mol 104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon6.mol 104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon7.mol 104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 105: testTetrahedralStereo1() 106: Testing generic smiles <-> canonical smiles 107: Testing generic smiles <-> canonical smiles 103: ref = C/C=C/C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_34.mol 103: ref = C/C=C/C(/C=C/C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_35.mol 103: ref = C/C=C/C=C/C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_36.mol 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon8.mol 104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmb_bcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_ap4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_itu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmk_ap6.sdf 103: ref = CC(/C=C/C(O)C)O 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_37.mol 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_38.mol 103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F 101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon9.mol 104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_39.mol 103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmp_dmq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dod_dob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1doh_nid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dp2_lpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpf_gdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpm_ebp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqa_mah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqo_asg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1drt_pcv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtl_bep.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtq_fpt.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon10.mol 104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon11.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon12.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtt_ftc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1duv_psq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvj_up6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvu_dbf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvy_bpd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvz_ofl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwv_4ab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dww_h2b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwx_har.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon13.mol 89/229 Test #103: test_shuffle_4 ................... Passed 0.28 sec test 109 Start 109: test_spectrophore_2 109: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" 109: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 109: Environment variables: 109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 109: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1 101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dx4_760.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dxo_dqn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy3_87y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy4_snp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dyh_dzf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzj_ses.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzk_prz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzm_bzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzp_bzq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e00_dhm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e02_una.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e06_ipb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e1f_psg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e26_gpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_aps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_arp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2k_tmc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2m_hpt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2n_rca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2p_ccv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e3q_ebw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e56_hbo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e66_hux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6x_lgc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6z_ngo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e70_g2f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7a_pfl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7b_hlt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8g_fcr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8m_p0h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8v_dan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e90_myc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e92_hbi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e98_atm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e9a_z5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eb2_bpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebm_8og.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_hse.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_nda.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebv_scl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec8_glr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec9_xyh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecc_pcp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecq_dxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecv_878.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ed6_ilo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eei_gaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eet_bfu.sdf 106: smiles: F[Po@SP1](Cl)(Br)I 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 106: Testing generic smiles <-> canonical smiles 106: smiles: F[Po@SP2](Br)(Cl)I 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 106: Testing generic smiles <-> canonical smiles 106: smiles: F[Po@SP3](Cl)(I)Br 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 102: ref = O[C@@H]1CC[C@@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1 102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1 102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon14.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon15.mol 104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon16.mol 104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 105: smiles: C[C@H](O)N 105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: C[C@H](O)N 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 105: canSmiles: C[C@H](O)N 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 105: . 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: Cl[C@@](CCl)(I)Br 105: mol.NumAtoms = 6 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) 105: canSmiles: ClC[C@](I)(Br)Cl 105: mol.NumAtoms = 6 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise) 105: . 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: Cl/C=C/F 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U) 105: canSmiles: F/C=C/Cl 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) 105: . 105: 100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 90/229 Test #66: test_lssr_4 ...................... Passed 1.72 sec 91/229 Test #97: test_rotor_2 ..................... Passed 0.53 sec 92/229 Test #98: test_rotor_3 ..................... Passed 0.49 sec 93/229 Test #99: test_rotor_4 ..................... Passed 0.47 sec 94/229 Test #106: test_smiles_2 .................... Passed 0.23 sec test 110 Start 110: test_spectrophore_3 110: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" 110: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 110: Environment variables: 110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 110: Test timeout computed to be: 1500 test 111 Start 111: test_spectrophore_4 111: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "4" 111: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 111: Environment variables: 111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 111: Test timeout computed to be: 1500 test 112 Start 112: test_spectrophore_5 112: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "5" 112: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 112: Environment variables: 112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 112: Test timeout computed to be: 1500 test 113 Start 113: test_squareplanar_1 113: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" 113: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 113: Environment variables: 113: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 113: Test timeout computed to be: 1500 test 114 Start 114: test_squareplanar_2 114: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "2" 114: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 114: Environment variables: 114: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 114: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O 101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ef3_fid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efi_gat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efy_bzc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1egy_9ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eh4_ic1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ejn_agb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek1_ciu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek2_cdu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek8_dem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eko_i84.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1el4_ctz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ela_0z1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elb_0z4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elc_0z3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eld_0z0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ele_0qn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1els_pah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1enu_apz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eoc_4nc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eos_u2g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep4_s11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep9_cp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eqc_cts.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1equ_eqi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1erb_etr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1est_tsu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1etr_mit.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ets_mid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ev9_gts.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eve_e20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1evi_2pc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew8_pae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew9_mmq.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D1.smi 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/razinger_fig7_5_spec.mol 102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanediol_D1.mol 102: ref = O[C@@H]1CC[C@@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanediol_D2.mol 102: ref = O[C@@H]1CC[C@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D1.mol 102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon17.mol 104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N 100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 113: end 95/229 Test #60: test_gzip_1 ...................... Passed 1.96 sec 96/229 Test #105: test_smiles_1 .................... Passed 0.36 sec 97/229 Test #109: test_spectrophore_2 .............. Passed 0.14 sec 98/229 Test #113: test_squareplanar_1 .............. Passed 0.06 sec test 115 Start 115: test_squareplanar_3 115: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "3" 115: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 115: Environment variables: 115: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 115: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 115: Test timeout computed to be: 1500 test 116 Start 116: test_squareplanar_4 116: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "4" 116: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 116: Environment variables: 116: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 116: Test timeout computed to be: 1500 test 117 Start 117: test_squareplanar_5 117: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "5" 117: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 117: Environment variables: 117: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 117: Test timeout computed to be: 1500 test 118 Start 118: test_stereo_1 118: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "1" 118: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 118: Environment variables: 118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 118: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 101: ref = O[C@@H]1CC[C@@H](CC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ex8_a4p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exa_394.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exi_118.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exx_961.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eyw_ten.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ez2_dii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ezf_in0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f06_2np.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0r_815.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0s_pr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0t_pr1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0u_rpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3b_gbx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3e_dpz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3f_d4t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4e_tpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4f_tp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4g_tp4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f57_dcy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f6t_tbd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f73_hmn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f74_nay.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8d_9am.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8e_49a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f92_ukp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f9o_pih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fax_dx9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fb7_roc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbg_ahm.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D2.mol 102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D1.mol 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D2.mol 102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D3.mol 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D4.mol 102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon18.mol 104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon19.mol 104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon19.mol 104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon20.mol 104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon21.mol 104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon22.mol 104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon23.mol 104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon24.mol 104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans1.mol 104: ref = C/C=C\C[C@H](C/C=C/C)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans2.mol 104: ref = C/C=C/C[C@H](C/C=C/C)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans3.mol 104: ref = C/C=C/1\CC/C(=C\C)/CC1 104: ==================== start doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N 100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 114: end 99/229 Test #114: test_squareplanar_2 .............. Passed 0.14 sec 100/229 Test #111: test_spectrophore_4 .............. Passed 0.17 sec 107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) 107: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 107: mol.NumAtoms = 23 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC 107: mol.NumAtoms = 23 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C 107: mol.NumAtoms = 18 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 7, refs = H 4 6 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 11, end = 10, refs = 13 12 7 H , shape = U) 107: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C 107: mol.NumAtoms = 18 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 4, refs = H 6 7 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 7 H 13 12 , shape = U) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC[C@H](O1)CC[C@@]12CCCO2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) 107: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CN1CCC[C@H]1c2cccnc2 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) 107: canSmiles: CN1CCC[C@H]1c1cccnc1 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O 107: mol.NumAtoms = 21 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C 107: mol.NumAtoms = 21 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N 107: mol.NumAtoms = 17 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O 107: mol.NumAtoms = 17 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl 107: mol.NumAtoms = 31 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C 107: mol.NumAtoms = 31 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: . 107: 115: This error can be ignored 115: ============================== 115: *** Open Babel Error in SetConfig 115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4. 115: end 116: end 117: end 101/229 Test #107: test_smiles_3 .................... Passed 0.42 sec 102/229 Test #110: test_spectrophore_3 .............. Passed 0.23 sec 103/229 Test #112: test_spectrophore_5 .............. Passed 0.19 sec 104/229 Test #115: test_squareplanar_3 .............. Passed 0.12 sec 105/229 Test #116: test_squareplanar_4 .............. Passed 0.09 sec 106/229 Test #117: test_squareplanar_5 .............. Passed 0.08 sec test 119 Start 119: test_stereo_2 119: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "2" 119: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 119: Environment variables: 119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 119: Test timeout computed to be: 1500 test 120 Start 120: test_stereo_3 120: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "3" 120: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 120: Environment variables: 120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 120: Test timeout computed to be: 1500 test 121 Start 121: test_stereo_4 121: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "4" 121: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 121: Environment variables: 121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 121: Test timeout computed to be: 1500 test 122 Start 122: test_stereo_5 122: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "5" 122: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 122: Environment variables: 122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 122: Test timeout computed to be: 1500 test 123 Start 123: test_stereo_6 123: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "6" 123: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 123: Environment variables: 123: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 123: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 123: Test timeout computed to be: 1500 test 124 Start 124: test_stereoperception_1 124: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" 124: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 124: Environment variables: 124: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 124: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 124: Test timeout computed to be: 1500 test 125 Start 125: test_stereoperception_2 125: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "2" 125: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 125: Environment variables: 125: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 125: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 125: Test timeout computed to be: 1500 test 126 Start 126: test_stereoperception_3 126: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" 126: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 126: Environment variables: 126: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 126: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 126: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbh_afp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbz_cc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcx_184.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcy_564.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcz_156.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd0_254.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd7_ai1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fdk_gle.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fe2_lax.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fel_fen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fen_aze.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgh_ath.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgi_su1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhv_osb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhw_i5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fi1_rif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkd_818.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkg_sb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkh_sbx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fki_sb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm6_9cr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm8_ddc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmb_hyb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmc_cho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fo3_kif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7i2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7ni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fp2_hmo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpb_fdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpi_ahg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpu_prc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1frb_zst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_9dg.sdf 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_cis.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_epi.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_allo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_myo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_muco.mol 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_neo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans4.mol 104: ref = C/C=C/1\CC/C(=C/C)/CC1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans5.mol 104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans6.mol 104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans7.mol 104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans8.mol 104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans9.mol 104: ref = C/C=C/1\C(=C\C)\C1=C/C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans15.mol 104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans16.mol 104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O 100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 107/229 Test #118: test_stereo_1 .................... Passed 0.17 sec 108/229 Test #65: test_lssr_3 ...................... Passed 2.12 sec 109/229 Test #104: test_shuffle_5 ................... Passed 0.79 sec 110/229 Test #119: test_stereo_2 .................... Passed 0.16 sec 111/229 Test #120: test_stereo_3 .................... Passed 0.15 sec 112/229 Test #121: test_stereo_4 .................... Passed 0.13 sec 113/229 Test #122: test_stereo_5 .................... Passed 0.12 sec test 127 Start 127: test_stereoperception_4 127: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" 127: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 127: Environment variables: 127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 127: Test timeout computed to be: 1500 test 128 Start 128: test_tautomer_1 128: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "1" 128: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 128: Environment variables: 128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 128: Test timeout computed to be: 1500 test 129 Start 129: test_tautomer_2 129: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "2" 129: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 129: Environment variables: 129: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 129: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 129: Test timeout computed to be: 1500 test 130 Start 130: test_tautomer_3 130: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "3" 130: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 130: Environment variables: 130: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 130: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 130: Test timeout computed to be: 1500 test 131 Start 131: test_tautomer_4 131: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "4" 131: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 131: Environment variables: 131: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 131: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 131: Test timeout computed to be: 1500 test 132 Start 132: test_tautomer_5 132: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "5" 132: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 132: Environment variables: 132: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 132: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 132: Test timeout computed to be: 1500 test 133 Start 133: test_tautomer_6 133: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "6" 133: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 133: Environment variables: 133: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 133: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 133: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_prp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft4_703.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft7_plu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftl_dnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftx_epc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fup_pma.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fuy_fip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fv9_172.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fvv_107.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fxu_gu7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0n_phh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0o_pyq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g27_bb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g2k_nm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g36_r11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g3m_pcq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g49_111.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4j_ffb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4k_hqq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4p_fqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4t_ftp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g5s_i17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_icp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_tzp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7f_inz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7g_inx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g85_3ol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9a_bab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9s_imp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gag_112.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gai_gac.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gar_u89.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gcz_yz9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gfy_col.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gg5_e09.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ggd_faf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi5_123.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi6_124.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi7_120.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi8_bmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gij_2pu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gil_gsp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1giu_ade.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gj9_134.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gjc_130.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gka_axt.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_scyllo.mol 102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_chiroD.mol 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_chiroL.mol 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O 102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F 100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 123: structure perception1 123: structure perception2 123: structure perception3 123: structure perception4 123: structure perception5 123: structure perception6 123: structure perception7 123: structure perception8 123: structure perception9 123: structure perception10 123: structure perception11 123: structure perception12 123: structure perception13 123: structure perception14 123: structure perception15 123: structure perception16 123: structure perception17 123: structure perception18 123: structure perception19 123: structure perception20 123: Razinger paper, fig. 1: structure a 123: Razinger paper, fig. 1: structure b 123: Razinger paper, fig. 1: structure c 123: Razinger paper, fig. 1: structure d 123: Razinger paper, fig. 1: structure e 123: Razinger paper, fig. 1: structure f 123: Razinger paper, fig. 1: structure g 123: Razinger paper, fig. 1: structure h 123: Razinger paper, fig. 1: structure i 123: Razinger paper, fig. 1: structure j 123: Razinger paper, fig. 1: structure k 123: Razinger paper, fig. 1: structure l 124: N[C@H](F)O 124: 114/229 Test #102: test_shuffle_3 ................... Passed 0.92 sec 115/229 Test #124: test_stereoperception_1 .......... Passed 0.20 sec test 134 Start 134: test_tautomer_7 134: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" 134: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 134: Environment variables: 134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 134: Test timeout computed to be: 1500 test 135 Start 135: test_tautomer_8 135: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" 135: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 135: Environment variables: 135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 135: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gkl_fer.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1glj_ats.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gm8_sox.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnp_agn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnq_cag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpk_hup.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpn_hub.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 123: Razinger paper, fig. 1: structure m 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpu_thd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqg_dcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqh_koj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqs_saf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grq_clk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grr_clc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs4_zk5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs5_nlg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gss_lee.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C 101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gsz_r71.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_3om.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_anc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt8_uaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gtb_pzq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1guh_gsb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gvc_nta.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw1_nin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw9_lxc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gwx_433.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gx2_bho.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gxz_brt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyk_cdg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gym_myg.sdf 116/229 Test #127: test_stereoperception_4 .......... Passed 0.22 sec test 136 Start 136: test_tautomer_9 136: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" 136: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 136: Environment variables: 136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 136: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyq_nbd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzf_nir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzm_lda.sdf 125: F/C=C/F 125: 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F 117/229 Test #125: test_stereoperception_2 .......... Passed 0.31 sec test 137 Start 137: test_tautomer_10 137: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" 137: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 137: Environment variables: 137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 137: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C 101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzp_gm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_pii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_twt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzr_c15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h0s_fa6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1d_bia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1m_kmp.sdf 100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 126: F[C@@](I)(Br)Cl 126: 126: F[C@H](Br)Cl 126: 126: FC(Br)Cl 126: 126: FC(Br)Cl 126: 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h22_e10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h23_e12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h2j_dcb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h35_r01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h36_r88.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h37_r02.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h39_r03.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 118/229 Test #126: test_stereoperception_3 .......... Passed 0.35 sec test 138 Start 138: test_tautomer_11 138: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" 138: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 138: Environment variables: 138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 138: Test timeout computed to be: 1500 100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3a_r04.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3b_r46.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3c_r79.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h4q_pri.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h66_rh1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h69_arh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h7x_urf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h82_gzz.sdf 119/229 Test #131: test_tautomer_4 .................. Passed 0.24 sec test 139 Start 139: test_tautomer_12 139: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" 139: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 139: Environment variables: 139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 139: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8d_phw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8l_gem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9u_lg2.sdf 120/229 Test #132: test_tautomer_5 .................. Passed 0.24 sec test 140 Start 140: test_tautomer_13 140: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" 140: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 140: Environment variables: 140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 140: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9z_rwf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hak_k21.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb1_ocv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb2_scv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hbv_gan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hdq_inf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1he3_mbv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hee_lhy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hf6_ctr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfc_plh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfp_mot.sdf 123: Razinger paper, fig. 1: structure n 123: Razinger paper, fig. 1: structure o 123: Razinger paper, fig. 1: structure p 121/229 Test #129: test_tautomer_2 .................. Passed 0.33 sec 122/229 Test #133: test_tautomer_6 .................. Passed 0.26 sec test 141 Start 141: test_tautomer_14 141: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" 141: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 141: Environment variables: 141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 141: Test timeout computed to be: 1500 test 142 Start 142: test_tautomer_15 142: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" 142: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 142: Environment variables: 142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 142: Test timeout computed to be: 1500 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfs_l04.sdf 123/229 Test #123: test_stereo_6 .................... Passed 0.50 sec 124/229 Test #136: test_tautomer_9 .................. Passed 0.32 sec test 143 Start 143: test_tautomer_16 143: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" 143: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 143: Environment variables: 143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 143: Test timeout computed to be: 1500 test 144 Start 144: test_tautomer_17 144: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" 144: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 144: Environment variables: 144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 144: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: c1[14cH]cccc1 100: ref = [14cH]1ccccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]cccc1 100: ref = [14cH]1[14cH]cccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]ccc[14cH]1 100: ref = [14cH]1[14cH]ccc[14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]cc[14cH][14cH]1 100: ref = [14cH]1[14cH][14cH]cc[14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]c[14cH][14cH][14cH]1 100: ref = [14cH]1[14cH][14cH]c[14cH][14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH][14cH][14cH][14cH][14cH]1 100: ref = [14cH]1[14cH][14cH][14cH][14cH][14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1 101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hg4_lpp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hge_mna.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgi_ana.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgj_amn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hii_c20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hiy_3an.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hj1_aoe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkd_gyp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkn_n2m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hld_brb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hlk_113.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hmr_ela.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hna_gdn.sdf 125/229 Test #134: test_tautomer_7 .................. Passed 0.46 sec 126/229 Test #137: test_tautomer_10 ................. Passed 0.34 sec 127/229 Test #135: test_tautomer_8 .................. Passed 0.44 sec 128/229 Test #138: test_tautomer_11 ................. Passed 0.28 sec 129/229 Test #140: test_tautomer_13 ................. Passed 0.25 sec 130/229 Test #141: test_tautomer_14 ................. Passed 0.22 sec 131/229 Test #142: test_tautomer_15 ................. Passed 0.19 sec 132/229 Test #128: test_tautomer_1 .................. Passed 0.57 sec 133/229 Test #130: test_tautomer_3 .................. Passed 0.53 sec test 145 Start 145: test_tautomer_18 145: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" 145: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 145: Environment variables: 145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 145: Test timeout computed to be: 1500 test 146 Start 146: test_tautomer_19 146: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" 146: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 146: Environment variables: 146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 146: Test timeout computed to be: 1500 test 147 Start 147: test_tautomer_20 147: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" 147: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 147: Environment variables: 147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 147: Test timeout computed to be: 1500 test 148 Start 148: test_tautomer_21 148: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21" 148: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 148: Environment variables: 148: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 148: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 148: Test timeout computed to be: 1500 test 149 Start 149: test_tautomer_22 149: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "22" 149: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 149: Environment variables: 149: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 149: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 149: Test timeout computed to be: 1500 test 150 Start 150: test_tautomer_23 150: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "23" 150: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 150: Environment variables: 150: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 150: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 150: Test timeout computed to be: 1500 test 151 Start 151: test_tautomer_24 151: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "24" 151: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 151: Environment variables: 151: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 151: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 151: Test timeout computed to be: 1500 test 152 Start 152: test_tautomer_25 152: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "25" 152: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 152: Environment variables: 152: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 152: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 152: Test timeout computed to be: 1500 test 153 Start 153: test_tautomer_26 153: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "26" 153: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 153: Environment variables: 153: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 153: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 153: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: stereo/error2.smi 100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1 101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hni_aaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnn_skf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnv_tbo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ho4_pxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpo_uni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpv_478.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpz_aap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hqg_orn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hrn_03d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht5_fl2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht8_34c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hte_g23.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1htf_g26.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hti_pga.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu0_oxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu9_4hm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hug_auc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1huo_tte.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvh_q82.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwr_216.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7g_az2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7m_cg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_9hx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_imr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i83_ntu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i8z_inl.sdf 101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 134/229 Test #144: test_tautomer_17 ................. Passed 0.17 sec test 154 Start 154: test_tautomer_27 154: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "27" 154: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 154: Environment variables: 154: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 154: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 154: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i91_inq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9q_iof.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iay_avg.sdf 100: ==================== end doRoundtrip ========================= 100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12 101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 135/229 Test #146: test_tautomer_19 ................. Passed 0.18 sec test 155 Start 155: test_tautomer_28 155: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "28" 155: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 155: Environment variables: 155: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 155: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 155: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ida_0po.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1idb_0do.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ie8_kh1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iei_zes.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if2_129.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if7_sbr.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: stereo/incorrect_canon1.mol 101: ref = CC1CCC2(CC1)CCCCC2 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 136/229 Test #139: test_tautomer_12 ................. Passed 0.48 sec test 156 Start 156: test_tetrahedral_1 156: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "1" 156: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 156: Environment variables: 156: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 156: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 156: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if9_sbb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1igb_ipo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ijr_cc0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ik3_13s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikg_rex.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_dal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_rey.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikv_efz.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: stereo/incorrect_canon2.mol 101: ref = C1CCC2C(C1)CC1(C2)CCC1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikx_pnu.sdf 137/229 Test #147: test_tautomer_20 ................. Passed 0.22 sec test 157 Start 157: test_tetrahedral_2 157: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "2" 157: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 157: Environment variables: 157: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 157: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 157: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iky_msd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il5_ddp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il9_mog.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1imb_lip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inf_st4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ing_st5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inh_st6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inw_axp.sdf 100: ==================== end doRoundtrip ========================= 100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 138/229 Test #101: test_shuffle_2 ................... Passed 1.66 sec 139/229 Test #143: test_tautomer_16 ................. Passed 0.29 sec 140/229 Test #156: test_tetrahedral_1 ............... Passed 0.05 sec test 158 Start 158: test_tetrahedral_3 158: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "3" 158: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 158: Environment variables: 158: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 158: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 158: Test timeout computed to be: 1500 test 159 Start 159: test_tetrahedral_4 159: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "4" 159: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 159: Environment variables: 159: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 159: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 159: Test timeout computed to be: 1500 test 160 Start 160: test_tetrahedral_5 160: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "5" 160: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 160: Environment variables: 160: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 160: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 160: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iop_he6.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iov_pob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iql_xmj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ish_enp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1isi_enq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ism_nca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iss_mcg.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : center atom id is invalid. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : from/towards atom id is invalid. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. 141/229 Test #152: test_tautomer_25 ................. Passed 0.21 sec 142/229 Test #157: test_tetrahedral_2 ............... Passed 0.07 sec test 161 Start 161: test_tetranonplanar_1 161: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetranonplanartest" "1" 161: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 161: Environment variables: 161: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 161: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 161: Test timeout computed to be: 1500 test 162 Start 162: test_tetraplanar_1 162: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetraplanartest" "1" 162: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 162: Environment variables: 162: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 162: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 162: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1it6_cyu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1itu_cil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iut_pab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivc_st2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivd_st1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ive_st3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivp_1zk.sdf 100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 143/229 Test #159: test_tetrahedral_4 ............... Passed 0.05 sec 160: ============================== 160: *** Open Babel Error in ToConfig 160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. 144/229 Test #151: test_tautomer_24 ................. Passed 0.24 sec 145/229 Test #158: test_tetrahedral_3 ............... Passed 0.07 sec 146/229 Test #161: test_tetranonplanar_1 ............ Passed 0.02 sec test 163 Start 163: test_uniqueid_1 163: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "1" 163: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 163: Environment variables: 163: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 163: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 163: Test timeout computed to be: 1500 test 164 Start 164: test_uniqueid_2 164: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "2" 164: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 164: Environment variables: 164: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 164: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 164: Test timeout computed to be: 1500 test 165 Start 165: test_maereader_1 165: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "1" 165: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 165: Environment variables: 165: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 165: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 165: Test timeout computed to be: 1500 test 166 Start 166: test_maereader_2 166: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "2" 166: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 166: Environment variables: 166: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 166: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 166: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivq_0px.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivr_cba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iwh_pem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ix1_bb2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ixn_dxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iy7_cxa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iyl_r64.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j01_xil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j07_dcu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j0n_ceg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j14_ben.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j17_zen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j1a_bhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j20_as1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j2y_dqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j3i_wra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4h_sub.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4i_tst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4r_001.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j51_tcz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j6z_rho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j78_vdy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j7e_jy.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] 100: ==================== start doRoundtrip ========================= 154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 147/229 Test #150: test_tautomer_23 ................. Passed 0.34 sec 148/229 Test #153: test_tautomer_26 ................. Passed 0.29 sec 149/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.26 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 150/229 Test #160: test_tetrahedral_5 ............... Passed 0.13 sec 151/229 Test #162: test_tetraplanar_1 ............... Passed 0.10 sec 152/229 Test #164: test_uniqueid_2 .................. Passed 0.04 sec test 167 Start 167: test_aromatest_1 167: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aromatest" "1" 167: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 167: Environment variables: 167: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 167: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 167: Test timeout computed to be: 1500 test 168 Start 168: test_atom_1 168: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "1" 168: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 168: Environment variables: 168: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 168: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 168: Test timeout computed to be: 1500 test 169 Start 169: test_atom_2 169: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "2" 169: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 169: Environment variables: 169: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 169: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 169: Test timeout computed to be: 1500 test 170 Start 170: test_atom_3 170: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "3" 170: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 170: Environment variables: 170: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 170: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 170: Test timeout computed to be: 1500 test 171 Start 171: test_atom_4 171: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "4" 171: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 171: Environment variables: 171: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 171: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 171: Test timeout computed to be: 1500 test 172 Start 172: test_bond_1 172: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "bond" "1" 172: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 172: Environment variables: 172: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 172: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 172: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j91_tbs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jao_0d3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jaq_01s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_acq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_tmf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcm_137.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcq_739.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcs_fii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jct_gkr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcx_pai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdj_cfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdt_mta.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdz_fmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1je1_gmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jep_dfl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jf2_czh.sdf 100: ==================== end doRoundtrip ========================= 100: ============================== 100: *** Open Babel Warning in ParseSmiles 100: Failed to kekulize aromatic SMILES 100: 100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP1](Cl)(Br)I 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP2](Br)(Cl)I 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP3](Cl)(I)Br 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 167: 167: # Testing aromaticity perception... 168: # Unit tests for OBAtom 169: # Unit tests for OBAtom 169: 0 169: 4294967295 169: ok 3 170: # Unit tests for OBAtom 170: 0 170: 255 170: 200 170: 44 170: ok 4 171: # Unit tests for OBAtom 171: ok 5 171: ok 6 153/229 Test #108: test_spectrophore_1 .............. Passed 1.66 sec 154/229 Test #145: test_tautomer_18 ................. Passed 0.50 sec 155/229 Test #155: test_tautomer_28 ................. Passed 0.31 sec 156/229 Test #163: test_uniqueid_1 .................. Passed 0.16 sec 157/229 Test #168: test_atom_1 ...................... Passed 0.07 sec 158/229 Test #169: test_atom_2 ...................... Passed 0.05 sec 159/229 Test #170: test_atom_3 ...................... Passed 0.05 sec 160/229 Test #171: test_atom_4 ...................... Passed 0.04 sec test 173 Start 173: test_cansmi_1 173: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cansmi" "1" 173: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 173: Environment variables: 173: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 173: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 173: Test timeout computed to be: 1500 test 174 Start 174: test_charge_mmff94_1 174: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_mmff94" "1" 174: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 174: Environment variables: 174: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 174: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 174: Test timeout computed to be: 1500 test 175 Start 175: test_charge_gasteiger_1 175: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_gasteiger" "1" 175: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 175: Environment variables: 175: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 175: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 175: Test timeout computed to be: 1500 test 176 Start 176: test_datatest_1 176: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "datatest" "1" 176: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 176: Environment variables: 176: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 176: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 176: Test timeout computed to be: 1500 test 177 Start 177: test_ffgaff_1 177: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffgaff" "1" 177: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 177: Environment variables: 177: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 177: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 177: Test timeout computed to be: 1500 test 178 Start 178: test_ffghemical_1 178: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffghemical" "1" 178: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 178: Environment variables: 178: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 178: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 178: Test timeout computed to be: 1500 test 179 Start 179: test_ffmmff94_1 179: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "1" 179: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 179: Environment variables: 179: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 179: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 179: Test timeout computed to be: 1500 test 180 Start 180: test_ffmmff94_2 180: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "2" 180: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 180: Environment variables: 180: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 180: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 180: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jg0_ddt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jgt_cma.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jh1_jst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jha_aam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhm_5mb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jho_rmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhp_5ob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhq_pmo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhr_p2p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhu_pcr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jii_383.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jij_629.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jik_545.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jil_485.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jin_ktn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jiz_cgs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jj9_bbt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjb_pe7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjc_fa5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jje_bys.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjt_bds.sdf 172: # Unit tests for OBBond 172: ok 3 149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 173: 174: # Testing MMFF94 Charge Model... 175: # Testing GASTEIGER Charge Model... 176: # Unit tests for data tables 176: 1..2 176: ok 1 176: ok 2 178: # Testing Ghemical Force Field... 161/229 Test #100: test_shuffle_1 ................... Passed 2.04 sec 162/229 Test #148: test_tautomer_21 ................. Passed 0.58 sec 163/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.56 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 164/229 Test #165: test_maereader_1 ................. Passed 0.23 sec 165/229 Test #172: test_bond_1 ...................... Passed 0.13 sec 166/229 Test #176: test_datatest_1 .................. Passed 0.07 sec test 181 Start 181: test_ffmmff94_3 181: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "3" 181: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 181: Environment variables: 181: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 181: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 181: Test timeout computed to be: 1500 test 182 Start 182: test_ffmmff94_4 182: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" 182: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 182: Environment variables: 182: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 182: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 182: Test timeout computed to be: 1500 test 183 Start 183: test_ffmmff94_5 183: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" 183: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 183: Environment variables: 183: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 183: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 183: Test timeout computed to be: 1500 test 184 Start 184: test_ffmmff94_6 184: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "6" 184: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 184: Environment variables: 184: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 184: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 184: Test timeout computed to be: 1500 test 185 Start 185: test_ffuff_1 185: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffuff" "1" 185: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 185: Environment variables: 185: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 185: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 185: Test timeout computed to be: 1500 test 186 Start 186: test_formalcharge_1 186: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" 186: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 186: Environment variables: 186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 186: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jk7_oka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jki_dg6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jkx_138.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jld_0pp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlg_uc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlq_sbn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn2_sfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn4_139.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jnq_egt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jp3_egc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqd_hsm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqe_qun.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqy_a32.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr0_a24.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr4_cl4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jsz_ndm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jut_lyd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jv4_tzl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvi_rhc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvu_c2p.sdf 179: # Testing MMFF94 Force Field... 180: # Testing MMFF94 Force Field... 167: ok 1 167: ok 2 167: ok 3 167: ok 4 167: ok 5 167: ok 6 167: ok 7 167: ok 8 167: ok 9 167: ok 10 167: ok 11 167: ok 12 167: ok 13 167: ok 14 167: ok 15 167: ok 16 167: ok 17 167: ok 18 167: ok 19 167: ok 20 167: ok 21 167: ok 22 167: ok 23 167: ok 24 167: ok 25 167: ok 26 167: ok 27 167: ok 28 167: ok 29 167: ok 30 167: ok 31 167: ok 32 167: ok 33 167: ok 34 167: ok 35 167: ok 36 167: ok 37 167: ok 38 167: ok 39 167: ok 40 167: ok 41 167: ok 42 167: ok 43 167: ok 44 167: ok 45 167: ok 46 167: ok 47 167: ok 48 167: ok 49 167: ok 50 167: ok 51 167: ok 52 167: ok 53 167: ok 54 167: ok 55 167: ok 56 167: ok 57 167: ok 58 167: ok 59 167: ok 60 167: ok 61 167: ok 62 167: ok 63 167: ok 64 167: ok 65 167: ok 66 167: ok 67 167: ok 68 167: ok 69 167: ok 70 167: ok 71 167: ok 72 167: ok 73 167: ok 74 167: ok 75 167: ok 76 167: ok 77 167: ok 78 167: ok 79 167: ok 80 167: ok 81 167: ok 82 167: ok 83 167: ok 84 167: ok 85 167: ok 86 167: ok 87 167: ok 88 167: ok 89 167: ok 90 167: ok 91 167: ok 92 167: ok 93 167: ok 94 167: ok 95 167: ok 96 167: ok 97 167: ok 98 167: ok 99 167: ok 100 167: ok 101 167: ok 102 167: ok 103 167: ok 104 167: ok 105 167: ok 106 167: ok 107 167: ok 108 167: ok 109 167: ok 110 167: ok 111 167: ok 112 167: ok 113 167: ok 114 167: ok 115 167: ok 116 167: ok 117 167: ok 118 167: ok 119 167: ok 120 167: ok 121 167: ok 122 167: ok 123 167: ok 124 167: ok 125 167: ok 126 167: ok 127 167: ok 128 167: ok 129 167: ok 130 167: ok 131 167: ok 132 167: ok 133 167: ok 134 167: ok 135 167: ok 136 167: ok 137 167: ok 138 167: ok 139 167: ok 140 167: ok 141 167: ok 142 167: ok 143 167: ok 144 167: ok 145 167: ok 146 167: ok 147 167: ok 148 167: ok 149 167: ok 150 167: ok 151 167: ok 152 167: ok 153 167: ok 154 167: ok 155 167: ok 156 167: ok 157 167: ok 158 167: ok 159 167: ok 160 167: ok 161 167: ok 162 167: ok 163 167: ok 164 167: ok 165 167: ok 166 167: ok 167 167: ok 168 167: ok 169 167: ok 170 167: ok 171 167: ok 172 167: ok 173 167: ok 174 167: ok 175 167: ok 176 167: ok 177 167: ok 178 167: ok 179 167: ok 180 167: ok 181 167: ok 182 167: ok 183 167: ok 184 167: ok 185 167: ok 186 167: ok 187 167: ok 188 167: ok 189 167: ok 190 167: ok 191 167: ok 192 167: ok 193 167: ok 194 167: ok 195 167: ok 196 167: ok 197 167: ok 198 167: ok 199 167: ok 200 167: ok 201 167: ok 202 167: ok 203 167: ok 204 167: ok 205 167: ok 206 167: ok 207 167: ok 208 167: ok 209 167: ok 210 167: ok 211 167: ok 212 167: ok 213 167: ok 214 167: ok 215 167: ok 216 167: ok 217 167: ok 218 167: ok 219 167: ok 220 167: ok 221 167: ok 222 167: ok 223 167: ok 224 167: ok 225 167: ok 226 167: ok 227 167: ok 228 167: ok 229 167: ok 230 167: ok 231 167: ok 232 167: ok 233 167: ok 234 167: ok 235 167: ok 236 167: ok 237 167: ok 238 167: ok 239 167: ok 240 167: ok 241 167: ok 242 167: ok 243 167: ok 244 167: ok 245 167: ok 246 167: ok 247 167: ok 248 167: ok 249 167: ok 250 167: ok 251 167: ok 252 167: ok 253 167: ok 254 167: ok 255 167: ok 256 167: ok 257 167: ok 258 167: ok 259 167: ok 260 167: ok 261 167: ok 262 167: ok 263 167: ok 264 167: ok 265 167: ok 266 167: ok 267 167: ok 268 167: ok 269 167: ok 270 167: ok 271 167: ok 272 167: ok 273 167: ok 274 167: ok 275 167: ok 276 167: ok 277 167: ok 278 167: ok 279 167: ok 280 167: ok 281 167: ok 282 167: ok 283 167: ok 284 167: ok 285 167: ok 286 167: ok 287 167: ok 288 167: ok 289 167: ok 290 167: ok 291 167: ok 292 167: ok 293 167: ok 294 167: ok 295 167: ok 296 167: ok 297 167: ok 298 167: ok 299 167: ok 300 167: ok 301 167: ok 302 167: ok 303 167: ok 304 167: ok 305 167: ok 306 167: ok 307 167: ok 308 167: ok 309 167: ok 310 167: ok 311 167: ok 312 167: ok 313 167: ok 314 167: ok 315 167: ok 316 167: ok 317 167: ok 318 167: ok 319 167: ok 320 167: ok 321 167: ok 322 167: ok 323 167: ok 324 167: ok 325 167: ok 326 167: ok 327 167: ok 328 167: ok 329 167: ok 330 167: ok 331 167: ok 332 167: ok 333 167: ok 334 167: ok 335 167: ok 336 167: ok 337 167: ok 338 167: ok 339 167: ok 340 167: ok 341 167: ok 342 167: ok 343 167: ok 344 167: ok 345 167: ok 346 167: ok 347 167: ok 348 167: ok 349 167: ok 350 167: ok 351 167: ok 352 167: ok 353 167: ok 354 167: ok 355 167: ok 356 167: ok 357 167: ok 358 167: ok 359 167: ok 360 167: ok 361 167: ok 362 167: ok 363 167: ok 364 167: ok 365 167: ok 366 167: ok 367 167: ok 368 167: ok 369 167: ok 370 167: ok 371 167: ok 372 167: ok 373 167: ok 374 167: ok 375 167: ok 376 167: ok 377 167: ok 378 167: ok 379 167: ok 380 167: ok 381 167: ok 382 167: ok 383 167: ok 384 167: ok 385 167: ok 386 167: ok 387 167: ok 388 167: ok 389 167: ok 390 167: ok 391 167: ok 392 167: ok 393 167: ok 394 167: ok 395 167: ok 396 167: ok 397 167: ok 398 167: ok 399 167: ok 400 167: ok 401 167: ok 402 167: ok 403 167: ok 404 167: ok 405 167: ok 406 167: ok 407 167: ok 408 167: ok 409 167: ok 410 167: ok 411 167: ok 412 167: ok 413 167: ok 414 167: ok 415 167: ok 416 167: ok 417 167: ok 418 167: ok 419 167: ok 420 167: ok 421 167: ok 422 167: ok 423 167: ok 424 167: ok 425 167: ok 426 167: ok 427 167: ok 428 167: ok 429 167: ok 430 167: ok 431 167: ok 432 167: ok 433 167: ok 434 167: ok 435 167: ok 436 167: ok 437 167: ok 438 167: ok 439 167: ok 440 167: ok 441 167: ok 442 167: ok 443 167: ok 444 167: ok 445 167: ok 446 167: ok 447 167: ok 448 167: ok 449 167: ok 450 167: ok 451 167: ok 452 167: ok 453 167: ok 454 167: ok 455 167: ok 456 167: ok 457 167: ok 458 167: ok 459 167: ok 460 167: ok 461 167: ok 462 167: ok 463 167: ok 464 167: ok 465 167: ok 466 167: ok 467 167: ok 468 167: ok 469 167: ok 470 167: ok 471 167: ok 472 167: ok 473 167: ok 474 167: ok 475 167: ok 476 167: ok 477 167: ok 478 167: ok 479 167: ok 480 167: ok 481 167: ok 482 167: ok 483 167: ok 484 167: ok 485 167: ok 486 167: ok 487 167: ok 488 167: ok 489 167: ok 490 167: ok 491 167: ok 492 167: ok 493 167: ok 494 167: ok 495 167: ok 496 167: ok 497 167: ok 498 167: ok 499 167: ok 500 167: ok 501 167: ok 502 167: ok 503 167: ok 504 167: ok 505 167: ok 506 167: ok 507 167: ok 508 167: ok 509 167: ok 510 167: ok 511 167: ok 512 167: ok 513 167: ok 514 167: ok 515 167: ok 516 167: ok 517 167: ok 518 167: ok 519 167: ok 520 167: ok 521 167: ok 522 167: ok 523 167: ok 524 167: ok 525 167: ok 526 167: ok 527 167: ok 528 167: ok 529 167: ok 530 167: ok 531 167: ok 532 167: ok 533 167: ok 534 167: ok 535 167: ok 536 167: ok 537 167: ok 538 167: ok 539 167: ok 540 167: ok 541 167: ok 542 167: ok 543 167: ok 544 167: ok 545 167: ok 546 167: ok 547 167: ok 548 167: ok 549 167: ok 550 167: ok 551 167: ok 552 167: ok 553 167: ok 554 167: ok 555 167: ok 556 167: ok 557 167: ok 558 167: ok 559 167: ok 560 167: ok 561 167: ok 562 167: ok 563 167: ok 564 167: ok 565 167: ok 566 167: ok 567 167: ok 568 167: ok 569 167: ok 570 167: ok 571 167: ok 572 167: ok 573 167: ok 574 167: ok 575 167: ok 576 167: ok 577 167: ok 578 167: ok 579 167: ok 580 167: ok 581 167: ok 582 167: ok 583 167: ok 584 167: ok 585 167: ok 586 167: ok 587 167: ok 588 167: ok 589 167: ok 590 167: ok 591 167: ok 592 167: ok 593 167: ok 594 167: ok 595 167: ok 596 167: ok 597 167: ok 598 167: ok 599 167: ok 600 167: ok 601 167: ok 602 167: ok 603 167: ok 604 167: ok 605 167: ok 606 167: ok 607 167: ok 608 167: ok 609 167: ok 610 167: ok 611 167: ok 612 167: ok 613 167: ok 614 167: ok 615 167: ok 616 167: ok 617 167: ok 618 167: ok 619 167: ok 620 167: ok 621 167: ok 622 167: ok 623 167: ok 624 167: ok 625 167: ok 626 167: ok 627 167: ok 628 167: ok 629 167: ok 630 167: ok 631 167: ok 632 167: ok 633 167: ok 634 167: ok 635 167: ok 636 167: ok 637 167: ok 638 167: ok 639 167: ok 640 167: ok 641 167: ok 642 167: ok 643 167: ok 644 167: ok 645 167: ok 646 167: ok 647 167: ok 648 167: ok 649 167: ok 650 167: ok 651 167: ok 652 167: ok 653 167: ok 654 167: ok 655 167: ok 656 167: ok 657 167: ok 658 167: ok 659 167: ok 660 167: ok 661 167: ok 662 167: ok 663 167: ok 664 167: ok 665 167: ok 666 167: ok 667 167: ok 668 167: ok 669 167: ok 670 167: ok 671 167: ok 672 167: ok 673 167: ok 674 167: ok 675 167: ok 676 167: ok 677 167: ok 678 167: ok 679 167: ok 680 167: ok 681 167: ok 682 167: ok 683 167: ok 684 167: ok 685 167: ok 686 167: ok 687 167: ok 688 167: ok 689 167: ok 690 167: ok 691 167: ok 692 167: ok 693 167: ok 694 167: ok 695 167: ok 696 167: ok 697 167: ok 698 167: ok 699 167: ok 700 167: ok 701 167: ok 702 167: ok 703 167: ok 704 167: ok 705 167: ok 706 167: ok 707 167: ok 708 167: ok 709 167: ok 710 181: # Testing MMFF94 Force Field... 182: # Testing MMFF94 Force Field... 183: # Testing MMFF94 Force Field... 184: # Testing MMFF94 Force Field... 184: ============================== 184: *** Open Babel Error in SafeOpen 184: Unable to open file '/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode 184: Bail out! Cannot read file /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt 167/229 Test #167: test_aromatest_1 ................. Passed 0.31 sec 168/229 Test #184: test_ffmmff94_6 .................. Passed 0.06 sec test 187 Start 187: test_format_1 187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" 187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 187: Environment variables: 187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 187: Test timeout computed to be: 1500 test 188 Start 188: test_formula_1 188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" 188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 188: Environment variables: 188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 188: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvz_cen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jwt_bli.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx1_dfv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx6_ai2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jzs_mrc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0u_dea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0y_cno.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1i_fd1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1j_fd2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1l_fd3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1m_fd4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1o_ign.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1p_mel.sdf 185: # Testing UFF Force Field... 177: # Testing GAFF Force Field... 186: # Testing molecular formal charges... 173: # Testing Canonical SMILES Generation ... 173: ok 1 # number of heavy atoms match 173: ok 2 # number of heavy atoms match 173: ok 3 # number of heavy atoms match 173: ok 4 # number of heavy atoms match 173: ok 5 # number of heavy atoms match 173: ok 6 # number of heavy atoms match 173: ok 7 # number of heavy atoms match 173: ok 8 # number of heavy atoms match 173: ok 9 # number of heavy atoms match 173: ok 10 # number of heavy atoms match 173: ok 11 # number of heavy atoms match 173: ok 12 # number of heavy atoms match 173: ok 13 # number of heavy atoms match 173: ok 14 # number of heavy atoms match 173: ok 15 # number of heavy atoms match 173: ok 16 # number of heavy atoms match 173: ok 17 # number of heavy atoms match 173: ok 18 # number of heavy atoms match 173: ok 19 # number of heavy atoms match 173: ok 20 # number of heavy atoms match 173: ok 21 # number of heavy atoms match 173: ok 22 # number of heavy atoms match 173: ok 23 # number of heavy atoms match 173: ok 24 # number of heavy atoms match 173: ok 25 # number of heavy atoms match 173: ok 26 # number of heavy atoms match 173: ok 27 # number of heavy atoms match 173: ok 28 # number of heavy atoms match 173: ok 29 # number of heavy atoms match 173: ok 30 # number of heavy atoms match 173: ok 31 # number of heavy atoms match 173: ok 32 # number of heavy atoms match 173: ok 33 # number of heavy atoms match 173: ok 34 # number of heavy atoms match 173: ok 35 # number of heavy atoms match 173: ok 36 # number of heavy atoms match 173: ok 37 # number of heavy atoms match 173: ok 38 # number of heavy atoms match 173: ok 39 # number of heavy atoms match 173: ok 40 # number of heavy atoms match 173: ok 41 # number of heavy atoms match 173: ok 42 # number of heavy atoms match 173: ok 43 # number of heavy atoms match 173: ok 44 # number of heavy atoms match 173: ok 45 # number of heavy atoms match 173: ok 46 # number of heavy atoms match 173: ok 47 # number of heavy atoms match 173: ok 48 # number of heavy atoms match 173: ok 49 # number of heavy atoms match 173: ok 50 # number of heavy atoms match 173: ok 51 # number of heavy atoms match 173: ok 52 # number of heavy atoms match 173: ok 53 # number of heavy atoms match 173: ok 54 # number of heavy atoms match 173: ok 55 # number of heavy atoms match 173: ok 56 # number of heavy atoms match 173: ok 57 # number of heavy atoms match 173: ok 58 # number of heavy atoms match 173: ok 59 # number of heavy atoms match 173: ok 60 # number of heavy atoms match 173: ok 61 # number of heavy atoms match 173: ok 62 # number of heavy atoms match 173: ok 63 # number of heavy atoms match 173: ok 64 # number of heavy atoms match 173: ok 65 # number of heavy atoms match 173: ok 66 # number of heavy atoms match 173: ok 67 # number of heavy atoms match 173: ok 68 # number of heavy atoms match 173: ok 69 # number of heavy atoms match 173: ok 70 # number of heavy atoms match 173: ok 71 # number of heavy atoms match 173: ok 72 # number of heavy atoms match 173: ok 73 # number of heavy atoms match 173: ok 74 # number of heavy atoms match 173: ok 75 # number of heavy atoms match 173: ok 76 # number of heavy atoms match 173: ok 77 # number of heavy atoms match 173: ok 78 # number of heavy atoms match 173: ok 79 # number of heavy atoms match 173: ok 80 # number of heavy atoms match 173: ok 81 # number of heavy atoms match 173: ok 82 # number of heavy atoms match 173: ok 83 # number of heavy atoms match 173: ok 84 # number of heavy atoms match 173: ok 85 # number of heavy atoms match 173: ok 86 # number of heavy atoms match 173: ok 87 # number of heavy atoms match 173: ok 88 # number of heavy atoms match 173: ok 89 # number of heavy atoms match 173: ok 90 # number of heavy atoms match 173: ok 91 # number of heavy atoms match 173: ok 92 # number of heavy atoms match 173: ok 93 # number of heavy atoms match 173: ok 94 # number of heavy atoms match 173: ok 95 # number of heavy atoms match 173: ok 96 # number of heavy atoms match 173: ok 97 # number of heavy atoms match 173: ok 98 # number of heavy atoms match 173: ok 99 # number of heavy atoms match 173: ok 100 # number of heavy atoms match 173: ok 101 # number of heavy atoms match 173: ok 102 # number of heavy atoms match 173: ok 103 # number of heavy atoms match 173: ok 104 # number of heavy atoms match 173: ok 105 # number of heavy atoms match 173: ok 106 # number of heavy atoms match 173: ok 107 # number of heavy atoms match 173: ok 108 # number of heavy atoms match 173: ok 109 # number of heavy atoms match 173: ok 110 # number of heavy atoms match 173: ok 111 # number of heavy atoms match 173: ok 112 # number of heavy atoms match 188: # Testing molecular formulas... 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k2o_rfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3t_brz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3u_iad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4g_aiq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4h_apq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k5s_gro.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k70_hpy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k74_544.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7e_iag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7f_iav.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k90_3at.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kak_fnp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kav_fep.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbo_340.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbq_936.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kc7_ppr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kdk_dht.sdf 173: ok 113 # number of heavy atoms match 173: ok 114 # number of heavy atoms match 173: ok 115 # number of heavy atoms match 173: ok 116 # number of heavy atoms match 173: ok 117 # number of heavy atoms match 173: ok 118 # number of heavy atoms match 173: ok 119 # number of heavy atoms match 173: ok 120 # number of heavy atoms match 173: ok 121 # number of heavy atoms match 173: ok 122 # number of heavy atoms match 173: ok 123 # number of heavy atoms match 173: ok 124 # number of heavy atoms match 173: ok 125 # number of heavy atoms match 173: ok 126 # number of heavy atoms match 173: ok 127 # number of heavy atoms match 173: ok 128 # number of heavy atoms match 173: ok 129 # number of heavy atoms match 173: ok 130 # number of heavy atoms match 173: ok 131 # number of heavy atoms match 173: ok 132 # number of heavy atoms match 173: ok 133 # number of heavy atoms match 173: ok 134 # number of heavy atoms match 173: ok 135 # number of heavy atoms match 173: ok 136 # number of heavy atoms match 173: ok 137 # number of heavy atoms match 173: ok 138 # number of heavy atoms match 173: ok 139 # number of heavy atoms match 173: ok 140 # number of heavy atoms match 173: ok 141 # number of heavy atoms match 173: ok 142 # number of heavy atoms match 173: ok 143 # number of heavy atoms match 173: ok 144 # number of heavy atoms match 173: ok 145 # number of heavy atoms match 173: ok 146 # number of heavy atoms match 173: ok 147 # number of heavy atoms match 173: ok 148 # number of heavy atoms match 173: ok 149 # number of heavy atoms match 173: ok 150 # number of heavy atoms match 173: ok 151 # number of heavy atoms match 173: ok 152 # number of heavy atoms match 173: ok 153 # number of heavy atoms match 173: ok 154 # number of heavy atoms match 173: ok 155 # number of heavy atoms match 173: ok 156 # number of heavy atoms match 173: ok 157 # number of heavy atoms match 173: ok 158 # number of heavy atoms match 173: ok 159 # number of heavy atoms match 173: ok 160 # number of heavy atoms match 173: ok 161 # number of heavy atoms match 173: ok 162 # number of heavy atoms match 173: ok 163 # number of heavy atoms match 173: ok 164 # number of heavy atoms match 173: ok 165 # number of heavy atoms match 173: ok 166 # number of heavy atoms match 173: ok 167 # number of heavy atoms match 173: ok 168 # number of heavy atoms match 173: ok 169 # number of heavy atoms match 173: ok 170 # number of heavy atoms match 173: ok 171 # number of heavy atoms match 173: ok 172 # number of heavy atoms match 173: ok 173 # number of heavy atoms match 173: ok 174 # number of heavy atoms match 173: ok 175 # number of heavy atoms match 173: ok 176 # number of heavy atoms match 173: ok 177 # number of heavy atoms match 173: ok 178 # number of heavy atoms match 173: ok 179 # number of heavy atoms match 173: ok 180 # number of heavy atoms match 173: ok 181 # number of heavy atoms match 173: ok 182 # number of heavy atoms match 173: ok 183 # number of heavy atoms match 173: ok 184 # number of heavy atoms match 173: ok 185 # number of heavy atoms match 173: ok 186 # number of heavy atoms match 173: ok 187 # number of heavy atoms match 173: ok 188 # number of heavy atoms match 173: ok 189 # number of heavy atoms match 173: ok 190 # number of heavy atoms match 173: ok 191 # number of heavy atoms match 173: ok 192 # number of heavy atoms match 173: ok 193 # number of heavy atoms match 173: ok 194 # number of heavy atoms match 173: ok 195 # number of heavy atoms match 173: ok 196 # number of heavy atoms match 173: ok 197 # number of heavy atoms match 173: ok 198 # number of heavy atoms match 173: ok 199 # number of heavy atoms match 173: ok 200 # number of heavy atoms match 173: ok 201 # number of heavy atoms match 173: ok 202 # number of heavy atoms match 173: ok 203 # number of heavy atoms match 173: ok 204 # number of heavy atoms match 173: ok 205 # number of heavy atoms match 173: ok 206 # number of heavy atoms match 173: ok 207 # number of heavy atoms match 173: ok 208 # number of heavy atoms match 173: ok 209 # number of heavy atoms match 173: ok 210 # number of heavy atoms match 173: ok 211 # number of heavy atoms match 173: ok 212 # number of heavy atoms match 173: ok 213 # number of heavy atoms match 173: ok 214 # number of heavy atoms match 173: ok 215 # number of heavy atoms match 173: ok 216 # number of heavy atoms match 173: ok 217 # number of heavy atoms match 173: ok 218 # number of heavy atoms match 173: ok 219 # number of heavy atoms match 173: ok 220 # number of heavy atoms match 173: ok 221 # number of heavy atoms match 173: ok 222 # number of heavy atoms match 173: ok 223 # number of heavy atoms match 185: ok 1 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) 185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) 185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) 185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) 185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) 185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) 185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) 185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) 185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) 185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) 185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) 185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) 185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) 185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) 185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) 185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) 185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) 185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) 185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) 185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) 185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) 185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) 185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) 185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) 185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) 185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) 185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) 185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) 185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) 185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) 185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) 185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) 185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) 185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) 185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) 185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) 185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) 185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) 185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) 185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) 185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) 185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) 185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) 185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) 185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) 185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) 185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) 185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) 185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) 185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) 185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) 185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) 185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) 185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) 185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) 185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) 185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) 185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) 185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) 185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) 185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) 185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) 185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) 185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) 185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) 185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) 185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) 185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) 185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) 185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) 185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) 185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) 185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) 185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) 185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) 185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) 185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) 185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) 185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) 185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) 185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) 185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) 185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) 185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) 185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) 185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) 185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) 185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) 185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) 185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) 185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) 185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) 185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) 185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) 185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) 185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) 185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) 185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) 185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) 185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) 185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) 185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) 185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) 185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) 185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) 185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) 185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) 185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) 185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) 185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) 185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) 185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) 185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) 185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) 185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) 185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) 185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) 185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke6_ls2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke7_ls3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke8_ls4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kek_htl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgj_fl8.sdf 169/229 Test #166: test_maereader_2 ................. Passed 0.51 sec test 189 Start 189: test_internalcoord_1 189: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "internalcoord" "1" 189: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 189: Environment variables: 189: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 189: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 189: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgt_pml.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1khf_pep.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki3_pe2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki4_btd.sdf 185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) 185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) 185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) 185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) 185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) 185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) 185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) 185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) 185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) 185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) 185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) 185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) 185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) 185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) 185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) 185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) 185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) 185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) 185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) 185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) 185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) 178: ok 1 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) 178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) 178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) 178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) 178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) 178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) 178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) 178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) 178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) 178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) 178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) 178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) 178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) 178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) 178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) 178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) 178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) 178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) 178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) 178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) 178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) 178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) 178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) 178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) 178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) 178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) 185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) 185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) 185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) 185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) 185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) 185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) 185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) 185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) 185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) 185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) 185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) 185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) 185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) 185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) 185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) 185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) 185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) 185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) 185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) 185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) 185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) 185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) 185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) 185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) 185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) 185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) 187: # Unit tests for OBFormat 187: 1..4 187: ok 1 187: ok 2 187: ok 3 187: ok 4 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) 185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) 185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) 185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 2 # gradients 185: ok 3 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 1.733, 15.535, -2.708) ( 1.768, 15.569, -2.688) ( 2.02, 0.22, 0.73) 185: bond ( 36.601, -0.298, 9.660) ( 36.629, -0.276, 9.662) ( 0.08, 0.65, 0.02) 185: angle (-34.951, 16.312, -8.707) (-34.945, 16.324, -8.707) ( 0.02, 0.07, 0.00) 185: torsion ( 0.899, 0.109, -3.428) ( 0.900, 0.109, -3.411) ( 0.10, 0.00, 0.49) 185: oop ( -0.001, -0.000, 0.001) ( -0.000, -0.000, 0.002) ( 0.00, 0.00, 0.00) 185: vdw ( -0.816, -0.587, -0.234) ( -0.816, -0.587, -0.234) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (151.770, -56.591, -673.348) (153.483, -56.550, -652.718) ( 1.13, 0.07, 3.06) 185: bond (-73.273, -40.784, -20.641) (-73.245, -40.761, -20.639) ( 0.04, 0.06, 0.01) 185: angle ( 49.771, -31.536, 12.075) ( 49.779, -31.523, 12.077) ( 0.02, 0.04, 0.02) 185: torsion (175.271, 15.729, -664.778) (176.947, 15.734, -644.154) ( 0.96, 0.03, 3.10) 185: oop ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 11.806, -5.798, 2.973) ( 11.813, -5.787, 2.977) ( 0.06, 0.19, 0.14) 185: bond ( 2.228, 3.391, 0.698) ( 2.233, 3.401, 0.698) ( 0.20, 0.30, 0.03) 185: angle ( 13.563, -9.579, 3.275) ( 13.565, -9.578, 3.275) ( 0.02, 0.01, 0.00) 185: torsion ( -0.011, -0.001, 0.038) ( -0.011, -0.001, 0.041) ( 0.00, 0.00, 0.01) 185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.974, 0.392, -1.037) ( -3.974, 0.392, -1.037) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 14.242, 5.943, 3.893) ( 14.248, 5.955, 3.897) ( 0.04, 0.21, 0.10) 185: bond ( 3.136, -6.002, 0.637) ( 3.139, -5.991, 0.637) ( 0.10, 0.19, 0.01) 185: angle ( 22.453, 12.440, 6.327) ( 22.455, 12.441, 6.327) ( 0.01, 0.01, 0.00) 185: torsion ( 0.013, 0.002, -0.055) ( 0.014, 0.002, -0.052) ( 0.00, 0.00, 0.02) 185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.361, -0.496, -3.015) (-11.361, -0.496, -3.015) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-17.209, -11.517, -0.591) (-17.203, -11.504, -0.586) ( 0.04, 0.11, 0.32) 185: bond ( 0.266, -0.558, 0.053) ( 0.269, -0.546, 0.054) ( 0.08, 0.66, 0.00) 185: angle (-20.390, -10.603, -5.721) (-20.387, -10.602, -5.720) ( 0.01, 0.01, 0.00) 185: torsion ( -1.066, -0.129, 4.031) ( -1.065, -0.129, 4.036) ( 0.03, 0.00, 0.13) 185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 3.981, -0.227, 1.044) ( 3.981, -0.227, 1.044) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-372.179, 47.701, 1341.442) (-363.825, 47.767, 1443.549) ( 2.24, 0.14, 7.61) 185: bond ( 44.275, 62.791, 13.700) ( 44.295, 62.831, 13.702) ( 0.04, 0.06, 0.01) 185: angle (-26.067, 19.537, -6.133) (-26.059, 19.542, -6.123) ( 0.03, 0.02, 0.15) 185: torsion (-401.951, -35.014, 1330.809) (-393.626, -34.991, 1432.904) ( 2.07, 0.07, 7.67) 185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 11.565, 0.386, 3.065) ( 11.565, 0.386, 3.065) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (197.185, 4.513, -825.382) (199.717, 4.550, -794.431) ( 1.28, 0.80, 3.75) 185: bond (-13.334, -18.685, -4.116) (-13.320, -18.657, -4.115) ( 0.11, 0.15, 0.04) 185: angle ( -4.410, 3.395, -1.131) ( -4.408, 3.396, -1.128) ( 0.04, 0.03, 0.25) 185: torsion (214.325, 19.270, -820.312) (216.841, 19.277, -789.365) ( 1.17, 0.04, 3.77) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.604, 0.534, 0.177) ( 0.604, 0.534, 0.177) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 4 # gradients 185: ok 5 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 40.034, 81.741, -137.730) ( 40.064, 81.759, -137.705) ( 0.07, 0.02, 0.02) 185: bond ( 80.618, 6.003, -10.147) ( 80.638, 6.021, -10.129) ( 0.02, 0.30, 0.18) 185: angle (-26.047, 65.441, -112.824) (-26.038, 65.449, -112.813) ( 0.04, 0.01, 0.01) 185: torsion ( -0.314, 2.650, -1.502) ( -0.314, 2.652, -1.500) ( 0.00, 0.10, 0.13) 185: oop ( -0.000, 0.071, 0.042) ( -0.000, 0.060, 0.035) ( 0.00, 0.08, 0.03) 185: vdw (-14.222, 7.576, -13.299) (-14.222, 7.576, -13.299) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-77.104, -139.691, 232.139) (-77.049, -139.571, 232.243) ( 0.07, 0.09, 0.04) 185: bond ( 24.274, -26.329, 45.326) ( 24.304, -26.317, 45.362) ( 0.12, 0.05, 0.08) 185: angle (-101.417, -109.290, 188.550) (-101.392, -109.285, 188.561) ( 0.02, 0.00, 0.01) 185: torsion ( 0.039, -3.547, -1.434) ( 0.039, -3.539, -1.431) ( 0.00, 0.23, 0.20) 185: oop ( -0.000, -0.525, -0.303) ( -0.000, -0.430, -0.249) ( 0.00, 5.00, 1.64) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-31.877, -2.025, 1.109) (-31.862, -2.034, 1.121) ( 0.05, 0.45, 1.05) 185: bond (-14.354, -14.094, 24.209) (-14.347, -14.088, 24.229) ( 0.05, 0.05, 0.08) 185: angle (-20.650, 5.239, -9.179) (-20.642, 5.239, -9.177) ( 0.04, 0.01, 0.02) 185: torsion ( 0.001, -1.001, -0.581) ( 0.001, -0.999, -0.580) ( 0.00, 0.22, 0.04) 185: oop ( -0.000, 0.093, 0.054) ( -0.000, 0.075, 0.043) ( 0.00, 0.17, 0.06) 185: vdw ( 3.126, 7.739, -13.395) ( 3.126, 7.739, -13.395) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 95.636, 128.805, -196.780) ( 95.687, 128.644, -196.844) ( 0.05, 0.13, 0.03) 185: bond (-89.693, 75.277, -132.994) (-89.659, 75.286, -132.965) ( 0.04, 0.01, 0.02) 185: angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01) 185: torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05) 185: oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55) 189: # Unit tests for z-matrix conversion 189: 1..2 189: ok 1 189: ok 2 185: vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08) 185: bond (-38.907, -40.200, 71.261) (-38.903, -40.195, 71.275) ( 0.01, 0.01, 0.02) 185: angle (-37.911, 9.172, -15.518) (-37.907, 9.172, -15.518) ( 0.01, 0.00, 0.00) 185: torsion ( -0.075, -6.078, -3.468) ( -0.075, -6.075, -3.467) ( 0.00, 0.04, 0.02) 185: oop ( -0.001, -0.383, -0.216) ( -0.000, -0.313, -0.177) ( 0.00, 2.70, 0.86) 185: vdw ( 15.846, -8.100, 14.165) ( 15.846, -8.100, 14.166) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 90.579, -16.110, 22.603) ( 90.602, -16.055, 22.637) ( 0.03, 0.34, 0.15) 185: bond ( 82.156, 3.085, -4.208) ( 82.179, 3.085, -4.208) ( 0.03, 0.01, 0.01) 185: angle ( 1.185, -9.564, 16.125) ( 1.185, -9.562, 16.129) ( 0.00, 0.01, 0.02) 185: torsion ( 0.017, -2.241, -1.310) ( 0.017, -2.239, -1.309) ( 0.00, 0.08, 0.05) 185: oop ( 0.003, -0.360, -0.206) ( 0.003, -0.308, -0.176) ( 0.00, 1.90, 0.62) 185: vdw ( 7.218, -7.031, 12.201) ( 7.218, -7.031, 12.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-15.415, -45.825, 3.849) (-15.412, -45.812, 3.852) ( 0.02, 0.03, 0.06) 185: bond (-12.697, -43.343, 0.901) (-12.696, -43.331, 0.901) ( 0.01, 0.03, 0.02) 185: angle ( 3.867, -1.050, 4.033) ( 3.869, -1.050, 4.035) ( 0.07, 0.02, 0.05) 185: torsion ( 0.147, -0.013, 1.444) ( 0.147, -0.013, 1.445) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.732, -1.418, -2.528) ( -6.732, -1.418, -2.528) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-15.654, 19.646, 41.522) (-15.650, 19.651, 41.533) ( 0.02, 0.02, 0.03) 185: bond (-12.853, 20.568, 38.148) (-12.852, 20.570, 38.158) ( 0.01, 0.01, 0.03) 185: angle ( 3.943, -2.997, 2.943) ( 3.946, -2.995, 2.944) ( 0.06, 0.05, 0.02) 185: torsion ( 0.102, -0.850, 0.492) ( 0.102, -0.850, 0.492) ( 0.00, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.846, 2.925, -0.061) ( -6.846, 2.925, -0.061) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-25.346, 18.925, -33.125) (-25.341, 18.930, -33.115) ( 0.02, 0.03, 0.03) 185: bond (-18.667, 18.966, -32.631) (-18.664, 18.968, -32.623) ( 0.01, 0.01, 0.03) 185: angle ( 3.528, 0.851, -1.525) ( 3.530, 0.852, -1.524) ( 0.06, 0.14, 0.06) 185: torsion ( 0.000, -0.208, -0.121) ( 0.000, -0.208, -0.121) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.207, -0.683, 1.153) (-10.207, -0.683, 1.153) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 6 # gradients 185: ok 7 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-124.901, 251.533, -128.003) (-124.865, 251.566, -127.974) ( 0.03, 0.01, 0.02) 185: bond (-241.892, 155.872, -136.876) (-241.868, 155.893, -136.855) ( 0.01, 0.01, 0.02) 185: angle ( 70.553, 74.197, -4.267) ( 70.564, 74.208, -4.258) ( 0.02, 0.02, 0.22) 185: torsion ( -4.351, 0.235, 7.936) ( -4.351, 0.234, 7.936) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 50.789, 21.230, 5.204) ( 50.790, 21.230, 5.204) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (103.796, -158.227, 60.957) (103.798, -158.154, 61.078) ( 0.00, 0.05, 0.20) 185: bond (177.662, -154.078, 115.966) (177.695, -154.065, 115.971) ( 0.02, 0.01, 0.00) 185: angle (-79.371, 2.427, -37.672) (-79.369, 2.439, -37.667) ( 0.00, 0.49, 0.01) 185: torsion ( 5.287, -6.260, -16.624) ( 5.287, -6.260, -16.625) ( 0.00, 0.00, 0.00) 185: oop ( 0.219, -0.317, -0.712) ( 0.185, -0.268, -0.601) ( 0.74, 1.57, 7.93) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 21.862, -52.031, -15.008) ( 21.866, -52.018, -15.006) ( 0.02, 0.03, 0.02) 185: bond ( -1.880, -40.652, -7.746) ( -1.881, -40.638, -7.745) ( 0.01, 0.03, 0.00) 185: angle (-29.923, 3.090, -8.952) (-29.920, 3.090, -8.950) ( 0.01, 0.00, 0.03) 185: torsion ( 2.863, 0.677, -4.249) ( 2.863, 0.677, -4.249) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 50.802, -15.147, 5.939) ( 50.803, -15.147, 5.938) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 43.159, 11.809, -5.068) ( 43.170, 11.813, -5.064) ( 0.03, 0.03, 0.08) 185: bond ( 36.898, 15.124, -16.150) ( 36.908, 15.126, -16.149) ( 0.03, 0.01, 0.01) 185: angle ( 6.027, -6.123, 8.042) ( 6.028, -6.120, 8.044) ( 0.02, 0.04, 0.03) 185: torsion ( 0.162, 2.832, 3.024) ( 0.162, 2.831, 3.023) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.072, -0.024, 0.017) ( 0.072, -0.024, 0.017) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 0.303, -0.949, 47.273) ( 0.306, -0.946, 47.286) ( 0.08, 0.24, 0.03) 185: bond ( -0.494, 7.245, 42.986) ( -0.494, 7.245, 42.999) ( 0.01, 0.00, 0.03) 185: angle ( -1.773, -6.965, 1.153) ( -1.770, -6.962, 1.153) ( 0.17, 0.04, 0.01) 185: torsion ( -1.143, -1.515, 0.242) ( -1.143, -1.515, 0.242) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.713, 0.287, 2.892) ( 3.714, 0.287, 2.892) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 88.097, -104.739, 97.655) ( 88.280, -104.887, 97.246) ( 0.21, 0.14, 0.42) 185: bond ( 21.237, -20.013, 15.611) ( 21.279, -19.990, 15.619) ( 0.20, 0.12, 0.06) 185: angle (101.256, -103.551, 78.175) (101.266, -103.532, 78.178) ( 0.01, 0.02, 0.00) 185: torsion ( -2.958, 4.240, 10.109) ( -2.958, 4.240, 10.110) ( 0.00, 0.00, 0.01) 185: oop ( -0.747, 1.091, 2.439) ( -0.616, 0.902, 2.017) ( 9.75, 17.37, 17.30) 185: vdw (-30.691, 13.494, -8.679) (-30.690, 13.494, -8.679) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 39.508, 46.688, -7.338) ( 39.476, 46.782, -7.144) ( 0.08, 0.20, 2.64) 185: bond ( 9.695, -4.494, 4.946) ( 9.718, -4.489, 4.951) ( 0.24, 0.11, 0.12) 185: angle ( 30.142, 50.853, -13.053) ( 30.144, 50.859, -13.052) ( 0.01, 0.01, 0.00) 185: torsion ( -0.506, 0.733, 1.657) ( -0.506, 0.733, 1.657) ( 0.00, 0.00, 0.02) 185: oop ( 0.263, -0.386, -0.867) ( 0.206, -0.303, -0.679) ( 1.49, 3.22, 16.24) 185: vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26) 170/229 Test #187: test_format_1 .................... Passed 0.21 sec 171/229 Test #189: test_internalcoord_1 ............. Passed 0.03 sec test 190 Start 190: test_invalidsmarts_1 190: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmarts" "1" 190: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 190: Environment variables: 190: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 190: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 190: Test timeout computed to be: 1500 test 191 Start 191: test_invalidsmiles_1 191: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmiles" "1" 191: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 191: Environment variables: 191: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 191: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 191: Test timeout computed to be: 1500 185: bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01) 185: angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00) 185: torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01) 185: oop ( 0.265, -0.389, -0.867) ( 0.225, -0.331, -0.737) ( 1.04, 2.27, 11.28) 185: vdw (-74.605, -19.821, -5.352) (-74.603, -19.821, -5.352) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 8 # gradients 185: ok 9 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 79.151, -113.281, 196.799) ( 74.305, -106.332, 184.856) ( 6.12, 6.13, 6.07) 185: bond (101.517, -143.650, 249.265) (101.546, -143.623, 249.282) ( 0.03, 0.02, 0.01) 185: angle (-32.943, 45.373, -78.416) (-32.934, 45.383, -78.405) ( 0.03, 0.02, 0.01) 185: torsion ( -0.022, -0.007, -0.017) ( -0.021, -0.007, -0.016) ( 0.00, 0.00, 0.00) 185: oop ( 10.599, -14.997, 25.967) ( 5.714, -8.085, 13.995) (46.09, 46.09, 46.10) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-197.774, -4.633, 7.852) (-197.736, -7.194, 12.372) ( 0.02, 55.28, 57.56) 185: bond (-220.390, -0.005, 0.000) (-220.363, 0.015, 0.020) ( 0.01, 0.01, 0.00) 185: angle ( -0.050, -17.052, 29.460) ( -0.039, -17.041, 29.469) ( 0.05, 0.06, 0.03) 185: torsion ( 0.000, 0.010, -0.003) ( 0.000, 0.009, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( 0.000, 5.624, -9.738) ( 0.000, 3.032, -5.248) ( 0.00, 46.09, 46.11) 185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 35.790, 182.731, 7.817) ( 38.267, 181.903, 12.337) ( 6.92, 0.45, 57.83) 185: bond ( 73.413, 207.701, -0.104) ( 73.434, 207.728, -0.084) ( 0.03, 0.01, 0.21) 185: angle ( 16.533, -6.005, 29.483) ( 16.544, -5.994, 29.492) ( 0.07, 0.18, 0.03) 185: torsion ( 0.009, -0.004, 0.023) ( 0.010, -0.003, 0.023) ( 0.00, 0.00, 0.00) 185: oop ( -5.302, 1.878, -9.738) ( -2.858, 1.012, -5.248) (46.09, 46.09, 46.11) 185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 34.911, -98.106, -154.854) ( 37.386, -101.529, -151.827) ( 7.09, 3.49, 1.95) 185: bond ( 73.430, -103.943, -180.098) ( 73.451, -103.921, -180.073) ( 0.03, 0.02, 0.01) 185: angle ( 16.165, -22.410, 19.547) ( 16.176, -22.400, 19.557) ( 0.07, 0.05, 0.05) 185: torsion ( -0.002, 0.009, -0.006) ( -0.001, 0.009, -0.006) ( 0.00, 0.00, 0.00) 185: oop ( -5.297, 7.495, -6.490) ( -2.855, 4.040, -3.498) (46.10, 46.10, 46.10) 185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 31.635, 91.501, 0.054) ( 31.641, 91.514, 0.056) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.323, -0.114, -0.029) ( -0.320, -0.113, -0.027) ( 0.10, 0.00, 0.01) 185: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-28.211, -39.950, 69.376) (-28.206, -39.946, 69.386) ( 0.02, 0.01, 0.01) 185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.129, 0.063, 0.091) ( 0.132, 0.065, 0.091) ( 0.04, 0.01, 0.01) 185: torsion ( -0.000, 0.004, 0.002) ( 0.000, 0.004, 0.002) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 32.891, -45.899, -79.600) ( 32.897, -45.895, -79.590) ( 0.02, 0.01, 0.01) 185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) 185: angle ( 0.224, 0.070, -0.135) ( 0.227, 0.072, -0.134) ( 0.07, 0.01, 0.01) 185: torsion ( -0.000, -0.006, 0.004) ( 0.000, -0.006, 0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 81.326, -9.585, -5.836) ( 81.340, -9.581, -5.834) ( 0.02, 0.04, 0.04) 185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, 0.398, -0.043) ( 0.000, 0.401, -0.041) ( 0.00, 0.13, 0.01) 185: torsion ( -0.000, -0.000, -0.002) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-38.408, 31.439, 64.243) (-38.403, 31.445, 64.253) ( 0.01, 0.02, 0.02) 185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.071, -0.115, 0.094) ( 0.073, -0.112, 0.095) ( 0.01, 0.03, 0.01) 185: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-37.054, 19.007, -66.658) (-37.049, 19.013, -66.648) ( 0.01, 0.03, 0.02) 185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) 185: angle ( 0.061, -0.204, -0.143) ( 0.063, -0.202, -0.142) ( 0.01, 0.05, 0.01) 185: torsion ( 0.007, -0.002, -0.004) ( 0.007, -0.002, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 81.329, 9.798, 5.419) ( 81.343, 9.801, 5.423) ( 0.02, 0.03, 0.06) 185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, -0.204, -0.290) ( -0.000, -0.202, -0.287) ( 0.00, 0.04, 0.09) 185: torsion ( -0.000, 0.008, -0.005) ( -0.000, 0.008, -0.005) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) 185: angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01) 185: torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-38.542, -71.364, 5.090) (-38.538, -71.351, 5.094) ( 0.01, 0.02, 0.07) 185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) 185: angle ( 0.029, -0.011, 0.258) ( 0.031, -0.011, 0.261) ( 0.01, 0.00, 0.08) 185: torsion ( 0.014, -0.005, 0.009) ( 0.014, -0.005, 0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 10 # gradients 185: ok 11 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-459.477, 649.250, -1124.640) (-425.030, 600.544, -1040.261) ( 7.50, 7.50, 7.50) 185: bond (-267.083, 377.923, -654.760) (-267.073, 377.932, -654.759) ( 0.00, 0.00, 0.00) 185: angle (-117.641, 165.638, -286.837) (-117.636, 165.643, -286.831) ( 0.00, 0.00, 0.00) 185: torsion ( -0.050, -0.016, -0.038) ( -0.049, -0.016, -0.038) ( 0.00, 0.00, 0.00) 185: oop (-74.704, 105.704, -183.005) (-40.272, 56.984, -98.633) (46.09, 46.09, 46.10) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (909.379, -95.010, 164.381) (909.405, -76.714, 132.762) ( 0.00, 19.26, 19.24) 185: bond (886.759, -0.001, 0.004) (886.777, 0.015, 0.020) ( 0.00, 0.00, 0.01) 185: angle ( -0.046, -62.174, 107.620) ( -0.038, -62.166, 107.627) ( 0.04, 0.01, 0.01) 185: torsion ( 0.000, 0.022, -0.008) ( 0.000, 0.022, -0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -39.647, 68.632) ( 0.000, -21.376, 36.989) ( 0.00, 46.09, 46.11) 185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-248.852, -890.906, 164.380) (-266.049, -884.780, 132.762) ( 6.91, 0.69, 19.24) 185: bond (-296.159, -835.902, -0.100) (-296.142, -835.885, -0.084) ( 0.01, 0.00, 0.16) 185: angle ( 58.775, -20.921, 107.642) ( 58.783, -20.913, 107.649) ( 0.01, 0.04, 0.01) 185: torsion ( 0.022, -0.008, 0.053) ( 0.023, -0.008, 0.053) ( 0.00, 0.00, 0.00) 185: oop ( 37.373, -13.235, 68.633) ( 20.150, -7.136, 36.989) (46.09, 46.09, 46.11) 185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-249.014, 303.413, 853.488) (-266.195, 327.787, 832.430) ( 6.90, 8.03, 2.47) 185: bond (-295.509, 418.119, 723.951) (-295.493, 418.136, 723.968) ( 0.01, 0.00, 0.00) 185: angle ( 58.556, -82.647, 71.621) ( 58.564, -82.640, 71.629) ( 0.01, 0.01, 0.01) 185: torsion ( -0.004, 0.020, -0.014) ( -0.003, 0.021, -0.013) ( 0.00, 0.00, 0.00) 185: oop ( 37.330, -52.822, 45.737) ( 20.122, -28.473, 24.654) (46.10, 46.10, 46.10) 185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) 185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-28.241, -39.940, 69.370) (-28.237, -39.935, 69.380) ( 0.01, 0.01, 0.01) 185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.099, 0.069, 0.081) ( 0.101, 0.070, 0.082) ( 0.02, 0.01, 0.01) 185: torsion ( -0.000, 0.009, 0.005) ( 0.000, 0.009, 0.005) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 32.824, -45.896, -79.574) ( 32.829, -45.891, -79.564) ( 0.02, 0.01, 0.01) 185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) 185: angle ( 0.157, 0.082, -0.114) ( 0.159, 0.084, -0.113) ( 0.03, 0.01, 0.01) 185: torsion ( -0.000, -0.015, 0.009) ( 0.000, -0.015, 0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 81.326, -9.696, -5.838) ( 81.340, -9.693, -5.836) ( 0.02, 0.03, 0.05) 185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, 0.286, -0.043) ( 0.000, 0.289, -0.041) ( 0.00, 0.07, 0.01) 185: torsion ( -0.000, -0.000, -0.004) ( 0.000, 0.000, -0.003) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-38.399, 31.454, 64.238) (-38.395, 31.459, 64.249) ( 0.01, 0.02, 0.02) 185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.079, -0.100, 0.089) ( 0.081, -0.098, 0.090) ( 0.01, 0.02, 0.01) 185: torsion ( 0.000, -0.000, 0.000) ( 0.001, -0.000, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-37.018, 19.050, -66.648) (-37.014, 19.056, -66.638) ( 0.01, 0.03, 0.02) 185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) 185: angle ( 0.088, -0.157, -0.127) ( 0.090, -0.155, -0.126) ( 0.02, 0.03, 0.01) 185: torsion ( 0.016, -0.006, -0.010) ( 0.016, -0.006, -0.010) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 81.329, 9.860, 5.501) ( 81.343, 9.863, 5.504) ( 0.02, 0.03, 0.05) 185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, -0.153, -0.202) ( -0.000, -0.151, -0.199) ( 0.00, 0.03, 0.05) 185: torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) 185: angle ( 0.058, 0.135, 0.054) ( 0.059, 0.137, 0.055) ( 0.01, 0.02, 0.00) 185: torsion ( -0.020, -0.014, 0.000) ( -0.020, -0.014, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-38.494, -71.381, 5.049) (-38.490, -71.368, 5.051) ( 0.01, 0.02, 0.05) 185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) 185: angle ( 0.058, -0.021, 0.205) ( 0.060, -0.021, 0.207) ( 0.01, 0.00, 0.05) 185: torsion ( 0.033, -0.012, 0.020) ( 0.033, -0.012, 0.020) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 12 # gradients 185: ok 13 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-23.613, -2.210, 2.937) (-23.569, -2.180, 2.984) ( 0.18, 1.36, 1.58) 185: bond ( 37.054, -12.937, -8.013) ( 37.079, -12.911, -8.009) ( 0.07, 0.20, 0.05) 185: angle ( 8.962, 10.378, 2.516) ( 8.976, 10.387, 2.517) ( 0.16, 0.08, 0.05) 185: torsion ( 0.413, -0.973, 2.161) ( 0.413, -0.970, 2.180) ( 0.01, 0.23, 0.87) 185: oop ( -0.012, 0.041, -0.132) ( -0.010, 0.035, -0.109) ( 0.00, 0.03, 0.30) 185: vdw (-70.030, 1.280, 6.405) (-70.028, 1.279, 6.405) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( 5.393, 18.793, 11.158) ( 5.423, 18.875, 11.055) ( 0.56, 0.44, 0.92) 185: bond ( 33.675, -25.493, -10.735) ( 33.703, -25.470, -10.732) ( 0.08, 0.09, 0.03) 185: angle ( 5.674, -17.005, -6.268) ( 5.685, -16.993, -6.267) ( 0.19, 0.07, 0.03) 185: torsion ( -0.145, -0.448, 2.063) ( -0.145, -0.446, 2.082) ( 0.00, 0.09, 0.93) 185: oop ( 0.056, -0.262, 0.769) ( 0.047, -0.218, 0.643) ( 0.05, 1.13, 9.71) 185: vdw (-33.868, 62.001, 25.328) (-33.867, 62.002, 25.328) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 1.940, 56.571, 23.255) ( 1.997, 56.545, 23.470) ( 2.94, 0.05, 0.92) 185: bond (-19.349, -52.993, -17.882) (-19.321, -52.969, -17.878) ( 0.14, 0.04, 0.02) 185: angle ( 19.610, 45.310, 15.043) ( 19.622, 45.322, 15.044) ( 0.06, 0.03, 0.01) 185: torsion ( 0.402, -8.286, 20.372) ( 0.402, -8.283, 20.392) ( 0.01, 0.03, 0.10) 185: oop ( -0.091, 0.393, -1.144) ( -0.076, 0.328, -0.954) ( 0.14, 2.57, 16.66) 185: vdw ( 1.369, 72.147, 6.866) ( 1.370, 72.148, 6.866) ( 0.11, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-27.138, -3.592, -19.127) (-27.058, -4.344, -18.348) ( 0.30, 20.92, 4.08) 185: bond (-50.594, 14.579, 8.252) (-50.560, 14.605, 8.256) ( 0.07, 0.18, 0.05) 185: angle (-30.588, -25.587, 20.635) (-30.571, -25.572, 20.639) ( 0.06, 0.06, 0.02) 185: torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08) 185: oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52) 185: vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48) 185: bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02) 185: angle (-15.456, -7.499, -1.323) (-15.444, -7.487, -1.321) ( 0.08, 0.16, 0.14) 185: torsion ( 4.465, -13.505, 34.153) ( 4.466, -13.502, 34.172) ( 0.00, 0.02, 0.06) 185: oop ( 0.262, -1.152, 3.243) ( 0.219, -0.958, 2.700) ( 1.13, 16.82, 16.74) 185: vdw ( 19.269, -64.822, -22.834) ( 19.270, -64.821, -22.833) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-12.291, -27.965, -12.989) (-12.245, -27.951, -12.903) ( 0.37, 0.05, 0.66) 185: bond ( 44.261, 36.517, 8.020) ( 44.289, 36.540, 8.023) ( 0.06, 0.06, 0.04) 185: angle (-13.442, -1.258, 0.913) (-13.431, -1.246, 0.915) ( 0.08, 0.94, 0.13) 185: torsion ( -0.065, 2.436, -2.077) ( -0.065, 2.438, -2.058) ( 0.00, 0.09, 0.91) 185: oop ( -0.038, 0.156, -0.397) ( -0.032, 0.132, -0.334) ( 0.02, 0.39, 2.46) 185: vdw (-43.007, -65.816, -19.449) (-43.007, -65.815, -19.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-25.860, -1.136, 338.779) (-25.614, 0.247, 337.431) ( 0.95, 121.78, 0.40) 185: bond ( 65.767, 140.323, 186.598) ( 65.806, 140.339, 186.620) ( 0.06, 0.01, 0.01) 185: angle (-41.279, 19.132, 42.502) (-41.263, 19.142, 42.512) ( 0.04, 0.05, 0.02) 185: torsion (-46.293, -174.861, 111.475) (-46.292, -174.854, 111.480) ( 0.00, 0.00, 0.00) 185: oop ( -1.261, -6.768, 7.409) ( -1.070, -5.418, 6.024) (15.15, 19.95, 18.69) 185: vdw ( -2.796, 21.037, -9.205) ( -2.795, 21.038, -9.205) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 2.007, -141.218, -337.027) ( 1.906, -139.418, -337.650) ( 5.02, 1.27, 0.18) 185: bond (-148.647, -41.584, -55.210) (-148.617, -41.572, -55.173) ( 0.02, 0.03, 0.07) 185: angle (150.718, -65.909, -63.785) (150.744, -65.902, -63.775) ( 0.02, 0.01, 0.02) 185: torsion (-23.473, 13.213, -231.721) (-23.472, 13.218, -231.720) ( 0.00, 0.04, 0.00) 185: oop ( 1.005, -10.683, 4.518) ( 0.847, -8.909, 3.846) (15.73, 16.60, 14.87) 185: vdw ( 22.404, -36.254, 9.172) ( 22.405, -36.253, 9.172) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-40.105, 25.157, -120.469) (-40.036, 24.105, -119.861) ( 0.17, 4.18, 0.50) 185: bond ( 30.421, -42.975, -81.162) ( 30.425, -42.968, -81.138) ( 0.01, 0.02, 0.03) 185: angle (-97.973, -21.203, -25.506) (-97.964, -21.203, -25.506) ( 0.01, 0.00, 0.00) 185: torsion ( -6.259, 116.531, -64.058) ( -6.259, 116.532, -64.058) ( 0.00, 0.00, 0.00) 185: oop ( -0.265, 5.425, -2.973) ( -0.209, 4.364, -2.389) ( 1.47, 19.56, 19.62) 185: vdw ( 33.971, -32.620, 53.230) ( 33.972, -32.619, 53.231) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 91.167, 5.416, 71.329) ( 91.166, 4.769, 71.373) ( 0.00, 11.95, 0.06) 185: bond (226.913, -56.230, -30.230) (226.943, -56.204, -30.227) ( 0.01, 0.05, 0.01) 185: angle (-194.316, 65.945, -70.440) (-194.300, 65.958, -70.436) ( 0.01, 0.02, 0.01) 185: torsion ( 32.606, -18.848, 156.550) ( 32.607, -18.846, 156.563) ( 0.00, 0.01, 0.01) 185: oop ( 0.229, 4.708, -0.230) ( 0.181, 4.020, -0.205) ( 1.09, 14.62, 0.56) 185: vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki6_ahu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki7_id2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki8_bvd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkf_dpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkq_471.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klk_pmd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klm_spp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmh_ttx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmn_hso.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kms_lih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmv_lii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1knu_ypa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpe_adw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpg_16a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kph_10a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kq0_med.sdf 178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) 178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) 178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) 178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) 178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) 178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) 178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) 178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) 178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) 178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) 178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) 178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) 178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) 178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) 178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) 178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) 178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) 178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) 178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) 178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) 178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) 178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) 178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) 178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) 178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) 178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) 178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) 178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) 178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) 178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) 178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) 173: ok 224 # number of heavy atoms match 173: ok 225 # number of heavy atoms match 173: ok 226 # number of heavy atoms match 173: ok 227 # number of heavy atoms match 173: ok 228 # number of heavy atoms match 173: ok 229 # number of heavy atoms match 173: ok 230 # number of heavy atoms match 173: ok 231 # number of heavy atoms match 173: ok 232 # number of heavy atoms match 173: ok 233 # number of heavy atoms match 173: ok 234 # number of heavy atoms match 173: ok 235 # number of heavy atoms match 173: ok 236 # number of heavy atoms match 173: ok 237 # number of heavy atoms match 173: ok 238 # number of heavy atoms match 173: ok 239 # number of heavy atoms match 173: ok 240 # number of heavy atoms match 173: ok 241 # number of heavy atoms match 173: ok 242 # number of heavy atoms match 173: ok 243 # number of heavy atoms match 173: ok 244 # number of heavy atoms match 173: ok 245 # number of heavy atoms match 173: ok 246 # number of heavy atoms match 173: ok 247 # number of heavy atoms match 173: ok 248 # number of heavy atoms match 173: ok 249 # number of heavy atoms match 173: ok 250 # number of heavy atoms match 173: ok 251 # number of heavy atoms match 173: ok 252 # number of heavy atoms match 173: ok 253 # number of heavy atoms match 173: ok 254 # number of heavy atoms match 173: ok 255 # number of heavy atoms match 173: ok 256 # number of heavy atoms match 173: ok 257 # number of heavy atoms match 173: ok 258 # number of heavy atoms match 173: ok 259 # number of heavy atoms match 173: ok 260 # number of heavy atoms match 173: ok 261 # number of heavy atoms match 173: ok 262 # number of heavy atoms match 173: ok 263 # number of heavy atoms match 173: ok 264 # number of heavy atoms match 173: ok 265 # number of heavy atoms match 173: ok 266 # number of heavy atoms match 173: ok 267 # number of heavy atoms match 173: ok 268 # number of heavy atoms match 173: ok 269 # number of heavy atoms match 173: ok 270 # number of heavy atoms match 173: ok 271 # number of heavy atoms match 173: ok 272 # number of heavy atoms match 173: ok 273 # number of heavy atoms match 173: ok 274 # number of heavy atoms match 173: ok 275 # number of heavy atoms match 173: ok 276 # number of heavy atoms match 173: ok 277 # number of heavy atoms match 173: ok 278 # number of heavy atoms match 173: ok 279 # number of heavy atoms match 173: ok 280 # number of heavy atoms match 173: ok 281 # number of heavy atoms match 173: ok 282 # number of heavy atoms match 173: ok 283 # number of heavy atoms match 173: ok 284 # number of heavy atoms match 173: ok 285 # number of heavy atoms match 173: ok 286 # number of heavy atoms match 173: ok 287 # number of heavy atoms match 173: ok 288 # number of heavy atoms match 173: ok 289 # number of heavy atoms match 173: ok 290 # number of heavy atoms match 173: ok 291 # number of heavy atoms match 173: ok 292 # number of heavy atoms match 173: ok 293 # number of heavy atoms match 173: ok 294 # number of heavy atoms match 173: ok 295 # number of heavy atoms match 173: ok 296 # number of heavy atoms match 173: ok 297 # number of heavy atoms match 173: ok 298 # number of heavy atoms match 173: ok 299 # number of heavy atoms match 173: ok 300 # number of heavy atoms match 173: ok 301 # number of heavy atoms match 173: ok 302 # number of heavy atoms match 173: ok 303 # number of heavy atoms match 173: ok 304 # number of heavy atoms match 173: ok 305 # number of heavy atoms match 173: ok 306 # number of heavy atoms match 173: ok 307 # number of heavy atoms match 173: ok 308 # number of heavy atoms match 173: ok 309 # number of heavy atoms match 173: ok 310 # number of heavy atoms match 173: ok 311 # number of heavy atoms match 173: ok 312 # number of heavy atoms match 173: ok 313 # number of heavy atoms match 173: ok 314 # number of heavy atoms match 173: ok 315 # number of heavy atoms match 173: ok 316 # number of heavy atoms match 173: ok 317 # number of heavy atoms match 173: ok 318 # number of heavy atoms match 173: ok 319 # number of heavy atoms match 173: ok 320 # number of heavy atoms match 173: ok 321 # number of heavy atoms match 173: ok 322 # number of heavy atoms match 173: ok 323 # number of heavy atoms match 173: ok 324 # number of heavy atoms match 173: ok 325 # number of heavy atoms match 173: ok 326 # number of heavy atoms match 173: ok 327 # number of heavy atoms match 173: ok 328 # number of heavy atoms match 173: ok 329 # number of heavy atoms match 173: ok 330 # number of heavy atoms match 173: ok 331 # number of heavy atoms match 173: ok 332 # number of heavy atoms match 173: ok 333 # number of heavy atoms match 175: ok 1 # dipole 175: ok 2 # charge 175: ok 3 # charge 175: ok 4 # charge 175: ok 5 # charge 175: ok 6 # charge 175: ok 7 # charge 175: ok 8 # charge 175: ok 9 # charge 175: ok 10 # charge 175: ok 11 # charge 175: ok 12 # charge 175: ok 13 # charge 175: ok 14 # charge 175: ok 15 # charge 175: ok 16 # charge 175: ok 17 # charge 175: ok 18 # charge 175: ok 19 # charge 175: ok 20 # charge 175: ok 21 # charge 175: ok 22 # charge 175: ok 23 # charge 175: ok 24 # charge 175: ok 25 # charge 175: ok 26 # charge 175: ok 27 # charge 175: ok 28 # charge 175: ok 29 # charge 175: ok 30 # charge 175: ok 31 # charge 175: ok 32 # charge 175: ok 33 # charge 175: ok 34 # charge 175: ok 35 # charge 175: ok 36 # charge 175: ok 37 # charge 175: ok 38 # charge 175: ok 39 # charge 175: ok 40 # charge 175: ok 41 # dipole 175: ok 42 # charge 175: ok 43 # charge 175: ok 44 # charge 175: ok 45 # charge 175: ok 46 # charge 175: ok 47 # charge 175: ok 48 # charge 175: ok 49 # dipole 175: ok 50 # charge 175: ok 51 # charge 175: ok 52 # charge 175: ok 53 # charge 175: ok 54 # charge 175: ok 55 # charge 175: ok 56 # charge 175: ok 57 # charge 175: ok 58 # charge 175: ok 59 # dipole 175: ok 60 # charge 175: ok 61 # charge 175: ok 62 # charge 175: ok 63 # charge 175: ok 64 # charge 175: ok 65 # charge 175: ok 66 # charge 175: ok 67 # charge 175: ok 68 # dipole 175: ok 69 # charge 175: ok 70 # charge 175: ok 71 # charge 175: ok 72 # charge 175: ok 73 # charge 175: ok 74 # charge 175: ok 75 # charge 175: ok 76 # charge 175: ok 77 # charge 175: ok 78 # charge 175: ok 79 # charge 175: ok 80 # charge 175: ok 81 # charge 175: ok 82 # dipole 175: ok 83 # charge 175: ok 84 # charge 175: ok 85 # charge 175: ok 86 # charge 175: ok 87 # charge 175: ok 88 # charge 175: ok 89 # charge 175: ok 90 # charge 175: ok 91 # charge 175: ok 92 # charge 175: ok 93 # charge 175: ok 94 # charge 175: ok 95 # charge 175: ok 96 # dipole 175: ok 97 # charge 175: ok 98 # charge 175: ok 99 # charge 175: ok 100 # charge 175: ok 101 # charge 175: ok 102 # charge 175: ok 103 # charge 175: ok 104 # charge 175: ok 105 # charge 175: ok 106 # charge 175: ok 107 # charge 175: ok 108 # charge 175: ok 109 # charge 175: ok 110 # charge 175: ok 111 # charge 175: ok 112 # charge 175: ok 113 # charge 175: ok 114 # charge 175: ok 115 # charge 175: ok 116 # charge 175: ok 117 # charge 175: ok 118 # charge 175: ok 119 # charge 175: ok 120 # charge 175: ok 121 # charge 175: ok 122 # charge 175: ok 123 # charge 175: ok 124 # charge 175: ok 125 # charge 175: ok 126 # charge 175: ok 127 # charge 175: ok 128 # charge 175: ok 129 # charge 175: ok 130 # charge 175: ok 131 # charge 175: ok 132 # charge 175: ok 133 # charge 175: ok 134 # charge 175: ok 135 # charge 175: ok 136 # charge 175: ok 137 # charge 175: ok 138 # charge 175: ok 139 # charge 175: ok 140 # charge 175: ok 141 # charge 175: ok 142 # charge 175: ok 143 # charge 175: ok 144 # charge 175: ok 145 # charge 175: ok 146 # charge 175: ok 147 # charge 175: ok 148 # charge 175: ok 149 # charge 175: ok 150 # charge 175: ok 151 # charge 175: ok 152 # charge 175: ok 153 # charge 175: ok 154 # charge 175: ok 155 # charge 175: ok 156 # charge 175: ok 157 # charge 175: ok 158 # charge 175: ok 159 # charge 175: ok 160 # charge 175: ok 161 # charge 175: ok 162 # dipole 175: ok 163 # charge 175: ok 164 # charge 175: ok 165 # charge 175: ok 166 # charge 175: ok 167 # charge 175: ok 168 # charge 175: ok 169 # charge 175: ok 170 # charge 175: ok 171 # charge 175: ok 172 # charge 175: ok 173 # charge 175: ok 174 # charge 175: ok 175 # charge 175: ok 176 # charge 175: ok 177 # charge 175: ok 178 # charge 175: ok 179 # charge 175: ok 180 # charge 175: ok 181 # charge 175: ok 182 # charge 175: ok 183 # charge 175: ok 184 # charge 175: ok 185 # charge 175: ok 186 # charge 175: ok 187 # dipole 175: ok 188 # charge 175: ok 189 # charge 175: ok 190 # charge 175: ok 191 # charge 175: ok 192 # charge 175: ok 193 # charge 175: ok 194 # charge 175: ok 195 # charge 175: ok 196 # charge 175: ok 197 # charge 175: ok 198 # charge 175: ok 199 # charge 175: ok 200 # charge 175: ok 201 # charge 175: ok 202 # charge 175: ok 203 # charge 175: ok 204 # charge 175: ok 205 # charge 175: ok 206 # charge 175: ok 207 # charge 175: ok 208 # charge 175: ok 209 # charge 175: ok 210 # charge 175: ok 211 # charge 175: ok 212 # charge 175: ok 213 # charge 175: ok 214 # charge 175: ok 215 # charge 175: ok 216 # charge 175: ok 217 # charge 175: ok 218 # charge 175: ok 219 # charge 175: ok 220 # charge 175: ok 221 # charge 175: ok 222 # charge 175: ok 223 # charge 175: ok 224 # charge 175: ok 225 # charge 175: ok 226 # charge 175: ok 227 # charge 175: ok 228 # charge 175: ok 229 # charge 175: ok 230 # charge 175: ok 231 # charge 175: ok 232 # charge 175: ok 233 # charge 175: ok 234 # charge 175: ok 235 # charge 175: ok 236 # charge 175: ok 237 # charge 175: ok 238 # charge 175: ok 239 # charge 175: ok 240 # charge 175: ok 241 # charge 175: ok 242 # charge 175: ok 243 # charge 175: ok 244 # charge 175: ok 245 # charge 175: ok 246 # charge 175: ok 247 # charge 175: ok 248 # dipole 175: ok 249 # charge 175: ok 250 # charge 175: ok 251 # charge 175: ok 252 # charge 175: ok 253 # charge 175: ok 254 # charge 175: ok 255 # charge 175: ok 256 # charge 175: ok 257 # charge 175: ok 258 # charge 175: ok 259 # charge 175: ok 260 # charge 175: ok 261 # charge 175: ok 262 # charge 185: bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10) 185: angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00) 185: torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02) 185: oop ( -0.069, -0.913, -3.501) ( -0.065, -0.731, -2.856) ( 0.03, 16.60, 18.45) 185: vdw ( -0.146, -12.555, -5.360) ( -0.146, -12.555, -5.360) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-93.468, -119.866, 38.940) (-93.411, -119.855, 38.827) ( 0.06, 0.01, 0.29) 185: bond (-186.226, -17.199, -4.867) (-186.184, -17.162, -4.865) ( 0.02, 0.21, 0.05) 185: angle (100.853, -104.886, -7.299) (100.869, -104.868, -7.296) ( 0.02, 0.02, 0.04) 185: torsion ( -3.809, 9.448, 48.069) ( -3.809, 9.448, 48.091) ( 0.00, 0.01, 0.04) 185: oop ( -0.012, 0.289, 1.060) ( -0.013, 0.245, 0.920) ( 0.00, 1.28, 13.28) 185: vdw ( -4.274, -7.518, 1.976) ( -4.274, -7.518, 1.977) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 3.335, 288.444, -76.170) ( 3.362, 288.525, -75.893) ( 0.82, 0.03, 0.36) 185: bond ( 4.828, 149.615, -23.114) ( 4.856, 149.648, -23.113) ( 0.59, 0.02, 0.01) 185: angle ( 58.584, 79.414, -45.322) ( 58.600, 79.429, -45.321) ( 0.03, 0.02, 0.00) 185: torsion ( -0.800, 11.926, -13.399) ( -0.800, 11.927, -13.378) ( 0.02, 0.01, 0.16) 185: oop ( 0.110, -0.159, -1.678) ( 0.091, -0.129, -1.424) ( 0.21, 0.48, 15.12) 185: vdw (-59.388, 47.647, 7.343) (-59.386, 47.650, 7.343) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 97.961, 147.551, 113.911) ( 98.001, 147.592, 113.202) ( 0.04, 0.03, 0.62) 185: bond (-154.829, 111.469, -0.872) (-154.804, 111.501, -0.871) ( 0.02, 0.03, 0.09) 185: angle (248.150, 36.634, 82.756) (248.166, 36.648, 82.756) ( 0.01, 0.04, 0.00) 185: torsion ( -1.838, -9.032, 27.518) ( -1.838, -9.032, 27.541) ( 0.02, 0.00, 0.08) 185: oop ( -0.039, 0.000, 3.201) ( -0.040, -0.006, 2.469) ( 0.00, 0.00, 22.88) 185: vdw ( 6.518, 8.480, 1.307) ( 6.518, 8.480, 1.307) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (-105.638, -92.389, 26.667) (-105.524, -92.343, 27.540) ( 0.11, 0.05, 3.28) 185: bond ( 53.724, -43.269, -13.811) ( 53.752, -43.241, -13.809) ( 0.05, 0.06, 0.01) 185: angle (-150.033, -101.179, -4.308) (-150.019, -101.165, -4.309) ( 0.01, 0.01, 0.01) 185: torsion (-12.547, -1.115, 45.037) (-12.546, -1.115, 45.061) ( 0.00, 0.01, 0.05) 185: oop ( -0.413, 0.024, -4.236) ( -0.342, 0.027, -3.386) ( 2.93, 0.01, 20.05) 185: vdw ( 3.631, 53.150, 3.984) ( 3.631, 53.151, 3.984) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-73.437, 0.837, 32.603) (-73.425, 0.887, 32.365) ( 0.02, 4.21, 0.73) 185: bond ( 50.547, -70.937, -15.049) ( 50.574, -70.910, -15.048) ( 0.05, 0.04, 0.01) 185: angle (-70.177, 42.637, 8.768) (-70.165, 42.649, 8.768) ( 0.02, 0.03, 0.00) 185: torsion ( 3.371, -2.144, 22.650) ( 3.371, -2.143, 22.671) ( 0.02, 0.02, 0.09) 185: oop ( 0.179, -0.069, 1.564) ( 0.150, -0.060, 1.303) ( 0.52, 0.07, 16.70) 185: vdw (-57.357, 31.349, 14.670) (-57.356, 31.350, 14.670) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-38.012, 1.098, 26.556) (-37.969, 1.136, 26.591) ( 0.11, 3.43, 0.13) 185: bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04) 185: angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00) 185: torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09) 175: ok 263 # charge 175: ok 264 # charge 175: ok 265 # charge 175: ok 266 # charge 175: ok 267 # charge 175: ok 268 # charge 175: ok 269 # charge 175: ok 270 # charge 175: ok 271 # charge 175: ok 272 # charge 175: ok 273 # dipole 175: ok 274 # charge 175: ok 275 # charge 175: ok 276 # charge 175: ok 277 # charge 175: ok 278 # charge 175: ok 279 # charge 175: ok 280 # charge 175: ok 281 # charge 175: ok 282 # charge 175: ok 283 # charge 175: ok 284 # charge 175: ok 285 # charge 175: ok 286 # charge 175: ok 287 # charge 175: ok 288 # charge 175: ok 289 # charge 175: ok 290 # charge 175: ok 291 # charge 175: ok 292 # charge 175: ok 293 # charge 175: ok 294 # charge 175: ok 295 # charge 175: ok 296 # charge 175: ok 297 # charge 175: ok 298 # charge 175: ok 299 # charge 175: ok 300 # charge 175: ok 301 # charge 175: ok 302 # charge 175: ok 303 # charge 175: ok 304 # charge 175: ok 305 # charge 175: ok 306 # charge 175: ok 307 # charge 175: ok 308 # charge 175: ok 309 # charge 175: ok 310 # charge 175: ok 311 # charge 175: ok 312 # charge 175: ok 313 # charge 175: ok 314 # charge 175: ok 315 # charge 175: ok 316 # charge 175: ok 317 # charge 175: ok 318 # charge 175: ok 319 # charge 175: ok 320 # charge 175: ok 321 # charge 175: ok 322 # charge 175: ok 323 # charge 175: ok 324 # charge 175: ok 325 # charge 175: ok 326 # charge 175: ok 327 # charge 175: ok 328 # charge 175: ok 329 # charge 175: ok 330 # charge 175: ok 331 # charge 175: ok 332 # charge 175: ok 333 # charge 175: ok 334 # charge 175: ok 335 # charge 175: ok 336 # charge 175: ok 337 # charge 175: ok 338 # charge 175: ok 339 # charge 175: ok 340 # charge 175: ok 341 # charge 175: ok 342 # charge 175: ok 343 # charge 175: ok 344 # charge 175: ok 345 # charge 175: ok 346 # charge 175: ok 347 # charge 175: ok 348 # dipole 175: ok 349 # charge 175: ok 350 # charge 175: ok 351 # charge 175: ok 352 # charge 175: ok 353 # charge 175: ok 354 # charge 175: ok 355 # charge 175: ok 356 # charge 175: ok 357 # charge 175: ok 358 # charge 175: ok 359 # charge 175: ok 360 # charge 175: ok 361 # charge 175: ok 362 # charge 175: ok 363 # charge 175: ok 364 # charge 175: ok 365 # charge 175: ok 366 # charge 175: ok 367 # charge 175: ok 368 # charge 175: ok 369 # charge 175: ok 370 # charge 175: ok 371 # charge 175: ok 372 # charge 175: ok 373 # charge 175: ok 374 # charge 175: ok 375 # charge 175: ok 376 # charge 175: ok 377 # charge 175: ok 378 # charge 175: ok 379 # charge 175: ok 380 # charge 175: ok 381 # charge 175: ok 382 # charge 175: ok 383 # charge 175: ok 384 # charge 175: ok 385 # charge 175: ok 386 # charge 175: ok 387 # charge 175: ok 388 # charge 175: ok 389 # charge 175: ok 390 # charge 175: ok 391 # dipole 175: ok 392 # charge 175: ok 393 # charge 175: ok 394 # charge 175: ok 395 # charge 175: ok 396 # charge 175: ok 397 # charge 175: ok 398 # charge 175: ok 399 # charge 175: ok 400 # charge 175: ok 401 # charge 175: ok 402 # charge 175: ok 403 # charge 175: ok 404 # charge 175: ok 405 # charge 175: ok 406 # charge 175: ok 407 # charge 175: ok 408 # charge 175: ok 409 # charge 175: ok 410 # charge 175: ok 411 # charge 175: ok 412 # charge 175: ok 413 # charge 175: ok 414 # charge 175: ok 415 # charge 175: ok 416 # charge 175: ok 417 # charge 175: ok 418 # charge 175: ok 419 # charge 175: ok 420 # charge 175: ok 421 # charge 175: ok 422 # charge 175: ok 423 # charge 175: ok 424 # charge 175: ok 425 # charge 175: ok 426 # charge 175: ok 427 # charge 175: ok 428 # charge 175: ok 429 # dipole 175: ok 430 # charge 175: ok 431 # charge 175: ok 432 # charge 175: ok 433 # charge 175: ok 434 # charge 175: ok 435 # charge 175: ok 436 # charge 175: ok 437 # charge 175: ok 438 # charge 175: ok 439 # charge 175: ok 440 # charge 175: ok 441 # charge 175: ok 442 # charge 175: ok 443 # charge 175: ok 444 # charge 175: ok 445 # charge 175: ok 446 # charge 175: ok 447 # charge 175: ok 448 # charge 175: ok 449 # charge 175: ok 450 # charge 175: ok 451 # charge 175: ok 452 # charge 175: ok 453 # charge 175: ok 454 # charge 175: ok 455 # charge 175: ok 456 # charge 175: ok 457 # charge 175: ok 458 # charge 175: ok 459 # charge 175: ok 460 # charge 175: ok 461 # charge 175: ok 462 # charge 175: ok 463 # charge 175: ok 464 # charge 175: ok 465 # charge 175: ok 466 # charge 175: ok 467 # charge 175: ok 468 # charge 175: ok 469 # dipole 175: ok 470 # charge 175: ok 471 # charge 175: ok 472 # charge 175: ok 473 # charge 175: ok 474 # charge 175: ok 475 # charge 175: ok 476 # charge 175: ok 477 # charge 175: ok 478 # charge 175: ok 479 # charge 175: ok 480 # charge 175: ok 481 # charge 175: ok 482 # charge 175: ok 483 # charge 175: ok 484 # charge 175: ok 485 # charge 175: ok 486 # charge 175: ok 487 # charge 175: ok 488 # charge 175: ok 489 # charge 175: ok 490 # charge 175: ok 491 # charge 175: ok 492 # charge 175: ok 493 # charge 175: ok 494 # charge 175: ok 495 # charge 175: ok 496 # charge 175: ok 497 # charge 175: ok 498 # charge 175: ok 499 # charge 175: ok 500 # charge 175: ok 501 # charge 175: ok 502 # charge 175: ok 503 # dipole 175: ok 504 # charge 175: ok 505 # charge 175: ok 506 # charge 175: ok 507 # charge 175: ok 508 # charge 175: ok 509 # charge 175: ok 510 # charge 175: ok 511 # charge 175: ok 512 # charge 175: ok 513 # charge 175: ok 514 # charge 175: ok 515 # charge 175: ok 516 # charge 175: ok 517 # charge 175: ok 518 # charge 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqo_dnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqu_br4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kru_ipt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksn_fxv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksw_nbs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_cls.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_thn.sdf 190: # Testing invalid SMARTS parsing... 185: oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11) 185: vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -6.612, -14.388, 4.623) ( -6.583, -14.337, 4.539) ( 0.44, 0.35, 1.82) 185: bond (-23.301, 24.678, 5.043) (-23.273, 24.703, 5.044) ( 0.12, 0.10, 0.02) 185: angle ( 23.724, 18.525, -0.135) ( 23.734, 18.539, -0.135) ( 0.04, 0.08, 0.00) 185: torsion ( 0.087, -0.016, 3.427) ( 0.087, -0.016, 3.448) ( 0.00, 0.00, 0.62) 185: oop ( 0.058, -0.061, 0.636) ( 0.049, -0.051, 0.530) ( 0.06, 0.06, 6.75) 185: vdw ( -7.180, -57.513, -4.349) ( -7.180, -57.512, -4.349) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 11.714, 20.273, 5.442) ( 11.764, 20.303, 5.582) ( 0.43, 0.14, 2.59) 185: bond ( 3.716, 51.056, 3.270) ( 3.743, 51.083, 3.271) ( 0.71, 0.05, 0.02) 185: angle (-53.611, 15.132, 7.002) (-53.599, 15.144, 7.002) ( 0.02, 0.08, 0.00) 185: torsion ( 1.337, -0.581, 6.526) ( 1.337, -0.581, 6.547) ( 0.01, 0.01, 0.32) 185: oop ( -0.057, 0.060, -0.698) ( -0.047, 0.050, -0.579) ( 0.06, 0.06, 8.29) 185: vdw ( 60.329, -45.394, -10.659) ( 60.330, -45.393, -10.659) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 85.817, 0.348, 2.069) ( 85.847, 0.385, 2.035) ( 0.04, 1.29, 1.64) 185: bond (-102.276, 22.499, 12.095) (-102.251, 22.527, 12.096) ( 0.02, 0.13, 0.01) 185: angle (114.983, 0.338, -13.795) (114.997, 0.349, -13.795) ( 0.01, 0.36, 0.00) 185: torsion ( 3.315, 2.200, 13.926) ( 3.315, 2.200, 13.947) ( 0.01, 0.01, 0.15) 185: oop ( 0.081, 0.015, 0.475) ( 0.070, 0.011, 0.419) ( 0.09, 0.01, 2.68) 185: vdw ( 69.714, -24.704, -10.632) ( 69.716, -24.702, -10.632) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-66.238, 22.367, 95.317) (-66.197, 22.317, 95.067) ( 0.06, 0.22, 0.26) 185: bond ( 55.099, -110.431, 101.265) ( 55.118, -110.408, 101.284) ( 0.03, 0.02, 0.02) 185: angle (-100.710, 88.879, -129.473) (-100.696, 88.891, -129.464) ( 0.01, 0.01, 0.01) 185: torsion (-18.856, 33.146, 127.144) (-18.854, 33.148, 127.149) ( 0.01, 0.01, 0.00) 185: oop ( -0.022, 0.319, 1.038) ( -0.016, 0.233, 0.756) ( 0.01, 2.77, 27.17) 185: vdw ( -1.750, 10.454, -4.658) ( -1.749, 10.454, -4.658) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 10.945, -26.557, 21.043) ( 10.974, -26.528, 21.072) ( 0.26, 0.11, 0.14) 185: bond ( 78.061, -32.255, -59.087) ( 78.080, -32.237, -59.068) ( 0.02, 0.05, 0.03) 185: angle (-71.166, -17.158, 58.672) (-71.158, -17.148, 58.681) ( 0.01, 0.05, 0.02) 185: torsion ( 16.636, 5.460, 15.588) ( 16.636, 5.461, 15.588) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-12.585, 17.395, 5.870) (-12.584, 17.396, 5.870) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 33.427, -21.864, 6.423) ( 33.457, -21.835, 6.452) ( 0.09, 0.13, 0.45) 185: bond (-69.515, -53.766, 16.940) (-69.496, -53.748, 16.959) ( 0.03, 0.03, 0.11) 185: angle (104.511, 2.138, -2.504) (104.521, 2.147, -2.495) ( 0.01, 0.41, 0.34) 185: torsion ( 7.290, -4.506, 14.180) ( 7.291, -4.505, 14.182) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 191: Usage: invalid-smiles 191: Tests Open Babel SMILES parsing - rejecting invalid patterns. 190: ok 1 190: ok 2 190: ok 3 190: ok 4 190: ok 5 190: ok 6 190: ok 7 190: ok 8 190: ok 9 190: ok 10 190: ok 11 190: ok 12 190: ok 13 190: ok 14 190: ok 15 190: ok 16 190: ok 17 190: ok 18 190: ok 19 190: ok 20 # random data #1 190: # read 104188 190: ok 21 # random data #2 190: # read 77768 190: ok 22 # random data #3 190: # read 100058 190: 1..22 172/229 Test #190: test_invalidsmarts_1 ............. Passed 0.09 sec 173/229 Test #191: test_invalidsmiles_1 ............. Passed 0.06 sec test 192 Start 192: test_iterators_1 192: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "iterators" "1" 192: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 192: Environment variables: 192: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 192: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 192: Test timeout computed to be: 1500 test 193 Start 193: test_logp_psa_1 193: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "logp_psa" "1" 193: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 193: Environment variables: 193: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 193: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 193: Test timeout computed to be: 1500 178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) 178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) 178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) 178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) 178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) 178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) 178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) 178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) 178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) 178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) 178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) 178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) 178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) 178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) 178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) 178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) 178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) 178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) 178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) 178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) 178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) 178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) 178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) 178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) 178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) 178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) 178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) 178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) 178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 175: ok 519 # charge 175: ok 520 # charge 175: ok 521 # charge 175: ok 522 # charge 175: ok 523 # charge 175: ok 524 # charge 175: ok 525 # charge 175: ok 526 # charge 175: ok 527 # charge 175: ok 528 # charge 175: ok 529 # charge 175: ok 530 # charge 175: ok 531 # charge 175: ok 532 # charge 175: ok 533 # charge 175: ok 534 # charge 175: ok 535 # dipole 175: ok 536 # charge 175: ok 537 # charge 175: ok 538 # charge 175: ok 539 # charge 175: ok 540 # charge 175: ok 541 # charge 175: ok 542 # charge 175: ok 543 # charge 175: ok 544 # charge 175: ok 545 # charge 175: ok 546 # charge 175: ok 547 # charge 175: ok 548 # charge 175: ok 549 # charge 175: ok 550 # charge 175: ok 551 # charge 175: ok 552 # charge 175: ok 553 # charge 175: ok 554 # charge 175: ok 555 # charge 175: ok 556 # charge 175: ok 557 # charge 175: ok 558 # charge 175: ok 559 # charge 175: ok 560 # charge 175: ok 561 # charge 175: ok 562 # charge 175: ok 563 # dipole 175: ok 564 # charge 175: ok 565 # charge 175: ok 566 # charge 175: ok 567 # charge 175: ok 568 # charge 175: ok 569 # charge 175: ok 570 # charge 175: ok 571 # charge 175: ok 572 # charge 175: ok 573 # charge 175: ok 574 # charge 175: ok 575 # charge 175: ok 576 # charge 175: ok 577 # charge 175: ok 578 # charge 175: ok 579 # charge 175: ok 580 # charge 175: ok 581 # charge 175: ok 582 # charge 175: ok 583 # charge 175: ok 584 # charge 175: ok 585 # charge 175: ok 586 # charge 175: ok 587 # charge 175: ok 588 # charge 175: ok 589 # charge 175: ok 590 # charge 175: ok 591 # charge 175: ok 592 # charge 175: ok 593 # charge 175: ok 594 # charge 175: ok 595 # charge 175: ok 596 # charge 175: ok 597 # charge 175: ok 598 # charge 175: ok 599 # charge 175: ok 600 # charge 175: ok 601 # charge 175: ok 602 # charge 175: ok 603 # charge 175: ok 604 # charge 175: ok 605 # charge 175: ok 606 # charge 175: ok 607 # charge 175: ok 608 # charge 175: ok 609 # charge 175: ok 610 # charge 175: ok 611 # charge 175: ok 612 # charge 175: ok 613 # charge 175: ok 614 # charge 175: ok 615 # charge 175: ok 616 # charge 175: ok 617 # charge 175: ok 618 # charge 175: ok 619 # charge 175: ok 620 # charge 175: ok 621 # charge 175: ok 622 # charge 175: ok 623 # charge 175: ok 624 # charge 175: ok 625 # charge 175: ok 626 # charge 185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) 185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) 185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) 185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) 185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) 185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) 185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) 185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) 185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) 185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) 185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) 185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) 185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) 185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) 185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) 185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) 185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) 185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) 185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) 185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) 185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) 185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) 185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) 185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) 185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) 185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) 185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) 185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) 185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) 185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) 185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) 185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) 185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) 185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) 185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) 185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) 185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) 185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) 185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) 185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) 185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) 185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01) 185: angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08) 185: torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23) 185: bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01) 185: angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03) 185: torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07) 185: oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16) 185: vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) 185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) 185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) 185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) 185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvo_oap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kw1_lg6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kww_mfu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kwx_mfb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ky5_ady.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyn_ktp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyw_hfl.sdf 186: ok 1 186: 1..1 174/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.55 sec 175/229 Test #186: test_formalcharge_1 .............. Passed 0.38 sec test 194 Start 194: test_math_1 194: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "1" 194: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 194: Environment variables: 194: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 194: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 194: Test timeout computed to be: 1500 test 195 Start 195: test_math_2 195: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "2" 195: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 195: Environment variables: 195: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 195: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 195: Test timeout computed to be: 1500 178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) 178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) 178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) 178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) 178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) 178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) 178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) 178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) 178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) 178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) 178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) 178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) 178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) 178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) 178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) 178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) 178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) 178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) 178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) 178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) 178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) 178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) 178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) 178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) 178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) 178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) 185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) 185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) 185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) 185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) 185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) 185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) 185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) 185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) 185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) 185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) 185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) 185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) 185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) 185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) 185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) 185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) 185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) 185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) 185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) 185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) 185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) 185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) 185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) 185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) 185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) 185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) 185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) 185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) 185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) 185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) 185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyx_crm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyy_ini.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kz8_pfe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kzn_cbn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2j_etc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2s_stc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l3l_lae.sdf 192: 194: # math: repeating each test 1000 times 194: # Testing MMFF94 Force Field... 194: # math: entering testBasics_vector3 194: ok 1 194: ok 2 194: ok 3 194: ok 4 194: ok 5 194: ok 6 194: ok 7 194: ok 8 194: ok 9 194: ok 10 194: ok 11 194: ok 12 194: ok 13 194: ok 14 194: ok 15 194: ok 16 194: ok 17 194: ok 18 194: ok 19 194: ok 20 194: ok 21 194: ok 22 194: ok 23 194: ok 24 194: ok 25 194: ok 26 194: ok 27 194: ok 28 194: ok 29 194: ok 30 194: ok 31 194: ok 32 194: ok 33 194: ok 34 194: ok 35 194: ok 36 194: ok 37 194: ok 38 194: ok 39 194: ok 40 194: ok 41 194: ok 42 194: ok 43 194: ok 44 194: ok 45 194: ok 46 194: ok 47 194: ok 48 194: ok 49 194: ok 50 194: ok 51 194: ok 52 194: ok 53 194: ok 54 194: ok 55 194: ok 56 194: ok 57 194: ok 58 194: ok 59 194: ok 60 194: ok 61 194: ok 62 194: ok 63 194: ok 64 194: ok 65 194: ok 66 194: ok 67 194: ok 68 194: ok 69 194: ok 70 194: ok 71 194: ok 72 194: ok 73 194: ok 74 194: ok 75 194: ok 76 194: ok 77 194: ok 78 194: ok 79 194: ok 80 194: ok 81 194: ok 82 194: ok 83 194: ok 84 194: ok 85 194: ok 86 194: ok 87 194: ok 88 194: ok 89 194: ok 90 194: ok 91 194: ok 92 194: ok 93 194: ok 94 194: ok 95 194: ok 96 194: ok 97 194: ok 98 194: ok 99 194: ok 100 194: ok 101 194: ok 102 194: ok 103 194: ok 104 194: ok 105 194: ok 106 194: ok 107 194: ok 108 194: ok 109 194: ok 110 194: ok 111 194: ok 112 194: ok 113 194: ok 114 194: ok 115 194: ok 116 194: ok 117 194: ok 118 194: ok 119 194: ok 120 194: ok 121 194: ok 122 194: ok 123 194: ok 124 194: ok 125 194: ok 126 194: ok 127 194: ok 128 194: ok 129 194: ok 130 194: ok 131 194: ok 132 194: ok 133 194: ok 134 194: ok 135 194: ok 136 194: ok 137 194: ok 138 194: ok 139 194: ok 140 194: ok 141 194: ok 142 194: ok 143 194: ok 144 194: ok 145 194: ok 146 194: ok 147 194: ok 148 194: ok 149 194: ok 150 194: ok 151 194: ok 152 194: ok 153 194: ok 154 194: ok 155 194: ok 156 194: ok 157 194: ok 158 194: ok 159 194: ok 160 194: ok 161 194: ok 162 194: ok 163 194: ok 164 194: ok 165 194: ok 166 194: ok 167 194: ok 168 194: ok 169 194: ok 170 194: ok 171 194: ok 172 194: ok 173 194: ok 174 194: ok 175 194: ok 176 194: ok 177 194: ok 178 194: ok 179 194: ok 180 194: ok 181 194: ok 182 194: ok 183 194: ok 184 194: ok 185 194: ok 186 194: ok 187 194: ok 188 194: ok 189 194: ok 190 194: ok 191 194: ok 192 194: ok 193 194: ok 194 194: ok 195 194: ok 196 194: ok 197 194: ok 198 194: ok 199 194: ok 200 194: ok 201 194: ok 202 194: ok 203 194: ok 204 194: ok 205 194: ok 206 194: ok 207 194: ok 208 194: ok 209 194: ok 210 194: ok 211 194: ok 212 194: ok 213 194: ok 214 194: ok 215 194: ok 216 194: ok 217 194: ok 218 194: ok 219 194: ok 220 194: ok 221 194: ok 222 194: ok 223 194: ok 224 194: ok 225 194: ok 226 194: ok 227 194: ok 228 194: ok 229 194: ok 230 194: ok 231 194: ok 232 194: ok 233 194: ok 234 194: ok 235 194: ok 236 194: ok 237 194: ok 238 194: ok 239 194: ok 240 194: ok 241 194: ok 242 194: ok 243 194: ok 244 194: ok 245 194: ok 246 194: ok 247 194: ok 248 194: ok 249 194: ok 250 194: ok 251 194: ok 252 194: ok 253 194: ok 254 194: ok 255 194: ok 256 194: ok 257 194: ok 258 194: ok 259 194: ok 260 194: ok 261 194: ok 262 194: ok 263 194: ok 264 194: ok 265 194: ok 266 194: ok 267 194: ok 268 194: ok 269 194: ok 270 194: ok 271 194: ok 272 194: ok 273 194: ok 274 194: ok 275 194: ok 276 194: ok 277 194: ok 278 194: ok 279 194: ok 280 194: ok 281 194: ok 282 194: ok 283 194: ok 284 194: ok 285 194: ok 286 194: ok 287 194: ok 288 194: ok 289 194: ok 290 194: ok 291 194: ok 292 194: ok 293 194: ok 294 194: ok 295 194: ok 296 194: ok 297 194: ok 298 194: ok 299 194: ok 300 194: ok 301 194: ok 302 194: ok 303 194: ok 304 194: ok 305 194: ok 306 194: ok 307 194: ok 308 194: ok 309 194: ok 310 194: ok 311 194: ok 312 194: ok 313 194: ok 314 194: ok 315 194: ok 316 194: ok 317 194: ok 318 194: ok 319 194: ok 320 194: ok 321 194: ok 322 194: ok 323 194: ok 324 194: ok 325 194: ok 326 194: ok 327 194: ok 328 194: ok 329 194: ok 330 194: ok 331 194: ok 332 194: ok 333 194: ok 334 194: ok 335 194: ok 336 194: ok 337 194: ok 338 194: ok 339 194: ok 340 194: ok 341 194: ok 342 194: ok 343 194: ok 344 194: ok 345 194: ok 346 194: ok 347 194: ok 348 194: ok 349 194: ok 350 194: ok 351 194: ok 352 194: ok 353 194: ok 354 194: ok 355 194: ok 356 194: ok 357 194: ok 358 194: ok 359 194: ok 360 194: ok 361 194: ok 362 194: ok 363 194: ok 364 194: ok 365 194: ok 366 194: ok 367 194: ok 368 194: ok 369 194: ok 370 194: ok 371 194: ok 372 194: ok 373 194: ok 374 194: ok 375 194: ok 376 194: ok 377 194: ok 378 194: ok 379 194: ok 380 194: ok 381 194: ok 382 194: ok 383 194: ok 384 194: ok 385 194: ok 386 194: ok 387 194: ok 388 194: ok 389 194: ok 390 194: ok 391 194: ok 392 194: ok 393 194: ok 394 194: ok 395 194: ok 396 194: ok 397 194: ok 398 194: ok 399 194: ok 400 194: ok 401 194: ok 402 194: ok 403 194: ok 404 194: ok 405 194: ok 406 194: ok 407 194: ok 408 194: ok 409 194: ok 410 194: ok 411 194: ok 412 194: ok 413 194: ok 414 194: ok 415 194: ok 416 194: ok 417 194: ok 418 194: ok 419 194: ok 420 194: ok 421 194: ok 422 194: ok 423 194: ok 424 194: ok 425 194: ok 426 194: ok 427 194: ok 428 194: ok 429 194: ok 430 194: ok 431 194: ok 432 194: ok 433 194: ok 434 194: ok 435 194: ok 436 194: ok 437 194: ok 438 194: ok 439 194: ok 440 194: ok 441 194: ok 442 194: ok 443 194: ok 444 194: ok 445 194: ok 446 194: ok 447 194: ok 448 194: ok 449 194: ok 450 194: ok 451 194: ok 452 194: ok 453 194: ok 454 194: ok 455 194: ok 456 194: ok 457 194: ok 458 194: ok 459 194: ok 460 194: ok 461 194: ok 462 194: ok 463 194: ok 464 194: ok 465 194: ok 466 194: ok 467 194: ok 468 194: ok 469 194: ok 470 194: ok 471 194: ok 472 194: ok 473 194: ok 474 194: ok 475 194: ok 476 194: ok 477 194: ok 478 194: ok 479 194: ok 480 194: ok 481 194: ok 482 194: ok 483 194: ok 484 194: ok 485 194: ok 486 194: ok 487 194: ok 488 194: ok 489 194: ok 490 194: ok 491 194: ok 492 194: ok 493 194: ok 494 194: ok 495 194: ok 496 194: ok 497 194: ok 498 194: ok 499 194: ok 500 194: ok 501 194: ok 502 194: ok 503 194: ok 504 194: ok 505 194: ok 506 194: ok 507 194: ok 508 194: ok 509 194: ok 510 194: ok 511 194: ok 512 194: ok 513 194: ok 514 194: ok 515 194: ok 516 194: ok 517 194: ok 518 194: ok 519 194: ok 520 194: ok 521 194: ok 522 194: ok 523 194: ok 524 194: ok 525 194: ok 526 194: ok 527 194: ok 528 194: ok 529 194: ok 530 194: ok 531 194: ok 532 194: ok 533 194: ok 534 194: ok 535 194: ok 536 194: ok 537 194: ok 538 194: ok 539 194: ok 540 194: ok 541 194: ok 542 194: ok 543 194: ok 544 194: ok 545 194: ok 546 194: ok 547 194: ok 548 194: ok 549 194: ok 550 194: ok 551 194: ok 552 194: ok 553 194: ok 554 194: ok 555 194: ok 556 194: ok 557 194: ok 558 194: ok 559 194: ok 560 194: ok 561 194: ok 562 194: ok 563 194: ok 564 194: ok 565 194: ok 566 194: ok 567 194: ok 568 194: ok 569 194: ok 570 194: ok 571 194: ok 572 194: ok 573 194: ok 574 194: ok 575 194: ok 576 194: ok 577 194: ok 578 194: ok 579 194: ok 580 194: ok 581 194: ok 582 194: ok 583 194: ok 584 194: ok 585 194: ok 586 194: ok 587 194: ok 588 194: ok 589 194: ok 590 194: ok 591 194: ok 592 194: ok 593 194: ok 594 194: ok 595 194: ok 596 194: ok 597 194: ok 598 194: ok 599 194: ok 600 195: # math: repeating each test 1000 times 195: # Testing MMFF94 Force Field... 195: # math: entering testArithmeticOperators 195: ok 1 195: ok 2 195: ok 3 195: ok 4 195: ok 5 195: ok 6 195: ok 7 195: ok 8 195: ok 9 195: ok 10 195: ok 11 195: ok 12 195: ok 13 195: ok 14 195: ok 15 195: ok 16 195: ok 17 195: ok 18 195: ok 19 195: ok 20 195: ok 21 195: ok 22 195: ok 23 195: ok 24 195: ok 25 195: ok 26 195: ok 27 195: ok 28 195: ok 29 195: ok 30 195: ok 31 195: ok 32 195: ok 33 195: ok 34 195: ok 35 195: ok 36 195: ok 37 195: ok 38 195: ok 39 195: ok 40 195: ok 41 195: ok 42 195: ok 43 195: ok 44 195: ok 45 195: ok 46 195: ok 47 195: ok 48 195: ok 49 195: ok 50 195: ok 51 195: ok 52 195: ok 53 195: ok 54 195: ok 55 195: ok 56 195: ok 57 195: ok 58 195: ok 59 195: ok 60 195: ok 61 195: ok 62 195: ok 63 195: ok 64 195: ok 65 195: ok 66 195: ok 67 195: ok 68 195: ok 69 195: ok 70 195: ok 71 195: ok 72 195: ok 73 195: ok 74 195: ok 75 195: ok 76 195: ok 77 195: ok 78 195: ok 79 195: ok 80 195: ok 81 195: ok 82 195: ok 83 195: ok 84 195: ok 85 195: ok 86 195: ok 87 195: ok 88 195: ok 89 195: ok 90 195: ok 91 195: ok 92 195: ok 93 195: ok 94 195: ok 95 195: ok 96 195: ok 97 195: ok 98 195: ok 99 195: ok 100 195: ok 101 195: ok 102 195: ok 103 195: ok 104 195: ok 105 195: ok 106 195: ok 107 195: ok 108 195: ok 109 195: ok 110 195: ok 111 195: ok 112 195: ok 113 195: ok 114 195: ok 115 195: ok 116 195: ok 117 195: ok 118 195: ok 119 195: ok 120 195: ok 121 195: ok 122 195: ok 123 195: ok 124 195: ok 125 195: ok 126 195: ok 127 195: ok 128 195: ok 129 195: ok 130 195: ok 131 195: ok 132 195: ok 133 195: ok 134 195: ok 135 195: ok 136 195: ok 137 195: ok 138 195: ok 139 195: ok 140 195: ok 141 195: ok 142 195: ok 143 195: ok 144 195: ok 145 195: ok 146 195: ok 147 195: ok 148 195: ok 149 195: ok 150 195: ok 151 195: ok 152 195: ok 153 195: ok 154 195: ok 155 195: ok 156 195: ok 157 195: ok 158 195: ok 159 195: ok 160 195: ok 161 195: ok 162 195: ok 163 195: ok 164 195: ok 165 195: ok 166 195: ok 167 195: ok 168 195: ok 169 195: ok 170 195: ok 171 195: ok 172 195: ok 173 195: ok 174 195: ok 175 195: ok 176 195: ok 177 195: ok 178 195: ok 179 195: ok 180 195: ok 181 195: ok 182 195: ok 183 195: ok 184 195: ok 185 195: ok 186 195: ok 187 195: ok 188 195: ok 189 195: ok 190 195: ok 191 195: ok 192 195: ok 193 195: ok 194 195: ok 195 195: ok 196 195: ok 197 195: ok 198 195: ok 199 195: ok 200 195: ok 201 195: ok 202 195: ok 203 195: ok 204 195: ok 205 195: ok 206 195: ok 207 195: ok 208 195: ok 209 195: ok 210 195: ok 211 195: ok 212 195: ok 213 195: ok 214 195: ok 215 195: ok 216 195: ok 217 195: ok 218 195: ok 219 195: ok 220 195: ok 221 195: ok 222 195: ok 223 195: ok 224 195: ok 225 195: ok 226 195: ok 227 195: ok 228 195: ok 229 195: ok 230 195: ok 231 195: ok 232 195: ok 233 195: ok 234 195: ok 235 195: ok 236 195: ok 237 195: ok 238 195: ok 239 195: ok 240 195: ok 241 195: ok 242 195: ok 243 195: ok 244 195: ok 245 195: ok 246 195: ok 247 195: ok 248 195: ok 249 195: ok 250 195: ok 251 195: ok 252 195: ok 253 195: ok 254 195: ok 255 195: ok 256 195: ok 257 195: ok 258 195: ok 259 195: ok 260 195: ok 261 195: ok 262 195: ok 263 195: ok 264 195: ok 265 195: ok 266 195: ok 267 195: ok 268 195: ok 269 195: ok 270 195: ok 271 195: ok 272 195: ok 273 195: ok 274 195: ok 275 195: ok 276 195: ok 277 195: ok 278 195: ok 279 195: ok 280 195: ok 281 195: ok 282 195: ok 283 195: ok 284 195: ok 285 195: ok 286 195: ok 287 195: ok 288 195: ok 289 195: ok 290 195: ok 291 195: ok 292 195: ok 293 195: ok 294 195: ok 295 195: ok 296 195: ok 297 195: ok 298 195: ok 299 195: ok 300 195: ok 301 195: ok 302 195: ok 303 195: ok 304 195: ok 305 195: ok 306 195: ok 307 195: ok 308 195: ok 309 195: ok 310 195: ok 311 195: ok 312 195: ok 313 195: ok 314 195: ok 315 195: ok 316 195: ok 317 195: ok 318 195: ok 319 195: ok 320 195: ok 321 195: 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405 195: ok 406 195: ok 407 195: ok 408 195: ok 409 195: ok 410 195: ok 411 195: ok 412 195: ok 413 195: ok 414 195: ok 415 195: ok 416 195: ok 417 195: ok 418 195: ok 419 195: ok 420 195: ok 421 195: ok 422 195: ok 423 195: ok 424 195: ok 425 195: ok 426 195: ok 427 195: ok 428 195: ok 429 195: ok 430 195: ok 431 195: ok 432 195: ok 433 195: ok 434 195: ok 435 195: ok 436 195: ok 437 195: ok 438 195: ok 439 195: ok 440 195: ok 441 195: ok 442 195: ok 443 195: ok 444 195: ok 445 195: ok 446 195: ok 447 195: ok 448 195: ok 449 195: ok 450 195: ok 451 195: ok 452 195: ok 453 195: ok 454 195: ok 455 195: ok 456 195: ok 457 195: ok 458 195: ok 459 195: ok 460 195: ok 461 195: ok 462 195: ok 463 195: ok 464 195: ok 465 195: ok 466 195: ok 467 195: ok 468 195: ok 469 195: ok 470 195: ok 471 195: ok 472 195: ok 473 195: ok 474 195: ok 475 195: ok 476 195: ok 477 195: ok 478 195: ok 479 195: ok 480 195: ok 481 195: ok 482 195: ok 483 195: ok 484 195: ok 485 195: ok 486 195: ok 487 195: ok 488 195: ok 489 195: ok 490 195: ok 491 195: ok 492 195: ok 493 195: ok 494 195: ok 495 195: ok 496 195: ok 497 195: ok 498 195: ok 499 195: ok 500 195: ok 501 195: ok 502 195: ok 503 195: ok 504 195: ok 505 195: ok 506 195: ok 507 195: ok 508 195: ok 509 195: ok 510 195: ok 511 195: ok 512 195: ok 513 195: ok 514 195: ok 515 195: ok 516 195: ok 517 195: ok 518 195: ok 519 195: ok 520 195: ok 521 195: ok 522 195: ok 523 195: ok 524 195: ok 525 195: ok 526 195: ok 527 195: ok 528 195: ok 529 195: ok 530 195: ok 531 195: ok 532 195: ok 533 195: ok 534 195: ok 535 195: ok 536 195: ok 537 195: ok 538 195: ok 539 195: ok 540 195: ok 541 195: ok 542 195: ok 543 195: ok 544 195: ok 545 195: ok 546 195: ok 547 195: ok 548 195: ok 549 195: ok 550 195: ok 551 195: ok 552 195: ok 553 195: ok 554 195: ok 555 195: ok 556 195: ok 557 195: ok 558 195: ok 559 195: ok 560 195: ok 561 195: ok 562 195: ok 563 195: ok 564 195: ok 565 195: ok 566 195: ok 567 195: ok 568 195: ok 569 195: ok 570 195: ok 571 195: ok 572 195: ok 573 195: ok 574 195: ok 575 195: ok 576 195: ok 577 195: ok 578 195: ok 579 195: ok 580 195: ok 581 195: ok 582 195: ok 583 195: ok 584 195: ok 585 195: ok 586 195: ok 587 195: ok 588 195: ok 589 195: ok 590 195: ok 591 195: ok 592 195: ok 593 195: ok 594 195: ok 595 195: ok 596 195: ok 597 195: ok 598 195: ok 599 195: ok 600 195: ok 601 195: ok 602 195: ok 603 195: ok 604 195: ok 605 195: ok 606 195: ok 607 195: ok 608 195: ok 609 195: ok 610 195: ok 611 195: ok 612 195: ok 613 195: ok 614 195: ok 615 195: ok 616 195: ok 617 195: ok 618 195: ok 619 195: ok 620 195: ok 621 195: ok 622 195: ok 623 195: ok 624 195: ok 625 195: ok 626 195: ok 627 195: ok 628 195: ok 629 195: ok 630 195: ok 631 195: ok 632 195: ok 633 195: ok 634 195: ok 635 195: ok 636 195: ok 637 195: ok 638 195: ok 639 195: ok 640 195: ok 641 195: ok 642 195: ok 643 195: ok 644 195: ok 645 195: ok 646 195: ok 647 195: ok 648 195: ok 649 195: ok 650 195: ok 651 195: ok 652 195: ok 653 195: ok 654 195: ok 655 195: ok 656 195: ok 657 195: ok 658 195: ok 659 195: ok 660 195: ok 661 195: ok 662 195: ok 663 195: ok 664 195: ok 665 195: ok 666 195: ok 667 195: ok 668 195: ok 669 195: ok 670 195: ok 671 195: ok 672 195: ok 673 195: ok 674 195: ok 675 195: ok 676 195: ok 677 195: ok 678 195: ok 679 195: ok 680 195: ok 681 195: ok 682 195: ok 683 195: ok 684 195: ok 685 195: ok 686 195: ok 687 195: ok 688 195: ok 689 195: ok 690 195: ok 691 195: ok 692 195: ok 693 195: ok 694 195: ok 695 195: ok 696 195: ok 697 195: ok 698 195: ok 699 195: ok 700 195: ok 701 195: ok 702 195: ok 703 195: ok 704 195: ok 705 195: ok 706 195: ok 707 195: ok 708 195: ok 709 195: ok 710 195: ok 711 195: ok 712 195: ok 713 195: ok 714 195: ok 715 195: ok 716 195: ok 717 195: ok 718 195: ok 719 195: ok 720 195: ok 721 195: ok 722 195: ok 723 195: ok 724 195: ok 725 195: ok 726 195: ok 727 195: ok 728 195: ok 729 195: ok 730 195: ok 731 195: ok 732 195: ok 733 195: ok 734 195: ok 735 195: ok 736 195: ok 737 195: ok 738 195: ok 739 195: ok 740 195: ok 741 195: ok 742 195: ok 743 195: ok 744 195: ok 745 195: ok 746 195: ok 747 195: ok 748 195: ok 749 195: ok 750 195: ok 751 195: ok 752 195: ok 753 195: ok 754 195: ok 755 195: ok 756 195: ok 757 195: ok 758 195: ok 759 195: ok 760 195: ok 761 195: ok 762 195: ok 763 195: ok 764 195: ok 765 195: ok 766 195: ok 767 195: ok 768 195: ok 769 195: ok 770 195: ok 771 195: ok 772 195: ok 773 195: ok 774 195: ok 775 195: ok 776 195: ok 777 195: ok 778 195: ok 779 195: ok 780 195: ok 781 195: ok 782 195: ok 783 195: ok 784 195: ok 785 195: ok 786 195: ok 787 195: ok 788 195: ok 789 195: ok 790 195: ok 791 195: ok 792 195: ok 793 195: ok 794 195: ok 795 195: ok 796 195: ok 797 195: ok 798 195: ok 799 195: ok 800 195: ok 801 195: ok 802 195: ok 803 195: ok 804 195: ok 805 195: ok 806 195: ok 807 195: ok 808 195: ok 809 195: ok 810 195: ok 811 195: ok 812 195: ok 813 195: ok 814 195: ok 815 195: ok 816 195: ok 817 195: ok 818 195: ok 819 195: ok 820 195: ok 821 195: ok 822 195: ok 823 195: ok 824 195: ok 825 195: ok 826 195: ok 827 195: ok 828 195: ok 829 195: ok 830 195: ok 831 195: ok 832 195: ok 833 195: ok 834 195: ok 835 195: ok 836 195: ok 837 195: ok 838 195: ok 839 195: ok 840 195: ok 841 195: ok 842 195: ok 843 195: ok 844 195: ok 845 195: ok 846 195: ok 847 195: ok 848 195: ok 849 195: ok 850 195: ok 851 195: ok 852 195: ok 853 195: ok 854 195: ok 855 195: ok 856 195: ok 857 195: ok 858 195: ok 859 195: ok 860 195: ok 861 195: ok 862 195: ok 863 195: ok 864 195: ok 865 195: ok 866 195: ok 867 195: ok 868 195: ok 869 195: ok 870 195: ok 871 195: ok 872 195: ok 873 195: ok 874 195: ok 875 195: ok 876 195: ok 877 195: ok 878 195: ok 879 195: ok 880 195: ok 881 195: ok 882 195: ok 883 195: ok 884 195: ok 885 195: ok 886 195: ok 887 195: ok 888 195: ok 889 195: ok 890 195: ok 891 195: ok 892 195: ok 893 195: ok 894 195: ok 895 195: ok 896 195: ok 897 195: ok 898 195: ok 899 195: ok 900 195: ok 901 195: ok 902 195: ok 903 195: ok 904 195: ok 905 195: ok 906 195: ok 907 195: ok 908 195: ok 909 195: ok 910 195: ok 911 195: ok 912 195: ok 913 195: ok 914 195: ok 915 195: ok 916 195: ok 917 195: ok 918 195: ok 919 195: ok 920 195: ok 921 195: ok 922 195: ok 923 195: ok 924 195: ok 925 195: ok 926 195: ok 927 195: ok 928 195: ok 929 195: ok 930 195: ok 931 195: ok 932 195: ok 933 195: ok 934 195: ok 935 195: ok 936 195: ok 937 195: ok 938 195: ok 939 195: ok 940 195: ok 941 195: ok 942 195: ok 943 195: ok 944 195: ok 945 195: ok 946 195: ok 947 195: ok 948 195: ok 949 195: ok 950 195: ok 951 195: ok 952 195: ok 953 195: ok 954 195: ok 955 195: ok 956 195: ok 957 195: ok 958 195: ok 959 195: ok 960 195: ok 961 195: ok 962 195: ok 963 195: ok 964 195: ok 965 195: ok 966 195: ok 967 195: ok 968 195: ok 969 195: ok 970 195: ok 971 195: ok 972 195: ok 973 195: ok 974 195: ok 975 195: ok 976 195: ok 977 195: ok 978 195: ok 979 195: ok 980 195: ok 981 195: ok 982 195: ok 983 195: ok 984 195: ok 985 195: ok 986 195: ok 987 195: ok 988 195: ok 989 195: ok 990 195: ok 991 195: ok 992 195: ok 993 195: ok 994 195: ok 995 195: ok 996 195: ok 997 195: ok 998 195: ok 999 195: ok 1000 195: ok 1001 195: ok 1002 195: ok 1003 195: ok 1004 195: ok 1005 195: ok 1006 195: ok 1007 195: ok 1008 195: ok 1009 195: ok 1010 195: ok 1011 195: ok 1012 195: ok 1013 195: ok 1014 195: ok 1015 195: ok 1016 195: ok 1017 195: ok 1018 195: ok 1019 195: ok 1020 195: ok 1021 195: ok 1022 195: ok 1023 195: ok 1024 195: ok 1025 195: ok 1026 195: ok 1027 195: ok 1028 195: ok 1029 195: ok 1030 195: ok 1031 195: ok 1032 195: ok 1033 195: ok 1034 195: ok 1035 195: ok 1036 195: ok 1037 195: ok 1038 195: ok 1039 195: ok 1040 195: ok 1041 195: ok 1042 195: ok 1043 195: ok 1044 195: ok 1045 195: ok 1046 195: ok 1047 195: ok 1048 195: ok 1049 195: ok 1050 195: ok 1051 195: ok 1052 195: ok 1053 195: ok 1054 195: ok 1055 195: ok 1056 195: ok 1057 195: ok 1058 195: ok 1059 195: ok 1060 195: ok 1061 195: ok 1062 195: ok 1063 195: ok 1064 195: ok 1065 195: ok 1066 195: ok 1067 195: ok 1068 195: ok 1069 195: ok 1070 195: ok 1071 195: ok 1072 195: ok 1073 195: ok 1074 195: ok 1075 195: ok 1076 195: ok 1077 195: ok 1078 195: ok 1079 195: ok 1080 195: ok 1081 195: ok 1082 195: ok 1083 195: ok 1084 195: ok 1085 195: ok 1086 195: ok 1087 195: ok 1088 195: ok 1089 195: ok 1090 195: ok 1091 195: ok 1092 195: ok 1093 195: ok 1094 195: ok 1095 195: ok 1096 195: ok 1097 195: ok 1098 195: ok 1099 195: ok 1100 195: ok 1101 195: ok 1102 195: ok 1103 195: ok 1104 195: ok 1105 195: ok 1106 195: ok 1107 195: ok 1108 195: ok 1109 195: ok 1110 195: ok 1111 195: ok 1112 195: ok 1113 195: ok 1114 195: ok 1115 195: ok 1116 195: ok 1117 195: ok 1118 195: ok 1119 195: ok 1120 195: ok 1121 195: ok 1122 195: ok 1123 195: ok 1124 195: ok 1125 195: ok 1126 195: ok 1127 195: ok 1128 195: ok 1129 195: ok 1130 195: ok 1131 195: ok 1132 195: ok 1133 195: ok 1134 195: ok 1135 195: ok 1136 195: ok 1137 195: ok 1138 195: ok 1139 195: ok 1140 195: ok 1141 195: ok 1142 195: ok 1143 195: ok 1144 195: ok 1145 195: ok 1146 195: ok 1147 195: ok 1148 195: ok 1149 195: ok 1150 195: ok 1151 195: ok 1152 195: ok 1153 195: ok 1154 195: ok 1155 195: ok 1156 195: ok 1157 195: ok 1158 195: ok 1159 195: ok 1160 195: ok 1161 195: ok 1162 195: ok 1163 195: ok 1164 195: ok 1165 195: ok 1166 195: ok 1167 195: ok 1168 195: ok 1169 195: ok 1170 195: ok 1171 195: ok 1172 195: ok 1173 195: ok 1174 195: ok 1175 195: ok 1176 195: ok 1177 195: ok 1178 195: ok 1179 195: ok 1180 195: ok 1181 195: ok 1182 195: ok 1183 195: ok 1184 195: ok 1185 195: ok 1186 195: ok 1187 195: ok 1188 195: ok 1189 195: ok 1190 195: ok 1191 195: ok 1192 195: ok 1193 195: ok 1194 195: ok 1195 195: ok 1196 195: ok 1197 195: ok 1198 195: ok 1199 195: ok 1200 195: ok 1201 195: ok 1202 195: ok 1203 195: ok 1204 195: ok 1205 195: ok 1206 195: ok 1207 195: ok 1208 195: ok 1209 195: ok 1210 195: ok 1211 195: ok 1212 195: ok 1213 195: ok 1214 195: ok 1215 195: ok 1216 195: ok 1217 195: ok 1218 195: ok 1219 195: ok 1220 195: ok 1221 195: ok 1222 195: ok 1223 195: ok 1224 195: ok 1225 195: ok 1226 195: ok 1227 195: ok 1228 195: ok 1229 195: ok 1230 195: ok 1231 195: ok 1232 195: ok 1233 195: ok 1234 195: ok 1235 195: ok 1236 195: ok 1237 195: ok 1238 195: ok 1239 195: ok 1240 195: ok 1241 195: ok 1242 195: ok 1243 195: ok 1244 195: ok 1245 195: ok 1246 195: ok 1247 195: ok 1248 195: ok 1249 195: ok 1250 195: ok 1251 195: ok 1252 195: ok 1253 195: ok 1254 195: ok 1255 195: ok 1256 195: ok 1257 195: ok 1258 195: ok 1259 195: ok 1260 195: ok 1261 195: ok 1262 195: ok 1263 195: ok 1264 195: ok 1265 195: ok 1266 195: ok 1267 195: ok 1268 195: ok 1269 195: ok 1270 195: ok 1271 195: ok 1272 195: ok 1273 195: ok 1274 195: ok 1275 195: ok 1276 195: ok 1277 195: ok 1278 195: ok 1279 195: ok 1280 195: ok 1281 195: ok 1282 195: ok 1283 195: ok 1284 195: ok 1285 195: ok 1286 195: ok 1287 195: ok 1288 195: ok 1289 195: ok 1290 195: ok 1291 195: ok 1292 195: ok 1293 195: ok 1294 195: ok 1295 195: ok 1296 195: ok 1297 195: ok 1298 195: ok 1299 195: ok 1300 195: ok 1301 195: ok 1302 195: ok 1303 195: ok 1304 195: ok 1305 195: ok 1306 195: ok 1307 195: ok 1308 195: ok 1309 195: ok 1310 195: ok 1311 195: ok 1312 195: ok 1313 195: ok 1314 195: ok 1315 195: ok 1316 195: ok 1317 195: ok 1318 195: ok 1319 195: ok 1320 195: ok 1321 195: ok 1322 195: ok 1323 195: ok 1324 195: ok 1325 195: ok 1326 195: ok 1327 195: ok 1328 195: ok 1329 195: ok 1330 195: ok 1331 195: ok 1332 195: ok 1333 195: ok 1334 195: ok 1335 195: ok 1336 195: ok 1337 195: ok 1338 195: ok 1339 195: ok 1340 195: ok 1341 195: ok 1342 195: ok 1343 195: ok 1344 195: ok 1345 195: ok 1346 195: ok 1347 195: ok 1348 195: ok 1349 195: ok 1350 195: ok 1351 195: ok 1352 195: ok 1353 195: ok 1354 195: ok 1355 195: ok 1356 195: ok 1357 195: ok 1358 195: ok 1359 195: ok 1360 195: ok 1361 195: ok 1362 195: ok 1363 195: ok 1364 195: ok 1365 195: ok 1366 195: ok 1367 195: ok 1368 195: ok 1369 195: ok 1370 195: ok 1371 195: ok 1372 195: ok 1373 195: ok 1374 195: ok 1375 195: ok 1376 195: ok 1377 195: ok 1378 195: ok 1379 195: ok 1380 195: ok 1381 195: ok 1382 195: ok 1383 195: ok 1384 195: ok 1385 195: ok 1386 195: ok 1387 195: ok 1388 195: ok 1389 195: ok 1390 195: ok 1391 195: ok 1392 195: ok 1393 195: ok 1394 195: ok 1395 195: ok 1396 195: ok 1397 195: ok 1398 195: ok 1399 195: ok 1400 195: ok 1401 195: ok 1402 195: ok 1403 195: ok 1404 195: ok 1405 195: ok 1406 195: ok 1407 195: ok 1408 195: ok 1409 195: ok 1410 195: ok 1411 195: ok 1412 195: ok 1413 195: ok 1414 195: ok 1415 195: ok 1416 195: ok 1417 195: ok 1418 195: ok 1419 195: ok 1420 195: ok 1421 195: ok 1422 195: ok 1423 195: ok 1424 195: ok 1425 195: ok 1426 195: ok 1427 195: ok 1428 195: ok 1429 195: ok 1430 195: ok 1431 195: ok 1432 195: ok 1433 195: ok 1434 195: ok 1435 195: ok 1436 195: ok 1437 195: ok 1438 195: ok 1439 195: ok 1440 195: ok 1441 195: ok 1442 195: ok 1443 195: ok 1444 195: ok 1445 195: ok 1446 195: ok 1447 195: ok 1448 195: ok 1449 195: ok 1450 195: ok 1451 195: ok 1452 195: ok 1453 195: ok 1454 195: ok 1455 195: ok 1456 195: ok 1457 195: ok 1458 195: ok 1459 195: ok 1460 195: ok 1461 195: ok 1462 195: ok 1463 195: ok 1464 195: ok 1465 195: ok 1466 195: ok 1467 195: ok 1468 195: ok 1469 195: ok 1470 195: ok 1471 195: ok 1472 195: ok 1473 195: ok 1474 195: ok 1475 195: ok 1476 195: ok 1477 195: ok 1478 195: ok 1479 195: ok 1480 195: ok 1481 195: ok 1482 195: ok 1483 195: ok 1484 195: ok 1485 195: ok 1486 195: ok 1487 195: ok 1488 195: ok 1489 195: ok 1490 195: ok 1491 195: ok 1492 195: ok 1493 195: ok 1494 195: ok 1495 195: ok 1496 195: ok 1497 195: ok 1498 195: ok 1499 195: ok 1500 195: ok 1501 195: ok 1502 195: ok 1503 195: ok 1504 195: ok 1505 195: ok 1506 195: ok 1507 195: ok 1508 195: ok 1509 195: ok 1510 195: ok 1511 195: ok 1512 195: ok 1513 195: ok 1514 195: ok 1515 195: ok 1516 195: ok 1517 195: ok 1518 195: ok 1519 195: ok 1520 195: ok 1521 195: ok 1522 195: ok 1523 195: ok 1524 195: ok 1525 195: ok 1526 195: ok 1527 195: ok 1528 195: ok 1529 195: ok 1530 195: ok 1531 195: ok 1532 195: ok 1533 195: ok 1534 195: ok 1535 195: ok 1536 195: ok 1537 195: ok 1538 195: ok 1539 195: ok 1540 195: ok 1541 195: ok 1542 195: ok 1543 195: ok 1544 195: ok 1545 195: ok 1546 195: ok 1547 195: ok 1548 195: ok 1549 195: ok 1550 195: ok 1551 195: ok 1552 195: ok 1553 195: ok 1554 195: ok 1555 195: ok 1556 195: ok 1557 195: ok 1558 195: ok 1559 195: ok 1560 195: ok 1561 195: ok 1562 195: ok 1563 195: ok 1564 195: ok 1565 195: ok 1566 195: ok 1567 195: ok 1568 195: ok 1569 195: ok 1570 195: ok 1571 195: ok 1572 195: ok 1573 195: ok 1574 195: ok 1575 195: ok 1576 195: ok 1577 195: ok 1578 195: ok 1579 195: ok 1580 195: ok 1581 195: ok 1582 195: ok 1583 195: ok 1584 195: ok 1585 195: ok 1586 195: ok 1587 195: ok 1588 195: ok 1589 195: ok 1590 195: ok 1591 195: ok 1592 195: ok 1593 195: ok 1594 195: ok 1595 195: ok 1596 195: ok 1597 195: ok 1598 195: ok 1599 195: ok 1600 195: ok 1601 195: ok 1602 195: ok 1603 195: ok 1604 195: ok 1605 195: ok 1606 195: ok 1607 195: ok 1608 195: ok 1609 195: ok 1610 195: ok 1611 195: ok 1612 195: ok 1613 195: ok 1614 195: ok 1615 195: ok 1616 195: ok 1617 195: ok 1618 195: ok 1619 195: ok 1620 195: ok 1621 195: ok 1622 195: ok 1623 195: ok 1624 195: ok 1625 195: ok 1626 195: ok 1627 195: ok 1628 195: ok 1629 195: ok 1630 195: ok 1631 195: ok 1632 195: ok 1633 195: ok 1634 195: ok 1635 195: ok 1636 195: ok 1637 195: ok 1638 195: ok 1639 195: ok 1640 195: ok 1641 195: ok 1642 195: ok 1643 195: ok 1644 195: ok 1645 195: ok 1646 195: ok 1647 195: ok 1648 195: ok 1649 195: ok 1650 195: ok 1651 195: ok 1652 195: ok 1653 195: ok 1654 195: ok 1655 195: ok 1656 195: ok 1657 195: ok 1658 195: ok 1659 195: ok 1660 195: ok 1661 195: ok 1662 195: ok 1663 195: ok 1664 195: ok 1665 195: ok 1666 195: ok 1667 195: ok 1668 195: ok 1669 195: ok 1670 195: ok 1671 195: ok 1672 195: ok 1673 195: ok 1674 195: ok 1675 195: ok 1676 195: ok 1677 195: ok 1678 195: ok 1679 195: ok 1680 195: ok 1681 195: ok 1682 195: ok 1683 195: ok 1684 195: ok 1685 195: ok 1686 195: ok 1687 195: ok 1688 195: ok 1689 195: ok 1690 195: ok 1691 195: ok 1692 195: ok 1693 195: ok 1694 195: ok 1695 195: ok 1696 195: ok 1697 195: ok 1698 195: ok 1699 195: ok 1700 195: ok 1701 195: ok 1702 195: ok 1703 195: ok 1704 195: ok 1705 195: ok 1706 195: ok 1707 195: ok 1708 195: ok 1709 195: ok 1710 195: ok 1711 195: ok 1712 195: ok 1713 195: ok 1714 195: ok 1715 195: ok 1716 195: ok 1717 195: ok 1718 195: ok 1719 195: ok 1720 195: ok 1721 195: ok 1722 195: ok 1723 195: ok 1724 195: ok 1725 195: ok 1726 195: ok 1727 195: ok 1728 195: ok 1729 195: ok 1730 195: ok 1731 195: ok 1732 195: ok 1733 195: ok 1734 195: ok 1735 195: ok 1736 195: ok 1737 195: ok 1738 195: ok 1739 195: ok 1740 195: ok 1741 195: ok 1742 195: ok 1743 195: ok 1744 195: ok 1745 195: ok 1746 195: ok 1747 195: ok 1748 195: ok 1749 195: ok 1750 195: ok 1751 195: ok 1752 195: ok 1753 195: ok 1754 195: ok 1755 195: ok 1756 195: ok 1757 195: ok 1758 195: ok 1759 195: ok 1760 195: ok 1761 195: ok 1762 195: ok 1763 195: ok 1764 195: ok 1765 195: ok 1766 195: ok 1767 195: ok 1768 195: ok 1769 195: ok 1770 195: ok 1771 195: ok 1772 195: ok 1773 195: ok 1774 195: ok 1775 195: ok 1776 195: ok 1777 195: ok 1778 195: ok 1779 195: ok 1780 195: ok 1781 195: ok 1782 195: ok 1783 195: ok 1784 195: ok 1785 195: ok 1786 195: ok 1787 195: ok 1788 195: ok 1789 195: ok 1790 195: ok 1791 195: ok 1792 195: ok 1793 195: ok 1794 195: ok 1795 195: ok 1796 195: ok 1797 195: ok 1798 195: ok 1799 195: ok 1800 195: ok 1801 195: ok 1802 195: ok 1803 195: ok 1804 195: ok 1805 195: ok 1806 195: ok 1807 195: ok 1808 195: ok 1809 195: ok 1810 195: ok 1811 195: ok 1812 195: ok 1813 195: ok 1814 195: ok 1815 195: ok 1816 195: ok 1817 195: ok 1818 195: ok 1819 195: ok 1820 195: ok 1821 195: ok 1822 195: ok 1823 195: ok 1824 195: ok 1825 195: ok 1826 195: ok 1827 195: ok 1828 195: ok 1829 195: ok 1830 195: ok 1831 195: ok 1832 195: ok 1833 195: ok 1834 195: ok 1835 195: ok 1836 195: ok 1837 195: ok 1838 195: ok 1839 195: ok 1840 195: ok 1841 195: ok 1842 195: ok 1843 195: ok 1844 195: ok 1845 195: ok 1846 195: ok 1847 195: ok 1848 195: ok 1849 195: ok 1850 195: ok 1851 195: ok 1852 195: ok 1853 195: ok 1854 195: ok 1855 195: ok 1856 195: ok 1857 195: ok 1858 195: ok 1859 195: ok 1860 195: ok 1861 195: ok 1862 195: ok 1863 195: ok 1864 195: ok 1865 195: ok 1866 195: ok 1867 195: ok 1868 195: ok 1869 195: ok 1870 195: ok 1871 195: ok 1872 195: ok 1873 195: ok 1874 195: ok 1875 195: ok 1876 195: ok 1877 195: ok 1878 195: ok 1879 195: ok 1880 195: ok 1881 195: ok 1882 195: ok 1883 195: ok 1884 195: ok 1885 195: ok 1886 195: ok 1887 195: ok 1888 195: ok 1889 195: ok 1890 195: ok 1891 195: ok 1892 195: ok 1893 195: ok 1894 195: ok 1895 195: ok 1896 195: ok 1897 195: ok 1898 195: ok 1899 195: ok 1900 195: ok 1901 195: ok 1902 195: ok 1903 195: ok 1904 195: ok 1905 195: ok 1906 195: ok 1907 195: ok 1908 195: ok 1909 195: ok 1910 195: ok 1911 195: ok 1912 195: ok 1913 195: ok 1914 195: ok 1915 195: ok 1916 195: ok 1917 195: ok 1918 195: ok 1919 195: ok 1920 195: ok 1921 195: ok 1922 195: ok 1923 195: ok 1924 195: ok 1925 195: ok 1926 195: ok 1927 195: ok 1928 195: ok 1929 195: ok 1930 195: ok 1931 195: ok 1932 195: ok 1933 195: ok 1934 195: ok 1935 195: ok 1936 195: ok 1937 195: ok 1938 195: ok 1939 195: ok 1940 195: ok 1941 195: ok 1942 195: ok 1943 195: ok 1944 195: ok 1945 195: ok 1946 195: ok 1947 195: ok 1948 195: ok 1949 195: ok 1950 195: ok 1951 195: ok 1952 195: ok 1953 195: ok 1954 195: ok 1955 195: ok 1956 195: ok 1957 195: ok 1958 195: ok 1959 195: ok 1960 195: ok 1961 195: ok 1962 195: ok 1963 195: ok 1964 195: ok 1965 195: ok 1966 195: ok 1967 195: ok 1968 195: ok 1969 195: ok 1970 195: ok 1971 195: ok 1972 195: ok 1973 195: ok 1974 195: ok 1975 195: ok 1976 195: ok 1977 195: ok 1978 195: ok 1979 195: ok 1980 195: ok 1981 195: ok 1982 195: ok 1983 195: ok 1984 195: ok 1985 195: ok 1986 195: ok 1987 195: ok 1988 195: ok 1989 195: ok 1990 195: ok 1991 195: ok 1992 195: ok 1993 195: ok 1994 195: ok 1995 195: ok 1996 195: ok 1997 195: ok 1998 195: ok 1999 195: ok 2000 195: ok 2001 195: ok 2002 195: ok 2003 195: ok 2004 195: ok 2005 195: ok 2006 195: ok 2007 195: ok 2008 195: ok 2009 195: ok 2010 195: ok 2011 195: ok 2012 195: ok 2013 195: ok 2014 195: ok 2015 195: ok 2016 195: ok 2017 195: ok 2018 195: ok 2019 195: ok 2020 195: ok 2021 195: ok 2022 195: ok 2023 195: ok 2024 195: ok 2025 195: ok 2026 195: ok 2027 195: ok 2028 195: ok 2029 195: ok 2030 195: ok 2031 195: ok 2032 195: ok 2033 195: ok 2034 195: ok 2035 195: ok 2036 195: ok 2037 195: ok 2038 195: ok 2039 195: ok 2040 195: ok 2041 195: ok 2042 195: ok 2043 195: ok 2044 195: ok 2045 195: ok 2046 195: ok 2047 195: ok 2048 195: ok 2049 195: ok 2050 195: ok 2051 195: ok 2052 195: ok 2053 195: ok 2054 195: ok 2055 195: ok 2056 195: ok 2057 195: ok 2058 195: ok 2059 195: ok 2060 195: ok 2061 195: ok 2062 195: ok 2063 195: ok 2064 195: ok 2065 195: ok 2066 195: ok 2067 195: ok 2068 195: ok 2069 195: ok 2070 195: ok 2071 195: ok 2072 195: ok 2073 195: ok 2074 195: ok 2075 195: ok 2076 195: ok 2077 195: ok 2078 195: ok 2079 195: ok 2080 195: ok 2081 195: ok 2082 195: ok 2083 195: ok 2084 195: ok 2085 195: ok 2086 195: ok 2087 195: ok 2088 195: ok 2089 195: ok 2090 195: ok 2091 195: ok 2092 195: ok 2093 195: ok 2094 195: ok 2095 195: ok 2096 195: ok 2097 195: ok 2098 195: ok 2099 195: ok 2100 195: ok 2101 195: ok 2102 195: ok 2103 195: ok 2104 195: ok 2105 195: ok 2106 195: ok 2107 195: ok 2108 195: ok 2109 195: ok 2110 195: ok 2111 195: ok 2112 195: ok 2113 195: ok 2114 195: ok 2115 195: ok 2116 195: ok 2117 195: ok 2118 195: ok 2119 195: ok 2120 195: ok 2121 195: ok 2122 195: ok 2123 195: ok 2124 195: ok 2125 195: ok 2126 195: ok 2127 195: ok 2128 195: ok 2129 195: ok 2130 195: ok 2131 195: ok 2132 195: ok 2133 195: ok 2134 195: ok 2135 195: ok 2136 195: ok 2137 195: ok 2138 195: ok 2139 195: ok 2140 195: ok 2141 195: ok 2142 195: ok 2143 195: ok 2144 195: ok 2145 195: ok 2146 195: ok 2147 195: ok 2148 195: ok 2149 195: ok 2150 195: ok 2151 195: ok 2152 195: ok 2153 195: ok 2154 195: ok 2155 195: ok 2156 195: ok 2157 195: ok 2158 195: ok 2159 195: ok 2160 195: ok 2161 195: ok 2162 195: ok 2163 195: ok 2164 195: ok 2165 195: ok 2166 195: ok 2167 195: ok 2168 195: ok 2169 195: ok 2170 195: ok 2171 195: ok 2172 195: ok 2173 195: ok 2174 195: ok 2175 195: ok 2176 195: ok 2177 195: ok 2178 195: ok 2179 195: ok 2180 195: ok 2181 195: ok 2182 195: ok 2183 195: ok 2184 195: ok 2185 195: ok 2186 195: ok 2187 195: ok 2188 195: ok 2189 195: ok 2190 195: ok 2191 195: ok 2192 195: ok 2193 195: ok 2194 195: ok 2195 195: ok 2196 195: ok 2197 195: ok 2198 195: ok 2199 195: ok 2200 195: ok 2201 195: ok 2202 195: ok 2203 195: ok 2204 195: ok 2205 195: ok 2206 195: ok 2207 195: ok 2208 195: ok 2209 195: ok 2210 195: ok 2211 195: ok 2212 195: ok 2213 195: ok 2214 195: ok 2215 195: ok 2216 195: ok 2217 195: ok 2218 195: ok 2219 195: ok 2220 195: ok 2221 195: ok 2222 195: ok 2223 195: ok 2224 195: ok 2225 195: ok 2226 195: ok 2227 195: ok 2228 195: ok 2229 195: ok 2230 195: ok 2231 195: ok 2232 195: ok 2233 195: ok 2234 195: ok 2235 195: ok 2236 195: ok 2237 195: ok 2238 195: ok 2239 195: ok 2240 195: ok 2241 195: ok 2242 195: ok 2243 195: ok 2244 195: ok 2245 195: ok 2246 195: ok 2247 195: ok 2248 195: ok 2249 195: ok 2250 195: ok 2251 195: ok 2252 195: ok 2253 195: ok 2254 195: ok 2255 195: ok 2256 195: ok 2257 195: ok 2258 195: ok 2259 195: ok 2260 195: ok 2261 195: ok 2262 195: ok 2263 195: ok 2264 195: ok 2265 195: ok 2266 195: ok 2267 195: ok 2268 195: ok 2269 195: ok 2270 195: ok 2271 195: ok 2272 195: ok 2273 195: ok 2274 195: ok 2275 195: ok 2276 195: ok 2277 195: ok 2278 195: ok 2279 195: ok 2280 195: ok 2281 195: ok 2282 195: ok 2283 195: ok 2284 195: ok 2285 195: ok 2286 195: ok 2287 195: ok 2288 195: ok 2289 195: ok 2290 195: ok 2291 195: ok 2292 195: ok 2293 195: ok 2294 195: ok 2295 195: ok 2296 195: ok 2297 195: ok 2298 195: ok 2299 195: ok 2300 195: ok 2301 195: ok 2302 195: ok 2303 195: ok 2304 195: ok 2305 195: ok 2306 195: ok 2307 195: ok 2308 195: ok 2309 195: ok 2310 195: ok 2311 195: ok 2312 195: ok 2313 195: ok 2314 195: ok 2315 195: ok 2316 195: ok 2317 195: ok 2318 195: ok 2319 195: ok 2320 195: ok 2321 195: ok 2322 195: ok 2323 195: ok 2324 195: ok 2325 195: ok 2326 195: ok 2327 195: ok 2328 195: ok 2329 195: ok 2330 195: ok 2331 195: ok 2332 195: ok 2333 195: ok 2334 195: ok 2335 195: ok 2336 195: ok 2337 195: ok 2338 195: ok 2339 195: ok 2340 195: ok 2341 195: ok 2342 195: ok 2343 195: ok 2344 195: ok 2345 195: ok 2346 195: ok 2347 195: ok 2348 195: ok 2349 195: ok 2350 195: ok 2351 195: ok 2352 195: ok 2353 195: ok 2354 195: ok 2355 195: ok 2356 195: ok 2357 195: ok 2358 195: ok 2359 195: ok 2360 195: ok 2361 195: ok 2362 195: ok 2363 195: ok 2364 195: ok 2365 195: ok 2366 195: ok 2367 195: ok 2368 195: ok 2369 195: ok 2370 195: ok 2371 195: ok 2372 195: ok 2373 195: ok 2374 195: ok 2375 195: ok 2376 195: ok 2377 195: ok 2378 195: ok 2379 195: ok 2380 195: ok 2381 195: ok 2382 195: ok 2383 195: ok 2384 195: ok 2385 195: ok 2386 195: ok 2387 195: ok 2388 195: ok 2389 195: ok 2390 195: ok 2391 195: ok 2392 195: ok 2393 195: ok 2394 195: ok 2395 195: ok 2396 195: ok 2397 195: ok 2398 195: ok 2399 195: ok 2400 195: ok 2401 195: ok 2402 195: ok 2403 195: ok 2404 195: ok 2405 195: ok 2406 195: ok 2407 195: ok 2408 195: ok 2409 195: ok 2410 195: ok 2411 195: ok 2412 195: ok 2413 195: ok 2414 195: ok 2415 195: ok 2416 195: ok 2417 195: ok 2418 195: ok 2419 195: ok 2420 195: ok 2421 195: ok 2422 195: ok 2423 195: ok 2424 195: ok 2425 195: ok 2426 195: ok 2427 195: ok 2428 195: ok 2429 195: ok 2430 195: ok 2431 195: ok 2432 195: ok 2433 195: ok 2434 195: ok 2435 195: ok 2436 195: ok 2437 195: ok 2438 195: ok 2439 195: ok 2440 195: ok 2441 195: ok 2442 195: ok 2443 195: ok 2444 195: ok 2445 195: ok 2446 195: ok 2447 195: ok 2448 195: ok 2449 195: ok 2450 195: ok 2451 195: ok 2452 195: ok 2453 195: ok 2454 195: ok 2455 195: ok 2456 195: ok 2457 195: ok 2458 195: ok 2459 195: ok 2460 195: ok 2461 195: ok 2462 195: ok 2463 195: ok 2464 195: ok 2465 195: ok 2466 195: ok 2467 195: ok 2468 195: ok 2469 195: ok 2470 195: ok 2471 195: ok 2472 195: ok 2473 195: ok 2474 195: ok 2475 195: ok 2476 195: ok 2477 195: ok 2478 195: ok 2479 195: ok 2480 195: ok 2481 195: ok 2482 195: ok 2483 195: ok 2484 195: ok 2485 195: ok 2486 195: ok 2487 195: ok 2488 195: ok 2489 195: ok 2490 195: ok 2491 195: ok 2492 195: ok 2493 195: ok 2494 195: ok 2495 195: ok 2496 195: ok 2497 195: ok 2498 195: ok 2499 195: ok 2500 195: ok 2501 195: ok 2502 195: ok 2503 195: ok 2504 195: ok 2505 195: ok 2506 195: ok 2507 195: ok 2508 195: ok 2509 195: ok 2510 195: ok 2511 195: ok 2512 195: ok 2513 195: ok 2514 195: ok 2515 195: ok 2516 195: ok 2517 195: ok 2518 195: ok 2519 195: ok 2520 195: ok 2521 195: ok 2522 195: ok 2523 195: ok 2524 195: ok 2525 195: ok 2526 195: ok 2527 195: ok 2528 195: ok 2529 195: ok 2530 195: ok 2531 195: ok 2532 195: ok 2533 195: ok 2534 195: ok 2535 195: ok 2536 195: ok 2537 195: ok 2538 195: ok 2539 195: ok 2540 195: ok 2541 195: ok 2542 195: ok 2543 195: ok 2544 195: ok 2545 195: ok 2546 195: ok 2547 195: ok 2548 195: ok 2549 195: ok 2550 195: ok 2551 195: ok 2552 195: ok 2553 195: ok 2554 195: ok 2555 195: ok 2556 195: ok 2557 195: ok 2558 195: ok 2559 195: ok 2560 195: ok 2561 195: ok 2562 195: ok 2563 195: ok 2564 195: ok 2565 195: ok 2566 195: ok 2567 195: ok 2568 195: ok 2569 195: ok 2570 195: ok 2571 195: ok 2572 195: ok 2573 195: ok 2574 195: ok 2575 195: ok 2576 195: ok 2577 195: ok 2578 195: ok 2579 195: ok 2580 195: ok 2581 195: ok 2582 195: ok 2583 195: ok 2584 195: ok 2585 195: ok 2586 195: ok 2587 195: ok 2588 195: ok 2589 195: ok 2590 195: ok 2591 195: ok 2592 195: ok 2593 195: ok 2594 195: ok 2595 195: ok 2596 195: ok 2597 195: ok 2598 195: ok 2599 195: ok 2600 195: ok 2601 195: ok 2602 195: ok 2603 195: ok 2604 195: ok 2605 195: ok 2606 195: ok 2607 195: ok 2608 195: ok 2609 195: ok 2610 195: ok 2611 195: ok 2612 195: ok 2613 195: ok 2614 195: ok 2615 195: ok 2616 195: ok 2617 195: ok 2618 195: ok 2619 195: ok 2620 195: ok 2621 195: ok 2622 195: ok 2623 195: ok 2624 195: ok 2625 195: ok 2626 195: ok 2627 195: ok 2628 195: ok 2629 195: ok 2630 195: ok 2631 195: ok 2632 195: ok 2633 195: ok 2634 195: ok 2635 195: ok 2636 195: ok 2637 195: ok 2638 195: ok 2639 195: ok 2640 195: ok 2641 195: ok 2642 195: ok 2643 195: ok 2644 195: ok 2645 195: ok 2646 195: ok 2647 195: ok 2648 195: ok 2649 195: ok 2650 195: ok 2651 195: ok 2652 195: ok 2653 195: ok 2654 195: ok 2655 195: ok 2656 195: ok 2657 195: ok 2658 195: ok 2659 195: ok 2660 195: ok 2661 195: ok 2662 195: ok 2663 195: ok 2664 195: ok 2665 195: ok 2666 195: ok 2667 195: ok 2668 195: ok 2669 195: ok 2670 195: ok 2671 195: ok 2672 195: ok 2673 195: ok 2674 195: ok 2675 195: ok 2676 195: ok 2677 195: ok 2678 195: ok 2679 195: ok 2680 195: ok 2681 195: ok 2682 195: ok 2683 195: ok 2684 195: ok 2685 195: ok 2686 195: ok 2687 195: ok 2688 195: ok 2689 195: ok 2690 195: ok 2691 195: ok 2692 195: ok 2693 195: ok 2694 195: ok 2695 195: ok 2696 195: ok 2697 195: ok 2698 173: ok 334 # number of heavy atoms match 173: ok 335 # number of heavy atoms match 173: ok 336 # number of heavy atoms match 173: ok 337 # number of heavy atoms match 173: ok 338 # number of heavy atoms match 173: ok 339 # number of heavy atoms match 173: ok 340 # number of heavy atoms match 173: ok 341 # number of heavy atoms match 173: ok 342 # number of heavy atoms match 173: ok 343 # number of heavy atoms match 173: ok 344 # number of heavy atoms match 173: ok 345 # number of heavy atoms match 173: ok 346 # number of heavy atoms match 173: ok 347 # number of heavy atoms match 173: ok 348 # number of heavy atoms match 173: ok 349 # number of heavy atoms match 173: ok 350 # number of heavy atoms match 173: ok 351 # number of heavy atoms match 173: ok 352 # number of heavy atoms match 173: ok 353 # number of heavy atoms match 173: ok 354 # number of heavy atoms match 173: ok 355 # number of heavy atoms match 173: ok 356 # number of heavy atoms match 173: ok 357 # number of heavy atoms match 173: ok 358 # number of heavy atoms match 173: ok 359 # number of heavy atoms match 173: ok 360 # number of heavy atoms match 173: ok 361 # number of heavy atoms match 173: ok 362 # number of heavy atoms match 173: ok 363 # number of heavy atoms match 173: ok 364 # number of heavy atoms match 173: ok 365 # number of heavy atoms match 173: ok 366 # number of heavy atoms match 173: ok 367 # number of heavy atoms match 173: ok 368 # number of heavy atoms match 173: ok 369 # number of heavy atoms match 173: ok 370 # number of heavy atoms match 173: ok 371 # number of heavy atoms match 173: ok 372 # number of heavy atoms match 173: ok 373 # number of heavy atoms match 173: ok 374 # number of heavy atoms match 173: ok 375 # number of heavy atoms match 173: ok 376 # number of heavy atoms match 173: ok 377 # number of heavy atoms match 173: ok 378 # number of heavy atoms match 173: ok 379 # number of heavy atoms match 173: ok 380 # number of heavy atoms match 173: ok 381 # number of heavy atoms match 173: ok 382 # number of heavy atoms match 173: ok 383 # number of heavy atoms match 173: ok 384 # number of heavy atoms match 173: ok 385 # number of heavy atoms match 173: ok 386 # number of heavy atoms match 173: ok 387 # number of heavy atoms match 173: ok 388 # number of heavy atoms match 173: ok 389 # number of heavy atoms match 173: ok 390 # number of heavy atoms match 173: ok 391 # number of heavy atoms match 173: ok 392 # number of heavy atoms match 173: ok 393 # number of heavy atoms match 173: ok 394 # number of heavy atoms match 173: ok 395 # number of heavy atoms match 173: ok 396 # number of heavy atoms match 173: ok 397 # number of heavy atoms match 173: ok 398 # number of heavy atoms match 173: ok 399 # number of heavy atoms match 173: ok 400 # number of heavy atoms match 173: ok 401 # number of heavy atoms match 173: ok 402 # number of heavy atoms match 173: ok 403 # number of heavy atoms match 173: ok 404 # number of heavy atoms match 173: ok 405 # number of heavy atoms match 173: ok 406 # number of heavy atoms match 173: ok 407 # number of heavy atoms match 173: ok 408 # number of heavy atoms match 173: ok 409 # number of heavy atoms match 173: ok 410 # number of heavy atoms match 173: ok 411 # number of heavy atoms match 173: ok 412 # number of heavy atoms match 173: ok 413 # number of heavy atoms match 173: ok 414 # number of heavy atoms match 173: ok 415 # number of heavy atoms match 173: ok 416 # number of heavy atoms match 173: ok 417 # number of heavy atoms match 173: ok 418 # number of heavy atoms match 173: ok 419 # number of heavy atoms match 173: ok 420 # number of heavy atoms match 173: ok 421 # number of heavy atoms match 173: ok 422 # number of heavy atoms match 173: ok 423 # number of heavy atoms match 173: ok 424 # number of heavy atoms match 173: ok 425 # number of heavy atoms match 173: ok 426 # number of heavy atoms match 173: ok 427 # number of heavy atoms match 173: ok 428 # number of heavy atoms match 173: ok 429 # number of heavy atoms match 173: ok 430 # number of heavy atoms match 173: ok 431 # number of heavy atoms match 173: ok 432 # number of heavy atoms match 173: ok 433 # number of heavy atoms match 173: ok 434 # number of heavy atoms match 173: ok 435 # number of heavy atoms match 173: ok 436 # number of heavy atoms match 173: ok 437 # number of heavy atoms match 173: ok 438 # number of heavy atoms match 173: ok 439 # number of heavy atoms match 173: ok 440 # number of heavy atoms match 173: ok 441 # number of heavy atoms match 173: ok 442 # number of heavy atoms match 173: ok 443 # number of heavy atoms match 173: ok 444 # number of heavy atoms match 195: ok 2699 195: ok 2700 195: ok 2701 195: ok 2702 195: ok 2703 195: ok 2704 195: ok 2705 195: ok 2706 195: ok 2707 195: ok 2708 195: ok 2709 195: ok 2710 195: ok 2711 195: ok 2712 195: ok 2713 195: ok 2714 195: ok 2715 195: ok 2716 195: ok 2717 195: ok 2718 195: ok 2719 195: ok 2720 195: ok 2721 195: ok 2722 195: ok 2723 195: ok 2724 195: ok 2725 195: ok 2726 195: ok 2727 195: ok 2728 195: ok 2729 195: ok 2730 195: ok 2731 195: ok 2732 195: ok 2733 195: ok 2734 195: ok 2735 195: ok 2736 195: ok 2737 195: ok 2738 195: ok 2739 195: ok 2740 195: ok 2741 195: ok 2742 195: ok 2743 195: ok 2744 195: ok 2745 195: ok 2746 195: ok 2747 195: ok 2748 195: ok 2749 195: ok 2750 195: ok 2751 195: ok 2752 195: ok 2753 195: ok 2754 195: ok 2755 195: ok 2756 195: ok 2757 195: ok 2758 195: ok 2759 195: ok 2760 195: ok 2761 195: ok 2762 195: ok 2763 195: ok 2764 195: ok 2765 195: ok 2766 195: ok 2767 195: ok 2768 195: ok 2769 195: ok 2770 195: ok 2771 195: ok 2772 195: ok 2773 195: ok 2774 195: ok 2775 195: ok 2776 195: ok 2777 195: ok 2778 195: ok 2779 195: ok 2780 195: ok 2781 195: ok 2782 195: ok 2783 195: ok 2784 195: ok 2785 195: ok 2786 195: ok 2787 195: ok 2788 195: ok 2789 195: ok 2790 195: ok 2791 195: ok 2792 195: ok 2793 195: ok 2794 195: ok 2795 195: ok 2796 195: ok 2797 195: ok 2798 195: ok 2799 195: ok 2800 195: ok 2801 195: ok 2802 195: ok 2803 195: ok 2804 195: ok 2805 195: ok 2806 195: ok 2807 195: ok 2808 195: ok 2809 195: ok 2810 195: ok 2811 195: ok 2812 195: ok 2813 195: ok 2814 195: ok 2815 195: ok 2816 195: ok 2817 195: ok 2818 195: ok 2819 195: ok 2820 195: ok 2821 195: ok 2822 195: ok 2823 195: ok 2824 195: ok 2825 195: ok 2826 195: ok 2827 195: ok 2828 195: ok 2829 195: ok 2830 195: ok 2831 195: ok 2832 195: ok 2833 195: ok 2834 195: ok 2835 195: ok 2836 195: ok 2837 195: ok 2838 195: ok 2839 195: ok 2840 195: ok 2841 195: ok 2842 195: ok 2843 195: ok 2844 195: ok 2845 195: ok 2846 195: ok 2847 195: ok 2848 195: ok 2849 195: ok 2850 195: ok 2851 195: ok 2852 195: ok 2853 195: ok 2854 195: ok 2855 195: ok 2856 195: ok 2857 195: ok 2858 195: ok 2859 195: ok 2860 195: ok 2861 195: ok 2862 195: ok 2863 195: ok 2864 195: ok 2865 195: ok 2866 195: ok 2867 195: ok 2868 195: ok 2869 195: ok 2870 195: ok 2871 195: ok 2872 195: ok 2873 195: ok 2874 195: ok 2875 195: ok 2876 195: ok 2877 195: ok 2878 195: ok 2879 195: ok 2880 195: ok 2881 195: ok 2882 195: ok 2883 195: ok 2884 195: ok 2885 195: ok 2886 195: ok 2887 195: ok 2888 195: ok 2889 195: ok 2890 195: ok 2891 195: ok 2892 195: ok 2893 195: ok 2894 195: ok 2895 195: ok 2896 195: ok 2897 195: ok 2898 195: ok 2899 195: ok 2900 195: ok 2901 195: ok 2902 195: ok 2903 195: ok 2904 195: ok 2905 195: ok 2906 195: ok 2907 195: ok 2908 195: ok 2909 195: ok 2910 195: ok 2911 195: ok 2912 195: ok 2913 195: ok 2914 195: ok 2915 195: ok 2916 195: ok 2917 195: ok 2918 195: ok 2919 195: ok 2920 195: ok 2921 195: ok 2922 195: ok 2923 195: ok 2924 195: ok 2925 195: ok 2926 195: ok 2927 195: ok 2928 195: ok 2929 195: ok 2930 195: ok 2931 195: ok 2932 195: ok 2933 195: ok 2934 195: ok 2935 195: ok 2936 195: ok 2937 195: ok 2938 195: ok 2939 195: ok 2940 195: ok 2941 195: ok 2942 195: ok 2943 195: ok 2944 195: ok 2945 195: ok 2946 195: ok 2947 195: ok 2948 195: ok 2949 195: ok 2950 195: ok 2951 195: ok 2952 195: ok 2953 195: ok 2954 195: ok 2955 195: ok 2956 195: ok 2957 195: ok 2958 195: ok 2959 195: ok 2960 195: ok 2961 195: ok 2962 195: ok 2963 195: ok 2964 195: ok 2965 195: ok 2966 195: ok 2967 195: ok 2968 195: ok 2969 195: ok 2970 195: ok 2971 195: ok 2972 195: ok 2973 195: ok 2974 195: ok 2975 195: ok 2976 195: ok 2977 195: ok 2978 195: ok 2979 195: ok 2980 195: ok 2981 195: ok 2982 195: ok 2983 195: ok 2984 195: ok 2985 195: ok 2986 195: ok 2987 195: ok 2988 195: ok 2989 195: ok 2990 195: ok 2991 195: ok 2992 195: ok 2993 195: ok 2994 195: ok 2995 195: ok 2996 195: ok 2997 195: ok 2998 195: ok 2999 195: ok 3000 195: ok 3001 195: ok 3002 195: ok 3003 195: ok 3004 195: ok 3005 195: ok 3006 195: ok 3007 195: ok 3008 195: ok 3009 195: ok 3010 195: ok 3011 195: ok 3012 195: ok 3013 195: ok 3014 195: ok 3015 195: ok 3016 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195: ok 3248 195: ok 3249 195: ok 3250 195: ok 3251 195: ok 3252 195: ok 3253 195: ok 3254 195: ok 3255 195: ok 3256 195: ok 3257 195: ok 3258 195: ok 3259 195: ok 3260 195: ok 3261 195: ok 3262 195: ok 3263 195: ok 3264 195: ok 3265 195: ok 3266 195: ok 3267 195: ok 3268 195: ok 3269 195: ok 3270 195: ok 3271 195: ok 3272 195: ok 3273 195: ok 3274 195: ok 3275 195: ok 3276 195: ok 3277 195: ok 3278 195: ok 3279 195: ok 3280 195: ok 3281 195: ok 3282 195: ok 3283 195: ok 3284 195: ok 3285 195: ok 3286 195: ok 3287 195: ok 3288 195: ok 3289 195: ok 3290 195: ok 3291 195: ok 3292 195: ok 3293 195: ok 3294 195: ok 3295 195: ok 3296 195: ok 3297 195: ok 3298 195: ok 3299 195: ok 3300 195: ok 3301 195: ok 3302 195: ok 3303 195: ok 3304 195: ok 3305 195: ok 3306 195: ok 3307 195: ok 3308 195: ok 3309 195: ok 3310 195: ok 3311 195: ok 3312 195: ok 3313 195: ok 3314 195: ok 3315 195: ok 3316 195: ok 3317 195: ok 3318 195: ok 3319 195: ok 3320 195: ok 3321 195: ok 3322 195: ok 3323 195: ok 3324 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195: ok 3633 195: ok 3634 195: ok 3635 195: ok 3636 195: ok 3637 195: ok 3638 195: ok 3639 195: ok 3640 195: ok 3641 195: ok 3642 195: ok 3643 195: ok 3644 195: ok 3645 195: ok 3646 195: ok 3647 195: ok 3648 195: ok 3649 195: ok 3650 195: ok 3651 195: ok 3652 195: ok 3653 195: ok 3654 195: ok 3655 195: ok 3656 195: ok 3657 195: ok 3658 195: ok 3659 195: ok 3660 195: ok 3661 195: ok 3662 195: ok 3663 195: ok 3664 195: ok 3665 195: ok 3666 195: ok 3667 195: ok 3668 195: ok 3669 195: ok 3670 195: ok 3671 195: ok 3672 195: ok 3673 195: ok 3674 195: ok 3675 195: ok 3676 195: ok 3677 195: ok 3678 195: ok 3679 195: ok 3680 195: ok 3681 195: ok 3682 195: ok 3683 195: ok 3684 195: ok 3685 195: ok 3686 195: ok 3687 195: ok 3688 195: ok 3689 195: ok 3690 195: ok 3691 195: ok 3692 195: ok 3693 195: ok 3694 195: ok 3695 195: ok 3696 195: ok 3697 195: ok 3698 195: ok 3699 195: ok 3700 195: ok 3701 195: ok 3702 195: ok 3703 195: ok 3704 195: ok 3705 195: ok 3706 195: ok 3707 195: ok 3708 195: ok 3709 195: ok 3710 195: ok 3711 195: ok 3712 195: ok 3713 195: ok 3714 195: ok 3715 195: ok 3716 195: ok 3717 195: ok 3718 195: ok 3719 195: ok 3720 195: ok 3721 195: ok 3722 195: ok 3723 195: ok 3724 195: ok 3725 195: ok 3726 195: ok 3727 195: ok 3728 195: ok 3729 195: ok 3730 195: ok 3731 195: ok 3732 195: ok 3733 195: ok 3734 195: ok 3735 195: ok 3736 195: ok 3737 195: ok 3738 195: ok 3739 195: ok 3740 195: ok 3741 195: ok 3742 195: ok 3743 195: ok 3744 195: ok 3745 195: ok 3746 195: ok 3747 195: ok 3748 195: ok 3749 195: ok 3750 195: ok 3751 195: ok 3752 195: ok 3753 195: ok 3754 195: ok 3755 195: ok 3756 195: ok 3757 195: ok 3758 195: ok 3759 195: ok 3760 195: ok 3761 195: ok 3762 195: ok 3763 195: ok 3764 195: ok 3765 195: ok 3766 195: ok 3767 195: ok 3768 195: ok 3769 195: ok 3770 195: ok 3771 195: ok 3772 195: ok 3773 195: ok 3774 195: ok 3775 195: ok 3776 195: ok 3777 195: ok 3778 195: ok 3779 195: ok 3780 195: ok 3781 195: ok 3782 195: ok 3783 195: ok 3784 195: ok 3785 195: ok 3786 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195: ok 3864 195: ok 3865 195: ok 3866 195: ok 3867 195: ok 3868 195: ok 3869 195: ok 3870 195: ok 3871 195: ok 3872 195: ok 3873 195: ok 3874 195: ok 3875 195: ok 3876 195: ok 3877 195: ok 3878 195: ok 3879 195: ok 3880 195: ok 3881 195: ok 3882 195: ok 3883 195: ok 3884 195: ok 3885 195: ok 3886 195: ok 3887 195: ok 3888 195: ok 3889 195: ok 3890 195: ok 3891 195: ok 3892 195: ok 3893 195: ok 3894 195: ok 3895 195: ok 3896 195: ok 3897 195: ok 3898 195: ok 3899 195: ok 3900 195: ok 3901 195: ok 3902 195: ok 3903 195: ok 3904 195: ok 3905 195: ok 3906 195: ok 3907 195: ok 3908 195: ok 3909 195: ok 3910 195: ok 3911 195: ok 3912 195: ok 3913 195: ok 3914 195: ok 3915 195: ok 3916 195: ok 3917 195: ok 3918 195: ok 3919 195: ok 3920 195: ok 3921 195: ok 3922 195: ok 3923 195: ok 3924 195: ok 3925 195: ok 3926 195: ok 3927 195: ok 3928 195: ok 3929 195: ok 3930 195: ok 3931 195: ok 3932 195: ok 3933 195: ok 3934 195: ok 3935 195: ok 3936 195: ok 3937 195: ok 3938 195: ok 3939 195: ok 3940 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195: ok 4018 195: ok 4019 195: ok 4020 195: ok 4021 195: ok 4022 195: ok 4023 195: ok 4024 195: ok 4025 195: ok 4026 195: ok 4027 195: ok 4028 195: ok 4029 195: ok 4030 195: ok 4031 195: ok 4032 195: ok 4033 195: ok 4034 195: ok 4035 195: ok 4036 195: ok 4037 195: ok 4038 195: ok 4039 195: ok 4040 195: ok 4041 195: ok 4042 195: ok 4043 195: ok 4044 195: ok 4045 195: ok 4046 195: ok 4047 195: ok 4048 195: ok 4049 195: ok 4050 195: ok 4051 195: ok 4052 195: ok 4053 195: ok 4054 195: ok 4055 195: ok 4056 195: ok 4057 195: ok 4058 195: ok 4059 195: ok 4060 195: ok 4061 195: ok 4062 195: ok 4063 195: ok 4064 195: ok 4065 195: ok 4066 195: ok 4067 195: ok 4068 195: ok 4069 195: ok 4070 195: ok 4071 195: ok 4072 195: ok 4073 195: ok 4074 195: ok 4075 195: ok 4076 195: ok 4077 195: ok 4078 195: ok 4079 195: ok 4080 195: ok 4081 195: ok 4082 195: ok 4083 195: ok 4084 195: ok 4085 195: ok 4086 195: ok 4087 195: ok 4088 195: ok 4089 195: ok 4090 195: ok 4091 195: ok 4092 195: ok 4093 195: ok 4094 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ok 10093 195: ok 10094 195: ok 10095 195: ok 10096 195: ok 10097 195: ok 10098 195: ok 10099 195: ok 10100 195: ok 10101 195: ok 10102 195: ok 10103 195: ok 10104 195: ok 10105 195: ok 10106 195: ok 10107 195: ok 10108 195: ok 10109 195: ok 10110 195: ok 10111 195: ok 10112 195: ok 10113 195: ok 10114 195: ok 10115 195: ok 10116 195: ok 10117 195: ok 10118 195: ok 10119 195: ok 10120 195: ok 10121 195: ok 10122 195: ok 10123 195: ok 10124 195: ok 10125 195: ok 10126 195: ok 10127 195: ok 10128 195: ok 10129 195: ok 10130 195: ok 10131 195: ok 10132 195: ok 10133 195: ok 10134 195: ok 10135 195: ok 10136 195: ok 10137 195: ok 10138 195: ok 10139 195: ok 10140 195: ok 10141 195: ok 10142 195: ok 10143 195: ok 10144 195: ok 10145 195: ok 10146 195: ok 10147 195: ok 10148 195: ok 10149 195: ok 10150 195: ok 10151 195: ok 10152 195: ok 10153 195: ok 10154 195: ok 10155 195: ok 10156 195: ok 10157 195: ok 10158 195: ok 10159 195: ok 10160 195: ok 10161 195: ok 10162 195: ok 10163 195: ok 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195: ok 10236 195: ok 10237 195: ok 10238 195: ok 10239 195: ok 10240 195: ok 10241 195: ok 10242 195: ok 10243 195: ok 10244 195: ok 10245 195: ok 10246 195: ok 10247 195: ok 10248 195: ok 10249 195: ok 10250 195: ok 10251 195: ok 10252 195: ok 10253 195: ok 10254 195: ok 10255 195: ok 10256 195: ok 10257 195: ok 10258 195: ok 10259 195: ok 10260 195: ok 10261 195: ok 10262 195: ok 10263 195: ok 10264 195: ok 10265 195: ok 10266 195: ok 10267 195: ok 10268 195: ok 10269 195: ok 10270 195: ok 10271 195: ok 10272 195: ok 10273 195: ok 10274 195: ok 10275 195: ok 10276 195: ok 10277 195: ok 10278 195: ok 10279 195: ok 10280 195: ok 10281 195: ok 10282 195: ok 10283 195: ok 10284 195: ok 10285 195: ok 10286 195: ok 10287 195: ok 10288 195: ok 10289 195: ok 10290 195: ok 10291 195: ok 10292 195: ok 10293 195: ok 10294 195: ok 10295 195: ok 10296 195: ok 10297 195: ok 10298 195: ok 10299 195: ok 10300 195: ok 10301 195: ok 10302 195: ok 10303 195: ok 10304 195: ok 10305 195: ok 10306 195: ok 10307 195: ok 10308 195: ok 10309 195: ok 10310 195: ok 10311 195: ok 10312 195: ok 10313 195: ok 10314 195: ok 10315 195: ok 10316 195: ok 10317 195: ok 10318 195: ok 10319 195: ok 10320 195: ok 10321 195: ok 10322 195: ok 10323 195: ok 10324 195: ok 10325 195: ok 10326 195: ok 10327 195: ok 10328 195: ok 10329 195: ok 10330 195: ok 10331 195: ok 10332 195: ok 10333 195: ok 10334 195: ok 10335 195: ok 10336 195: ok 10337 195: ok 10338 195: ok 10339 195: ok 10340 195: ok 10341 195: ok 10342 195: ok 10343 195: ok 10344 195: ok 10345 195: ok 10346 195: ok 10347 195: ok 10348 195: ok 10349 195: ok 10350 195: ok 10351 195: ok 10352 195: ok 10353 195: ok 10354 195: ok 10355 195: ok 10356 195: ok 10357 195: ok 10358 195: ok 10359 195: ok 10360 195: ok 10361 195: ok 10362 195: ok 10363 195: ok 10364 195: ok 10365 195: ok 10366 195: ok 10367 195: ok 10368 195: ok 10369 195: ok 10370 195: ok 10371 195: ok 10372 195: ok 10373 195: ok 10374 195: ok 10375 195: ok 10376 195: ok 10377 195: ok 10378 195: ok 10379 195: ok 10380 195: ok 10381 195: ok 10382 195: ok 10383 195: ok 10384 195: ok 10385 195: ok 10386 195: ok 10387 195: ok 10388 195: ok 10389 195: ok 10390 195: ok 10391 195: ok 10392 195: ok 10393 195: ok 10394 195: ok 10395 195: ok 10396 195: ok 10397 195: ok 10398 195: ok 10399 195: ok 10400 195: ok 10401 195: ok 10402 195: ok 10403 195: ok 10404 195: ok 10405 195: ok 10406 195: ok 10407 195: ok 10408 195: ok 10409 195: ok 10410 195: ok 10411 195: ok 10412 195: ok 10413 195: ok 10414 195: ok 10415 195: ok 10416 195: ok 10417 195: ok 10418 195: ok 10419 195: ok 10420 195: ok 10421 195: ok 10422 195: ok 10423 195: ok 10424 195: ok 10425 195: ok 10426 195: ok 10427 195: ok 10428 195: ok 10429 195: ok 10430 195: ok 10431 195: ok 10432 195: ok 10433 195: ok 10434 195: ok 10435 195: ok 10436 195: ok 10437 195: ok 10438 195: ok 10439 195: ok 10440 195: ok 10441 195: ok 10442 195: ok 10443 195: ok 10444 195: ok 10445 195: ok 10446 195: ok 10447 195: ok 10448 195: ok 10449 195: ok 10450 195: ok 10451 195: ok 10452 195: ok 10453 195: ok 10454 195: ok 10455 195: ok 10456 195: ok 10457 195: ok 10458 195: ok 10459 195: ok 10460 195: ok 10461 195: ok 10462 195: ok 10463 195: ok 10464 195: ok 10465 195: ok 10466 195: ok 10467 195: ok 10468 195: ok 10469 195: ok 10470 195: ok 10471 195: ok 10472 195: ok 10473 195: ok 10474 195: ok 10475 195: ok 10476 195: ok 10477 195: ok 10478 195: ok 10479 195: ok 10480 195: ok 10481 195: ok 10482 195: ok 10483 195: ok 10484 195: ok 10485 195: ok 10486 195: ok 10487 195: ok 10488 195: ok 10489 195: ok 10490 195: ok 10491 195: ok 10492 195: ok 10493 195: ok 10494 195: ok 10495 195: ok 10496 195: ok 10497 195: ok 10498 195: ok 10499 195: ok 10500 195: ok 10501 195: ok 10502 195: ok 10503 195: ok 10504 195: ok 10505 195: ok 10506 195: ok 10507 195: ok 10508 195: ok 10509 195: ok 10510 195: ok 10511 195: ok 10512 195: ok 10513 195: ok 10514 195: ok 10515 195: ok 10516 195: ok 10517 195: ok 10518 195: ok 10519 195: ok 10520 195: ok 10521 195: ok 10522 195: ok 10523 195: ok 10524 195: ok 10525 195: ok 10526 195: ok 10527 195: ok 10528 195: ok 10529 195: ok 10530 195: ok 10531 195: ok 10532 195: ok 10533 195: ok 10534 195: ok 10535 195: ok 10536 195: ok 10537 195: ok 10538 195: ok 10539 195: ok 10540 195: ok 10541 195: ok 10542 195: ok 10543 195: ok 10544 195: ok 10545 195: ok 10546 195: ok 10547 195: ok 10548 195: ok 10549 195: ok 10550 195: ok 10551 195: ok 10552 195: ok 10553 195: ok 10554 195: ok 10555 195: ok 10556 195: ok 10557 195: ok 10558 195: ok 10559 195: ok 10560 195: ok 10561 195: ok 10562 195: ok 10563 195: ok 10564 195: ok 10565 195: ok 10566 195: ok 10567 195: ok 10568 195: ok 10569 195: ok 10570 195: ok 10571 195: ok 10572 195: ok 10573 195: ok 10574 195: ok 10575 195: ok 10576 195: ok 10577 195: ok 10578 195: ok 10579 195: ok 10580 195: ok 10581 195: ok 10582 195: ok 10583 195: ok 10584 195: ok 10585 195: ok 10586 195: ok 10587 195: ok 10588 195: ok 10589 195: ok 10590 195: ok 10591 195: ok 10592 195: ok 10593 195: ok 10594 195: ok 10595 195: ok 10596 195: ok 10597 195: ok 10598 195: ok 10599 195: ok 10600 195: ok 10601 195: ok 10602 195: ok 10603 195: ok 10604 195: ok 10605 195: ok 10606 195: ok 10607 195: ok 10608 195: ok 10609 195: ok 10610 195: ok 10611 195: ok 10612 195: ok 10613 195: ok 10614 195: ok 10615 195: ok 10616 195: ok 10617 195: ok 10618 195: ok 10619 195: ok 10620 195: ok 10621 195: ok 10622 195: ok 10623 195: ok 10624 195: ok 10625 195: ok 10626 195: ok 10627 195: ok 10628 195: ok 10629 195: ok 10630 195: ok 10631 195: ok 10632 195: ok 10633 195: ok 10634 195: ok 10635 195: ok 10636 195: ok 10637 195: ok 10638 195: ok 10639 195: ok 10640 195: ok 10641 195: ok 10642 195: ok 10643 195: ok 10644 195: ok 10645 195: ok 10646 195: ok 10647 195: ok 10648 195: ok 10649 195: ok 10650 195: ok 10651 195: ok 10652 195: ok 10653 195: ok 10654 195: ok 10655 195: ok 10656 195: ok 10657 195: ok 10658 195: ok 10659 195: ok 10660 195: ok 10661 195: ok 10662 195: ok 10663 195: ok 10664 195: ok 10665 195: ok 10666 195: ok 10667 195: ok 10668 195: ok 10669 195: ok 10670 195: ok 10671 195: ok 10672 195: ok 10673 195: ok 10674 195: ok 10675 195: ok 10676 195: ok 10677 195: ok 10678 195: ok 10679 195: ok 10680 195: ok 10681 195: ok 10682 195: ok 10683 195: ok 10684 195: ok 10685 195: ok 10686 195: ok 10687 195: ok 10688 195: ok 10689 195: ok 10690 195: ok 10691 195: ok 10692 195: ok 10693 195: ok 10694 195: ok 10695 195: ok 10696 195: ok 10697 195: ok 10698 195: ok 10699 195: ok 10700 195: ok 10701 195: ok 10702 195: ok 10703 195: ok 10704 195: ok 10705 195: ok 10706 195: ok 10707 195: ok 10708 195: ok 10709 195: ok 10710 195: ok 10711 195: ok 10712 195: ok 10713 195: ok 10714 195: ok 10715 195: ok 10716 195: ok 10717 195: ok 10718 195: ok 10719 195: ok 10720 195: ok 10721 195: ok 10722 195: ok 10723 195: ok 10724 195: ok 10725 195: ok 10726 195: ok 10727 195: ok 10728 195: ok 10729 195: ok 10730 195: ok 10731 195: ok 10732 195: ok 10733 195: ok 10734 195: ok 10735 195: ok 10736 195: ok 10737 195: ok 10738 195: ok 10739 195: ok 10740 195: ok 10741 195: ok 10742 195: ok 10743 195: ok 10744 195: ok 10745 195: ok 10746 195: ok 10747 195: ok 10748 195: ok 10749 195: ok 10750 195: ok 10751 195: ok 10752 195: ok 10753 195: ok 10754 195: ok 10755 195: ok 10756 195: ok 10757 195: ok 10758 195: ok 10759 195: ok 10760 195: ok 10761 195: ok 10762 195: ok 10763 195: ok 10764 195: ok 10765 195: ok 10766 195: ok 10767 195: ok 10768 195: ok 10769 195: ok 10770 195: ok 10771 195: ok 10772 195: ok 10773 195: ok 10774 195: ok 10775 195: ok 10776 195: ok 10777 195: ok 10778 195: ok 10779 195: ok 10780 195: ok 10781 195: ok 10782 195: ok 10783 195: ok 10784 195: ok 10785 195: ok 10786 195: ok 10787 195: ok 10788 195: ok 10789 195: ok 10790 195: ok 10791 195: ok 10792 195: ok 10793 195: ok 10794 195: ok 10795 195: ok 10796 195: ok 10797 195: ok 10798 195: ok 10799 195: ok 10800 195: ok 10801 195: ok 10802 195: ok 10803 195: ok 10804 195: ok 10805 195: ok 10806 195: ok 10807 195: ok 10808 195: ok 10809 195: ok 10810 195: ok 10811 195: ok 10812 195: ok 10813 195: ok 10814 195: ok 10815 195: ok 10816 195: ok 10817 195: ok 10818 195: ok 10819 195: ok 10820 195: ok 10821 195: ok 10822 195: ok 10823 195: ok 10824 195: ok 10825 195: ok 10826 195: ok 10827 195: ok 10828 195: ok 10829 195: ok 10830 195: ok 10831 195: ok 10832 195: ok 10833 195: ok 10834 195: ok 10835 195: ok 10836 195: ok 10837 195: ok 10838 195: ok 10839 195: ok 10840 195: ok 10841 195: ok 10842 195: ok 10843 195: ok 10844 195: ok 10845 195: ok 10846 195: ok 10847 195: ok 10848 195: ok 10849 195: ok 10850 195: ok 10851 195: ok 10852 195: ok 10853 195: ok 10854 195: ok 10855 195: ok 10856 195: ok 10857 195: ok 10858 195: ok 10859 195: ok 10860 195: ok 10861 195: ok 10862 195: ok 10863 195: ok 10864 195: ok 10865 195: ok 10866 195: ok 10867 195: ok 10868 195: ok 10869 195: ok 10870 195: ok 10871 195: ok 10872 195: ok 10873 195: ok 10874 195: ok 10875 195: ok 10876 195: ok 10877 195: ok 10878 195: ok 10879 195: ok 10880 195: ok 10881 195: ok 10882 195: ok 10883 195: ok 10884 195: ok 10885 195: ok 10886 195: ok 10887 195: ok 10888 195: ok 10889 195: ok 10890 195: ok 10891 195: ok 10892 195: ok 10893 195: ok 10894 195: ok 10895 195: ok 10896 195: ok 10897 195: ok 10898 195: ok 10899 195: ok 10900 195: ok 10901 195: ok 10902 195: ok 10903 195: ok 10904 195: ok 10905 195: ok 10906 195: ok 10907 195: ok 10908 195: ok 10909 195: ok 10910 195: ok 10911 195: ok 10912 195: ok 10913 195: ok 10914 195: ok 10915 195: ok 10916 195: ok 10917 195: ok 10918 195: ok 10919 195: ok 10920 195: ok 10921 195: ok 10922 195: ok 10923 195: ok 10924 195: ok 10925 195: ok 10926 195: ok 10927 195: ok 10928 195: ok 10929 195: ok 10930 195: ok 10931 195: ok 10932 195: ok 10933 195: ok 10934 195: ok 10935 195: ok 10936 195: ok 10937 195: ok 10938 195: ok 10939 195: ok 10940 195: ok 10941 195: ok 10942 195: ok 10943 195: ok 10944 195: ok 10945 195: ok 10946 195: ok 10947 195: ok 10948 195: ok 10949 195: ok 10950 195: ok 10951 195: ok 10952 195: ok 10953 195: ok 10954 195: ok 10955 195: ok 10956 195: ok 10957 195: ok 10958 195: ok 10959 195: ok 10960 195: ok 10961 195: ok 10962 195: ok 10963 195: ok 10964 195: ok 10965 195: ok 10966 195: ok 10967 195: ok 10968 195: ok 10969 195: ok 10970 195: ok 10971 195: ok 10972 195: ok 10973 195: ok 10974 195: ok 10975 195: ok 10976 195: ok 10977 195: ok 10978 195: ok 10979 195: ok 10980 195: ok 10981 195: ok 10982 195: ok 10983 195: ok 10984 195: ok 10985 195: ok 10986 195: ok 10987 195: ok 10988 195: ok 10989 195: ok 10990 195: ok 10991 195: ok 10992 195: ok 10993 195: ok 10994 195: ok 10995 195: ok 10996 195: ok 10997 195: ok 10998 195: ok 10999 195: ok 11000 195: ok 11001 195: ok 11002 195: ok 11003 195: ok 11004 195: ok 11005 195: ok 11006 195: ok 11007 195: ok 11008 195: ok 11009 195: ok 11010 195: ok 11011 195: ok 11012 195: ok 11013 195: ok 11014 195: ok 11015 195: ok 11016 195: ok 11017 195: ok 11018 195: ok 11019 195: ok 11020 195: ok 11021 195: ok 11022 195: ok 11023 195: ok 11024 195: ok 11025 195: ok 11026 195: ok 11027 195: ok 11028 195: ok 11029 195: ok 11030 195: ok 11031 195: ok 11032 195: ok 11033 195: ok 11034 195: ok 11035 195: ok 11036 195: ok 11037 195: ok 11038 195: ok 11039 195: ok 11040 195: ok 11041 195: ok 11042 195: ok 11043 195: ok 11044 195: ok 11045 195: ok 11046 195: ok 11047 195: ok 11048 195: ok 11049 195: ok 11050 195: ok 11051 195: ok 11052 195: ok 11053 195: ok 11054 195: ok 11055 195: ok 11056 195: ok 11057 195: ok 11058 195: ok 11059 195: ok 11060 195: ok 11061 195: ok 11062 195: ok 11063 195: ok 11064 195: ok 11065 195: ok 11066 195: ok 11067 195: ok 11068 195: ok 11069 195: ok 11070 195: ok 11071 195: ok 11072 195: ok 11073 195: ok 11074 195: ok 11075 195: ok 11076 195: ok 11077 195: ok 11078 195: ok 11079 195: ok 11080 195: ok 11081 195: ok 11082 195: ok 11083 195: ok 11084 195: ok 11085 195: ok 11086 195: ok 11087 195: ok 11088 195: ok 11089 195: ok 11090 195: ok 11091 195: ok 11092 195: ok 11093 195: ok 11094 195: ok 11095 195: ok 11096 195: ok 11097 195: ok 11098 195: ok 11099 195: ok 11100 195: ok 11101 195: ok 11102 195: ok 11103 195: ok 11104 195: ok 11105 195: ok 11106 195: ok 11107 195: ok 11108 195: ok 11109 195: ok 11110 195: ok 11111 195: ok 11112 195: ok 11113 195: ok 11114 195: ok 11115 195: ok 11116 195: ok 11117 195: ok 11118 195: ok 11119 195: ok 11120 195: ok 11121 195: ok 11122 195: ok 11123 195: ok 11124 195: ok 11125 195: ok 11126 195: ok 11127 195: ok 11128 195: ok 11129 195: ok 11130 195: ok 11131 195: ok 11132 195: ok 11133 195: ok 11134 195: ok 11135 195: ok 11136 195: ok 11137 195: ok 11138 195: ok 11139 195: ok 11140 195: ok 11141 195: ok 11142 195: ok 11143 195: ok 11144 195: ok 11145 195: ok 11146 195: ok 11147 195: ok 11148 195: ok 11149 195: ok 11150 195: ok 11151 195: ok 11152 195: ok 11153 195: ok 11154 195: ok 11155 195: ok 11156 195: ok 11157 195: ok 11158 195: ok 11159 195: ok 11160 195: ok 11161 195: ok 11162 195: ok 11163 195: ok 11164 195: ok 11165 195: ok 11166 195: ok 11167 195: ok 11168 195: ok 11169 195: ok 11170 195: ok 11171 195: ok 11172 195: ok 11173 195: ok 11174 195: ok 11175 195: ok 11176 195: ok 11177 195: ok 11178 195: ok 11179 195: ok 11180 195: ok 11181 195: ok 11182 195: ok 11183 195: ok 11184 195: ok 11185 195: ok 11186 195: ok 11187 195: ok 11188 195: ok 11189 195: ok 11190 195: ok 11191 195: ok 11192 195: ok 11193 195: ok 11194 195: ok 11195 195: ok 11196 195: ok 11197 195: ok 11198 195: ok 11199 195: ok 11200 195: ok 11201 195: ok 11202 195: ok 11203 195: ok 11204 195: ok 11205 195: ok 11206 195: ok 11207 195: ok 11208 195: ok 11209 195: ok 11210 195: ok 11211 195: ok 11212 195: ok 11213 195: ok 11214 195: ok 11215 195: ok 11216 195: ok 11217 195: ok 11218 195: ok 11219 195: ok 11220 195: ok 11221 195: ok 11222 195: ok 11223 195: ok 11224 195: ok 11225 195: ok 11226 195: ok 11227 195: ok 11228 195: ok 11229 195: ok 11230 195: ok 11231 195: ok 11232 195: ok 11233 195: ok 11234 195: ok 11235 195: ok 11236 195: ok 11237 195: ok 11238 195: ok 11239 195: ok 11240 195: ok 11241 195: ok 11242 195: ok 11243 195: ok 11244 195: ok 11245 195: ok 11246 195: ok 11247 195: ok 11248 195: ok 11249 195: ok 11250 195: ok 11251 195: ok 11252 195: ok 11253 195: ok 11254 195: ok 11255 195: ok 11256 195: ok 11257 195: ok 11258 195: ok 11259 195: ok 11260 195: ok 11261 195: ok 11262 195: ok 11263 195: ok 11264 195: ok 11265 195: ok 11266 195: ok 11267 195: ok 11268 195: ok 11269 195: ok 11270 195: ok 11271 195: ok 11272 195: ok 11273 195: ok 11274 195: ok 11275 195: ok 11276 195: ok 11277 195: ok 11278 195: ok 11279 195: ok 11280 195: ok 11281 195: ok 11282 195: ok 11283 195: ok 11284 195: ok 11285 195: ok 11286 195: ok 11287 195: ok 11288 195: ok 11289 195: ok 11290 195: ok 11291 195: ok 11292 195: ok 11293 195: ok 11294 195: ok 11295 195: ok 11296 195: ok 11297 195: ok 11298 195: ok 11299 195: ok 11300 195: ok 11301 195: ok 11302 195: ok 11303 195: ok 11304 195: ok 11305 195: ok 11306 195: ok 11307 195: ok 11308 195: ok 11309 195: ok 11310 195: ok 11311 195: ok 11312 195: ok 11313 195: ok 11314 195: ok 11315 195: ok 11316 195: ok 11317 195: ok 11318 195: ok 11319 195: ok 11320 195: ok 11321 195: ok 11322 195: ok 11323 195: ok 11324 195: ok 11325 195: ok 11326 195: ok 11327 195: ok 11328 195: ok 11329 195: ok 11330 195: ok 11331 195: ok 11332 195: ok 11333 195: ok 11334 195: ok 11335 195: ok 11336 195: ok 11337 195: ok 11338 195: ok 11339 195: ok 11340 195: ok 11341 195: ok 11342 195: ok 11343 195: ok 11344 195: ok 11345 195: ok 11346 195: ok 11347 195: ok 11348 195: ok 11349 195: ok 11350 195: ok 11351 195: ok 11352 195: ok 11353 195: ok 11354 195: ok 11355 195: ok 11356 195: ok 11357 195: ok 11358 195: ok 11359 195: ok 11360 195: ok 11361 195: ok 11362 195: ok 11363 195: ok 11364 195: ok 11365 195: ok 11366 195: ok 11367 195: ok 11368 195: ok 11369 195: ok 11370 195: ok 11371 195: ok 11372 195: ok 11373 195: ok 11374 195: ok 11375 195: ok 11376 195: ok 11377 195: ok 11378 195: ok 11379 195: ok 11380 195: ok 11381 195: ok 11382 195: ok 11383 195: ok 11384 195: ok 11385 195: ok 11386 195: ok 11387 195: ok 11388 195: ok 11389 195: ok 11390 195: ok 11391 195: ok 11392 195: ok 11393 195: ok 11394 195: ok 11395 195: ok 11396 195: ok 11397 195: ok 11398 195: ok 11399 195: ok 11400 195: ok 11401 195: ok 11402 195: ok 11403 195: ok 11404 195: ok 11405 195: ok 11406 195: ok 11407 195: ok 11408 195: ok 11409 195: ok 11410 195: ok 11411 195: ok 11412 195: ok 11413 195: ok 11414 195: ok 11415 195: ok 11416 195: ok 11417 195: ok 11418 195: ok 11419 195: ok 11420 195: ok 11421 195: ok 11422 195: ok 11423 195: ok 11424 195: ok 11425 195: ok 11426 195: ok 11427 195: ok 11428 195: ok 11429 195: ok 11430 195: ok 11431 195: ok 11432 195: ok 11433 195: ok 11434 195: ok 11435 195: ok 11436 195: ok 11437 195: ok 11438 195: ok 11439 195: ok 11440 195: ok 11441 195: ok 11442 195: ok 11443 195: ok 11444 195: ok 11445 195: ok 11446 195: ok 11447 195: ok 11448 195: ok 11449 195: ok 11450 195: ok 11451 195: ok 11452 195: ok 11453 195: ok 11454 195: ok 11455 195: ok 11456 195: ok 11457 195: ok 11458 195: ok 11459 195: ok 11460 195: ok 11461 195: ok 11462 195: ok 11463 195: ok 11464 195: ok 11465 195: ok 11466 195: ok 11467 195: ok 11468 195: ok 11469 195: ok 11470 195: ok 11471 195: ok 11472 195: ok 11473 195: ok 11474 195: ok 11475 195: ok 11476 195: ok 11477 195: ok 11478 195: ok 11479 195: ok 11480 195: ok 11481 195: ok 11482 195: ok 11483 195: ok 11484 195: ok 11485 195: ok 11486 195: ok 11487 195: ok 11488 195: ok 11489 195: ok 11490 195: ok 11491 195: ok 11492 195: ok 11493 195: ok 11494 195: ok 11495 195: ok 11496 195: ok 11497 195: ok 11498 195: ok 11499 195: ok 11500 195: ok 11501 195: ok 11502 195: ok 11503 195: ok 11504 195: ok 11505 195: ok 11506 195: ok 11507 195: ok 11508 195: ok 11509 195: ok 11510 195: ok 11511 195: ok 11512 195: ok 11513 195: ok 11514 195: ok 11515 195: ok 11516 195: ok 11517 195: ok 11518 195: ok 11519 195: ok 11520 195: ok 11521 195: ok 11522 195: ok 11523 195: ok 11524 195: ok 11525 195: ok 11526 195: ok 11527 195: ok 11528 195: ok 11529 195: ok 11530 195: ok 11531 195: ok 11532 195: ok 11533 195: ok 11534 195: ok 11535 195: ok 11536 195: ok 11537 195: ok 11538 195: ok 11539 195: ok 11540 195: ok 11541 195: ok 11542 195: ok 11543 195: ok 11544 195: ok 11545 195: ok 11546 195: ok 11547 195: ok 11548 195: ok 11549 195: ok 11550 195: ok 11551 195: ok 11552 195: ok 11553 195: ok 11554 195: ok 11555 195: ok 11556 195: ok 11557 195: ok 11558 195: ok 11559 195: ok 11560 195: ok 11561 195: ok 11562 195: ok 11563 195: ok 11564 195: ok 11565 195: ok 11566 195: ok 11567 195: ok 11568 195: ok 11569 195: ok 11570 195: ok 11571 195: ok 11572 195: ok 11573 195: ok 11574 195: ok 11575 195: ok 11576 195: ok 11577 195: ok 11578 195: ok 11579 195: ok 11580 195: ok 11581 195: ok 11582 195: ok 11583 195: ok 11584 195: ok 11585 195: ok 11586 195: ok 11587 195: ok 11588 195: ok 11589 195: ok 11590 195: ok 11591 195: ok 11592 195: ok 11593 195: ok 11594 195: ok 11595 195: ok 11596 195: ok 11597 195: ok 11598 195: ok 11599 195: ok 11600 195: ok 11601 195: ok 11602 195: ok 11603 195: ok 11604 195: ok 11605 195: ok 11606 195: ok 11607 195: ok 11608 195: ok 11609 195: ok 11610 195: ok 11611 195: ok 11612 195: ok 11613 195: ok 11614 195: ok 11615 195: ok 11616 195: ok 11617 195: ok 11618 195: ok 11619 195: ok 11620 195: ok 11621 195: ok 11622 195: ok 11623 195: ok 11624 195: ok 11625 195: ok 11626 195: ok 11627 195: ok 11628 195: ok 11629 195: ok 11630 195: ok 11631 195: ok 11632 195: ok 11633 195: ok 11634 195: ok 11635 195: ok 11636 195: ok 11637 195: ok 11638 195: ok 11639 195: ok 11640 195: ok 11641 195: ok 11642 195: ok 11643 195: ok 11644 195: ok 11645 195: ok 11646 195: ok 11647 195: ok 11648 195: ok 11649 195: ok 11650 195: ok 11651 195: ok 11652 195: ok 11653 195: ok 11654 195: ok 11655 195: ok 11656 195: ok 11657 195: ok 11658 195: ok 11659 195: ok 11660 195: ok 11661 195: ok 11662 195: ok 11663 195: ok 11664 195: ok 11665 195: ok 11666 195: ok 11667 195: ok 11668 195: ok 11669 195: ok 11670 195: ok 11671 195: ok 11672 195: ok 11673 195: ok 11674 195: ok 11675 195: ok 11676 195: ok 11677 195: ok 11678 195: ok 11679 195: ok 11680 195: ok 11681 195: ok 11682 195: ok 11683 195: ok 11684 195: ok 11685 195: ok 11686 195: ok 11687 195: ok 11688 195: ok 11689 195: ok 11690 195: ok 11691 195: ok 11692 195: ok 11693 195: ok 11694 195: ok 11695 195: ok 11696 195: ok 11697 195: ok 11698 195: ok 11699 195: ok 11700 195: ok 11701 195: ok 11702 195: ok 11703 195: ok 11704 195: ok 11705 195: ok 11706 195: ok 11707 195: ok 11708 195: ok 11709 195: ok 11710 195: ok 11711 195: ok 11712 195: ok 11713 195: ok 11714 195: ok 11715 195: ok 11716 195: ok 11717 195: ok 11718 195: ok 11719 195: ok 11720 195: ok 11721 195: ok 11722 195: ok 11723 195: ok 11724 195: ok 11725 195: ok 11726 195: ok 11727 195: ok 11728 195: ok 11729 195: ok 11730 195: ok 11731 195: ok 11732 195: ok 11733 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ok 11805 195: ok 11806 195: ok 11807 195: ok 11808 195: ok 11809 195: ok 11810 195: ok 11811 195: ok 11812 195: ok 11813 195: ok 11814 195: ok 11815 195: ok 11816 195: ok 11817 195: ok 11818 195: ok 11819 195: ok 11820 195: ok 11821 195: ok 11822 195: ok 11823 195: ok 11824 195: ok 11825 195: ok 11826 195: ok 11827 195: ok 11828 195: ok 11829 195: ok 11830 195: ok 11831 195: ok 11832 195: ok 11833 195: ok 11834 195: ok 11835 195: ok 11836 195: ok 11837 195: ok 11838 195: ok 11839 195: ok 11840 195: ok 11841 195: ok 11842 195: ok 11843 195: ok 11844 195: ok 11845 195: ok 11846 195: ok 11847 195: ok 11848 195: ok 11849 195: ok 11850 195: ok 11851 195: ok 11852 195: ok 11853 195: ok 11854 195: ok 11855 195: ok 11856 195: ok 11857 195: ok 11858 195: ok 11859 195: ok 11860 195: ok 11861 195: ok 11862 195: ok 11863 195: ok 11864 195: ok 11865 195: ok 11866 195: ok 11867 195: ok 11868 195: ok 11869 195: ok 11870 195: ok 11871 195: ok 11872 195: ok 11873 195: ok 11874 195: ok 11875 195: ok 11876 195: ok 11877 195: ok 11878 195: ok 11879 195: ok 11880 195: ok 11881 195: ok 11882 195: ok 11883 195: ok 11884 195: ok 11885 195: ok 11886 195: ok 11887 195: ok 11888 195: ok 11889 195: ok 11890 195: ok 11891 195: ok 11892 195: ok 11893 195: ok 11894 195: ok 11895 195: ok 11896 195: ok 11897 195: ok 11898 195: ok 11899 195: ok 11900 195: ok 11901 195: ok 11902 195: ok 11903 195: ok 11904 195: ok 11905 195: ok 11906 195: ok 11907 195: ok 11908 195: ok 11909 195: ok 11910 195: ok 11911 195: ok 11912 195: ok 11913 195: ok 11914 195: ok 11915 195: ok 11916 195: ok 11917 195: ok 11918 195: ok 11919 195: ok 11920 195: ok 11921 195: ok 11922 195: ok 11923 195: ok 11924 195: ok 11925 195: ok 11926 195: ok 11927 195: ok 11928 195: ok 11929 195: ok 11930 195: ok 11931 195: ok 11932 195: ok 11933 195: ok 11934 195: ok 11935 195: ok 11936 195: ok 11937 195: ok 11938 195: ok 11939 195: ok 11940 195: ok 11941 195: ok 11942 195: ok 11943 195: ok 11944 195: ok 11945 195: ok 11946 195: ok 11947 195: ok 11948 195: ok 11949 195: ok 11950 195: ok 11951 195: ok 11952 195: ok 11953 195: ok 11954 195: ok 11955 195: ok 11956 195: ok 11957 195: ok 11958 195: ok 11959 195: ok 11960 195: ok 11961 195: ok 11962 195: ok 11963 195: ok 11964 195: ok 11965 195: ok 11966 195: ok 11967 195: ok 11968 195: ok 11969 195: ok 11970 195: ok 11971 195: ok 11972 195: ok 11973 195: ok 11974 195: ok 11975 195: ok 11976 195: ok 11977 195: ok 11978 195: ok 11979 195: ok 11980 195: ok 11981 195: ok 11982 195: ok 11983 195: ok 11984 195: ok 11985 195: ok 11986 195: ok 11987 195: ok 11988 195: ok 11989 195: ok 11990 195: ok 11991 195: ok 11992 195: ok 11993 195: ok 11994 195: ok 11995 195: ok 11996 195: ok 11997 195: ok 11998 195: ok 11999 195: ok 12000 195: ok 12001 195: ok 12002 195: ok 12003 195: ok 12004 195: ok 12005 195: ok 12006 195: ok 12007 195: ok 12008 195: ok 12009 195: ok 12010 195: ok 12011 195: ok 12012 195: ok 12013 195: ok 12014 195: ok 12015 195: ok 12016 195: ok 12017 195: ok 12018 195: ok 12019 195: ok 12020 195: ok 12021 195: ok 12022 195: ok 12023 195: ok 12024 195: ok 12025 195: ok 12026 195: ok 12027 195: ok 12028 195: ok 12029 195: ok 12030 195: ok 12031 195: ok 12032 195: ok 12033 195: ok 12034 195: ok 12035 195: ok 12036 195: ok 12037 195: ok 12038 195: ok 12039 195: ok 12040 195: ok 12041 195: ok 12042 195: ok 12043 195: ok 12044 195: ok 12045 195: ok 12046 195: ok 12047 195: ok 12048 195: ok 12049 195: ok 12050 195: ok 12051 195: ok 12052 195: ok 12053 195: ok 12054 195: ok 12055 195: ok 12056 195: ok 12057 195: ok 12058 195: ok 12059 195: ok 12060 195: ok 12061 195: ok 12062 195: ok 12063 195: ok 12064 195: ok 12065 195: ok 12066 195: ok 12067 195: ok 12068 195: ok 12069 195: ok 12070 195: ok 12071 195: ok 12072 195: ok 12073 195: ok 12074 195: ok 12075 195: ok 12076 195: ok 12077 195: ok 12078 195: ok 12079 195: ok 12080 195: ok 12081 195: ok 12082 195: ok 12083 195: ok 12084 195: ok 12085 195: ok 12086 195: ok 12087 195: ok 12088 195: ok 12089 195: ok 12090 195: ok 12091 195: ok 12092 195: ok 12093 195: ok 12094 195: ok 12095 195: ok 12096 195: ok 12097 195: ok 12098 195: ok 12099 195: ok 12100 195: ok 12101 195: ok 12102 195: ok 12103 195: ok 12104 195: ok 12105 195: ok 12106 195: ok 12107 195: ok 12108 195: ok 12109 195: ok 12110 195: ok 12111 195: ok 12112 195: ok 12113 195: ok 12114 195: ok 12115 195: ok 12116 195: ok 12117 195: ok 12118 195: ok 12119 195: ok 12120 195: ok 12121 195: ok 12122 195: ok 12123 195: ok 12124 195: ok 12125 195: ok 12126 195: ok 12127 195: ok 12128 195: ok 12129 195: ok 12130 195: ok 12131 195: ok 12132 195: ok 12133 195: ok 12134 195: ok 12135 195: ok 12136 195: ok 12137 195: ok 12138 195: ok 12139 195: ok 12140 195: ok 12141 195: ok 12142 195: ok 12143 195: ok 12144 195: ok 12145 195: ok 12146 195: ok 12147 195: ok 12148 195: ok 12149 195: ok 12150 195: ok 12151 195: ok 12152 195: ok 12153 195: ok 12154 195: ok 12155 195: ok 12156 195: ok 12157 195: ok 12158 195: ok 12159 195: ok 12160 195: ok 12161 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ok 12233 195: ok 12234 195: ok 12235 195: ok 12236 195: ok 12237 195: ok 12238 195: ok 12239 195: ok 12240 195: ok 12241 195: ok 12242 195: ok 12243 195: ok 12244 195: ok 12245 195: ok 12246 195: ok 12247 195: ok 12248 195: ok 12249 195: ok 12250 195: ok 12251 195: ok 12252 195: ok 12253 195: ok 12254 195: ok 12255 195: ok 12256 195: ok 12257 195: ok 12258 195: ok 12259 195: ok 12260 195: ok 12261 195: ok 12262 195: ok 12263 195: ok 12264 195: ok 12265 195: ok 12266 195: ok 12267 195: ok 12268 195: ok 12269 195: ok 12270 195: ok 12271 195: ok 12272 195: ok 12273 195: ok 12274 195: ok 12275 195: ok 12276 195: ok 12277 195: ok 12278 195: ok 12279 195: ok 12280 195: ok 12281 195: ok 12282 195: ok 12283 195: ok 12284 195: ok 12285 195: ok 12286 195: ok 12287 195: ok 12288 195: ok 12289 195: ok 12290 195: ok 12291 195: ok 12292 195: ok 12293 195: ok 12294 195: ok 12295 195: ok 12296 195: ok 12297 195: ok 12298 195: ok 12299 195: ok 12300 195: ok 12301 195: ok 12302 195: ok 12303 195: ok 12304 195: ok 12305 195: ok 12306 195: ok 12307 195: ok 12308 195: ok 12309 195: ok 12310 195: ok 12311 195: ok 12312 195: ok 12313 195: ok 12314 195: ok 12315 195: ok 12316 195: ok 12317 195: ok 12318 195: ok 12319 195: ok 12320 195: ok 12321 195: ok 12322 195: ok 12323 195: ok 12324 195: ok 12325 195: ok 12326 195: ok 12327 195: ok 12328 195: ok 12329 195: ok 12330 195: ok 12331 195: ok 12332 195: ok 12333 195: ok 12334 195: ok 12335 195: ok 12336 195: ok 12337 195: ok 12338 195: ok 12339 195: ok 12340 195: ok 12341 195: ok 12342 195: ok 12343 195: ok 12344 195: ok 12345 195: ok 12346 195: ok 12347 195: ok 12348 195: ok 12349 195: ok 12350 195: ok 12351 195: ok 12352 195: ok 12353 195: ok 12354 195: ok 12355 195: ok 12356 195: ok 12357 195: ok 12358 195: ok 12359 195: ok 12360 195: ok 12361 195: ok 12362 195: ok 12363 195: ok 12364 195: ok 12365 195: ok 12366 195: ok 12367 195: ok 12368 195: ok 12369 195: ok 12370 195: ok 12371 195: ok 12372 195: ok 12373 195: ok 12374 195: ok 12375 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ok 12447 195: ok 12448 195: ok 12449 195: ok 12450 195: ok 12451 195: ok 12452 195: ok 12453 195: ok 12454 195: ok 12455 195: ok 12456 195: ok 12457 195: ok 12458 195: ok 12459 195: ok 12460 195: ok 12461 195: ok 12462 195: ok 12463 195: ok 12464 195: ok 12465 195: ok 12466 195: ok 12467 195: ok 12468 195: ok 12469 195: ok 12470 195: ok 12471 195: ok 12472 195: ok 12473 195: ok 12474 195: ok 12475 195: ok 12476 195: ok 12477 195: ok 12478 195: ok 12479 195: ok 12480 195: ok 12481 195: ok 12482 195: ok 12483 195: ok 12484 195: ok 12485 195: ok 12486 195: ok 12487 195: ok 12488 195: ok 12489 195: ok 12490 195: ok 12491 195: ok 12492 195: ok 12493 195: ok 12494 195: ok 12495 195: ok 12496 195: ok 12497 195: ok 12498 195: ok 12499 195: ok 12500 195: ok 12501 195: ok 12502 195: ok 12503 195: ok 12504 195: ok 12505 195: ok 12506 195: ok 12507 195: ok 12508 195: ok 12509 195: ok 12510 195: ok 12511 195: ok 12512 195: ok 12513 195: ok 12514 195: ok 12515 195: ok 12516 195: ok 12517 195: ok 12518 195: ok 12519 195: ok 12520 195: ok 12521 195: ok 12522 195: ok 12523 195: ok 12524 195: ok 12525 195: ok 12526 195: ok 12527 195: ok 12528 195: ok 12529 195: ok 12530 195: ok 12531 195: ok 12532 195: ok 12533 195: ok 12534 195: ok 12535 195: ok 12536 195: ok 12537 195: ok 12538 195: ok 12539 195: ok 12540 195: ok 12541 195: ok 12542 195: ok 12543 195: ok 12544 195: ok 12545 195: ok 12546 195: ok 12547 195: ok 12548 195: ok 12549 195: ok 12550 195: ok 12551 195: ok 12552 195: ok 12553 195: ok 12554 195: ok 12555 195: ok 12556 195: ok 12557 195: ok 12558 195: ok 12559 195: ok 12560 195: ok 12561 195: ok 12562 195: ok 12563 195: ok 12564 195: ok 12565 195: ok 12566 195: ok 12567 195: ok 12568 195: ok 12569 195: ok 12570 195: ok 12571 195: ok 12572 195: ok 12573 195: ok 12574 195: ok 12575 195: ok 12576 195: ok 12577 195: ok 12578 195: ok 12579 195: ok 12580 195: ok 12581 195: ok 12582 195: ok 12583 195: ok 12584 195: ok 12585 195: ok 12586 195: ok 12587 195: ok 12588 195: ok 12589 195: ok 12590 195: ok 12591 195: ok 12592 195: ok 12593 195: ok 12594 195: ok 12595 195: ok 12596 195: ok 12597 195: ok 12598 195: ok 12599 195: ok 12600 195: ok 12601 195: ok 12602 195: ok 12603 195: ok 12604 195: ok 12605 195: ok 12606 195: ok 12607 195: ok 12608 195: ok 12609 195: ok 12610 195: ok 12611 195: ok 12612 195: ok 12613 195: ok 12614 195: ok 12615 195: ok 12616 195: ok 12617 195: ok 12618 195: ok 12619 195: ok 12620 195: ok 12621 195: ok 12622 195: ok 12623 195: ok 12624 195: ok 12625 195: ok 12626 195: ok 12627 195: ok 12628 195: ok 12629 195: ok 12630 195: ok 12631 195: ok 12632 195: ok 12633 195: ok 12634 195: ok 12635 195: ok 12636 195: ok 12637 195: ok 12638 195: ok 12639 195: ok 12640 195: ok 12641 195: ok 12642 195: ok 12643 195: ok 12644 195: ok 12645 195: ok 12646 195: ok 12647 195: ok 12648 195: ok 12649 195: ok 12650 195: ok 12651 195: ok 12652 195: ok 12653 195: ok 12654 195: ok 12655 195: ok 12656 195: ok 12657 195: ok 12658 195: ok 12659 195: ok 12660 195: ok 12661 195: ok 12662 195: ok 12663 195: ok 12664 195: ok 12665 195: ok 12666 195: ok 12667 195: ok 12668 195: ok 12669 195: ok 12670 195: ok 12671 195: ok 12672 195: ok 12673 195: ok 12674 195: ok 12675 195: ok 12676 195: ok 12677 195: ok 12678 195: ok 12679 195: ok 12680 195: ok 12681 195: ok 12682 195: ok 12683 195: ok 12684 195: ok 12685 195: ok 12686 195: ok 12687 195: ok 12688 195: ok 12689 195: ok 12690 195: ok 12691 195: ok 12692 195: ok 12693 195: ok 12694 195: ok 12695 195: ok 12696 195: ok 12697 195: ok 12698 195: ok 12699 195: ok 12700 195: ok 12701 195: ok 12702 195: ok 12703 195: ok 12704 195: ok 12705 195: ok 12706 195: ok 12707 195: ok 12708 195: ok 12709 195: ok 12710 195: ok 12711 195: ok 12712 195: ok 12713 195: ok 12714 195: ok 12715 195: ok 12716 195: ok 12717 195: ok 12718 195: ok 12719 195: ok 12720 195: ok 12721 195: ok 12722 195: ok 12723 195: ok 12724 195: ok 12725 195: ok 12726 195: ok 12727 195: ok 12728 195: ok 12729 195: ok 12730 195: ok 12731 195: ok 12732 195: ok 12733 195: ok 12734 195: ok 12735 195: ok 12736 195: ok 12737 195: ok 12738 195: ok 12739 195: ok 12740 195: ok 12741 195: ok 12742 195: ok 12743 195: ok 12744 195: ok 12745 195: ok 12746 195: ok 12747 195: ok 12748 195: ok 12749 195: ok 12750 195: ok 12751 195: ok 12752 195: ok 12753 195: ok 12754 195: ok 12755 195: ok 12756 195: ok 12757 195: ok 12758 195: ok 12759 195: ok 12760 195: ok 12761 195: ok 12762 195: ok 12763 195: ok 12764 195: ok 12765 195: ok 12766 195: ok 12767 195: ok 12768 195: ok 12769 195: ok 12770 195: ok 12771 195: ok 12772 195: ok 12773 195: ok 12774 195: ok 12775 195: ok 12776 195: ok 12777 195: ok 12778 195: ok 12779 195: ok 12780 195: ok 12781 195: ok 12782 195: ok 12783 195: ok 12784 195: ok 12785 195: ok 12786 195: ok 12787 195: ok 12788 195: ok 12789 195: ok 12790 195: ok 12791 195: ok 12792 195: ok 12793 195: ok 12794 195: ok 12795 195: ok 12796 195: ok 12797 195: ok 12798 195: ok 12799 195: ok 12800 195: ok 12801 195: ok 12802 195: ok 12803 195: ok 12804 195: ok 12805 195: ok 12806 195: ok 12807 195: ok 12808 195: ok 12809 195: ok 12810 195: ok 12811 195: ok 12812 195: ok 12813 195: ok 12814 195: ok 12815 195: ok 12816 195: ok 12817 195: ok 12818 195: ok 12819 195: ok 12820 195: ok 12821 195: ok 12822 195: ok 12823 195: ok 12824 195: ok 12825 195: ok 12826 195: ok 12827 195: ok 12828 195: ok 12829 195: ok 12830 195: ok 12831 195: ok 12832 195: ok 12833 195: ok 12834 195: ok 12835 195: ok 12836 195: ok 12837 195: ok 12838 195: ok 12839 195: ok 12840 195: ok 12841 195: ok 12842 195: ok 12843 195: ok 12844 195: ok 12845 195: ok 12846 195: ok 12847 195: ok 12848 195: ok 12849 195: ok 12850 195: ok 12851 195: ok 12852 195: ok 12853 195: ok 12854 195: ok 12855 195: ok 12856 195: ok 12857 195: ok 12858 195: ok 12859 195: ok 12860 195: ok 12861 195: ok 12862 195: ok 12863 195: ok 12864 195: ok 12865 195: ok 12866 195: ok 12867 195: ok 12868 195: ok 12869 195: ok 12870 195: ok 12871 195: ok 12872 195: ok 12873 195: ok 12874 195: ok 12875 195: ok 12876 195: ok 12877 195: ok 12878 195: ok 12879 195: ok 12880 195: ok 12881 195: ok 12882 195: ok 12883 195: ok 12884 195: ok 12885 195: ok 12886 195: ok 12887 195: ok 12888 195: ok 12889 195: ok 12890 195: ok 12891 195: ok 12892 195: ok 12893 195: ok 12894 195: ok 12895 195: ok 12896 195: ok 12897 195: ok 12898 195: ok 12899 195: ok 12900 195: ok 12901 195: ok 12902 195: ok 12903 195: ok 12904 195: ok 12905 195: ok 12906 195: ok 12907 195: ok 12908 195: ok 12909 195: ok 12910 195: ok 12911 195: ok 12912 195: ok 12913 195: ok 12914 195: ok 12915 195: ok 12916 195: ok 12917 195: ok 12918 195: ok 12919 195: ok 12920 195: ok 12921 195: ok 12922 195: ok 12923 195: ok 12924 195: ok 12925 195: ok 12926 195: ok 12927 195: ok 12928 195: ok 12929 195: ok 12930 195: ok 12931 195: ok 12932 195: ok 12933 195: ok 12934 195: ok 12935 195: ok 12936 195: ok 12937 195: ok 12938 195: ok 12939 195: ok 12940 195: ok 12941 195: ok 12942 195: ok 12943 195: ok 12944 195: ok 12945 195: ok 12946 195: ok 12947 195: ok 12948 195: ok 12949 195: ok 12950 195: ok 12951 195: ok 12952 195: ok 12953 195: ok 12954 195: ok 12955 195: ok 12956 195: ok 12957 195: ok 12958 195: ok 12959 195: ok 12960 195: ok 12961 195: ok 12962 195: ok 12963 195: ok 12964 195: ok 12965 195: ok 12966 195: ok 12967 195: ok 12968 195: ok 12969 195: ok 12970 195: ok 12971 195: ok 12972 195: ok 12973 195: ok 12974 195: ok 12975 195: ok 12976 195: ok 12977 195: ok 12978 195: ok 12979 195: ok 12980 195: ok 12981 195: ok 12982 195: ok 12983 195: ok 12984 195: ok 12985 195: ok 12986 195: ok 12987 195: ok 12988 195: ok 12989 195: ok 12990 195: ok 12991 195: ok 12992 195: ok 12993 195: ok 12994 195: ok 12995 195: ok 12996 195: ok 12997 195: ok 12998 195: ok 12999 195: ok 13000 195: ok 13001 195: ok 13002 195: ok 13003 195: ok 13004 195: ok 13005 195: ok 13006 195: ok 13007 195: ok 13008 195: ok 13009 195: ok 13010 195: ok 13011 195: ok 13012 195: ok 13013 195: ok 13014 195: ok 13015 195: ok 13016 195: ok 13017 195: ok 13018 195: ok 13019 195: ok 13020 195: ok 13021 195: ok 13022 195: ok 13023 195: ok 13024 195: ok 13025 195: ok 13026 195: ok 13027 195: ok 13028 195: ok 13029 195: ok 13030 195: ok 13031 195: ok 13032 195: ok 13033 195: ok 13034 195: ok 13035 195: ok 13036 195: ok 13037 195: ok 13038 195: ok 13039 195: ok 13040 195: ok 13041 195: ok 13042 195: ok 13043 195: ok 13044 195: ok 13045 195: ok 13046 195: ok 13047 195: ok 13048 195: ok 13049 195: ok 13050 195: ok 13051 195: ok 13052 195: ok 13053 195: ok 13054 195: ok 13055 195: ok 13056 195: ok 13057 195: ok 13058 195: ok 13059 195: ok 13060 195: ok 13061 195: ok 13062 195: ok 13063 195: ok 13064 195: ok 13065 195: ok 13066 195: ok 13067 195: ok 13068 195: ok 13069 195: ok 13070 195: ok 13071 195: ok 13072 195: ok 13073 195: ok 13074 195: ok 13075 195: ok 13076 195: ok 13077 195: ok 13078 195: ok 13079 195: ok 13080 195: ok 13081 195: ok 13082 195: ok 13083 195: ok 13084 195: ok 13085 195: ok 13086 195: ok 13087 195: ok 13088 195: ok 13089 195: ok 13090 195: ok 13091 195: ok 13092 195: ok 13093 195: ok 13094 195: ok 13095 195: ok 13096 195: ok 13097 195: ok 13098 195: ok 13099 195: ok 13100 195: ok 13101 195: ok 13102 195: ok 13103 195: ok 13104 195: ok 13105 195: ok 13106 195: ok 13107 195: ok 13108 195: ok 13109 195: ok 13110 195: ok 13111 195: ok 13112 195: ok 13113 195: ok 13114 195: ok 13115 195: ok 13116 195: ok 13117 195: ok 13118 195: ok 13119 195: ok 13120 195: ok 13121 195: ok 13122 195: ok 13123 195: ok 13124 195: ok 13125 195: ok 13126 195: ok 13127 195: ok 13128 195: ok 13129 195: ok 13130 195: ok 13131 195: ok 13132 195: ok 13133 195: ok 13134 195: ok 13135 195: ok 13136 195: ok 13137 195: ok 13138 195: ok 13139 195: ok 13140 195: ok 13141 195: ok 13142 195: ok 13143 195: ok 13144 195: ok 13145 195: ok 13146 195: ok 13147 195: ok 13148 195: ok 13149 195: ok 13150 195: ok 13151 195: ok 13152 195: ok 13153 195: ok 13154 195: ok 13155 195: ok 13156 195: ok 13157 195: ok 13158 195: ok 13159 195: ok 13160 195: ok 13161 195: ok 13162 195: ok 13163 195: ok 13164 195: ok 13165 195: ok 13166 195: ok 13167 195: ok 13168 195: ok 13169 195: ok 13170 195: ok 13171 195: ok 13172 195: ok 13173 195: ok 13174 195: ok 13175 195: ok 13176 195: ok 13177 195: ok 13178 195: ok 13179 195: ok 13180 195: ok 13181 195: ok 13182 195: ok 13183 195: ok 13184 195: ok 13185 195: ok 13186 195: ok 13187 195: ok 13188 195: ok 13189 195: ok 13190 195: ok 13191 195: ok 13192 195: ok 13193 195: ok 13194 195: ok 13195 195: ok 13196 195: ok 13197 195: ok 13198 195: ok 13199 195: ok 13200 195: ok 13201 195: ok 13202 195: ok 13203 195: ok 13204 195: ok 13205 195: ok 13206 195: ok 13207 195: ok 13208 195: ok 13209 195: ok 13210 195: ok 13211 195: ok 13212 195: ok 13213 195: ok 13214 195: ok 13215 195: ok 13216 195: ok 13217 195: ok 13218 195: ok 13219 195: ok 13220 195: ok 13221 195: ok 13222 195: ok 13223 195: ok 13224 195: ok 13225 195: ok 13226 195: ok 13227 195: ok 13228 195: ok 13229 195: ok 13230 195: ok 13231 195: ok 13232 195: ok 13233 195: ok 13234 195: ok 13235 195: ok 13236 195: ok 13237 195: ok 13238 195: ok 13239 195: ok 13240 195: ok 13241 195: ok 13242 195: ok 13243 195: ok 13244 195: ok 13245 195: ok 13246 195: ok 13247 195: ok 13248 195: ok 13249 195: ok 13250 195: ok 13251 195: ok 13252 195: ok 13253 195: ok 13254 195: ok 13255 195: ok 13256 195: ok 13257 195: ok 13258 195: ok 13259 195: ok 13260 195: ok 13261 195: ok 13262 195: ok 13263 195: ok 13264 195: ok 13265 195: ok 13266 195: ok 13267 195: ok 13268 195: ok 13269 195: ok 13270 195: ok 13271 195: ok 13272 195: ok 13273 195: ok 13274 195: ok 13275 195: ok 13276 195: ok 13277 195: ok 13278 195: ok 13279 195: ok 13280 195: ok 13281 195: ok 13282 195: ok 13283 195: ok 13284 195: ok 13285 195: ok 13286 195: ok 13287 195: ok 13288 195: ok 13289 195: ok 13290 195: ok 13291 195: ok 13292 195: ok 13293 195: ok 13294 195: ok 13295 195: ok 13296 195: ok 13297 195: ok 13298 195: ok 13299 195: ok 13300 195: ok 13301 195: ok 13302 195: ok 13303 195: ok 13304 195: ok 13305 195: ok 13306 195: ok 13307 195: ok 13308 195: ok 13309 195: ok 13310 195: ok 13311 195: ok 13312 195: ok 13313 195: ok 13314 195: ok 13315 195: ok 13316 195: ok 13317 195: ok 13318 195: ok 13319 195: ok 13320 195: ok 13321 195: ok 13322 195: ok 13323 195: ok 13324 195: ok 13325 195: ok 13326 195: ok 13327 195: ok 13328 195: ok 13329 195: ok 13330 195: ok 13331 195: ok 13332 195: ok 13333 195: ok 13334 195: ok 13335 195: ok 13336 195: ok 13337 195: ok 13338 195: ok 13339 195: ok 13340 195: ok 13341 195: ok 13342 195: ok 13343 195: ok 13344 195: ok 13345 195: ok 13346 195: ok 13347 195: ok 13348 195: ok 13349 195: ok 13350 195: ok 13351 195: ok 13352 195: ok 13353 195: ok 13354 195: ok 13355 195: ok 13356 195: ok 13357 195: ok 13358 195: ok 13359 195: ok 13360 195: ok 13361 195: ok 13362 195: ok 13363 195: ok 13364 195: ok 13365 195: ok 13366 195: ok 13367 195: ok 13368 195: ok 13369 195: ok 13370 195: ok 13371 195: ok 13372 195: ok 13373 195: ok 13374 195: ok 13375 195: ok 13376 195: ok 13377 195: ok 13378 195: ok 13379 195: ok 13380 195: ok 13381 195: ok 13382 195: ok 13383 195: ok 13384 195: ok 13385 195: ok 13386 195: ok 13387 195: ok 13388 195: ok 13389 195: ok 13390 195: ok 13391 195: ok 13392 195: ok 13393 195: ok 13394 195: ok 13395 195: ok 13396 195: ok 13397 195: ok 13398 195: ok 13399 195: ok 13400 195: ok 13401 195: ok 13402 195: ok 13403 195: ok 13404 195: ok 13405 195: ok 13406 195: ok 13407 195: ok 13408 195: ok 13409 195: ok 13410 195: ok 13411 195: ok 13412 195: ok 13413 195: ok 13414 195: ok 13415 195: ok 13416 195: ok 13417 195: ok 13418 195: ok 13419 195: ok 13420 195: ok 13421 195: ok 13422 195: ok 13423 195: ok 13424 195: ok 13425 195: ok 13426 195: ok 13427 195: ok 13428 195: ok 13429 195: ok 13430 195: ok 13431 195: ok 13432 195: ok 13433 195: ok 13434 195: ok 13435 195: ok 13436 195: ok 13437 195: ok 13438 195: ok 13439 195: ok 13440 195: ok 13441 195: ok 13442 195: ok 13443 195: ok 13444 195: ok 13445 195: ok 13446 195: ok 13447 195: ok 13448 195: ok 13449 195: ok 13450 195: ok 13451 195: ok 13452 195: ok 13453 195: ok 13454 195: ok 13455 195: ok 13456 195: ok 13457 195: ok 13458 195: ok 13459 195: ok 13460 195: ok 13461 195: ok 13462 195: ok 13463 195: ok 13464 195: ok 13465 195: ok 13466 195: ok 13467 195: ok 13468 195: ok 13469 195: ok 13470 195: ok 13471 195: ok 13472 195: ok 13473 195: ok 13474 195: ok 13475 195: ok 13476 195: ok 13477 195: ok 13478 195: ok 13479 195: ok 13480 195: ok 13481 195: ok 13482 195: ok 13483 195: ok 13484 195: ok 13485 195: ok 13486 195: ok 13487 195: ok 13488 195: ok 13489 195: ok 13490 195: ok 13491 195: ok 13492 195: ok 13493 195: ok 13494 195: ok 13495 195: ok 13496 195: ok 13497 195: ok 13498 195: ok 13499 195: ok 13500 195: ok 13501 195: ok 13502 195: ok 13503 195: ok 13504 195: ok 13505 195: ok 13506 195: ok 13507 195: ok 13508 195: ok 13509 195: ok 13510 195: ok 13511 195: ok 13512 195: ok 13513 195: ok 13514 195: ok 13515 195: ok 13516 195: ok 13517 195: ok 13518 195: ok 13519 195: ok 13520 195: ok 13521 195: ok 13522 195: ok 13523 195: ok 13524 195: ok 13525 195: ok 13526 195: ok 13527 195: ok 13528 195: ok 13529 195: ok 13530 195: ok 13531 195: ok 13532 195: ok 13533 195: ok 13534 195: ok 13535 195: ok 13536 195: ok 13537 195: ok 13538 195: ok 13539 195: ok 13540 195: ok 13541 195: ok 13542 195: ok 13543 195: ok 13544 195: ok 13545 195: ok 13546 195: ok 13547 195: ok 13548 195: ok 13549 195: ok 13550 195: ok 13551 195: ok 13552 195: ok 13553 195: ok 13554 195: ok 13555 195: ok 13556 195: ok 13557 195: ok 13558 195: ok 13559 195: ok 13560 195: ok 13561 195: ok 13562 195: ok 13563 195: ok 13564 195: ok 13565 195: ok 13566 195: ok 13567 195: ok 13568 195: ok 13569 195: ok 13570 195: ok 13571 195: ok 13572 195: ok 13573 195: ok 13574 195: ok 13575 195: ok 13576 195: ok 13577 195: ok 13578 195: ok 13579 195: ok 13580 195: ok 13581 195: ok 13582 195: ok 13583 195: ok 13584 195: ok 13585 195: ok 13586 195: ok 13587 195: ok 13588 195: ok 13589 195: ok 13590 195: ok 13591 195: ok 13592 195: ok 13593 195: ok 13594 195: ok 13595 195: ok 13596 195: ok 13597 195: ok 13598 195: ok 13599 195: ok 13600 195: ok 13601 195: ok 13602 195: ok 13603 195: ok 13604 195: ok 13605 195: ok 13606 195: ok 13607 195: ok 13608 195: ok 13609 195: ok 13610 195: ok 13611 195: ok 13612 195: ok 13613 195: ok 13614 195: ok 13615 195: ok 13616 195: ok 13617 195: ok 13618 195: ok 13619 195: ok 13620 195: ok 13621 195: ok 13622 195: ok 13623 195: ok 13624 195: ok 13625 195: ok 13626 195: ok 13627 195: ok 13628 195: ok 13629 195: ok 13630 195: ok 13631 195: ok 13632 195: ok 13633 195: ok 13634 195: ok 13635 195: ok 13636 195: ok 13637 195: ok 13638 195: ok 13639 195: ok 13640 195: ok 13641 195: ok 13642 195: ok 13643 195: ok 13644 195: ok 13645 195: ok 13646 195: ok 13647 195: ok 13648 195: ok 13649 195: ok 13650 195: ok 13651 195: ok 13652 195: ok 13653 195: ok 13654 195: ok 13655 195: ok 13656 195: ok 13657 195: ok 13658 195: ok 13659 195: ok 13660 195: ok 13661 195: ok 13662 195: ok 13663 195: ok 13664 195: ok 13665 195: ok 13666 195: ok 13667 195: ok 13668 195: ok 13669 195: ok 13670 195: ok 13671 195: ok 13672 195: ok 13673 195: ok 13674 195: ok 13675 195: ok 13676 195: ok 13677 195: ok 13678 195: ok 13679 195: ok 13680 195: ok 13681 195: ok 13682 195: ok 13683 195: ok 13684 195: ok 13685 195: ok 13686 195: ok 13687 195: ok 13688 195: ok 13689 195: ok 13690 195: ok 13691 195: ok 13692 195: ok 13693 195: ok 13694 195: ok 13695 195: ok 13696 195: ok 13697 195: ok 13698 195: ok 13699 195: ok 13700 195: ok 13701 195: ok 13702 195: ok 13703 195: ok 13704 195: ok 13705 195: ok 13706 195: ok 13707 195: ok 13708 195: ok 13709 195: ok 13710 195: ok 13711 195: ok 13712 195: ok 13713 195: ok 13714 195: ok 13715 195: ok 13716 195: ok 13717 195: ok 13718 195: ok 13719 195: ok 13720 195: ok 13721 195: ok 13722 195: ok 13723 195: ok 13724 195: ok 13725 195: ok 13726 195: ok 13727 195: ok 13728 195: ok 13729 195: ok 13730 195: ok 13731 195: ok 13732 195: ok 13733 195: ok 13734 195: ok 13735 195: ok 13736 195: ok 13737 195: ok 13738 195: ok 13739 195: ok 13740 195: ok 13741 195: ok 13742 195: ok 13743 195: ok 13744 195: ok 13745 195: ok 13746 195: ok 13747 195: ok 13748 195: ok 13749 195: ok 13750 195: ok 13751 195: ok 13752 195: ok 13753 195: ok 13754 195: ok 13755 195: ok 13756 195: ok 13757 195: ok 13758 195: ok 13759 195: ok 13760 195: ok 13761 195: ok 13762 195: ok 13763 195: ok 13764 195: ok 13765 195: ok 13766 195: ok 13767 195: ok 13768 195: ok 13769 195: ok 13770 195: ok 13771 195: ok 13772 195: ok 13773 195: ok 13774 195: ok 13775 195: ok 13776 195: ok 13777 195: ok 13778 195: ok 13779 195: ok 13780 195: ok 13781 195: ok 13782 195: ok 13783 195: ok 13784 195: ok 13785 195: ok 13786 195: ok 13787 195: ok 13788 195: ok 13789 195: ok 13790 195: ok 13791 195: ok 13792 195: ok 13793 195: ok 13794 195: ok 13795 195: ok 13796 195: ok 13797 195: ok 13798 195: ok 13799 195: ok 13800 195: ok 13801 195: ok 13802 195: ok 13803 195: ok 13804 195: ok 13805 195: ok 13806 195: ok 13807 195: ok 13808 195: ok 13809 195: ok 13810 195: ok 13811 195: ok 13812 195: ok 13813 195: ok 13814 195: ok 13815 195: ok 13816 195: ok 13817 195: ok 13818 195: ok 13819 195: ok 13820 195: ok 13821 195: ok 13822 195: ok 13823 195: ok 13824 195: ok 13825 195: ok 13826 195: ok 13827 195: ok 13828 195: ok 13829 195: ok 13830 195: ok 13831 195: ok 13832 195: ok 13833 195: ok 13834 195: ok 13835 195: ok 13836 195: ok 13837 195: ok 13838 195: ok 13839 195: ok 13840 195: ok 13841 195: ok 13842 195: ok 13843 195: ok 13844 195: ok 13845 195: ok 13846 195: ok 13847 195: ok 13848 195: ok 13849 195: ok 13850 195: ok 13851 195: ok 13852 195: ok 13853 195: ok 13854 195: ok 13855 195: ok 13856 195: ok 13857 195: ok 13858 195: ok 13859 195: ok 13860 195: ok 13861 195: ok 13862 195: ok 13863 195: ok 13864 195: ok 13865 195: ok 13866 195: ok 13867 195: ok 13868 195: ok 13869 195: ok 13870 195: ok 13871 195: ok 13872 195: ok 13873 195: ok 13874 195: ok 13875 195: ok 13876 195: ok 13877 195: ok 13878 195: ok 13879 195: ok 13880 195: ok 13881 195: ok 13882 195: ok 13883 195: ok 13884 195: ok 13885 195: ok 13886 195: ok 13887 195: ok 13888 195: ok 13889 195: ok 13890 195: ok 13891 195: ok 13892 195: ok 13893 195: ok 13894 195: ok 13895 195: ok 13896 195: ok 13897 195: ok 13898 195: ok 13899 195: ok 13900 195: ok 13901 195: ok 13902 195: ok 13903 195: ok 13904 195: ok 13905 195: ok 13906 195: ok 13907 195: ok 13908 195: ok 13909 195: ok 13910 195: ok 13911 195: ok 13912 195: ok 13913 195: ok 13914 195: ok 13915 195: ok 13916 195: ok 13917 195: ok 13918 195: ok 13919 195: ok 13920 195: ok 13921 195: ok 13922 195: ok 13923 195: ok 13924 195: ok 13925 195: ok 13926 195: ok 13927 195: ok 13928 195: ok 13929 195: ok 13930 195: ok 13931 195: ok 13932 195: ok 13933 195: ok 13934 195: ok 13935 195: ok 13936 195: ok 13937 195: ok 13938 195: ok 13939 195: ok 13940 195: ok 13941 195: ok 13942 195: ok 13943 195: ok 13944 195: ok 13945 195: ok 13946 195: ok 13947 195: ok 13948 195: ok 13949 195: ok 13950 195: ok 13951 195: ok 13952 195: ok 13953 195: ok 13954 195: ok 13955 195: ok 13956 195: ok 13957 195: ok 13958 195: ok 13959 195: ok 13960 195: ok 13961 195: ok 13962 195: ok 13963 195: ok 13964 195: ok 13965 195: ok 13966 195: ok 13967 195: ok 13968 195: ok 13969 195: ok 13970 195: ok 13971 195: ok 13972 195: ok 13973 195: ok 13974 195: ok 13975 195: ok 13976 195: ok 13977 195: ok 13978 195: ok 13979 195: ok 13980 195: ok 13981 195: ok 13982 195: ok 13983 195: ok 13984 195: ok 13985 195: ok 13986 195: ok 13987 195: ok 13988 195: ok 13989 195: ok 13990 195: ok 13991 195: ok 13992 195: ok 13993 195: ok 13994 195: ok 13995 195: ok 13996 195: ok 13997 195: ok 13998 195: ok 13999 195: ok 14000 195: # math: passed testArithmeticOperators 195: # math: entering testDistancesAnglesOrthogonality 195: ok 14001 195: ok 14002 195: ok 14003 195: ok 14004 195: ok 14005 195: ok 14006 195: ok 14007 195: ok 14008 195: ok 14009 195: ok 14010 195: ok 14011 195: ok 14012 195: ok 14013 195: ok 14014 195: ok 14015 195: ok 14016 195: ok 14017 195: ok 14018 195: ok 14019 195: ok 14020 195: ok 14021 195: ok 14022 195: ok 14023 195: ok 14024 195: ok 14025 195: ok 14026 195: ok 14027 195: ok 14028 195: ok 14029 195: ok 14030 195: ok 14031 195: ok 14032 195: ok 14033 195: ok 14034 195: ok 14035 195: ok 14036 195: ok 14037 195: ok 14038 195: ok 14039 195: ok 14040 195: ok 14041 195: ok 14042 195: ok 14043 195: ok 14044 195: ok 14045 195: ok 14046 195: ok 14047 195: ok 14048 195: ok 14049 195: ok 14050 195: ok 14051 195: ok 14052 195: ok 14053 195: ok 14054 195: ok 14055 195: ok 14056 195: ok 14057 195: ok 14058 195: ok 14059 195: ok 14060 195: ok 14061 195: ok 14062 195: ok 14063 195: ok 14064 195: ok 14065 195: ok 14066 195: ok 14067 195: ok 14068 195: ok 14069 195: ok 14070 195: ok 14071 195: ok 14072 195: ok 14073 195: ok 14074 195: ok 14075 195: ok 14076 195: ok 14077 195: ok 14078 195: ok 14079 195: ok 14080 195: ok 14081 195: ok 14082 195: ok 14083 195: ok 14084 195: ok 14085 195: ok 14086 195: ok 14087 195: ok 14088 195: ok 14089 195: ok 14090 195: ok 14091 195: ok 14092 195: ok 14093 195: ok 14094 195: ok 14095 195: ok 14096 195: ok 14097 195: ok 14098 195: ok 14099 195: ok 14100 195: ok 14101 195: ok 14102 195: ok 14103 195: ok 14104 195: ok 14105 195: ok 14106 195: ok 14107 195: ok 14108 195: ok 14109 195: ok 14110 195: ok 14111 195: ok 14112 195: ok 14113 195: ok 14114 195: ok 14115 195: ok 14116 195: ok 14117 195: ok 14118 195: ok 14119 195: ok 14120 195: ok 14121 195: ok 14122 195: ok 14123 195: ok 14124 195: ok 14125 195: ok 14126 195: ok 14127 195: ok 14128 195: ok 14129 195: ok 14130 195: ok 14131 195: ok 14132 195: ok 14133 195: ok 14134 195: ok 14135 195: ok 14136 195: ok 14137 195: ok 14138 195: ok 14139 195: ok 14140 195: ok 14141 195: ok 14142 195: ok 14143 195: ok 14144 195: ok 14145 195: ok 14146 195: ok 14147 195: ok 14148 195: ok 14149 195: ok 14150 195: ok 14151 195: ok 14152 195: ok 14153 195: ok 14154 195: ok 14155 195: ok 14156 195: ok 14157 195: ok 14158 195: ok 14159 195: ok 14160 195: ok 14161 195: ok 14162 195: ok 14163 195: ok 14164 195: ok 14165 195: ok 14166 195: ok 14167 195: ok 14168 195: ok 14169 195: ok 14170 195: ok 14171 195: ok 14172 195: ok 14173 195: ok 14174 195: ok 14175 195: ok 14176 195: ok 14177 195: ok 14178 195: ok 14179 195: ok 14180 195: ok 14181 195: ok 14182 195: ok 14183 195: ok 14184 195: ok 14185 195: ok 14186 195: ok 14187 195: ok 14188 195: ok 14189 195: ok 14190 195: ok 14191 195: ok 14192 195: ok 14193 195: ok 14194 195: ok 14195 195: ok 14196 195: ok 14197 195: ok 14198 195: ok 14199 195: ok 14200 195: ok 14201 195: ok 14202 195: ok 14203 195: ok 14204 195: ok 14205 195: ok 14206 195: ok 14207 195: ok 14208 195: ok 14209 195: ok 14210 195: ok 14211 195: ok 14212 195: ok 14213 195: ok 14214 195: ok 14215 195: ok 14216 195: ok 14217 195: ok 14218 195: ok 14219 195: ok 14220 195: ok 14221 195: ok 14222 195: ok 14223 195: ok 14224 195: ok 14225 195: ok 14226 195: ok 14227 195: ok 14228 195: ok 14229 195: ok 14230 195: ok 14231 195: ok 14232 195: ok 14233 195: ok 14234 195: ok 14235 195: ok 14236 195: ok 14237 195: ok 14238 195: ok 14239 195: ok 14240 195: ok 14241 195: ok 14242 195: ok 14243 195: ok 14244 195: ok 14245 195: ok 14246 195: ok 14247 195: ok 14248 195: ok 14249 195: ok 14250 195: ok 14251 195: ok 14252 195: ok 14253 195: ok 14254 195: ok 14255 195: ok 14256 195: ok 14257 195: ok 14258 195: ok 14259 195: ok 14260 195: ok 14261 195: ok 14262 195: ok 14263 195: ok 14264 195: ok 14265 195: ok 14266 195: ok 14267 195: ok 14268 195: ok 14269 195: ok 14270 195: ok 14271 195: ok 14272 195: ok 14273 195: ok 14274 195: ok 14275 195: ok 14276 195: ok 14277 195: ok 14278 195: ok 14279 195: ok 14280 195: ok 14281 195: ok 14282 195: ok 14283 195: ok 14284 195: ok 14285 195: ok 14286 195: ok 14287 195: ok 14288 195: ok 14289 195: ok 14290 195: ok 14291 195: ok 14292 195: ok 14293 195: ok 14294 195: ok 14295 195: ok 14296 195: ok 14297 195: ok 14298 195: ok 14299 195: ok 14300 195: ok 14301 195: ok 14302 195: ok 14303 195: ok 14304 195: ok 14305 195: ok 14306 195: ok 14307 195: ok 14308 195: ok 14309 195: ok 14310 195: ok 14311 195: ok 14312 195: ok 14313 195: ok 14314 195: ok 14315 195: ok 14316 195: ok 14317 195: ok 14318 195: ok 14319 195: ok 14320 195: ok 14321 195: ok 14322 195: ok 14323 195: ok 14324 195: ok 14325 195: ok 14326 195: ok 14327 195: ok 14328 195: ok 14329 195: ok 14330 195: ok 14331 195: ok 14332 195: ok 14333 195: ok 14334 195: ok 14335 195: ok 14336 195: ok 14337 195: ok 14338 195: ok 14339 195: ok 14340 195: ok 14341 195: ok 14342 195: ok 14343 195: ok 14344 195: ok 14345 195: ok 14346 195: ok 14347 195: ok 14348 195: ok 14349 195: ok 14350 195: ok 14351 195: ok 14352 195: ok 14353 195: ok 14354 195: ok 14355 195: ok 14356 195: ok 14357 195: ok 14358 195: ok 14359 195: ok 14360 195: ok 14361 195: ok 14362 195: ok 14363 195: ok 14364 195: ok 14365 195: ok 14366 195: ok 14367 195: ok 14368 195: ok 14369 195: ok 14370 195: ok 14371 195: ok 14372 195: ok 14373 195: ok 14374 195: ok 14375 195: ok 14376 195: ok 14377 195: ok 14378 195: ok 14379 195: ok 14380 195: ok 14381 195: ok 14382 195: ok 14383 195: ok 14384 195: ok 14385 195: ok 14386 195: ok 14387 195: ok 14388 195: ok 14389 195: ok 14390 195: ok 14391 195: ok 14392 195: ok 14393 195: ok 14394 195: ok 14395 195: ok 14396 195: ok 14397 195: ok 14398 195: ok 14399 195: ok 14400 195: ok 14401 195: ok 14402 195: ok 14403 195: ok 14404 195: ok 14405 195: ok 14406 195: ok 14407 195: ok 14408 195: ok 14409 195: ok 14410 195: ok 14411 195: ok 14412 195: ok 14413 195: ok 14414 195: ok 14415 195: ok 14416 195: ok 14417 195: ok 14418 195: ok 14419 195: ok 14420 195: ok 14421 195: ok 14422 195: ok 14423 195: ok 14424 195: ok 14425 195: ok 14426 195: ok 14427 195: ok 14428 195: ok 14429 195: ok 14430 195: ok 14431 195: ok 14432 195: ok 14433 195: ok 14434 195: ok 14435 195: ok 14436 195: ok 14437 195: ok 14438 195: ok 14439 195: ok 14440 195: ok 14441 195: ok 14442 195: ok 14443 195: ok 14444 195: ok 14445 195: ok 14446 195: ok 14447 195: ok 14448 195: ok 14449 195: ok 14450 195: ok 14451 195: ok 14452 195: ok 14453 195: ok 14454 195: ok 14455 195: ok 14456 195: ok 14457 195: ok 14458 195: ok 14459 195: ok 14460 195: ok 14461 195: ok 14462 195: ok 14463 195: ok 14464 195: ok 14465 195: ok 14466 195: ok 14467 195: ok 14468 195: ok 14469 195: ok 14470 195: ok 14471 195: ok 14472 195: ok 14473 195: ok 14474 195: ok 14475 195: ok 14476 195: ok 14477 195: ok 14478 195: ok 14479 195: ok 14480 195: ok 14481 195: ok 14482 195: ok 14483 195: ok 14484 195: ok 14485 195: ok 14486 195: ok 14487 195: ok 14488 195: ok 14489 195: ok 14490 195: ok 14491 195: ok 14492 195: ok 14493 195: ok 14494 195: ok 14495 195: ok 14496 195: ok 14497 195: ok 14498 195: ok 14499 195: ok 14500 195: ok 14501 195: ok 14502 195: ok 14503 195: ok 14504 195: ok 14505 195: ok 14506 195: ok 14507 195: ok 14508 195: ok 14509 195: ok 14510 195: ok 14511 195: ok 14512 195: ok 14513 195: ok 14514 195: ok 14515 195: ok 14516 195: ok 14517 195: ok 14518 195: ok 14519 195: ok 14520 195: ok 14521 195: ok 14522 195: ok 14523 195: ok 14524 195: ok 14525 195: ok 14526 195: ok 14527 195: ok 14528 195: ok 14529 195: ok 14530 195: ok 14531 195: ok 14532 195: ok 14533 195: ok 14534 195: ok 14535 195: ok 14536 195: ok 14537 195: ok 14538 195: ok 14539 195: ok 14540 195: ok 14541 195: ok 14542 195: ok 14543 195: ok 14544 195: ok 14545 195: ok 14546 195: ok 14547 195: ok 14548 195: ok 14549 195: ok 14550 195: ok 14551 195: ok 14552 195: ok 14553 195: ok 14554 195: ok 14555 195: ok 14556 195: ok 14557 195: ok 14558 195: ok 14559 195: ok 14560 195: ok 14561 195: ok 14562 195: ok 14563 195: ok 14564 195: ok 14565 195: ok 14566 195: ok 14567 195: ok 14568 195: ok 14569 195: ok 14570 195: ok 14571 195: ok 14572 195: ok 14573 195: ok 14574 195: ok 14575 195: ok 14576 195: ok 14577 195: ok 14578 195: ok 14579 195: ok 14580 195: ok 14581 195: ok 14582 195: ok 14583 195: ok 14584 195: ok 14585 195: ok 14586 195: ok 14587 195: ok 14588 195: ok 14589 195: ok 14590 195: ok 14591 195: ok 14592 195: ok 14593 195: ok 14594 195: ok 14595 195: ok 14596 195: ok 14597 195: ok 14598 195: ok 14599 195: ok 14600 195: ok 14601 195: ok 14602 195: ok 14603 195: ok 14604 195: ok 14605 195: ok 14606 195: ok 14607 195: ok 14608 195: ok 14609 195: ok 14610 195: ok 14611 195: ok 14612 195: ok 14613 195: ok 14614 195: ok 14615 195: ok 14616 195: ok 14617 195: ok 14618 195: ok 14619 195: ok 14620 195: ok 14621 195: ok 14622 195: ok 14623 195: ok 14624 195: ok 14625 195: ok 14626 195: ok 14627 195: ok 14628 195: ok 14629 195: ok 14630 195: ok 14631 195: ok 14632 195: ok 14633 195: ok 14634 195: ok 14635 195: ok 14636 195: ok 14637 195: ok 14638 195: ok 14639 195: ok 14640 195: ok 14641 195: ok 14642 195: ok 14643 195: ok 14644 195: ok 14645 195: ok 14646 195: ok 14647 195: ok 14648 195: ok 14649 195: ok 14650 195: ok 14651 195: ok 14652 195: ok 14653 195: ok 14654 195: ok 14655 195: ok 14656 195: ok 14657 195: ok 14658 195: ok 14659 195: ok 14660 195: ok 14661 195: ok 14662 195: ok 14663 195: ok 14664 195: ok 14665 195: ok 14666 195: ok 14667 195: ok 14668 195: ok 14669 195: ok 14670 195: ok 14671 195: ok 14672 195: ok 14673 195: ok 14674 195: ok 14675 195: ok 14676 195: ok 14677 195: ok 14678 195: ok 14679 195: ok 14680 195: ok 14681 195: ok 14682 195: ok 14683 195: ok 14684 195: ok 14685 195: ok 14686 195: ok 14687 195: ok 14688 195: ok 14689 195: ok 14690 195: ok 14691 195: ok 14692 195: ok 14693 195: ok 14694 195: ok 14695 195: ok 14696 195: ok 14697 195: ok 14698 195: ok 14699 195: ok 14700 195: ok 14701 195: ok 14702 195: ok 14703 195: ok 14704 195: ok 14705 195: ok 14706 195: ok 14707 195: ok 14708 195: ok 14709 195: ok 14710 195: ok 14711 195: ok 14712 195: ok 14713 195: ok 14714 195: ok 14715 195: ok 14716 195: ok 14717 195: ok 14718 195: ok 14719 195: ok 14720 195: ok 14721 195: ok 14722 195: ok 14723 195: ok 14724 195: ok 14725 195: ok 14726 195: ok 14727 195: ok 14728 195: ok 14729 195: ok 14730 195: ok 14731 195: ok 14732 195: ok 14733 195: ok 14734 195: ok 14735 195: ok 14736 195: ok 14737 195: ok 14738 195: ok 14739 195: ok 14740 195: ok 14741 195: ok 14742 195: ok 14743 195: ok 14744 195: ok 14745 195: ok 14746 195: ok 14747 195: ok 14748 195: ok 14749 195: ok 14750 195: ok 14751 195: ok 14752 195: ok 14753 195: ok 14754 195: ok 14755 195: ok 14756 195: ok 14757 195: ok 14758 195: ok 14759 195: ok 14760 195: ok 14761 195: ok 14762 195: ok 14763 195: ok 14764 195: ok 14765 195: ok 14766 195: ok 14767 195: ok 14768 195: ok 14769 195: ok 14770 195: ok 14771 195: ok 14772 195: ok 14773 195: ok 14774 195: ok 14775 195: ok 14776 195: ok 14777 195: ok 14778 195: ok 14779 195: ok 14780 195: ok 14781 195: ok 14782 195: ok 14783 195: ok 14784 195: ok 14785 195: ok 14786 195: ok 14787 195: ok 14788 195: ok 14789 195: ok 14790 195: ok 14791 195: ok 14792 195: ok 14793 195: ok 14794 195: ok 14795 195: ok 14796 195: ok 14797 195: ok 14798 195: ok 14799 195: ok 14800 195: ok 14801 195: ok 14802 195: ok 14803 195: ok 14804 195: ok 14805 195: ok 14806 195: ok 14807 195: ok 14808 195: ok 14809 195: ok 14810 195: ok 14811 195: ok 14812 195: ok 14813 195: ok 14814 195: ok 14815 195: ok 14816 195: ok 14817 195: ok 14818 195: ok 14819 195: ok 14820 195: ok 14821 195: ok 14822 195: ok 14823 195: ok 14824 195: ok 14825 195: ok 14826 195: ok 14827 195: ok 14828 195: ok 14829 195: ok 14830 195: ok 14831 195: ok 14832 195: ok 14833 195: ok 14834 195: ok 14835 195: ok 14836 195: ok 14837 195: ok 14838 195: ok 14839 195: ok 14840 195: ok 14841 195: ok 14842 195: ok 14843 195: ok 14844 195: ok 14845 195: ok 14846 195: ok 14847 195: ok 14848 195: ok 14849 195: ok 14850 195: ok 14851 195: ok 14852 195: ok 14853 195: ok 14854 195: ok 14855 195: ok 14856 195: ok 14857 195: ok 14858 195: ok 14859 195: ok 14860 195: ok 14861 195: ok 14862 195: ok 14863 195: ok 14864 195: ok 14865 195: ok 14866 195: ok 14867 195: ok 14868 195: ok 14869 195: ok 14870 195: ok 14871 195: ok 14872 195: ok 14873 195: ok 14874 195: ok 14875 195: ok 14876 195: ok 14877 195: ok 14878 195: ok 14879 195: ok 14880 195: ok 14881 195: ok 14882 195: ok 14883 195: ok 14884 195: ok 14885 195: ok 14886 195: ok 14887 195: ok 14888 195: ok 14889 195: ok 14890 195: ok 14891 195: ok 14892 195: ok 14893 195: ok 14894 195: ok 14895 195: ok 14896 195: ok 14897 195: ok 14898 195: ok 14899 195: ok 14900 195: ok 14901 195: ok 14902 195: ok 14903 195: ok 14904 195: ok 14905 195: ok 14906 195: ok 14907 195: ok 14908 195: ok 14909 195: ok 14910 195: ok 14911 195: ok 14912 195: ok 14913 195: ok 14914 195: ok 14915 195: ok 14916 195: ok 14917 195: ok 14918 195: ok 14919 195: ok 14920 195: ok 14921 195: ok 14922 195: ok 14923 195: ok 14924 195: ok 14925 195: ok 14926 195: ok 14927 195: ok 14928 195: ok 14929 195: ok 14930 195: ok 14931 195: ok 14932 195: ok 14933 195: ok 14934 195: ok 14935 195: ok 14936 195: ok 14937 195: ok 14938 195: ok 14939 195: ok 14940 195: ok 14941 195: ok 14942 195: ok 14943 195: ok 14944 195: ok 14945 195: ok 14946 195: ok 14947 195: ok 14948 195: ok 14949 195: ok 14950 195: ok 14951 195: ok 14952 195: ok 14953 195: ok 14954 195: ok 14955 195: ok 14956 195: ok 14957 195: ok 14958 195: ok 14959 195: ok 14960 195: ok 14961 195: ok 14962 195: ok 14963 195: ok 14964 195: ok 14965 195: ok 14966 195: ok 14967 195: ok 14968 195: ok 14969 195: ok 14970 195: ok 14971 195: ok 14972 195: ok 14973 195: ok 14974 195: ok 14975 195: ok 14976 195: ok 14977 195: ok 14978 195: ok 14979 195: ok 14980 195: ok 14981 195: ok 14982 195: ok 14983 195: ok 14984 195: ok 14985 195: ok 14986 195: ok 14987 195: ok 14988 195: ok 14989 195: ok 14990 195: ok 14991 195: ok 14992 195: ok 14993 195: ok 14994 195: ok 14995 195: ok 14996 195: ok 14997 195: ok 14998 195: ok 14999 195: ok 15000 195: ok 15001 195: ok 15002 195: ok 15003 195: ok 15004 195: ok 15005 195: ok 15006 195: ok 15007 195: ok 15008 195: ok 15009 195: ok 15010 195: ok 15011 195: ok 15012 195: ok 15013 195: ok 15014 195: ok 15015 195: ok 15016 195: ok 15017 195: ok 15018 195: ok 15019 195: ok 15020 195: ok 15021 195: ok 15022 195: ok 15023 195: ok 15024 195: ok 15025 195: ok 15026 195: ok 15027 195: ok 15028 195: ok 15029 195: ok 15030 195: ok 15031 195: ok 15032 195: ok 15033 195: ok 15034 195: ok 15035 195: ok 15036 195: ok 15037 195: ok 15038 195: ok 15039 195: ok 15040 195: ok 15041 195: ok 15042 195: ok 15043 195: ok 15044 195: ok 15045 195: ok 15046 195: ok 15047 195: ok 15048 195: ok 15049 195: ok 15050 195: ok 15051 195: ok 15052 195: ok 15053 195: ok 15054 195: ok 15055 195: ok 15056 195: ok 15057 195: ok 15058 195: ok 15059 195: ok 15060 195: ok 15061 195: ok 15062 195: ok 15063 195: ok 15064 195: ok 15065 195: ok 15066 195: ok 15067 195: ok 15068 195: ok 15069 195: ok 15070 195: ok 15071 195: ok 15072 195: ok 15073 195: ok 15074 195: ok 15075 195: ok 15076 195: ok 15077 195: ok 15078 195: ok 15079 195: ok 15080 195: ok 15081 195: ok 15082 195: ok 15083 195: ok 15084 195: ok 15085 195: ok 15086 195: ok 15087 195: ok 15088 195: ok 15089 195: ok 15090 195: ok 15091 195: ok 15092 195: ok 15093 195: ok 15094 195: ok 15095 195: ok 15096 195: ok 15097 195: ok 15098 195: ok 15099 195: ok 15100 195: ok 15101 195: ok 15102 195: ok 15103 195: ok 15104 195: ok 15105 195: ok 15106 195: ok 15107 195: ok 15108 195: ok 15109 195: ok 15110 195: ok 15111 195: ok 15112 195: ok 15113 195: ok 15114 195: ok 15115 195: ok 15116 195: ok 15117 195: ok 15118 195: ok 15119 195: ok 15120 195: ok 15121 195: ok 15122 195: ok 15123 195: ok 15124 195: ok 15125 195: ok 15126 195: ok 15127 195: ok 15128 195: ok 15129 195: ok 15130 195: ok 15131 195: ok 15132 195: ok 15133 195: ok 15134 195: ok 15135 195: ok 15136 195: ok 15137 195: ok 15138 195: ok 15139 195: ok 15140 195: ok 15141 195: ok 15142 195: ok 15143 195: ok 15144 195: ok 15145 195: ok 15146 195: ok 15147 195: ok 15148 195: ok 15149 195: ok 15150 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ok 15222 195: ok 15223 195: ok 15224 195: ok 15225 195: ok 15226 195: ok 15227 195: ok 15228 195: ok 15229 195: ok 15230 195: ok 15231 195: ok 15232 195: ok 15233 195: ok 15234 195: ok 15235 195: ok 15236 195: ok 15237 195: ok 15238 195: ok 15239 195: ok 15240 195: ok 15241 195: ok 15242 195: ok 15243 195: ok 15244 195: ok 15245 195: ok 15246 195: ok 15247 195: ok 15248 195: ok 15249 195: ok 15250 195: ok 15251 195: ok 15252 195: ok 15253 195: ok 15254 195: ok 15255 195: ok 15256 195: ok 15257 195: ok 15258 195: ok 15259 195: ok 15260 195: ok 15261 195: ok 15262 195: ok 15263 195: ok 15264 195: ok 15265 195: ok 15266 195: ok 15267 195: ok 15268 195: ok 15269 195: ok 15270 195: ok 15271 195: ok 15272 195: ok 15273 195: ok 15274 195: ok 15275 195: ok 15276 195: ok 15277 195: ok 15278 195: ok 15279 195: ok 15280 195: ok 15281 195: ok 15282 195: ok 15283 195: ok 15284 195: ok 15285 195: ok 15286 195: ok 15287 195: ok 15288 195: ok 15289 195: ok 15290 195: ok 15291 195: ok 15292 195: ok 15293 195: ok 15294 195: ok 15295 195: ok 15296 195: ok 15297 195: ok 15298 195: ok 15299 195: ok 15300 195: ok 15301 195: ok 15302 195: ok 15303 195: ok 15304 195: ok 15305 195: ok 15306 195: ok 15307 195: ok 15308 195: ok 15309 195: ok 15310 195: ok 15311 195: ok 15312 195: ok 15313 195: ok 15314 195: ok 15315 195: ok 15316 195: ok 15317 195: ok 15318 195: ok 15319 195: ok 15320 195: ok 15321 195: ok 15322 195: ok 15323 195: ok 15324 195: ok 15325 195: ok 15326 195: ok 15327 195: ok 15328 195: ok 15329 195: ok 15330 195: ok 15331 195: ok 15332 195: ok 15333 195: ok 15334 195: ok 15335 195: ok 15336 195: ok 15337 195: ok 15338 195: ok 15339 195: ok 15340 195: ok 15341 195: ok 15342 195: ok 15343 195: ok 15344 195: ok 15345 195: ok 15346 195: ok 15347 195: ok 15348 195: ok 15349 195: ok 15350 195: ok 15351 195: ok 15352 195: ok 15353 195: ok 15354 195: ok 15355 195: ok 15356 195: ok 15357 195: ok 15358 195: ok 15359 195: ok 15360 195: ok 15361 195: ok 15362 195: ok 15363 195: ok 15364 195: ok 15365 195: ok 15366 195: ok 15367 195: ok 15368 195: ok 15369 195: ok 15370 195: ok 15371 195: ok 15372 195: ok 15373 195: ok 15374 195: ok 15375 195: ok 15376 195: ok 15377 195: ok 15378 195: ok 15379 195: ok 15380 195: ok 15381 195: ok 15382 195: ok 15383 195: ok 15384 195: ok 15385 195: ok 15386 195: ok 15387 195: ok 15388 195: ok 15389 195: ok 15390 195: ok 15391 195: ok 15392 195: ok 15393 195: ok 15394 195: ok 15395 195: ok 15396 195: ok 15397 195: ok 15398 195: ok 15399 195: ok 15400 195: ok 15401 195: ok 15402 195: ok 15403 195: ok 15404 195: ok 15405 195: ok 15406 195: ok 15407 195: ok 15408 195: ok 15409 195: ok 15410 195: ok 15411 195: ok 15412 195: ok 15413 195: ok 15414 195: ok 15415 195: ok 15416 195: ok 15417 195: ok 15418 195: ok 15419 195: ok 15420 195: ok 15421 195: ok 15422 195: ok 15423 195: ok 15424 195: ok 15425 195: ok 15426 195: ok 15427 195: ok 15428 195: ok 15429 195: ok 15430 195: ok 15431 195: ok 15432 195: ok 15433 195: ok 15434 195: ok 15435 195: ok 15436 195: ok 15437 195: ok 15438 195: ok 15439 195: ok 15440 195: ok 15441 195: ok 15442 195: ok 15443 195: ok 15444 195: ok 15445 195: ok 15446 195: ok 15447 195: ok 15448 195: ok 15449 195: ok 15450 195: ok 15451 195: ok 15452 195: ok 15453 195: ok 15454 195: ok 15455 195: ok 15456 195: ok 15457 195: ok 15458 195: ok 15459 195: ok 15460 195: ok 15461 195: ok 15462 195: ok 15463 195: ok 15464 195: ok 15465 195: ok 15466 195: ok 15467 195: ok 15468 195: ok 15469 195: ok 15470 195: ok 15471 195: ok 15472 195: ok 15473 195: ok 15474 195: ok 15475 195: ok 15476 195: ok 15477 195: ok 15478 195: ok 15479 195: ok 15480 195: ok 15481 195: ok 15482 195: ok 15483 195: ok 15484 195: ok 15485 195: ok 15486 195: ok 15487 195: ok 15488 195: ok 15489 195: ok 15490 195: ok 15491 195: ok 15492 195: ok 15493 195: ok 15494 195: ok 15495 195: ok 15496 195: ok 15497 195: ok 15498 195: ok 15499 195: ok 15500 195: ok 15501 195: ok 15502 195: ok 15503 195: ok 15504 195: ok 15505 195: ok 15506 195: ok 15507 195: ok 15508 195: ok 15509 195: ok 15510 195: ok 15511 195: ok 15512 195: ok 15513 195: ok 15514 195: ok 15515 195: ok 15516 195: ok 15517 195: ok 15518 195: ok 15519 195: ok 15520 195: ok 15521 195: ok 15522 195: ok 15523 195: ok 15524 195: ok 15525 195: ok 15526 195: ok 15527 195: ok 15528 195: ok 15529 195: ok 15530 195: ok 15531 195: ok 15532 195: ok 15533 195: ok 15534 195: ok 15535 195: ok 15536 195: ok 15537 195: ok 15538 195: ok 15539 195: ok 15540 195: ok 15541 195: ok 15542 195: ok 15543 195: ok 15544 195: ok 15545 195: ok 15546 195: ok 15547 195: ok 15548 195: ok 15549 195: ok 15550 195: ok 15551 195: ok 15552 195: ok 15553 195: ok 15554 195: ok 15555 195: ok 15556 195: ok 15557 195: ok 15558 195: ok 15559 195: ok 15560 195: ok 15561 195: ok 15562 195: ok 15563 195: ok 15564 195: ok 15565 195: ok 15566 195: ok 15567 195: ok 15568 195: ok 15569 195: ok 15570 195: ok 15571 195: ok 15572 195: ok 15573 195: ok 15574 195: ok 15575 195: ok 15576 195: ok 15577 195: ok 15578 195: ok 15579 195: ok 15580 195: ok 15581 195: ok 15582 195: ok 15583 195: ok 15584 195: ok 15585 195: ok 15586 195: ok 15587 195: ok 15588 195: ok 15589 195: ok 15590 195: ok 15591 195: ok 15592 195: ok 15593 195: ok 15594 195: ok 15595 195: ok 15596 195: ok 15597 195: ok 15598 195: ok 15599 195: ok 15600 195: ok 15601 195: ok 15602 195: ok 15603 195: ok 15604 195: ok 15605 195: ok 15606 195: ok 15607 195: ok 15608 195: ok 15609 195: ok 15610 195: ok 15611 195: ok 15612 195: ok 15613 195: ok 15614 195: ok 15615 195: ok 15616 195: ok 15617 195: ok 15618 195: ok 15619 195: ok 15620 195: ok 15621 195: ok 15622 195: ok 15623 195: ok 15624 195: ok 15625 195: ok 15626 195: ok 15627 195: ok 15628 195: ok 15629 195: ok 15630 195: ok 15631 195: ok 15632 195: ok 15633 195: ok 15634 195: ok 15635 195: ok 15636 195: ok 15637 195: ok 15638 195: ok 15639 195: ok 15640 195: ok 15641 195: ok 15642 195: ok 15643 195: ok 15644 195: ok 15645 195: ok 15646 195: ok 15647 195: ok 15648 195: ok 15649 195: ok 15650 195: ok 15651 195: ok 15652 195: ok 15653 195: ok 15654 195: ok 15655 195: ok 15656 195: ok 15657 195: ok 15658 195: ok 15659 195: ok 15660 195: ok 15661 195: ok 15662 195: ok 15663 195: ok 15664 195: ok 15665 195: ok 15666 195: ok 15667 195: ok 15668 195: ok 15669 195: ok 15670 195: ok 15671 195: ok 15672 195: ok 15673 195: ok 15674 195: ok 15675 195: ok 15676 195: ok 15677 195: ok 15678 195: ok 15679 195: ok 15680 195: ok 15681 195: ok 15682 195: ok 15683 195: ok 15684 195: ok 15685 195: ok 15686 195: ok 15687 195: ok 15688 195: ok 15689 195: ok 15690 195: ok 15691 195: ok 15692 195: ok 15693 195: ok 15694 195: ok 15695 195: ok 15696 195: ok 15697 195: ok 15698 195: ok 15699 195: ok 15700 195: ok 15701 195: ok 15702 195: ok 15703 195: ok 15704 195: ok 15705 195: ok 15706 195: ok 15707 195: ok 15708 195: ok 15709 195: ok 15710 195: ok 15711 195: ok 15712 195: ok 15713 195: ok 15714 195: ok 15715 195: ok 15716 195: ok 15717 195: ok 15718 195: ok 15719 195: ok 15720 195: ok 15721 195: ok 15722 195: ok 15723 195: ok 15724 195: ok 15725 195: ok 15726 195: ok 15727 195: ok 15728 195: ok 15729 195: ok 15730 195: ok 15731 195: ok 15732 195: ok 15733 195: ok 15734 195: ok 15735 195: ok 15736 195: ok 15737 195: ok 15738 195: ok 15739 195: ok 15740 195: ok 15741 195: ok 15742 195: ok 15743 195: ok 15744 195: ok 15745 195: ok 15746 195: ok 15747 195: ok 15748 195: ok 15749 195: ok 15750 195: ok 15751 195: ok 15752 195: ok 15753 195: ok 15754 195: ok 15755 195: ok 15756 195: ok 15757 195: ok 15758 195: ok 15759 195: ok 15760 195: ok 15761 195: ok 15762 195: ok 15763 195: ok 15764 195: ok 15765 195: ok 15766 195: ok 15767 195: ok 15768 195: ok 15769 195: ok 15770 195: ok 15771 195: ok 15772 195: ok 15773 195: ok 15774 195: ok 15775 195: ok 15776 195: ok 15777 195: ok 15778 195: ok 15779 195: ok 15780 195: ok 15781 195: ok 15782 195: ok 15783 195: ok 15784 195: ok 15785 195: ok 15786 195: ok 15787 195: ok 15788 195: ok 15789 195: ok 15790 195: ok 15791 195: ok 15792 195: ok 15793 195: ok 15794 195: ok 15795 195: ok 15796 195: ok 15797 195: ok 15798 195: ok 15799 195: ok 15800 195: ok 15801 195: ok 15802 195: ok 15803 195: ok 15804 195: ok 15805 195: ok 15806 195: ok 15807 195: ok 15808 195: ok 15809 195: ok 15810 195: ok 15811 195: ok 15812 195: ok 15813 195: ok 15814 195: ok 15815 195: ok 15816 195: ok 15817 195: ok 15818 195: ok 15819 195: ok 15820 195: ok 15821 195: ok 15822 195: ok 15823 195: ok 15824 195: ok 15825 195: ok 15826 195: ok 15827 195: ok 15828 195: ok 15829 195: ok 15830 195: ok 15831 195: ok 15832 195: ok 15833 195: ok 15834 195: ok 15835 195: ok 15836 195: ok 15837 195: ok 15838 195: ok 15839 195: ok 15840 195: ok 15841 195: ok 15842 195: ok 15843 195: ok 15844 195: ok 15845 195: ok 15846 195: ok 15847 195: ok 15848 195: ok 15849 195: ok 15850 195: ok 15851 195: ok 15852 195: ok 15853 195: ok 15854 195: ok 15855 195: ok 15856 195: ok 15857 195: ok 15858 195: ok 15859 195: ok 15860 195: ok 15861 195: ok 15862 195: ok 15863 195: ok 15864 195: ok 15865 195: ok 15866 195: ok 15867 195: ok 15868 195: ok 15869 195: ok 15870 195: ok 15871 195: ok 15872 195: ok 15873 195: ok 15874 195: ok 15875 195: ok 15876 195: ok 15877 195: ok 15878 195: ok 15879 195: ok 15880 195: ok 15881 195: ok 15882 195: ok 15883 195: ok 15884 195: ok 15885 195: ok 15886 195: ok 15887 195: ok 15888 195: ok 15889 195: ok 15890 195: ok 15891 195: ok 15892 195: ok 15893 195: ok 15894 195: ok 15895 195: ok 15896 195: ok 15897 195: ok 15898 195: ok 15899 195: ok 15900 195: ok 15901 195: ok 15902 195: ok 15903 195: ok 15904 195: ok 15905 195: ok 15906 195: ok 15907 195: ok 15908 195: ok 15909 195: ok 15910 195: ok 15911 195: ok 15912 195: ok 15913 195: ok 15914 195: ok 15915 195: ok 15916 195: ok 15917 195: ok 15918 195: ok 15919 195: ok 15920 195: ok 15921 195: ok 15922 195: ok 15923 195: ok 15924 195: ok 15925 195: ok 15926 195: ok 15927 195: ok 15928 195: ok 15929 195: ok 15930 195: ok 15931 195: ok 15932 195: ok 15933 195: ok 15934 195: ok 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ok 16506 195: ok 16507 195: ok 16508 195: ok 16509 195: ok 16510 195: ok 16511 195: ok 16512 195: ok 16513 195: ok 16514 195: ok 16515 195: ok 16516 195: ok 16517 195: ok 16518 195: ok 16519 195: ok 16520 195: ok 16521 195: ok 16522 195: ok 16523 195: ok 16524 195: ok 16525 195: ok 16526 195: ok 16527 195: ok 16528 195: ok 16529 195: ok 16530 195: ok 16531 195: ok 16532 195: ok 16533 195: ok 16534 195: ok 16535 195: ok 16536 195: ok 16537 195: ok 16538 195: ok 16539 195: ok 16540 195: ok 16541 195: ok 16542 195: ok 16543 195: ok 16544 195: ok 16545 195: ok 16546 195: ok 16547 195: ok 16548 195: ok 16549 195: ok 16550 195: ok 16551 195: ok 16552 195: ok 16553 195: ok 16554 195: ok 16555 195: ok 16556 195: ok 16557 195: ok 16558 195: ok 16559 195: ok 16560 195: ok 16561 195: ok 16562 195: ok 16563 195: ok 16564 195: ok 16565 195: ok 16566 195: ok 16567 195: ok 16568 195: ok 16569 195: ok 16570 195: ok 16571 195: ok 16572 195: ok 16573 195: ok 16574 195: ok 16575 195: ok 16576 195: ok 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16791 195: ok 16792 195: ok 16793 195: ok 16794 195: ok 16795 195: ok 16796 195: ok 16797 195: ok 16798 195: ok 16799 195: ok 16800 195: ok 16801 195: ok 16802 195: ok 16803 195: ok 16804 195: ok 16805 195: ok 16806 195: ok 16807 195: ok 16808 195: ok 16809 195: ok 16810 195: ok 16811 195: ok 16812 195: ok 16813 195: ok 16814 195: ok 16815 195: ok 16816 195: ok 16817 195: ok 16818 195: ok 16819 195: ok 16820 195: ok 16821 195: ok 16822 195: ok 16823 195: ok 16824 195: ok 16825 195: ok 16826 195: ok 16827 195: ok 16828 195: ok 16829 195: ok 16830 195: ok 16831 195: ok 16832 195: ok 16833 195: ok 16834 195: ok 16835 195: ok 16836 195: ok 16837 195: ok 16838 195: ok 16839 195: ok 16840 195: ok 16841 195: ok 16842 195: ok 16843 195: ok 16844 195: ok 16845 195: ok 16846 195: ok 16847 195: ok 16848 195: ok 16849 195: ok 16850 195: ok 16851 195: ok 16852 195: ok 16853 195: ok 16854 195: ok 16855 195: ok 16856 195: ok 16857 195: ok 16858 195: ok 16859 195: ok 16860 195: ok 16861 195: ok 16862 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ok 16934 195: ok 16935 195: ok 16936 195: ok 16937 195: ok 16938 195: ok 16939 195: ok 16940 195: ok 16941 195: ok 16942 195: ok 16943 195: ok 16944 195: ok 16945 195: ok 16946 195: ok 16947 195: ok 16948 195: ok 16949 195: ok 16950 195: ok 16951 195: ok 16952 195: ok 16953 195: ok 16954 195: ok 16955 195: ok 16956 195: ok 16957 195: ok 16958 195: ok 16959 195: ok 16960 195: ok 16961 195: ok 16962 195: ok 16963 195: ok 16964 195: ok 16965 195: ok 16966 195: ok 16967 195: ok 16968 195: ok 16969 195: ok 16970 195: ok 16971 195: ok 16972 195: ok 16973 195: ok 16974 195: ok 16975 195: ok 16976 195: ok 16977 195: ok 16978 195: ok 16979 195: ok 16980 195: ok 16981 195: ok 16982 195: ok 16983 195: ok 16984 195: ok 16985 195: ok 16986 195: ok 16987 195: ok 16988 195: ok 16989 195: ok 16990 195: ok 16991 195: ok 16992 195: ok 16993 195: ok 16994 195: ok 16995 195: ok 16996 195: ok 16997 195: ok 16998 195: ok 16999 195: ok 17000 195: ok 17001 195: ok 17002 195: ok 17003 195: ok 17004 195: ok 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ok 17148 195: ok 17149 195: ok 17150 195: ok 17151 195: ok 17152 195: ok 17153 195: ok 17154 195: ok 17155 195: ok 17156 195: ok 17157 195: ok 17158 195: ok 17159 195: ok 17160 195: ok 17161 195: ok 17162 195: ok 17163 195: ok 17164 195: ok 17165 195: ok 17166 195: ok 17167 195: ok 17168 195: ok 17169 195: ok 17170 195: ok 17171 195: ok 17172 195: ok 17173 195: ok 17174 195: ok 17175 195: ok 17176 195: ok 17177 195: ok 17178 195: ok 17179 195: ok 17180 195: ok 17181 195: ok 17182 195: ok 17183 195: ok 17184 195: ok 17185 195: ok 17186 195: ok 17187 195: ok 17188 195: ok 17189 195: ok 17190 195: ok 17191 195: ok 17192 195: ok 17193 195: ok 17194 195: ok 17195 195: ok 17196 195: ok 17197 195: ok 17198 195: ok 17199 195: ok 17200 195: ok 17201 195: ok 17202 195: ok 17203 195: ok 17204 195: ok 17205 195: ok 17206 195: ok 17207 195: ok 17208 195: ok 17209 195: ok 17210 195: ok 17211 195: ok 17212 195: ok 17213 195: ok 17214 195: ok 17215 195: ok 17216 195: ok 17217 195: ok 17218 195: ok 17219 195: ok 17220 195: ok 17221 195: ok 17222 195: ok 17223 195: ok 17224 195: ok 17225 195: ok 17226 195: ok 17227 195: ok 17228 195: ok 17229 195: ok 17230 195: ok 17231 195: ok 17232 195: ok 17233 195: ok 17234 195: ok 17235 195: ok 17236 195: ok 17237 195: ok 17238 195: ok 17239 195: ok 17240 195: ok 17241 195: ok 17242 195: ok 17243 195: ok 17244 195: ok 17245 195: ok 17246 195: ok 17247 195: ok 17248 195: ok 17249 195: ok 17250 195: ok 17251 195: ok 17252 195: ok 17253 195: ok 17254 195: ok 17255 195: ok 17256 195: ok 17257 195: ok 17258 195: ok 17259 195: ok 17260 195: ok 17261 195: ok 17262 195: ok 17263 195: ok 17264 195: ok 17265 195: ok 17266 195: ok 17267 195: ok 17268 195: ok 17269 195: ok 17270 195: ok 17271 195: ok 17272 195: ok 17273 195: ok 17274 195: ok 17275 195: ok 17276 195: ok 17277 195: ok 17278 195: ok 17279 195: ok 17280 195: ok 17281 195: ok 17282 195: ok 17283 195: ok 17284 195: ok 17285 195: ok 17286 195: ok 17287 195: ok 17288 195: ok 17289 195: ok 17290 195: ok 17291 195: ok 17292 195: ok 17293 195: ok 17294 195: ok 17295 195: ok 17296 195: ok 17297 195: ok 17298 195: ok 17299 195: ok 17300 195: ok 17301 195: ok 17302 195: ok 17303 195: ok 17304 195: ok 17305 195: ok 17306 195: ok 17307 195: ok 17308 195: ok 17309 195: ok 17310 195: ok 17311 195: ok 17312 195: ok 17313 195: ok 17314 195: ok 17315 195: ok 17316 195: ok 17317 195: ok 17318 195: ok 17319 195: ok 17320 195: ok 17321 195: ok 17322 195: ok 17323 195: ok 17324 195: ok 17325 195: ok 17326 195: ok 17327 195: ok 17328 195: ok 17329 195: ok 17330 195: ok 17331 195: ok 17332 195: ok 17333 195: ok 17334 195: ok 17335 195: ok 17336 195: ok 17337 195: ok 17338 195: ok 17339 195: ok 17340 195: ok 17341 195: ok 17342 195: ok 17343 195: ok 17344 195: ok 17345 195: ok 17346 195: ok 17347 195: ok 17348 195: ok 17349 195: ok 17350 195: ok 17351 195: ok 17352 195: ok 17353 195: ok 17354 195: ok 17355 195: ok 17356 195: ok 17357 195: ok 17358 195: ok 17359 195: ok 17360 195: ok 17361 195: ok 17362 195: ok 17363 195: ok 17364 195: ok 17365 195: ok 17366 195: ok 17367 195: ok 17368 195: ok 17369 195: ok 17370 195: ok 17371 195: ok 17372 195: ok 17373 195: ok 17374 195: ok 17375 195: ok 17376 195: ok 17377 195: ok 17378 195: ok 17379 195: ok 17380 195: ok 17381 195: ok 17382 195: ok 17383 195: ok 17384 195: ok 17385 195: ok 17386 195: ok 17387 195: ok 17388 195: ok 17389 195: ok 17390 195: ok 17391 195: ok 17392 195: ok 17393 195: ok 17394 195: ok 17395 195: ok 17396 195: ok 17397 195: ok 17398 195: ok 17399 195: ok 17400 195: ok 17401 195: ok 17402 195: ok 17403 195: ok 17404 195: ok 17405 195: ok 17406 195: ok 17407 195: ok 17408 195: ok 17409 195: ok 17410 195: ok 17411 195: ok 17412 195: ok 17413 195: ok 17414 195: ok 17415 195: ok 17416 195: ok 17417 195: ok 17418 195: ok 17419 195: ok 17420 195: ok 17421 195: ok 17422 195: ok 17423 195: ok 17424 195: ok 17425 195: ok 17426 195: ok 17427 195: ok 17428 195: ok 17429 195: ok 17430 195: ok 17431 195: ok 17432 195: ok 17433 195: ok 17434 195: ok 17435 195: ok 17436 195: ok 17437 195: ok 17438 195: ok 17439 195: ok 17440 195: ok 17441 195: ok 17442 195: ok 17443 195: ok 17444 195: ok 17445 195: ok 17446 195: ok 17447 195: ok 17448 195: ok 17449 195: ok 17450 195: ok 17451 195: ok 17452 195: ok 17453 195: ok 17454 195: ok 17455 195: ok 17456 195: ok 17457 195: ok 17458 195: ok 17459 195: ok 17460 195: ok 17461 195: ok 17462 195: ok 17463 195: ok 17464 195: ok 17465 195: ok 17466 195: ok 17467 195: ok 17468 195: ok 17469 195: ok 17470 195: ok 17471 195: ok 17472 195: ok 17473 195: ok 17474 195: ok 17475 195: ok 17476 195: ok 17477 195: ok 17478 195: ok 17479 195: ok 17480 195: ok 17481 195: ok 17482 195: ok 17483 195: ok 17484 195: ok 17485 195: ok 17486 195: ok 17487 195: ok 17488 195: ok 17489 195: ok 17490 195: ok 17491 195: ok 17492 195: ok 17493 195: ok 17494 195: ok 17495 195: ok 17496 195: ok 17497 195: ok 17498 195: ok 17499 195: ok 17500 195: ok 17501 195: ok 17502 195: ok 17503 195: ok 17504 195: ok 17505 195: ok 17506 195: ok 17507 195: ok 17508 195: ok 17509 195: ok 17510 195: ok 17511 195: ok 17512 195: ok 17513 195: ok 17514 195: ok 17515 195: ok 17516 195: ok 17517 195: ok 17518 195: ok 17519 195: ok 17520 195: ok 17521 195: ok 17522 195: ok 17523 195: ok 17524 195: ok 17525 195: ok 17526 195: ok 17527 195: ok 17528 195: ok 17529 195: ok 17530 195: ok 17531 195: ok 17532 195: ok 17533 195: ok 17534 195: ok 17535 195: ok 17536 195: ok 17537 195: ok 17538 195: ok 17539 195: ok 17540 195: ok 17541 195: ok 17542 195: ok 17543 195: ok 17544 195: ok 17545 195: ok 17546 195: ok 17547 195: ok 17548 195: ok 17549 195: ok 17550 195: ok 17551 195: ok 17552 195: ok 17553 195: ok 17554 195: ok 17555 195: ok 17556 195: ok 17557 195: ok 17558 195: ok 17559 195: ok 17560 195: ok 17561 195: ok 17562 195: ok 17563 195: ok 17564 195: ok 17565 195: ok 17566 195: ok 17567 195: ok 17568 195: ok 17569 195: ok 17570 195: ok 17571 195: ok 17572 195: ok 17573 195: ok 17574 195: ok 17575 195: ok 17576 195: ok 17577 195: ok 17578 195: ok 17579 195: ok 17580 195: ok 17581 195: ok 17582 195: ok 17583 195: ok 17584 195: ok 17585 195: ok 17586 195: ok 17587 195: ok 17588 195: ok 17589 195: ok 17590 195: ok 17591 195: ok 17592 195: ok 17593 195: ok 17594 195: ok 17595 195: ok 17596 195: ok 17597 195: ok 17598 195: ok 17599 195: ok 17600 195: ok 17601 195: ok 17602 195: ok 17603 195: ok 17604 195: ok 17605 195: ok 17606 195: ok 17607 195: ok 17608 195: ok 17609 195: ok 17610 195: ok 17611 195: ok 17612 195: ok 17613 195: ok 17614 195: ok 17615 195: ok 17616 195: ok 17617 195: ok 17618 195: ok 17619 195: ok 17620 195: ok 17621 195: ok 17622 195: ok 17623 195: ok 17624 195: ok 17625 195: ok 17626 195: ok 17627 195: ok 17628 195: ok 17629 195: ok 17630 195: ok 17631 195: ok 17632 195: ok 17633 195: ok 17634 195: ok 17635 195: ok 17636 195: ok 17637 195: ok 17638 195: ok 17639 195: ok 17640 178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) 178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) 178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) 178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) 178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) 178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) 178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) 178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) 178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) 178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) 178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) 178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) 178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) 178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) 178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) 178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) 178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) 178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) 178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) 178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) 178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) 178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) 178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) 178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) 178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) 178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) 178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) 178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) 178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) 178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) 178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) 178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) 178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) 178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) 178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) 178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) 178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) 178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) 178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) 178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) 178: ok 2 # gradients 178: ok 3 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) 178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) 178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) 178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) 178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) 178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) 178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) 178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) 178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) 178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) 178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) 178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) 178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) 178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) 178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) 178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) 178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) 178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) 178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) 178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) 178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) 178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) 178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) 178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) 178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) 178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) 178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) 178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) 178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) 178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) 178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) 178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 4 # gradients 178: ok 5 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) 178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) 178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) 178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) 178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) 178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) 178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) 178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) 178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) 178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) 178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) 178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) 178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) 178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) 178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) 178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) 178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) 178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) 178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) 178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) 178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) 178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) 178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) 178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) 178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) 178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) 178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) 178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) 178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) 178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) 178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) 178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) 178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) 178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) 178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) 178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) 178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) 178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) 178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 6 # gradients 178: ok 7 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) 178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) 178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) 178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) 178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) 178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) 178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) 178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) 178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) 178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) 178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) 178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) 178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) 178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) 178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) 178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) 178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) 178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) 178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) 178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) 178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) 178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) 178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) 178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) 178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) 178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) 178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) 178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) 178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) 178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) 178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) 178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 8 # gradients 178: ok 9 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) 178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) 178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) 178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) 178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) 178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) 178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) 178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) 178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) 178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) 178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) 178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) 178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) 178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) 178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) 178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) 178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) 178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) 178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) 178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) 178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) 178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) 178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) 178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) 178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) 178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) 178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) 178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) 178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) 178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) 178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) 178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) 178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) 178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 10 # gradients 178: ok 11 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) 178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) 178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) 178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) 178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) 178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) 178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) 178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) 178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) 178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) 178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) 178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) 178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) 178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) 178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) 178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) 178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) 178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) 178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) 178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) 178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) 178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) 178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) 178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) 178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) 178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) 178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) 178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) 178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) 178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) 178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) 178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) 178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) 178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 12 # gradients 178: ok 13 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) 178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) 178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) 178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) 178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) 178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) 178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) 178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) 178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) 178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) 178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) 178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) 178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) 178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) 178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) 178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) 178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) 178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) 178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) 178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) 178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) 178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) 178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) 178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) 178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) 178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) 178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) 178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) 178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) 178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) 178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) 178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) 178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) 178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) 178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) 178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) 178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) 178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) 178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) 178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) 178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) 178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) 178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) 178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) 178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) 178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) 178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) 178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) 178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) 178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) 178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) 178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) 178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) 178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) 178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) 178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) 178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) 178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) 178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) 178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) 178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) 178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) 178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) 178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) 178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) 178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) 178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) 178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) 178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) 178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) 178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) 178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) 178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) 178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) 178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) 178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) 178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) 178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) 178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) 178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) 178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) 178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) 178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) 178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) 178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) 178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) 178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) 178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) 178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) 178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) 178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) 178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) 178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) 178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) 178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) 178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) 178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) 178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) 178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) 178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) 178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) 178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) 178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) 178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4e_rbz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4f_150.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4g_ncn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4h_ind.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4k_34a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4l_xyd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4m_2ac.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4n_2af.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5k_1rb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5l_7rp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_7ra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_nio.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5o_2mp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5r_mrd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6f_pp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6g_pdd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l8g_dbd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l9w_dhs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbt_t80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbx_ipd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lc8_33p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lca_ump.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcb_tmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcw_shm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld7_u66.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld8_u49.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldc_fmn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lde_fpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldo_snr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldy_cxf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lee_r36.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lel_bh7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lev_cli.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf2_r37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf3_eh5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lgt_bp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhn_aon.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhw_esm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1li4_noc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lij_rpp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljr_gsh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljt_hdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lk7_der.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lkd_bp6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lod_mur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lol_xmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpk_cbb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpp_hds.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpz_cmb.sdf 194: ok 601 194: ok 602 194: ok 603 194: ok 604 194: ok 605 194: ok 606 194: ok 607 194: ok 608 194: ok 609 194: ok 610 194: ok 611 194: ok 612 194: ok 613 194: ok 614 194: ok 615 194: ok 616 194: ok 617 194: ok 618 194: ok 619 194: ok 620 194: ok 621 194: ok 622 194: ok 623 194: ok 624 194: ok 625 194: ok 626 194: ok 627 194: ok 628 194: ok 629 194: ok 630 194: ok 631 194: ok 632 194: ok 633 194: ok 634 194: ok 635 194: ok 636 194: ok 637 194: ok 638 194: ok 639 194: ok 640 194: ok 641 194: ok 642 194: ok 643 194: ok 644 194: ok 645 194: ok 646 194: ok 647 194: ok 648 194: ok 649 194: ok 650 194: ok 651 194: ok 652 194: ok 653 194: ok 654 194: ok 655 194: ok 656 194: ok 657 194: ok 658 194: ok 659 194: ok 660 194: ok 661 194: ok 662 194: ok 663 194: ok 664 194: ok 665 194: ok 666 194: ok 667 194: ok 668 194: ok 669 194: ok 670 194: ok 671 194: ok 672 194: ok 673 194: ok 674 194: ok 675 194: ok 676 194: ok 677 194: ok 678 194: ok 679 194: ok 680 194: ok 681 194: ok 682 194: ok 683 194: ok 684 194: ok 685 194: ok 686 194: ok 687 194: ok 688 194: ok 689 194: ok 690 194: ok 691 194: ok 692 194: ok 693 194: ok 694 194: ok 695 194: ok 696 194: ok 697 194: ok 698 194: ok 699 194: ok 700 194: ok 701 194: ok 702 194: ok 703 194: ok 704 194: ok 705 194: ok 706 194: ok 707 194: ok 708 194: ok 709 194: ok 710 194: ok 711 194: ok 712 194: ok 713 194: ok 714 194: ok 715 194: ok 716 194: ok 717 194: ok 718 194: ok 719 194: ok 720 194: 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194: ok 888 194: ok 889 194: ok 890 194: ok 891 194: ok 892 194: ok 893 194: ok 894 194: ok 895 194: ok 896 194: ok 897 194: ok 898 194: ok 899 194: ok 900 194: ok 901 194: ok 902 194: ok 903 194: ok 904 194: ok 905 194: ok 906 194: ok 907 194: ok 908 194: ok 909 194: ok 910 194: ok 911 194: ok 912 194: ok 913 194: ok 914 194: ok 915 194: ok 916 194: ok 917 194: ok 918 194: ok 919 194: ok 920 194: ok 921 194: ok 922 194: ok 923 194: ok 924 194: ok 925 194: ok 926 194: ok 927 194: ok 928 194: ok 929 194: ok 930 194: ok 931 194: ok 932 194: ok 933 194: ok 934 194: ok 935 194: ok 936 194: ok 937 194: ok 938 194: ok 939 194: ok 940 194: ok 941 194: ok 942 194: ok 943 194: ok 944 194: ok 945 194: ok 946 194: ok 947 194: ok 948 194: ok 949 194: ok 950 194: ok 951 194: ok 952 194: ok 953 194: ok 954 194: ok 955 194: ok 956 194: ok 957 194: ok 958 194: ok 959 194: ok 960 194: ok 961 194: ok 962 194: ok 963 194: ok 964 194: ok 965 194: ok 966 194: ok 967 194: ok 968 194: ok 969 194: ok 970 194: ok 971 194: ok 972 194: ok 973 194: ok 974 194: ok 975 194: ok 976 194: ok 977 194: ok 978 194: ok 979 194: ok 980 194: ok 981 194: ok 982 194: ok 983 194: ok 984 194: ok 985 194: ok 986 194: ok 987 194: ok 988 194: ok 989 194: ok 990 194: ok 991 194: ok 992 194: ok 993 194: ok 994 194: ok 995 194: ok 996 194: ok 997 194: ok 998 194: ok 999 194: ok 1000 194: ok 1001 194: ok 1002 194: ok 1003 194: ok 1004 194: ok 1005 194: ok 1006 194: ok 1007 194: ok 1008 194: ok 1009 194: ok 1010 194: ok 1011 194: ok 1012 194: ok 1013 194: ok 1014 194: ok 1015 194: ok 1016 194: ok 1017 194: ok 1018 194: ok 1019 194: ok 1020 194: ok 1021 194: ok 1022 194: ok 1023 194: ok 1024 194: ok 1025 194: ok 1026 194: ok 1027 194: ok 1028 194: ok 1029 194: ok 1030 194: ok 1031 194: ok 1032 194: ok 1033 194: ok 1034 194: ok 1035 194: ok 1036 194: ok 1037 194: ok 1038 194: ok 1039 194: ok 1040 194: ok 1041 194: ok 1042 194: ok 1043 194: ok 1044 194: ok 1045 194: ok 1046 194: ok 1047 194: ok 1048 194: ok 1049 194: ok 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1127 194: ok 1128 194: ok 1129 194: ok 1130 194: ok 1131 194: ok 1132 194: ok 1133 194: ok 1134 194: ok 1135 194: ok 1136 194: ok 1137 194: ok 1138 194: ok 1139 194: ok 1140 194: ok 1141 194: ok 1142 194: ok 1143 194: ok 1144 194: ok 1145 194: ok 1146 194: ok 1147 194: ok 1148 194: ok 1149 194: ok 1150 194: ok 1151 194: ok 1152 194: ok 1153 194: ok 1154 194: ok 1155 194: ok 1156 194: ok 1157 194: ok 1158 194: ok 1159 194: ok 1160 194: ok 1161 194: ok 1162 194: ok 1163 194: ok 1164 194: ok 1165 194: ok 1166 194: ok 1167 194: ok 1168 194: ok 1169 194: ok 1170 194: ok 1171 194: ok 1172 194: ok 1173 194: ok 1174 194: ok 1175 194: ok 1176 194: ok 1177 194: ok 1178 194: ok 1179 194: ok 1180 194: ok 1181 194: ok 1182 194: ok 1183 194: ok 1184 194: ok 1185 194: ok 1186 194: ok 1187 194: ok 1188 194: ok 1189 194: ok 1190 194: ok 1191 194: ok 1192 194: ok 1193 194: ok 1194 194: ok 1195 194: ok 1196 194: ok 1197 194: ok 1198 194: ok 1199 194: ok 1200 194: ok 1201 194: ok 1202 194: ok 1203 194: ok 1204 194: ok 1205 194: ok 1206 194: ok 1207 194: ok 1208 194: ok 1209 194: ok 1210 194: ok 1211 194: ok 1212 194: ok 1213 194: ok 1214 194: ok 1215 194: ok 1216 194: ok 1217 194: ok 1218 194: ok 1219 194: ok 1220 194: ok 1221 194: ok 1222 194: ok 1223 194: ok 1224 194: ok 1225 194: ok 1226 194: ok 1227 194: ok 1228 194: ok 1229 194: ok 1230 194: ok 1231 194: ok 1232 194: ok 1233 194: ok 1234 194: ok 1235 194: ok 1236 194: ok 1237 194: ok 1238 194: ok 1239 194: ok 1240 194: ok 1241 194: ok 1242 194: ok 1243 194: ok 1244 194: ok 1245 194: ok 1246 194: ok 1247 194: ok 1248 194: ok 1249 194: ok 1250 194: ok 1251 194: ok 1252 194: ok 1253 194: ok 1254 194: ok 1255 194: ok 1256 194: ok 1257 194: ok 1258 194: ok 1259 194: ok 1260 194: ok 1261 194: ok 1262 194: ok 1263 194: ok 1264 194: ok 1265 194: ok 1266 194: ok 1267 194: ok 1268 194: ok 1269 194: ok 1270 194: ok 1271 194: ok 1272 194: ok 1273 194: ok 1274 194: ok 1275 194: ok 1276 194: ok 1277 194: ok 1278 194: ok 1279 194: ok 1280 194: ok 1281 194: ok 1282 194: ok 1283 194: ok 1284 194: ok 1285 194: ok 1286 194: ok 1287 194: ok 1288 194: ok 1289 194: ok 1290 194: ok 1291 194: ok 1292 194: ok 1293 194: ok 1294 194: ok 1295 194: ok 1296 194: ok 1297 194: ok 1298 194: ok 1299 194: ok 1300 194: ok 1301 194: ok 1302 194: ok 1303 194: ok 1304 194: ok 1305 194: ok 1306 194: ok 1307 194: ok 1308 194: ok 1309 194: ok 1310 194: ok 1311 194: ok 1312 194: ok 1313 194: ok 1314 194: ok 1315 194: ok 1316 194: ok 1317 194: ok 1318 194: ok 1319 194: ok 1320 194: ok 1321 194: ok 1322 194: ok 1323 194: ok 1324 194: ok 1325 194: ok 1326 194: ok 1327 194: ok 1328 194: ok 1329 194: ok 1330 194: ok 1331 194: ok 1332 194: ok 1333 194: ok 1334 194: ok 1335 194: ok 1336 194: ok 1337 194: ok 1338 194: ok 1339 194: ok 1340 194: ok 1341 194: ok 1342 194: ok 1343 194: ok 1344 194: ok 1345 194: ok 1346 194: ok 1347 194: ok 1348 194: ok 1349 194: ok 1350 194: ok 1351 194: ok 1352 194: ok 1353 194: ok 1354 194: ok 1355 194: ok 1356 194: ok 1357 194: ok 1358 194: ok 1359 194: ok 1360 194: ok 1361 194: ok 1362 194: ok 1363 194: ok 1364 194: ok 1365 194: ok 1366 194: ok 1367 194: ok 1368 194: ok 1369 194: ok 1370 194: ok 1371 194: ok 1372 194: ok 1373 194: ok 1374 194: ok 1375 194: ok 1376 194: ok 1377 194: ok 1378 194: ok 1379 194: ok 1380 194: ok 1381 194: ok 1382 194: ok 1383 194: ok 1384 194: ok 1385 194: ok 1386 194: ok 1387 194: ok 1388 194: ok 1389 194: ok 1390 194: ok 1391 194: ok 1392 194: ok 1393 194: ok 1394 194: ok 1395 194: ok 1396 194: ok 1397 194: ok 1398 194: ok 1399 194: ok 1400 194: ok 1401 194: ok 1402 194: ok 1403 194: ok 1404 194: ok 1405 194: ok 1406 194: ok 1407 194: ok 1408 194: ok 1409 194: ok 1410 194: ok 1411 194: ok 1412 194: ok 1413 194: ok 1414 194: ok 1415 194: ok 1416 194: ok 1417 194: ok 1418 194: ok 1419 194: ok 1420 194: ok 1421 194: ok 1422 194: ok 1423 194: ok 1424 194: ok 1425 194: ok 1426 194: ok 1427 194: ok 1428 194: ok 1429 194: ok 1430 194: ok 1431 194: ok 1432 194: ok 1433 194: ok 1434 194: ok 1435 194: ok 1436 194: ok 1437 194: ok 1438 194: ok 1439 194: ok 1440 194: ok 1441 194: ok 1442 194: ok 1443 194: ok 1444 194: ok 1445 194: ok 1446 194: ok 1447 194: ok 1448 194: ok 1449 194: ok 1450 194: ok 1451 194: ok 1452 194: ok 1453 194: ok 1454 194: ok 1455 194: ok 1456 194: ok 1457 194: ok 1458 194: ok 1459 194: ok 1460 194: ok 1461 194: ok 1462 194: ok 1463 194: ok 1464 194: ok 1465 194: ok 1466 194: ok 1467 194: ok 1468 194: ok 1469 194: ok 1470 194: ok 1471 194: ok 1472 194: ok 1473 194: ok 1474 194: ok 1475 194: ok 1476 194: ok 1477 194: ok 1478 194: ok 1479 194: ok 1480 194: ok 1481 194: ok 1482 194: ok 1483 194: ok 1484 194: ok 1485 194: ok 1486 194: ok 1487 194: ok 1488 194: ok 1489 194: ok 1490 194: ok 1491 194: ok 1492 194: ok 1493 194: ok 1494 194: ok 1495 194: ok 1496 194: ok 1497 194: ok 1498 194: ok 1499 194: ok 1500 194: ok 1501 194: ok 1502 194: ok 1503 194: ok 1504 194: ok 1505 194: ok 1506 194: ok 1507 194: ok 1508 194: ok 1509 194: ok 1510 194: ok 1511 194: ok 1512 194: ok 1513 194: ok 1514 194: ok 1515 194: ok 1516 194: ok 1517 194: ok 1518 194: ok 1519 194: ok 1520 194: ok 1521 194: ok 1522 194: ok 1523 194: ok 1524 194: ok 1525 194: ok 1526 194: ok 1527 194: ok 1528 194: ok 1529 194: ok 1530 194: ok 1531 194: ok 1532 194: ok 1533 194: ok 1534 194: ok 1535 194: ok 1536 194: ok 1537 194: ok 1538 194: ok 1539 194: ok 1540 194: ok 1541 194: ok 1542 194: ok 1543 194: ok 1544 194: ok 1545 194: ok 1546 194: ok 1547 194: ok 1548 194: ok 1549 194: ok 1550 194: ok 1551 194: ok 1552 194: ok 1553 194: ok 1554 194: ok 1555 194: ok 1556 194: ok 1557 194: ok 1558 194: ok 1559 194: ok 1560 194: ok 1561 194: ok 1562 194: ok 1563 194: ok 1564 194: ok 1565 194: ok 1566 194: ok 1567 194: ok 1568 194: ok 1569 194: ok 1570 194: ok 1571 194: ok 1572 194: ok 1573 194: ok 1574 194: ok 1575 194: ok 1576 194: ok 1577 194: ok 1578 194: ok 1579 194: ok 1580 194: ok 1581 194: ok 1582 194: ok 1583 194: ok 1584 194: ok 1585 194: ok 1586 194: ok 1587 194: ok 1588 194: ok 1589 194: ok 1590 194: ok 1591 194: ok 1592 194: ok 1593 194: ok 1594 194: ok 1595 194: ok 1596 194: ok 1597 194: ok 1598 194: ok 1599 194: ok 1600 194: ok 1601 194: ok 1602 194: ok 1603 194: ok 1604 194: ok 1605 194: ok 1606 194: ok 1607 194: ok 1608 194: ok 1609 194: ok 1610 194: ok 1611 194: ok 1612 194: ok 1613 194: ok 1614 194: ok 1615 194: ok 1616 194: ok 1617 194: ok 1618 194: ok 1619 194: ok 1620 194: ok 1621 194: ok 1622 194: ok 1623 194: ok 1624 194: ok 1625 194: ok 1626 194: ok 1627 194: ok 1628 194: ok 1629 194: ok 1630 194: ok 1631 194: ok 1632 194: ok 1633 194: ok 1634 194: ok 1635 194: ok 1636 194: ok 1637 194: ok 1638 194: ok 1639 194: ok 1640 194: ok 1641 194: ok 1642 194: ok 1643 194: ok 1644 194: ok 1645 194: ok 1646 194: ok 1647 194: ok 1648 194: ok 1649 194: ok 1650 194: ok 1651 194: ok 1652 194: ok 1653 194: ok 1654 194: ok 1655 194: ok 1656 194: ok 1657 194: ok 1658 194: ok 1659 194: ok 1660 194: ok 1661 194: ok 1662 194: ok 1663 194: ok 1664 194: ok 1665 194: ok 1666 194: ok 1667 194: ok 1668 194: ok 1669 194: ok 1670 194: ok 1671 194: ok 1672 194: ok 1673 194: ok 1674 194: ok 1675 194: ok 1676 194: ok 1677 194: ok 1678 194: ok 1679 194: ok 1680 194: ok 1681 194: ok 1682 194: ok 1683 194: ok 1684 194: ok 1685 194: ok 1686 194: ok 1687 194: ok 1688 194: ok 1689 194: ok 1690 194: ok 1691 194: ok 1692 194: ok 1693 194: ok 1694 194: ok 1695 194: ok 1696 194: ok 1697 194: ok 1698 194: ok 1699 194: ok 1700 194: ok 1701 194: ok 1702 194: ok 1703 194: ok 1704 194: ok 1705 194: ok 1706 194: ok 1707 194: ok 1708 194: ok 1709 194: ok 1710 194: ok 1711 194: ok 1712 194: ok 1713 194: ok 1714 194: ok 1715 194: ok 1716 194: ok 1717 194: ok 1718 194: ok 1719 194: ok 1720 194: ok 1721 194: ok 1722 194: ok 1723 194: ok 1724 194: ok 1725 194: ok 1726 194: ok 1727 194: ok 1728 194: ok 1729 194: ok 1730 194: ok 1731 194: ok 1732 194: ok 1733 194: ok 1734 194: ok 1735 194: ok 1736 194: ok 1737 194: ok 1738 194: ok 1739 194: ok 1740 194: ok 1741 194: ok 1742 194: ok 1743 194: ok 1744 194: ok 1745 194: ok 1746 194: ok 1747 194: ok 1748 194: ok 1749 194: ok 1750 194: ok 1751 194: ok 1752 194: ok 1753 194: ok 1754 194: ok 1755 194: ok 1756 194: ok 1757 194: ok 1758 194: ok 1759 194: ok 1760 194: ok 1761 194: ok 1762 194: ok 1763 194: ok 1764 194: ok 1765 194: ok 1766 194: ok 1767 194: ok 1768 194: ok 1769 194: ok 1770 194: ok 1771 194: ok 1772 194: ok 1773 194: ok 1774 194: ok 1775 194: ok 1776 194: ok 1777 194: ok 1778 194: ok 1779 194: ok 1780 194: ok 1781 194: ok 1782 194: ok 1783 194: ok 1784 194: ok 1785 194: ok 1786 194: ok 1787 194: ok 1788 194: ok 1789 194: ok 1790 194: ok 1791 194: ok 1792 194: ok 1793 194: ok 1794 194: ok 1795 194: ok 1796 194: ok 1797 194: ok 1798 194: ok 1799 194: ok 1800 194: ok 1801 194: ok 1802 194: ok 1803 194: ok 1804 194: ok 1805 194: ok 1806 194: ok 1807 194: ok 1808 194: ok 1809 194: ok 1810 194: ok 1811 194: ok 1812 194: ok 1813 194: ok 1814 194: ok 1815 194: ok 1816 194: ok 1817 194: ok 1818 194: ok 1819 194: ok 1820 194: ok 1821 194: ok 1822 194: ok 1823 194: ok 1824 194: ok 1825 194: ok 1826 194: ok 1827 194: ok 1828 194: ok 1829 194: ok 1830 194: ok 1831 194: ok 1832 194: ok 1833 194: ok 1834 194: ok 1835 194: ok 1836 194: ok 1837 194: ok 1838 194: ok 1839 194: ok 1840 194: ok 1841 194: ok 1842 194: ok 1843 194: ok 1844 194: ok 1845 194: ok 1846 194: ok 1847 194: ok 1848 194: ok 1849 194: ok 1850 194: ok 1851 194: ok 1852 194: ok 1853 194: ok 1854 194: ok 1855 194: ok 1856 194: ok 1857 194: ok 1858 194: ok 1859 194: ok 1860 194: ok 1861 194: ok 1862 194: ok 1863 194: ok 1864 194: ok 1865 194: ok 1866 194: ok 1867 194: ok 1868 194: ok 1869 194: ok 1870 194: ok 1871 194: ok 1872 194: ok 1873 194: ok 1874 194: ok 1875 194: ok 1876 194: ok 1877 194: ok 1878 194: ok 1879 194: ok 1880 194: ok 1881 194: ok 1882 194: ok 1883 194: ok 1884 194: ok 1885 194: ok 1886 194: ok 1887 194: ok 1888 194: ok 1889 194: ok 1890 194: ok 1891 194: ok 1892 194: ok 1893 194: ok 1894 194: ok 1895 194: ok 1896 194: ok 1897 194: ok 1898 194: ok 1899 194: ok 1900 194: ok 1901 194: ok 1902 194: ok 1903 194: ok 1904 194: ok 1905 194: ok 1906 194: ok 1907 194: ok 1908 194: ok 1909 194: ok 1910 194: ok 1911 194: ok 1912 194: ok 1913 194: ok 1914 194: ok 1915 194: ok 1916 194: ok 1917 194: ok 1918 194: ok 1919 194: ok 1920 194: ok 1921 194: ok 1922 194: ok 1923 194: ok 1924 194: ok 1925 194: ok 1926 194: ok 1927 194: ok 1928 194: ok 1929 194: ok 1930 194: ok 1931 194: ok 1932 194: ok 1933 194: ok 1934 194: ok 1935 194: ok 1936 194: ok 1937 194: ok 1938 194: ok 1939 194: ok 1940 194: ok 1941 194: ok 1942 194: ok 1943 194: ok 1944 194: ok 1945 194: ok 1946 194: ok 1947 194: ok 1948 194: ok 1949 194: ok 1950 194: ok 1951 194: ok 1952 194: ok 1953 194: ok 1954 194: ok 1955 194: ok 1956 194: ok 1957 194: ok 1958 194: ok 1959 194: ok 1960 194: ok 1961 194: ok 1962 194: ok 1963 194: ok 1964 194: ok 1965 194: ok 1966 194: ok 1967 194: ok 1968 194: ok 1969 194: ok 1970 194: ok 1971 194: ok 1972 194: ok 1973 194: ok 1974 194: ok 1975 194: ok 1976 194: ok 1977 194: ok 1978 194: ok 1979 194: ok 1980 194: ok 1981 194: ok 1982 194: ok 1983 194: ok 1984 194: ok 1985 194: ok 1986 194: ok 1987 194: ok 1988 194: ok 1989 194: ok 1990 194: ok 1991 194: ok 1992 194: ok 1993 194: ok 1994 194: ok 1995 194: ok 1996 194: ok 1997 194: ok 1998 194: ok 1999 194: ok 2000 194: ok 2001 194: ok 2002 194: ok 2003 194: ok 2004 194: ok 2005 194: ok 2006 194: ok 2007 194: ok 2008 194: ok 2009 194: ok 2010 194: ok 2011 194: ok 2012 194: ok 2013 194: ok 2014 194: ok 2015 194: ok 2016 194: ok 2017 194: ok 2018 194: ok 2019 194: ok 2020 194: ok 2021 194: ok 2022 194: ok 2023 194: ok 2024 194: ok 2025 194: ok 2026 194: ok 2027 194: ok 2028 194: ok 2029 194: ok 2030 194: ok 2031 194: ok 2032 194: ok 2033 194: ok 2034 194: ok 2035 194: ok 2036 194: ok 2037 194: ok 2038 194: ok 2039 194: ok 2040 194: ok 2041 194: ok 2042 194: ok 2043 194: ok 2044 194: ok 2045 194: ok 2046 194: ok 2047 194: ok 2048 194: ok 2049 194: ok 2050 194: ok 2051 194: ok 2052 194: ok 2053 194: ok 2054 194: ok 2055 194: ok 2056 194: ok 2057 194: ok 2058 194: ok 2059 194: ok 2060 194: ok 2061 194: ok 2062 194: ok 2063 194: ok 2064 194: ok 2065 194: ok 2066 194: ok 2067 194: ok 2068 194: ok 2069 194: ok 2070 194: ok 2071 194: ok 2072 194: ok 2073 194: ok 2074 194: ok 2075 194: ok 2076 194: ok 2077 194: ok 2078 194: ok 2079 194: ok 2080 194: ok 2081 194: ok 2082 194: ok 2083 194: ok 2084 194: ok 2085 194: ok 2086 194: ok 2087 194: ok 2088 194: ok 2089 194: ok 2090 194: ok 2091 194: ok 2092 194: ok 2093 194: ok 2094 194: ok 2095 194: ok 2096 194: ok 2097 194: ok 2098 194: ok 2099 194: ok 2100 194: ok 2101 194: ok 2102 194: ok 2103 194: ok 2104 194: ok 2105 194: ok 2106 194: ok 2107 194: ok 2108 194: ok 2109 194: ok 2110 194: ok 2111 194: ok 2112 194: ok 2113 194: ok 2114 194: ok 2115 194: ok 2116 194: ok 2117 194: ok 2118 194: ok 2119 194: ok 2120 194: ok 2121 194: ok 2122 194: ok 2123 194: ok 2124 194: ok 2125 194: ok 2126 194: ok 2127 194: ok 2128 194: ok 2129 194: ok 2130 194: ok 2131 194: ok 2132 194: ok 2133 194: ok 2134 194: ok 2135 194: ok 2136 194: ok 2137 194: ok 2138 194: ok 2139 194: ok 2140 194: ok 2141 194: ok 2142 194: ok 2143 194: ok 2144 194: ok 2145 194: ok 2146 194: ok 2147 194: ok 2148 194: ok 2149 194: ok 2150 194: ok 2151 194: ok 2152 194: ok 2153 194: ok 2154 194: ok 2155 194: ok 2156 194: ok 2157 194: ok 2158 194: ok 2159 194: ok 2160 194: ok 2161 194: ok 2162 194: ok 2163 194: ok 2164 194: ok 2165 194: ok 2166 194: ok 2167 194: ok 2168 194: ok 2169 194: ok 2170 194: ok 2171 194: ok 2172 194: ok 2173 194: ok 2174 194: ok 2175 194: ok 2176 194: ok 2177 194: ok 2178 194: ok 2179 194: ok 2180 194: ok 2181 194: ok 2182 194: ok 2183 194: ok 2184 194: ok 2185 194: ok 2186 194: ok 2187 194: ok 2188 194: ok 2189 194: ok 2190 194: ok 2191 194: ok 2192 194: ok 2193 194: ok 2194 194: ok 2195 194: ok 2196 194: ok 2197 194: ok 2198 194: ok 2199 194: ok 2200 194: ok 2201 194: ok 2202 194: ok 2203 194: ok 2204 194: ok 2205 194: ok 2206 194: ok 2207 194: ok 2208 194: ok 2209 194: ok 2210 194: ok 2211 194: ok 2212 194: ok 2213 194: ok 2214 194: ok 2215 194: ok 2216 194: ok 2217 194: ok 2218 194: ok 2219 194: ok 2220 194: ok 2221 194: ok 2222 194: ok 2223 194: ok 2224 194: ok 2225 194: ok 2226 194: ok 2227 194: ok 2228 194: ok 2229 194: ok 2230 194: ok 2231 194: ok 2232 194: ok 2233 194: ok 2234 194: ok 2235 194: ok 2236 194: ok 2237 194: ok 2238 194: ok 2239 194: ok 2240 194: ok 2241 194: ok 2242 194: ok 2243 194: ok 2244 194: ok 2245 194: ok 2246 194: ok 2247 194: ok 2248 194: ok 2249 194: ok 2250 194: ok 2251 194: ok 2252 194: ok 2253 194: ok 2254 194: ok 2255 194: ok 2256 194: ok 2257 194: ok 2258 194: ok 2259 194: ok 2260 194: ok 2261 194: ok 2262 194: ok 2263 194: ok 2264 194: ok 2265 194: ok 2266 194: ok 2267 194: ok 2268 194: ok 2269 194: ok 2270 194: ok 2271 194: ok 2272 194: ok 2273 194: ok 2274 194: ok 2275 194: ok 2276 194: ok 2277 194: ok 2278 194: ok 2279 194: ok 2280 194: ok 2281 194: ok 2282 194: ok 2283 194: ok 2284 194: ok 2285 194: ok 2286 194: ok 2287 194: ok 2288 194: ok 2289 194: ok 2290 194: ok 2291 194: ok 2292 194: ok 2293 194: ok 2294 194: ok 2295 194: ok 2296 194: ok 2297 194: ok 2298 194: ok 2299 194: ok 2300 194: ok 2301 194: ok 2302 194: ok 2303 194: ok 2304 194: ok 2305 194: ok 2306 194: ok 2307 194: ok 2308 194: ok 2309 194: ok 2310 194: ok 2311 194: ok 2312 194: ok 2313 194: ok 2314 194: ok 2315 194: ok 2316 194: ok 2317 194: ok 2318 194: ok 2319 194: ok 2320 194: ok 2321 194: ok 2322 194: ok 2323 194: ok 2324 194: ok 2325 194: ok 2326 194: ok 2327 194: ok 2328 194: ok 2329 194: ok 2330 194: ok 2331 194: ok 2332 194: ok 2333 194: ok 2334 194: ok 2335 194: ok 2336 194: ok 2337 194: ok 2338 194: ok 2339 194: ok 2340 194: ok 2341 194: ok 2342 194: ok 2343 194: ok 2344 194: ok 2345 194: ok 2346 194: ok 2347 194: ok 2348 194: ok 2349 194: ok 2350 194: ok 2351 194: ok 2352 194: ok 2353 194: ok 2354 194: ok 2355 194: ok 2356 194: ok 2357 194: ok 2358 194: ok 2359 194: ok 2360 194: ok 2361 194: ok 2362 194: ok 2363 194: ok 2364 194: ok 2365 194: ok 2366 194: ok 2367 194: ok 2368 194: ok 2369 194: ok 2370 194: ok 2371 194: ok 2372 194: ok 2373 194: ok 2374 194: ok 2375 194: ok 2376 194: ok 2377 194: ok 2378 194: ok 2379 194: ok 2380 194: ok 2381 194: ok 2382 194: ok 2383 194: ok 2384 194: ok 2385 194: ok 2386 194: ok 2387 194: ok 2388 194: ok 2389 194: ok 2390 194: ok 2391 194: ok 2392 194: ok 2393 194: ok 2394 194: ok 2395 194: ok 2396 194: ok 2397 194: ok 2398 194: ok 2399 194: ok 2400 194: ok 2401 194: ok 2402 194: ok 2403 194: ok 2404 194: ok 2405 194: ok 2406 194: ok 2407 194: ok 2408 194: ok 2409 194: ok 2410 194: ok 2411 194: ok 2412 194: ok 2413 194: ok 2414 194: ok 2415 194: ok 2416 194: ok 2417 194: ok 2418 194: ok 2419 194: ok 2420 194: ok 2421 194: ok 2422 194: ok 2423 194: ok 2424 194: ok 2425 194: ok 2426 194: ok 2427 194: ok 2428 194: ok 2429 194: ok 2430 194: ok 2431 194: ok 2432 194: ok 2433 194: ok 2434 194: ok 2435 194: ok 2436 194: ok 2437 194: ok 2438 194: ok 2439 194: ok 2440 194: ok 2441 194: ok 2442 194: ok 2443 194: ok 2444 194: ok 2445 194: ok 2446 194: ok 2447 194: ok 2448 194: ok 2449 194: ok 2450 194: ok 2451 194: ok 2452 194: ok 2453 194: ok 2454 194: ok 2455 194: ok 2456 194: ok 2457 194: ok 2458 194: ok 2459 194: ok 2460 194: ok 2461 194: ok 2462 194: ok 2463 194: ok 2464 194: ok 2465 194: ok 2466 194: ok 2467 194: ok 2468 194: ok 2469 194: ok 2470 194: ok 2471 194: ok 2472 194: ok 2473 194: ok 2474 194: ok 2475 194: ok 2476 194: ok 2477 194: ok 2478 194: ok 2479 194: ok 2480 194: ok 2481 194: ok 2482 194: ok 2483 194: ok 2484 194: ok 2485 194: ok 2486 194: ok 2487 194: ok 2488 194: ok 2489 194: ok 2490 194: ok 2491 194: ok 2492 194: ok 2493 194: ok 2494 194: ok 2495 194: ok 2496 194: ok 2497 194: ok 2498 194: ok 2499 194: ok 2500 194: ok 2501 194: ok 2502 194: ok 2503 194: ok 2504 194: ok 2505 194: ok 2506 194: ok 2507 194: ok 2508 194: ok 2509 194: ok 2510 194: ok 2511 194: ok 2512 194: ok 2513 194: ok 2514 194: ok 2515 194: ok 2516 194: ok 2517 194: ok 2518 194: ok 2519 194: ok 2520 194: ok 2521 194: ok 2522 194: ok 2523 194: ok 2524 194: ok 2525 194: ok 2526 194: ok 2527 194: ok 2528 194: ok 2529 194: ok 2530 194: ok 2531 194: ok 2532 194: ok 2533 194: ok 2534 194: ok 2535 194: ok 2536 194: ok 2537 194: ok 2538 194: ok 2539 194: ok 2540 194: ok 2541 194: ok 2542 194: ok 2543 194: ok 2544 194: ok 2545 194: ok 2546 194: ok 2547 194: ok 2548 194: ok 2549 194: ok 2550 194: ok 2551 194: ok 2552 194: ok 2553 194: ok 2554 194: ok 2555 194: ok 2556 194: ok 2557 194: ok 2558 194: ok 2559 194: ok 2560 194: ok 2561 194: ok 2562 194: ok 2563 194: ok 2564 194: ok 2565 194: ok 2566 194: ok 2567 194: ok 2568 194: ok 2569 194: ok 2570 194: ok 2571 194: ok 2572 194: ok 2573 194: ok 2574 194: ok 2575 194: ok 2576 194: ok 2577 194: ok 2578 194: ok 2579 194: ok 2580 194: ok 2581 194: ok 2582 194: ok 2583 194: ok 2584 194: ok 2585 194: ok 2586 194: ok 2587 194: ok 2588 194: ok 2589 194: ok 2590 194: ok 2591 194: ok 2592 194: ok 2593 194: ok 2594 194: ok 2595 194: ok 2596 194: ok 2597 194: ok 2598 194: ok 2599 194: ok 2600 194: ok 2601 194: ok 2602 194: ok 2603 194: ok 2604 194: ok 2605 194: ok 2606 194: ok 2607 194: ok 2608 194: ok 2609 194: ok 2610 194: ok 2611 194: ok 2612 194: ok 2613 194: ok 2614 194: ok 2615 194: ok 2616 194: ok 2617 194: ok 2618 194: ok 2619 194: ok 2620 194: ok 2621 194: ok 2622 194: ok 2623 194: ok 2624 194: ok 2625 194: ok 2626 194: ok 2627 194: ok 2628 194: ok 2629 194: ok 2630 194: ok 2631 194: ok 2632 194: ok 2633 194: ok 2634 194: ok 2635 194: ok 2636 194: ok 2637 194: ok 2638 194: ok 2639 194: ok 2640 194: ok 2641 194: ok 2642 194: ok 2643 194: ok 2644 194: ok 2645 194: ok 2646 194: ok 2647 194: ok 2648 194: ok 2649 194: ok 2650 194: ok 2651 194: ok 2652 194: ok 2653 194: ok 2654 194: ok 2655 194: ok 2656 194: ok 2657 194: ok 2658 194: ok 2659 194: ok 2660 194: ok 2661 194: ok 2662 194: ok 2663 194: ok 2664 194: ok 2665 194: ok 2666 194: ok 2667 194: ok 2668 194: ok 2669 194: ok 2670 194: ok 2671 194: ok 2672 194: ok 2673 194: ok 2674 194: ok 2675 194: ok 2676 194: ok 2677 194: ok 2678 194: ok 2679 194: ok 2680 194: ok 2681 194: ok 2682 194: ok 2683 194: ok 2684 194: ok 2685 194: ok 2686 194: ok 2687 194: ok 2688 194: ok 2689 194: ok 2690 194: ok 2691 194: ok 2692 194: ok 2693 194: ok 2694 194: ok 2695 194: ok 2696 194: ok 2697 194: ok 2698 194: ok 2699 194: ok 2700 194: ok 2701 194: ok 2702 194: ok 2703 194: ok 2704 194: ok 2705 194: ok 2706 194: ok 2707 194: ok 2708 194: ok 2709 194: ok 2710 194: ok 2711 194: ok 2712 194: ok 2713 194: ok 2714 194: ok 2715 194: ok 2716 194: ok 2717 194: ok 2718 194: ok 2719 194: ok 2720 194: ok 2721 194: ok 2722 194: ok 2723 194: ok 2724 194: ok 2725 194: ok 2726 194: ok 2727 194: ok 2728 194: ok 2729 194: ok 2730 194: ok 2731 194: ok 2732 194: ok 2733 194: ok 2734 194: ok 2735 194: ok 2736 194: ok 2737 194: ok 2738 194: ok 2739 194: ok 2740 194: ok 2741 194: ok 2742 194: ok 2743 194: ok 2744 194: ok 2745 194: ok 2746 194: ok 2747 194: ok 2748 194: ok 2749 194: ok 2750 194: ok 2751 194: ok 2752 194: ok 2753 194: ok 2754 194: ok 2755 194: ok 2756 194: ok 2757 194: ok 2758 194: ok 2759 194: ok 2760 194: ok 2761 194: ok 2762 194: ok 2763 194: ok 2764 194: ok 2765 194: ok 2766 194: ok 2767 194: ok 2768 194: ok 2769 194: ok 2770 194: ok 2771 194: ok 2772 194: ok 2773 194: ok 2774 194: ok 2775 194: ok 2776 194: ok 2777 194: ok 2778 194: ok 2779 194: ok 2780 194: ok 2781 194: ok 2782 194: ok 2783 194: ok 2784 194: ok 2785 194: ok 2786 194: ok 2787 194: ok 2788 194: ok 2789 194: ok 2790 194: ok 2791 194: ok 2792 194: ok 2793 194: ok 2794 194: ok 2795 194: ok 2796 194: ok 2797 194: ok 2798 194: ok 2799 194: ok 2800 194: ok 2801 194: ok 2802 194: ok 2803 194: ok 2804 194: ok 2805 194: ok 2806 194: ok 2807 194: ok 2808 194: ok 2809 194: ok 2810 194: ok 2811 194: ok 2812 194: ok 2813 194: ok 2814 194: ok 2815 194: ok 2816 194: ok 2817 194: ok 2818 194: ok 2819 194: ok 2820 194: ok 2821 194: ok 2822 194: ok 2823 194: ok 2824 194: ok 2825 194: ok 2826 194: ok 2827 194: ok 2828 194: ok 2829 194: ok 2830 194: ok 2831 194: ok 2832 194: ok 2833 194: ok 2834 194: ok 2835 194: ok 2836 194: ok 2837 194: ok 2838 194: ok 2839 194: ok 2840 194: ok 2841 194: ok 2842 194: ok 2843 194: ok 2844 194: ok 2845 194: ok 2846 194: ok 2847 194: ok 2848 194: ok 2849 194: ok 2850 194: ok 2851 194: ok 2852 194: ok 2853 194: ok 2854 194: ok 2855 194: ok 2856 194: ok 2857 194: ok 2858 194: ok 2859 194: ok 2860 194: ok 2861 194: ok 2862 194: ok 2863 194: ok 2864 194: ok 2865 194: ok 2866 194: ok 2867 194: ok 2868 194: ok 2869 194: ok 2870 194: ok 2871 194: ok 2872 194: ok 2873 194: ok 2874 194: ok 2875 194: ok 2876 194: ok 2877 194: ok 2878 194: ok 2879 194: ok 2880 194: ok 2881 194: ok 2882 194: ok 2883 194: ok 2884 194: ok 2885 194: ok 2886 194: ok 2887 194: ok 2888 194: ok 2889 194: ok 2890 194: ok 2891 194: ok 2892 194: ok 2893 194: ok 2894 194: ok 2895 194: ok 2896 194: ok 2897 194: ok 2898 194: ok 2899 194: ok 2900 194: ok 2901 194: ok 2902 194: ok 2903 194: ok 2904 194: ok 2905 194: ok 2906 194: ok 2907 194: ok 2908 194: ok 2909 194: ok 2910 194: ok 2911 194: ok 2912 194: ok 2913 194: ok 2914 194: ok 2915 194: ok 2916 194: ok 2917 194: ok 2918 194: ok 2919 194: ok 2920 194: ok 2921 194: ok 2922 194: ok 2923 194: ok 2924 194: ok 2925 194: ok 2926 194: ok 2927 194: ok 2928 194: ok 2929 194: ok 2930 194: ok 2931 194: ok 2932 194: ok 2933 194: ok 2934 194: ok 2935 194: ok 2936 194: ok 2937 194: ok 2938 194: ok 2939 194: ok 2940 194: ok 2941 194: ok 2942 194: ok 2943 194: ok 2944 194: ok 2945 194: ok 2946 194: ok 2947 194: ok 2948 194: ok 2949 194: ok 2950 194: ok 2951 194: ok 2952 194: ok 2953 194: ok 2954 194: ok 2955 194: ok 2956 194: ok 2957 194: ok 2958 194: ok 2959 194: ok 2960 194: ok 2961 194: ok 2962 194: ok 2963 194: ok 2964 194: ok 2965 194: ok 2966 194: ok 2967 194: ok 2968 194: ok 2969 194: ok 2970 194: ok 2971 194: ok 2972 194: ok 2973 194: ok 2974 194: ok 2975 194: ok 2976 194: ok 2977 194: ok 2978 194: ok 2979 194: ok 2980 194: ok 2981 194: ok 2982 194: ok 2983 194: ok 2984 194: ok 2985 194: ok 2986 194: ok 2987 194: ok 2988 194: ok 2989 194: ok 2990 194: ok 2991 194: ok 2992 194: ok 2993 194: ok 2994 194: ok 2995 194: ok 2996 194: ok 2997 194: ok 2998 194: ok 2999 194: ok 3000 194: ok 3001 194: ok 3002 194: ok 3003 194: ok 3004 194: ok 3005 194: ok 3006 194: ok 3007 194: ok 3008 194: ok 3009 194: ok 3010 194: ok 3011 194: ok 3012 194: ok 3013 194: ok 3014 194: ok 3015 194: ok 3016 194: ok 3017 194: ok 3018 194: ok 3019 194: ok 3020 194: ok 3021 194: ok 3022 194: ok 3023 194: ok 3024 194: ok 3025 194: ok 3026 194: ok 3027 194: ok 3028 194: ok 3029 194: ok 3030 194: ok 3031 194: ok 3032 194: ok 3033 194: ok 3034 194: ok 3035 194: ok 3036 194: ok 3037 194: ok 3038 194: ok 3039 194: ok 3040 194: ok 3041 194: ok 3042 194: ok 3043 194: ok 3044 194: ok 3045 194: ok 3046 194: ok 3047 194: ok 3048 194: ok 3049 194: ok 3050 194: ok 3051 194: ok 3052 194: ok 3053 194: ok 3054 194: ok 3055 194: ok 3056 194: ok 3057 194: ok 3058 194: ok 3059 194: ok 3060 194: ok 3061 194: ok 3062 194: ok 3063 194: ok 3064 194: ok 3065 194: ok 3066 194: ok 3067 194: ok 3068 194: ok 3069 194: ok 3070 194: ok 3071 194: ok 3072 194: ok 3073 194: ok 3074 194: ok 3075 194: ok 3076 194: ok 3077 194: ok 3078 194: ok 3079 194: ok 3080 194: ok 3081 194: ok 3082 194: ok 3083 194: ok 3084 194: ok 3085 194: ok 3086 194: ok 3087 194: ok 3088 194: ok 3089 194: ok 3090 194: ok 3091 194: ok 3092 194: ok 3093 194: ok 3094 194: ok 3095 194: ok 3096 194: ok 3097 194: ok 3098 194: ok 3099 194: ok 3100 194: ok 3101 194: ok 3102 194: ok 3103 194: ok 3104 194: ok 3105 194: ok 3106 194: ok 3107 194: ok 3108 194: ok 3109 194: ok 3110 194: ok 3111 194: ok 3112 194: ok 3113 194: ok 3114 194: ok 3115 194: ok 3116 194: ok 3117 194: ok 3118 194: ok 3119 194: ok 3120 194: ok 3121 194: ok 3122 194: ok 3123 194: ok 3124 194: ok 3125 194: ok 3126 194: ok 3127 194: ok 3128 194: ok 3129 194: ok 3130 194: ok 3131 194: ok 3132 194: ok 3133 194: ok 3134 194: ok 3135 194: ok 3136 194: ok 3137 194: ok 3138 194: ok 3139 194: ok 3140 194: ok 3141 194: ok 3142 194: ok 3143 194: ok 3144 194: ok 3145 194: ok 3146 194: ok 3147 194: ok 3148 194: ok 3149 194: ok 3150 194: ok 3151 194: ok 3152 194: ok 3153 194: ok 3154 194: ok 3155 194: ok 3156 194: ok 3157 194: ok 3158 194: ok 3159 194: ok 3160 194: ok 3161 194: ok 3162 194: ok 3163 194: ok 3164 194: ok 3165 194: ok 3166 194: ok 3167 194: ok 3168 194: ok 3169 194: ok 3170 194: ok 3171 194: ok 3172 194: ok 3173 194: ok 3174 194: ok 3175 194: ok 3176 194: ok 3177 194: ok 3178 194: ok 3179 194: ok 3180 194: ok 3181 194: ok 3182 194: ok 3183 194: ok 3184 194: ok 3185 194: ok 3186 194: ok 3187 194: ok 3188 194: ok 3189 194: ok 3190 194: ok 3191 194: ok 3192 194: ok 3193 194: ok 3194 194: ok 3195 194: ok 3196 194: ok 3197 194: ok 3198 194: ok 3199 194: ok 3200 194: ok 3201 194: ok 3202 194: ok 3203 194: ok 3204 194: ok 3205 194: ok 3206 194: ok 3207 194: ok 3208 194: ok 3209 194: ok 3210 194: ok 3211 194: ok 3212 194: ok 3213 194: ok 3214 194: ok 3215 194: ok 3216 194: ok 3217 194: ok 3218 194: ok 3219 194: ok 3220 194: ok 3221 194: ok 3222 194: ok 3223 194: ok 3224 194: ok 3225 194: ok 3226 194: ok 3227 194: ok 3228 194: ok 3229 194: ok 3230 194: ok 3231 194: ok 3232 194: ok 3233 194: ok 3234 194: ok 3235 194: ok 3236 194: ok 3237 194: ok 3238 194: ok 3239 194: ok 3240 194: ok 3241 194: ok 3242 194: ok 3243 194: ok 3244 194: ok 3245 194: ok 3246 194: ok 3247 194: ok 3248 194: ok 3249 194: ok 3250 194: ok 3251 194: ok 3252 194: ok 3253 194: ok 3254 194: ok 3255 194: ok 3256 194: ok 3257 194: ok 3258 194: ok 3259 194: ok 3260 194: ok 3261 194: ok 3262 194: ok 3263 194: ok 3264 194: ok 3265 194: ok 3266 194: ok 3267 194: ok 3268 194: ok 3269 194: ok 3270 194: ok 3271 194: ok 3272 194: ok 3273 194: ok 3274 194: ok 3275 194: ok 3276 194: ok 3277 194: ok 3278 194: ok 3279 194: ok 3280 194: ok 3281 194: ok 3282 194: ok 3283 194: ok 3284 194: ok 3285 194: ok 3286 194: ok 3287 194: ok 3288 194: ok 3289 194: ok 3290 194: ok 3291 194: ok 3292 194: ok 3293 194: ok 3294 194: ok 3295 194: ok 3296 194: ok 3297 194: ok 3298 194: ok 3299 194: ok 3300 194: ok 3301 194: ok 3302 194: ok 3303 194: ok 3304 194: ok 3305 194: ok 3306 194: ok 3307 194: ok 3308 194: ok 3309 194: ok 3310 194: ok 3311 194: ok 3312 194: ok 3313 194: ok 3314 194: ok 3315 194: ok 3316 194: ok 3317 194: ok 3318 194: ok 3319 194: ok 3320 194: ok 3321 194: ok 3322 194: ok 3323 194: ok 3324 194: ok 3325 194: ok 3326 194: ok 3327 194: ok 3328 194: ok 3329 194: ok 3330 194: ok 3331 194: ok 3332 194: ok 3333 194: ok 3334 194: ok 3335 194: ok 3336 194: ok 3337 194: ok 3338 194: ok 3339 194: ok 3340 194: ok 3341 194: ok 3342 194: ok 3343 194: ok 3344 194: ok 3345 194: ok 3346 194: ok 3347 194: ok 3348 194: ok 3349 194: ok 3350 194: ok 3351 194: ok 3352 194: ok 3353 194: ok 3354 194: ok 3355 194: ok 3356 194: ok 3357 194: ok 3358 194: ok 3359 194: ok 3360 194: ok 3361 194: ok 3362 194: ok 3363 194: ok 3364 194: ok 3365 194: ok 3366 194: ok 3367 194: ok 3368 194: ok 3369 194: ok 3370 194: ok 3371 194: ok 3372 194: ok 3373 194: ok 3374 194: ok 3375 194: ok 3376 194: ok 3377 194: ok 3378 194: ok 3379 194: ok 3380 194: ok 3381 194: ok 3382 194: ok 3383 194: ok 3384 194: ok 3385 194: ok 3386 194: ok 3387 194: ok 3388 194: ok 3389 194: ok 3390 194: ok 3391 194: ok 3392 194: ok 3393 194: ok 3394 194: ok 3395 194: ok 3396 194: ok 3397 194: ok 3398 194: ok 3399 194: ok 3400 194: ok 3401 194: ok 3402 194: ok 3403 194: ok 3404 194: ok 3405 194: ok 3406 194: ok 3407 194: ok 3408 194: ok 3409 194: ok 3410 194: ok 3411 194: ok 3412 194: ok 3413 194: ok 3414 194: ok 3415 194: ok 3416 194: ok 3417 194: ok 3418 194: ok 3419 194: ok 3420 194: ok 3421 194: ok 3422 194: ok 3423 194: ok 3424 194: ok 3425 194: ok 3426 194: ok 3427 194: ok 3428 194: ok 3429 194: ok 3430 194: ok 3431 194: ok 3432 194: ok 3433 194: ok 3434 194: ok 3435 194: ok 3436 194: ok 3437 194: ok 3438 194: ok 3439 194: ok 3440 194: ok 3441 194: ok 3442 194: ok 3443 194: ok 3444 194: ok 3445 194: ok 3446 194: ok 3447 194: ok 3448 194: ok 3449 194: ok 3450 194: ok 3451 194: ok 3452 194: ok 3453 194: ok 3454 194: ok 3455 194: ok 3456 194: ok 3457 194: ok 3458 194: ok 3459 194: ok 3460 194: ok 3461 194: ok 3462 194: ok 3463 194: ok 3464 194: ok 3465 194: ok 3466 194: ok 3467 194: ok 3468 194: ok 3469 194: ok 3470 194: ok 3471 194: ok 3472 194: ok 3473 194: ok 3474 194: ok 3475 194: ok 3476 194: ok 3477 194: ok 3478 194: ok 3479 194: ok 3480 194: ok 3481 194: ok 3482 194: ok 3483 194: ok 3484 194: ok 3485 194: ok 3486 194: ok 3487 194: ok 3488 194: ok 3489 194: ok 3490 194: ok 3491 194: ok 3492 194: ok 3493 194: ok 3494 194: ok 3495 194: ok 3496 194: ok 3497 194: ok 3498 194: ok 3499 194: ok 3500 194: ok 3501 194: ok 3502 194: ok 3503 194: ok 3504 194: ok 3505 194: ok 3506 194: ok 3507 194: ok 3508 194: ok 3509 194: ok 3510 194: ok 3511 194: ok 3512 194: ok 3513 194: ok 3514 194: ok 3515 194: ok 3516 194: ok 3517 194: ok 3518 194: ok 3519 194: ok 3520 194: ok 3521 194: ok 3522 194: ok 3523 194: ok 3524 194: ok 3525 194: ok 3526 194: ok 3527 194: ok 3528 194: ok 3529 194: ok 3530 194: ok 3531 194: ok 3532 194: ok 3533 194: ok 3534 194: ok 3535 194: ok 3536 194: ok 3537 194: ok 3538 194: ok 3539 194: ok 3540 194: ok 3541 194: ok 3542 194: ok 3543 194: ok 3544 194: ok 3545 194: ok 3546 194: ok 3547 194: ok 3548 194: ok 3549 194: ok 3550 194: ok 3551 194: ok 3552 194: ok 3553 194: ok 3554 194: ok 3555 194: ok 3556 194: ok 3557 194: ok 3558 194: ok 3559 194: ok 3560 194: ok 3561 194: ok 3562 194: ok 3563 194: ok 3564 194: ok 3565 194: ok 3566 194: ok 3567 194: ok 3568 194: ok 3569 194: ok 3570 194: ok 3571 194: ok 3572 194: ok 3573 194: ok 3574 194: ok 3575 194: ok 3576 194: ok 3577 194: ok 3578 194: ok 3579 194: ok 3580 194: ok 3581 194: ok 3582 194: ok 3583 194: ok 3584 194: ok 3585 194: ok 3586 194: ok 3587 194: ok 3588 194: ok 3589 194: ok 3590 194: ok 3591 194: ok 3592 194: ok 3593 194: ok 3594 194: ok 3595 194: ok 3596 194: ok 3597 194: ok 3598 194: ok 3599 194: ok 3600 194: ok 3601 194: ok 3602 194: ok 3603 194: ok 3604 194: ok 3605 194: ok 3606 194: ok 3607 194: ok 3608 194: ok 3609 194: ok 3610 194: ok 3611 194: ok 3612 194: ok 3613 194: ok 3614 194: ok 3615 194: ok 3616 194: ok 3617 194: ok 3618 194: ok 3619 194: ok 3620 194: ok 3621 194: ok 3622 194: ok 3623 194: ok 3624 194: ok 3625 194: ok 3626 194: ok 3627 194: ok 3628 194: ok 3629 194: ok 3630 194: ok 3631 194: ok 3632 194: ok 3633 194: ok 3634 194: ok 3635 194: ok 3636 194: ok 3637 194: ok 3638 194: ok 3639 194: ok 3640 194: ok 3641 194: ok 3642 194: ok 3643 194: ok 3644 194: ok 3645 194: ok 3646 194: ok 3647 194: ok 3648 194: ok 3649 194: ok 3650 194: ok 3651 194: ok 3652 194: ok 3653 194: ok 3654 194: ok 3655 194: ok 3656 194: ok 3657 194: ok 3658 194: ok 3659 194: ok 3660 194: ok 3661 194: ok 3662 194: ok 3663 194: ok 3664 194: ok 3665 194: ok 3666 194: ok 3667 194: ok 3668 194: ok 3669 194: ok 3670 194: ok 3671 194: ok 3672 194: ok 3673 194: ok 3674 194: ok 3675 194: ok 3676 194: ok 3677 194: ok 3678 194: ok 3679 194: ok 3680 194: ok 3681 194: ok 3682 194: ok 3683 194: ok 3684 194: ok 3685 194: ok 3686 194: ok 3687 194: ok 3688 194: ok 3689 194: ok 3690 194: ok 3691 194: ok 3692 194: ok 3693 194: ok 3694 194: ok 3695 194: ok 3696 194: ok 3697 194: ok 3698 194: ok 3699 194: ok 3700 194: ok 3701 194: ok 3702 194: ok 3703 194: ok 3704 194: ok 3705 194: ok 3706 194: ok 3707 194: ok 3708 194: ok 3709 194: ok 3710 194: ok 3711 194: ok 3712 194: ok 3713 194: ok 3714 194: ok 3715 194: ok 3716 194: ok 3717 194: ok 3718 194: ok 3719 194: ok 3720 194: ok 3721 194: ok 3722 194: ok 3723 194: ok 3724 194: ok 3725 194: ok 3726 194: ok 3727 194: ok 3728 194: ok 3729 194: ok 3730 194: ok 3731 194: ok 3732 194: ok 3733 194: ok 3734 194: ok 3735 194: ok 3736 194: ok 3737 194: ok 3738 194: ok 3739 194: ok 3740 194: ok 3741 194: ok 3742 194: ok 3743 194: ok 3744 194: ok 3745 194: ok 3746 194: ok 3747 194: ok 3748 194: ok 3749 194: ok 3750 194: ok 3751 194: ok 3752 194: ok 3753 194: ok 3754 194: ok 3755 194: ok 3756 194: ok 3757 194: ok 3758 194: ok 3759 194: ok 3760 194: ok 3761 194: ok 3762 194: ok 3763 194: ok 3764 194: ok 3765 194: ok 3766 194: ok 3767 194: ok 3768 194: ok 3769 194: ok 3770 194: ok 3771 194: ok 3772 194: ok 3773 194: ok 3774 194: ok 3775 194: ok 3776 194: ok 3777 194: ok 3778 194: ok 3779 194: ok 3780 194: ok 3781 194: ok 3782 194: ok 3783 194: ok 3784 194: ok 3785 194: ok 3786 194: ok 3787 194: ok 3788 194: ok 3789 194: ok 3790 194: ok 3791 194: ok 3792 194: ok 3793 194: ok 3794 194: ok 3795 194: ok 3796 194: ok 3797 194: ok 3798 194: ok 3799 194: ok 3800 194: ok 3801 194: ok 3802 194: ok 3803 194: ok 3804 194: ok 3805 194: ok 3806 194: ok 3807 194: ok 3808 194: ok 3809 194: ok 3810 194: ok 3811 194: ok 3812 194: ok 3813 194: ok 3814 194: ok 3815 194: ok 3816 194: ok 3817 194: ok 3818 194: ok 3819 194: ok 3820 194: ok 3821 194: ok 3822 194: ok 3823 194: ok 3824 194: ok 3825 194: ok 3826 194: ok 3827 194: ok 3828 194: ok 3829 194: ok 3830 194: ok 3831 194: ok 3832 194: ok 3833 194: ok 3834 194: ok 3835 194: ok 3836 194: ok 3837 194: ok 3838 194: ok 3839 194: ok 3840 194: ok 3841 194: ok 3842 194: ok 3843 194: ok 3844 194: ok 3845 194: ok 3846 194: ok 3847 194: ok 3848 194: ok 3849 194: ok 3850 194: ok 3851 194: ok 3852 194: ok 3853 194: ok 3854 194: ok 3855 194: ok 3856 194: ok 3857 194: ok 3858 194: ok 3859 194: ok 3860 194: ok 3861 194: ok 3862 194: ok 3863 194: ok 3864 194: ok 3865 194: ok 3866 194: ok 3867 194: ok 3868 194: ok 3869 194: ok 3870 194: ok 3871 194: ok 3872 194: ok 3873 194: ok 3874 194: ok 3875 194: ok 3876 194: ok 3877 194: ok 3878 194: ok 3879 194: ok 3880 194: ok 3881 194: ok 3882 194: ok 3883 194: ok 3884 194: ok 3885 194: ok 3886 194: ok 3887 194: ok 3888 194: ok 3889 194: ok 3890 194: ok 3891 194: ok 3892 194: ok 3893 194: ok 3894 194: ok 3895 194: ok 3896 194: ok 3897 194: ok 3898 194: ok 3899 194: ok 3900 194: ok 3901 194: ok 3902 194: ok 3903 194: ok 3904 194: ok 3905 194: ok 3906 194: ok 3907 194: ok 3908 194: ok 3909 194: ok 3910 194: ok 3911 194: ok 3912 194: ok 3913 194: ok 3914 194: ok 3915 194: ok 3916 194: ok 3917 194: ok 3918 194: ok 3919 194: ok 3920 194: ok 3921 194: ok 3922 194: ok 3923 194: ok 3924 194: ok 3925 194: ok 3926 194: ok 3927 194: ok 3928 194: ok 3929 194: ok 3930 194: ok 3931 194: ok 3932 194: ok 3933 194: ok 3934 194: ok 3935 194: ok 3936 194: ok 3937 194: ok 3938 194: ok 3939 194: ok 3940 194: ok 3941 194: ok 3942 194: ok 3943 194: ok 3944 194: ok 3945 194: ok 3946 194: ok 3947 194: ok 3948 194: ok 3949 194: ok 3950 194: ok 3951 194: ok 3952 194: ok 3953 194: ok 3954 194: ok 3955 194: ok 3956 194: ok 3957 194: ok 3958 194: ok 3959 194: ok 3960 194: ok 3961 194: ok 3962 194: ok 3963 194: ok 3964 194: ok 3965 194: ok 3966 194: ok 3967 194: ok 3968 194: ok 3969 194: ok 3970 194: ok 3971 194: ok 3972 194: ok 3973 194: ok 3974 194: ok 3975 194: ok 3976 194: ok 3977 194: ok 3978 194: ok 3979 194: ok 3980 194: ok 3981 194: ok 3982 194: ok 3983 194: ok 3984 194: ok 3985 194: ok 3986 194: ok 3987 194: ok 3988 194: ok 3989 194: ok 3990 194: ok 3991 194: ok 3992 194: ok 3993 194: ok 3994 194: ok 3995 194: ok 3996 194: ok 3997 194: ok 3998 194: ok 3999 194: ok 4000 194: ok 4001 194: ok 4002 194: ok 4003 194: ok 4004 194: ok 4005 194: ok 4006 194: ok 4007 194: ok 4008 194: ok 4009 194: ok 4010 194: ok 4011 194: ok 4012 194: ok 4013 194: ok 4014 194: ok 4015 194: ok 4016 194: ok 4017 194: ok 4018 194: ok 4019 194: ok 4020 194: ok 4021 194: ok 4022 194: ok 4023 194: ok 4024 194: ok 4025 194: ok 4026 194: ok 4027 194: ok 4028 194: ok 4029 194: ok 4030 194: ok 4031 194: ok 4032 194: ok 4033 194: ok 4034 194: ok 4035 194: ok 4036 194: ok 4037 194: ok 4038 194: ok 4039 194: ok 4040 194: ok 4041 194: ok 4042 194: ok 4043 194: ok 4044 194: ok 4045 194: ok 4046 194: ok 4047 194: ok 4048 194: ok 4049 194: ok 4050 194: ok 4051 194: ok 4052 194: ok 4053 194: ok 4054 194: ok 4055 194: ok 4056 194: ok 4057 194: ok 4058 194: ok 4059 194: ok 4060 194: ok 4061 194: ok 4062 194: ok 4063 194: ok 4064 194: ok 4065 194: ok 4066 194: ok 4067 194: ok 4068 194: ok 4069 194: ok 4070 194: ok 4071 194: ok 4072 194: ok 4073 194: ok 4074 194: ok 4075 194: ok 4076 194: ok 4077 194: ok 4078 194: ok 4079 194: ok 4080 194: ok 4081 194: ok 4082 194: ok 4083 194: ok 4084 194: ok 4085 194: ok 4086 194: ok 4087 194: ok 4088 194: ok 4089 194: ok 4090 194: ok 4091 194: ok 4092 194: ok 4093 194: ok 4094 194: ok 4095 194: ok 4096 194: ok 4097 194: ok 4098 194: ok 4099 194: ok 4100 194: ok 4101 194: ok 4102 194: ok 4103 194: ok 4104 194: ok 4105 194: ok 4106 194: ok 4107 194: ok 4108 194: ok 4109 194: ok 4110 194: ok 4111 194: ok 4112 194: ok 4113 194: ok 4114 194: ok 4115 194: ok 4116 194: ok 4117 194: ok 4118 194: ok 4119 194: ok 4120 194: ok 4121 194: ok 4122 194: ok 4123 194: ok 4124 194: ok 4125 194: ok 4126 194: ok 4127 194: ok 4128 194: ok 4129 194: ok 4130 194: ok 4131 194: ok 4132 194: ok 4133 194: ok 4134 194: ok 4135 194: ok 4136 194: ok 4137 194: ok 4138 194: ok 4139 194: ok 4140 194: ok 4141 194: ok 4142 194: ok 4143 194: ok 4144 194: ok 4145 194: ok 4146 194: ok 4147 194: ok 4148 194: ok 4149 194: ok 4150 194: ok 4151 194: ok 4152 194: ok 4153 194: ok 4154 194: ok 4155 194: ok 4156 194: ok 4157 194: ok 4158 194: ok 4159 194: ok 4160 194: ok 4161 194: ok 4162 194: ok 4163 194: ok 4164 194: ok 4165 194: ok 4166 194: ok 4167 194: ok 4168 194: ok 4169 194: ok 4170 194: ok 4171 194: ok 4172 194: ok 4173 194: ok 4174 194: ok 4175 194: ok 4176 194: ok 4177 194: ok 4178 194: ok 4179 194: ok 4180 194: ok 4181 194: ok 4182 194: ok 4183 194: ok 4184 194: ok 4185 194: ok 4186 194: ok 4187 194: ok 4188 194: ok 4189 194: ok 4190 194: ok 4191 194: ok 4192 194: ok 4193 194: ok 4194 194: ok 4195 194: ok 4196 194: ok 4197 194: ok 4198 194: ok 4199 194: ok 4200 194: ok 4201 194: ok 4202 194: ok 4203 194: ok 4204 194: ok 4205 194: ok 4206 194: ok 4207 194: ok 4208 194: ok 4209 194: ok 4210 194: ok 4211 194: ok 4212 194: ok 4213 194: ok 4214 194: ok 4215 194: ok 4216 194: ok 4217 194: ok 4218 194: ok 4219 194: ok 4220 194: ok 4221 194: ok 4222 194: ok 4223 194: ok 4224 194: ok 4225 194: ok 4226 194: ok 4227 194: ok 4228 194: ok 4229 194: ok 4230 194: ok 4231 194: ok 4232 194: ok 4233 194: ok 4234 194: ok 4235 194: ok 4236 194: ok 4237 194: ok 4238 194: ok 4239 194: ok 4240 194: ok 4241 194: ok 4242 194: ok 4243 194: ok 4244 194: ok 4245 194: ok 4246 194: ok 4247 194: ok 4248 194: ok 4249 194: ok 4250 194: ok 4251 194: ok 4252 194: ok 4253 194: ok 4254 194: ok 4255 194: ok 4256 194: ok 4257 194: ok 4258 194: ok 4259 194: ok 4260 194: ok 4261 194: ok 4262 194: ok 4263 194: ok 4264 194: ok 4265 194: ok 4266 194: ok 4267 194: ok 4268 194: ok 4269 194: ok 4270 194: ok 4271 194: ok 4272 194: ok 4273 194: ok 4274 194: ok 4275 194: ok 4276 194: ok 4277 194: ok 4278 194: ok 4279 194: ok 4280 194: ok 4281 194: ok 4282 194: ok 4283 194: ok 4284 194: ok 4285 194: ok 4286 194: ok 4287 194: ok 4288 194: ok 4289 194: ok 4290 194: ok 4291 194: ok 4292 194: ok 4293 194: ok 4294 194: ok 4295 194: ok 4296 194: ok 4297 194: ok 4298 194: ok 4299 194: ok 4300 194: ok 4301 194: ok 4302 194: ok 4303 194: ok 4304 194: ok 4305 194: ok 4306 194: ok 4307 194: ok 4308 194: ok 4309 194: ok 4310 194: ok 4311 194: ok 4312 194: ok 4313 194: ok 4314 194: ok 4315 194: ok 4316 194: ok 4317 194: ok 4318 194: ok 4319 194: ok 4320 194: ok 4321 194: ok 4322 194: ok 4323 194: ok 4324 194: ok 4325 194: ok 4326 194: ok 4327 194: ok 4328 194: ok 4329 194: ok 4330 194: ok 4331 194: ok 4332 194: ok 4333 194: ok 4334 194: ok 4335 194: ok 4336 194: ok 4337 194: ok 4338 194: ok 4339 194: ok 4340 194: ok 4341 194: ok 4342 194: ok 4343 194: ok 4344 194: ok 4345 194: ok 4346 194: ok 4347 194: ok 4348 194: ok 4349 194: ok 4350 194: ok 4351 194: ok 4352 194: ok 4353 194: ok 4354 194: ok 4355 194: ok 4356 194: ok 4357 194: ok 4358 194: ok 4359 194: ok 4360 194: ok 4361 194: ok 4362 194: ok 4363 194: ok 4364 194: ok 4365 194: ok 4366 194: ok 4367 194: ok 4368 194: ok 4369 194: ok 4370 194: ok 4371 194: ok 4372 194: ok 4373 194: ok 4374 194: ok 4375 194: ok 4376 194: ok 4377 194: ok 4378 194: ok 4379 194: ok 4380 194: ok 4381 194: ok 4382 194: ok 4383 194: ok 4384 194: ok 4385 194: ok 4386 194: ok 4387 194: ok 4388 194: ok 4389 194: ok 4390 194: ok 4391 194: ok 4392 194: ok 4393 194: ok 4394 194: ok 4395 194: ok 4396 194: ok 4397 194: ok 4398 194: ok 4399 194: ok 4400 194: ok 4401 194: ok 4402 194: ok 4403 194: ok 4404 194: ok 4405 194: ok 4406 194: ok 4407 194: ok 4408 194: ok 4409 194: ok 4410 194: ok 4411 194: ok 4412 194: ok 4413 194: ok 4414 194: ok 4415 194: ok 4416 194: ok 4417 194: ok 4418 194: ok 4419 194: ok 4420 194: ok 4421 194: ok 4422 194: ok 4423 194: ok 4424 194: ok 4425 194: ok 4426 194: ok 4427 194: ok 4428 194: ok 4429 194: ok 4430 194: ok 4431 194: ok 4432 194: ok 4433 194: ok 4434 194: ok 4435 194: ok 4436 194: ok 4437 194: ok 4438 194: ok 4439 194: ok 4440 194: ok 4441 194: ok 4442 194: ok 4443 194: ok 4444 194: ok 4445 194: ok 4446 194: ok 4447 194: ok 4448 194: ok 4449 194: ok 4450 194: ok 4451 194: ok 4452 194: ok 4453 194: ok 4454 194: ok 4455 194: ok 4456 194: ok 4457 194: ok 4458 194: ok 4459 194: ok 4460 194: ok 4461 194: ok 4462 194: ok 4463 194: ok 4464 194: ok 4465 194: ok 4466 194: ok 4467 194: ok 4468 194: ok 4469 194: ok 4470 194: ok 4471 194: ok 4472 194: ok 4473 194: ok 4474 194: ok 4475 194: ok 4476 194: ok 4477 194: ok 4478 194: ok 4479 194: ok 4480 194: ok 4481 194: ok 4482 194: ok 4483 194: ok 4484 194: ok 4485 194: ok 4486 194: ok 4487 194: ok 4488 194: ok 4489 194: ok 4490 194: ok 4491 194: ok 4492 194: ok 4493 194: ok 4494 194: ok 4495 194: ok 4496 194: ok 4497 194: ok 4498 194: ok 4499 194: ok 4500 194: ok 4501 194: ok 4502 194: ok 4503 194: ok 4504 194: ok 4505 194: ok 4506 194: ok 4507 194: ok 4508 194: ok 4509 194: ok 4510 194: ok 4511 194: ok 4512 194: ok 4513 194: ok 4514 194: ok 4515 194: ok 4516 194: ok 4517 194: ok 4518 194: ok 4519 194: ok 4520 194: ok 4521 194: ok 4522 194: ok 4523 194: ok 4524 194: ok 4525 194: ok 4526 194: ok 4527 194: ok 4528 194: ok 4529 194: ok 4530 194: ok 4531 194: ok 4532 194: ok 4533 194: ok 4534 194: ok 4535 194: ok 4536 194: ok 4537 194: ok 4538 194: ok 4539 194: ok 4540 194: ok 4541 194: ok 4542 194: ok 4543 194: ok 4544 194: ok 4545 194: ok 4546 194: ok 4547 194: ok 4548 194: ok 4549 194: ok 4550 194: ok 4551 194: ok 4552 194: ok 4553 194: ok 4554 194: ok 4555 194: ok 4556 194: ok 4557 194: ok 4558 194: ok 4559 194: ok 4560 194: ok 4561 194: ok 4562 194: ok 4563 194: ok 4564 194: ok 4565 194: ok 4566 194: ok 4567 194: ok 4568 194: ok 4569 194: ok 4570 194: ok 4571 194: ok 4572 194: ok 4573 194: ok 4574 194: ok 4575 194: ok 4576 194: ok 4577 194: ok 4578 194: ok 4579 194: ok 4580 194: ok 4581 194: ok 4582 194: ok 4583 194: ok 4584 194: ok 4585 194: ok 4586 194: ok 4587 194: ok 4588 194: ok 4589 194: ok 4590 194: ok 4591 194: ok 4592 194: ok 4593 194: ok 4594 194: ok 4595 194: ok 4596 194: ok 4597 194: ok 4598 194: ok 4599 194: ok 4600 194: ok 4601 194: ok 4602 194: ok 4603 194: ok 4604 194: ok 4605 194: ok 4606 194: ok 4607 194: ok 4608 194: ok 4609 194: ok 4610 194: ok 4611 194: ok 4612 194: ok 4613 194: ok 4614 194: ok 4615 194: ok 4616 194: ok 4617 194: ok 4618 194: ok 4619 194: ok 4620 194: ok 4621 194: ok 4622 194: ok 4623 194: ok 4624 194: ok 4625 194: ok 4626 194: ok 4627 194: ok 4628 194: ok 4629 194: ok 4630 194: ok 4631 194: ok 4632 194: ok 4633 194: ok 4634 194: ok 4635 194: ok 4636 194: ok 4637 194: ok 4638 194: ok 4639 194: ok 4640 194: ok 4641 194: ok 4642 194: ok 4643 194: ok 4644 194: ok 4645 194: ok 4646 194: ok 4647 194: ok 4648 194: ok 4649 194: ok 4650 194: ok 4651 194: ok 4652 194: ok 4653 194: ok 4654 194: ok 4655 194: ok 4656 194: ok 4657 194: ok 4658 194: ok 4659 194: ok 4660 194: ok 4661 194: ok 4662 194: ok 4663 194: ok 4664 194: ok 4665 194: ok 4666 194: ok 4667 194: ok 4668 194: ok 4669 194: ok 4670 194: ok 4671 194: ok 4672 194: ok 4673 194: ok 4674 194: ok 4675 194: ok 4676 194: ok 4677 194: ok 4678 194: ok 4679 194: ok 4680 194: ok 4681 194: ok 4682 194: ok 4683 194: ok 4684 194: ok 4685 194: ok 4686 194: ok 4687 194: ok 4688 194: ok 4689 194: ok 4690 194: ok 4691 194: ok 4692 194: ok 4693 194: ok 4694 194: ok 4695 194: ok 4696 194: ok 4697 194: ok 4698 194: ok 4699 194: ok 4700 194: ok 4701 194: ok 4702 194: ok 4703 194: ok 4704 194: ok 4705 194: ok 4706 194: ok 4707 194: ok 4708 194: ok 4709 194: ok 4710 194: ok 4711 194: ok 4712 194: ok 4713 194: ok 4714 194: ok 4715 194: ok 4716 194: ok 4717 194: ok 4718 194: ok 4719 194: ok 4720 194: ok 4721 194: ok 4722 194: ok 4723 194: ok 4724 194: ok 4725 194: ok 4726 194: ok 4727 194: ok 4728 194: ok 4729 194: ok 4730 194: ok 4731 194: ok 4732 194: ok 4733 194: ok 4734 194: ok 4735 194: ok 4736 194: ok 4737 194: ok 4738 194: ok 4739 194: ok 4740 194: ok 4741 194: ok 4742 194: ok 4743 194: ok 4744 194: ok 4745 194: ok 4746 194: ok 4747 194: ok 4748 194: ok 4749 194: ok 4750 194: ok 4751 194: ok 4752 194: ok 4753 194: ok 4754 194: ok 4755 194: ok 4756 194: ok 4757 194: ok 4758 194: ok 4759 194: ok 4760 194: ok 4761 194: ok 4762 194: ok 4763 194: ok 4764 194: ok 4765 194: ok 4766 194: ok 4767 194: ok 4768 194: ok 4769 194: ok 4770 194: ok 4771 194: ok 4772 194: ok 4773 194: ok 4774 194: ok 4775 194: ok 4776 194: ok 4777 194: ok 4778 194: ok 4779 194: ok 4780 194: ok 4781 194: ok 4782 194: ok 4783 194: ok 4784 194: ok 4785 194: ok 4786 194: ok 4787 194: ok 4788 194: ok 4789 194: ok 4790 194: ok 4791 194: ok 4792 194: ok 4793 194: ok 4794 194: ok 4795 194: ok 4796 194: ok 4797 194: ok 4798 194: ok 4799 194: ok 4800 194: ok 4801 194: ok 4802 194: ok 4803 194: ok 4804 194: ok 4805 194: ok 4806 194: ok 4807 194: ok 4808 194: ok 4809 194: ok 4810 194: ok 4811 194: ok 4812 194: ok 4813 194: ok 4814 194: ok 4815 194: ok 4816 194: ok 4817 194: ok 4818 194: ok 4819 194: ok 4820 194: ok 4821 194: ok 4822 194: ok 4823 194: ok 4824 194: ok 4825 194: ok 4826 194: ok 4827 194: ok 4828 194: ok 4829 194: ok 4830 194: ok 4831 194: ok 4832 194: ok 4833 194: ok 4834 194: ok 4835 194: ok 4836 194: ok 4837 194: ok 4838 194: ok 4839 194: ok 4840 194: ok 4841 194: ok 4842 194: ok 4843 194: ok 4844 194: ok 4845 194: ok 4846 194: ok 4847 194: ok 4848 194: ok 4849 194: ok 4850 194: ok 4851 194: ok 4852 194: ok 4853 194: ok 4854 194: ok 4855 194: ok 4856 194: ok 4857 194: ok 4858 194: ok 4859 194: ok 4860 194: ok 4861 194: ok 4862 194: ok 4863 194: ok 4864 194: ok 4865 194: ok 4866 194: ok 4867 194: ok 4868 194: ok 4869 194: ok 4870 194: ok 4871 194: ok 4872 194: ok 4873 194: ok 4874 194: ok 4875 194: ok 4876 194: ok 4877 194: ok 4878 194: ok 4879 194: ok 4880 194: ok 4881 194: ok 4882 194: ok 4883 194: ok 4884 194: ok 4885 194: ok 4886 194: ok 4887 194: ok 4888 194: ok 4889 194: ok 4890 194: ok 4891 194: ok 4892 194: ok 4893 194: ok 4894 194: ok 4895 194: ok 4896 194: ok 4897 194: ok 4898 194: ok 4899 194: ok 4900 194: ok 4901 194: ok 4902 194: ok 4903 194: ok 4904 194: ok 4905 194: ok 4906 194: ok 4907 194: ok 4908 194: ok 4909 194: ok 4910 194: ok 4911 194: ok 4912 194: ok 4913 194: ok 4914 194: ok 4915 194: ok 4916 194: ok 4917 194: ok 4918 194: ok 4919 194: ok 4920 194: ok 4921 194: ok 4922 194: ok 4923 194: ok 4924 194: ok 4925 194: ok 4926 194: ok 4927 194: ok 4928 194: ok 4929 194: ok 4930 194: ok 4931 194: ok 4932 194: ok 4933 194: ok 4934 194: ok 4935 194: ok 4936 194: ok 4937 194: ok 4938 194: ok 4939 194: ok 4940 194: ok 4941 194: ok 4942 194: ok 4943 194: ok 4944 194: ok 4945 194: ok 4946 194: ok 4947 194: ok 4948 194: ok 4949 194: ok 4950 194: ok 4951 194: ok 4952 194: ok 4953 194: ok 4954 194: ok 4955 194: ok 4956 194: ok 4957 194: ok 4958 194: ok 4959 194: ok 4960 194: ok 4961 194: ok 4962 194: ok 4963 194: ok 4964 194: ok 4965 194: ok 4966 194: ok 4967 194: ok 4968 194: ok 4969 194: ok 4970 194: ok 4971 194: ok 4972 194: ok 4973 194: ok 4974 194: ok 4975 194: ok 4976 194: ok 4977 194: ok 4978 194: ok 4979 194: ok 4980 194: ok 4981 194: ok 4982 194: ok 4983 194: ok 4984 194: ok 4985 194: ok 4986 194: ok 4987 194: ok 4988 194: ok 4989 194: ok 4990 194: ok 4991 194: ok 4992 194: ok 4993 194: ok 4994 194: ok 4995 194: ok 4996 194: ok 4997 194: ok 4998 194: ok 4999 194: ok 5000 194: ok 5001 194: ok 5002 194: ok 5003 194: ok 5004 194: ok 5005 194: ok 5006 194: ok 5007 194: ok 5008 194: ok 5009 194: ok 5010 194: ok 5011 194: ok 5012 194: ok 5013 194: ok 5014 194: ok 5015 194: ok 5016 194: ok 5017 194: ok 5018 194: ok 5019 194: ok 5020 194: ok 5021 194: ok 5022 194: ok 5023 194: ok 5024 194: ok 5025 194: ok 5026 194: ok 5027 194: ok 5028 194: ok 5029 194: ok 5030 194: ok 5031 194: ok 5032 194: ok 5033 194: ok 5034 194: ok 5035 194: ok 5036 194: ok 5037 194: ok 5038 194: ok 5039 194: ok 5040 194: ok 5041 194: ok 5042 194: ok 5043 194: ok 5044 194: ok 5045 194: ok 5046 194: ok 5047 194: ok 5048 194: ok 5049 194: ok 5050 194: ok 5051 194: ok 5052 194: ok 5053 194: ok 5054 194: ok 5055 194: ok 5056 194: ok 5057 194: ok 5058 194: ok 5059 194: ok 5060 194: ok 5061 194: ok 5062 194: ok 5063 194: ok 5064 194: ok 5065 194: ok 5066 194: ok 5067 194: ok 5068 194: ok 5069 194: ok 5070 194: ok 5071 194: ok 5072 194: ok 5073 194: ok 5074 194: ok 5075 194: ok 5076 194: ok 5077 194: ok 5078 194: ok 5079 194: ok 5080 194: ok 5081 194: ok 5082 194: ok 5083 194: ok 5084 194: ok 5085 194: ok 5086 194: ok 5087 194: ok 5088 194: ok 5089 194: ok 5090 194: ok 5091 194: ok 5092 194: ok 5093 194: ok 5094 194: ok 5095 194: ok 5096 194: ok 5097 194: ok 5098 194: ok 5099 194: ok 5100 194: ok 5101 194: ok 5102 194: ok 5103 194: ok 5104 194: ok 5105 194: ok 5106 194: ok 5107 194: ok 5108 194: ok 5109 194: ok 5110 194: ok 5111 194: ok 5112 194: ok 5113 194: ok 5114 194: ok 5115 194: ok 5116 194: ok 5117 194: ok 5118 194: ok 5119 194: ok 5120 194: ok 5121 194: ok 5122 194: ok 5123 194: ok 5124 194: ok 5125 194: ok 5126 194: ok 5127 194: ok 5128 194: ok 5129 194: ok 5130 194: ok 5131 194: ok 5132 194: ok 5133 194: ok 5134 194: ok 5135 194: ok 5136 194: ok 5137 194: ok 5138 194: ok 5139 194: ok 5140 194: ok 5141 194: ok 5142 194: ok 5143 194: ok 5144 194: ok 5145 194: ok 5146 194: ok 5147 194: ok 5148 194: ok 5149 194: ok 5150 194: ok 5151 194: ok 5152 194: ok 5153 194: ok 5154 194: ok 5155 194: ok 5156 194: ok 5157 194: ok 5158 194: ok 5159 194: ok 5160 194: ok 5161 194: ok 5162 194: ok 5163 194: ok 5164 194: ok 5165 194: ok 5166 194: ok 5167 194: ok 5168 194: ok 5169 194: ok 5170 194: ok 5171 194: ok 5172 194: ok 5173 194: ok 5174 194: ok 5175 194: ok 5176 194: ok 5177 194: ok 5178 194: ok 5179 194: ok 5180 194: ok 5181 194: ok 5182 194: ok 5183 194: ok 5184 194: ok 5185 194: ok 5186 194: ok 5187 194: ok 5188 194: ok 5189 194: ok 5190 194: ok 5191 194: ok 5192 194: ok 5193 194: ok 5194 194: ok 5195 194: ok 5196 194: ok 5197 194: ok 5198 194: ok 5199 194: ok 5200 194: ok 5201 194: ok 5202 194: ok 5203 194: ok 5204 194: ok 5205 194: ok 5206 194: ok 5207 194: ok 5208 194: ok 5209 194: ok 5210 194: ok 5211 194: ok 5212 194: ok 5213 194: ok 5214 194: ok 5215 194: ok 5216 194: ok 5217 194: ok 5218 194: ok 5219 194: ok 5220 194: ok 5221 194: ok 5222 194: ok 5223 194: ok 5224 194: ok 5225 194: ok 5226 194: ok 5227 194: ok 5228 194: ok 5229 194: ok 5230 194: ok 5231 194: ok 5232 194: ok 5233 194: ok 5234 194: ok 5235 194: ok 5236 194: ok 5237 194: ok 5238 194: ok 5239 194: ok 5240 194: ok 5241 194: ok 5242 194: ok 5243 194: ok 5244 194: ok 5245 194: ok 5246 194: ok 5247 194: ok 5248 194: ok 5249 194: ok 5250 194: ok 5251 194: ok 5252 194: ok 5253 194: ok 5254 194: ok 5255 194: ok 5256 194: ok 5257 194: ok 5258 194: ok 5259 194: ok 5260 194: ok 5261 194: ok 5262 194: ok 5263 194: ok 5264 194: ok 5265 194: ok 5266 194: ok 5267 194: ok 5268 194: ok 5269 194: ok 5270 194: ok 5271 194: ok 5272 194: ok 5273 194: ok 5274 194: ok 5275 194: ok 5276 194: ok 5277 194: ok 5278 194: ok 5279 194: ok 5280 194: ok 5281 194: ok 5282 194: ok 5283 194: ok 5284 194: ok 5285 194: ok 5286 194: ok 5287 194: ok 5288 194: ok 5289 194: ok 5290 194: ok 5291 194: ok 5292 194: ok 5293 194: ok 5294 194: ok 5295 194: ok 5296 194: ok 5297 194: ok 5298 194: ok 5299 194: ok 5300 194: ok 5301 194: ok 5302 194: ok 5303 194: ok 5304 194: ok 5305 194: ok 5306 194: ok 5307 194: ok 5308 194: ok 5309 194: ok 5310 194: ok 5311 194: ok 5312 194: ok 5313 194: ok 5314 194: ok 5315 194: ok 5316 194: ok 5317 194: ok 5318 194: ok 5319 194: ok 5320 194: ok 5321 194: ok 5322 194: ok 5323 194: ok 5324 194: ok 5325 194: ok 5326 194: ok 5327 194: ok 5328 194: ok 5329 194: ok 5330 194: ok 5331 194: ok 5332 194: ok 5333 194: ok 5334 194: ok 5335 194: ok 5336 194: ok 5337 194: ok 5338 194: ok 5339 194: ok 5340 194: ok 5341 194: ok 5342 194: ok 5343 194: ok 5344 194: ok 5345 194: ok 5346 194: ok 5347 194: ok 5348 194: ok 5349 194: ok 5350 194: ok 5351 194: ok 5352 194: ok 5353 194: ok 5354 194: ok 5355 194: ok 5356 194: ok 5357 194: ok 5358 194: ok 5359 194: ok 5360 194: ok 5361 194: ok 5362 194: ok 5363 194: ok 5364 194: ok 5365 194: ok 5366 194: ok 5367 194: ok 5368 194: ok 5369 194: ok 5370 194: ok 5371 194: ok 5372 194: ok 5373 194: ok 5374 194: ok 5375 194: ok 5376 194: ok 5377 194: ok 5378 194: ok 5379 194: ok 5380 194: ok 5381 194: ok 5382 194: ok 5383 194: ok 5384 194: ok 5385 194: ok 5386 194: ok 5387 194: ok 5388 194: ok 5389 194: ok 5390 194: ok 5391 194: ok 5392 194: ok 5393 194: ok 5394 194: ok 5395 194: ok 5396 194: ok 5397 194: ok 5398 194: ok 5399 194: ok 5400 194: ok 5401 194: ok 5402 194: ok 5403 194: ok 5404 194: ok 5405 194: ok 5406 194: ok 5407 194: ok 5408 194: ok 5409 194: ok 5410 194: ok 5411 194: ok 5412 194: ok 5413 194: ok 5414 194: ok 5415 194: ok 5416 194: ok 5417 194: ok 5418 194: ok 5419 194: ok 5420 194: ok 5421 194: ok 5422 194: ok 5423 194: ok 5424 194: ok 5425 194: ok 5426 194: ok 5427 194: ok 5428 194: ok 5429 194: ok 5430 194: ok 5431 194: ok 5432 194: ok 5433 194: ok 5434 194: ok 5435 194: ok 5436 194: ok 5437 194: ok 5438 194: ok 5439 194: ok 5440 194: ok 5441 194: ok 5442 194: ok 5443 194: ok 5444 194: ok 5445 194: ok 5446 194: ok 5447 194: ok 5448 194: ok 5449 194: ok 5450 194: ok 5451 194: ok 5452 194: ok 5453 194: ok 5454 194: ok 5455 194: ok 5456 194: ok 5457 194: ok 5458 194: ok 5459 194: ok 5460 194: ok 5461 194: ok 5462 194: ok 5463 194: ok 5464 194: ok 5465 194: ok 5466 194: ok 5467 194: ok 5468 194: ok 5469 194: ok 5470 194: ok 5471 194: ok 5472 194: ok 5473 194: ok 5474 194: ok 5475 194: ok 5476 194: ok 5477 194: ok 5478 194: ok 5479 194: ok 5480 194: ok 5481 194: ok 5482 194: ok 5483 194: ok 5484 194: ok 5485 194: ok 5486 194: ok 5487 194: ok 5488 194: ok 5489 194: ok 5490 194: ok 5491 194: ok 5492 194: ok 5493 194: ok 5494 194: ok 5495 194: ok 5496 194: ok 5497 194: ok 5498 194: ok 5499 194: ok 5500 194: ok 5501 194: ok 5502 194: ok 5503 194: ok 5504 194: ok 5505 194: ok 5506 194: ok 5507 194: ok 5508 194: ok 5509 194: ok 5510 194: ok 5511 194: ok 5512 194: ok 5513 194: ok 5514 194: ok 5515 194: ok 5516 194: ok 5517 194: ok 5518 194: ok 5519 194: ok 5520 194: ok 5521 194: ok 5522 194: ok 5523 194: ok 5524 194: ok 5525 194: ok 5526 194: ok 5527 194: ok 5528 194: ok 5529 194: ok 5530 194: ok 5531 194: ok 5532 194: ok 5533 194: ok 5534 194: ok 5535 194: ok 5536 194: ok 5537 194: ok 5538 194: ok 5539 194: ok 5540 194: ok 5541 194: ok 5542 194: ok 5543 194: ok 5544 194: ok 5545 194: ok 5546 194: ok 5547 194: ok 5548 194: ok 5549 194: ok 5550 194: ok 5551 194: ok 5552 194: ok 5553 194: ok 5554 194: ok 5555 194: ok 5556 194: ok 5557 194: ok 5558 194: ok 5559 194: ok 5560 194: ok 5561 194: ok 5562 194: ok 5563 194: ok 5564 194: ok 5565 194: ok 5566 194: ok 5567 194: ok 5568 194: ok 5569 194: ok 5570 194: ok 5571 194: ok 5572 194: ok 5573 194: ok 5574 194: ok 5575 194: ok 5576 194: ok 5577 194: ok 5578 194: ok 5579 194: ok 5580 194: ok 5581 194: ok 5582 194: ok 5583 194: ok 5584 194: ok 5585 194: ok 5586 194: ok 5587 194: ok 5588 194: ok 5589 194: ok 5590 194: ok 5591 194: ok 5592 194: ok 5593 194: ok 5594 194: ok 5595 194: ok 5596 194: ok 5597 194: ok 5598 194: ok 5599 194: ok 5600 194: ok 5601 194: ok 5602 194: ok 5603 194: ok 5604 194: ok 5605 194: ok 5606 194: ok 5607 194: ok 5608 194: ok 5609 194: ok 5610 194: ok 5611 194: ok 5612 194: ok 5613 194: ok 5614 194: ok 5615 194: ok 5616 194: ok 5617 194: ok 5618 194: ok 5619 194: ok 5620 194: ok 5621 194: ok 5622 194: ok 5623 194: ok 5624 194: ok 5625 194: ok 5626 194: ok 5627 194: ok 5628 194: ok 5629 194: ok 5630 194: ok 5631 194: ok 5632 194: ok 5633 194: ok 5634 194: ok 5635 194: ok 5636 194: ok 5637 194: ok 5638 194: ok 5639 194: ok 5640 194: ok 5641 194: ok 5642 194: ok 5643 194: ok 5644 194: ok 5645 194: ok 5646 194: ok 5647 194: ok 5648 194: ok 5649 194: ok 5650 194: ok 5651 194: ok 5652 194: ok 5653 194: ok 5654 194: ok 5655 194: ok 5656 194: ok 5657 194: ok 5658 194: ok 5659 194: ok 5660 194: ok 5661 194: ok 5662 194: ok 5663 194: ok 5664 194: ok 5665 194: ok 5666 194: ok 5667 194: ok 5668 194: ok 5669 194: ok 5670 194: ok 5671 194: ok 5672 194: ok 5673 194: ok 5674 194: ok 5675 194: ok 5676 194: ok 5677 194: ok 5678 194: ok 5679 194: ok 5680 194: ok 5681 194: ok 5682 194: ok 5683 194: ok 5684 194: ok 5685 194: ok 5686 194: ok 5687 194: ok 5688 194: ok 5689 194: ok 5690 194: ok 5691 194: ok 5692 194: ok 5693 194: ok 5694 194: ok 5695 194: ok 5696 194: ok 5697 194: ok 5698 194: ok 5699 194: ok 5700 194: ok 5701 194: ok 5702 194: ok 5703 194: ok 5704 194: ok 5705 194: ok 5706 194: ok 5707 194: ok 5708 194: ok 5709 194: ok 5710 194: ok 5711 194: ok 5712 194: ok 5713 194: ok 5714 194: ok 5715 194: ok 5716 194: ok 5717 194: ok 5718 194: ok 5719 194: ok 5720 194: ok 5721 194: ok 5722 194: ok 5723 194: ok 5724 194: ok 5725 194: ok 5726 194: ok 5727 194: ok 5728 194: ok 5729 194: ok 5730 194: ok 5731 194: ok 5732 194: ok 5733 194: ok 5734 194: ok 5735 194: ok 5736 194: ok 5737 194: ok 5738 194: ok 5739 194: ok 5740 194: ok 5741 194: ok 5742 194: ok 5743 194: ok 5744 194: ok 5745 194: ok 5746 194: ok 5747 194: ok 5748 194: ok 5749 194: ok 5750 194: ok 5751 194: ok 5752 194: ok 5753 194: ok 5754 194: ok 5755 194: ok 5756 194: ok 5757 194: ok 5758 194: ok 5759 194: ok 5760 194: ok 5761 194: ok 5762 194: ok 5763 194: ok 5764 194: ok 5765 194: ok 5766 194: ok 5767 194: ok 5768 194: ok 5769 194: ok 5770 194: ok 5771 194: ok 5772 194: ok 5773 194: ok 5774 194: ok 5775 194: ok 5776 194: ok 5777 194: ok 5778 194: ok 5779 194: ok 5780 194: ok 5781 194: ok 5782 194: ok 5783 194: ok 5784 194: ok 5785 194: ok 5786 194: ok 5787 194: ok 5788 194: ok 5789 194: ok 5790 194: ok 5791 194: ok 5792 194: ok 5793 194: ok 5794 194: ok 5795 194: ok 5796 194: ok 5797 194: ok 5798 194: ok 5799 194: ok 5800 194: ok 5801 194: ok 5802 194: ok 5803 194: ok 5804 194: ok 5805 194: ok 5806 194: ok 5807 194: ok 5808 194: ok 5809 194: ok 5810 194: ok 5811 194: ok 5812 194: ok 5813 194: ok 5814 194: ok 5815 194: ok 5816 194: ok 5817 194: ok 5818 194: ok 5819 194: ok 5820 194: ok 5821 194: ok 5822 194: ok 5823 194: ok 5824 194: ok 5825 194: ok 5826 194: ok 5827 194: ok 5828 194: ok 5829 194: ok 5830 194: ok 5831 194: ok 5832 194: ok 5833 194: ok 5834 194: ok 5835 194: ok 5836 194: ok 5837 194: ok 5838 194: ok 5839 194: ok 5840 194: ok 5841 194: ok 5842 194: ok 5843 194: ok 5844 194: ok 5845 194: ok 5846 194: ok 5847 194: ok 5848 194: ok 5849 194: ok 5850 194: ok 5851 194: ok 5852 194: ok 5853 194: ok 5854 194: ok 5855 194: ok 5856 194: ok 5857 194: ok 5858 194: ok 5859 194: ok 5860 194: ok 5861 194: ok 5862 194: ok 5863 194: ok 5864 194: ok 5865 194: ok 5866 194: ok 5867 194: ok 5868 194: ok 5869 194: ok 5870 194: ok 5871 194: ok 5872 194: ok 5873 194: ok 5874 194: ok 5875 194: ok 5876 194: ok 5877 194: ok 5878 194: ok 5879 194: ok 5880 194: ok 5881 194: ok 5882 194: ok 5883 194: ok 5884 194: ok 5885 194: ok 5886 194: ok 5887 194: ok 5888 194: ok 5889 194: ok 5890 194: ok 5891 194: ok 5892 194: ok 5893 194: ok 5894 194: ok 5895 194: ok 5896 194: ok 5897 194: ok 5898 194: ok 5899 194: ok 5900 194: ok 5901 194: ok 5902 194: ok 5903 194: ok 5904 194: ok 5905 194: ok 5906 194: ok 5907 194: ok 5908 194: ok 5909 194: ok 5910 194: ok 5911 194: ok 5912 194: ok 5913 194: ok 5914 194: ok 5915 194: ok 5916 194: ok 5917 194: ok 5918 194: ok 5919 194: ok 5920 194: ok 5921 194: ok 5922 194: ok 5923 194: ok 5924 194: ok 5925 194: ok 5926 194: ok 5927 194: ok 5928 194: ok 5929 194: ok 5930 194: ok 5931 194: ok 5932 194: ok 5933 194: ok 5934 194: ok 5935 194: ok 5936 194: ok 5937 194: ok 5938 194: ok 5939 194: ok 5940 194: ok 5941 194: ok 5942 194: ok 5943 194: ok 5944 194: ok 5945 194: ok 5946 194: ok 5947 194: ok 5948 194: ok 5949 194: ok 5950 194: ok 5951 194: ok 5952 194: ok 5953 194: ok 5954 194: ok 5955 194: ok 5956 194: ok 5957 194: ok 5958 194: ok 5959 194: ok 5960 194: ok 5961 194: ok 5962 194: ok 5963 194: ok 5964 194: ok 5965 194: ok 5966 194: ok 5967 194: ok 5968 194: ok 5969 194: ok 5970 194: ok 5971 194: ok 5972 194: ok 5973 194: ok 5974 194: ok 5975 194: ok 5976 194: ok 5977 194: ok 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6594 194: ok 6595 194: ok 6596 194: ok 6597 194: ok 6598 194: ok 6599 194: ok 6600 194: ok 6601 194: ok 6602 194: ok 6603 194: ok 6604 194: ok 6605 194: ok 6606 194: ok 6607 194: ok 6608 194: ok 6609 194: ok 6610 194: ok 6611 194: ok 6612 194: ok 6613 194: ok 6614 194: ok 6615 194: ok 6616 194: ok 6617 194: ok 6618 194: ok 6619 194: ok 6620 194: ok 6621 194: ok 6622 194: ok 6623 194: ok 6624 194: ok 6625 194: ok 6626 194: ok 6627 194: ok 6628 194: ok 6629 194: ok 6630 194: ok 6631 194: ok 6632 194: ok 6633 194: ok 6634 194: ok 6635 194: ok 6636 194: ok 6637 194: ok 6638 194: ok 6639 194: ok 6640 194: ok 6641 194: ok 6642 194: ok 6643 194: ok 6644 194: ok 6645 194: ok 6646 194: ok 6647 194: ok 6648 194: ok 6649 194: ok 6650 194: ok 6651 194: ok 6652 194: ok 6653 194: ok 6654 194: ok 6655 194: ok 6656 194: ok 6657 194: ok 6658 194: ok 6659 194: ok 6660 194: ok 6661 194: ok 6662 194: ok 6663 194: ok 6664 194: ok 6665 194: ok 6666 194: ok 6667 194: ok 6668 194: ok 6669 194: ok 6670 194: ok 6671 194: ok 6672 194: ok 6673 194: ok 6674 194: ok 6675 194: ok 6676 194: ok 6677 194: ok 6678 194: ok 6679 194: ok 6680 194: ok 6681 194: ok 6682 194: ok 6683 194: ok 6684 194: ok 6685 194: ok 6686 194: ok 6687 194: ok 6688 194: ok 6689 194: ok 6690 194: ok 6691 194: ok 6692 194: ok 6693 194: ok 6694 194: ok 6695 194: ok 6696 194: ok 6697 194: ok 6698 194: ok 6699 194: ok 6700 194: ok 6701 194: ok 6702 194: ok 6703 194: ok 6704 194: ok 6705 194: ok 6706 194: ok 6707 194: ok 6708 194: ok 6709 194: ok 6710 194: ok 6711 194: ok 6712 194: ok 6713 194: ok 6714 194: ok 6715 194: ok 6716 194: ok 6717 194: ok 6718 194: ok 6719 194: ok 6720 194: ok 6721 194: ok 6722 194: ok 6723 194: ok 6724 194: ok 6725 194: ok 6726 194: ok 6727 194: ok 6728 194: ok 6729 194: ok 6730 194: ok 6731 194: ok 6732 194: ok 6733 194: ok 6734 194: ok 6735 194: ok 6736 194: ok 6737 194: ok 6738 194: ok 6739 194: ok 6740 194: ok 6741 194: ok 6742 194: ok 6743 194: ok 6744 194: ok 6745 194: ok 6746 194: ok 6747 194: ok 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6825 194: ok 6826 194: ok 6827 194: ok 6828 194: ok 6829 194: ok 6830 194: ok 6831 194: ok 6832 194: ok 6833 194: ok 6834 194: ok 6835 194: ok 6836 194: ok 6837 194: ok 6838 194: ok 6839 194: ok 6840 194: ok 6841 194: ok 6842 194: ok 6843 194: ok 6844 194: ok 6845 194: ok 6846 194: ok 6847 194: ok 6848 194: ok 6849 194: ok 6850 194: ok 6851 194: ok 6852 194: ok 6853 194: ok 6854 194: ok 6855 194: ok 6856 194: ok 6857 194: ok 6858 194: ok 6859 194: ok 6860 194: ok 6861 194: ok 6862 194: ok 6863 194: ok 6864 194: ok 6865 194: ok 6866 194: ok 6867 194: ok 6868 194: ok 6869 194: ok 6870 194: ok 6871 194: ok 6872 194: ok 6873 194: ok 6874 194: ok 6875 194: ok 6876 194: ok 6877 194: ok 6878 194: ok 6879 194: ok 6880 194: ok 6881 194: ok 6882 194: ok 6883 194: ok 6884 194: ok 6885 194: ok 6886 194: ok 6887 194: ok 6888 194: ok 6889 194: ok 6890 194: ok 6891 194: ok 6892 194: ok 6893 194: ok 6894 194: ok 6895 194: ok 6896 194: ok 6897 194: ok 6898 194: ok 6899 194: ok 6900 194: ok 6901 194: ok 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8750 194: ok 8751 194: ok 8752 194: ok 8753 194: ok 8754 194: ok 8755 194: ok 8756 194: ok 8757 194: ok 8758 194: ok 8759 194: ok 8760 194: ok 8761 194: ok 8762 194: ok 8763 194: ok 8764 194: ok 8765 194: ok 8766 194: ok 8767 194: ok 8768 194: ok 8769 194: ok 8770 194: ok 8771 194: ok 8772 194: ok 8773 194: ok 8774 194: ok 8775 194: ok 8776 194: ok 8777 194: ok 8778 194: ok 8779 194: ok 8780 194: ok 8781 194: ok 8782 194: ok 8783 194: ok 8784 194: ok 8785 194: ok 8786 194: ok 8787 194: ok 8788 194: ok 8789 194: ok 8790 194: ok 8791 194: ok 8792 194: ok 8793 194: ok 8794 194: ok 8795 194: ok 8796 194: ok 8797 194: ok 8798 194: ok 8799 194: ok 8800 194: ok 8801 194: ok 8802 194: ok 8803 194: ok 8804 194: ok 8805 194: ok 8806 194: ok 8807 194: ok 8808 194: ok 8809 194: ok 8810 194: ok 8811 194: ok 8812 194: ok 8813 194: ok 8814 194: ok 8815 194: ok 8816 194: ok 8817 194: ok 8818 194: ok 8819 194: ok 8820 194: ok 8821 194: ok 8822 194: ok 8823 194: ok 8824 194: ok 8825 194: ok 8826 194: ok 8827 194: ok 8828 194: ok 8829 194: ok 8830 194: ok 8831 194: ok 8832 194: ok 8833 194: ok 8834 194: ok 8835 194: ok 8836 194: ok 8837 194: ok 8838 194: ok 8839 194: ok 8840 194: ok 8841 194: ok 8842 194: ok 8843 194: ok 8844 194: ok 8845 194: ok 8846 194: ok 8847 194: ok 8848 194: ok 8849 194: ok 8850 194: ok 8851 194: ok 8852 194: ok 8853 194: ok 8854 194: ok 8855 194: ok 8856 194: ok 8857 194: ok 8858 194: ok 8859 194: ok 8860 194: ok 8861 194: ok 8862 194: ok 8863 194: ok 8864 194: ok 8865 194: ok 8866 194: ok 8867 194: ok 8868 194: ok 8869 194: ok 8870 194: ok 8871 194: ok 8872 194: ok 8873 194: ok 8874 194: ok 8875 194: ok 8876 194: ok 8877 194: ok 8878 194: ok 8879 194: ok 8880 194: ok 8881 194: ok 8882 194: ok 8883 194: ok 8884 194: ok 8885 194: ok 8886 194: ok 8887 194: ok 8888 194: ok 8889 194: ok 8890 194: ok 8891 194: ok 8892 194: ok 8893 194: ok 8894 194: ok 8895 194: ok 8896 194: ok 8897 194: ok 8898 194: ok 8899 194: ok 8900 194: ok 8901 194: ok 8902 194: ok 8903 194: ok 8904 194: ok 8905 194: ok 8906 194: ok 8907 194: ok 8908 194: ok 8909 194: ok 8910 194: ok 8911 194: ok 8912 194: ok 8913 194: ok 8914 194: ok 8915 194: ok 8916 194: ok 8917 194: ok 8918 194: ok 8919 194: ok 8920 194: ok 8921 194: ok 8922 194: ok 8923 194: ok 8924 194: ok 8925 194: ok 8926 194: ok 8927 194: ok 8928 194: ok 8929 194: ok 8930 194: ok 8931 194: ok 8932 194: ok 8933 194: ok 8934 194: ok 8935 194: ok 8936 194: ok 8937 194: ok 8938 194: ok 8939 194: ok 8940 194: ok 8941 194: ok 8942 194: ok 8943 194: ok 8944 194: ok 8945 194: ok 8946 194: ok 8947 194: ok 8948 194: ok 8949 194: ok 8950 194: ok 8951 194: ok 8952 194: ok 8953 194: ok 8954 194: ok 8955 194: ok 8956 194: ok 8957 194: ok 8958 194: ok 8959 194: ok 8960 194: ok 8961 194: ok 8962 194: ok 8963 194: ok 8964 194: ok 8965 194: ok 8966 194: ok 8967 194: ok 8968 194: ok 8969 194: ok 8970 194: ok 8971 194: ok 8972 194: ok 8973 194: ok 8974 194: ok 8975 194: ok 8976 194: ok 8977 194: ok 8978 194: ok 8979 194: ok 8980 194: ok 8981 194: ok 8982 194: ok 8983 194: ok 8984 194: ok 8985 194: ok 8986 194: ok 8987 194: ok 8988 194: ok 8989 194: ok 8990 194: ok 8991 194: ok 8992 194: ok 8993 194: ok 8994 194: ok 8995 194: ok 8996 194: ok 8997 194: ok 8998 194: ok 8999 194: ok 9000 194: ok 9001 194: ok 9002 194: ok 9003 194: ok 9004 194: ok 9005 194: ok 9006 194: ok 9007 194: ok 9008 194: ok 9009 194: ok 9010 194: ok 9011 194: ok 9012 194: ok 9013 194: ok 9014 194: ok 9015 194: ok 9016 194: ok 9017 194: ok 9018 194: ok 9019 194: ok 9020 194: ok 9021 194: ok 9022 194: ok 9023 194: ok 9024 194: ok 9025 194: ok 9026 194: ok 9027 194: ok 9028 194: ok 9029 194: ok 9030 194: ok 9031 194: ok 9032 194: ok 9033 194: ok 9034 194: ok 9035 194: ok 9036 194: ok 9037 194: ok 9038 194: ok 9039 194: ok 9040 194: ok 9041 194: ok 9042 194: ok 9043 194: ok 9044 194: ok 9045 194: ok 9046 194: ok 9047 194: ok 9048 194: ok 9049 194: ok 9050 194: ok 9051 194: ok 9052 194: ok 9053 194: ok 9054 194: ok 9055 194: ok 9056 194: ok 9057 194: ok 9058 194: ok 9059 194: ok 9060 194: ok 9061 194: ok 9062 194: ok 9063 194: ok 9064 194: ok 9065 194: ok 9066 194: ok 9067 194: ok 9068 194: ok 9069 194: ok 9070 194: ok 9071 194: ok 9072 194: ok 9073 194: ok 9074 194: ok 9075 194: ok 9076 194: ok 9077 194: ok 9078 194: ok 9079 194: ok 9080 194: ok 9081 194: ok 9082 194: ok 9083 194: ok 9084 194: ok 9085 194: ok 9086 194: ok 9087 194: ok 9088 194: ok 9089 194: ok 9090 194: ok 9091 194: ok 9092 194: ok 9093 194: ok 9094 194: ok 9095 194: ok 9096 194: ok 9097 194: ok 9098 194: ok 9099 194: ok 9100 194: ok 9101 194: ok 9102 194: ok 9103 194: ok 9104 194: ok 9105 194: ok 9106 194: ok 9107 194: ok 9108 194: ok 9109 194: ok 9110 194: ok 9111 194: ok 9112 194: ok 9113 194: ok 9114 194: ok 9115 194: ok 9116 194: ok 9117 194: ok 9118 194: ok 9119 194: ok 9120 194: ok 9121 194: ok 9122 194: ok 9123 194: ok 9124 194: ok 9125 194: ok 9126 194: ok 9127 194: ok 9128 194: ok 9129 194: ok 9130 194: ok 9131 194: ok 9132 194: ok 9133 194: ok 9134 194: ok 9135 194: ok 9136 194: ok 9137 194: ok 9138 194: ok 9139 194: ok 9140 194: ok 9141 194: ok 9142 194: ok 9143 194: ok 9144 194: ok 9145 194: ok 9146 194: ok 9147 194: ok 9148 194: ok 9149 194: ok 9150 194: ok 9151 194: ok 9152 194: ok 9153 194: ok 9154 194: ok 9155 194: ok 9156 194: ok 9157 194: ok 9158 194: ok 9159 194: ok 9160 194: ok 9161 194: ok 9162 194: ok 9163 194: ok 9164 194: ok 9165 194: ok 9166 194: ok 9167 194: ok 9168 194: ok 9169 194: ok 9170 194: ok 9171 194: ok 9172 194: ok 9173 194: ok 9174 194: ok 9175 194: ok 9176 194: ok 9177 194: ok 9178 194: ok 9179 194: ok 9180 194: ok 9181 194: ok 9182 194: ok 9183 194: ok 9184 194: ok 9185 194: ok 9186 194: ok 9187 194: ok 9188 194: ok 9189 194: ok 9190 194: ok 9191 194: ok 9192 194: ok 9193 194: ok 9194 194: ok 9195 194: ok 9196 194: ok 9197 194: ok 9198 194: ok 9199 194: ok 9200 194: ok 9201 194: ok 9202 194: ok 9203 194: ok 9204 194: ok 9205 194: ok 9206 194: ok 9207 194: ok 9208 194: ok 9209 194: ok 9210 194: ok 9211 194: ok 9212 194: ok 9213 194: ok 9214 194: ok 9215 194: ok 9216 194: ok 9217 194: ok 9218 194: ok 9219 194: ok 9220 194: ok 9221 194: ok 9222 194: ok 9223 194: ok 9224 194: ok 9225 194: ok 9226 194: ok 9227 194: ok 9228 194: ok 9229 194: ok 9230 194: ok 9231 194: ok 9232 194: ok 9233 194: ok 9234 194: ok 9235 194: ok 9236 194: ok 9237 194: ok 9238 194: ok 9239 194: ok 9240 194: ok 9241 194: ok 9242 194: ok 9243 194: ok 9244 194: ok 9245 194: ok 9246 194: ok 9247 194: ok 9248 194: ok 9249 194: ok 9250 194: ok 9251 194: ok 9252 194: ok 9253 194: ok 9254 194: ok 9255 194: ok 9256 194: ok 9257 194: ok 9258 194: ok 9259 194: ok 9260 194: ok 9261 194: ok 9262 194: ok 9263 194: ok 9264 194: ok 9265 194: ok 9266 194: ok 9267 194: ok 9268 194: ok 9269 194: ok 9270 194: ok 9271 194: ok 9272 194: ok 9273 194: ok 9274 194: ok 9275 194: ok 9276 194: ok 9277 194: ok 9278 194: ok 9279 194: ok 9280 194: ok 9281 194: ok 9282 194: ok 9283 194: ok 9284 194: ok 9285 194: ok 9286 194: ok 9287 194: ok 9288 194: ok 9289 194: ok 9290 194: ok 9291 194: ok 9292 194: ok 9293 194: ok 9294 194: ok 9295 194: ok 9296 194: ok 9297 194: ok 9298 194: ok 9299 194: ok 9300 194: ok 9301 194: ok 9302 194: ok 9303 194: ok 9304 194: ok 9305 194: ok 9306 194: ok 9307 194: ok 9308 194: ok 9309 194: ok 9310 194: ok 9311 194: ok 9312 194: ok 9313 194: ok 9314 194: ok 9315 194: ok 9316 194: ok 9317 194: ok 9318 194: ok 9319 194: ok 9320 194: ok 9321 194: ok 9322 194: ok 9323 194: ok 9324 194: ok 9325 194: ok 9326 194: ok 9327 194: ok 9328 194: ok 9329 194: ok 9330 194: ok 9331 194: ok 9332 194: ok 9333 194: ok 9334 194: ok 9335 194: ok 9336 194: ok 9337 194: ok 9338 194: ok 9339 194: ok 9340 194: ok 9341 194: ok 9342 194: ok 9343 194: ok 9344 194: ok 9345 194: ok 9346 194: ok 9347 194: ok 9348 194: ok 9349 194: ok 9350 194: ok 9351 194: ok 9352 194: ok 9353 194: ok 9354 194: ok 9355 194: ok 9356 194: ok 9357 194: ok 9358 194: ok 9359 194: ok 9360 194: ok 9361 194: ok 9362 194: ok 9363 194: ok 9364 194: ok 9365 194: ok 9366 194: ok 9367 194: ok 9368 194: ok 9369 194: ok 9370 194: ok 9371 194: ok 9372 194: ok 9373 194: ok 9374 194: ok 9375 194: ok 9376 194: ok 9377 194: ok 9378 194: ok 9379 194: ok 9380 194: ok 9381 194: ok 9382 194: ok 9383 194: ok 9384 194: ok 9385 194: ok 9386 194: ok 9387 194: ok 9388 194: ok 9389 194: ok 9390 194: ok 9391 194: ok 9392 194: ok 9393 194: ok 9394 194: ok 9395 194: ok 9396 194: ok 9397 194: ok 9398 194: ok 9399 194: ok 9400 194: ok 9401 194: ok 9402 194: ok 9403 194: ok 9404 194: ok 9405 194: ok 9406 194: ok 9407 194: ok 9408 194: ok 9409 194: ok 9410 194: ok 9411 194: ok 9412 194: ok 9413 194: ok 9414 194: ok 9415 194: ok 9416 194: ok 9417 194: ok 9418 194: ok 9419 194: ok 9420 194: ok 9421 194: ok 9422 194: ok 9423 194: ok 9424 194: ok 9425 194: ok 9426 194: ok 9427 194: ok 9428 194: ok 9429 194: ok 9430 194: ok 9431 194: ok 9432 194: ok 9433 194: ok 9434 194: ok 9435 194: ok 9436 194: ok 9437 194: ok 9438 194: ok 9439 194: ok 9440 194: ok 9441 194: ok 9442 194: ok 9443 194: ok 9444 194: ok 9445 194: ok 9446 194: ok 9447 194: ok 9448 194: ok 9449 194: ok 9450 194: ok 9451 194: ok 9452 194: ok 9453 194: ok 9454 194: ok 9455 194: ok 9456 194: ok 9457 194: ok 9458 194: ok 9459 194: ok 9460 194: ok 9461 194: ok 9462 194: ok 9463 194: ok 9464 194: ok 9465 194: ok 9466 194: ok 9467 194: ok 9468 194: ok 9469 194: ok 9470 194: ok 9471 194: ok 9472 194: ok 9473 194: ok 9474 194: ok 9475 194: ok 9476 194: ok 9477 194: ok 9478 194: ok 9479 194: ok 9480 194: ok 9481 194: ok 9482 194: ok 9483 194: ok 9484 194: ok 9485 194: ok 9486 194: ok 9487 194: ok 9488 194: ok 9489 194: ok 9490 194: ok 9491 194: ok 9492 194: ok 9493 194: ok 9494 194: ok 9495 194: ok 9496 194: ok 9497 194: ok 9498 194: ok 9499 194: ok 9500 194: ok 9501 194: ok 9502 194: ok 9503 194: ok 9504 194: ok 9505 194: ok 9506 194: ok 9507 194: ok 9508 194: ok 9509 194: ok 9510 194: ok 9511 194: ok 9512 194: ok 9513 194: ok 9514 194: ok 9515 194: ok 9516 194: ok 9517 194: ok 9518 194: ok 9519 194: ok 9520 194: ok 9521 194: ok 9522 194: ok 9523 194: ok 9524 194: ok 9525 194: ok 9526 194: ok 9527 194: ok 9528 194: ok 9529 194: ok 9530 194: ok 9531 194: ok 9532 194: ok 9533 194: ok 9534 194: ok 9535 194: ok 9536 194: ok 9537 194: ok 9538 194: ok 9539 194: ok 9540 194: ok 9541 194: ok 9542 194: ok 9543 194: ok 9544 194: ok 9545 194: ok 9546 194: ok 9547 194: ok 9548 194: ok 9549 194: ok 9550 194: ok 9551 194: ok 9552 194: ok 9553 194: ok 9554 194: ok 9555 194: ok 9556 194: ok 9557 194: ok 9558 194: ok 9559 194: ok 9560 194: ok 9561 194: ok 9562 194: ok 9563 194: ok 9564 194: ok 9565 194: ok 9566 194: ok 9567 194: ok 9568 194: ok 9569 194: ok 9570 194: ok 9571 194: ok 9572 194: ok 9573 194: ok 9574 194: ok 9575 194: ok 9576 194: ok 9577 194: ok 9578 194: ok 9579 194: ok 9580 194: ok 9581 194: ok 9582 194: ok 9583 194: ok 9584 194: ok 9585 194: ok 9586 194: ok 9587 194: ok 9588 194: ok 9589 194: ok 9590 194: ok 9591 194: ok 9592 194: ok 9593 194: ok 9594 194: ok 9595 194: ok 9596 194: ok 9597 194: ok 9598 194: ok 9599 194: ok 9600 194: ok 9601 194: ok 9602 194: ok 9603 194: ok 9604 194: ok 9605 194: ok 9606 194: ok 9607 194: ok 9608 194: ok 9609 194: ok 9610 194: ok 9611 194: ok 9612 194: ok 9613 194: ok 9614 194: ok 9615 194: ok 9616 194: ok 9617 194: ok 9618 194: ok 9619 194: ok 9620 194: ok 9621 194: ok 9622 194: ok 9623 194: ok 9624 194: ok 9625 194: ok 9626 194: ok 9627 194: ok 9628 194: ok 9629 194: ok 9630 194: ok 9631 194: ok 9632 194: ok 9633 194: ok 9634 194: ok 9635 194: ok 9636 194: ok 9637 194: ok 9638 194: ok 9639 194: ok 9640 194: ok 9641 194: ok 9642 194: ok 9643 194: ok 9644 194: ok 9645 194: ok 9646 194: ok 9647 194: ok 9648 194: ok 9649 194: ok 9650 194: ok 9651 194: ok 9652 194: ok 9653 194: ok 9654 194: ok 9655 194: ok 9656 194: ok 9657 194: ok 9658 194: ok 9659 194: ok 9660 194: ok 9661 194: ok 9662 194: ok 9663 194: ok 9664 194: ok 9665 194: ok 9666 194: ok 9667 194: ok 9668 194: ok 9669 194: ok 9670 194: ok 9671 194: ok 9672 194: ok 9673 194: ok 9674 194: ok 9675 194: ok 9676 194: ok 9677 194: ok 9678 194: ok 9679 194: ok 9680 194: ok 9681 194: ok 9682 194: ok 9683 194: ok 9684 194: ok 9685 194: ok 9686 194: ok 9687 194: ok 9688 194: ok 9689 194: ok 9690 194: ok 9691 194: ok 9692 194: ok 9693 194: ok 9694 194: ok 9695 194: ok 9696 194: ok 9697 194: ok 9698 194: ok 9699 194: ok 9700 194: ok 9701 194: ok 9702 194: ok 9703 194: ok 9704 194: ok 9705 194: ok 9706 194: ok 9707 194: ok 9708 194: ok 9709 194: ok 9710 194: ok 9711 194: ok 9712 194: ok 9713 194: ok 9714 194: ok 9715 194: ok 9716 194: ok 9717 194: ok 9718 194: ok 9719 194: ok 9720 194: ok 9721 194: ok 9722 194: ok 9723 194: ok 9724 194: ok 9725 194: ok 9726 194: ok 9727 194: ok 9728 194: ok 9729 194: ok 9730 194: ok 9731 194: ok 9732 194: ok 9733 194: ok 9734 194: ok 9735 194: ok 9736 194: ok 9737 194: ok 9738 194: ok 9739 194: ok 9740 194: ok 9741 194: ok 9742 194: ok 9743 194: ok 9744 194: ok 9745 194: ok 9746 194: ok 9747 194: ok 9748 194: ok 9749 194: ok 9750 194: ok 9751 194: ok 9752 194: ok 9753 194: ok 9754 194: ok 9755 194: ok 9756 194: ok 9757 194: ok 9758 194: ok 9759 194: ok 9760 194: ok 9761 194: ok 9762 194: ok 9763 194: ok 9764 194: ok 9765 194: ok 9766 194: ok 9767 194: ok 9768 194: ok 9769 194: ok 9770 194: ok 9771 194: ok 9772 194: ok 9773 194: ok 9774 194: ok 9775 194: ok 9776 194: ok 9777 194: ok 9778 194: ok 9779 194: ok 9780 194: ok 9781 194: ok 9782 194: ok 9783 194: ok 9784 194: ok 9785 194: ok 9786 194: ok 9787 194: ok 9788 194: ok 9789 194: ok 9790 194: ok 9791 194: ok 9792 194: ok 9793 194: ok 9794 194: ok 9795 194: ok 9796 194: ok 9797 194: ok 9798 194: ok 9799 194: ok 9800 194: ok 9801 194: ok 9802 194: ok 9803 194: ok 9804 194: ok 9805 194: ok 9806 194: ok 9807 194: ok 9808 194: ok 9809 194: ok 9810 194: ok 9811 194: ok 9812 194: ok 9813 194: ok 9814 194: ok 9815 194: ok 9816 194: ok 9817 194: ok 9818 194: ok 9819 194: ok 9820 194: ok 9821 194: ok 9822 194: ok 9823 194: ok 9824 194: ok 9825 194: ok 9826 194: ok 9827 194: ok 9828 194: ok 9829 194: ok 9830 194: ok 9831 194: ok 9832 194: ok 9833 194: ok 9834 194: ok 9835 194: ok 9836 194: ok 9837 194: ok 9838 194: ok 9839 194: ok 9840 194: ok 9841 194: ok 9842 194: ok 9843 194: ok 9844 194: ok 9845 194: ok 9846 194: ok 9847 194: ok 9848 194: ok 9849 194: ok 9850 194: ok 9851 194: ok 9852 194: ok 9853 194: ok 9854 194: ok 9855 194: ok 9856 194: ok 9857 194: ok 9858 194: ok 9859 194: ok 9860 194: ok 9861 194: ok 9862 194: ok 9863 194: ok 9864 194: ok 9865 194: ok 9866 194: ok 9867 194: ok 9868 194: ok 9869 194: ok 9870 194: ok 9871 194: ok 9872 194: ok 9873 194: ok 9874 194: ok 9875 194: ok 9876 194: ok 9877 194: ok 9878 194: ok 9879 194: ok 9880 194: ok 9881 194: ok 9882 194: ok 9883 194: ok 9884 194: ok 9885 194: ok 9886 194: ok 9887 194: ok 9888 194: ok 9889 194: ok 9890 194: ok 9891 194: ok 9892 194: ok 9893 194: ok 9894 194: ok 9895 194: ok 9896 194: ok 9897 194: ok 9898 194: ok 9899 194: ok 9900 194: ok 9901 194: ok 9902 194: ok 9903 194: ok 9904 194: ok 9905 194: ok 9906 194: ok 9907 194: ok 9908 194: ok 9909 194: ok 9910 194: ok 9911 194: ok 9912 194: ok 9913 194: ok 9914 194: ok 9915 194: ok 9916 194: ok 9917 194: ok 9918 194: ok 9919 194: ok 9920 194: ok 9921 194: ok 9922 194: ok 9923 194: ok 9924 194: ok 9925 194: ok 9926 194: ok 9927 194: ok 9928 194: ok 9929 194: ok 9930 194: ok 9931 194: ok 9932 194: ok 9933 194: ok 9934 194: ok 9935 194: ok 9936 194: ok 9937 194: ok 9938 194: ok 9939 194: ok 9940 194: ok 9941 194: ok 9942 194: ok 9943 194: ok 9944 194: ok 9945 194: ok 9946 194: ok 9947 194: ok 9948 194: ok 9949 194: ok 9950 194: ok 9951 194: ok 9952 194: ok 9953 194: ok 9954 194: ok 9955 194: ok 9956 194: ok 9957 194: ok 9958 194: ok 9959 194: ok 9960 194: ok 9961 194: ok 9962 194: ok 9963 194: ok 9964 194: ok 9965 194: ok 9966 194: ok 9967 194: ok 9968 194: ok 9969 194: ok 9970 194: ok 9971 194: ok 9972 194: ok 9973 194: ok 9974 194: ok 9975 194: ok 9976 194: ok 9977 194: ok 9978 194: ok 9979 194: ok 9980 194: ok 9981 194: ok 9982 194: ok 9983 194: ok 9984 194: ok 9985 194: ok 9986 194: ok 9987 194: ok 9988 194: ok 9989 194: ok 9990 194: ok 9991 194: ok 9992 194: ok 9993 194: ok 9994 194: ok 9995 194: ok 9996 194: ok 9997 194: ok 9998 194: ok 9999 194: ok 10000 194: ok 10001 194: ok 10002 194: ok 10003 194: ok 10004 194: ok 10005 194: ok 10006 194: ok 10007 194: ok 10008 194: ok 10009 194: ok 10010 194: ok 10011 194: ok 10012 194: ok 10013 194: ok 10014 194: ok 10015 194: ok 10016 194: ok 10017 194: ok 10018 194: ok 10019 194: ok 10020 194: ok 10021 194: ok 10022 194: ok 10023 194: ok 10024 194: ok 10025 194: ok 10026 194: ok 10027 194: ok 10028 194: ok 10029 194: ok 10030 194: ok 10031 194: ok 10032 194: ok 10033 194: ok 10034 194: ok 10035 194: ok 10036 194: ok 10037 194: ok 10038 194: ok 10039 194: ok 10040 194: ok 10041 194: ok 10042 194: ok 10043 194: ok 10044 194: ok 10045 194: ok 10046 194: ok 10047 194: ok 10048 194: ok 10049 194: ok 10050 194: ok 10051 194: ok 10052 194: ok 10053 194: ok 10054 194: ok 10055 194: ok 10056 194: ok 10057 194: ok 10058 194: ok 10059 194: ok 10060 194: ok 10061 194: ok 10062 194: ok 10063 194: ok 10064 194: ok 10065 194: ok 10066 194: ok 10067 194: ok 10068 194: ok 10069 194: ok 10070 194: ok 10071 194: ok 10072 194: ok 10073 194: ok 10074 194: ok 10075 194: ok 10076 194: ok 10077 194: ok 10078 194: ok 10079 194: ok 10080 194: ok 10081 194: ok 10082 194: ok 10083 194: ok 10084 194: ok 10085 194: ok 10086 194: ok 10087 194: ok 10088 194: ok 10089 194: ok 10090 194: ok 10091 194: ok 10092 194: ok 10093 194: ok 10094 194: ok 10095 194: ok 10096 194: ok 10097 194: ok 10098 194: ok 10099 194: ok 10100 194: ok 10101 194: ok 10102 194: ok 10103 194: ok 10104 194: ok 10105 194: ok 10106 194: ok 10107 194: ok 10108 194: ok 10109 194: ok 10110 194: ok 10111 194: ok 10112 194: ok 10113 194: ok 10114 194: ok 10115 194: ok 10116 194: ok 10117 194: ok 10118 194: ok 10119 194: ok 10120 194: ok 10121 194: ok 10122 194: ok 10123 194: ok 10124 194: ok 10125 194: ok 10126 194: ok 10127 194: ok 10128 194: ok 10129 194: ok 10130 194: ok 10131 194: ok 10132 194: ok 10133 194: ok 10134 194: ok 10135 194: ok 10136 194: ok 10137 194: ok 10138 194: ok 10139 194: ok 10140 194: ok 10141 194: ok 10142 194: ok 10143 194: ok 10144 194: ok 10145 194: ok 10146 194: ok 10147 194: ok 10148 194: ok 10149 194: ok 10150 194: ok 10151 194: ok 10152 194: ok 10153 194: ok 10154 194: ok 10155 194: ok 10156 194: ok 10157 194: ok 10158 194: ok 10159 194: ok 10160 194: ok 10161 194: ok 10162 194: ok 10163 194: ok 10164 194: ok 10165 194: ok 10166 194: ok 10167 194: ok 10168 194: ok 10169 194: ok 10170 194: ok 10171 194: ok 10172 194: ok 10173 194: ok 10174 194: ok 10175 194: ok 10176 194: ok 10177 194: ok 10178 194: ok 10179 194: ok 10180 194: ok 10181 194: ok 10182 194: ok 10183 194: ok 10184 194: ok 10185 194: ok 10186 194: ok 10187 194: ok 10188 194: ok 10189 194: ok 10190 194: ok 10191 194: ok 10192 194: ok 10193 194: ok 10194 194: ok 10195 194: ok 10196 194: ok 10197 194: ok 10198 194: ok 10199 194: ok 10200 194: ok 10201 194: ok 10202 194: ok 10203 194: ok 10204 194: ok 10205 194: ok 10206 194: ok 10207 194: ok 10208 194: ok 10209 194: ok 10210 194: ok 10211 194: ok 10212 194: ok 10213 194: ok 10214 194: ok 10215 194: ok 10216 194: ok 10217 194: ok 10218 194: ok 10219 194: ok 10220 194: ok 10221 194: ok 10222 194: ok 10223 194: ok 10224 194: ok 10225 194: ok 10226 194: ok 10227 194: ok 10228 194: ok 10229 194: ok 10230 194: ok 10231 194: ok 10232 194: ok 10233 194: ok 10234 194: ok 10235 194: ok 10236 194: ok 10237 194: ok 10238 194: ok 10239 194: ok 10240 194: ok 10241 194: ok 10242 194: ok 10243 194: ok 10244 194: ok 10245 194: ok 10246 194: ok 10247 194: ok 10248 194: ok 10249 194: ok 10250 194: ok 10251 194: ok 10252 194: ok 10253 194: ok 10254 194: ok 10255 194: ok 10256 194: ok 10257 194: ok 10258 194: ok 10259 194: ok 10260 194: ok 10261 194: ok 10262 194: ok 10263 194: ok 10264 194: ok 10265 194: ok 10266 194: ok 10267 194: ok 10268 194: ok 10269 194: ok 10270 194: ok 10271 194: ok 10272 194: ok 10273 194: ok 10274 194: ok 10275 194: ok 10276 194: ok 10277 194: ok 10278 194: ok 10279 194: ok 10280 194: ok 10281 194: ok 10282 194: ok 10283 194: ok 10284 194: ok 10285 194: ok 10286 194: ok 10287 194: ok 10288 194: ok 10289 194: ok 10290 194: ok 10291 194: ok 10292 194: ok 10293 194: ok 10294 194: ok 10295 194: ok 10296 194: ok 10297 194: ok 10298 194: ok 10299 194: ok 10300 194: ok 10301 194: ok 10302 194: ok 10303 194: ok 10304 194: ok 10305 194: ok 10306 194: ok 10307 194: ok 10308 194: ok 10309 194: ok 10310 194: ok 10311 194: ok 10312 194: ok 10313 194: ok 10314 194: ok 10315 194: ok 10316 194: ok 10317 194: ok 10318 194: ok 10319 194: ok 10320 194: ok 10321 194: ok 10322 194: ok 10323 194: ok 10324 194: ok 10325 194: ok 10326 194: ok 10327 194: ok 10328 194: ok 10329 194: ok 10330 194: ok 10331 194: ok 10332 194: ok 10333 194: ok 10334 194: ok 10335 194: ok 10336 194: ok 10337 194: ok 10338 194: ok 10339 194: ok 10340 194: ok 10341 194: ok 10342 194: ok 10343 194: ok 10344 194: ok 10345 194: ok 10346 194: ok 10347 194: ok 10348 194: ok 10349 194: ok 10350 194: ok 10351 194: ok 10352 194: ok 10353 194: ok 10354 194: ok 10355 194: ok 10356 194: ok 10357 194: ok 10358 194: ok 10359 194: ok 10360 194: ok 10361 194: ok 10362 194: ok 10363 194: ok 10364 194: ok 10365 194: ok 10366 194: ok 10367 194: ok 10368 194: ok 10369 194: ok 10370 194: ok 10371 194: ok 10372 194: ok 10373 194: ok 10374 194: ok 10375 194: ok 10376 194: ok 10377 194: ok 10378 194: ok 10379 194: ok 10380 194: ok 10381 194: ok 10382 194: ok 10383 194: ok 10384 194: ok 10385 194: ok 10386 194: ok 10387 194: ok 10388 194: ok 10389 194: ok 10390 194: ok 10391 194: ok 10392 194: ok 10393 194: ok 10394 194: ok 10395 194: ok 10396 194: ok 10397 194: ok 10398 194: ok 10399 194: ok 10400 194: ok 10401 194: ok 10402 194: ok 10403 194: ok 10404 194: ok 10405 194: ok 10406 194: ok 10407 194: ok 10408 194: ok 10409 194: ok 10410 194: ok 10411 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10554 194: ok 10555 194: ok 10556 194: ok 10557 194: ok 10558 194: ok 10559 194: ok 10560 194: ok 10561 194: ok 10562 194: ok 10563 194: ok 10564 194: ok 10565 194: ok 10566 194: ok 10567 194: ok 10568 194: ok 10569 194: ok 10570 194: ok 10571 194: ok 10572 194: ok 10573 194: ok 10574 194: ok 10575 194: ok 10576 194: ok 10577 194: ok 10578 194: ok 10579 194: ok 10580 194: ok 10581 194: ok 10582 194: ok 10583 194: ok 10584 194: ok 10585 194: ok 10586 194: ok 10587 194: ok 10588 194: ok 10589 194: ok 10590 194: ok 10591 194: ok 10592 194: ok 10593 194: ok 10594 194: ok 10595 194: ok 10596 194: ok 10597 194: ok 10598 194: ok 10599 194: ok 10600 194: ok 10601 194: ok 10602 194: ok 10603 194: ok 10604 194: ok 10605 194: ok 10606 194: ok 10607 194: ok 10608 194: ok 10609 194: ok 10610 194: ok 10611 194: ok 10612 194: ok 10613 194: ok 10614 194: ok 10615 194: ok 10616 194: ok 10617 194: ok 10618 194: ok 10619 194: ok 10620 194: ok 10621 194: ok 10622 194: ok 10623 194: ok 10624 194: ok 10625 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ok 10911 194: ok 10912 194: ok 10913 194: ok 10914 194: ok 10915 194: ok 10916 194: ok 10917 194: ok 10918 194: ok 10919 194: ok 10920 194: ok 10921 194: ok 10922 194: ok 10923 194: ok 10924 194: ok 10925 194: ok 10926 194: ok 10927 194: ok 10928 194: ok 10929 194: ok 10930 194: ok 10931 194: ok 10932 194: ok 10933 194: ok 10934 194: ok 10935 194: ok 10936 194: ok 10937 194: ok 10938 194: ok 10939 194: ok 10940 194: ok 10941 194: ok 10942 194: ok 10943 194: ok 10944 194: ok 10945 194: ok 10946 194: ok 10947 194: ok 10948 194: ok 10949 194: ok 10950 194: ok 10951 194: ok 10952 194: ok 10953 194: ok 10954 194: ok 10955 194: ok 10956 194: ok 10957 194: ok 10958 194: ok 10959 194: ok 10960 194: ok 10961 194: ok 10962 194: ok 10963 194: ok 10964 194: ok 10965 194: ok 10966 194: ok 10967 194: ok 10968 194: ok 10969 194: ok 10970 194: ok 10971 194: ok 10972 194: ok 10973 194: ok 10974 194: ok 10975 194: ok 10976 194: ok 10977 194: ok 10978 194: ok 10979 194: ok 10980 194: ok 10981 194: ok 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ok 11125 194: ok 11126 194: ok 11127 194: ok 11128 194: ok 11129 194: ok 11130 194: ok 11131 194: ok 11132 194: ok 11133 194: ok 11134 194: ok 11135 194: ok 11136 194: ok 11137 194: ok 11138 194: ok 11139 194: ok 11140 194: ok 11141 194: ok 11142 194: ok 11143 194: ok 11144 194: ok 11145 194: ok 11146 194: ok 11147 194: ok 11148 194: ok 11149 194: ok 11150 194: ok 11151 194: ok 11152 194: ok 11153 194: ok 11154 194: ok 11155 194: ok 11156 194: ok 11157 194: ok 11158 194: ok 11159 194: ok 11160 194: ok 11161 194: ok 11162 194: ok 11163 194: ok 11164 194: ok 11165 194: ok 11166 194: ok 11167 194: ok 11168 194: ok 11169 194: ok 11170 194: ok 11171 194: ok 11172 194: ok 11173 194: ok 11174 194: ok 11175 194: ok 11176 194: ok 11177 194: ok 11178 194: ok 11179 194: ok 11180 194: ok 11181 194: ok 11182 194: ok 11183 194: ok 11184 194: ok 11185 194: ok 11186 194: ok 11187 194: ok 11188 194: ok 11189 194: ok 11190 194: ok 11191 194: ok 11192 194: ok 11193 194: ok 11194 194: ok 11195 194: ok 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ok 11339 194: ok 11340 194: ok 11341 194: ok 11342 194: ok 11343 194: ok 11344 194: ok 11345 194: ok 11346 194: ok 11347 194: ok 11348 194: ok 11349 194: ok 11350 194: ok 11351 194: ok 11352 194: ok 11353 194: ok 11354 194: ok 11355 194: ok 11356 194: ok 11357 194: ok 11358 194: ok 11359 194: ok 11360 194: ok 11361 194: ok 11362 194: ok 11363 194: ok 11364 194: ok 11365 194: ok 11366 194: ok 11367 194: ok 11368 194: ok 11369 194: ok 11370 194: ok 11371 194: ok 11372 194: ok 11373 194: ok 11374 194: ok 11375 194: ok 11376 194: ok 11377 194: ok 11378 194: ok 11379 194: ok 11380 194: ok 11381 194: ok 11382 194: ok 11383 194: ok 11384 194: ok 11385 194: ok 11386 194: ok 11387 194: ok 11388 194: ok 11389 194: ok 11390 194: ok 11391 194: ok 11392 194: ok 11393 194: ok 11394 194: ok 11395 194: ok 11396 194: ok 11397 194: ok 11398 194: ok 11399 194: ok 11400 194: ok 11401 194: ok 11402 194: ok 11403 194: ok 11404 194: ok 11405 194: ok 11406 194: ok 11407 194: ok 11408 194: ok 11409 194: ok 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ok 11553 194: ok 11554 194: ok 11555 194: ok 11556 194: ok 11557 194: ok 11558 194: ok 11559 194: ok 11560 194: ok 11561 194: ok 11562 194: ok 11563 194: ok 11564 194: ok 11565 194: ok 11566 194: ok 11567 194: ok 11568 194: ok 11569 194: ok 11570 194: ok 11571 194: ok 11572 194: ok 11573 194: ok 11574 194: ok 11575 194: ok 11576 194: ok 11577 194: ok 11578 194: ok 11579 194: ok 11580 194: ok 11581 194: ok 11582 194: ok 11583 194: ok 11584 194: ok 11585 194: ok 11586 194: ok 11587 194: ok 11588 194: ok 11589 194: ok 11590 194: ok 11591 194: ok 11592 194: ok 11593 194: ok 11594 194: ok 11595 194: ok 11596 194: ok 11597 194: ok 11598 194: ok 11599 194: ok 11600 194: ok 11601 194: ok 11602 194: ok 11603 194: ok 11604 194: ok 11605 194: ok 11606 194: ok 11607 194: ok 11608 194: ok 11609 194: ok 11610 194: ok 11611 194: ok 11612 194: ok 11613 194: ok 11614 194: ok 11615 194: ok 11616 194: ok 11617 194: ok 11618 194: ok 11619 194: ok 11620 194: ok 11621 194: ok 11622 194: ok 11623 194: ok 11624 194: ok 11625 194: ok 11626 194: ok 11627 194: ok 11628 194: ok 11629 194: ok 11630 194: ok 11631 194: ok 11632 194: ok 11633 194: ok 11634 194: ok 11635 194: ok 11636 194: ok 11637 194: ok 11638 194: ok 11639 194: ok 11640 194: ok 11641 194: ok 11642 194: ok 11643 194: ok 11644 194: ok 11645 194: ok 11646 194: ok 11647 194: ok 11648 194: ok 11649 194: ok 11650 194: ok 11651 194: ok 11652 194: ok 11653 194: ok 11654 194: ok 11655 194: ok 11656 194: ok 11657 194: ok 11658 194: ok 11659 194: ok 11660 194: ok 11661 194: ok 11662 194: ok 11663 194: ok 11664 194: ok 11665 194: ok 11666 194: ok 11667 194: ok 11668 194: ok 11669 194: ok 11670 194: ok 11671 194: ok 11672 194: ok 11673 194: ok 11674 194: ok 11675 194: ok 11676 194: ok 11677 194: ok 11678 194: ok 11679 194: ok 11680 194: ok 11681 194: ok 11682 194: ok 11683 194: ok 11684 194: ok 11685 194: ok 11686 194: ok 11687 194: ok 11688 194: ok 11689 194: ok 11690 194: ok 11691 194: ok 11692 194: ok 11693 194: ok 11694 194: ok 11695 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ok 11767 194: ok 11768 194: ok 11769 194: ok 11770 194: ok 11771 194: ok 11772 194: ok 11773 194: ok 11774 194: ok 11775 194: ok 11776 194: ok 11777 194: ok 11778 194: ok 11779 194: ok 11780 194: ok 11781 194: ok 11782 194: ok 11783 194: ok 11784 194: ok 11785 194: ok 11786 194: ok 11787 194: ok 11788 194: ok 11789 194: ok 11790 194: ok 11791 194: ok 11792 194: ok 11793 194: ok 11794 194: ok 11795 194: ok 11796 194: ok 11797 194: ok 11798 194: ok 11799 194: ok 11800 194: ok 11801 194: ok 11802 194: ok 11803 194: ok 11804 194: ok 11805 194: ok 11806 194: ok 11807 194: ok 11808 194: ok 11809 194: ok 11810 194: ok 11811 194: ok 11812 194: ok 11813 194: ok 11814 194: ok 11815 194: ok 11816 194: ok 11817 194: ok 11818 194: ok 11819 194: ok 11820 194: ok 11821 194: ok 11822 194: ok 11823 194: ok 11824 194: ok 11825 194: ok 11826 194: ok 11827 194: ok 11828 194: ok 11829 194: ok 11830 194: ok 11831 194: ok 11832 194: ok 11833 194: ok 11834 194: ok 11835 194: ok 11836 194: ok 11837 194: ok 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ok 11981 194: ok 11982 194: ok 11983 194: ok 11984 194: ok 11985 194: ok 11986 194: ok 11987 194: ok 11988 194: ok 11989 194: ok 11990 194: ok 11991 194: ok 11992 194: ok 11993 194: ok 11994 194: ok 11995 194: ok 11996 194: ok 11997 194: ok 11998 194: ok 11999 194: ok 12000 194: ok 12001 194: ok 12002 194: ok 12003 194: ok 12004 194: ok 12005 194: ok 12006 194: ok 12007 194: ok 12008 194: ok 12009 194: ok 12010 194: ok 12011 194: ok 12012 194: ok 12013 194: ok 12014 194: ok 12015 194: ok 12016 194: ok 12017 194: ok 12018 194: ok 12019 194: ok 12020 194: ok 12021 194: ok 12022 194: ok 12023 194: ok 12024 194: ok 12025 194: ok 12026 194: ok 12027 194: ok 12028 194: ok 12029 194: ok 12030 194: ok 12031 194: ok 12032 194: ok 12033 194: ok 12034 194: ok 12035 194: ok 12036 194: ok 12037 194: ok 12038 194: ok 12039 194: ok 12040 194: ok 12041 194: ok 12042 194: ok 12043 194: ok 12044 194: ok 12045 194: ok 12046 194: ok 12047 194: ok 12048 194: ok 12049 194: ok 12050 194: ok 12051 194: ok 12052 194: ok 12053 194: ok 12054 194: ok 12055 194: ok 12056 194: ok 12057 194: ok 12058 194: ok 12059 194: ok 12060 194: ok 12061 194: ok 12062 194: ok 12063 194: ok 12064 194: ok 12065 194: ok 12066 194: ok 12067 194: ok 12068 194: ok 12069 194: ok 12070 194: ok 12071 194: ok 12072 194: ok 12073 194: ok 12074 194: ok 12075 194: ok 12076 194: ok 12077 194: ok 12078 194: ok 12079 194: ok 12080 194: ok 12081 194: ok 12082 194: ok 12083 194: ok 12084 194: ok 12085 194: ok 12086 194: ok 12087 194: ok 12088 194: ok 12089 194: ok 12090 194: ok 12091 194: ok 12092 194: ok 12093 194: ok 12094 194: ok 12095 194: ok 12096 194: ok 12097 194: ok 12098 194: ok 12099 194: ok 12100 194: ok 12101 194: ok 12102 194: ok 12103 194: ok 12104 194: ok 12105 194: ok 12106 194: ok 12107 194: ok 12108 194: ok 12109 194: ok 12110 194: ok 12111 194: ok 12112 194: ok 12113 194: ok 12114 194: ok 12115 194: ok 12116 194: ok 12117 194: ok 12118 194: ok 12119 194: ok 12120 194: ok 12121 194: ok 12122 194: ok 12123 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ok 12195 194: ok 12196 194: ok 12197 194: ok 12198 194: ok 12199 194: ok 12200 194: ok 12201 194: ok 12202 194: ok 12203 194: ok 12204 194: ok 12205 194: ok 12206 194: ok 12207 194: ok 12208 194: ok 12209 194: ok 12210 194: ok 12211 194: ok 12212 194: ok 12213 194: ok 12214 194: ok 12215 194: ok 12216 194: ok 12217 194: ok 12218 194: ok 12219 194: ok 12220 194: ok 12221 194: ok 12222 194: ok 12223 194: ok 12224 194: ok 12225 194: ok 12226 194: ok 12227 194: ok 12228 194: ok 12229 194: ok 12230 194: ok 12231 194: ok 12232 194: ok 12233 194: ok 12234 194: ok 12235 194: ok 12236 194: ok 12237 194: ok 12238 194: ok 12239 194: ok 12240 194: ok 12241 194: ok 12242 194: ok 12243 194: ok 12244 194: ok 12245 194: ok 12246 194: ok 12247 194: ok 12248 194: ok 12249 194: ok 12250 194: ok 12251 194: ok 12252 194: ok 12253 194: ok 12254 194: ok 12255 194: ok 12256 194: ok 12257 194: ok 12258 194: ok 12259 194: ok 12260 194: ok 12261 194: ok 12262 194: ok 12263 194: ok 12264 194: ok 12265 194: ok 12266 194: ok 12267 194: ok 12268 194: ok 12269 194: ok 12270 194: ok 12271 194: ok 12272 194: ok 12273 194: ok 12274 194: ok 12275 194: ok 12276 194: ok 12277 194: ok 12278 194: ok 12279 194: ok 12280 194: ok 12281 194: ok 12282 194: ok 12283 194: ok 12284 194: ok 12285 194: ok 12286 194: ok 12287 194: ok 12288 194: ok 12289 194: ok 12290 194: ok 12291 194: ok 12292 194: ok 12293 194: ok 12294 194: ok 12295 194: ok 12296 194: ok 12297 194: ok 12298 194: ok 12299 194: ok 12300 194: ok 12301 194: ok 12302 194: ok 12303 194: ok 12304 194: ok 12305 194: ok 12306 194: ok 12307 194: ok 12308 194: ok 12309 194: ok 12310 194: ok 12311 194: ok 12312 194: ok 12313 194: ok 12314 194: ok 12315 194: ok 12316 194: ok 12317 194: ok 12318 194: ok 12319 194: ok 12320 194: ok 12321 194: ok 12322 194: ok 12323 194: ok 12324 194: ok 12325 194: ok 12326 194: ok 12327 194: ok 12328 194: ok 12329 194: ok 12330 194: ok 12331 194: ok 12332 194: ok 12333 194: ok 12334 194: ok 12335 194: ok 12336 194: ok 12337 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ok 12409 194: ok 12410 194: ok 12411 194: ok 12412 194: ok 12413 194: ok 12414 194: ok 12415 194: ok 12416 194: ok 12417 194: ok 12418 194: ok 12419 194: ok 12420 194: ok 12421 194: ok 12422 194: ok 12423 194: ok 12424 194: ok 12425 194: ok 12426 194: ok 12427 194: ok 12428 194: ok 12429 194: ok 12430 194: ok 12431 194: ok 12432 194: ok 12433 194: ok 12434 194: ok 12435 194: ok 12436 194: ok 12437 194: ok 12438 194: ok 12439 194: ok 12440 194: ok 12441 194: ok 12442 194: ok 12443 194: ok 12444 194: ok 12445 194: ok 12446 194: ok 12447 194: ok 12448 194: ok 12449 194: ok 12450 194: ok 12451 194: ok 12452 194: ok 12453 194: ok 12454 194: ok 12455 194: ok 12456 194: ok 12457 194: ok 12458 194: ok 12459 194: ok 12460 194: ok 12461 194: ok 12462 194: ok 12463 194: ok 12464 194: ok 12465 194: ok 12466 194: ok 12467 194: ok 12468 194: ok 12469 194: ok 12470 194: ok 12471 194: ok 12472 194: ok 12473 194: ok 12474 194: ok 12475 194: ok 12476 194: ok 12477 194: ok 12478 194: ok 12479 194: ok 12480 194: ok 12481 194: ok 12482 194: ok 12483 194: ok 12484 194: ok 12485 194: ok 12486 194: ok 12487 194: ok 12488 194: ok 12489 194: ok 12490 194: ok 12491 194: ok 12492 194: ok 12493 194: ok 12494 194: ok 12495 194: ok 12496 194: ok 12497 194: ok 12498 194: ok 12499 194: ok 12500 194: ok 12501 194: ok 12502 194: ok 12503 194: ok 12504 194: ok 12505 194: ok 12506 194: ok 12507 194: ok 12508 194: ok 12509 194: ok 12510 194: ok 12511 194: ok 12512 194: ok 12513 194: ok 12514 194: ok 12515 194: ok 12516 194: ok 12517 194: ok 12518 194: ok 12519 194: ok 12520 194: ok 12521 194: ok 12522 194: ok 12523 194: ok 12524 194: ok 12525 194: ok 12526 194: ok 12527 194: ok 12528 194: ok 12529 194: ok 12530 194: ok 12531 194: ok 12532 194: ok 12533 194: ok 12534 194: ok 12535 194: ok 12536 194: ok 12537 194: ok 12538 194: ok 12539 194: ok 12540 194: ok 12541 194: ok 12542 194: ok 12543 194: ok 12544 194: ok 12545 194: ok 12546 194: ok 12547 194: ok 12548 194: ok 12549 194: ok 12550 194: ok 12551 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ok 12623 194: ok 12624 194: ok 12625 194: ok 12626 194: ok 12627 194: ok 12628 194: ok 12629 194: ok 12630 194: ok 12631 194: ok 12632 194: ok 12633 194: ok 12634 194: ok 12635 194: ok 12636 194: ok 12637 194: ok 12638 194: ok 12639 194: ok 12640 194: ok 12641 194: ok 12642 194: ok 12643 194: ok 12644 194: ok 12645 194: ok 12646 194: ok 12647 194: ok 12648 194: ok 12649 194: ok 12650 194: ok 12651 194: ok 12652 194: ok 12653 194: ok 12654 194: ok 12655 194: ok 12656 194: ok 12657 194: ok 12658 194: ok 12659 194: ok 12660 194: ok 12661 194: ok 12662 194: ok 12663 194: ok 12664 194: ok 12665 194: ok 12666 194: ok 12667 194: ok 12668 194: ok 12669 194: ok 12670 194: ok 12671 194: ok 12672 194: ok 12673 194: ok 12674 194: ok 12675 194: ok 12676 194: ok 12677 194: ok 12678 194: ok 12679 194: ok 12680 194: ok 12681 194: ok 12682 194: ok 12683 194: ok 12684 194: ok 12685 194: ok 12686 194: ok 12687 194: ok 12688 194: ok 12689 194: ok 12690 194: ok 12691 194: ok 12692 194: ok 12693 194: ok 12694 194: ok 12695 194: ok 12696 194: ok 12697 194: ok 12698 194: ok 12699 194: ok 12700 194: ok 12701 194: ok 12702 194: ok 12703 194: ok 12704 194: ok 12705 194: ok 12706 194: ok 12707 194: ok 12708 194: ok 12709 194: ok 12710 194: ok 12711 194: ok 12712 194: ok 12713 194: ok 12714 194: ok 12715 194: ok 12716 194: ok 12717 194: ok 12718 194: ok 12719 194: ok 12720 194: ok 12721 194: ok 12722 194: ok 12723 194: ok 12724 194: ok 12725 194: ok 12726 194: ok 12727 194: ok 12728 194: ok 12729 194: ok 12730 194: ok 12731 194: ok 12732 194: ok 12733 194: ok 12734 194: ok 12735 194: ok 12736 194: ok 12737 194: ok 12738 194: ok 12739 194: ok 12740 194: ok 12741 194: ok 12742 194: ok 12743 194: ok 12744 194: ok 12745 194: ok 12746 194: ok 12747 194: ok 12748 194: ok 12749 194: ok 12750 194: ok 12751 194: ok 12752 194: ok 12753 194: ok 12754 194: ok 12755 194: ok 12756 194: ok 12757 194: ok 12758 194: ok 12759 194: ok 12760 194: ok 12761 194: ok 12762 194: ok 12763 194: ok 12764 194: ok 12765 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ok 12837 194: ok 12838 194: ok 12839 194: ok 12840 194: ok 12841 194: ok 12842 194: ok 12843 194: ok 12844 194: ok 12845 194: ok 12846 194: ok 12847 194: ok 12848 194: ok 12849 194: ok 12850 194: ok 12851 194: ok 12852 194: ok 12853 194: ok 12854 194: ok 12855 194: ok 12856 194: ok 12857 194: ok 12858 194: ok 12859 194: ok 12860 194: ok 12861 194: ok 12862 194: ok 12863 194: ok 12864 194: ok 12865 194: ok 12866 194: ok 12867 194: ok 12868 194: ok 12869 194: ok 12870 194: ok 12871 194: ok 12872 194: ok 12873 194: ok 12874 194: ok 12875 194: ok 12876 194: ok 12877 194: ok 12878 194: ok 12879 194: ok 12880 194: ok 12881 194: ok 12882 194: ok 12883 194: ok 12884 194: ok 12885 194: ok 12886 194: ok 12887 194: ok 12888 194: ok 12889 194: ok 12890 194: ok 12891 194: ok 12892 194: ok 12893 194: ok 12894 194: ok 12895 194: ok 12896 194: ok 12897 194: ok 12898 194: ok 12899 194: ok 12900 194: ok 12901 194: ok 12902 194: ok 12903 194: ok 12904 194: ok 12905 194: ok 12906 194: ok 12907 194: ok 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ok 13051 194: ok 13052 194: ok 13053 194: ok 13054 194: ok 13055 194: ok 13056 194: ok 13057 194: ok 13058 194: ok 13059 194: ok 13060 194: ok 13061 194: ok 13062 194: ok 13063 194: ok 13064 194: ok 13065 194: ok 13066 194: ok 13067 194: ok 13068 194: ok 13069 194: ok 13070 194: ok 13071 194: ok 13072 194: ok 13073 194: ok 13074 194: ok 13075 194: ok 13076 194: ok 13077 194: ok 13078 194: ok 13079 194: ok 13080 194: ok 13081 194: ok 13082 194: ok 13083 194: ok 13084 194: ok 13085 194: ok 13086 194: ok 13087 194: ok 13088 194: ok 13089 194: ok 13090 194: ok 13091 194: ok 13092 194: ok 13093 194: ok 13094 194: ok 13095 194: ok 13096 194: ok 13097 194: ok 13098 194: ok 13099 194: ok 13100 194: ok 13101 194: ok 13102 194: ok 13103 194: ok 13104 194: ok 13105 194: ok 13106 194: ok 13107 194: ok 13108 194: ok 13109 194: ok 13110 194: ok 13111 194: ok 13112 194: ok 13113 194: ok 13114 194: ok 13115 194: ok 13116 194: ok 13117 194: ok 13118 194: ok 13119 194: ok 13120 194: ok 13121 194: ok 13122 194: ok 13123 194: ok 13124 194: ok 13125 194: ok 13126 194: ok 13127 194: ok 13128 194: ok 13129 194: ok 13130 194: ok 13131 194: ok 13132 194: ok 13133 194: ok 13134 194: ok 13135 194: ok 13136 194: ok 13137 194: ok 13138 194: ok 13139 194: ok 13140 194: ok 13141 194: ok 13142 194: ok 13143 194: ok 13144 194: ok 13145 194: ok 13146 194: ok 13147 194: ok 13148 194: ok 13149 194: ok 13150 194: ok 13151 194: ok 13152 194: ok 13153 194: ok 13154 194: ok 13155 194: ok 13156 194: ok 13157 194: ok 13158 194: ok 13159 194: ok 13160 194: ok 13161 194: ok 13162 194: ok 13163 194: ok 13164 194: ok 13165 194: ok 13166 194: ok 13167 194: ok 13168 194: ok 13169 194: ok 13170 194: ok 13171 194: ok 13172 194: ok 13173 194: ok 13174 194: ok 13175 194: ok 13176 194: ok 13177 194: ok 13178 194: ok 13179 194: ok 13180 194: ok 13181 194: ok 13182 194: ok 13183 194: ok 13184 194: ok 13185 194: ok 13186 194: ok 13187 194: ok 13188 194: ok 13189 194: ok 13190 194: ok 13191 194: ok 13192 194: ok 13193 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ok 13265 194: ok 13266 194: ok 13267 194: ok 13268 194: ok 13269 194: ok 13270 194: ok 13271 194: ok 13272 194: ok 13273 194: ok 13274 194: ok 13275 194: ok 13276 194: ok 13277 194: ok 13278 194: ok 13279 194: ok 13280 194: ok 13281 194: ok 13282 194: ok 13283 194: ok 13284 194: ok 13285 194: ok 13286 194: ok 13287 194: ok 13288 194: ok 13289 194: ok 13290 194: ok 13291 194: ok 13292 194: ok 13293 194: ok 13294 194: ok 13295 194: ok 13296 194: ok 13297 194: ok 13298 194: ok 13299 194: ok 13300 194: ok 13301 194: ok 13302 194: ok 13303 194: ok 13304 194: ok 13305 194: ok 13306 194: ok 13307 194: ok 13308 194: ok 13309 194: ok 13310 194: ok 13311 194: ok 13312 194: ok 13313 194: ok 13314 194: ok 13315 194: ok 13316 194: ok 13317 194: ok 13318 194: ok 13319 194: ok 13320 194: ok 13321 194: ok 13322 194: ok 13323 194: ok 13324 194: ok 13325 194: ok 13326 194: ok 13327 194: ok 13328 194: ok 13329 194: ok 13330 194: ok 13331 194: ok 13332 194: ok 13333 194: ok 13334 194: ok 13335 194: ok 13336 194: ok 13337 194: ok 13338 194: ok 13339 194: ok 13340 194: ok 13341 194: ok 13342 194: ok 13343 194: ok 13344 194: ok 13345 194: ok 13346 194: ok 13347 194: ok 13348 194: ok 13349 194: ok 13350 194: ok 13351 194: ok 13352 194: ok 13353 194: ok 13354 194: ok 13355 194: ok 13356 194: ok 13357 194: ok 13358 194: ok 13359 194: ok 13360 194: ok 13361 194: ok 13362 194: ok 13363 194: ok 13364 194: ok 13365 194: ok 13366 194: ok 13367 194: ok 13368 194: ok 13369 194: ok 13370 194: ok 13371 194: ok 13372 194: ok 13373 194: ok 13374 194: ok 13375 194: ok 13376 194: ok 13377 194: ok 13378 194: ok 13379 194: ok 13380 194: ok 13381 194: ok 13382 194: ok 13383 194: ok 13384 194: ok 13385 194: ok 13386 194: ok 13387 194: ok 13388 194: ok 13389 194: ok 13390 194: ok 13391 194: ok 13392 194: ok 13393 194: ok 13394 194: ok 13395 194: ok 13396 194: ok 13397 194: ok 13398 194: ok 13399 194: ok 13400 194: ok 13401 194: ok 13402 194: ok 13403 194: ok 13404 194: ok 13405 194: ok 13406 194: ok 13407 194: ok 13408 194: ok 13409 194: ok 13410 194: ok 13411 194: ok 13412 194: ok 13413 194: ok 13414 194: ok 13415 194: ok 13416 194: ok 13417 194: ok 13418 194: ok 13419 194: ok 13420 194: ok 13421 194: ok 13422 194: ok 13423 194: ok 13424 194: ok 13425 194: ok 13426 194: ok 13427 194: ok 13428 194: ok 13429 194: ok 13430 194: ok 13431 194: ok 13432 194: ok 13433 194: ok 13434 194: ok 13435 194: ok 13436 194: ok 13437 194: ok 13438 194: ok 13439 194: ok 13440 194: ok 13441 194: ok 13442 194: ok 13443 194: ok 13444 194: ok 13445 194: ok 13446 194: ok 13447 194: ok 13448 194: ok 13449 194: ok 13450 194: ok 13451 194: ok 13452 194: ok 13453 194: ok 13454 194: ok 13455 194: ok 13456 194: ok 13457 194: ok 13458 194: ok 13459 194: ok 13460 194: ok 13461 194: ok 13462 194: ok 13463 194: ok 13464 194: ok 13465 194: ok 13466 194: ok 13467 194: ok 13468 194: ok 13469 194: ok 13470 194: ok 13471 194: ok 13472 194: ok 13473 194: ok 13474 194: ok 13475 194: ok 13476 194: ok 13477 194: ok 13478 194: ok 13479 194: ok 13480 194: ok 13481 194: ok 13482 194: ok 13483 194: ok 13484 194: ok 13485 194: ok 13486 194: ok 13487 194: ok 13488 194: ok 13489 194: ok 13490 194: ok 13491 194: ok 13492 194: ok 13493 194: ok 13494 194: ok 13495 194: ok 13496 194: ok 13497 194: ok 13498 194: ok 13499 194: ok 13500 194: ok 13501 194: ok 13502 194: ok 13503 194: ok 13504 194: ok 13505 194: ok 13506 194: ok 13507 194: ok 13508 194: ok 13509 194: ok 13510 194: ok 13511 194: ok 13512 194: ok 13513 194: ok 13514 194: ok 13515 194: ok 13516 194: ok 13517 194: ok 13518 194: ok 13519 194: ok 13520 194: ok 13521 194: ok 13522 194: ok 13523 194: ok 13524 194: ok 13525 194: ok 13526 194: ok 13527 194: ok 13528 194: ok 13529 194: ok 13530 194: ok 13531 194: ok 13532 194: ok 13533 194: ok 13534 194: ok 13535 194: ok 13536 194: ok 13537 194: ok 13538 194: ok 13539 194: ok 13540 194: ok 13541 194: ok 13542 194: ok 13543 194: ok 13544 194: ok 13545 194: ok 13546 194: ok 13547 194: ok 13548 194: ok 13549 194: ok 13550 194: ok 13551 194: ok 13552 194: ok 13553 194: ok 13554 194: ok 13555 194: ok 13556 194: ok 13557 194: ok 13558 194: ok 13559 194: ok 13560 194: ok 13561 194: ok 13562 194: ok 13563 194: ok 13564 194: ok 13565 194: ok 13566 194: ok 13567 194: ok 13568 194: ok 13569 194: ok 13570 194: ok 13571 194: ok 13572 194: ok 13573 194: ok 13574 194: ok 13575 194: ok 13576 194: ok 13577 194: ok 13578 194: ok 13579 194: ok 13580 194: ok 13581 194: ok 13582 194: ok 13583 194: ok 13584 194: ok 13585 194: ok 13586 194: ok 13587 194: ok 13588 194: ok 13589 194: ok 13590 194: ok 13591 194: ok 13592 194: ok 13593 194: ok 13594 194: ok 13595 194: ok 13596 194: ok 13597 194: ok 13598 194: ok 13599 194: ok 13600 194: ok 13601 194: ok 13602 194: ok 13603 194: ok 13604 194: ok 13605 194: ok 13606 194: ok 13607 194: ok 13608 194: ok 13609 194: ok 13610 194: ok 13611 194: ok 13612 194: ok 13613 194: ok 13614 194: ok 13615 194: ok 13616 194: ok 13617 194: ok 13618 194: ok 13619 194: ok 13620 194: ok 13621 194: ok 13622 194: ok 13623 194: ok 13624 194: ok 13625 194: ok 13626 194: ok 13627 194: ok 13628 194: ok 13629 194: ok 13630 194: ok 13631 194: ok 13632 194: ok 13633 194: ok 13634 194: ok 13635 194: ok 13636 194: ok 13637 194: ok 13638 194: ok 13639 194: ok 13640 194: ok 13641 194: ok 13642 194: ok 13643 194: ok 13644 194: ok 13645 194: ok 13646 194: ok 13647 194: ok 13648 194: ok 13649 194: ok 13650 194: ok 13651 194: ok 13652 194: ok 13653 194: ok 13654 194: ok 13655 194: ok 13656 194: ok 13657 194: ok 13658 194: ok 13659 194: ok 13660 194: ok 13661 194: ok 13662 194: ok 13663 194: ok 13664 194: ok 13665 194: ok 13666 194: ok 13667 194: ok 13668 194: ok 13669 194: ok 13670 194: ok 13671 194: ok 13672 194: ok 13673 194: ok 13674 194: ok 13675 194: ok 13676 194: ok 13677 194: ok 13678 194: ok 13679 194: ok 13680 194: ok 13681 194: ok 13682 194: ok 13683 194: ok 13684 194: ok 13685 194: ok 13686 194: ok 13687 194: ok 13688 194: ok 13689 194: ok 13690 194: ok 13691 194: ok 13692 194: ok 13693 194: ok 13694 194: ok 13695 194: ok 13696 194: ok 13697 194: ok 13698 194: ok 13699 194: ok 13700 194: ok 13701 194: ok 13702 194: ok 13703 194: ok 13704 194: ok 13705 194: ok 13706 194: ok 13707 194: ok 13708 194: ok 13709 194: ok 13710 194: ok 13711 194: ok 13712 194: ok 13713 194: ok 13714 194: ok 13715 194: ok 13716 194: ok 13717 194: ok 13718 194: ok 13719 194: ok 13720 194: ok 13721 194: ok 13722 194: ok 13723 194: ok 13724 194: ok 13725 194: ok 13726 194: ok 13727 194: ok 13728 194: ok 13729 194: ok 13730 194: ok 13731 194: ok 13732 194: ok 13733 194: ok 13734 194: ok 13735 194: ok 13736 194: ok 13737 194: ok 13738 194: ok 13739 194: ok 13740 194: ok 13741 194: ok 13742 194: ok 13743 194: ok 13744 194: ok 13745 194: ok 13746 194: ok 13747 194: ok 13748 194: ok 13749 194: ok 13750 194: ok 13751 194: ok 13752 194: ok 13753 194: ok 13754 194: ok 13755 194: ok 13756 194: ok 13757 194: ok 13758 194: ok 13759 194: ok 13760 194: ok 13761 194: ok 13762 194: ok 13763 194: ok 13764 194: ok 13765 194: ok 13766 194: ok 13767 194: ok 13768 194: ok 13769 194: ok 13770 194: ok 13771 194: ok 13772 194: ok 13773 194: ok 13774 194: ok 13775 194: ok 13776 194: ok 13777 194: ok 13778 194: ok 13779 194: ok 13780 194: ok 13781 194: ok 13782 194: ok 13783 194: ok 13784 194: ok 13785 194: ok 13786 194: ok 13787 194: ok 13788 194: ok 13789 194: ok 13790 194: ok 13791 194: ok 13792 194: ok 13793 194: ok 13794 194: ok 13795 194: ok 13796 194: ok 13797 194: ok 13798 194: ok 13799 194: ok 13800 194: ok 13801 194: ok 13802 194: ok 13803 194: ok 13804 194: ok 13805 194: ok 13806 194: ok 13807 194: ok 13808 194: ok 13809 194: ok 13810 194: ok 13811 194: ok 13812 194: ok 13813 194: ok 13814 194: ok 13815 194: ok 13816 194: ok 13817 194: ok 13818 194: ok 13819 194: ok 13820 194: ok 13821 194: ok 13822 194: ok 13823 194: ok 13824 194: ok 13825 194: ok 13826 194: ok 13827 194: ok 13828 194: ok 13829 194: ok 13830 194: ok 13831 194: ok 13832 194: ok 13833 194: ok 13834 194: ok 13835 194: ok 13836 194: ok 13837 194: ok 13838 194: ok 13839 194: ok 13840 194: ok 13841 194: ok 13842 194: ok 13843 194: ok 13844 194: ok 13845 194: ok 13846 194: ok 13847 194: ok 13848 194: ok 13849 194: ok 13850 194: ok 13851 194: ok 13852 194: ok 13853 194: ok 13854 194: ok 13855 194: ok 13856 194: ok 13857 194: ok 13858 194: ok 13859 194: ok 13860 194: ok 13861 194: ok 13862 194: ok 13863 194: ok 13864 194: ok 13865 194: ok 13866 194: ok 13867 194: ok 13868 194: ok 13869 194: ok 13870 194: ok 13871 194: ok 13872 194: ok 13873 194: ok 13874 194: ok 13875 194: ok 13876 194: ok 13877 194: ok 13878 194: ok 13879 194: ok 13880 194: ok 13881 194: ok 13882 194: ok 13883 194: ok 13884 194: ok 13885 194: ok 13886 194: ok 13887 194: ok 13888 194: ok 13889 194: ok 13890 194: ok 13891 194: ok 13892 194: ok 13893 194: ok 13894 194: ok 13895 194: ok 13896 194: ok 13897 194: ok 13898 194: ok 13899 194: ok 13900 194: ok 13901 194: ok 13902 194: ok 13903 194: ok 13904 194: ok 13905 194: ok 13906 194: ok 13907 194: ok 13908 194: ok 13909 194: ok 13910 194: ok 13911 194: ok 13912 194: ok 13913 194: ok 13914 194: ok 13915 194: ok 13916 194: ok 13917 194: ok 13918 194: ok 13919 194: ok 13920 194: ok 13921 194: ok 13922 194: ok 13923 194: ok 13924 194: ok 13925 194: ok 13926 194: ok 13927 194: ok 13928 194: ok 13929 194: ok 13930 194: ok 13931 194: ok 13932 194: ok 13933 194: ok 13934 194: ok 13935 194: ok 13936 194: ok 13937 194: ok 13938 194: ok 13939 194: ok 13940 194: ok 13941 194: ok 13942 194: ok 13943 194: ok 13944 194: ok 13945 194: ok 13946 194: ok 13947 194: ok 13948 194: ok 13949 194: ok 13950 194: ok 13951 194: ok 13952 194: ok 13953 194: ok 13954 194: ok 13955 194: ok 13956 194: ok 13957 194: ok 13958 194: ok 13959 194: ok 13960 194: ok 13961 194: ok 13962 194: ok 13963 194: ok 13964 194: ok 13965 194: ok 13966 194: ok 13967 194: ok 13968 194: ok 13969 194: ok 13970 194: ok 13971 194: ok 13972 194: ok 13973 194: ok 13974 194: ok 13975 194: ok 13976 194: ok 13977 194: ok 13978 194: ok 13979 194: ok 13980 194: ok 13981 194: ok 13982 194: ok 13983 194: ok 13984 194: ok 13985 194: ok 13986 194: ok 13987 194: ok 13988 194: ok 13989 194: ok 13990 194: ok 13991 194: ok 13992 194: ok 13993 194: ok 13994 194: ok 13995 194: ok 13996 194: ok 13997 194: ok 13998 194: ok 13999 194: ok 14000 194: ok 14001 194: ok 14002 194: ok 14003 194: ok 14004 194: ok 14005 194: ok 14006 194: ok 14007 194: ok 14008 194: ok 14009 194: ok 14010 194: ok 14011 194: ok 14012 194: ok 14013 194: ok 14014 194: ok 14015 194: ok 14016 194: ok 14017 194: ok 14018 194: ok 14019 194: ok 14020 194: ok 14021 194: ok 14022 194: ok 14023 194: ok 14024 194: ok 14025 194: ok 14026 194: ok 14027 194: ok 14028 194: ok 14029 194: ok 14030 194: ok 14031 194: ok 14032 194: ok 14033 194: ok 14034 194: ok 14035 194: ok 14036 194: ok 14037 194: ok 14038 194: ok 14039 194: ok 14040 194: ok 14041 194: ok 14042 194: ok 14043 194: ok 14044 194: ok 14045 194: ok 14046 194: ok 14047 194: ok 14048 194: ok 14049 194: ok 14050 194: ok 14051 194: ok 14052 194: ok 14053 194: ok 14054 194: ok 14055 194: ok 14056 194: ok 14057 194: ok 14058 194: ok 14059 194: ok 14060 194: ok 14061 194: ok 14062 194: ok 14063 194: ok 14064 194: ok 14065 194: ok 14066 194: ok 14067 194: ok 14068 194: ok 14069 194: ok 14070 194: ok 14071 194: ok 14072 194: ok 14073 194: ok 14074 194: ok 14075 194: ok 14076 194: ok 14077 194: ok 14078 194: ok 14079 194: ok 14080 194: ok 14081 194: ok 14082 194: ok 14083 194: ok 14084 194: ok 14085 194: ok 14086 194: ok 14087 194: ok 14088 194: ok 14089 194: ok 14090 194: ok 14091 194: ok 14092 194: ok 14093 194: ok 14094 194: ok 14095 194: ok 14096 194: ok 14097 194: ok 14098 194: ok 14099 194: ok 14100 194: ok 14101 194: ok 14102 194: ok 14103 194: ok 14104 194: ok 14105 194: ok 14106 194: ok 14107 194: ok 14108 194: ok 14109 194: ok 14110 194: ok 14111 194: ok 14112 194: ok 14113 194: ok 14114 194: ok 14115 194: ok 14116 194: ok 14117 194: ok 14118 194: ok 14119 194: ok 14120 194: ok 14121 194: ok 14122 194: ok 14123 194: ok 14124 194: ok 14125 194: ok 14126 194: ok 14127 194: ok 14128 194: ok 14129 194: ok 14130 194: ok 14131 194: ok 14132 194: ok 14133 194: ok 14134 194: ok 14135 194: ok 14136 194: ok 14137 194: ok 14138 194: ok 14139 194: ok 14140 194: ok 14141 194: ok 14142 194: ok 14143 194: ok 14144 194: ok 14145 194: ok 14146 194: ok 14147 194: ok 14148 194: ok 14149 194: ok 14150 194: ok 14151 194: ok 14152 194: ok 14153 194: ok 14154 194: ok 14155 194: ok 14156 194: ok 14157 194: ok 14158 194: ok 14159 194: ok 14160 194: ok 14161 194: ok 14162 194: ok 14163 194: ok 14164 194: ok 14165 194: ok 14166 194: ok 14167 194: ok 14168 194: ok 14169 194: ok 14170 194: ok 14171 194: ok 14172 194: ok 14173 194: ok 14174 194: ok 14175 194: ok 14176 194: ok 14177 194: ok 14178 194: ok 14179 194: ok 14180 194: ok 14181 194: ok 14182 194: ok 14183 194: ok 14184 194: ok 14185 194: ok 14186 194: ok 14187 194: ok 14188 194: ok 14189 194: ok 14190 194: ok 14191 194: ok 14192 194: ok 14193 194: ok 14194 194: ok 14195 194: ok 14196 194: ok 14197 194: ok 14198 194: ok 14199 194: ok 14200 194: ok 14201 194: ok 14202 194: ok 14203 194: ok 14204 194: ok 14205 194: ok 14206 194: ok 14207 194: ok 14208 194: ok 14209 194: ok 14210 194: ok 14211 194: ok 14212 194: ok 14213 194: ok 14214 194: ok 14215 194: ok 14216 194: ok 14217 194: ok 14218 194: ok 14219 194: ok 14220 194: ok 14221 194: ok 14222 194: ok 14223 194: ok 14224 194: ok 14225 194: ok 14226 194: ok 14227 194: ok 14228 194: ok 14229 194: ok 14230 194: ok 14231 194: ok 14232 194: ok 14233 194: ok 14234 194: ok 14235 194: ok 14236 194: ok 14237 194: ok 14238 194: ok 14239 194: ok 14240 194: ok 14241 194: ok 14242 194: ok 14243 194: ok 14244 194: ok 14245 194: ok 14246 194: ok 14247 194: ok 14248 194: ok 14249 194: ok 14250 194: ok 14251 194: ok 14252 194: ok 14253 194: ok 14254 194: ok 14255 194: ok 14256 194: ok 14257 194: ok 14258 194: ok 14259 194: ok 14260 194: ok 14261 194: ok 14262 194: ok 14263 194: ok 14264 194: ok 14265 194: ok 14266 194: ok 14267 194: ok 14268 194: ok 14269 194: ok 14270 194: ok 14271 194: ok 14272 194: ok 14273 194: ok 14274 194: ok 14275 194: ok 14276 194: ok 14277 194: ok 14278 194: ok 14279 194: ok 14280 194: ok 14281 194: ok 14282 194: ok 14283 194: ok 14284 194: ok 14285 194: ok 14286 194: ok 14287 194: ok 14288 194: ok 14289 194: ok 14290 194: ok 14291 194: ok 14292 194: ok 14293 194: ok 14294 194: ok 14295 194: ok 14296 194: ok 14297 194: ok 14298 194: ok 14299 194: ok 14300 194: ok 14301 194: ok 14302 194: ok 14303 194: ok 14304 194: ok 14305 194: ok 14306 194: ok 14307 194: ok 14308 194: ok 14309 194: ok 14310 194: ok 14311 194: ok 14312 194: ok 14313 194: ok 14314 194: ok 14315 194: ok 14316 194: ok 14317 194: ok 14318 194: ok 14319 194: ok 14320 194: ok 14321 194: ok 14322 194: ok 14323 194: ok 14324 194: ok 14325 194: ok 14326 194: ok 14327 194: ok 14328 194: ok 14329 194: ok 14330 194: ok 14331 194: ok 14332 194: ok 14333 194: ok 14334 194: ok 14335 194: ok 14336 194: ok 14337 194: ok 14338 194: ok 14339 194: ok 14340 194: ok 14341 194: ok 14342 194: ok 14343 194: ok 14344 194: ok 14345 194: ok 14346 194: ok 14347 194: ok 14348 194: ok 14349 194: ok 14350 194: ok 14351 194: ok 14352 194: ok 14353 194: ok 14354 194: ok 14355 194: ok 14356 194: ok 14357 194: ok 14358 194: ok 14359 194: ok 14360 194: ok 14361 194: ok 14362 194: ok 14363 194: ok 14364 194: ok 14365 194: ok 14366 194: ok 14367 194: ok 14368 194: ok 14369 194: ok 14370 194: ok 14371 194: ok 14372 194: ok 14373 194: ok 14374 194: ok 14375 194: ok 14376 194: ok 14377 194: ok 14378 194: ok 14379 194: ok 14380 194: ok 14381 194: ok 14382 194: ok 14383 194: ok 14384 194: ok 14385 194: ok 14386 194: ok 14387 194: ok 14388 194: ok 14389 194: ok 14390 194: ok 14391 194: ok 14392 194: ok 14393 194: ok 14394 194: ok 14395 194: ok 14396 194: ok 14397 194: ok 14398 194: ok 14399 194: ok 14400 194: ok 14401 194: ok 14402 194: ok 14403 194: ok 14404 194: ok 14405 194: ok 14406 194: ok 14407 194: ok 14408 194: ok 14409 194: ok 14410 194: ok 14411 194: ok 14412 194: ok 14413 194: ok 14414 194: ok 14415 194: ok 14416 194: ok 14417 194: ok 14418 194: ok 14419 194: ok 14420 194: ok 14421 194: ok 14422 194: ok 14423 194: ok 14424 194: ok 14425 194: ok 14426 194: ok 14427 194: ok 14428 194: ok 14429 194: ok 14430 194: ok 14431 194: ok 14432 194: ok 14433 194: ok 14434 194: ok 14435 194: ok 14436 194: ok 14437 194: ok 14438 194: ok 14439 194: ok 14440 194: ok 14441 194: ok 14442 194: ok 14443 194: ok 14444 194: ok 14445 194: ok 14446 194: ok 14447 194: ok 14448 194: ok 14449 194: ok 14450 194: ok 14451 194: ok 14452 194: ok 14453 194: ok 14454 194: ok 14455 194: ok 14456 194: ok 14457 194: ok 14458 194: ok 14459 194: ok 14460 194: ok 14461 194: ok 14462 194: ok 14463 194: ok 14464 194: ok 14465 194: ok 14466 194: ok 14467 194: ok 14468 194: ok 14469 194: ok 14470 194: ok 14471 194: ok 14472 194: ok 14473 194: ok 14474 194: ok 14475 194: ok 14476 194: ok 14477 194: ok 14478 194: ok 14479 194: ok 14480 194: ok 14481 194: ok 14482 194: ok 14483 194: ok 14484 194: ok 14485 194: ok 14486 194: ok 14487 194: ok 14488 194: ok 14489 194: ok 14490 194: ok 14491 194: ok 14492 194: ok 14493 194: ok 14494 194: ok 14495 194: ok 14496 194: ok 14497 194: ok 14498 194: ok 14499 194: ok 14500 194: ok 14501 194: ok 14502 194: ok 14503 194: ok 14504 194: ok 14505 194: ok 14506 194: ok 14507 194: ok 14508 194: ok 14509 194: ok 14510 194: ok 14511 194: ok 14512 194: ok 14513 194: ok 14514 194: ok 14515 194: ok 14516 194: ok 14517 194: ok 14518 194: ok 14519 194: ok 14520 194: ok 14521 194: ok 14522 194: ok 14523 194: ok 14524 194: ok 14525 194: ok 14526 194: ok 14527 194: ok 14528 194: ok 14529 194: ok 14530 194: ok 14531 194: ok 14532 194: ok 14533 194: ok 14534 194: ok 14535 194: ok 14536 194: ok 14537 194: ok 14538 194: ok 14539 194: ok 14540 194: ok 14541 194: ok 14542 194: ok 14543 194: ok 14544 194: ok 14545 194: ok 14546 194: ok 14547 194: ok 14548 194: ok 14549 194: ok 14550 194: ok 14551 194: ok 14552 194: ok 14553 194: ok 14554 194: ok 14555 194: ok 14556 194: ok 14557 194: ok 14558 194: ok 14559 194: ok 14560 194: ok 14561 194: ok 14562 194: ok 14563 194: ok 14564 194: ok 14565 194: ok 14566 194: ok 14567 194: ok 14568 194: ok 14569 194: ok 14570 194: ok 14571 194: ok 14572 194: ok 14573 194: ok 14574 194: ok 14575 194: ok 14576 194: ok 14577 194: ok 14578 194: ok 14579 194: ok 14580 194: ok 14581 194: ok 14582 194: ok 14583 194: ok 14584 194: ok 14585 194: ok 14586 194: ok 14587 194: ok 14588 194: ok 14589 194: ok 14590 194: ok 14591 194: ok 14592 194: ok 14593 194: ok 14594 194: ok 14595 194: ok 14596 194: ok 14597 194: ok 14598 194: ok 14599 194: ok 14600 194: ok 14601 194: ok 14602 194: ok 14603 194: ok 14604 194: ok 14605 194: ok 14606 194: ok 14607 194: ok 14608 194: ok 14609 194: ok 14610 194: ok 14611 194: ok 14612 194: ok 14613 194: ok 14614 194: ok 14615 194: ok 14616 194: ok 14617 194: ok 14618 194: ok 14619 194: ok 14620 194: ok 14621 194: ok 14622 194: ok 14623 194: ok 14624 194: ok 14625 194: ok 14626 194: ok 14627 194: ok 14628 194: ok 14629 194: ok 14630 194: ok 14631 194: ok 14632 194: ok 14633 194: ok 14634 194: ok 14635 194: ok 14636 194: ok 14637 194: ok 14638 194: ok 14639 194: ok 14640 194: ok 14641 194: ok 14642 194: ok 14643 194: ok 14644 194: ok 14645 194: ok 14646 194: ok 14647 194: ok 14648 194: ok 14649 194: ok 14650 194: ok 14651 194: ok 14652 194: ok 14653 194: ok 14654 194: ok 14655 194: ok 14656 194: ok 14657 194: ok 14658 194: ok 14659 194: ok 14660 194: ok 14661 194: ok 14662 194: ok 14663 194: ok 14664 194: ok 14665 194: ok 14666 194: ok 14667 194: ok 14668 194: ok 14669 194: ok 14670 194: ok 14671 194: ok 14672 194: ok 14673 194: ok 14674 194: ok 14675 194: ok 14676 194: ok 14677 194: ok 14678 194: ok 14679 194: ok 14680 194: ok 14681 194: ok 14682 194: ok 14683 194: ok 14684 194: ok 14685 194: ok 14686 194: ok 14687 194: ok 14688 194: ok 14689 194: ok 14690 194: ok 14691 194: ok 14692 194: ok 14693 194: ok 14694 194: ok 14695 194: ok 14696 194: ok 14697 194: ok 14698 194: ok 14699 194: ok 14700 194: ok 14701 194: ok 14702 194: ok 14703 194: ok 14704 194: ok 14705 194: ok 14706 194: ok 14707 194: ok 14708 194: ok 14709 194: ok 14710 194: ok 14711 194: ok 14712 194: ok 14713 194: ok 14714 194: ok 14715 194: ok 14716 194: ok 14717 194: ok 14718 194: ok 14719 194: ok 14720 194: ok 14721 194: ok 14722 194: ok 14723 194: ok 14724 194: ok 14725 194: ok 14726 194: ok 14727 194: ok 14728 194: ok 14729 194: ok 14730 194: ok 14731 194: ok 14732 194: ok 14733 194: ok 14734 194: ok 14735 194: ok 14736 194: ok 14737 194: ok 14738 194: ok 14739 194: ok 14740 194: ok 14741 194: ok 14742 194: ok 14743 194: ok 14744 194: ok 14745 194: ok 14746 194: ok 14747 194: ok 14748 194: ok 14749 194: ok 14750 194: ok 14751 194: ok 14752 194: ok 14753 194: ok 14754 194: ok 14755 194: ok 14756 194: ok 14757 194: ok 14758 194: ok 14759 194: ok 14760 194: ok 14761 194: ok 14762 194: ok 14763 194: ok 14764 194: ok 14765 194: ok 14766 194: ok 14767 194: ok 14768 194: ok 14769 194: ok 14770 194: ok 14771 194: ok 14772 194: ok 14773 194: ok 14774 194: ok 14775 194: ok 14776 194: ok 14777 194: ok 14778 194: ok 14779 194: ok 14780 194: ok 14781 194: ok 14782 194: ok 14783 194: ok 14784 194: ok 14785 194: ok 14786 194: ok 14787 194: ok 14788 194: ok 14789 194: ok 14790 194: ok 14791 194: ok 14792 194: ok 14793 194: ok 14794 194: ok 14795 194: ok 14796 194: ok 14797 194: ok 14798 194: ok 14799 194: ok 14800 194: ok 14801 194: ok 14802 194: ok 14803 194: ok 14804 194: ok 14805 194: ok 14806 194: ok 14807 194: ok 14808 194: ok 14809 194: ok 14810 194: ok 14811 194: ok 14812 194: ok 14813 194: ok 14814 194: ok 14815 194: ok 14816 194: ok 14817 194: ok 14818 194: ok 14819 194: ok 14820 194: ok 14821 194: ok 14822 194: ok 14823 194: ok 14824 194: ok 14825 194: ok 14826 194: ok 14827 194: ok 14828 194: ok 14829 194: ok 14830 194: ok 14831 194: ok 14832 194: ok 14833 194: ok 14834 194: ok 14835 194: ok 14836 194: ok 14837 194: ok 14838 194: ok 14839 194: ok 14840 194: ok 14841 194: ok 14842 194: ok 14843 194: ok 14844 194: ok 14845 194: ok 14846 194: ok 14847 194: ok 14848 194: ok 14849 194: ok 14850 194: ok 14851 194: ok 14852 194: ok 14853 194: ok 14854 194: ok 14855 194: ok 14856 194: ok 14857 194: ok 14858 194: ok 14859 194: ok 14860 194: ok 14861 194: ok 14862 194: ok 14863 194: ok 14864 194: ok 14865 194: ok 14866 194: ok 14867 194: ok 14868 194: ok 14869 194: ok 14870 194: ok 14871 194: ok 14872 194: ok 14873 194: ok 14874 194: ok 14875 194: ok 14876 194: ok 14877 194: ok 14878 194: ok 14879 194: ok 14880 194: ok 14881 194: ok 14882 194: ok 14883 194: ok 14884 194: ok 14885 194: ok 14886 194: ok 14887 194: ok 14888 194: ok 14889 194: ok 14890 194: ok 14891 194: ok 14892 194: ok 14893 194: ok 14894 194: ok 14895 194: ok 14896 194: ok 14897 194: ok 14898 194: ok 14899 194: ok 14900 194: ok 14901 194: ok 14902 194: ok 14903 194: ok 14904 194: ok 14905 194: ok 14906 194: ok 14907 194: ok 14908 194: ok 14909 194: ok 14910 194: ok 14911 194: ok 14912 194: ok 14913 194: ok 14914 194: ok 14915 194: ok 14916 194: ok 14917 194: ok 14918 194: ok 14919 194: ok 14920 194: ok 14921 194: ok 14922 194: ok 14923 194: ok 14924 194: ok 14925 194: ok 14926 194: ok 14927 194: ok 14928 194: ok 14929 194: ok 14930 194: ok 14931 194: ok 14932 194: ok 14933 194: ok 14934 194: ok 14935 194: ok 14936 194: ok 14937 194: ok 14938 194: ok 14939 194: ok 14940 194: ok 14941 194: ok 14942 194: ok 14943 194: ok 14944 194: ok 14945 194: ok 14946 194: ok 14947 194: ok 14948 194: ok 14949 194: ok 14950 194: ok 14951 194: ok 14952 194: ok 14953 194: ok 14954 194: ok 14955 194: ok 14956 194: ok 14957 194: ok 14958 194: ok 14959 194: ok 14960 194: ok 14961 194: ok 14962 194: ok 14963 194: ok 14964 194: ok 14965 194: ok 14966 194: ok 14967 194: ok 14968 194: ok 14969 194: ok 14970 194: ok 14971 194: ok 14972 194: ok 14973 194: ok 14974 194: ok 14975 194: ok 14976 194: ok 14977 194: ok 14978 194: ok 14979 194: ok 14980 194: ok 14981 194: ok 14982 194: ok 14983 194: ok 14984 194: ok 14985 194: ok 14986 194: ok 14987 194: ok 14988 194: ok 14989 194: ok 14990 194: ok 14991 194: ok 14992 194: ok 14993 194: ok 14994 194: ok 14995 194: ok 14996 194: ok 14997 194: ok 14998 194: ok 14999 194: ok 15000 194: # math: passed testBasics_vector3 194: # math: entering testBasics_matrix3x3 194: ok 15001 194: ok 15002 194: ok 15003 194: ok 15004 194: ok 15005 194: ok 15006 194: ok 15007 194: ok 15008 194: ok 15009 194: ok 15010 194: ok 15011 194: ok 15012 194: ok 15013 194: ok 15014 194: ok 15015 194: ok 15016 194: ok 15017 194: ok 15018 194: ok 15019 194: ok 15020 194: ok 15021 194: ok 15022 194: ok 15023 194: ok 15024 194: ok 15025 194: ok 15026 194: ok 15027 194: ok 15028 194: ok 15029 194: ok 15030 194: ok 15031 194: ok 15032 194: ok 15033 194: ok 15034 194: ok 15035 194: ok 15036 194: ok 15037 194: ok 15038 194: ok 15039 194: ok 15040 194: ok 15041 194: ok 15042 194: ok 15043 194: ok 15044 194: ok 15045 194: ok 15046 194: ok 15047 194: ok 15048 194: ok 15049 194: ok 15050 194: ok 15051 194: ok 15052 194: ok 15053 194: ok 15054 194: ok 15055 194: ok 15056 194: ok 15057 194: ok 15058 194: ok 15059 194: ok 15060 194: ok 15061 194: ok 15062 194: ok 15063 194: ok 15064 194: ok 15065 194: ok 15066 194: ok 15067 194: ok 15068 194: ok 15069 194: ok 15070 194: ok 15071 194: ok 15072 194: ok 15073 194: ok 15074 194: ok 15075 194: ok 15076 194: ok 15077 194: ok 15078 194: ok 15079 194: ok 15080 194: ok 15081 194: ok 15082 194: ok 15083 194: ok 15084 194: ok 15085 194: ok 15086 194: ok 15087 194: ok 15088 194: ok 15089 194: ok 15090 194: ok 15091 194: ok 15092 194: ok 15093 194: ok 15094 194: ok 15095 194: ok 15096 194: ok 15097 194: ok 15098 194: ok 15099 194: ok 15100 194: ok 15101 194: ok 15102 194: ok 15103 194: ok 15104 194: ok 15105 194: ok 15106 194: ok 15107 194: ok 15108 194: ok 15109 194: ok 15110 194: ok 15111 194: ok 15112 194: ok 15113 194: ok 15114 194: ok 15115 194: ok 15116 194: ok 15117 194: ok 15118 194: ok 15119 194: ok 15120 194: ok 15121 194: ok 15122 194: ok 15123 194: ok 15124 194: ok 15125 194: ok 15126 194: ok 15127 194: ok 15128 194: ok 15129 194: ok 15130 194: ok 15131 194: ok 15132 194: ok 15133 194: ok 15134 194: ok 15135 194: ok 15136 194: ok 15137 194: ok 15138 194: ok 15139 194: ok 15140 194: ok 15141 194: ok 15142 194: ok 15143 194: ok 15144 194: ok 15145 194: ok 15146 194: ok 15147 194: ok 15148 194: ok 15149 194: ok 15150 194: ok 15151 194: ok 15152 194: ok 15153 194: ok 15154 194: ok 15155 194: ok 15156 194: ok 15157 194: ok 15158 194: ok 15159 194: ok 15160 194: ok 15161 194: ok 15162 194: ok 15163 194: ok 15164 194: ok 15165 194: ok 15166 194: ok 15167 194: ok 15168 194: ok 15169 194: ok 15170 194: ok 15171 194: ok 15172 194: ok 15173 194: ok 15174 194: ok 15175 194: ok 15176 194: ok 15177 194: ok 15178 194: ok 15179 194: ok 15180 194: ok 15181 194: ok 15182 194: ok 15183 194: ok 15184 194: ok 15185 194: ok 15186 194: ok 15187 194: ok 15188 194: ok 15189 194: ok 15190 194: ok 15191 194: ok 15192 194: ok 15193 194: ok 15194 194: ok 15195 194: ok 15196 194: ok 15197 194: ok 15198 194: ok 15199 194: ok 15200 194: ok 15201 194: ok 15202 194: ok 15203 194: ok 15204 194: ok 15205 194: ok 15206 194: ok 15207 194: ok 15208 194: ok 15209 194: ok 15210 194: ok 15211 194: ok 15212 194: ok 15213 194: ok 15214 194: ok 15215 194: ok 15216 194: ok 15217 194: ok 15218 194: ok 15219 194: ok 15220 194: ok 15221 194: ok 15222 194: ok 15223 194: ok 15224 194: ok 15225 194: ok 15226 194: ok 15227 194: ok 15228 194: ok 15229 194: ok 15230 194: ok 15231 194: ok 15232 194: ok 15233 194: ok 15234 194: ok 15235 194: ok 15236 194: ok 15237 194: ok 15238 194: ok 15239 194: ok 15240 194: ok 15241 194: ok 15242 194: ok 15243 194: ok 15244 194: ok 15245 194: ok 15246 194: ok 15247 194: ok 15248 194: ok 15249 194: ok 15250 194: ok 15251 194: ok 15252 194: ok 15253 194: ok 15254 194: ok 15255 194: ok 15256 194: ok 15257 194: ok 15258 194: ok 15259 194: ok 15260 194: ok 15261 194: ok 15262 194: ok 15263 194: ok 15264 194: ok 15265 194: ok 15266 194: ok 15267 194: ok 15268 194: ok 15269 194: ok 15270 194: ok 15271 194: ok 15272 194: ok 15273 194: ok 15274 194: ok 15275 194: ok 15276 194: ok 15277 194: ok 15278 194: ok 15279 194: ok 15280 194: ok 15281 194: ok 15282 194: ok 15283 194: ok 15284 194: ok 15285 194: ok 15286 194: ok 15287 194: ok 15288 194: ok 15289 194: ok 15290 194: ok 15291 194: ok 15292 194: ok 15293 194: ok 15294 194: ok 15295 194: ok 15296 194: ok 15297 194: ok 15298 194: ok 15299 194: ok 15300 194: ok 15301 194: ok 15302 194: ok 15303 194: ok 15304 194: ok 15305 194: ok 15306 194: ok 15307 194: ok 15308 194: ok 15309 194: ok 15310 194: ok 15311 194: ok 15312 194: ok 15313 194: ok 15314 194: ok 15315 194: ok 15316 194: ok 15317 194: ok 15318 194: ok 15319 194: ok 15320 194: ok 15321 194: ok 15322 194: ok 15323 194: ok 15324 194: ok 15325 194: ok 15326 194: ok 15327 194: ok 15328 194: ok 15329 194: ok 15330 194: ok 15331 194: ok 15332 194: ok 15333 194: ok 15334 194: ok 15335 194: ok 15336 194: ok 15337 194: ok 15338 194: ok 15339 194: ok 15340 194: ok 15341 194: ok 15342 194: ok 15343 194: ok 15344 194: ok 15345 194: ok 15346 194: ok 15347 194: ok 15348 194: ok 15349 194: ok 15350 194: ok 15351 194: ok 15352 194: ok 15353 194: ok 15354 194: ok 15355 194: ok 15356 194: ok 15357 194: ok 15358 194: ok 15359 194: ok 15360 194: ok 15361 194: ok 15362 194: ok 15363 194: ok 15364 194: ok 15365 194: ok 15366 194: ok 15367 194: ok 15368 194: ok 15369 194: ok 15370 194: ok 15371 194: ok 15372 194: ok 15373 194: ok 15374 194: ok 15375 194: ok 15376 194: ok 15377 194: ok 15378 194: ok 15379 194: ok 15380 194: ok 15381 194: ok 15382 194: ok 15383 194: ok 15384 194: ok 15385 194: ok 15386 194: ok 15387 194: ok 15388 194: ok 15389 194: ok 15390 194: ok 15391 194: ok 15392 194: ok 15393 194: ok 15394 194: ok 15395 194: ok 15396 194: ok 15397 194: ok 15398 194: ok 15399 194: ok 15400 194: ok 15401 194: ok 15402 194: ok 15403 194: ok 15404 194: ok 15405 194: ok 15406 194: ok 15407 194: ok 15408 194: ok 15409 194: ok 15410 194: ok 15411 194: ok 15412 194: ok 15413 194: ok 15414 194: ok 15415 194: ok 15416 194: ok 15417 194: ok 15418 194: ok 15419 194: ok 15420 194: ok 15421 194: ok 15422 194: ok 15423 194: ok 15424 194: ok 15425 194: ok 15426 194: ok 15427 194: ok 15428 194: ok 15429 194: ok 15430 194: ok 15431 194: ok 15432 194: ok 15433 194: ok 15434 194: ok 15435 194: ok 15436 194: ok 15437 194: ok 15438 194: ok 15439 194: ok 15440 194: ok 15441 194: ok 15442 194: ok 15443 194: ok 15444 194: ok 15445 194: ok 15446 194: ok 15447 194: ok 15448 194: ok 15449 194: ok 15450 194: ok 15451 194: ok 15452 194: ok 15453 194: ok 15454 194: ok 15455 194: ok 15456 194: ok 15457 194: ok 15458 194: ok 15459 194: ok 15460 194: ok 15461 194: ok 15462 194: ok 15463 194: ok 15464 194: ok 15465 194: ok 15466 194: ok 15467 194: ok 15468 194: ok 15469 194: ok 15470 194: ok 15471 194: ok 15472 194: ok 15473 194: ok 15474 194: ok 15475 194: ok 15476 194: ok 15477 194: ok 15478 194: ok 15479 194: ok 15480 194: ok 15481 194: ok 15482 194: ok 15483 194: ok 15484 194: ok 15485 194: ok 15486 194: ok 15487 194: ok 15488 194: ok 15489 194: ok 15490 194: ok 15491 194: ok 15492 194: ok 15493 194: ok 15494 194: ok 15495 194: ok 15496 194: ok 15497 194: ok 15498 194: ok 15499 194: ok 15500 194: ok 15501 194: ok 15502 194: ok 15503 194: ok 15504 194: ok 15505 194: ok 15506 194: ok 15507 194: ok 15508 194: ok 15509 194: ok 15510 194: ok 15511 194: ok 15512 194: ok 15513 194: ok 15514 194: ok 15515 194: ok 15516 194: ok 15517 194: ok 15518 194: ok 15519 194: ok 15520 194: ok 15521 194: ok 15522 194: ok 15523 194: ok 15524 194: ok 15525 194: ok 15526 194: ok 15527 194: ok 15528 194: ok 15529 194: ok 15530 194: ok 15531 194: ok 15532 194: ok 15533 194: ok 15534 194: ok 15535 194: ok 15536 194: ok 15537 194: ok 15538 194: ok 15539 194: ok 15540 194: ok 15541 194: ok 15542 194: ok 15543 194: ok 15544 194: ok 15545 194: ok 15546 194: ok 15547 194: ok 15548 194: ok 15549 194: ok 15550 194: ok 15551 194: ok 15552 194: ok 15553 194: ok 15554 194: ok 15555 194: ok 15556 194: ok 15557 194: ok 15558 194: ok 15559 194: ok 15560 194: ok 15561 194: ok 15562 194: ok 15563 194: ok 15564 194: ok 15565 194: ok 15566 194: ok 15567 194: ok 15568 194: ok 15569 194: ok 15570 194: ok 15571 194: ok 15572 194: ok 15573 194: ok 15574 194: ok 15575 194: ok 15576 194: ok 15577 194: ok 15578 194: ok 15579 194: ok 15580 194: ok 15581 194: ok 15582 194: ok 15583 194: ok 15584 194: ok 15585 194: ok 15586 194: ok 15587 194: ok 15588 194: ok 15589 194: ok 15590 194: ok 15591 194: ok 15592 194: ok 15593 194: ok 15594 194: ok 15595 194: ok 15596 194: ok 15597 194: ok 15598 194: ok 15599 194: ok 15600 194: ok 15601 194: ok 15602 194: ok 15603 194: ok 15604 194: ok 15605 194: ok 15606 194: ok 15607 194: ok 15608 194: ok 15609 194: ok 15610 194: ok 15611 194: ok 15612 194: ok 15613 194: ok 15614 194: ok 15615 194: ok 15616 194: ok 15617 194: ok 15618 194: ok 15619 194: ok 15620 194: ok 15621 194: ok 15622 194: ok 15623 194: ok 15624 194: ok 15625 194: ok 15626 194: ok 15627 194: ok 15628 194: ok 15629 194: ok 15630 194: ok 15631 194: ok 15632 194: ok 15633 194: ok 15634 194: ok 15635 194: ok 15636 194: ok 15637 194: ok 15638 194: ok 15639 194: ok 15640 194: ok 15641 194: ok 15642 194: ok 15643 194: ok 15644 194: ok 15645 194: ok 15646 194: ok 15647 194: ok 15648 194: ok 15649 194: ok 15650 194: ok 15651 194: ok 15652 194: ok 15653 194: ok 15654 194: ok 15655 194: ok 15656 194: ok 15657 194: ok 15658 194: ok 15659 194: ok 15660 194: ok 15661 194: ok 15662 194: ok 15663 194: ok 15664 194: ok 15665 194: ok 15666 194: ok 15667 194: ok 15668 194: ok 15669 194: ok 15670 194: ok 15671 194: ok 15672 194: ok 15673 194: ok 15674 194: ok 15675 194: ok 15676 194: ok 15677 194: ok 15678 194: ok 15679 194: ok 15680 194: ok 15681 194: ok 15682 194: ok 15683 194: ok 15684 194: ok 15685 194: ok 15686 194: ok 15687 194: ok 15688 194: ok 15689 194: ok 15690 194: ok 15691 194: ok 15692 194: ok 15693 194: ok 15694 194: ok 15695 194: ok 15696 194: ok 15697 194: ok 15698 194: ok 15699 194: ok 15700 194: ok 15701 194: ok 15702 194: ok 15703 194: ok 15704 194: ok 15705 194: ok 15706 194: ok 15707 194: ok 15708 194: ok 15709 194: ok 15710 194: ok 15711 194: ok 15712 194: ok 15713 194: ok 15714 194: ok 15715 194: ok 15716 194: ok 15717 194: ok 15718 194: ok 15719 194: ok 15720 194: ok 15721 194: ok 15722 194: ok 15723 194: ok 15724 194: ok 15725 194: ok 15726 194: ok 15727 194: ok 15728 194: ok 15729 194: ok 15730 194: ok 15731 194: ok 15732 194: ok 15733 194: ok 15734 194: ok 15735 194: ok 15736 194: ok 15737 194: ok 15738 194: ok 15739 194: ok 15740 194: ok 15741 194: ok 15742 194: ok 15743 194: ok 15744 194: ok 15745 194: ok 15746 194: ok 15747 194: ok 15748 194: ok 15749 194: ok 15750 194: ok 15751 194: ok 15752 194: ok 15753 194: ok 15754 194: ok 15755 194: ok 15756 194: ok 15757 194: ok 15758 194: ok 15759 194: ok 15760 194: ok 15761 194: ok 15762 194: ok 15763 194: ok 15764 194: ok 15765 194: ok 15766 194: ok 15767 194: ok 15768 194: ok 15769 194: ok 15770 194: ok 15771 194: ok 15772 194: ok 15773 194: ok 15774 194: ok 15775 194: ok 15776 194: ok 15777 194: ok 15778 194: ok 15779 194: ok 15780 194: ok 15781 194: ok 15782 194: ok 15783 194: ok 15784 194: ok 15785 194: ok 15786 194: ok 15787 194: ok 15788 194: ok 15789 194: ok 15790 194: ok 15791 194: ok 15792 194: ok 15793 194: ok 15794 194: ok 15795 194: ok 15796 194: ok 15797 194: ok 15798 194: ok 15799 194: ok 15800 194: ok 15801 194: ok 15802 194: ok 15803 194: ok 15804 194: ok 15805 194: ok 15806 194: ok 15807 194: ok 15808 194: ok 15809 194: ok 15810 194: ok 15811 194: ok 15812 194: ok 15813 194: ok 15814 194: ok 15815 194: ok 15816 194: ok 15817 194: ok 15818 194: ok 15819 194: ok 15820 194: ok 15821 194: ok 15822 194: ok 15823 194: ok 15824 194: ok 15825 194: ok 15826 194: ok 15827 194: ok 15828 194: ok 15829 194: ok 15830 194: ok 15831 194: ok 15832 194: ok 15833 194: ok 15834 194: ok 15835 194: ok 15836 194: ok 15837 194: ok 15838 194: ok 15839 194: ok 15840 194: ok 15841 194: ok 15842 194: ok 15843 194: ok 15844 194: ok 15845 194: ok 15846 194: ok 15847 194: ok 15848 194: ok 15849 194: ok 15850 194: ok 15851 194: ok 15852 194: ok 15853 194: ok 15854 194: ok 15855 194: ok 15856 194: ok 15857 194: ok 15858 194: ok 15859 194: ok 15860 194: ok 15861 194: ok 15862 194: ok 15863 194: ok 15864 194: ok 15865 194: ok 15866 194: ok 15867 194: ok 15868 194: ok 15869 194: ok 15870 194: ok 15871 194: ok 15872 194: ok 15873 194: ok 15874 194: ok 15875 194: ok 15876 194: ok 15877 194: ok 15878 194: ok 15879 194: ok 15880 194: ok 15881 194: ok 15882 194: ok 15883 194: ok 15884 194: ok 15885 194: ok 15886 194: ok 15887 194: ok 15888 194: ok 15889 194: ok 15890 194: ok 15891 194: ok 15892 194: ok 15893 194: ok 15894 194: ok 15895 194: ok 15896 194: ok 15897 194: ok 15898 194: ok 15899 194: ok 15900 194: ok 15901 194: ok 15902 194: ok 15903 194: ok 15904 194: ok 15905 194: ok 15906 194: ok 15907 194: ok 15908 194: ok 15909 194: ok 15910 188: ok 1 # molecular formula 188: ok 2 # molecular weight 188: ok 3 # molecular exact mass 188: ok 4 # molecular hydrogen-added formula 188: ok 5 # molecule + hydrogens weight 188: ok 6 # molecular exact mass after hydrogen addition 188: ok 7 # molecular formula 188: ok 8 # molecular weight 188: ok 9 # molecular exact mass 188: ok 10 # molecular hydrogen-added formula 188: ok 11 # molecule + hydrogens weight 188: ok 12 # molecular exact mass after hydrogen addition 188: ok 13 # molecular formula 188: ok 14 # molecular weight 188: ok 15 # molecular exact mass 188: ok 16 # molecular hydrogen-added formula 188: ok 17 # molecule + hydrogens weight 188: ok 18 # molecular exact mass after hydrogen addition 188: ok 19 # molecular formula 188: ok 20 # molecular weight 188: ok 21 # molecular exact mass 188: ok 22 # molecular hydrogen-added formula 188: ok 23 # molecule + hydrogens weight 188: ok 24 # molecular exact mass after hydrogen addition 188: ok 25 # molecular formula 188: ok 26 # molecular weight 188: ok 27 # molecular exact mass 188: ok 28 # molecular hydrogen-added formula 188: ok 29 # molecule + hydrogens weight 188: ok 30 # molecular exact mass after hydrogen addition 188: ok 31 # molecular formula 188: ok 32 # molecular weight 188: ok 33 # molecular exact mass 188: ok 34 # molecular hydrogen-added formula 188: ok 35 # molecule + hydrogens weight 188: ok 36 # molecular exact mass after hydrogen addition 188: ok 37 # molecular formula 188: ok 38 # molecular weight 188: ok 39 # molecular exact mass 188: ok 40 # molecular hydrogen-added formula 188: ok 41 # molecule + hydrogens weight 188: ok 42 # molecular exact mass after hydrogen addition 188: ok 43 # molecular formula 188: ok 44 # molecular weight 188: ok 45 # molecular exact mass 188: ok 46 # molecular hydrogen-added formula 188: ok 47 # molecule + hydrogens weight 188: ok 48 # molecular exact mass after hydrogen addition 188: ok 49 # molecular formula 188: ok 50 # molecular weight 188: ok 51 # molecular exact mass 188: ok 52 # molecular hydrogen-added formula 188: ok 53 # molecule + hydrogens weight 188: ok 54 # molecular exact mass after hydrogen addition 188: ok 55 # molecular formula 188: ok 56 # molecular weight 188: ok 57 # molecular exact mass 188: ok 58 # molecular hydrogen-added formula 188: ok 59 # molecule + hydrogens weight 188: ok 60 # molecular exact mass after hydrogen addition 188: ok 61 # molecular formula 188: ok 62 # molecular weight 188: ok 63 # molecular exact mass 188: ok 64 # molecular hydrogen-added formula 188: ok 65 # molecule + hydrogens weight 188: ok 66 # molecular exact mass after hydrogen addition 188: ok 67 # molecular formula 188: ok 68 # molecular weight 188: ok 69 # molecular exact mass 188: ok 70 # molecular hydrogen-added formula 188: ok 71 # molecule + hydrogens weight 188: ok 72 # molecular exact mass after hydrogen addition 188: ok 73 # molecular formula 188: ok 74 # molecular weight 188: ok 75 # molecular exact mass 188: ok 76 # molecular hydrogen-added formula 188: ok 77 # molecule + hydrogens weight 188: ok 78 # molecular exact mass after hydrogen addition 188: ok 79 # molecular formula 188: ok 80 # molecular weight 188: ok 81 # molecular exact mass 188: ok 82 # molecular hydrogen-added formula 188: ok 83 # molecule + hydrogens weight 188: ok 84 # molecular exact mass after hydrogen addition 188: ok 85 # molecular formula 188: ok 86 # molecular weight 188: ok 87 # molecular exact mass 188: ok 88 # molecular hydrogen-added formula 188: ok 89 # molecule + hydrogens weight 188: ok 90 # molecular exact mass after hydrogen addition 188: ok 91 # molecular formula 188: ok 92 # molecular weight 188: ok 93 # molecular exact mass 188: ok 94 # molecular hydrogen-added formula 188: ok 95 # molecule + hydrogens weight 188: ok 96 # molecular exact mass after hydrogen 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219 # molecular exact mass 188: ok 220 # molecular hydrogen-added formula 188: ok 221 # molecule + hydrogens weight 188: ok 222 # molecular exact mass after hydrogen addition 188: ok 223 # molecular formula 188: ok 224 # molecular weight 188: ok 225 # molecular exact mass 188: ok 226 # molecular hydrogen-added formula 188: ok 227 # molecule + hydrogens weight 188: ok 228 # molecular exact mass after hydrogen addition 188: ok 229 # molecular formula 188: ok 230 # molecular weight 188: ok 231 # molecular exact mass 188: ok 232 # molecular hydrogen-added formula 188: ok 233 # molecule + hydrogens weight 188: ok 234 # molecular exact mass after hydrogen addition 188: ok 235 # molecular formula 188: ok 236 # molecular weight 188: ok 237 # molecular exact mass 188: ok 238 # molecular hydrogen-added formula 188: ok 239 # molecule + hydrogens weight 188: ok 240 # molecular exact mass after hydrogen addition 188: ok 241 # molecular formula 188: ok 242 # molecular weight 188: ok 243 # molecular 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weight 188: ok 1617 # molecular exact mass 188: ok 1618 # molecular hydrogen-added formula 188: ok 1619 # molecule + hydrogens weight 188: ok 1620 # molecular exact mass after hydrogen addition 188: ok 1621 # molecular formula 188: ok 1622 # molecular weight 188: ok 1623 # molecular exact mass 188: ok 1624 # molecular hydrogen-added formula 188: ok 1625 # molecule + hydrogens weight 188: ok 1626 # molecular exact mass after hydrogen addition 188: ok 1627 # molecular formula 188: ok 1628 # molecular weight 188: ok 1629 # molecular exact mass 188: ok 1630 # molecular hydrogen-added formula 188: ok 1631 # molecule + hydrogens weight 188: ok 1632 # molecular exact mass after hydrogen addition 188: 1..1632 195: ok 17641 195: ok 17642 195: ok 17643 195: ok 17644 195: ok 17645 195: ok 17646 195: ok 17647 195: ok 17648 195: ok 17649 195: ok 17650 195: ok 17651 195: ok 17652 195: ok 17653 195: ok 17654 195: ok 17655 195: ok 17656 195: ok 17657 195: ok 17658 195: ok 17659 195: ok 17660 195: ok 17661 195: ok 17662 195: ok 17663 195: ok 17664 195: ok 17665 195: ok 17666 195: ok 17667 195: ok 17668 195: ok 17669 195: ok 17670 195: ok 17671 195: ok 17672 195: ok 17673 195: ok 17674 195: ok 17675 195: ok 17676 195: ok 17677 195: ok 17678 195: ok 17679 195: ok 17680 195: ok 17681 195: ok 17682 195: ok 17683 195: ok 17684 195: ok 17685 195: ok 17686 195: ok 17687 195: ok 17688 195: ok 17689 195: ok 17690 195: ok 17691 195: ok 17692 195: ok 17693 195: ok 17694 195: ok 17695 195: ok 17696 195: ok 17697 195: ok 17698 195: ok 17699 195: ok 17700 195: ok 17701 195: ok 17702 195: ok 17703 195: ok 17704 195: ok 17705 195: ok 17706 195: ok 17707 195: ok 17708 195: ok 17709 195: ok 17710 195: ok 17711 195: ok 17712 195: ok 17713 195: ok 17714 195: ok 17715 195: ok 17716 195: ok 17717 195: ok 17718 195: ok 17719 195: ok 17720 195: ok 17721 195: ok 17722 195: ok 17723 195: ok 17724 195: ok 17725 195: ok 17726 195: ok 17727 195: ok 17728 195: ok 17729 195: ok 17730 195: ok 17731 195: ok 17732 195: ok 17733 195: ok 17734 195: ok 17735 195: ok 17736 195: ok 17737 195: ok 17738 195: ok 17739 195: ok 17740 195: ok 17741 195: ok 17742 195: ok 17743 195: ok 17744 195: ok 17745 195: ok 17746 195: ok 17747 195: ok 17748 195: ok 17749 195: ok 17750 195: ok 17751 195: ok 17752 195: ok 17753 195: ok 17754 195: ok 17755 195: ok 17756 195: ok 17757 195: ok 17758 195: ok 17759 195: ok 17760 195: ok 17761 195: ok 17762 195: ok 17763 195: ok 17764 195: ok 17765 195: ok 17766 195: ok 17767 195: ok 17768 195: ok 17769 195: ok 17770 195: ok 17771 195: ok 17772 195: ok 17773 195: ok 17774 195: ok 17775 195: ok 17776 195: ok 17777 195: ok 17778 195: ok 17779 195: ok 17780 195: ok 17781 195: ok 17782 195: ok 17783 195: ok 17784 195: ok 17785 195: ok 17786 195: ok 17787 195: ok 17788 195: ok 17789 195: ok 17790 195: ok 17791 195: ok 17792 195: ok 17793 195: ok 17794 195: ok 17795 195: ok 17796 195: ok 17797 195: ok 17798 195: ok 17799 195: ok 17800 195: ok 17801 195: ok 17802 195: ok 17803 195: ok 17804 195: ok 17805 195: ok 17806 195: ok 17807 195: ok 17808 195: ok 17809 195: ok 17810 195: ok 17811 195: ok 17812 195: ok 17813 195: ok 17814 195: ok 17815 195: ok 17816 195: ok 17817 195: ok 17818 195: ok 17819 195: ok 17820 195: ok 17821 195: ok 17822 195: ok 17823 195: ok 17824 195: ok 17825 195: ok 17826 195: ok 17827 195: ok 17828 195: ok 17829 195: ok 17830 195: ok 17831 195: ok 17832 195: ok 17833 195: ok 17834 195: ok 17835 195: ok 17836 195: ok 17837 195: ok 17838 195: ok 17839 195: ok 17840 195: ok 17841 195: ok 17842 195: ok 17843 195: ok 17844 195: ok 17845 195: ok 17846 195: ok 17847 195: ok 17848 195: ok 17849 195: ok 17850 195: ok 17851 195: ok 17852 195: ok 17853 195: ok 17854 195: ok 17855 195: ok 17856 195: ok 17857 195: ok 17858 195: ok 17859 195: ok 17860 195: ok 17861 195: ok 17862 195: ok 17863 195: ok 17864 195: ok 17865 195: ok 17866 195: ok 17867 195: ok 17868 195: ok 17869 195: ok 17870 195: ok 17871 195: ok 17872 195: ok 17873 195: ok 17874 195: ok 17875 195: ok 17876 195: ok 17877 195: ok 17878 195: ok 17879 195: ok 17880 195: ok 17881 195: ok 17882 195: ok 17883 195: ok 17884 195: ok 17885 195: ok 17886 195: ok 17887 195: ok 17888 195: ok 17889 195: ok 17890 195: ok 17891 195: ok 17892 195: ok 17893 195: ok 17894 195: ok 17895 195: ok 17896 195: ok 17897 195: ok 17898 195: ok 17899 195: ok 17900 195: ok 17901 195: ok 17902 195: ok 17903 195: ok 17904 195: ok 17905 195: ok 17906 195: ok 17907 195: ok 17908 195: ok 17909 195: ok 17910 195: ok 17911 195: ok 17912 195: ok 17913 195: ok 17914 195: ok 17915 195: ok 17916 195: ok 17917 195: ok 17918 195: ok 17919 195: ok 17920 195: ok 17921 195: ok 17922 195: ok 17923 195: ok 17924 195: ok 17925 195: ok 17926 195: ok 17927 195: ok 17928 195: ok 17929 195: ok 17930 195: ok 17931 195: ok 17932 195: ok 17933 195: ok 17934 195: ok 17935 195: ok 17936 195: ok 17937 195: ok 17938 195: ok 17939 195: ok 17940 195: ok 17941 195: ok 17942 195: ok 17943 195: ok 17944 195: ok 17945 195: ok 17946 195: ok 17947 195: ok 17948 195: ok 17949 195: ok 17950 195: ok 17951 195: ok 17952 195: ok 17953 195: ok 17954 195: ok 17955 195: ok 17956 195: ok 17957 195: ok 17958 195: ok 17959 195: ok 17960 195: ok 17961 195: ok 17962 195: ok 17963 195: ok 17964 195: ok 17965 195: ok 17966 195: ok 17967 195: ok 17968 195: ok 17969 195: ok 17970 195: ok 17971 195: ok 17972 195: ok 17973 195: ok 17974 195: ok 17975 195: ok 17976 195: ok 17977 195: ok 17978 195: ok 17979 195: ok 17980 195: ok 17981 195: ok 17982 195: ok 17983 195: ok 17984 195: ok 17985 195: ok 17986 195: ok 17987 195: ok 17988 195: ok 17989 195: ok 17990 195: ok 17991 195: ok 17992 195: ok 17993 195: ok 17994 195: ok 17995 195: ok 17996 195: ok 17997 195: ok 17998 195: ok 17999 195: ok 18000 195: ok 18001 195: ok 18002 195: ok 18003 195: ok 18004 195: ok 18005 195: ok 18006 195: ok 18007 195: ok 18008 195: ok 18009 195: ok 18010 195: ok 18011 195: ok 18012 195: ok 18013 195: ok 18014 195: ok 18015 195: ok 18016 195: ok 18017 195: ok 18018 195: ok 18019 195: ok 18020 195: ok 18021 195: ok 18022 195: ok 18023 195: ok 18024 195: ok 18025 195: ok 18026 195: ok 18027 195: ok 18028 195: ok 18029 195: ok 18030 195: ok 18031 195: ok 18032 195: ok 18033 195: ok 18034 195: ok 18035 195: ok 18036 195: ok 18037 195: ok 18038 195: ok 18039 195: ok 18040 195: ok 18041 195: ok 18042 195: ok 18043 195: ok 18044 195: ok 18045 195: ok 18046 195: ok 18047 195: ok 18048 195: ok 18049 195: ok 18050 195: ok 18051 195: ok 18052 195: ok 18053 195: ok 18054 195: ok 18055 195: ok 18056 195: ok 18057 195: ok 18058 195: ok 18059 195: ok 18060 195: ok 18061 195: ok 18062 195: ok 18063 195: ok 18064 195: ok 18065 195: ok 18066 195: ok 18067 195: ok 18068 195: ok 18069 195: ok 18070 195: ok 18071 195: ok 18072 195: ok 18073 195: ok 18074 195: ok 18075 195: ok 18076 195: ok 18077 195: ok 18078 195: ok 18079 195: ok 18080 195: ok 18081 195: ok 18082 195: ok 18083 195: ok 18084 195: ok 18085 195: ok 18086 195: ok 18087 195: ok 18088 195: ok 18089 195: ok 18090 195: ok 18091 195: ok 18092 195: ok 18093 195: ok 18094 195: ok 18095 195: ok 18096 195: ok 18097 195: ok 18098 195: ok 18099 195: ok 18100 195: ok 18101 195: ok 18102 195: ok 18103 195: ok 18104 195: ok 18105 195: ok 18106 195: ok 18107 195: ok 18108 195: ok 18109 195: ok 18110 195: ok 18111 195: ok 18112 195: ok 18113 195: ok 18114 195: ok 18115 195: ok 18116 195: ok 18117 195: ok 18118 195: ok 18119 195: ok 18120 195: ok 18121 195: ok 18122 195: ok 18123 195: ok 18124 195: ok 18125 195: ok 18126 195: ok 18127 195: ok 18128 195: ok 18129 195: ok 18130 195: ok 18131 195: ok 18132 195: ok 18133 195: ok 18134 195: ok 18135 195: ok 18136 195: ok 18137 195: ok 18138 195: ok 18139 195: ok 18140 195: ok 18141 195: ok 18142 195: ok 18143 195: ok 18144 195: ok 18145 195: ok 18146 195: ok 18147 195: ok 18148 195: ok 18149 195: ok 18150 195: ok 18151 195: ok 18152 195: ok 18153 195: ok 18154 195: ok 18155 195: ok 18156 195: ok 18157 195: ok 18158 195: ok 18159 195: ok 18160 195: ok 18161 195: ok 18162 195: ok 18163 195: ok 18164 195: ok 18165 195: ok 18166 195: ok 18167 195: ok 18168 195: ok 18169 195: ok 18170 195: ok 18171 195: ok 18172 195: ok 18173 195: ok 18174 195: ok 18175 195: ok 18176 195: ok 18177 195: ok 18178 195: ok 18179 195: ok 18180 195: ok 18181 195: ok 18182 195: ok 18183 195: ok 18184 195: ok 18185 195: ok 18186 195: ok 18187 195: ok 18188 195: ok 18189 195: ok 18190 195: ok 18191 195: ok 18192 195: ok 18193 195: ok 18194 195: ok 18195 195: ok 18196 195: ok 18197 195: ok 18198 195: ok 18199 195: ok 18200 195: ok 18201 195: ok 18202 195: ok 18203 195: ok 18204 195: ok 18205 195: ok 18206 195: ok 18207 195: ok 18208 195: ok 18209 195: ok 18210 195: ok 18211 195: ok 18212 195: ok 18213 195: ok 18214 195: ok 18215 195: ok 18216 195: ok 18217 195: ok 18218 195: ok 18219 195: ok 18220 195: ok 18221 195: ok 18222 195: ok 18223 195: ok 18224 195: ok 18225 195: ok 18226 195: ok 18227 195: ok 18228 195: ok 18229 195: ok 18230 195: ok 18231 195: ok 18232 195: ok 18233 195: ok 18234 195: ok 18235 195: ok 18236 195: ok 18237 195: ok 18238 195: ok 18239 195: ok 18240 195: ok 18241 195: ok 18242 195: ok 18243 195: ok 18244 195: ok 18245 195: ok 18246 195: ok 18247 195: ok 18248 195: ok 18249 195: ok 18250 195: ok 18251 195: ok 18252 195: ok 18253 195: ok 18254 195: ok 18255 195: ok 18256 195: ok 18257 195: ok 18258 195: ok 18259 195: ok 18260 195: ok 18261 195: ok 18262 195: ok 18263 195: ok 18264 195: ok 18265 195: ok 18266 195: ok 18267 195: ok 18268 195: ok 18269 195: ok 18270 195: ok 18271 195: ok 18272 195: ok 18273 195: ok 18274 195: ok 18275 195: ok 18276 195: ok 18277 195: ok 18278 195: ok 18279 195: ok 18280 195: ok 18281 195: ok 18282 195: ok 18283 195: ok 18284 195: ok 18285 195: ok 18286 195: ok 18287 195: ok 18288 195: ok 18289 195: ok 18290 195: ok 18291 195: ok 18292 195: ok 18293 195: ok 18294 195: ok 18295 195: ok 18296 195: ok 18297 195: ok 18298 195: ok 18299 195: ok 18300 195: ok 18301 195: ok 18302 195: ok 18303 195: ok 18304 195: ok 18305 195: ok 18306 195: ok 18307 195: ok 18308 195: ok 18309 195: ok 18310 195: ok 18311 195: ok 18312 195: ok 18313 195: ok 18314 195: ok 18315 195: ok 18316 195: ok 18317 195: ok 18318 195: ok 18319 195: ok 18320 195: ok 18321 195: ok 18322 195: ok 18323 195: ok 18324 195: ok 18325 195: ok 18326 195: ok 18327 195: ok 18328 195: ok 18329 195: ok 18330 195: ok 18331 195: ok 18332 195: ok 18333 195: ok 18334 195: ok 18335 195: ok 18336 195: ok 18337 195: ok 18338 195: ok 18339 195: ok 18340 195: ok 18341 195: ok 18342 195: ok 18343 195: ok 18344 195: ok 18345 195: ok 18346 195: ok 18347 195: ok 18348 195: ok 18349 195: ok 18350 195: ok 18351 195: ok 18352 195: ok 18353 195: ok 18354 195: ok 18355 195: ok 18356 195: ok 18357 195: ok 18358 195: ok 18359 195: ok 18360 195: ok 18361 195: ok 18362 195: ok 18363 195: ok 18364 195: ok 18365 195: ok 18366 195: ok 18367 195: ok 18368 195: ok 18369 195: ok 18370 195: ok 18371 195: ok 18372 195: ok 18373 195: ok 18374 195: ok 18375 195: ok 18376 195: ok 18377 195: ok 18378 195: ok 18379 195: ok 18380 195: ok 18381 195: ok 18382 195: ok 18383 195: ok 18384 195: ok 18385 195: ok 18386 195: ok 18387 195: ok 18388 195: ok 18389 195: ok 18390 195: ok 18391 195: ok 18392 195: ok 18393 195: ok 18394 195: ok 18395 195: ok 18396 195: ok 18397 195: ok 18398 195: ok 18399 195: ok 18400 195: ok 18401 195: ok 18402 195: ok 18403 195: ok 18404 195: ok 18405 195: ok 18406 195: ok 18407 195: ok 18408 195: ok 18409 195: ok 18410 195: ok 18411 195: ok 18412 195: ok 18413 195: ok 18414 195: ok 18415 195: ok 18416 195: ok 18417 195: ok 18418 195: ok 18419 195: ok 18420 195: ok 18421 195: ok 18422 195: ok 18423 195: ok 18424 195: ok 18425 195: ok 18426 195: ok 18427 195: ok 18428 195: ok 18429 195: ok 18430 195: ok 18431 195: ok 18432 195: ok 18433 195: ok 18434 195: ok 18435 195: ok 18436 195: ok 18437 195: ok 18438 195: ok 18439 195: ok 18440 195: ok 18441 195: ok 18442 195: ok 18443 195: ok 18444 195: ok 18445 195: ok 18446 195: ok 18447 195: ok 18448 195: ok 18449 195: ok 18450 195: ok 18451 195: ok 18452 195: ok 18453 195: ok 18454 195: ok 18455 195: ok 18456 195: ok 18457 195: ok 18458 195: ok 18459 195: ok 18460 195: ok 18461 195: ok 18462 195: ok 18463 195: ok 18464 195: ok 18465 195: ok 18466 195: ok 18467 195: ok 18468 195: ok 18469 195: ok 18470 195: ok 18471 195: ok 18472 195: ok 18473 195: ok 18474 195: ok 18475 195: ok 18476 195: ok 18477 195: ok 18478 195: ok 18479 195: ok 18480 195: ok 18481 195: ok 18482 195: ok 18483 195: ok 18484 195: ok 18485 195: ok 18486 195: ok 18487 195: ok 18488 195: ok 18489 195: ok 18490 195: ok 18491 195: ok 18492 195: ok 18493 195: ok 18494 195: ok 18495 195: ok 18496 195: ok 18497 195: ok 18498 195: ok 18499 195: ok 18500 195: ok 18501 195: ok 18502 195: ok 18503 195: ok 18504 195: ok 18505 195: ok 18506 195: ok 18507 195: ok 18508 195: ok 18509 195: ok 18510 195: ok 18511 195: ok 18512 195: ok 18513 195: ok 18514 195: ok 18515 195: ok 18516 195: ok 18517 195: ok 18518 195: ok 18519 195: ok 18520 195: ok 18521 195: ok 18522 195: ok 18523 195: ok 18524 195: ok 18525 195: ok 18526 195: ok 18527 195: ok 18528 195: ok 18529 195: ok 18530 195: ok 18531 195: ok 18532 195: ok 18533 195: ok 18534 195: ok 18535 195: ok 18536 195: ok 18537 195: ok 18538 195: ok 18539 195: ok 18540 195: ok 18541 195: ok 18542 195: ok 18543 195: ok 18544 195: ok 18545 195: ok 18546 195: ok 18547 195: ok 18548 195: ok 18549 195: ok 18550 195: ok 18551 195: ok 18552 195: ok 18553 195: ok 18554 195: ok 18555 195: ok 18556 195: ok 18557 195: ok 18558 195: ok 18559 195: ok 18560 195: ok 18561 195: ok 18562 195: ok 18563 195: ok 18564 195: ok 18565 195: ok 18566 195: ok 18567 195: ok 18568 195: ok 18569 195: ok 18570 195: ok 18571 195: ok 18572 195: ok 18573 195: ok 18574 195: ok 18575 195: ok 18576 195: ok 18577 195: ok 18578 195: ok 18579 195: ok 18580 195: ok 18581 195: ok 18582 195: ok 18583 195: ok 18584 195: ok 18585 195: ok 18586 195: ok 18587 195: ok 18588 195: ok 18589 195: ok 18590 195: ok 18591 195: ok 18592 195: ok 18593 195: ok 18594 195: ok 18595 195: ok 18596 195: ok 18597 195: ok 18598 195: ok 18599 195: ok 18600 195: ok 18601 195: ok 18602 195: ok 18603 195: ok 18604 195: ok 18605 195: ok 18606 195: ok 18607 195: ok 18608 195: ok 18609 195: ok 18610 195: ok 18611 195: ok 18612 195: ok 18613 195: ok 18614 195: ok 18615 195: ok 18616 195: ok 18617 195: ok 18618 195: ok 18619 195: ok 18620 195: ok 18621 195: ok 18622 195: ok 18623 195: ok 18624 195: ok 18625 195: ok 18626 195: ok 18627 195: ok 18628 195: ok 18629 195: ok 18630 195: ok 18631 195: ok 18632 195: ok 18633 195: ok 18634 195: ok 18635 195: ok 18636 195: ok 18637 195: ok 18638 195: ok 18639 195: ok 18640 195: ok 18641 195: ok 18642 195: ok 18643 195: ok 18644 195: ok 18645 195: ok 18646 195: ok 18647 195: ok 18648 195: ok 18649 195: ok 18650 195: ok 18651 195: ok 18652 195: ok 18653 195: ok 18654 195: ok 18655 195: ok 18656 195: ok 18657 195: ok 18658 195: ok 18659 195: ok 18660 195: ok 18661 195: ok 18662 195: ok 18663 195: ok 18664 195: ok 18665 195: ok 18666 195: ok 18667 195: ok 18668 195: ok 18669 195: ok 18670 195: ok 18671 195: ok 18672 195: ok 18673 195: ok 18674 195: ok 18675 195: ok 18676 195: ok 18677 195: ok 18678 195: ok 18679 195: ok 18680 195: ok 18681 195: ok 18682 195: ok 18683 195: ok 18684 195: ok 18685 195: ok 18686 195: ok 18687 195: ok 18688 195: ok 18689 195: ok 18690 195: ok 18691 195: ok 18692 195: ok 18693 195: ok 18694 195: ok 18695 195: ok 18696 195: ok 18697 195: ok 18698 195: ok 18699 195: ok 18700 195: ok 18701 195: ok 18702 195: ok 18703 195: ok 18704 195: ok 18705 195: ok 18706 195: ok 18707 195: ok 18708 195: ok 18709 195: ok 18710 195: ok 18711 195: ok 18712 195: ok 18713 195: ok 18714 195: ok 18715 195: ok 18716 195: ok 18717 195: ok 18718 195: ok 18719 195: ok 18720 195: ok 18721 195: ok 18722 195: ok 18723 195: ok 18724 195: ok 18725 195: ok 18726 195: ok 18727 195: ok 18728 195: ok 18729 195: ok 18730 195: ok 18731 195: ok 18732 195: ok 18733 195: ok 18734 195: ok 18735 195: ok 18736 195: ok 18737 195: ok 18738 195: ok 18739 195: ok 18740 195: ok 18741 195: ok 18742 195: ok 18743 195: ok 18744 195: ok 18745 195: ok 18746 195: ok 18747 195: ok 18748 195: ok 18749 195: ok 18750 195: ok 18751 195: ok 18752 195: ok 18753 195: ok 18754 195: ok 18755 195: ok 18756 195: ok 18757 195: ok 18758 195: ok 18759 195: ok 18760 195: ok 18761 195: ok 18762 195: ok 18763 195: ok 18764 195: ok 18765 195: ok 18766 195: ok 18767 195: ok 18768 195: ok 18769 195: ok 18770 195: ok 18771 195: ok 18772 195: ok 18773 195: ok 18774 195: ok 18775 195: ok 18776 195: ok 18777 195: ok 18778 195: ok 18779 195: ok 18780 195: ok 18781 195: ok 18782 195: ok 18783 195: ok 18784 195: ok 18785 195: ok 18786 195: ok 18787 195: ok 18788 195: ok 18789 195: ok 18790 195: ok 18791 195: ok 18792 195: ok 18793 195: ok 18794 195: ok 18795 195: ok 18796 195: ok 18797 195: ok 18798 195: ok 18799 195: ok 18800 195: ok 18801 195: ok 18802 195: ok 18803 195: ok 18804 195: ok 18805 195: ok 18806 195: ok 18807 195: ok 18808 195: ok 18809 195: ok 18810 195: ok 18811 195: ok 18812 195: ok 18813 195: ok 18814 195: ok 18815 195: ok 18816 195: ok 18817 195: ok 18818 195: ok 18819 195: ok 18820 195: ok 18821 195: ok 18822 195: ok 18823 195: ok 18824 195: ok 18825 195: ok 18826 195: ok 18827 195: ok 18828 195: ok 18829 195: ok 18830 195: ok 18831 195: ok 18832 195: ok 18833 195: ok 18834 195: ok 18835 195: ok 18836 195: ok 18837 195: ok 18838 195: ok 18839 195: ok 18840 195: ok 18841 195: ok 18842 195: ok 18843 195: ok 18844 195: ok 18845 195: ok 18846 195: ok 18847 195: ok 18848 195: ok 18849 195: ok 18850 195: ok 18851 195: ok 18852 195: ok 18853 195: ok 18854 195: ok 18855 195: ok 18856 195: ok 18857 195: ok 18858 195: ok 18859 195: ok 18860 195: ok 18861 195: ok 18862 195: ok 18863 195: ok 18864 195: ok 18865 195: ok 18866 195: ok 18867 195: ok 18868 195: ok 18869 195: ok 18870 195: ok 18871 195: ok 18872 195: ok 18873 195: ok 18874 195: ok 18875 195: ok 18876 195: ok 18877 195: ok 18878 195: ok 18879 195: ok 18880 195: ok 18881 195: ok 18882 195: ok 18883 195: ok 18884 195: ok 18885 195: ok 18886 195: ok 18887 195: ok 18888 195: ok 18889 195: ok 18890 195: ok 18891 195: ok 18892 195: ok 18893 195: ok 18894 195: ok 18895 195: ok 18896 195: ok 18897 195: ok 18898 195: ok 18899 195: ok 18900 195: ok 18901 195: ok 18902 195: ok 18903 195: ok 18904 195: ok 18905 195: ok 18906 195: ok 18907 195: ok 18908 195: ok 18909 195: ok 18910 195: ok 18911 195: ok 18912 195: ok 18913 195: ok 18914 195: ok 18915 195: ok 18916 195: ok 18917 195: ok 18918 195: ok 18919 195: ok 18920 195: ok 18921 195: ok 18922 195: ok 18923 195: ok 18924 195: ok 18925 195: ok 18926 195: ok 18927 195: ok 18928 195: ok 18929 195: ok 18930 195: ok 18931 195: ok 18932 195: ok 18933 195: ok 18934 195: ok 18935 195: ok 18936 195: ok 18937 195: ok 18938 195: ok 18939 195: ok 18940 195: ok 18941 195: ok 18942 195: ok 18943 195: ok 18944 195: ok 18945 195: ok 18946 195: ok 18947 195: ok 18948 195: ok 18949 195: ok 18950 195: ok 18951 195: ok 18952 195: ok 18953 195: ok 18954 195: ok 18955 195: ok 18956 195: ok 18957 195: ok 18958 195: ok 18959 195: ok 18960 195: ok 18961 195: ok 18962 195: ok 18963 195: ok 18964 195: ok 18965 195: ok 18966 195: ok 18967 195: ok 18968 195: ok 18969 195: ok 18970 195: ok 18971 195: ok 18972 195: ok 18973 195: ok 18974 195: ok 18975 195: ok 18976 195: ok 18977 195: ok 18978 195: ok 18979 195: ok 18980 195: ok 18981 195: ok 18982 195: ok 18983 195: ok 18984 195: ok 18985 195: ok 18986 195: ok 18987 195: ok 18988 195: ok 18989 195: ok 18990 195: ok 18991 195: ok 18992 195: ok 18993 195: ok 18994 195: ok 18995 195: ok 18996 195: ok 18997 195: ok 18998 195: ok 18999 195: ok 19000 195: ok 19001 195: ok 19002 195: ok 19003 195: ok 19004 195: ok 19005 195: ok 19006 195: ok 19007 195: ok 19008 195: ok 19009 195: ok 19010 195: ok 19011 195: ok 19012 195: ok 19013 195: ok 19014 195: ok 19015 195: ok 19016 195: ok 19017 195: ok 19018 195: ok 19019 195: ok 19020 195: ok 19021 195: ok 19022 195: ok 19023 195: ok 19024 195: ok 19025 195: ok 19026 195: ok 19027 195: ok 19028 195: ok 19029 195: ok 19030 195: ok 19031 195: ok 19032 195: ok 19033 195: ok 19034 195: ok 19035 195: ok 19036 195: ok 19037 195: ok 19038 195: ok 19039 195: ok 19040 195: ok 19041 195: ok 19042 195: ok 19043 195: ok 19044 195: ok 19045 195: ok 19046 195: ok 19047 195: ok 19048 195: ok 19049 195: ok 19050 195: ok 19051 195: ok 19052 195: ok 19053 195: ok 19054 195: ok 19055 195: ok 19056 195: ok 19057 195: ok 19058 195: ok 19059 195: ok 19060 195: ok 19061 195: ok 19062 195: ok 19063 195: ok 19064 195: ok 19065 195: ok 19066 195: ok 19067 195: ok 19068 195: ok 19069 195: ok 19070 195: ok 19071 195: ok 19072 195: ok 19073 195: ok 19074 195: ok 19075 195: ok 19076 195: ok 19077 195: ok 19078 195: ok 19079 195: ok 19080 195: ok 19081 195: ok 19082 195: ok 19083 195: ok 19084 195: ok 19085 195: ok 19086 195: ok 19087 195: ok 19088 195: ok 19089 195: ok 19090 195: ok 19091 195: ok 19092 195: ok 19093 195: ok 19094 195: ok 19095 195: ok 19096 195: ok 19097 195: ok 19098 195: ok 19099 195: ok 19100 195: ok 19101 195: ok 19102 195: ok 19103 195: ok 19104 195: ok 19105 195: ok 19106 195: ok 19107 195: ok 19108 195: ok 19109 195: ok 19110 195: ok 19111 195: ok 19112 195: ok 19113 195: ok 19114 195: ok 19115 195: ok 19116 195: ok 19117 195: ok 19118 195: ok 19119 195: ok 19120 195: ok 19121 195: ok 19122 195: ok 19123 195: ok 19124 195: ok 19125 195: ok 19126 195: ok 19127 195: ok 19128 195: ok 19129 195: ok 19130 195: ok 19131 195: ok 19132 195: ok 19133 195: ok 19134 195: ok 19135 195: ok 19136 195: ok 19137 195: ok 19138 195: ok 19139 195: ok 19140 195: ok 19141 195: ok 19142 195: ok 19143 195: ok 19144 195: ok 19145 195: ok 19146 195: ok 19147 195: ok 19148 195: ok 19149 195: ok 19150 195: ok 19151 195: ok 19152 195: ok 19153 195: ok 19154 195: ok 19155 195: ok 19156 195: ok 19157 195: ok 19158 195: ok 19159 195: ok 19160 195: ok 19161 195: ok 19162 195: ok 19163 195: ok 19164 195: ok 19165 195: ok 19166 195: ok 19167 195: ok 19168 195: ok 19169 195: ok 19170 195: ok 19171 195: ok 19172 195: ok 19173 195: ok 19174 195: ok 19175 195: ok 19176 195: ok 19177 195: ok 19178 195: ok 19179 195: ok 19180 195: ok 19181 195: ok 19182 195: ok 19183 195: ok 19184 195: ok 19185 195: ok 19186 195: ok 19187 195: ok 19188 195: ok 19189 195: ok 19190 195: ok 19191 195: ok 19192 195: ok 19193 195: ok 19194 195: ok 19195 195: ok 19196 195: ok 19197 195: ok 19198 195: ok 19199 195: ok 19200 195: ok 19201 195: ok 19202 195: ok 19203 195: ok 19204 195: ok 19205 195: ok 19206 195: ok 19207 195: ok 19208 195: ok 19209 195: ok 19210 195: ok 19211 195: ok 19212 195: ok 19213 195: ok 19214 195: ok 19215 195: ok 19216 195: ok 19217 195: ok 19218 195: ok 19219 195: ok 19220 195: ok 19221 195: ok 19222 195: ok 19223 195: ok 19224 195: ok 19225 195: ok 19226 195: ok 19227 195: ok 19228 195: ok 19229 195: ok 19230 195: ok 19231 195: ok 19232 195: ok 19233 195: ok 19234 195: ok 19235 195: ok 19236 195: ok 19237 195: ok 19238 195: ok 19239 195: ok 19240 195: ok 19241 195: ok 19242 195: ok 19243 195: ok 19244 195: ok 19245 195: ok 19246 195: ok 19247 195: ok 19248 195: ok 19249 195: ok 19250 195: ok 19251 195: ok 19252 195: ok 19253 195: ok 19254 195: ok 19255 195: ok 19256 195: ok 19257 195: ok 19258 195: ok 19259 195: ok 19260 195: ok 19261 195: ok 19262 195: ok 19263 195: ok 19264 195: ok 19265 195: ok 19266 195: ok 19267 195: ok 19268 195: ok 19269 195: ok 19270 195: ok 19271 195: ok 19272 195: ok 19273 195: ok 19274 195: ok 19275 195: ok 19276 195: ok 19277 195: ok 19278 195: ok 19279 195: ok 19280 195: ok 19281 195: ok 19282 195: ok 19283 195: ok 19284 195: ok 19285 195: ok 19286 195: ok 19287 195: ok 19288 195: ok 19289 195: ok 19290 195: ok 19291 195: ok 19292 195: ok 19293 195: ok 19294 195: ok 19295 195: ok 19296 195: ok 19297 195: ok 19298 195: ok 19299 195: ok 19300 195: ok 19301 195: ok 19302 195: ok 19303 195: ok 19304 195: ok 19305 195: ok 19306 195: ok 19307 195: ok 19308 195: ok 19309 195: ok 19310 195: ok 19311 195: ok 19312 195: ok 19313 195: ok 19314 195: ok 19315 195: ok 19316 195: ok 19317 195: ok 19318 195: ok 19319 195: ok 19320 195: ok 19321 195: ok 19322 195: ok 19323 195: ok 19324 195: ok 19325 195: ok 19326 195: ok 19327 195: ok 19328 195: ok 19329 195: ok 19330 195: ok 19331 195: ok 19332 195: ok 19333 195: ok 19334 195: ok 19335 195: ok 19336 195: ok 19337 195: ok 19338 195: ok 19339 195: ok 19340 195: ok 19341 195: ok 19342 195: ok 19343 195: ok 19344 195: ok 19345 195: ok 19346 195: ok 19347 195: ok 19348 195: ok 19349 195: ok 19350 195: ok 19351 195: ok 19352 195: ok 19353 195: ok 19354 195: ok 19355 195: ok 19356 195: ok 19357 195: ok 19358 195: ok 19359 195: ok 19360 195: ok 19361 195: ok 19362 195: ok 19363 195: ok 19364 195: ok 19365 195: ok 19366 195: ok 19367 195: ok 19368 195: ok 19369 195: ok 19370 195: ok 19371 195: ok 19372 195: ok 19373 195: ok 19374 195: ok 19375 195: ok 19376 195: ok 19377 195: ok 19378 195: ok 19379 195: ok 19380 195: ok 19381 195: ok 19382 195: ok 19383 195: ok 19384 195: ok 19385 195: ok 19386 195: ok 19387 195: ok 19388 195: ok 19389 195: ok 19390 195: ok 19391 195: ok 19392 195: ok 19393 195: ok 19394 195: ok 19395 195: ok 19396 195: ok 19397 195: ok 19398 195: ok 19399 195: ok 19400 195: ok 19401 195: ok 19402 195: ok 19403 195: ok 19404 195: ok 19405 195: ok 19406 195: ok 19407 195: ok 19408 195: ok 19409 195: ok 19410 195: ok 19411 195: ok 19412 195: ok 19413 195: ok 19414 195: ok 19415 195: ok 19416 195: ok 19417 195: ok 19418 195: ok 19419 195: ok 19420 195: ok 19421 195: ok 19422 195: ok 19423 195: ok 19424 195: ok 19425 195: ok 19426 195: ok 19427 195: ok 19428 195: ok 19429 195: ok 19430 195: ok 19431 195: ok 19432 195: ok 19433 195: ok 19434 195: ok 19435 195: ok 19436 195: ok 19437 195: ok 19438 195: ok 19439 195: ok 19440 195: ok 19441 195: ok 19442 195: ok 19443 195: ok 19444 195: ok 19445 195: ok 19446 195: ok 19447 195: ok 19448 195: ok 19449 195: ok 19450 195: ok 19451 195: ok 19452 195: ok 19453 195: ok 19454 195: ok 19455 195: ok 19456 195: ok 19457 195: ok 19458 195: ok 19459 195: ok 19460 195: ok 19461 195: ok 19462 195: ok 19463 195: ok 19464 195: ok 19465 195: ok 19466 195: ok 19467 195: ok 19468 195: ok 19469 195: ok 19470 195: ok 19471 195: ok 19472 195: ok 19473 195: ok 19474 195: ok 19475 195: ok 19476 195: ok 19477 195: ok 19478 195: ok 19479 195: ok 19480 195: ok 19481 195: ok 19482 195: ok 19483 195: ok 19484 195: ok 19485 195: ok 19486 195: ok 19487 195: ok 19488 195: ok 19489 195: ok 19490 195: ok 19491 195: ok 19492 195: ok 19493 195: ok 19494 195: ok 19495 195: ok 19496 195: ok 19497 195: ok 19498 195: ok 19499 195: ok 19500 195: ok 19501 195: ok 19502 195: ok 19503 195: ok 19504 195: ok 19505 195: ok 19506 195: ok 19507 195: ok 19508 195: ok 19509 195: ok 19510 195: ok 19511 195: ok 19512 195: ok 19513 195: ok 19514 195: ok 19515 195: ok 19516 195: ok 19517 195: ok 19518 195: ok 19519 195: ok 19520 195: ok 19521 195: ok 19522 195: ok 19523 195: ok 19524 195: ok 19525 195: ok 19526 195: ok 19527 195: ok 19528 195: ok 19529 195: ok 19530 195: ok 19531 195: ok 19532 195: ok 19533 195: ok 19534 195: ok 19535 195: ok 19536 195: ok 19537 195: ok 19538 195: ok 19539 195: ok 19540 195: ok 19541 195: ok 19542 195: ok 19543 195: ok 19544 195: ok 19545 195: ok 19546 195: ok 19547 195: ok 19548 195: ok 19549 195: ok 19550 195: ok 19551 195: ok 19552 195: ok 19553 195: ok 19554 195: ok 19555 195: ok 19556 195: ok 19557 195: ok 19558 195: ok 19559 195: ok 19560 195: ok 19561 195: ok 19562 195: ok 19563 195: ok 19564 195: ok 19565 195: ok 19566 195: ok 19567 195: ok 19568 195: ok 19569 195: ok 19570 195: ok 19571 195: ok 19572 195: ok 19573 195: ok 19574 195: ok 19575 195: ok 19576 195: ok 19577 195: ok 19578 195: ok 19579 195: ok 19580 195: ok 19581 195: ok 19582 195: ok 19583 195: ok 19584 195: ok 19585 195: ok 19586 195: ok 19587 195: ok 19588 195: ok 19589 195: ok 19590 195: ok 19591 195: ok 19592 195: ok 19593 195: ok 19594 195: ok 19595 195: ok 19596 195: ok 19597 195: ok 19598 195: ok 19599 195: ok 19600 195: ok 19601 195: ok 19602 195: ok 19603 195: ok 19604 195: ok 19605 195: ok 19606 195: ok 19607 195: ok 19608 195: ok 19609 195: ok 19610 195: ok 19611 195: ok 19612 195: ok 19613 195: ok 19614 195: ok 19615 195: ok 19616 195: ok 19617 195: ok 19618 195: ok 19619 195: ok 19620 195: ok 19621 195: ok 19622 195: ok 19623 195: ok 19624 195: ok 19625 195: ok 19626 195: ok 19627 195: ok 19628 195: ok 19629 195: ok 19630 195: ok 19631 195: ok 19632 195: ok 19633 195: ok 19634 195: ok 19635 195: ok 19636 195: ok 19637 195: ok 19638 195: ok 19639 195: ok 19640 195: ok 19641 195: ok 19642 195: ok 19643 195: ok 19644 195: ok 19645 195: ok 19646 195: ok 19647 195: ok 19648 195: ok 19649 195: ok 19650 195: ok 19651 195: ok 19652 195: ok 19653 195: ok 19654 195: ok 19655 195: ok 19656 195: ok 19657 195: ok 19658 195: ok 19659 195: ok 19660 195: ok 19661 195: ok 19662 195: ok 19663 195: ok 19664 195: ok 19665 195: ok 19666 195: ok 19667 195: ok 19668 195: ok 19669 195: ok 19670 195: ok 19671 195: ok 19672 195: ok 19673 195: ok 19674 195: ok 19675 195: ok 19676 195: ok 19677 195: ok 19678 195: ok 19679 195: ok 19680 195: ok 19681 195: ok 19682 195: ok 19683 195: ok 19684 195: ok 19685 195: ok 19686 195: ok 19687 195: ok 19688 195: ok 19689 195: ok 19690 195: ok 19691 195: ok 19692 195: ok 19693 195: ok 19694 195: ok 19695 195: ok 19696 195: ok 19697 195: ok 19698 195: ok 19699 195: ok 19700 195: ok 19701 195: ok 19702 195: ok 19703 195: ok 19704 195: ok 19705 195: ok 19706 195: ok 19707 195: ok 19708 195: ok 19709 195: ok 19710 195: ok 19711 195: ok 19712 195: ok 19713 195: ok 19714 195: ok 19715 195: ok 19716 195: ok 19717 195: ok 19718 195: ok 19719 195: ok 19720 195: ok 19721 195: ok 19722 195: ok 19723 195: ok 19724 195: ok 19725 195: ok 19726 195: ok 19727 195: ok 19728 195: ok 19729 195: ok 19730 195: ok 19731 195: ok 19732 195: ok 19733 195: ok 19734 195: ok 19735 195: ok 19736 195: ok 19737 195: ok 19738 195: ok 19739 195: ok 19740 195: ok 19741 195: ok 19742 195: ok 19743 195: ok 19744 195: ok 19745 195: ok 19746 195: ok 19747 195: ok 19748 195: ok 19749 195: ok 19750 195: ok 19751 195: ok 19752 195: ok 19753 195: ok 19754 195: ok 19755 195: ok 19756 195: ok 19757 195: ok 19758 195: ok 19759 195: ok 19760 195: ok 19761 195: ok 19762 195: ok 19763 195: ok 19764 195: ok 19765 195: ok 19766 195: ok 19767 195: ok 19768 195: ok 19769 195: ok 19770 195: ok 19771 195: ok 19772 195: ok 19773 195: ok 19774 195: ok 19775 195: ok 19776 195: ok 19777 195: ok 19778 195: ok 19779 195: ok 19780 195: ok 19781 195: ok 19782 195: ok 19783 195: ok 19784 195: ok 19785 195: ok 19786 195: ok 19787 195: ok 19788 195: ok 19789 195: ok 19790 195: ok 19791 195: ok 19792 195: ok 19793 195: ok 19794 195: ok 19795 195: ok 19796 195: ok 19797 195: ok 19798 195: ok 19799 195: ok 19800 195: ok 19801 195: ok 19802 195: ok 19803 195: ok 19804 195: ok 19805 195: ok 19806 195: ok 19807 195: ok 19808 195: ok 19809 195: ok 19810 195: ok 19811 195: ok 19812 195: ok 19813 195: ok 19814 195: ok 19815 195: ok 19816 195: ok 19817 195: ok 19818 195: ok 19819 195: ok 19820 195: ok 19821 195: ok 19822 195: ok 19823 195: ok 19824 195: ok 19825 195: ok 19826 195: ok 19827 195: ok 19828 195: ok 19829 195: ok 19830 195: ok 19831 195: ok 19832 195: ok 19833 195: ok 19834 195: ok 19835 195: ok 19836 195: ok 19837 195: ok 19838 195: ok 19839 195: ok 19840 195: ok 19841 195: ok 19842 195: ok 19843 195: ok 19844 195: ok 19845 195: ok 19846 195: ok 19847 195: ok 19848 195: ok 19849 195: ok 19850 195: ok 19851 195: ok 19852 195: ok 19853 195: ok 19854 195: ok 19855 195: ok 19856 195: ok 19857 195: ok 19858 195: ok 19859 195: ok 19860 195: ok 19861 195: ok 19862 195: ok 19863 195: ok 19864 195: ok 19865 195: ok 19866 195: ok 19867 195: ok 19868 195: ok 19869 195: ok 19870 195: ok 19871 195: ok 19872 195: ok 19873 195: ok 19874 195: ok 19875 195: ok 19876 195: ok 19877 195: ok 19878 195: ok 19879 195: ok 19880 195: ok 19881 195: ok 19882 195: ok 19883 195: ok 19884 195: ok 19885 195: ok 19886 195: ok 19887 195: ok 19888 195: ok 19889 195: ok 19890 195: ok 19891 195: ok 19892 195: ok 19893 195: ok 19894 195: ok 19895 195: ok 19896 195: ok 19897 195: ok 19898 195: ok 19899 195: ok 19900 195: ok 19901 195: ok 19902 195: ok 19903 195: ok 19904 195: ok 19905 195: ok 19906 195: ok 19907 195: ok 19908 195: ok 19909 195: ok 19910 195: ok 19911 195: ok 19912 195: ok 19913 195: ok 19914 195: ok 19915 195: ok 19916 195: ok 19917 195: ok 19918 195: ok 19919 195: ok 19920 195: ok 19921 195: ok 19922 195: ok 19923 195: ok 19924 195: ok 19925 195: ok 19926 195: ok 19927 195: ok 19928 195: ok 19929 195: ok 19930 195: ok 19931 195: ok 19932 195: ok 19933 195: ok 19934 195: ok 19935 195: ok 19936 195: ok 19937 195: ok 19938 195: ok 19939 195: ok 19940 195: ok 19941 195: ok 19942 195: ok 19943 195: ok 19944 195: ok 19945 195: ok 19946 195: ok 19947 195: ok 19948 195: ok 19949 195: ok 19950 195: ok 19951 195: ok 19952 195: ok 19953 195: ok 19954 195: ok 19955 195: ok 19956 195: ok 19957 195: ok 19958 195: ok 19959 195: ok 19960 195: ok 19961 195: ok 19962 195: ok 19963 195: ok 19964 195: ok 19965 195: ok 19966 195: ok 19967 195: ok 19968 195: ok 19969 195: ok 19970 195: ok 19971 195: ok 19972 195: ok 19973 195: ok 19974 195: ok 19975 195: ok 19976 195: ok 19977 195: ok 19978 195: ok 19979 195: ok 19980 195: ok 19981 195: ok 19982 195: ok 19983 195: ok 19984 195: ok 19985 195: ok 19986 195: ok 19987 195: ok 19988 195: ok 19989 195: ok 19990 195: ok 19991 195: ok 19992 195: ok 19993 195: ok 19994 195: ok 19995 195: ok 19996 195: ok 19997 195: ok 19998 195: ok 19999 195: ok 20000 195: ok 20001 195: ok 20002 195: ok 20003 195: ok 20004 195: ok 20005 195: ok 20006 195: ok 20007 195: ok 20008 195: ok 20009 195: ok 20010 195: ok 20011 195: ok 20012 195: ok 20013 195: ok 20014 195: ok 20015 195: ok 20016 195: ok 20017 195: ok 20018 195: ok 20019 195: ok 20020 195: ok 20021 195: ok 20022 195: ok 20023 195: ok 20024 195: ok 20025 195: ok 20026 195: ok 20027 195: ok 20028 195: ok 20029 195: ok 20030 195: ok 20031 195: ok 20032 195: ok 20033 195: ok 20034 195: ok 20035 195: ok 20036 195: ok 20037 195: ok 20038 195: ok 20039 195: ok 20040 195: ok 20041 195: ok 20042 195: ok 20043 195: ok 20044 195: ok 20045 195: ok 20046 195: ok 20047 195: ok 20048 195: ok 20049 195: ok 20050 195: ok 20051 195: ok 20052 195: ok 20053 195: ok 20054 195: ok 20055 195: ok 20056 195: ok 20057 195: ok 20058 195: ok 20059 195: ok 20060 195: ok 20061 195: ok 20062 195: ok 20063 195: ok 20064 195: ok 20065 195: ok 20066 195: ok 20067 195: ok 20068 195: ok 20069 195: ok 20070 195: ok 20071 195: ok 20072 195: ok 20073 195: ok 20074 195: ok 20075 195: ok 20076 195: ok 20077 195: ok 20078 195: ok 20079 195: ok 20080 195: ok 20081 195: ok 20082 195: ok 20083 195: ok 20084 195: ok 20085 195: ok 20086 195: ok 20087 195: ok 20088 195: ok 20089 195: ok 20090 195: ok 20091 195: ok 20092 195: ok 20093 195: ok 20094 195: ok 20095 195: ok 20096 195: ok 20097 195: ok 20098 195: ok 20099 195: ok 20100 195: ok 20101 195: ok 20102 195: ok 20103 195: ok 20104 195: ok 20105 195: ok 20106 195: ok 20107 195: ok 20108 195: ok 20109 195: ok 20110 195: ok 20111 195: ok 20112 195: ok 20113 195: ok 20114 195: ok 20115 195: ok 20116 195: ok 20117 195: ok 20118 195: ok 20119 195: ok 20120 195: ok 20121 195: ok 20122 195: ok 20123 195: ok 20124 195: ok 20125 195: ok 20126 195: ok 20127 195: ok 20128 195: ok 20129 195: ok 20130 195: ok 20131 195: ok 20132 195: ok 20133 195: ok 20134 195: ok 20135 195: ok 20136 195: ok 20137 195: ok 20138 195: ok 20139 195: ok 20140 195: ok 20141 195: ok 20142 195: ok 20143 195: ok 20144 195: ok 20145 195: ok 20146 195: ok 20147 195: ok 20148 195: ok 20149 195: ok 20150 195: ok 20151 195: ok 20152 195: ok 20153 195: ok 20154 195: ok 20155 195: ok 20156 195: ok 20157 195: ok 20158 195: ok 20159 195: ok 20160 195: ok 20161 195: ok 20162 195: ok 20163 195: ok 20164 195: ok 20165 195: ok 20166 195: ok 20167 195: ok 20168 195: ok 20169 195: ok 20170 195: ok 20171 195: ok 20172 195: ok 20173 195: ok 20174 195: ok 20175 195: ok 20176 195: ok 20177 195: ok 20178 195: ok 20179 195: ok 20180 195: ok 20181 195: ok 20182 195: ok 20183 195: ok 20184 195: ok 20185 195: ok 20186 195: ok 20187 195: ok 20188 195: ok 20189 195: ok 20190 195: ok 20191 195: ok 20192 195: ok 20193 195: ok 20194 195: ok 20195 195: ok 20196 195: ok 20197 195: ok 20198 195: ok 20199 195: ok 20200 195: ok 20201 195: ok 20202 195: ok 20203 195: ok 20204 195: ok 20205 195: ok 20206 195: ok 20207 195: ok 20208 195: ok 20209 195: ok 20210 195: ok 20211 195: ok 20212 195: ok 20213 195: ok 20214 195: ok 20215 195: ok 20216 195: ok 20217 195: ok 20218 195: ok 20219 195: ok 20220 195: ok 20221 195: ok 20222 195: ok 20223 195: ok 20224 195: ok 20225 195: ok 20226 195: ok 20227 195: ok 20228 195: ok 20229 195: ok 20230 195: ok 20231 195: ok 20232 195: ok 20233 195: ok 20234 195: ok 20235 195: ok 20236 195: ok 20237 195: ok 20238 195: ok 20239 195: ok 20240 195: ok 20241 195: ok 20242 195: ok 20243 195: ok 20244 195: ok 20245 195: ok 20246 195: ok 20247 195: ok 20248 195: ok 20249 195: ok 20250 195: ok 20251 195: ok 20252 195: ok 20253 195: ok 20254 195: ok 20255 195: ok 20256 195: ok 20257 195: ok 20258 195: ok 20259 195: ok 20260 195: ok 20261 195: ok 20262 195: ok 20263 195: ok 20264 195: ok 20265 195: ok 20266 195: ok 20267 195: ok 20268 195: ok 20269 195: ok 20270 195: ok 20271 195: ok 20272 195: ok 20273 195: ok 20274 195: ok 20275 195: ok 20276 195: ok 20277 195: ok 20278 195: ok 20279 195: ok 20280 195: ok 20281 195: ok 20282 195: ok 20283 195: ok 20284 195: ok 20285 195: ok 20286 195: ok 20287 195: ok 20288 195: ok 20289 195: ok 20290 195: ok 20291 195: ok 20292 195: ok 20293 195: ok 20294 195: ok 20295 195: ok 20296 195: ok 20297 195: ok 20298 195: ok 20299 195: ok 20300 195: ok 20301 195: ok 20302 195: ok 20303 195: ok 20304 195: ok 20305 195: ok 20306 195: ok 20307 195: ok 20308 195: ok 20309 195: ok 20310 195: ok 20311 195: ok 20312 195: ok 20313 195: ok 20314 195: ok 20315 195: ok 20316 195: ok 20317 195: ok 20318 195: ok 20319 195: ok 20320 195: ok 20321 195: ok 20322 195: ok 20323 195: ok 20324 195: ok 20325 195: ok 20326 195: ok 20327 195: ok 20328 195: ok 20329 195: ok 20330 195: ok 20331 195: ok 20332 195: ok 20333 195: ok 20334 195: ok 20335 195: ok 20336 195: ok 20337 195: ok 20338 195: ok 20339 195: ok 20340 195: ok 20341 195: ok 20342 195: ok 20343 195: ok 20344 195: ok 20345 195: ok 20346 195: ok 20347 195: ok 20348 195: ok 20349 195: ok 20350 195: ok 20351 195: ok 20352 195: ok 20353 195: ok 20354 195: ok 20355 195: ok 20356 195: ok 20357 195: ok 20358 195: ok 20359 195: ok 20360 195: ok 20361 195: ok 20362 195: ok 20363 195: ok 20364 195: ok 20365 195: ok 20366 195: ok 20367 195: ok 20368 195: ok 20369 195: ok 20370 195: ok 20371 195: ok 20372 195: ok 20373 195: ok 20374 195: ok 20375 195: ok 20376 195: ok 20377 195: ok 20378 195: ok 20379 195: ok 20380 195: ok 20381 195: ok 20382 195: ok 20383 195: ok 20384 195: ok 20385 195: ok 20386 195: ok 20387 195: ok 20388 195: ok 20389 195: ok 20390 195: ok 20391 195: ok 20392 195: ok 20393 195: ok 20394 195: ok 20395 195: ok 20396 195: ok 20397 195: ok 20398 195: ok 20399 195: ok 20400 195: ok 20401 195: ok 20402 195: ok 20403 195: ok 20404 195: ok 20405 195: ok 20406 195: ok 20407 195: ok 20408 195: ok 20409 195: ok 20410 195: ok 20411 195: ok 20412 195: ok 20413 195: ok 20414 195: ok 20415 195: ok 20416 195: ok 20417 195: ok 20418 195: ok 20419 195: ok 20420 195: ok 20421 195: ok 20422 195: ok 20423 195: ok 20424 195: ok 20425 195: ok 20426 195: ok 20427 195: ok 20428 195: ok 20429 195: ok 20430 195: ok 20431 195: ok 20432 195: ok 20433 195: ok 20434 195: ok 20435 195: ok 20436 195: ok 20437 195: ok 20438 195: ok 20439 195: ok 20440 195: ok 20441 195: ok 20442 195: ok 20443 195: ok 20444 195: ok 20445 195: ok 20446 195: ok 20447 195: ok 20448 195: ok 20449 195: ok 20450 195: ok 20451 195: ok 20452 195: ok 20453 195: ok 20454 195: ok 20455 195: ok 20456 195: ok 20457 195: ok 20458 195: ok 20459 195: ok 20460 195: ok 20461 195: ok 20462 195: ok 20463 195: ok 20464 195: ok 20465 195: ok 20466 195: ok 20467 195: ok 20468 195: ok 20469 195: ok 20470 195: ok 20471 195: ok 20472 195: ok 20473 195: ok 20474 195: ok 20475 195: ok 20476 195: ok 20477 195: ok 20478 195: ok 20479 195: ok 20480 195: ok 20481 195: ok 20482 195: ok 20483 195: ok 20484 195: ok 20485 195: ok 20486 195: ok 20487 195: ok 20488 195: ok 20489 195: ok 20490 195: ok 20491 195: ok 20492 195: ok 20493 195: ok 20494 195: ok 20495 195: ok 20496 195: ok 20497 195: ok 20498 195: ok 20499 195: ok 20500 195: ok 20501 195: ok 20502 195: ok 20503 195: ok 20504 195: ok 20505 195: ok 20506 195: ok 20507 195: ok 20508 195: ok 20509 195: ok 20510 195: ok 20511 195: ok 20512 195: ok 20513 195: ok 20514 195: ok 20515 195: ok 20516 195: ok 20517 195: ok 20518 195: ok 20519 195: ok 20520 195: ok 20521 195: ok 20522 195: ok 20523 195: ok 20524 195: ok 20525 195: ok 20526 195: ok 20527 195: ok 20528 195: ok 20529 195: ok 20530 195: ok 20531 195: ok 20532 195: ok 20533 195: ok 20534 195: ok 20535 195: ok 20536 195: ok 20537 195: ok 20538 195: ok 20539 195: ok 20540 195: ok 20541 195: ok 20542 195: ok 20543 195: ok 20544 195: ok 20545 195: ok 20546 195: ok 20547 195: ok 20548 195: ok 20549 195: ok 20550 195: ok 20551 195: ok 20552 195: ok 20553 195: ok 20554 195: ok 20555 195: ok 20556 195: ok 20557 195: ok 20558 195: ok 20559 195: ok 20560 195: ok 20561 195: ok 20562 195: ok 20563 195: ok 20564 195: ok 20565 195: ok 20566 195: ok 20567 195: ok 20568 195: ok 20569 195: ok 20570 195: ok 20571 195: ok 20572 195: ok 20573 195: ok 20574 195: ok 20575 195: ok 20576 195: ok 20577 195: ok 20578 195: ok 20579 195: ok 20580 195: ok 20581 195: ok 20582 195: ok 20583 195: ok 20584 195: ok 20585 195: ok 20586 195: ok 20587 195: ok 20588 195: ok 20589 195: ok 20590 195: ok 20591 195: ok 20592 195: ok 20593 195: ok 20594 195: ok 20595 195: ok 20596 195: ok 20597 195: ok 20598 195: ok 20599 195: ok 20600 195: ok 20601 195: ok 20602 195: ok 20603 195: ok 20604 195: ok 20605 195: ok 20606 195: ok 20607 195: ok 20608 195: ok 20609 195: ok 20610 195: ok 20611 195: ok 20612 195: ok 20613 195: ok 20614 195: ok 20615 195: ok 20616 195: ok 20617 195: ok 20618 195: ok 20619 195: ok 20620 195: ok 20621 195: ok 20622 195: ok 20623 195: ok 20624 195: ok 20625 195: ok 20626 195: ok 20627 195: ok 20628 195: ok 20629 195: ok 20630 195: ok 20631 195: ok 20632 195: ok 20633 195: ok 20634 195: ok 20635 195: ok 20636 195: ok 20637 195: ok 20638 195: ok 20639 195: ok 20640 195: ok 20641 195: ok 20642 195: ok 20643 195: ok 20644 195: ok 20645 195: ok 20646 195: ok 20647 195: ok 20648 195: ok 20649 195: ok 20650 195: ok 20651 195: ok 20652 195: ok 20653 195: ok 20654 195: ok 20655 195: ok 20656 195: ok 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21941 195: ok 21942 195: ok 21943 195: ok 21944 195: ok 21945 195: ok 21946 195: ok 21947 195: ok 21948 195: ok 21949 195: ok 21950 195: ok 21951 195: ok 21952 195: ok 21953 195: ok 21954 195: ok 21955 195: ok 21956 195: ok 21957 195: ok 21958 195: ok 21959 195: ok 21960 195: ok 21961 195: ok 21962 195: ok 21963 195: ok 21964 195: ok 21965 195: ok 21966 195: ok 21967 195: ok 21968 195: ok 21969 195: ok 21970 195: ok 21971 195: ok 21972 195: ok 21973 195: ok 21974 195: ok 21975 195: ok 21976 195: ok 21977 195: ok 21978 195: ok 21979 195: ok 21980 195: ok 21981 195: ok 21982 195: ok 21983 195: ok 21984 195: ok 21985 195: ok 21986 195: ok 21987 195: ok 21988 195: ok 21989 195: ok 21990 195: ok 21991 195: ok 21992 195: ok 21993 195: ok 21994 195: ok 21995 195: ok 21996 195: ok 21997 195: ok 21998 195: ok 21999 195: ok 22000 195: ok 22001 195: ok 22002 195: ok 22003 195: ok 22004 195: ok 22005 195: ok 22006 195: ok 22007 195: ok 22008 195: ok 22009 195: ok 22010 195: ok 22011 195: ok 22012 195: ok 22013 195: ok 22014 195: ok 22015 195: ok 22016 195: ok 22017 195: ok 22018 195: ok 22019 195: ok 22020 195: ok 22021 195: ok 22022 195: ok 22023 195: ok 22024 195: ok 22025 195: ok 22026 195: ok 22027 195: ok 22028 195: ok 22029 195: ok 22030 195: ok 22031 195: ok 22032 195: ok 22033 195: ok 22034 195: ok 22035 195: ok 22036 195: ok 22037 195: ok 22038 195: ok 22039 195: ok 22040 195: ok 22041 195: ok 22042 195: ok 22043 195: ok 22044 195: ok 22045 195: ok 22046 195: ok 22047 195: ok 22048 195: ok 22049 195: ok 22050 195: ok 22051 195: ok 22052 195: ok 22053 195: ok 22054 195: ok 22055 195: ok 22056 195: ok 22057 195: ok 22058 195: ok 22059 195: ok 22060 195: ok 22061 195: ok 22062 195: ok 22063 195: ok 22064 195: ok 22065 195: ok 22066 195: ok 22067 195: ok 22068 195: ok 22069 195: ok 22070 195: ok 22071 195: ok 22072 195: ok 22073 195: ok 22074 195: ok 22075 195: ok 22076 195: ok 22077 195: ok 22078 195: ok 22079 195: ok 22080 195: ok 22081 195: ok 22082 195: ok 22083 195: ok 22084 195: ok 22085 195: ok 22086 195: ok 22087 195: ok 22088 195: ok 22089 195: ok 22090 195: ok 22091 195: ok 22092 195: ok 22093 195: ok 22094 195: ok 22095 195: ok 22096 195: ok 22097 195: ok 22098 195: ok 22099 195: ok 22100 195: ok 22101 195: ok 22102 195: ok 22103 195: ok 22104 195: ok 22105 195: ok 22106 195: ok 22107 195: ok 22108 195: ok 22109 195: ok 22110 195: ok 22111 195: ok 22112 195: ok 22113 195: ok 22114 195: ok 22115 195: ok 22116 195: ok 22117 195: ok 22118 195: ok 22119 195: ok 22120 195: ok 22121 195: ok 22122 195: ok 22123 195: ok 22124 195: ok 22125 195: ok 22126 195: ok 22127 195: ok 22128 195: ok 22129 195: ok 22130 195: ok 22131 195: ok 22132 195: ok 22133 195: ok 22134 195: ok 22135 195: ok 22136 195: ok 22137 195: ok 22138 195: ok 22139 195: ok 22140 195: ok 22141 195: ok 22142 195: ok 22143 195: ok 22144 195: ok 22145 195: ok 22146 195: ok 22147 195: ok 22148 195: ok 22149 195: ok 22150 195: ok 22151 195: ok 22152 195: ok 22153 195: ok 22154 195: ok 22155 195: ok 22156 195: ok 22157 195: ok 22158 195: ok 22159 195: ok 22160 195: ok 22161 195: ok 22162 195: ok 22163 195: ok 22164 195: ok 22165 195: ok 22166 195: ok 22167 195: ok 22168 195: ok 22169 195: ok 22170 195: ok 22171 195: ok 22172 195: ok 22173 195: ok 22174 195: ok 22175 195: ok 22176 195: ok 22177 195: ok 22178 195: ok 22179 195: ok 22180 195: ok 22181 195: ok 22182 195: ok 22183 195: ok 22184 195: ok 22185 195: ok 22186 195: ok 22187 195: ok 22188 195: ok 22189 195: ok 22190 195: ok 22191 195: ok 22192 195: ok 22193 195: ok 22194 195: ok 22195 195: ok 22196 195: ok 22197 195: ok 22198 195: ok 22199 195: ok 22200 195: ok 22201 195: ok 22202 195: ok 22203 195: ok 22204 195: ok 22205 195: ok 22206 195: ok 22207 195: ok 22208 195: ok 22209 195: ok 22210 195: ok 22211 195: ok 22212 195: ok 22213 195: ok 22214 195: ok 22215 195: ok 22216 195: ok 22217 195: ok 22218 195: ok 22219 195: ok 22220 195: ok 22221 195: ok 22222 195: ok 22223 195: ok 22224 195: ok 22225 195: ok 22226 195: ok 22227 195: ok 22228 195: ok 22229 195: ok 22230 195: ok 22231 195: ok 22232 195: ok 22233 195: ok 22234 195: ok 22235 195: ok 22236 195: ok 22237 195: ok 22238 195: ok 22239 195: ok 22240 195: ok 22241 195: ok 22242 195: ok 22243 195: ok 22244 195: ok 22245 195: ok 22246 195: ok 22247 195: ok 22248 195: ok 22249 195: ok 22250 195: ok 22251 195: ok 22252 195: ok 22253 195: ok 22254 195: ok 22255 195: ok 22256 195: ok 22257 195: ok 22258 195: ok 22259 195: ok 22260 195: ok 22261 195: ok 22262 195: ok 22263 195: ok 22264 195: ok 22265 195: ok 22266 195: ok 22267 195: ok 22268 195: ok 22269 195: ok 22270 195: ok 22271 195: ok 22272 195: ok 22273 195: ok 22274 195: ok 22275 195: ok 22276 195: ok 22277 195: ok 22278 195: ok 22279 195: ok 22280 195: ok 22281 195: ok 22282 195: ok 22283 195: ok 22284 195: ok 22285 195: ok 22286 195: ok 22287 195: ok 22288 195: ok 22289 195: ok 22290 195: ok 22291 195: ok 22292 195: ok 22293 195: ok 22294 195: ok 22295 195: ok 22296 195: ok 22297 195: ok 22298 195: ok 22299 195: ok 22300 195: ok 22301 195: ok 22302 195: ok 22303 195: ok 22304 195: ok 22305 195: ok 22306 195: ok 22307 195: ok 22308 195: ok 22309 195: ok 22310 195: ok 22311 195: ok 22312 195: ok 22313 195: ok 22314 195: ok 22315 195: ok 22316 195: ok 22317 195: ok 22318 195: ok 22319 195: ok 22320 195: ok 22321 195: ok 22322 195: ok 22323 195: ok 22324 195: ok 22325 195: ok 22326 195: ok 22327 195: ok 22328 195: ok 22329 195: ok 22330 195: ok 22331 195: ok 22332 195: ok 22333 195: ok 22334 195: ok 22335 195: ok 22336 195: ok 22337 195: ok 22338 195: ok 22339 195: ok 22340 195: ok 22341 195: ok 22342 195: ok 22343 195: ok 22344 195: ok 22345 195: ok 22346 195: ok 22347 195: ok 22348 195: ok 22349 195: ok 22350 195: ok 22351 195: ok 22352 195: ok 22353 195: ok 22354 195: ok 22355 195: ok 22356 195: ok 22357 195: ok 22358 195: ok 22359 195: ok 22360 195: ok 22361 195: ok 22362 195: ok 22363 195: ok 22364 195: ok 22365 195: ok 22366 195: ok 22367 195: ok 22368 195: ok 22369 195: ok 22370 195: ok 22371 195: ok 22372 195: ok 22373 195: ok 22374 195: ok 22375 195: ok 22376 195: ok 22377 195: ok 22378 195: ok 22379 195: ok 22380 195: ok 22381 195: ok 22382 195: ok 22383 195: ok 22384 195: ok 22385 195: ok 22386 195: ok 22387 195: ok 22388 195: ok 22389 195: ok 22390 195: ok 22391 195: ok 22392 195: ok 22393 195: ok 22394 195: ok 22395 195: ok 22396 195: ok 22397 195: ok 22398 195: ok 22399 195: ok 22400 195: ok 22401 195: ok 22402 195: ok 22403 195: ok 22404 195: ok 22405 195: ok 22406 195: ok 22407 195: ok 22408 195: ok 22409 195: ok 22410 195: ok 22411 195: ok 22412 195: ok 22413 195: ok 22414 195: ok 22415 195: ok 22416 195: ok 22417 195: ok 22418 195: ok 22419 195: ok 22420 195: ok 22421 195: ok 22422 195: ok 22423 195: ok 22424 195: ok 22425 195: ok 22426 195: ok 22427 195: ok 22428 195: ok 22429 195: ok 22430 195: ok 22431 195: ok 22432 195: ok 22433 195: ok 22434 195: ok 22435 195: ok 22436 195: ok 22437 195: ok 22438 195: ok 22439 195: ok 22440 195: ok 22441 195: ok 22442 195: ok 22443 195: ok 22444 195: ok 22445 195: ok 22446 195: ok 22447 195: ok 22448 195: ok 22449 195: ok 22450 195: ok 22451 195: ok 22452 195: ok 22453 195: ok 22454 195: ok 22455 195: ok 22456 195: ok 22457 195: ok 22458 195: ok 22459 195: ok 22460 195: ok 22461 195: ok 22462 195: ok 22463 195: ok 22464 195: ok 22465 195: ok 22466 195: ok 22467 195: ok 22468 195: ok 22469 195: ok 22470 195: ok 22471 195: ok 22472 195: ok 22473 195: ok 22474 195: ok 22475 195: ok 22476 195: ok 22477 195: ok 22478 195: ok 22479 195: ok 22480 195: ok 22481 195: ok 22482 195: ok 22483 195: ok 22484 195: ok 22485 195: ok 22486 195: ok 22487 195: ok 22488 195: ok 22489 195: ok 22490 195: ok 22491 195: ok 22492 195: ok 22493 195: ok 22494 195: ok 22495 195: ok 22496 195: ok 22497 195: ok 22498 195: ok 22499 195: ok 22500 195: ok 22501 195: ok 22502 195: ok 22503 195: ok 22504 195: ok 22505 195: ok 22506 195: ok 22507 195: ok 22508 195: ok 22509 195: ok 22510 195: ok 22511 195: ok 22512 195: ok 22513 195: ok 22514 195: ok 22515 195: ok 22516 195: ok 22517 195: ok 22518 195: ok 22519 195: ok 22520 195: ok 22521 195: ok 22522 195: ok 22523 195: ok 22524 195: ok 22525 195: ok 22526 195: ok 22527 195: ok 22528 195: ok 22529 195: ok 22530 195: ok 22531 195: ok 22532 195: ok 22533 195: ok 22534 195: ok 22535 195: ok 22536 195: ok 22537 195: ok 22538 195: ok 22539 195: ok 22540 195: ok 22541 195: ok 22542 195: ok 22543 195: ok 22544 195: ok 22545 195: ok 22546 195: ok 22547 195: ok 22548 195: ok 22549 195: ok 22550 195: ok 22551 195: ok 22552 195: ok 22553 195: ok 22554 195: ok 22555 195: ok 22556 195: ok 22557 195: ok 22558 195: ok 22559 195: ok 22560 195: ok 22561 195: ok 22562 195: ok 22563 195: ok 22564 195: ok 22565 195: ok 22566 195: ok 22567 195: ok 22568 195: ok 22569 195: ok 22570 195: ok 22571 195: ok 22572 195: ok 22573 195: ok 22574 195: ok 22575 195: ok 22576 195: ok 22577 195: ok 22578 195: ok 22579 195: ok 22580 195: ok 22581 195: ok 22582 195: ok 22583 195: ok 22584 195: ok 22585 195: ok 22586 195: ok 22587 195: ok 22588 195: ok 22589 195: ok 22590 195: ok 22591 195: ok 22592 195: ok 22593 195: ok 22594 195: ok 22595 195: ok 22596 195: ok 22597 195: ok 22598 195: ok 22599 195: ok 22600 195: ok 22601 195: ok 22602 195: ok 22603 195: ok 22604 195: ok 22605 195: ok 22606 195: ok 22607 195: ok 22608 195: ok 22609 195: ok 22610 195: ok 22611 195: ok 22612 195: ok 22613 195: ok 22614 195: ok 22615 195: ok 22616 195: ok 22617 195: ok 22618 195: ok 22619 195: ok 22620 195: ok 22621 195: ok 22622 195: ok 22623 195: ok 22624 195: ok 22625 195: ok 22626 195: ok 22627 195: ok 22628 195: ok 22629 195: ok 22630 195: ok 22631 195: ok 22632 195: ok 22633 195: ok 22634 195: ok 22635 195: ok 22636 195: ok 22637 195: ok 22638 195: ok 22639 195: ok 22640 195: ok 22641 195: ok 22642 195: ok 22643 195: ok 22644 195: ok 22645 195: ok 22646 195: ok 22647 195: ok 22648 195: ok 22649 195: ok 22650 195: ok 22651 195: ok 22652 195: ok 22653 195: ok 22654 195: ok 22655 195: ok 22656 195: ok 22657 195: ok 22658 195: ok 22659 195: ok 22660 195: ok 22661 195: ok 22662 195: ok 22663 195: ok 22664 195: ok 22665 195: ok 22666 195: ok 22667 195: ok 22668 195: ok 22669 195: ok 22670 195: ok 22671 195: ok 22672 195: ok 22673 195: ok 22674 195: ok 22675 195: ok 22676 195: ok 22677 195: ok 22678 195: ok 22679 195: ok 22680 195: ok 22681 195: ok 22682 195: ok 22683 195: ok 22684 195: ok 22685 195: ok 22686 195: ok 22687 195: ok 22688 195: ok 22689 195: ok 22690 195: ok 22691 195: ok 22692 195: ok 22693 195: ok 22694 195: ok 22695 195: ok 22696 195: ok 22697 195: ok 22698 195: ok 22699 195: ok 22700 195: ok 22701 195: ok 22702 195: ok 22703 195: ok 22704 195: ok 22705 195: ok 22706 195: ok 22707 195: ok 22708 195: ok 22709 195: ok 22710 195: ok 22711 195: ok 22712 195: ok 22713 195: ok 22714 195: ok 22715 195: ok 22716 195: ok 22717 195: ok 22718 195: ok 22719 195: ok 22720 195: ok 22721 195: ok 22722 195: ok 22723 195: ok 22724 195: ok 22725 195: ok 22726 195: ok 22727 195: ok 22728 195: ok 22729 195: ok 22730 195: ok 22731 195: ok 22732 195: ok 22733 195: ok 22734 195: ok 22735 195: ok 22736 195: ok 22737 195: ok 22738 195: ok 22739 195: ok 22740 195: ok 22741 195: ok 22742 195: ok 22743 195: ok 22744 195: ok 22745 195: ok 22746 195: ok 22747 195: ok 22748 195: ok 22749 195: ok 22750 195: ok 22751 195: ok 22752 195: ok 22753 195: ok 22754 195: ok 22755 195: ok 22756 195: ok 22757 195: ok 22758 195: ok 22759 195: ok 22760 195: ok 22761 195: ok 22762 195: ok 22763 195: ok 22764 195: ok 22765 195: ok 22766 195: ok 22767 195: ok 22768 195: ok 22769 195: ok 22770 195: ok 22771 195: ok 22772 195: ok 22773 195: ok 22774 195: ok 22775 195: ok 22776 195: ok 22777 195: ok 22778 195: ok 22779 195: ok 22780 195: ok 22781 195: ok 22782 195: ok 22783 195: ok 22784 195: ok 22785 195: ok 22786 195: ok 22787 195: ok 22788 195: ok 22789 195: ok 22790 195: ok 22791 195: ok 22792 195: ok 22793 195: ok 22794 195: ok 22795 195: ok 22796 195: ok 22797 195: ok 22798 195: ok 22799 195: ok 22800 195: ok 22801 195: ok 22802 195: ok 22803 195: ok 22804 195: ok 22805 195: ok 22806 195: ok 22807 195: ok 22808 195: ok 22809 195: ok 22810 195: ok 22811 195: ok 22812 195: ok 22813 195: ok 22814 195: ok 22815 195: ok 22816 195: ok 22817 195: ok 22818 195: ok 22819 195: ok 22820 195: ok 22821 195: ok 22822 195: ok 22823 195: ok 22824 195: ok 22825 195: ok 22826 195: ok 22827 195: ok 22828 195: ok 22829 195: ok 22830 195: ok 22831 195: ok 22832 195: ok 22833 195: ok 22834 195: ok 22835 195: ok 22836 195: ok 22837 195: ok 22838 195: ok 22839 195: ok 22840 195: ok 22841 195: ok 22842 195: ok 22843 195: ok 22844 195: ok 22845 195: ok 22846 195: ok 22847 195: ok 22848 195: ok 22849 195: ok 22850 195: ok 22851 195: ok 22852 195: ok 22853 195: ok 22854 195: ok 22855 195: ok 22856 195: ok 22857 195: ok 22858 195: ok 22859 195: ok 22860 195: ok 22861 195: ok 22862 195: ok 22863 195: ok 22864 195: ok 22865 195: ok 22866 195: ok 22867 195: ok 22868 195: ok 22869 195: ok 22870 195: ok 22871 195: ok 22872 195: ok 22873 195: ok 22874 195: ok 22875 195: ok 22876 195: ok 22877 195: ok 22878 195: ok 22879 195: ok 22880 195: ok 22881 195: ok 22882 195: ok 22883 195: ok 22884 195: ok 22885 195: ok 22886 195: ok 22887 195: ok 22888 195: ok 22889 195: ok 22890 195: ok 22891 195: ok 22892 195: ok 22893 195: ok 22894 195: ok 22895 195: ok 22896 195: ok 22897 195: ok 22898 195: ok 22899 195: ok 22900 195: ok 22901 195: ok 22902 195: ok 22903 195: ok 22904 195: ok 22905 195: ok 22906 195: ok 22907 195: ok 22908 195: ok 22909 195: ok 22910 195: ok 22911 195: ok 22912 195: ok 22913 195: ok 22914 195: ok 22915 195: ok 22916 195: ok 22917 195: ok 22918 195: ok 22919 195: ok 22920 195: ok 22921 195: ok 22922 195: ok 22923 195: ok 22924 195: ok 22925 195: ok 22926 195: ok 22927 195: ok 22928 195: ok 22929 195: ok 22930 195: ok 22931 195: ok 22932 195: ok 22933 195: ok 22934 195: ok 22935 195: ok 22936 195: ok 22937 195: ok 22938 195: ok 22939 195: ok 22940 195: ok 22941 195: ok 22942 195: ok 22943 195: ok 22944 195: ok 22945 195: ok 22946 195: ok 22947 195: ok 22948 195: ok 22949 195: ok 22950 195: ok 22951 195: ok 22952 195: ok 22953 195: ok 22954 195: ok 22955 195: ok 22956 195: ok 22957 195: ok 22958 195: ok 22959 195: ok 22960 195: ok 22961 195: ok 22962 195: ok 22963 195: ok 22964 195: ok 22965 195: ok 22966 195: ok 22967 195: ok 22968 195: ok 22969 195: ok 22970 195: ok 22971 195: ok 22972 195: ok 22973 195: ok 22974 195: ok 22975 195: ok 22976 195: ok 22977 195: ok 22978 195: ok 22979 195: ok 22980 195: ok 22981 195: ok 22982 195: ok 22983 195: ok 22984 195: ok 22985 195: ok 22986 195: ok 22987 195: ok 22988 195: ok 22989 195: ok 22990 195: ok 22991 195: ok 22992 195: ok 22993 195: ok 22994 195: ok 22995 195: ok 22996 195: ok 22997 195: ok 22998 195: ok 22999 195: ok 23000 195: # math: passed testDistancesAnglesOrthogonality 195: 1..23000 195: # math: all tests are successful 178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) 178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) 178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) 178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) 178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) 178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) 178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) 178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) 178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) 178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) 178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) 178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) 178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) 178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) 178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) 178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) 178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) 178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) 178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) 178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) 178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) 178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) 178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) 178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) 178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) 178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) 178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) 178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) 178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) 178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) 178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) 178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lqd_cmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lr8_ihs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lt8_cbh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lv0_ger.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvk_mnt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvu_9pp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lw2_u05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwv_ang.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lww_brg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwx_azd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lx6_zam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lxc_aym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly3_cog.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly4_coq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0n_hcp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0o_mpm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0p_elp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m13_hyf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m1o_caa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2p_hna.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2q_mnx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2r_mny.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m48_frg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m49_cmm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m51_tsx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m52_p17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5b_bn1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5c_brh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5e_am1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m66_bcp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m67_boa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m6w_12h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m78_clz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m79_mq1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7a_mqu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7q_dqo.sdf 194: ok 15911 194: ok 15912 194: ok 15913 194: ok 15914 194: ok 15915 194: ok 15916 194: ok 15917 194: ok 15918 194: ok 15919 194: ok 15920 194: ok 15921 194: ok 15922 194: ok 15923 194: ok 15924 194: ok 15925 194: ok 15926 194: ok 15927 194: ok 15928 194: ok 15929 194: ok 15930 194: ok 15931 194: ok 15932 194: ok 15933 194: ok 15934 194: ok 15935 194: ok 15936 194: ok 15937 194: ok 15938 194: ok 15939 194: ok 15940 194: ok 15941 194: ok 15942 194: ok 15943 194: ok 15944 194: ok 15945 194: ok 15946 194: ok 15947 194: ok 15948 194: ok 15949 194: ok 15950 194: ok 15951 194: ok 15952 194: ok 15953 194: ok 15954 194: ok 15955 194: ok 15956 194: ok 15957 194: ok 15958 194: ok 15959 194: ok 15960 194: ok 15961 194: ok 15962 194: ok 15963 194: ok 15964 194: ok 15965 194: ok 15966 194: ok 15967 194: ok 15968 194: ok 15969 194: ok 15970 194: ok 15971 194: ok 15972 194: ok 15973 194: ok 15974 194: ok 15975 194: ok 15976 194: ok 15977 194: ok 15978 194: ok 15979 194: ok 15980 194: ok 15981 194: ok 15982 194: ok 15983 194: ok 15984 194: ok 15985 194: ok 15986 194: ok 15987 194: ok 15988 194: ok 15989 194: ok 15990 194: ok 15991 194: ok 15992 194: ok 15993 194: ok 15994 194: ok 15995 194: ok 15996 194: ok 15997 194: ok 15998 194: ok 15999 194: ok 16000 194: ok 16001 194: ok 16002 194: ok 16003 194: ok 16004 194: ok 16005 194: ok 16006 194: ok 16007 194: ok 16008 194: ok 16009 194: ok 16010 194: ok 16011 194: ok 16012 194: ok 16013 194: ok 16014 194: ok 16015 194: ok 16016 194: ok 16017 194: ok 16018 194: ok 16019 194: ok 16020 194: ok 16021 194: ok 16022 194: ok 16023 194: ok 16024 194: ok 16025 194: ok 16026 194: ok 16027 194: ok 16028 194: ok 16029 194: ok 16030 194: ok 16031 194: ok 16032 194: ok 16033 194: ok 16034 194: ok 16035 194: ok 16036 194: ok 16037 194: ok 16038 194: ok 16039 194: ok 16040 194: ok 16041 194: ok 16042 194: ok 16043 194: ok 16044 194: ok 16045 194: ok 16046 194: ok 16047 194: ok 16048 194: ok 16049 194: ok 16050 194: ok 16051 194: ok 16052 194: ok 16053 194: ok 16054 194: ok 16055 194: ok 16056 194: ok 16057 194: ok 16058 194: ok 16059 194: ok 16060 194: ok 16061 194: ok 16062 194: ok 16063 194: ok 16064 194: ok 16065 194: ok 16066 194: ok 16067 194: ok 16068 194: ok 16069 194: ok 16070 194: ok 16071 194: ok 16072 194: ok 16073 194: ok 16074 194: ok 16075 194: ok 16076 194: ok 16077 194: ok 16078 194: ok 16079 194: ok 16080 194: ok 16081 194: ok 16082 194: ok 16083 194: ok 16084 194: ok 16085 194: ok 16086 194: ok 16087 194: ok 16088 194: ok 16089 194: ok 16090 194: ok 16091 194: ok 16092 194: ok 16093 194: ok 16094 194: ok 16095 194: ok 16096 194: ok 16097 194: ok 16098 194: ok 16099 194: ok 16100 194: ok 16101 194: ok 16102 194: ok 16103 194: ok 16104 194: ok 16105 194: ok 16106 194: ok 16107 194: ok 16108 194: ok 16109 194: ok 16110 194: ok 16111 194: ok 16112 194: ok 16113 194: ok 16114 194: ok 16115 194: ok 16116 194: ok 16117 194: ok 16118 194: ok 16119 194: ok 16120 194: ok 16121 194: ok 16122 194: ok 16123 194: ok 16124 194: ok 16125 194: ok 16126 194: ok 16127 194: ok 16128 194: ok 16129 194: ok 16130 194: ok 16131 194: ok 16132 194: ok 16133 194: ok 16134 194: ok 16135 194: ok 16136 194: ok 16137 194: ok 16138 194: ok 16139 194: ok 16140 194: ok 16141 194: ok 16142 194: ok 16143 194: ok 16144 194: ok 16145 194: ok 16146 194: ok 16147 194: ok 16148 194: ok 16149 194: ok 16150 194: ok 16151 194: ok 16152 194: ok 16153 194: ok 16154 194: ok 16155 194: ok 16156 194: ok 16157 194: ok 16158 194: ok 16159 194: ok 16160 194: ok 16161 194: ok 16162 194: ok 16163 194: ok 16164 194: ok 16165 194: ok 16166 194: ok 16167 194: ok 16168 194: ok 16169 194: ok 16170 194: ok 16171 194: ok 16172 194: ok 16173 194: ok 16174 194: ok 16175 194: ok 16176 194: ok 16177 194: ok 16178 194: ok 16179 194: ok 16180 194: ok 16181 194: ok 16182 194: ok 16183 194: ok 16184 194: ok 16185 194: ok 16186 194: ok 16187 194: ok 16188 194: ok 16189 194: ok 16190 194: ok 16191 194: ok 16192 194: ok 16193 194: ok 16194 194: ok 16195 194: ok 16196 194: ok 16197 194: ok 16198 194: ok 16199 194: ok 16200 194: ok 16201 194: ok 16202 194: ok 16203 194: ok 16204 194: ok 16205 194: ok 16206 194: ok 16207 194: ok 16208 194: ok 16209 194: ok 16210 194: ok 16211 194: ok 16212 194: ok 16213 194: ok 16214 194: ok 16215 194: ok 16216 194: ok 16217 194: ok 16218 194: ok 16219 194: ok 16220 194: ok 16221 194: ok 16222 194: ok 16223 194: ok 16224 194: ok 16225 194: ok 16226 194: ok 16227 194: ok 16228 194: ok 16229 194: ok 16230 194: ok 16231 194: ok 16232 194: ok 16233 194: ok 16234 194: ok 16235 194: ok 16236 194: ok 16237 194: ok 16238 194: ok 16239 194: ok 16240 194: ok 16241 194: ok 16242 194: ok 16243 194: ok 16244 194: ok 16245 194: ok 16246 194: ok 16247 194: ok 16248 194: ok 16249 194: ok 16250 194: ok 16251 194: ok 16252 194: ok 16253 194: ok 16254 194: ok 16255 194: ok 16256 194: ok 16257 194: ok 16258 194: ok 16259 194: ok 16260 194: ok 16261 194: ok 16262 194: ok 16263 194: ok 16264 194: ok 16265 194: ok 16266 194: ok 16267 194: ok 16268 194: ok 16269 194: ok 16270 194: ok 16271 194: ok 16272 194: ok 16273 194: ok 16274 194: ok 16275 194: ok 16276 194: ok 16277 194: ok 16278 194: ok 16279 194: ok 16280 194: ok 16281 194: ok 16282 194: ok 16283 194: ok 16284 194: ok 16285 194: ok 16286 194: ok 16287 194: ok 16288 194: ok 16289 194: ok 16290 194: ok 16291 194: ok 16292 194: ok 16293 194: ok 16294 194: ok 16295 194: ok 16296 194: ok 16297 194: ok 16298 194: ok 16299 194: ok 16300 194: ok 16301 194: ok 16302 194: ok 16303 194: ok 16304 194: ok 16305 194: ok 16306 194: ok 16307 194: ok 16308 194: ok 16309 194: ok 16310 194: ok 16311 194: ok 16312 194: ok 16313 194: ok 16314 194: ok 16315 194: ok 16316 194: ok 16317 194: ok 16318 194: ok 16319 194: ok 16320 194: ok 16321 194: ok 16322 194: ok 16323 194: ok 16324 194: ok 16325 194: ok 16326 194: ok 16327 194: ok 16328 194: ok 16329 194: ok 16330 194: ok 16331 194: ok 16332 194: ok 16333 194: ok 16334 194: ok 16335 194: ok 16336 194: ok 16337 194: ok 16338 194: ok 16339 194: ok 16340 194: ok 16341 194: ok 16342 194: ok 16343 194: ok 16344 194: ok 16345 194: ok 16346 194: ok 16347 194: ok 16348 194: ok 16349 194: ok 16350 194: ok 16351 194: ok 16352 194: ok 16353 194: ok 16354 194: ok 16355 194: ok 16356 194: ok 16357 194: ok 16358 194: ok 16359 194: ok 16360 194: ok 16361 194: ok 16362 194: ok 16363 194: ok 16364 194: ok 16365 194: ok 16366 194: ok 16367 194: ok 16368 194: ok 16369 194: ok 16370 194: ok 16371 194: ok 16372 194: ok 16373 194: ok 16374 194: ok 16375 194: ok 16376 194: ok 16377 194: ok 16378 194: ok 16379 194: ok 16380 194: ok 16381 194: ok 16382 194: ok 16383 194: ok 16384 194: ok 16385 194: ok 16386 194: ok 16387 194: ok 16388 194: ok 16389 194: ok 16390 194: ok 16391 194: ok 16392 194: ok 16393 194: ok 16394 194: ok 16395 194: ok 16396 194: ok 16397 194: ok 16398 194: ok 16399 194: ok 16400 194: ok 16401 194: ok 16402 194: ok 16403 194: ok 16404 194: ok 16405 194: ok 16406 194: ok 16407 194: ok 16408 194: ok 16409 194: ok 16410 194: ok 16411 194: ok 16412 194: ok 16413 194: ok 16414 194: ok 16415 194: ok 16416 194: ok 16417 194: ok 16418 194: ok 16419 194: ok 16420 194: ok 16421 194: ok 16422 194: ok 16423 194: ok 16424 194: ok 16425 194: ok 16426 194: ok 16427 194: ok 16428 194: ok 16429 194: ok 16430 194: ok 16431 194: ok 16432 194: ok 16433 194: ok 16434 194: ok 16435 194: ok 16436 194: ok 16437 194: ok 16438 194: ok 16439 194: ok 16440 194: ok 16441 194: ok 16442 194: ok 16443 194: ok 16444 194: ok 16445 194: ok 16446 194: ok 16447 194: ok 16448 194: ok 16449 194: ok 16450 194: ok 16451 194: ok 16452 194: ok 16453 194: ok 16454 194: ok 16455 194: ok 16456 194: ok 16457 194: ok 16458 194: ok 16459 194: ok 16460 194: ok 16461 194: ok 16462 194: ok 16463 194: ok 16464 194: ok 16465 194: ok 16466 194: ok 16467 194: ok 16468 194: ok 16469 194: ok 16470 194: ok 16471 194: ok 16472 194: ok 16473 194: ok 16474 194: ok 16475 194: ok 16476 194: ok 16477 194: ok 16478 194: ok 16479 194: ok 16480 194: ok 16481 194: ok 16482 194: ok 16483 194: ok 16484 194: ok 16485 194: ok 16486 194: ok 16487 194: ok 16488 194: ok 16489 194: ok 16490 194: ok 16491 194: ok 16492 194: ok 16493 194: ok 16494 194: ok 16495 194: ok 16496 194: ok 16497 194: ok 16498 194: ok 16499 194: ok 16500 194: ok 16501 194: ok 16502 194: ok 16503 194: ok 16504 194: ok 16505 194: ok 16506 194: ok 16507 194: ok 16508 194: ok 16509 194: ok 16510 194: ok 16511 194: ok 16512 194: ok 16513 194: ok 16514 194: ok 16515 194: ok 16516 194: ok 16517 194: ok 16518 194: ok 16519 194: ok 16520 194: ok 16521 194: ok 16522 194: ok 16523 194: ok 16524 194: ok 16525 194: ok 16526 194: ok 16527 194: ok 16528 194: ok 16529 194: ok 16530 194: ok 16531 194: ok 16532 194: ok 16533 194: ok 16534 194: ok 16535 194: ok 16536 194: ok 16537 194: ok 16538 194: ok 16539 194: ok 16540 194: ok 16541 194: ok 16542 194: ok 16543 194: ok 16544 194: ok 16545 194: ok 16546 194: ok 16547 194: ok 16548 194: ok 16549 194: ok 16550 194: ok 16551 194: ok 16552 194: ok 16553 194: ok 16554 194: ok 16555 194: ok 16556 194: ok 16557 194: ok 16558 194: ok 16559 194: ok 16560 194: ok 16561 194: ok 16562 194: ok 16563 194: ok 16564 194: ok 16565 194: ok 16566 194: ok 16567 194: ok 16568 194: ok 16569 194: ok 16570 194: ok 16571 194: ok 16572 194: ok 16573 194: ok 16574 194: ok 16575 194: ok 16576 194: ok 16577 194: ok 16578 194: ok 16579 194: ok 16580 194: ok 16581 194: ok 16582 194: ok 16583 194: ok 16584 194: ok 16585 194: ok 16586 194: ok 16587 194: ok 16588 194: ok 16589 194: ok 16590 194: ok 16591 194: ok 16592 194: ok 16593 194: ok 16594 194: ok 16595 194: ok 16596 194: ok 16597 194: ok 16598 194: ok 16599 194: ok 16600 194: ok 16601 194: ok 16602 194: ok 16603 194: ok 16604 194: ok 16605 194: ok 16606 194: ok 16607 194: ok 16608 194: ok 16609 194: ok 16610 194: ok 16611 194: ok 16612 194: ok 16613 194: ok 16614 194: ok 16615 194: ok 16616 194: ok 16617 194: ok 16618 194: ok 16619 194: ok 16620 194: ok 16621 194: ok 16622 194: ok 16623 194: ok 16624 194: ok 16625 194: ok 16626 194: ok 16627 194: ok 16628 194: ok 16629 194: ok 16630 194: ok 16631 194: ok 16632 194: ok 16633 194: ok 16634 194: ok 16635 194: ok 16636 194: ok 16637 194: ok 16638 194: ok 16639 194: ok 16640 194: ok 16641 194: ok 16642 194: ok 16643 194: ok 16644 194: ok 16645 194: ok 16646 194: ok 16647 194: ok 16648 194: ok 16649 194: ok 16650 194: ok 16651 194: ok 16652 194: ok 16653 194: ok 16654 194: ok 16655 194: ok 16656 194: ok 16657 194: ok 16658 194: ok 16659 194: ok 16660 194: ok 16661 194: ok 16662 194: ok 16663 194: ok 16664 194: ok 16665 194: ok 16666 194: ok 16667 194: ok 16668 194: ok 16669 194: ok 16670 194: ok 16671 194: ok 16672 194: ok 16673 194: ok 16674 194: ok 16675 194: ok 16676 194: ok 16677 194: ok 16678 194: ok 16679 194: ok 16680 194: ok 16681 194: ok 16682 194: ok 16683 194: ok 16684 194: ok 16685 194: ok 16686 194: ok 16687 194: ok 16688 194: ok 16689 194: ok 16690 194: ok 16691 194: ok 16692 194: ok 16693 194: ok 16694 194: ok 16695 194: ok 16696 194: ok 16697 194: ok 16698 194: ok 16699 194: ok 16700 194: ok 16701 194: ok 16702 194: ok 16703 194: ok 16704 194: ok 16705 194: ok 16706 194: ok 16707 194: ok 16708 194: ok 16709 194: ok 16710 194: ok 16711 194: ok 16712 194: ok 16713 194: ok 16714 194: ok 16715 194: ok 16716 194: ok 16717 194: ok 16718 194: ok 16719 194: ok 16720 194: ok 16721 194: ok 16722 194: ok 16723 194: ok 16724 194: ok 16725 194: ok 16726 194: ok 16727 194: ok 16728 194: ok 16729 194: ok 16730 194: ok 16731 194: ok 16732 194: ok 16733 194: ok 16734 194: ok 16735 194: ok 16736 194: ok 16737 194: ok 16738 194: ok 16739 194: ok 16740 194: ok 16741 194: ok 16742 194: ok 16743 194: ok 16744 194: ok 16745 194: ok 16746 194: ok 16747 194: ok 16748 194: ok 16749 194: ok 16750 194: ok 16751 194: ok 16752 194: ok 16753 194: ok 16754 194: ok 16755 194: ok 16756 194: ok 16757 194: ok 16758 194: ok 16759 194: ok 16760 194: ok 16761 194: ok 16762 194: ok 16763 194: ok 16764 194: ok 16765 194: ok 16766 194: ok 16767 194: ok 16768 194: ok 16769 194: ok 16770 194: ok 16771 194: ok 16772 194: ok 16773 194: ok 16774 194: ok 16775 194: ok 16776 194: ok 16777 194: ok 16778 194: ok 16779 194: ok 16780 194: ok 16781 194: ok 16782 194: ok 16783 194: ok 16784 194: ok 16785 194: ok 16786 194: ok 16787 194: ok 16788 194: ok 16789 194: ok 16790 194: ok 16791 194: ok 16792 194: ok 16793 194: ok 16794 194: ok 16795 194: ok 16796 194: ok 16797 194: ok 16798 194: ok 16799 194: ok 16800 194: ok 16801 194: ok 16802 194: ok 16803 194: ok 16804 194: ok 16805 194: ok 16806 194: ok 16807 194: ok 16808 194: ok 16809 194: ok 16810 194: ok 16811 194: ok 16812 194: ok 16813 194: ok 16814 194: ok 16815 194: ok 16816 194: ok 16817 194: ok 16818 194: ok 16819 194: ok 16820 194: ok 16821 194: ok 16822 194: ok 16823 194: ok 16824 194: ok 16825 194: ok 16826 194: ok 16827 194: ok 16828 194: ok 16829 194: ok 16830 194: ok 16831 194: ok 16832 194: ok 16833 194: ok 16834 194: ok 16835 194: ok 16836 194: ok 16837 194: ok 16838 194: ok 16839 194: ok 16840 194: ok 16841 194: ok 16842 194: ok 16843 194: ok 16844 194: ok 16845 194: ok 16846 194: ok 16847 194: ok 16848 194: ok 16849 194: ok 16850 194: ok 16851 194: ok 16852 194: ok 16853 194: ok 16854 194: ok 16855 194: ok 16856 194: ok 16857 194: ok 16858 194: ok 16859 194: ok 16860 194: ok 16861 194: ok 16862 194: ok 16863 194: ok 16864 194: ok 16865 194: ok 16866 194: ok 16867 194: ok 16868 194: ok 16869 194: ok 16870 194: ok 16871 194: ok 16872 194: ok 16873 194: ok 16874 194: ok 16875 194: ok 16876 194: ok 16877 194: ok 16878 194: ok 16879 194: ok 16880 194: ok 16881 194: ok 16882 194: ok 16883 194: ok 16884 194: ok 16885 194: ok 16886 194: ok 16887 194: ok 16888 194: ok 16889 194: ok 16890 194: ok 16891 194: ok 16892 194: ok 16893 194: ok 16894 194: ok 16895 194: ok 16896 194: ok 16897 194: ok 16898 194: ok 16899 194: ok 16900 194: ok 16901 194: ok 16902 194: ok 16903 194: ok 16904 194: ok 16905 194: ok 16906 194: ok 16907 194: ok 16908 194: ok 16909 194: ok 16910 194: ok 16911 194: ok 16912 194: ok 16913 194: ok 16914 194: ok 16915 194: ok 16916 194: ok 16917 194: ok 16918 194: ok 16919 194: ok 16920 194: ok 16921 194: ok 16922 194: ok 16923 194: ok 16924 194: ok 16925 194: ok 16926 194: ok 16927 194: ok 16928 194: ok 16929 194: ok 16930 194: ok 16931 194: ok 16932 194: ok 16933 194: ok 16934 194: ok 16935 194: ok 16936 194: ok 16937 194: ok 16938 194: ok 16939 194: ok 16940 194: ok 16941 194: ok 16942 194: ok 16943 194: ok 16944 194: ok 16945 194: ok 16946 194: ok 16947 194: ok 16948 194: ok 16949 194: ok 16950 194: ok 16951 194: ok 16952 194: ok 16953 194: ok 16954 194: ok 16955 194: ok 16956 194: ok 16957 194: ok 16958 194: ok 16959 194: ok 16960 194: ok 16961 194: ok 16962 194: ok 16963 194: ok 16964 194: ok 16965 194: ok 16966 194: ok 16967 194: ok 16968 194: ok 16969 194: ok 16970 194: ok 16971 194: ok 16972 194: ok 16973 194: ok 16974 194: ok 16975 194: ok 16976 194: ok 16977 194: ok 16978 194: ok 16979 194: ok 16980 194: ok 16981 194: ok 16982 194: ok 16983 194: ok 16984 194: ok 16985 194: ok 16986 194: ok 16987 194: ok 16988 194: ok 16989 194: ok 16990 194: ok 16991 194: ok 16992 194: ok 16993 194: ok 16994 194: ok 16995 194: ok 16996 194: ok 16997 194: ok 16998 194: ok 16999 194: ok 17000 194: ok 17001 194: ok 17002 194: ok 17003 194: ok 17004 194: ok 17005 194: ok 17006 194: ok 17007 194: ok 17008 194: ok 17009 194: ok 17010 194: ok 17011 194: ok 17012 194: ok 17013 194: ok 17014 194: ok 17015 194: ok 17016 194: ok 17017 194: ok 17018 194: ok 17019 194: ok 17020 194: ok 17021 194: ok 17022 194: ok 17023 194: ok 17024 194: ok 17025 194: ok 17026 194: ok 17027 194: ok 17028 194: ok 17029 194: ok 17030 194: ok 17031 194: ok 17032 194: ok 17033 194: ok 17034 194: ok 17035 194: ok 17036 194: ok 17037 194: ok 17038 194: ok 17039 194: ok 17040 194: ok 17041 194: ok 17042 194: ok 17043 194: ok 17044 194: ok 17045 194: ok 17046 194: ok 17047 194: ok 17048 194: ok 17049 194: ok 17050 194: ok 17051 194: ok 17052 194: ok 17053 194: ok 17054 194: ok 17055 194: ok 17056 194: ok 17057 194: ok 17058 194: ok 17059 194: ok 17060 194: ok 17061 194: ok 17062 194: ok 17063 194: ok 17064 194: ok 17065 194: ok 17066 194: ok 17067 194: ok 17068 194: ok 17069 194: ok 17070 194: ok 17071 194: ok 17072 194: ok 17073 194: ok 17074 194: ok 17075 194: ok 17076 194: ok 17077 194: ok 17078 194: ok 17079 194: ok 17080 194: ok 17081 194: ok 17082 194: ok 17083 194: ok 17084 194: ok 17085 194: ok 17086 194: ok 17087 194: ok 17088 194: ok 17089 194: ok 17090 194: ok 17091 194: ok 17092 194: ok 17093 194: ok 17094 194: ok 17095 194: ok 17096 194: ok 17097 194: ok 17098 194: ok 17099 194: ok 17100 194: ok 17101 194: ok 17102 194: ok 17103 194: ok 17104 194: ok 17105 194: ok 17106 194: ok 17107 194: ok 17108 194: ok 17109 194: ok 17110 194: ok 17111 194: ok 17112 194: ok 17113 194: ok 17114 194: ok 17115 194: ok 17116 194: ok 17117 194: ok 17118 194: ok 17119 194: ok 17120 194: ok 17121 194: ok 17122 194: ok 17123 194: ok 17124 194: ok 17125 194: ok 17126 194: ok 17127 194: ok 17128 194: ok 17129 194: ok 17130 194: ok 17131 194: ok 17132 194: ok 17133 194: ok 17134 194: ok 17135 194: ok 17136 194: ok 17137 194: ok 17138 194: ok 17139 194: ok 17140 194: ok 17141 194: ok 17142 194: ok 17143 194: ok 17144 194: ok 17145 194: ok 17146 194: ok 17147 194: ok 17148 194: ok 17149 194: ok 17150 194: ok 17151 194: ok 17152 194: ok 17153 194: ok 17154 194: ok 17155 194: ok 17156 194: ok 17157 194: ok 17158 194: ok 17159 194: ok 17160 194: ok 17161 194: ok 17162 194: ok 17163 194: ok 17164 194: ok 17165 194: ok 17166 194: ok 17167 194: ok 17168 194: ok 17169 194: ok 17170 194: ok 17171 194: ok 17172 194: ok 17173 194: ok 17174 194: ok 17175 194: ok 17176 194: ok 17177 194: ok 17178 194: ok 17179 194: ok 17180 194: ok 17181 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ok 17253 194: ok 17254 194: ok 17255 194: ok 17256 194: ok 17257 194: ok 17258 194: ok 17259 194: ok 17260 194: ok 17261 194: ok 17262 194: ok 17263 194: ok 17264 194: ok 17265 194: ok 17266 194: ok 17267 194: ok 17268 194: ok 17269 194: ok 17270 194: ok 17271 194: ok 17272 194: ok 17273 194: ok 17274 194: ok 17275 194: ok 17276 194: ok 17277 194: ok 17278 194: ok 17279 194: ok 17280 194: ok 17281 194: ok 17282 194: ok 17283 194: ok 17284 194: ok 17285 194: ok 17286 194: ok 17287 194: ok 17288 194: ok 17289 194: ok 17290 194: ok 17291 194: ok 17292 194: ok 17293 194: ok 17294 194: ok 17295 194: ok 17296 194: ok 17297 194: ok 17298 194: ok 17299 194: ok 17300 194: ok 17301 194: ok 17302 194: ok 17303 194: ok 17304 194: ok 17305 194: ok 17306 194: ok 17307 194: ok 17308 194: ok 17309 194: ok 17310 194: ok 17311 194: ok 17312 194: ok 17313 194: ok 17314 194: ok 17315 194: ok 17316 194: ok 17317 194: ok 17318 194: ok 17319 194: ok 17320 194: ok 17321 194: ok 17322 194: ok 17323 194: ok 17324 194: ok 17325 194: ok 17326 194: ok 17327 194: ok 17328 194: ok 17329 194: ok 17330 194: ok 17331 194: ok 17332 194: ok 17333 194: ok 17334 194: ok 17335 194: ok 17336 194: ok 17337 194: ok 17338 194: ok 17339 194: ok 17340 194: ok 17341 194: ok 17342 194: ok 17343 194: ok 17344 194: ok 17345 194: ok 17346 194: ok 17347 194: ok 17348 194: ok 17349 194: ok 17350 194: ok 17351 194: ok 17352 194: ok 17353 194: ok 17354 194: ok 17355 194: ok 17356 194: ok 17357 194: ok 17358 194: ok 17359 194: ok 17360 194: ok 17361 194: ok 17362 194: ok 17363 194: ok 17364 194: ok 17365 194: ok 17366 194: ok 17367 194: ok 17368 194: ok 17369 194: ok 17370 194: ok 17371 194: ok 17372 194: ok 17373 194: ok 17374 194: ok 17375 194: ok 17376 194: ok 17377 194: ok 17378 194: ok 17379 194: ok 17380 194: ok 17381 194: ok 17382 194: ok 17383 194: ok 17384 194: ok 17385 194: ok 17386 194: ok 17387 194: ok 17388 194: ok 17389 194: ok 17390 194: ok 17391 194: ok 17392 194: ok 17393 194: ok 17394 194: ok 17395 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ok 17467 194: ok 17468 194: ok 17469 194: ok 17470 194: ok 17471 194: ok 17472 194: ok 17473 194: ok 17474 194: ok 17475 194: ok 17476 194: ok 17477 194: ok 17478 194: ok 17479 194: ok 17480 194: ok 17481 194: ok 17482 194: ok 17483 194: ok 17484 194: ok 17485 194: ok 17486 194: ok 17487 194: ok 17488 194: ok 17489 194: ok 17490 194: ok 17491 194: ok 17492 194: ok 17493 194: ok 17494 194: ok 17495 194: ok 17496 194: ok 17497 194: ok 17498 194: ok 17499 194: ok 17500 194: ok 17501 194: ok 17502 194: ok 17503 194: ok 17504 194: ok 17505 194: ok 17506 194: ok 17507 194: ok 17508 194: ok 17509 194: ok 17510 194: ok 17511 194: ok 17512 194: ok 17513 194: ok 17514 194: ok 17515 194: ok 17516 194: ok 17517 194: ok 17518 194: ok 17519 194: ok 17520 194: ok 17521 194: ok 17522 194: ok 17523 194: ok 17524 194: ok 17525 194: ok 17526 194: ok 17527 194: ok 17528 194: ok 17529 194: ok 17530 194: ok 17531 194: ok 17532 194: ok 17533 194: ok 17534 194: ok 17535 194: ok 17536 194: ok 17537 194: ok 17538 194: ok 17539 194: ok 17540 194: ok 17541 194: ok 17542 194: ok 17543 194: ok 17544 194: ok 17545 194: ok 17546 194: ok 17547 194: ok 17548 194: ok 17549 194: ok 17550 194: ok 17551 194: ok 17552 194: ok 17553 194: ok 17554 194: ok 17555 194: ok 17556 194: ok 17557 194: ok 17558 194: ok 17559 194: ok 17560 194: ok 17561 194: ok 17562 194: ok 17563 194: ok 17564 194: ok 17565 194: ok 17566 194: ok 17567 194: ok 17568 194: ok 17569 194: ok 17570 194: ok 17571 194: ok 17572 194: ok 17573 194: ok 17574 194: ok 17575 194: ok 17576 194: ok 17577 194: ok 17578 194: ok 17579 194: ok 17580 194: ok 17581 194: ok 17582 194: ok 17583 194: ok 17584 194: ok 17585 194: ok 17586 194: ok 17587 194: ok 17588 194: ok 17589 194: ok 17590 194: ok 17591 194: ok 17592 194: ok 17593 194: ok 17594 194: ok 17595 194: ok 17596 194: ok 17597 194: ok 17598 194: ok 17599 194: ok 17600 194: ok 17601 194: ok 17602 194: ok 17603 194: ok 17604 194: ok 17605 194: ok 17606 194: ok 17607 194: ok 17608 194: ok 17609 194: ok 17610 194: ok 17611 194: ok 17612 194: ok 17613 194: ok 17614 194: ok 17615 194: ok 17616 194: ok 17617 194: ok 17618 194: ok 17619 194: ok 17620 194: ok 17621 194: ok 17622 194: ok 17623 194: ok 17624 194: ok 17625 194: ok 17626 194: ok 17627 194: ok 17628 194: ok 17629 194: ok 17630 194: ok 17631 194: ok 17632 194: ok 17633 194: ok 17634 194: ok 17635 194: ok 17636 194: ok 17637 194: ok 17638 194: ok 17639 194: ok 17640 194: ok 17641 194: ok 17642 194: ok 17643 194: ok 17644 194: ok 17645 194: ok 17646 194: ok 17647 194: ok 17648 194: ok 17649 194: ok 17650 194: ok 17651 194: ok 17652 194: ok 17653 194: ok 17654 194: ok 17655 194: ok 17656 194: ok 17657 194: ok 17658 194: ok 17659 194: ok 17660 194: ok 17661 194: ok 17662 194: ok 17663 194: ok 17664 194: ok 17665 194: ok 17666 194: ok 17667 194: ok 17668 194: ok 17669 194: ok 17670 194: ok 17671 194: ok 17672 194: ok 17673 194: ok 17674 194: ok 17675 194: ok 17676 194: ok 17677 194: ok 17678 194: ok 17679 194: ok 17680 194: ok 17681 194: ok 17682 194: ok 17683 194: ok 17684 194: ok 17685 194: ok 17686 194: ok 17687 194: ok 17688 194: ok 17689 194: ok 17690 194: ok 17691 194: ok 17692 194: ok 17693 194: ok 17694 194: ok 17695 194: ok 17696 194: ok 17697 194: ok 17698 194: ok 17699 194: ok 17700 194: ok 17701 194: ok 17702 194: ok 17703 194: ok 17704 194: ok 17705 194: ok 17706 194: ok 17707 194: ok 17708 194: ok 17709 194: ok 17710 194: ok 17711 194: ok 17712 194: ok 17713 194: ok 17714 194: ok 17715 194: ok 17716 194: ok 17717 194: ok 17718 194: ok 17719 194: ok 17720 194: ok 17721 194: ok 17722 194: ok 17723 194: ok 17724 194: ok 17725 194: ok 17726 194: ok 17727 194: ok 17728 194: ok 17729 194: ok 17730 194: ok 17731 194: ok 17732 194: ok 17733 194: ok 17734 194: ok 17735 194: ok 17736 194: ok 17737 194: ok 17738 194: ok 17739 194: ok 17740 194: ok 17741 194: ok 17742 194: ok 17743 194: ok 17744 194: ok 17745 194: ok 17746 194: ok 17747 194: ok 17748 194: ok 17749 194: ok 17750 194: ok 17751 194: ok 17752 194: ok 17753 194: ok 17754 194: ok 17755 194: ok 17756 194: ok 17757 194: ok 17758 194: ok 17759 194: ok 17760 194: ok 17761 194: ok 17762 194: ok 17763 194: ok 17764 194: ok 17765 194: ok 17766 194: ok 17767 194: ok 17768 194: ok 17769 194: ok 17770 194: ok 17771 194: ok 17772 194: ok 17773 194: ok 17774 194: ok 17775 194: ok 17776 194: ok 17777 194: ok 17778 194: ok 17779 194: ok 17780 194: ok 17781 194: ok 17782 194: ok 17783 194: ok 17784 194: ok 17785 194: ok 17786 194: ok 17787 194: ok 17788 194: ok 17789 194: ok 17790 194: ok 17791 194: ok 17792 194: ok 17793 194: ok 17794 194: ok 17795 194: ok 17796 194: ok 17797 194: ok 17798 194: ok 17799 194: ok 17800 194: ok 17801 194: ok 17802 194: ok 17803 194: ok 17804 194: ok 17805 194: ok 17806 194: ok 17807 194: ok 17808 194: ok 17809 194: ok 17810 194: ok 17811 194: ok 17812 194: ok 17813 194: ok 17814 194: ok 17815 194: ok 17816 194: ok 17817 194: ok 17818 194: ok 17819 194: ok 17820 194: ok 17821 194: ok 17822 194: ok 17823 194: ok 17824 194: ok 17825 194: ok 17826 194: ok 17827 194: ok 17828 194: ok 17829 194: ok 17830 194: ok 17831 194: ok 17832 194: ok 17833 194: ok 17834 194: ok 17835 194: ok 17836 194: ok 17837 194: ok 17838 194: ok 17839 194: ok 17840 194: ok 17841 194: ok 17842 194: ok 17843 194: ok 17844 194: ok 17845 194: ok 17846 194: ok 17847 194: ok 17848 194: ok 17849 194: ok 17850 194: ok 17851 194: ok 17852 194: ok 17853 194: ok 17854 194: ok 17855 194: ok 17856 194: ok 17857 194: ok 17858 194: ok 17859 194: ok 17860 194: ok 17861 194: ok 17862 194: ok 17863 194: ok 17864 194: ok 17865 194: ok 17866 194: ok 17867 194: ok 17868 194: ok 17869 194: ok 17870 194: ok 17871 194: ok 17872 194: ok 17873 194: ok 17874 194: ok 17875 194: ok 17876 194: ok 17877 194: ok 17878 194: ok 17879 194: ok 17880 194: ok 17881 194: ok 17882 194: ok 17883 194: ok 17884 194: ok 17885 194: ok 17886 194: ok 17887 194: ok 17888 194: ok 17889 194: ok 17890 194: ok 17891 194: ok 17892 194: ok 17893 194: ok 17894 194: ok 17895 194: ok 17896 194: ok 17897 194: ok 17898 194: ok 17899 194: ok 17900 194: ok 17901 194: ok 17902 194: ok 17903 194: ok 17904 194: ok 17905 194: ok 17906 194: ok 17907 194: ok 17908 194: ok 17909 194: ok 17910 194: ok 17911 194: ok 17912 194: ok 17913 194: ok 17914 194: ok 17915 194: ok 17916 194: ok 17917 194: ok 17918 194: ok 17919 194: ok 17920 194: ok 17921 194: ok 17922 194: ok 17923 194: ok 17924 194: ok 17925 194: ok 17926 194: ok 17927 194: ok 17928 194: ok 17929 194: ok 17930 194: ok 17931 194: ok 17932 194: ok 17933 194: ok 17934 194: ok 17935 194: ok 17936 194: ok 17937 194: ok 17938 194: ok 17939 194: ok 17940 194: ok 17941 194: ok 17942 194: ok 17943 194: ok 17944 194: ok 17945 194: ok 17946 194: ok 17947 194: ok 17948 194: ok 17949 194: ok 17950 194: ok 17951 194: ok 17952 194: ok 17953 194: ok 17954 194: ok 17955 194: ok 17956 194: ok 17957 194: ok 17958 194: ok 17959 194: ok 17960 194: ok 17961 194: ok 17962 194: ok 17963 194: ok 17964 194: ok 17965 194: ok 17966 194: ok 17967 194: ok 17968 194: ok 17969 194: ok 17970 194: ok 17971 194: ok 17972 194: ok 17973 194: ok 17974 194: ok 17975 194: ok 17976 194: ok 17977 194: ok 17978 194: ok 17979 194: ok 17980 194: ok 17981 194: ok 17982 194: ok 17983 194: ok 17984 194: ok 17985 194: ok 17986 194: ok 17987 194: ok 17988 194: ok 17989 194: ok 17990 194: ok 17991 194: ok 17992 194: ok 17993 194: ok 17994 194: ok 17995 194: ok 17996 194: ok 17997 194: ok 17998 194: ok 17999 194: ok 18000 194: ok 18001 194: ok 18002 194: ok 18003 194: ok 18004 194: ok 18005 194: ok 18006 194: ok 18007 194: ok 18008 194: ok 18009 194: ok 18010 194: ok 18011 194: ok 18012 194: ok 18013 194: ok 18014 194: ok 18015 194: ok 18016 194: ok 18017 194: ok 18018 194: ok 18019 194: ok 18020 194: ok 18021 194: ok 18022 194: ok 18023 194: ok 18024 194: ok 18025 194: ok 18026 194: ok 18027 194: ok 18028 194: ok 18029 194: ok 18030 194: ok 18031 194: ok 18032 194: ok 18033 194: ok 18034 194: ok 18035 194: ok 18036 194: ok 18037 194: ok 18038 194: ok 18039 194: ok 18040 194: ok 18041 194: ok 18042 194: ok 18043 194: ok 18044 194: ok 18045 194: ok 18046 194: ok 18047 194: ok 18048 194: ok 18049 194: ok 18050 194: ok 18051 194: ok 18052 194: ok 18053 194: ok 18054 194: ok 18055 194: ok 18056 194: ok 18057 194: ok 18058 194: ok 18059 194: ok 18060 194: ok 18061 194: ok 18062 194: ok 18063 194: ok 18064 194: ok 18065 194: ok 18066 194: ok 18067 194: ok 18068 194: ok 18069 194: ok 18070 194: ok 18071 194: ok 18072 194: ok 18073 194: ok 18074 194: ok 18075 194: ok 18076 194: ok 18077 194: ok 18078 194: ok 18079 194: ok 18080 194: ok 18081 194: ok 18082 194: ok 18083 194: ok 18084 194: ok 18085 194: ok 18086 194: ok 18087 194: ok 18088 194: ok 18089 194: ok 18090 194: ok 18091 194: ok 18092 194: ok 18093 194: ok 18094 194: ok 18095 194: ok 18096 194: ok 18097 194: ok 18098 194: ok 18099 194: ok 18100 194: ok 18101 194: ok 18102 194: ok 18103 194: ok 18104 194: ok 18105 194: ok 18106 194: ok 18107 194: ok 18108 194: ok 18109 194: ok 18110 194: ok 18111 194: ok 18112 194: ok 18113 194: ok 18114 194: ok 18115 194: ok 18116 194: ok 18117 194: ok 18118 194: ok 18119 194: ok 18120 194: ok 18121 194: ok 18122 194: ok 18123 194: ok 18124 194: ok 18125 194: ok 18126 194: ok 18127 194: ok 18128 194: ok 18129 194: ok 18130 194: ok 18131 194: ok 18132 194: ok 18133 194: ok 18134 194: ok 18135 194: ok 18136 194: ok 18137 194: ok 18138 194: ok 18139 194: ok 18140 194: ok 18141 194: ok 18142 194: ok 18143 194: ok 18144 194: ok 18145 194: ok 18146 194: ok 18147 194: ok 18148 194: ok 18149 194: ok 18150 194: ok 18151 194: ok 18152 194: ok 18153 194: ok 18154 194: ok 18155 194: ok 18156 194: ok 18157 194: ok 18158 194: ok 18159 194: ok 18160 194: ok 18161 194: ok 18162 194: ok 18163 194: ok 18164 194: ok 18165 194: ok 18166 194: ok 18167 194: ok 18168 194: ok 18169 194: ok 18170 194: ok 18171 194: ok 18172 194: ok 18173 194: ok 18174 194: ok 18175 194: ok 18176 194: ok 18177 194: ok 18178 194: ok 18179 194: ok 18180 194: ok 18181 194: ok 18182 194: ok 18183 194: ok 18184 194: ok 18185 194: ok 18186 194: ok 18187 194: ok 18188 194: ok 18189 194: ok 18190 194: ok 18191 194: ok 18192 194: ok 18193 194: ok 18194 194: ok 18195 194: ok 18196 194: ok 18197 194: ok 18198 194: ok 18199 194: ok 18200 194: ok 18201 194: ok 18202 194: ok 18203 194: ok 18204 194: ok 18205 194: ok 18206 194: ok 18207 194: ok 18208 194: ok 18209 194: ok 18210 194: ok 18211 194: ok 18212 194: ok 18213 194: ok 18214 194: ok 18215 194: ok 18216 194: ok 18217 194: ok 18218 194: ok 18219 194: ok 18220 194: ok 18221 194: ok 18222 194: ok 18223 194: ok 18224 194: ok 18225 194: ok 18226 194: ok 18227 194: ok 18228 194: ok 18229 194: ok 18230 194: ok 18231 194: ok 18232 194: ok 18233 194: ok 18234 194: ok 18235 194: ok 18236 194: ok 18237 194: ok 18238 194: ok 18239 194: ok 18240 194: ok 18241 194: ok 18242 194: ok 18243 194: ok 18244 194: ok 18245 194: ok 18246 194: ok 18247 194: ok 18248 194: ok 18249 194: ok 18250 194: ok 18251 194: ok 18252 194: ok 18253 194: ok 18254 194: ok 18255 194: ok 18256 194: ok 18257 194: ok 18258 194: ok 18259 194: ok 18260 194: ok 18261 194: ok 18262 194: ok 18263 194: ok 18264 194: ok 18265 194: ok 18266 194: ok 18267 194: ok 18268 194: ok 18269 194: ok 18270 194: ok 18271 194: ok 18272 194: ok 18273 194: ok 18274 194: ok 18275 194: ok 18276 194: ok 18277 194: ok 18278 194: ok 18279 194: ok 18280 194: ok 18281 194: ok 18282 194: ok 18283 194: ok 18284 194: ok 18285 194: ok 18286 194: ok 18287 194: ok 18288 194: ok 18289 194: ok 18290 194: ok 18291 194: ok 18292 194: ok 18293 194: ok 18294 194: ok 18295 194: ok 18296 194: ok 18297 194: ok 18298 194: ok 18299 194: ok 18300 194: ok 18301 194: ok 18302 194: ok 18303 194: ok 18304 194: ok 18305 194: ok 18306 194: ok 18307 194: ok 18308 194: ok 18309 194: ok 18310 194: ok 18311 194: ok 18312 194: ok 18313 194: ok 18314 194: ok 18315 194: ok 18316 194: ok 18317 194: ok 18318 194: ok 18319 194: ok 18320 194: ok 18321 194: ok 18322 194: ok 18323 194: ok 18324 194: ok 18325 194: ok 18326 194: ok 18327 194: ok 18328 194: ok 18329 194: ok 18330 194: ok 18331 194: ok 18332 194: ok 18333 194: ok 18334 194: ok 18335 194: ok 18336 194: ok 18337 194: ok 18338 194: ok 18339 194: ok 18340 194: ok 18341 194: ok 18342 194: ok 18343 194: ok 18344 194: ok 18345 194: ok 18346 194: ok 18347 194: ok 18348 194: ok 18349 194: ok 18350 194: ok 18351 194: ok 18352 194: ok 18353 194: ok 18354 194: ok 18355 194: ok 18356 194: ok 18357 194: ok 18358 194: ok 18359 194: ok 18360 194: ok 18361 194: ok 18362 194: ok 18363 194: ok 18364 194: ok 18365 194: ok 18366 194: ok 18367 194: ok 18368 194: ok 18369 194: ok 18370 194: ok 18371 194: ok 18372 194: ok 18373 194: ok 18374 194: ok 18375 194: ok 18376 194: ok 18377 194: ok 18378 194: ok 18379 194: ok 18380 194: ok 18381 194: ok 18382 194: ok 18383 194: ok 18384 194: ok 18385 194: ok 18386 194: ok 18387 194: ok 18388 194: ok 18389 194: ok 18390 194: ok 18391 194: ok 18392 194: ok 18393 194: ok 18394 194: ok 18395 194: ok 18396 194: ok 18397 194: ok 18398 194: ok 18399 194: ok 18400 194: ok 18401 194: ok 18402 194: ok 18403 194: ok 18404 194: ok 18405 194: ok 18406 194: ok 18407 194: ok 18408 194: ok 18409 194: ok 18410 194: ok 18411 194: ok 18412 194: ok 18413 194: ok 18414 194: ok 18415 194: ok 18416 194: ok 18417 194: ok 18418 194: ok 18419 194: ok 18420 194: ok 18421 194: ok 18422 194: ok 18423 194: ok 18424 194: ok 18425 194: ok 18426 194: ok 18427 194: ok 18428 194: ok 18429 194: ok 18430 194: ok 18431 194: ok 18432 194: ok 18433 194: ok 18434 194: ok 18435 194: ok 18436 194: ok 18437 194: ok 18438 194: ok 18439 194: ok 18440 194: ok 18441 194: ok 18442 194: ok 18443 194: ok 18444 194: ok 18445 194: ok 18446 194: ok 18447 194: ok 18448 194: ok 18449 194: ok 18450 194: ok 18451 194: ok 18452 194: ok 18453 194: ok 18454 194: ok 18455 194: ok 18456 194: ok 18457 194: ok 18458 194: ok 18459 194: ok 18460 194: ok 18461 194: ok 18462 194: ok 18463 194: ok 18464 194: ok 18465 194: ok 18466 194: ok 18467 194: ok 18468 194: ok 18469 194: ok 18470 194: ok 18471 194: ok 18472 194: ok 18473 194: ok 18474 194: ok 18475 194: ok 18476 194: ok 18477 194: ok 18478 194: ok 18479 194: ok 18480 194: ok 18481 194: ok 18482 194: ok 18483 194: ok 18484 194: ok 18485 194: ok 18486 194: ok 18487 194: ok 18488 194: ok 18489 194: ok 18490 194: ok 18491 194: ok 18492 194: ok 18493 194: ok 18494 194: ok 18495 194: ok 18496 194: ok 18497 194: ok 18498 194: ok 18499 194: ok 18500 194: ok 18501 194: ok 18502 194: ok 18503 194: ok 18504 194: ok 18505 194: ok 18506 194: ok 18507 194: ok 18508 194: ok 18509 194: ok 18510 194: ok 18511 194: ok 18512 194: ok 18513 194: ok 18514 194: ok 18515 194: ok 18516 194: ok 18517 194: ok 18518 194: ok 18519 194: ok 18520 194: ok 18521 194: ok 18522 194: ok 18523 194: ok 18524 194: ok 18525 194: ok 18526 194: ok 18527 194: ok 18528 194: ok 18529 194: ok 18530 194: ok 18531 194: ok 18532 194: ok 18533 194: ok 18534 194: ok 18535 194: ok 18536 194: ok 18537 194: ok 18538 194: ok 18539 194: ok 18540 194: ok 18541 194: ok 18542 194: ok 18543 194: ok 18544 194: ok 18545 194: ok 18546 194: ok 18547 194: ok 18548 194: ok 18549 194: ok 18550 194: ok 18551 194: ok 18552 194: ok 18553 194: ok 18554 194: ok 18555 194: ok 18556 194: ok 18557 194: ok 18558 194: ok 18559 194: ok 18560 194: ok 18561 194: ok 18562 194: ok 18563 194: ok 18564 194: ok 18565 194: ok 18566 194: ok 18567 194: ok 18568 194: ok 18569 194: ok 18570 194: ok 18571 194: ok 18572 194: ok 18573 194: ok 18574 194: ok 18575 194: ok 18576 194: ok 18577 194: ok 18578 194: ok 18579 194: ok 18580 194: ok 18581 194: ok 18582 194: ok 18583 194: ok 18584 194: ok 18585 194: ok 18586 194: ok 18587 194: ok 18588 194: ok 18589 194: ok 18590 194: ok 18591 194: ok 18592 194: ok 18593 194: ok 18594 194: ok 18595 194: ok 18596 194: ok 18597 194: ok 18598 194: ok 18599 194: ok 18600 194: ok 18601 194: ok 18602 194: ok 18603 194: ok 18604 194: ok 18605 194: ok 18606 194: ok 18607 194: ok 18608 194: ok 18609 194: ok 18610 194: ok 18611 194: ok 18612 194: ok 18613 194: ok 18614 194: ok 18615 194: ok 18616 194: ok 18617 194: ok 18618 194: ok 18619 194: ok 18620 194: ok 18621 194: ok 18622 194: ok 18623 194: ok 18624 194: ok 18625 194: ok 18626 194: ok 18627 194: ok 18628 194: ok 18629 194: ok 18630 194: ok 18631 194: ok 18632 194: ok 18633 194: ok 18634 194: ok 18635 194: ok 18636 194: ok 18637 194: ok 18638 194: ok 18639 194: ok 18640 194: ok 18641 194: ok 18642 194: ok 18643 194: ok 18644 194: ok 18645 194: ok 18646 194: ok 18647 194: ok 18648 194: ok 18649 194: ok 18650 194: ok 18651 194: ok 18652 194: ok 18653 194: ok 18654 194: ok 18655 194: ok 18656 194: ok 18657 194: ok 18658 194: ok 18659 194: ok 18660 194: ok 18661 194: ok 18662 194: ok 18663 194: ok 18664 194: ok 18665 194: ok 18666 194: ok 18667 194: ok 18668 194: ok 18669 194: ok 18670 194: ok 18671 194: ok 18672 194: ok 18673 194: ok 18674 194: ok 18675 194: ok 18676 194: ok 18677 194: ok 18678 194: ok 18679 194: ok 18680 194: ok 18681 194: ok 18682 194: ok 18683 194: ok 18684 194: ok 18685 194: ok 18686 194: ok 18687 194: ok 18688 194: ok 18689 194: ok 18690 194: ok 18691 194: ok 18692 194: ok 18693 194: ok 18694 194: ok 18695 194: ok 18696 194: ok 18697 194: ok 18698 194: ok 18699 194: ok 18700 194: ok 18701 194: ok 18702 194: ok 18703 194: ok 18704 194: ok 18705 194: ok 18706 194: ok 18707 194: ok 18708 194: ok 18709 194: ok 18710 194: ok 18711 194: ok 18712 194: ok 18713 194: ok 18714 194: ok 18715 194: ok 18716 194: ok 18717 194: ok 18718 194: ok 18719 194: ok 18720 194: ok 18721 194: ok 18722 194: ok 18723 194: ok 18724 194: ok 18725 194: ok 18726 194: ok 18727 194: ok 18728 194: ok 18729 194: ok 18730 194: ok 18731 194: ok 18732 194: ok 18733 194: ok 18734 194: ok 18735 194: ok 18736 194: ok 18737 194: ok 18738 194: ok 18739 194: ok 18740 194: ok 18741 194: ok 18742 194: ok 18743 194: ok 18744 194: ok 18745 194: ok 18746 194: ok 18747 194: ok 18748 194: ok 18749 194: ok 18750 194: ok 18751 194: ok 18752 194: ok 18753 194: ok 18754 194: ok 18755 194: ok 18756 194: ok 18757 194: ok 18758 194: ok 18759 194: ok 18760 194: ok 18761 194: ok 18762 194: ok 18763 194: ok 18764 194: ok 18765 194: ok 18766 194: ok 18767 194: ok 18768 194: ok 18769 194: ok 18770 194: ok 18771 194: ok 18772 194: ok 18773 194: ok 18774 194: ok 18775 194: ok 18776 194: ok 18777 194: ok 18778 194: ok 18779 194: ok 18780 194: ok 18781 194: ok 18782 194: ok 18783 194: ok 18784 194: ok 18785 194: ok 18786 194: ok 18787 194: ok 18788 194: ok 18789 194: ok 18790 194: ok 18791 194: ok 18792 194: ok 18793 194: ok 18794 194: ok 18795 194: ok 18796 194: ok 18797 194: ok 18798 194: ok 18799 194: ok 18800 194: ok 18801 194: ok 18802 194: ok 18803 194: ok 18804 194: ok 18805 194: ok 18806 194: ok 18807 194: ok 18808 194: ok 18809 194: ok 18810 194: ok 18811 194: ok 18812 194: ok 18813 194: ok 18814 194: ok 18815 194: ok 18816 194: ok 18817 194: ok 18818 194: ok 18819 194: ok 18820 194: ok 18821 194: ok 18822 194: ok 18823 194: ok 18824 194: ok 18825 194: ok 18826 194: ok 18827 194: ok 18828 194: ok 18829 194: ok 18830 194: ok 18831 194: ok 18832 194: ok 18833 194: ok 18834 194: ok 18835 194: ok 18836 194: ok 18837 194: ok 18838 194: ok 18839 194: ok 18840 194: ok 18841 194: ok 18842 194: ok 18843 194: ok 18844 194: ok 18845 194: ok 18846 194: ok 18847 194: ok 18848 194: ok 18849 194: ok 18850 194: ok 18851 194: ok 18852 194: ok 18853 194: ok 18854 194: ok 18855 194: ok 18856 194: ok 18857 194: ok 18858 194: ok 18859 194: ok 18860 194: ok 18861 194: ok 18862 194: ok 18863 194: ok 18864 194: ok 18865 194: ok 18866 194: ok 18867 194: ok 18868 194: ok 18869 194: ok 18870 194: ok 18871 194: ok 18872 194: ok 18873 194: ok 18874 194: ok 18875 194: ok 18876 194: ok 18877 194: ok 18878 194: ok 18879 194: ok 18880 194: ok 18881 194: ok 18882 194: ok 18883 194: ok 18884 194: ok 18885 194: ok 18886 194: ok 18887 194: ok 18888 194: ok 18889 194: ok 18890 194: ok 18891 194: ok 18892 194: ok 18893 194: ok 18894 194: ok 18895 194: ok 18896 194: ok 18897 194: ok 18898 194: ok 18899 194: ok 18900 194: ok 18901 194: ok 18902 194: ok 18903 194: ok 18904 194: ok 18905 194: ok 18906 194: ok 18907 194: ok 18908 194: ok 18909 194: ok 18910 194: ok 18911 194: ok 18912 194: ok 18913 194: ok 18914 194: ok 18915 194: ok 18916 194: ok 18917 194: ok 18918 194: ok 18919 194: ok 18920 194: ok 18921 194: ok 18922 194: ok 18923 194: ok 18924 194: ok 18925 194: ok 18926 194: ok 18927 194: ok 18928 194: ok 18929 194: ok 18930 194: ok 18931 194: ok 18932 194: ok 18933 194: ok 18934 194: ok 18935 194: ok 18936 194: ok 18937 194: ok 18938 194: ok 18939 194: ok 18940 194: ok 18941 194: ok 18942 194: ok 18943 194: ok 18944 194: ok 18945 194: ok 18946 194: ok 18947 194: ok 18948 194: ok 18949 194: ok 18950 194: ok 18951 194: ok 18952 194: ok 18953 194: ok 18954 194: ok 18955 194: ok 18956 194: ok 18957 194: ok 18958 194: ok 18959 194: ok 18960 194: ok 18961 194: ok 18962 194: ok 18963 194: ok 18964 194: ok 18965 194: ok 18966 194: ok 18967 194: ok 18968 194: ok 18969 194: ok 18970 194: ok 18971 194: ok 18972 194: ok 18973 194: ok 18974 194: ok 18975 194: ok 18976 194: ok 18977 194: ok 18978 194: ok 18979 194: ok 18980 194: ok 18981 194: ok 18982 194: ok 18983 194: ok 18984 194: ok 18985 194: ok 18986 194: ok 18987 194: ok 18988 194: ok 18989 194: ok 18990 194: ok 18991 194: ok 18992 194: ok 18993 194: ok 18994 194: ok 18995 194: ok 18996 194: ok 18997 194: ok 18998 194: ok 18999 194: ok 19000 194: ok 19001 194: ok 19002 194: ok 19003 194: ok 19004 194: ok 19005 194: ok 19006 194: ok 19007 194: ok 19008 194: ok 19009 194: ok 19010 194: ok 19011 194: ok 19012 194: ok 19013 194: ok 19014 194: ok 19015 194: ok 19016 194: ok 19017 194: ok 19018 194: ok 19019 194: ok 19020 194: ok 19021 194: ok 19022 194: ok 19023 194: ok 19024 194: ok 19025 194: ok 19026 194: ok 19027 194: ok 19028 194: ok 19029 194: ok 19030 194: ok 19031 194: ok 19032 194: ok 19033 194: ok 19034 194: ok 19035 194: ok 19036 194: ok 19037 194: ok 19038 194: ok 19039 194: ok 19040 194: ok 19041 194: ok 19042 194: ok 19043 194: ok 19044 194: ok 19045 194: ok 19046 194: ok 19047 194: ok 19048 194: ok 19049 194: ok 19050 194: ok 19051 194: ok 19052 194: ok 19053 194: ok 19054 194: ok 19055 194: ok 19056 194: ok 19057 194: ok 19058 194: ok 19059 194: ok 19060 194: ok 19061 194: ok 19062 194: ok 19063 194: ok 19064 194: ok 19065 194: ok 19066 194: ok 19067 194: ok 19068 194: ok 19069 194: ok 19070 194: ok 19071 194: ok 19072 194: ok 19073 194: ok 19074 194: ok 19075 194: ok 19076 194: ok 19077 194: ok 19078 194: ok 19079 194: ok 19080 194: ok 19081 194: ok 19082 194: ok 19083 194: ok 19084 194: ok 19085 194: ok 19086 194: ok 19087 194: ok 19088 194: ok 19089 194: ok 19090 194: ok 19091 194: ok 19092 194: ok 19093 194: ok 19094 194: ok 19095 194: ok 19096 194: ok 19097 194: ok 19098 194: ok 19099 194: ok 19100 194: ok 19101 194: ok 19102 194: ok 19103 194: ok 19104 194: ok 19105 194: ok 19106 194: ok 19107 194: ok 19108 194: ok 19109 194: ok 19110 194: ok 19111 194: ok 19112 194: ok 19113 194: ok 19114 194: ok 19115 194: ok 19116 194: ok 19117 194: ok 19118 194: ok 19119 194: ok 19120 194: ok 19121 194: ok 19122 194: ok 19123 194: ok 19124 194: ok 19125 194: ok 19126 194: ok 19127 194: ok 19128 194: ok 19129 194: ok 19130 194: ok 19131 194: ok 19132 194: ok 19133 194: ok 19134 194: ok 19135 194: ok 19136 194: ok 19137 194: ok 19138 194: ok 19139 194: ok 19140 194: ok 19141 194: ok 19142 194: ok 19143 194: ok 19144 194: ok 19145 194: ok 19146 194: ok 19147 194: ok 19148 194: ok 19149 194: ok 19150 194: ok 19151 194: ok 19152 194: ok 19153 194: ok 19154 194: ok 19155 194: ok 19156 194: ok 19157 194: ok 19158 194: ok 19159 194: ok 19160 194: ok 19161 194: ok 19162 194: ok 19163 194: ok 19164 194: ok 19165 194: ok 19166 194: ok 19167 194: ok 19168 194: ok 19169 194: ok 19170 194: ok 19171 194: ok 19172 194: ok 19173 194: ok 19174 194: ok 19175 194: ok 19176 194: ok 19177 194: ok 19178 194: ok 19179 194: ok 19180 194: ok 19181 194: ok 19182 194: ok 19183 194: ok 19184 194: ok 19185 194: ok 19186 194: ok 19187 194: ok 19188 194: ok 19189 194: ok 19190 194: ok 19191 194: ok 19192 194: ok 19193 194: ok 19194 194: ok 19195 194: ok 19196 194: ok 19197 194: ok 19198 194: ok 19199 194: ok 19200 194: ok 19201 194: ok 19202 194: ok 19203 194: ok 19204 194: ok 19205 194: ok 19206 194: ok 19207 194: ok 19208 194: ok 19209 194: ok 19210 194: ok 19211 194: ok 19212 194: ok 19213 194: ok 19214 194: ok 19215 194: ok 19216 194: ok 19217 194: ok 19218 194: ok 19219 194: ok 19220 194: ok 19221 194: ok 19222 194: ok 19223 194: ok 19224 194: ok 19225 194: ok 19226 194: ok 19227 194: ok 19228 194: ok 19229 194: ok 19230 194: ok 19231 194: ok 19232 194: ok 19233 194: ok 19234 194: ok 19235 194: ok 19236 194: ok 19237 194: ok 19238 194: ok 19239 194: ok 19240 194: ok 19241 194: ok 19242 194: ok 19243 194: ok 19244 194: ok 19245 194: ok 19246 194: ok 19247 194: ok 19248 194: ok 19249 194: ok 19250 194: ok 19251 194: ok 19252 194: ok 19253 194: ok 19254 194: ok 19255 194: ok 19256 194: ok 19257 194: ok 19258 194: ok 19259 194: ok 19260 194: ok 19261 194: ok 19262 194: ok 19263 194: ok 19264 194: ok 19265 194: ok 19266 194: ok 19267 194: ok 19268 194: ok 19269 194: ok 19270 194: ok 19271 194: ok 19272 194: ok 19273 194: ok 19274 194: ok 19275 194: ok 19276 194: ok 19277 194: ok 19278 194: ok 19279 194: ok 19280 194: ok 19281 194: ok 19282 194: ok 19283 194: ok 19284 194: ok 19285 194: ok 19286 194: ok 19287 194: ok 19288 194: ok 19289 194: ok 19290 194: ok 19291 194: ok 19292 194: ok 19293 194: ok 19294 194: ok 19295 194: ok 19296 194: ok 19297 194: ok 19298 194: ok 19299 194: ok 19300 194: ok 19301 194: ok 19302 194: ok 19303 194: ok 19304 194: ok 19305 194: ok 19306 194: ok 19307 194: ok 19308 194: ok 19309 194: ok 19310 194: ok 19311 194: ok 19312 194: ok 19313 194: ok 19314 194: ok 19315 194: ok 19316 194: ok 19317 194: ok 19318 194: ok 19319 194: ok 19320 194: ok 19321 194: ok 19322 194: ok 19323 194: ok 19324 194: ok 19325 194: ok 19326 194: ok 19327 194: ok 19328 194: ok 19329 194: ok 19330 194: ok 19331 194: ok 19332 194: ok 19333 194: ok 19334 194: ok 19335 194: ok 19336 194: ok 19337 194: ok 19338 194: ok 19339 194: ok 19340 194: ok 19341 194: ok 19342 194: ok 19343 194: ok 19344 194: ok 19345 194: ok 19346 194: ok 19347 194: ok 19348 194: ok 19349 194: ok 19350 194: ok 19351 194: ok 19352 194: ok 19353 194: ok 19354 194: ok 19355 194: ok 19356 194: ok 19357 194: ok 19358 194: ok 19359 194: ok 19360 194: ok 19361 194: ok 19362 194: ok 19363 194: ok 19364 194: ok 19365 194: ok 19366 194: ok 19367 194: ok 19368 194: ok 19369 194: ok 19370 194: ok 19371 194: ok 19372 194: ok 19373 194: ok 19374 194: ok 19375 194: ok 19376 194: ok 19377 194: ok 19378 194: ok 19379 194: ok 19380 194: ok 19381 194: ok 19382 194: ok 19383 194: ok 19384 194: ok 19385 194: ok 19386 194: ok 19387 194: ok 19388 194: ok 19389 194: ok 19390 194: ok 19391 194: ok 19392 194: ok 19393 194: ok 19394 194: ok 19395 194: ok 19396 194: ok 19397 194: ok 19398 194: ok 19399 194: ok 19400 194: ok 19401 194: ok 19402 194: ok 19403 194: ok 19404 194: ok 19405 194: ok 19406 194: ok 19407 194: ok 19408 194: ok 19409 194: ok 19410 194: ok 19411 194: ok 19412 194: ok 19413 194: ok 19414 194: ok 19415 194: ok 19416 194: ok 19417 194: ok 19418 194: ok 19419 194: ok 19420 194: ok 19421 194: ok 19422 194: ok 19423 194: ok 19424 194: ok 19425 194: ok 19426 194: ok 19427 194: ok 19428 194: ok 19429 194: ok 19430 194: ok 19431 194: ok 19432 194: ok 19433 194: ok 19434 194: ok 19435 194: ok 19436 194: ok 19437 194: ok 19438 194: ok 19439 194: ok 19440 194: ok 19441 194: ok 19442 194: ok 19443 194: ok 19444 194: ok 19445 194: ok 19446 194: ok 19447 194: ok 19448 194: ok 19449 194: ok 19450 194: ok 19451 194: ok 19452 194: ok 19453 194: ok 19454 194: ok 19455 194: ok 19456 194: ok 19457 194: ok 19458 194: ok 19459 194: ok 19460 194: ok 19461 194: ok 19462 194: ok 19463 194: ok 19464 194: ok 19465 194: ok 19466 194: ok 19467 194: ok 19468 194: ok 19469 194: ok 19470 194: ok 19471 194: ok 19472 194: ok 19473 194: ok 19474 194: ok 19475 194: ok 19476 194: ok 19477 194: ok 19478 194: ok 19479 194: ok 19480 194: ok 19481 194: ok 19482 194: ok 19483 194: ok 19484 194: ok 19485 194: ok 19486 194: ok 19487 194: ok 19488 194: ok 19489 194: ok 19490 194: ok 19491 194: ok 19492 194: ok 19493 194: ok 19494 194: ok 19495 194: ok 19496 194: ok 19497 194: ok 19498 194: ok 19499 194: ok 19500 194: ok 19501 194: ok 19502 194: ok 19503 194: ok 19504 194: ok 19505 194: ok 19506 194: ok 19507 194: ok 19508 194: ok 19509 194: ok 19510 194: ok 19511 194: ok 19512 194: ok 19513 194: ok 19514 194: ok 19515 194: ok 19516 194: ok 19517 194: ok 19518 194: ok 19519 194: ok 19520 194: ok 19521 194: ok 19522 194: ok 19523 194: ok 19524 194: ok 19525 194: ok 19526 194: ok 19527 194: ok 19528 194: ok 19529 194: ok 19530 194: ok 19531 194: ok 19532 194: ok 19533 194: ok 19534 194: ok 19535 194: ok 19536 194: ok 19537 194: ok 19538 194: ok 19539 194: ok 19540 194: ok 19541 194: ok 19542 194: ok 19543 194: ok 19544 194: ok 19545 194: ok 19546 194: ok 19547 194: ok 19548 194: ok 19549 194: ok 19550 194: ok 19551 194: ok 19552 194: ok 19553 194: ok 19554 194: ok 19555 194: ok 19556 194: ok 19557 194: ok 19558 194: ok 19559 194: ok 19560 194: ok 19561 194: ok 19562 194: ok 19563 194: ok 19564 194: ok 19565 194: ok 19566 194: ok 19567 194: ok 19568 194: ok 19569 194: ok 19570 194: ok 19571 194: ok 19572 194: ok 19573 194: ok 19574 194: ok 19575 194: ok 19576 194: ok 19577 194: ok 19578 194: ok 19579 194: ok 19580 194: ok 19581 194: ok 19582 194: ok 19583 194: ok 19584 194: ok 19585 194: ok 19586 194: ok 19587 194: ok 19588 194: ok 19589 194: ok 19590 194: ok 19591 194: ok 19592 194: ok 19593 194: ok 19594 194: ok 19595 194: ok 19596 194: ok 19597 194: ok 19598 194: ok 19599 194: ok 19600 194: ok 19601 194: ok 19602 194: ok 19603 194: ok 19604 194: ok 19605 194: ok 19606 194: ok 19607 194: ok 19608 194: ok 19609 194: ok 19610 194: ok 19611 194: ok 19612 194: ok 19613 194: ok 19614 194: ok 19615 194: ok 19616 194: ok 19617 194: ok 19618 194: ok 19619 194: ok 19620 194: ok 19621 194: ok 19622 194: ok 19623 194: ok 19624 194: ok 19625 194: ok 19626 194: ok 19627 194: ok 19628 194: ok 19629 194: ok 19630 194: ok 19631 194: ok 19632 194: ok 19633 194: ok 19634 194: ok 19635 194: ok 19636 194: ok 19637 194: ok 19638 194: ok 19639 194: ok 19640 194: ok 19641 194: ok 19642 194: ok 19643 194: ok 19644 194: ok 19645 194: ok 19646 194: ok 19647 194: ok 19648 194: ok 19649 194: ok 19650 194: ok 19651 194: ok 19652 194: ok 19653 194: ok 19654 194: ok 19655 194: ok 19656 194: ok 19657 194: ok 19658 194: ok 19659 194: ok 19660 194: ok 19661 194: ok 19662 194: ok 19663 194: ok 19664 194: ok 19665 194: ok 19666 194: ok 19667 194: ok 19668 194: ok 19669 194: ok 19670 194: ok 19671 194: ok 19672 194: ok 19673 194: ok 19674 194: ok 19675 194: ok 19676 194: ok 19677 194: ok 19678 194: ok 19679 194: ok 19680 194: ok 19681 194: ok 19682 194: ok 19683 194: ok 19684 194: ok 19685 194: ok 19686 194: ok 19687 194: ok 19688 194: ok 19689 194: ok 19690 194: ok 19691 194: ok 19692 194: ok 19693 194: ok 19694 194: ok 19695 194: ok 19696 194: ok 19697 194: ok 19698 194: ok 19699 194: ok 19700 194: ok 19701 194: ok 19702 194: ok 19703 194: ok 19704 194: ok 19705 194: ok 19706 194: ok 19707 194: ok 19708 194: ok 19709 194: ok 19710 194: ok 19711 194: ok 19712 194: ok 19713 194: ok 19714 194: ok 19715 194: ok 19716 194: ok 19717 194: ok 19718 194: ok 19719 194: ok 19720 194: ok 19721 194: ok 19722 194: ok 19723 194: ok 19724 194: ok 19725 194: ok 19726 194: ok 19727 194: ok 19728 194: ok 19729 194: ok 19730 194: ok 19731 194: ok 19732 194: ok 19733 194: ok 19734 194: ok 19735 194: ok 19736 194: ok 19737 194: ok 19738 194: ok 19739 194: ok 19740 194: ok 19741 194: ok 19742 194: ok 19743 194: ok 19744 194: ok 19745 194: ok 19746 194: ok 19747 194: ok 19748 194: ok 19749 194: ok 19750 194: ok 19751 194: ok 19752 194: ok 19753 194: ok 19754 194: ok 19755 194: ok 19756 194: ok 19757 194: ok 19758 194: ok 19759 194: ok 19760 194: ok 19761 194: ok 19762 194: ok 19763 194: ok 19764 194: ok 19765 194: ok 19766 194: ok 19767 194: ok 19768 194: ok 19769 194: ok 19770 194: ok 19771 194: ok 19772 194: ok 19773 194: ok 19774 194: ok 19775 194: ok 19776 194: ok 19777 194: ok 19778 194: ok 19779 194: ok 19780 194: ok 19781 194: ok 19782 194: ok 19783 194: ok 19784 194: ok 19785 194: ok 19786 194: ok 19787 194: ok 19788 194: ok 19789 194: ok 19790 194: ok 19791 194: ok 19792 194: ok 19793 194: ok 19794 194: ok 19795 194: ok 19796 194: ok 19797 194: ok 19798 194: ok 19799 194: ok 19800 194: ok 19801 194: ok 19802 194: ok 19803 194: ok 19804 194: ok 19805 194: ok 19806 194: ok 19807 194: ok 19808 194: ok 19809 194: ok 19810 194: ok 19811 194: ok 19812 194: ok 19813 194: ok 19814 194: ok 19815 194: ok 19816 194: ok 19817 194: ok 19818 194: ok 19819 194: ok 19820 194: ok 19821 194: ok 19822 194: ok 19823 194: ok 19824 194: ok 19825 194: ok 19826 194: ok 19827 194: ok 19828 194: ok 19829 194: ok 19830 194: ok 19831 194: ok 19832 194: ok 19833 194: ok 19834 194: ok 19835 194: ok 19836 194: ok 19837 194: ok 19838 194: ok 19839 194: ok 19840 194: ok 19841 194: ok 19842 194: ok 19843 194: ok 19844 194: ok 19845 194: ok 19846 194: ok 19847 194: ok 19848 194: ok 19849 194: ok 19850 194: ok 19851 194: ok 19852 194: ok 19853 194: ok 19854 194: ok 19855 194: ok 19856 194: ok 19857 194: ok 19858 194: ok 19859 194: ok 19860 194: ok 19861 194: ok 19862 194: ok 19863 194: ok 19864 194: ok 19865 194: ok 19866 194: ok 19867 194: ok 19868 194: ok 19869 194: ok 19870 194: ok 19871 194: ok 19872 194: ok 19873 194: ok 19874 194: ok 19875 194: ok 19876 194: ok 19877 194: ok 19878 194: ok 19879 194: ok 19880 194: ok 19881 194: ok 19882 194: ok 19883 194: ok 19884 194: ok 19885 194: ok 19886 194: ok 19887 194: ok 19888 194: ok 19889 194: ok 19890 194: ok 19891 194: ok 19892 194: ok 19893 194: ok 19894 194: ok 19895 194: ok 19896 194: ok 19897 194: ok 19898 194: ok 19899 194: ok 19900 194: ok 19901 194: ok 19902 194: ok 19903 194: ok 19904 194: ok 19905 194: ok 19906 194: ok 19907 194: ok 19908 194: ok 19909 194: ok 19910 194: ok 19911 194: ok 19912 194: ok 19913 194: ok 19914 194: ok 19915 194: ok 19916 194: ok 19917 194: ok 19918 194: ok 19919 194: ok 19920 194: ok 19921 194: ok 19922 194: ok 19923 194: ok 19924 194: ok 19925 194: ok 19926 194: ok 19927 194: ok 19928 194: ok 19929 194: ok 19930 194: ok 19931 194: ok 19932 194: ok 19933 194: ok 19934 194: ok 19935 194: ok 19936 194: ok 19937 194: ok 19938 194: ok 19939 194: ok 19940 194: ok 19941 194: ok 19942 194: ok 19943 194: ok 19944 194: ok 19945 194: ok 19946 194: ok 19947 194: ok 19948 194: ok 19949 194: ok 19950 194: ok 19951 194: ok 19952 194: ok 19953 194: ok 19954 194: ok 19955 194: ok 19956 194: ok 19957 194: ok 19958 194: ok 19959 194: ok 19960 194: ok 19961 194: ok 19962 194: ok 19963 194: ok 19964 194: ok 19965 194: ok 19966 194: ok 19967 194: ok 19968 194: ok 19969 194: ok 19970 194: ok 19971 194: ok 19972 194: ok 19973 194: ok 19974 194: ok 19975 194: ok 19976 194: ok 19977 194: ok 19978 194: ok 19979 194: ok 19980 194: ok 19981 194: ok 19982 194: ok 19983 194: ok 19984 194: ok 19985 194: ok 19986 194: ok 19987 194: ok 19988 194: ok 19989 194: ok 19990 194: ok 19991 194: ok 19992 194: ok 19993 194: ok 19994 194: ok 19995 194: ok 19996 194: ok 19997 194: ok 19998 194: ok 19999 194: ok 20000 194: ok 20001 194: ok 20002 194: ok 20003 194: ok 20004 194: ok 20005 194: ok 20006 194: ok 20007 194: ok 20008 194: ok 20009 194: ok 20010 194: ok 20011 194: ok 20012 194: ok 20013 194: ok 20014 194: ok 20015 194: ok 20016 194: ok 20017 194: ok 20018 194: ok 20019 194: ok 20020 194: ok 20021 194: ok 20022 194: ok 20023 194: ok 20024 194: ok 20025 194: ok 20026 194: ok 20027 194: ok 20028 194: ok 20029 194: ok 20030 194: ok 20031 194: ok 20032 194: ok 20033 194: ok 20034 194: ok 20035 194: ok 20036 194: ok 20037 194: ok 20038 194: ok 20039 194: ok 20040 194: ok 20041 194: ok 20042 194: ok 20043 194: ok 20044 194: ok 20045 194: ok 20046 194: ok 20047 194: ok 20048 194: ok 20049 194: ok 20050 194: ok 20051 194: ok 20052 194: ok 20053 194: ok 20054 194: ok 20055 194: ok 20056 194: ok 20057 194: ok 20058 194: ok 20059 194: ok 20060 194: ok 20061 194: ok 20062 194: ok 20063 194: ok 20064 194: ok 20065 194: ok 20066 194: ok 20067 194: ok 20068 194: ok 20069 194: ok 20070 194: ok 20071 194: ok 20072 194: ok 20073 194: ok 20074 194: ok 20075 194: ok 20076 194: ok 20077 194: ok 20078 194: ok 20079 194: ok 20080 194: ok 20081 194: ok 20082 194: ok 20083 194: ok 20084 194: ok 20085 194: ok 20086 194: ok 20087 194: ok 20088 194: ok 20089 194: ok 20090 194: ok 20091 194: ok 20092 194: ok 20093 194: ok 20094 194: ok 20095 194: ok 20096 194: ok 20097 194: ok 20098 194: ok 20099 194: ok 20100 194: ok 20101 194: ok 20102 194: ok 20103 194: ok 20104 194: ok 20105 194: ok 20106 194: ok 20107 194: ok 20108 194: ok 20109 194: ok 20110 194: ok 20111 194: ok 20112 194: ok 20113 194: ok 20114 194: ok 20115 194: ok 20116 194: ok 20117 194: ok 20118 194: ok 20119 194: ok 20120 194: ok 20121 194: ok 20122 194: ok 20123 194: ok 20124 194: ok 20125 194: ok 20126 194: ok 20127 194: ok 20128 194: ok 20129 194: ok 20130 194: ok 20131 194: ok 20132 194: ok 20133 194: ok 20134 194: ok 20135 194: ok 20136 194: ok 20137 194: ok 20138 194: ok 20139 194: ok 20140 194: ok 20141 194: ok 20142 194: ok 20143 194: ok 20144 194: ok 20145 194: ok 20146 194: ok 20147 194: ok 20148 194: ok 20149 194: ok 20150 194: ok 20151 194: ok 20152 194: ok 20153 194: ok 20154 194: ok 20155 194: ok 20156 194: ok 20157 194: ok 20158 194: ok 20159 194: ok 20160 194: ok 20161 194: ok 20162 194: ok 20163 194: ok 20164 194: ok 20165 194: ok 20166 194: ok 20167 194: ok 20168 194: ok 20169 194: ok 20170 194: ok 20171 194: ok 20172 194: ok 20173 194: ok 20174 194: ok 20175 194: ok 20176 194: ok 20177 194: ok 20178 194: ok 20179 194: ok 20180 194: ok 20181 194: ok 20182 194: ok 20183 194: ok 20184 194: ok 20185 194: ok 20186 194: ok 20187 194: ok 20188 194: ok 20189 194: ok 20190 194: ok 20191 194: ok 20192 194: ok 20193 194: ok 20194 194: ok 20195 194: ok 20196 194: ok 20197 194: ok 20198 194: ok 20199 194: ok 20200 194: ok 20201 194: ok 20202 194: ok 20203 194: ok 20204 194: ok 20205 194: ok 20206 194: ok 20207 194: ok 20208 194: ok 20209 194: ok 20210 194: ok 20211 194: ok 20212 194: ok 20213 194: ok 20214 194: ok 20215 194: ok 20216 194: ok 20217 194: ok 20218 194: ok 20219 194: ok 20220 194: ok 20221 194: ok 20222 194: ok 20223 194: ok 20224 194: ok 20225 194: ok 20226 194: ok 20227 194: ok 20228 194: ok 20229 194: ok 20230 194: ok 20231 194: ok 20232 194: ok 20233 194: ok 20234 194: ok 20235 194: ok 20236 194: ok 20237 194: ok 20238 194: ok 20239 194: ok 20240 194: ok 20241 194: ok 20242 194: ok 20243 194: ok 20244 194: ok 20245 194: ok 20246 194: ok 20247 194: ok 20248 194: ok 20249 194: ok 20250 194: ok 20251 194: ok 20252 194: ok 20253 194: ok 20254 194: ok 20255 194: ok 20256 194: ok 20257 194: ok 20258 194: ok 20259 194: ok 20260 194: ok 20261 194: ok 20262 194: ok 20263 194: ok 20264 194: ok 20265 194: ok 20266 194: ok 20267 194: ok 20268 194: ok 20269 194: ok 20270 194: ok 20271 194: ok 20272 194: ok 20273 194: ok 20274 194: ok 20275 194: ok 20276 194: ok 20277 194: ok 20278 194: ok 20279 194: ok 20280 194: ok 20281 194: ok 20282 194: ok 20283 194: ok 20284 194: ok 20285 194: ok 20286 194: ok 20287 194: ok 20288 194: ok 20289 194: ok 20290 194: ok 20291 194: ok 20292 194: ok 20293 194: ok 20294 194: ok 20295 194: ok 20296 194: ok 20297 194: ok 20298 194: ok 20299 194: ok 20300 194: ok 20301 194: ok 20302 194: ok 20303 194: ok 20304 194: ok 20305 194: ok 20306 194: ok 20307 194: ok 20308 194: ok 20309 194: ok 20310 194: ok 20311 194: ok 20312 194: ok 20313 194: ok 20314 194: ok 20315 194: ok 20316 194: ok 20317 194: ok 20318 194: ok 20319 194: ok 20320 194: ok 20321 194: ok 20322 194: ok 20323 194: ok 20324 194: ok 20325 194: ok 20326 194: ok 20327 194: ok 20328 194: ok 20329 194: ok 20330 194: ok 20331 194: ok 20332 194: ok 20333 194: ok 20334 194: ok 20335 194: ok 20336 194: ok 20337 194: ok 20338 194: ok 20339 194: ok 20340 194: ok 20341 194: ok 20342 194: ok 20343 194: ok 20344 194: ok 20345 194: ok 20346 194: ok 20347 194: ok 20348 194: ok 20349 194: ok 20350 194: ok 20351 194: ok 20352 194: ok 20353 194: ok 20354 194: ok 20355 194: ok 20356 194: ok 20357 194: ok 20358 194: ok 20359 194: ok 20360 194: ok 20361 194: ok 20362 194: ok 20363 194: ok 20364 194: ok 20365 194: ok 20366 194: ok 20367 194: ok 20368 194: ok 20369 194: ok 20370 194: ok 20371 194: ok 20372 194: ok 20373 194: ok 20374 194: ok 20375 194: ok 20376 194: ok 20377 194: ok 20378 194: ok 20379 194: ok 20380 194: ok 20381 194: ok 20382 194: ok 20383 194: ok 20384 194: ok 20385 194: ok 20386 194: ok 20387 194: ok 20388 194: ok 20389 194: ok 20390 194: ok 20391 194: ok 20392 194: ok 20393 194: ok 20394 194: ok 20395 194: ok 20396 194: ok 20397 194: ok 20398 194: ok 20399 194: ok 20400 194: ok 20401 194: ok 20402 194: ok 20403 194: ok 20404 194: ok 20405 194: ok 20406 194: ok 20407 194: ok 20408 194: ok 20409 194: ok 20410 194: ok 20411 194: ok 20412 194: ok 20413 194: ok 20414 194: ok 20415 194: ok 20416 194: ok 20417 194: ok 20418 194: ok 20419 194: ok 20420 194: ok 20421 194: ok 20422 194: ok 20423 194: ok 20424 194: ok 20425 194: ok 20426 194: ok 20427 194: ok 20428 194: ok 20429 194: ok 20430 194: ok 20431 194: ok 20432 194: ok 20433 194: ok 20434 194: ok 20435 194: ok 20436 194: ok 20437 194: ok 20438 194: ok 20439 194: ok 20440 194: ok 20441 194: ok 20442 194: ok 20443 194: ok 20444 194: ok 20445 194: ok 20446 194: ok 20447 194: ok 20448 194: ok 20449 194: ok 20450 194: ok 20451 194: ok 20452 194: ok 20453 194: ok 20454 194: ok 20455 194: ok 20456 194: ok 20457 194: ok 20458 194: ok 20459 194: ok 20460 194: ok 20461 194: ok 20462 194: ok 20463 194: ok 20464 194: ok 20465 194: ok 20466 194: ok 20467 194: ok 20468 194: ok 20469 194: ok 20470 194: ok 20471 194: ok 20472 194: ok 20473 194: ok 20474 194: ok 20475 194: ok 20476 194: ok 20477 194: ok 20478 194: ok 20479 194: ok 20480 194: ok 20481 194: ok 20482 194: ok 20483 194: ok 20484 194: ok 20485 194: ok 20486 194: ok 20487 194: ok 20488 194: ok 20489 194: ok 20490 194: ok 20491 194: ok 20492 194: ok 20493 194: ok 20494 194: ok 20495 194: ok 20496 194: ok 20497 194: ok 20498 194: ok 20499 194: ok 20500 194: ok 20501 194: ok 20502 194: ok 20503 194: ok 20504 194: ok 20505 194: ok 20506 194: ok 20507 194: ok 20508 194: ok 20509 194: ok 20510 194: ok 20511 194: ok 20512 194: ok 20513 194: ok 20514 194: ok 20515 194: ok 20516 194: ok 20517 194: ok 20518 194: ok 20519 194: ok 20520 194: ok 20521 194: ok 20522 194: ok 20523 194: ok 20524 194: ok 20525 194: ok 20526 194: ok 20527 194: ok 20528 194: ok 20529 194: ok 20530 194: ok 20531 194: ok 20532 194: ok 20533 194: ok 20534 194: ok 20535 194: ok 20536 194: ok 20537 194: ok 20538 194: ok 20539 194: ok 20540 194: ok 20541 194: ok 20542 194: ok 20543 194: ok 20544 194: ok 20545 194: ok 20546 194: ok 20547 194: ok 20548 194: ok 20549 194: ok 20550 194: ok 20551 194: ok 20552 194: ok 20553 194: ok 20554 194: ok 20555 194: ok 20556 194: ok 20557 194: ok 20558 194: ok 20559 194: ok 20560 194: ok 20561 194: ok 20562 194: ok 20563 194: ok 20564 194: ok 20565 194: ok 20566 194: ok 20567 194: ok 20568 194: ok 20569 194: ok 20570 194: ok 20571 194: ok 20572 194: ok 20573 194: ok 20574 194: ok 20575 194: ok 20576 194: ok 20577 194: ok 20578 194: ok 20579 194: ok 20580 194: ok 20581 194: ok 20582 194: ok 20583 194: ok 20584 194: ok 20585 194: ok 20586 194: ok 20587 194: ok 20588 194: ok 20589 194: ok 20590 194: ok 20591 194: ok 20592 194: ok 20593 194: ok 20594 194: ok 20595 194: ok 20596 194: ok 20597 194: ok 20598 194: ok 20599 194: ok 20600 194: ok 20601 194: ok 20602 194: ok 20603 194: ok 20604 194: ok 20605 194: ok 20606 194: ok 20607 194: ok 20608 194: ok 20609 194: ok 20610 194: ok 20611 194: ok 20612 194: ok 20613 194: ok 20614 194: ok 20615 194: ok 20616 194: ok 20617 194: ok 20618 194: ok 20619 194: ok 20620 194: ok 20621 194: ok 20622 194: ok 20623 194: ok 20624 194: ok 20625 194: ok 20626 194: ok 20627 194: ok 20628 194: ok 20629 194: ok 20630 194: ok 20631 194: ok 20632 194: ok 20633 194: ok 20634 194: ok 20635 194: ok 20636 194: ok 20637 194: ok 20638 194: ok 20639 194: ok 20640 194: ok 20641 194: ok 20642 194: ok 20643 194: ok 20644 194: ok 20645 194: ok 20646 194: ok 20647 194: ok 20648 194: ok 20649 194: ok 20650 194: ok 20651 194: ok 20652 194: ok 20653 194: ok 20654 194: ok 20655 194: ok 20656 194: ok 20657 194: ok 20658 194: ok 20659 194: ok 20660 194: ok 20661 194: ok 20662 194: ok 20663 194: ok 20664 194: ok 20665 194: ok 20666 194: ok 20667 194: ok 20668 194: ok 20669 194: ok 20670 194: ok 20671 194: ok 20672 194: ok 20673 194: ok 20674 194: ok 20675 194: ok 20676 194: ok 20677 194: ok 20678 194: ok 20679 194: ok 20680 194: ok 20681 194: ok 20682 194: ok 20683 194: ok 20684 194: ok 20685 194: ok 20686 194: ok 20687 194: ok 20688 194: ok 20689 194: ok 20690 194: ok 20691 194: ok 20692 194: ok 20693 194: ok 20694 194: ok 20695 194: ok 20696 194: ok 20697 194: ok 20698 194: ok 20699 194: ok 20700 194: ok 20701 194: ok 20702 194: ok 20703 194: ok 20704 194: ok 20705 194: ok 20706 194: ok 20707 194: ok 20708 194: ok 20709 194: ok 20710 194: ok 20711 194: ok 20712 194: ok 20713 194: ok 20714 194: ok 20715 194: ok 20716 194: ok 20717 194: ok 20718 194: ok 20719 194: ok 20720 194: ok 20721 194: ok 20722 194: ok 20723 194: ok 20724 194: ok 20725 194: ok 20726 194: ok 20727 194: ok 20728 194: ok 20729 194: ok 20730 194: ok 20731 194: ok 20732 194: ok 20733 194: ok 20734 194: ok 20735 194: ok 20736 194: ok 20737 194: ok 20738 194: ok 20739 194: ok 20740 194: ok 20741 194: ok 20742 194: ok 20743 194: ok 20744 194: ok 20745 194: ok 20746 194: ok 20747 194: ok 20748 194: ok 20749 194: ok 20750 194: ok 20751 194: ok 20752 194: ok 20753 194: ok 20754 194: ok 20755 194: ok 20756 194: ok 20757 194: ok 20758 194: ok 20759 194: ok 20760 194: ok 20761 194: ok 20762 194: ok 20763 194: ok 20764 194: ok 20765 194: ok 20766 194: ok 20767 194: ok 20768 194: ok 20769 194: ok 20770 194: ok 20771 194: ok 20772 194: ok 20773 194: ok 20774 194: ok 20775 194: ok 20776 194: ok 20777 194: ok 20778 194: ok 20779 194: ok 20780 194: ok 20781 194: ok 20782 194: ok 20783 194: ok 20784 194: ok 20785 194: ok 20786 194: ok 20787 194: ok 20788 194: ok 20789 194: ok 20790 194: ok 20791 194: ok 20792 194: ok 20793 194: ok 20794 194: ok 20795 194: ok 20796 194: ok 20797 194: ok 20798 194: ok 20799 194: ok 20800 194: ok 20801 194: ok 20802 194: ok 20803 194: ok 20804 194: ok 20805 194: ok 20806 194: ok 20807 194: ok 20808 194: ok 20809 194: ok 20810 194: ok 20811 194: ok 20812 194: ok 20813 194: ok 20814 194: ok 20815 194: ok 20816 194: ok 20817 194: ok 20818 194: ok 20819 194: ok 20820 194: ok 20821 194: ok 20822 194: ok 20823 194: ok 20824 194: ok 20825 194: ok 20826 194: ok 20827 194: ok 20828 194: ok 20829 194: ok 20830 194: ok 20831 194: ok 20832 194: ok 20833 194: ok 20834 194: ok 20835 194: ok 20836 194: ok 20837 194: ok 20838 194: ok 20839 194: ok 20840 194: ok 20841 194: ok 20842 194: ok 20843 194: ok 20844 194: ok 20845 194: ok 20846 194: ok 20847 194: ok 20848 194: ok 20849 194: ok 20850 194: ok 20851 194: ok 20852 194: ok 20853 194: ok 20854 194: ok 20855 194: ok 20856 194: ok 20857 194: ok 20858 194: ok 20859 194: ok 20860 194: ok 20861 194: ok 20862 194: ok 20863 194: ok 20864 194: ok 20865 194: ok 20866 194: ok 20867 194: ok 20868 194: ok 20869 194: ok 20870 194: ok 20871 194: ok 20872 194: ok 20873 194: ok 20874 194: ok 20875 194: ok 20876 194: ok 20877 194: ok 20878 194: ok 20879 194: ok 20880 194: ok 20881 194: ok 20882 194: ok 20883 194: ok 20884 194: ok 20885 194: ok 20886 194: ok 20887 194: ok 20888 194: ok 20889 194: ok 20890 194: ok 20891 194: ok 20892 194: ok 20893 194: ok 20894 194: ok 20895 194: ok 20896 194: ok 20897 194: ok 20898 194: ok 20899 194: ok 20900 194: ok 20901 194: ok 20902 194: ok 20903 194: ok 20904 194: ok 20905 194: ok 20906 194: ok 20907 194: ok 20908 194: ok 20909 194: ok 20910 194: ok 20911 194: ok 20912 194: ok 20913 194: ok 20914 194: ok 20915 194: ok 20916 194: ok 20917 194: ok 20918 194: ok 20919 194: ok 20920 194: ok 20921 194: ok 20922 194: ok 20923 194: ok 20924 194: ok 20925 194: ok 20926 194: ok 20927 194: ok 20928 194: ok 20929 194: ok 20930 194: ok 20931 194: ok 20932 194: ok 20933 194: ok 20934 194: ok 20935 194: ok 20936 194: ok 20937 194: ok 20938 194: ok 20939 194: ok 20940 194: ok 20941 194: ok 20942 194: ok 20943 194: ok 20944 194: ok 20945 194: ok 20946 194: ok 20947 194: ok 20948 194: ok 20949 194: ok 20950 194: ok 20951 194: ok 20952 194: ok 20953 194: ok 20954 194: ok 20955 194: ok 20956 194: ok 20957 194: ok 20958 194: ok 20959 194: ok 20960 194: ok 20961 194: ok 20962 194: ok 20963 194: ok 20964 194: ok 20965 194: ok 20966 194: ok 20967 194: ok 20968 194: ok 20969 194: ok 20970 194: ok 20971 194: ok 20972 194: ok 20973 194: ok 20974 194: ok 20975 194: ok 20976 194: ok 20977 194: ok 20978 194: ok 20979 194: ok 20980 194: ok 20981 194: ok 20982 194: ok 20983 194: ok 20984 194: ok 20985 194: ok 20986 194: ok 20987 194: ok 20988 194: ok 20989 194: ok 20990 194: ok 20991 194: ok 20992 194: ok 20993 194: ok 20994 194: ok 20995 194: ok 20996 194: ok 20997 194: ok 20998 194: ok 20999 194: ok 21000 194: ok 21001 194: ok 21002 194: ok 21003 194: ok 21004 194: ok 21005 194: ok 21006 194: ok 21007 194: ok 21008 194: ok 21009 194: ok 21010 194: ok 21011 194: ok 21012 194: ok 21013 194: ok 21014 194: ok 21015 194: ok 21016 194: ok 21017 194: ok 21018 194: ok 21019 194: ok 21020 194: ok 21021 194: ok 21022 194: ok 21023 194: ok 21024 194: ok 21025 194: ok 21026 194: ok 21027 194: ok 21028 194: ok 21029 194: ok 21030 194: ok 21031 194: ok 21032 194: ok 21033 194: ok 21034 194: ok 21035 194: ok 21036 194: ok 21037 194: ok 21038 194: ok 21039 194: ok 21040 194: ok 21041 194: ok 21042 194: ok 21043 194: ok 21044 194: ok 21045 194: ok 21046 194: ok 21047 194: ok 21048 194: ok 21049 194: ok 21050 194: ok 21051 194: ok 21052 194: ok 21053 194: ok 21054 194: ok 21055 194: ok 21056 194: ok 21057 194: ok 21058 194: ok 21059 194: ok 21060 194: ok 21061 194: ok 21062 194: ok 21063 194: ok 21064 194: ok 21065 194: ok 21066 194: ok 21067 194: ok 21068 194: ok 21069 194: ok 21070 194: ok 21071 194: ok 21072 194: ok 21073 194: ok 21074 194: ok 21075 194: ok 21076 194: ok 21077 194: ok 21078 194: ok 21079 194: ok 21080 194: ok 21081 194: ok 21082 194: ok 21083 194: ok 21084 194: ok 21085 194: ok 21086 194: ok 21087 194: ok 21088 194: ok 21089 194: ok 21090 194: ok 21091 194: ok 21092 194: ok 21093 194: ok 21094 194: ok 21095 194: ok 21096 194: ok 21097 194: ok 21098 194: ok 21099 194: ok 21100 194: ok 21101 194: ok 21102 194: ok 21103 194: ok 21104 194: ok 21105 194: ok 21106 194: ok 21107 194: ok 21108 194: ok 21109 194: ok 21110 194: ok 21111 194: ok 21112 194: ok 21113 194: ok 21114 194: ok 21115 194: ok 21116 194: ok 21117 194: ok 21118 194: ok 21119 194: ok 21120 194: ok 21121 194: ok 21122 194: ok 21123 194: ok 21124 194: ok 21125 194: ok 21126 194: ok 21127 194: ok 21128 194: ok 21129 194: ok 21130 194: ok 21131 194: ok 21132 194: ok 21133 194: ok 21134 194: ok 21135 194: ok 21136 194: ok 21137 194: ok 21138 194: ok 21139 194: ok 21140 194: ok 21141 194: ok 21142 194: ok 21143 194: ok 21144 194: ok 21145 194: ok 21146 194: ok 21147 194: ok 21148 194: ok 21149 194: ok 21150 194: ok 21151 194: ok 21152 194: ok 21153 194: ok 21154 194: ok 21155 194: ok 21156 194: ok 21157 194: ok 21158 194: ok 21159 194: ok 21160 194: ok 21161 194: ok 21162 194: ok 21163 194: ok 21164 194: ok 21165 194: ok 21166 194: ok 21167 194: ok 21168 194: ok 21169 194: ok 21170 194: ok 21171 194: ok 21172 194: ok 21173 194: ok 21174 194: ok 21175 194: ok 21176 194: ok 21177 194: ok 21178 194: ok 21179 194: ok 21180 194: ok 21181 194: ok 21182 194: ok 21183 194: ok 21184 194: ok 21185 194: ok 21186 194: ok 21187 194: ok 21188 194: ok 21189 194: ok 21190 194: ok 21191 194: ok 21192 194: ok 21193 194: ok 21194 194: ok 21195 194: ok 21196 194: ok 21197 194: ok 21198 194: ok 21199 194: ok 21200 194: ok 21201 194: ok 21202 194: ok 21203 194: ok 21204 194: ok 21205 194: ok 21206 194: ok 21207 194: ok 21208 194: ok 21209 194: ok 21210 194: ok 21211 194: ok 21212 194: ok 21213 194: ok 21214 194: ok 21215 194: ok 21216 194: ok 21217 194: ok 21218 194: ok 21219 194: ok 21220 194: ok 21221 194: ok 21222 194: ok 21223 194: ok 21224 194: ok 21225 194: ok 21226 194: ok 21227 194: ok 21228 194: ok 21229 194: ok 21230 194: ok 21231 194: ok 21232 194: ok 21233 194: ok 21234 194: ok 21235 194: ok 21236 194: ok 21237 194: ok 21238 194: ok 21239 194: ok 21240 194: ok 21241 194: ok 21242 194: ok 21243 194: ok 21244 194: ok 21245 194: ok 21246 194: ok 21247 194: ok 21248 194: ok 21249 194: ok 21250 194: ok 21251 194: ok 21252 194: ok 21253 194: ok 21254 194: ok 21255 194: ok 21256 194: ok 21257 194: ok 21258 194: ok 21259 194: ok 21260 194: ok 21261 194: ok 21262 194: ok 21263 194: ok 21264 194: ok 21265 194: ok 21266 194: ok 21267 194: ok 21268 194: ok 21269 194: ok 21270 194: ok 21271 194: ok 21272 194: ok 21273 194: ok 21274 194: ok 21275 194: ok 21276 194: ok 21277 194: ok 21278 194: ok 21279 194: ok 21280 194: ok 21281 194: ok 21282 194: ok 21283 194: ok 21284 194: ok 21285 194: ok 21286 194: ok 21287 194: ok 21288 194: ok 21289 194: ok 21290 194: ok 21291 194: ok 21292 194: ok 21293 194: ok 21294 194: ok 21295 194: ok 21296 194: ok 21297 194: ok 21298 194: ok 21299 194: ok 21300 194: ok 21301 194: ok 21302 194: ok 21303 194: ok 21304 194: ok 21305 194: ok 21306 194: ok 21307 194: ok 21308 194: ok 21309 194: ok 21310 194: ok 21311 194: ok 21312 194: ok 21313 194: ok 21314 194: ok 21315 194: ok 21316 194: ok 21317 194: ok 21318 194: ok 21319 194: ok 21320 194: ok 21321 194: ok 21322 194: ok 21323 194: ok 21324 194: ok 21325 194: ok 21326 194: ok 21327 194: ok 21328 194: ok 21329 194: ok 21330 194: ok 21331 194: ok 21332 194: ok 21333 194: ok 21334 194: ok 21335 194: ok 21336 194: ok 21337 194: ok 21338 194: ok 21339 194: ok 21340 194: ok 21341 194: ok 21342 194: ok 21343 194: ok 21344 194: ok 21345 194: ok 21346 194: ok 21347 194: ok 21348 194: ok 21349 194: ok 21350 194: ok 21351 194: ok 21352 194: ok 21353 194: ok 21354 194: ok 21355 194: ok 21356 194: ok 21357 194: ok 21358 194: ok 21359 194: ok 21360 194: ok 21361 194: ok 21362 194: ok 21363 194: ok 21364 194: ok 21365 194: ok 21366 194: ok 21367 194: ok 21368 194: ok 21369 194: ok 21370 194: ok 21371 194: ok 21372 194: ok 21373 194: ok 21374 194: ok 21375 194: ok 21376 194: ok 21377 194: ok 21378 194: ok 21379 194: ok 21380 194: ok 21381 194: ok 21382 194: ok 21383 194: ok 21384 194: ok 21385 194: ok 21386 194: ok 21387 194: ok 21388 194: ok 21389 194: ok 21390 194: ok 21391 194: ok 21392 194: ok 21393 194: ok 21394 194: ok 21395 194: ok 21396 194: ok 21397 194: ok 21398 194: ok 21399 194: ok 21400 194: ok 21401 194: ok 21402 194: ok 21403 194: ok 21404 194: ok 21405 194: ok 21406 194: ok 21407 194: ok 21408 194: ok 21409 194: ok 21410 194: ok 21411 194: ok 21412 194: ok 21413 194: ok 21414 194: ok 21415 194: ok 21416 194: ok 21417 194: ok 21418 194: ok 21419 194: ok 21420 194: ok 21421 194: ok 21422 194: ok 21423 194: ok 21424 194: ok 21425 194: ok 21426 194: ok 21427 194: ok 21428 194: ok 21429 194: ok 21430 194: ok 21431 194: ok 21432 194: ok 21433 194: ok 21434 194: ok 21435 194: ok 21436 194: ok 21437 194: ok 21438 194: ok 21439 194: ok 21440 194: ok 21441 194: ok 21442 194: ok 21443 194: ok 21444 194: ok 21445 194: ok 21446 194: ok 21447 194: ok 21448 194: ok 21449 194: ok 21450 194: ok 21451 194: ok 21452 194: ok 21453 194: ok 21454 194: ok 21455 194: ok 21456 194: ok 21457 194: ok 21458 194: ok 21459 194: ok 21460 194: ok 21461 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ok 21533 194: ok 21534 194: ok 21535 194: ok 21536 194: ok 21537 194: ok 21538 194: ok 21539 194: ok 21540 194: ok 21541 194: ok 21542 194: ok 21543 194: ok 21544 194: ok 21545 194: ok 21546 194: ok 21547 194: ok 21548 194: ok 21549 194: ok 21550 194: ok 21551 194: ok 21552 194: ok 21553 194: ok 21554 194: ok 21555 194: ok 21556 194: ok 21557 194: ok 21558 194: ok 21559 194: ok 21560 194: ok 21561 194: ok 21562 194: ok 21563 194: ok 21564 194: ok 21565 194: ok 21566 194: ok 21567 194: ok 21568 194: ok 21569 194: ok 21570 194: ok 21571 194: ok 21572 194: ok 21573 194: ok 21574 194: ok 21575 194: ok 21576 194: ok 21577 194: ok 21578 194: ok 21579 194: ok 21580 194: ok 21581 194: ok 21582 194: ok 21583 194: ok 21584 194: ok 21585 194: ok 21586 194: ok 21587 194: ok 21588 194: ok 21589 194: ok 21590 194: ok 21591 194: ok 21592 194: ok 21593 194: ok 21594 194: ok 21595 194: ok 21596 194: ok 21597 194: ok 21598 194: ok 21599 194: ok 21600 194: ok 21601 194: ok 21602 194: ok 21603 194: ok 21604 194: ok 21605 194: ok 21606 194: ok 21607 194: ok 21608 194: ok 21609 194: ok 21610 194: ok 21611 194: ok 21612 194: ok 21613 194: ok 21614 194: ok 21615 194: ok 21616 194: ok 21617 194: ok 21618 194: ok 21619 194: ok 21620 194: ok 21621 194: ok 21622 194: ok 21623 194: ok 21624 194: ok 21625 194: ok 21626 194: ok 21627 194: ok 21628 194: ok 21629 194: ok 21630 194: ok 21631 194: ok 21632 194: ok 21633 194: ok 21634 194: ok 21635 194: ok 21636 194: ok 21637 194: ok 21638 194: ok 21639 194: ok 21640 194: ok 21641 194: ok 21642 194: ok 21643 194: ok 21644 194: ok 21645 194: ok 21646 194: ok 21647 194: ok 21648 194: ok 21649 194: ok 21650 194: ok 21651 194: ok 21652 194: ok 21653 194: ok 21654 194: ok 21655 194: ok 21656 194: ok 21657 194: ok 21658 194: ok 21659 194: ok 21660 194: ok 21661 194: ok 21662 194: ok 21663 194: ok 21664 194: ok 21665 194: ok 21666 194: ok 21667 194: ok 21668 194: ok 21669 194: ok 21670 194: ok 21671 194: ok 21672 194: ok 21673 194: ok 21674 194: ok 21675 194: ok 21676 194: ok 21677 194: ok 21678 194: ok 21679 194: ok 21680 194: ok 21681 194: ok 21682 194: ok 21683 194: ok 21684 194: ok 21685 194: ok 21686 194: ok 21687 194: ok 21688 194: ok 21689 194: ok 21690 194: ok 21691 194: ok 21692 194: ok 21693 194: ok 21694 194: ok 21695 194: ok 21696 194: ok 21697 194: ok 21698 194: ok 21699 194: ok 21700 194: ok 21701 194: ok 21702 194: ok 21703 194: ok 21704 194: ok 21705 194: ok 21706 194: ok 21707 194: ok 21708 194: ok 21709 194: ok 21710 194: ok 21711 194: ok 21712 194: ok 21713 194: ok 21714 194: ok 21715 194: ok 21716 194: ok 21717 194: ok 21718 194: ok 21719 194: ok 21720 194: ok 21721 194: ok 21722 194: ok 21723 194: ok 21724 194: ok 21725 194: ok 21726 194: ok 21727 194: ok 21728 194: ok 21729 194: ok 21730 194: ok 21731 194: ok 21732 194: ok 21733 194: ok 21734 194: ok 21735 194: ok 21736 194: ok 21737 194: ok 21738 194: ok 21739 194: ok 21740 194: ok 21741 194: ok 21742 194: ok 21743 194: ok 21744 194: ok 21745 194: ok 21746 194: ok 21747 194: ok 21748 194: ok 21749 194: ok 21750 194: ok 21751 194: ok 21752 194: ok 21753 194: ok 21754 194: ok 21755 194: ok 21756 194: ok 21757 194: ok 21758 194: ok 21759 194: ok 21760 194: ok 21761 194: ok 21762 194: ok 21763 194: ok 21764 194: ok 21765 194: ok 21766 194: ok 21767 194: ok 21768 194: ok 21769 194: ok 21770 194: ok 21771 194: ok 21772 194: ok 21773 194: ok 21774 194: ok 21775 194: ok 21776 194: ok 21777 194: ok 21778 194: ok 21779 194: ok 21780 194: ok 21781 194: ok 21782 194: ok 21783 194: ok 21784 194: ok 21785 194: ok 21786 194: ok 21787 194: ok 21788 194: ok 21789 194: ok 21790 194: ok 21791 194: ok 21792 194: ok 21793 194: ok 21794 194: ok 21795 194: ok 21796 194: ok 21797 194: ok 21798 194: ok 21799 194: ok 21800 194: ok 21801 194: ok 21802 194: ok 21803 194: ok 21804 194: ok 21805 194: ok 21806 194: ok 21807 194: ok 21808 194: ok 21809 194: ok 21810 194: ok 21811 194: ok 21812 194: ok 21813 194: ok 21814 194: ok 21815 194: ok 21816 194: ok 21817 194: ok 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ok 21961 194: ok 21962 194: ok 21963 194: ok 21964 194: ok 21965 194: ok 21966 194: ok 21967 194: ok 21968 194: ok 21969 194: ok 21970 194: ok 21971 194: ok 21972 194: ok 21973 194: ok 21974 194: ok 21975 194: ok 21976 194: ok 21977 194: ok 21978 194: ok 21979 194: ok 21980 194: ok 21981 194: ok 21982 194: ok 21983 194: ok 21984 194: ok 21985 194: ok 21986 194: ok 21987 194: ok 21988 194: ok 21989 194: ok 21990 194: ok 21991 194: ok 21992 194: ok 21993 194: ok 21994 194: ok 21995 194: ok 21996 194: ok 21997 194: ok 21998 194: ok 21999 194: ok 22000 194: ok 22001 194: ok 22002 194: ok 22003 194: ok 22004 194: ok 22005 194: ok 22006 194: ok 22007 194: ok 22008 194: ok 22009 194: ok 22010 194: ok 22011 194: ok 22012 194: ok 22013 194: ok 22014 194: ok 22015 194: ok 22016 194: ok 22017 194: ok 22018 194: ok 22019 194: ok 22020 194: ok 22021 194: ok 22022 194: ok 22023 194: ok 22024 194: ok 22025 194: ok 22026 194: ok 22027 194: ok 22028 194: ok 22029 194: ok 22030 194: ok 22031 194: ok 22032 194: ok 22033 194: ok 22034 194: ok 22035 194: ok 22036 194: ok 22037 194: ok 22038 194: ok 22039 194: ok 22040 194: ok 22041 194: ok 22042 194: ok 22043 194: ok 22044 194: ok 22045 194: ok 22046 194: ok 22047 194: ok 22048 194: ok 22049 194: ok 22050 194: ok 22051 194: ok 22052 194: ok 22053 194: ok 22054 194: ok 22055 194: ok 22056 194: ok 22057 194: ok 22058 194: ok 22059 194: ok 22060 194: ok 22061 194: ok 22062 194: ok 22063 194: ok 22064 194: ok 22065 194: ok 22066 194: ok 22067 194: ok 22068 194: ok 22069 194: ok 22070 194: ok 22071 194: ok 22072 194: ok 22073 194: ok 22074 194: ok 22075 194: ok 22076 194: ok 22077 194: ok 22078 194: ok 22079 194: ok 22080 194: ok 22081 194: ok 22082 194: ok 22083 194: ok 22084 194: ok 22085 194: ok 22086 194: ok 22087 194: ok 22088 194: ok 22089 194: ok 22090 194: ok 22091 194: ok 22092 194: ok 22093 194: ok 22094 194: ok 22095 194: ok 22096 194: ok 22097 194: ok 22098 194: ok 22099 194: ok 22100 194: ok 22101 194: ok 22102 194: ok 22103 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ok 22175 194: ok 22176 194: ok 22177 194: ok 22178 194: ok 22179 194: ok 22180 194: ok 22181 194: ok 22182 194: ok 22183 194: ok 22184 194: ok 22185 194: ok 22186 194: ok 22187 194: ok 22188 194: ok 22189 194: ok 22190 194: ok 22191 194: ok 22192 194: ok 22193 194: ok 22194 194: ok 22195 194: ok 22196 194: ok 22197 194: ok 22198 194: ok 22199 194: ok 22200 194: ok 22201 194: ok 22202 194: ok 22203 194: ok 22204 194: ok 22205 194: ok 22206 194: ok 22207 194: ok 22208 194: ok 22209 194: ok 22210 194: ok 22211 194: ok 22212 194: ok 22213 194: ok 22214 194: ok 22215 194: ok 22216 194: ok 22217 194: ok 22218 194: ok 22219 194: ok 22220 194: ok 22221 194: ok 22222 194: ok 22223 194: ok 22224 194: ok 22225 194: ok 22226 194: ok 22227 194: ok 22228 194: ok 22229 194: ok 22230 194: ok 22231 194: ok 22232 194: ok 22233 194: ok 22234 194: ok 22235 194: ok 22236 194: ok 22237 194: ok 22238 194: ok 22239 194: ok 22240 194: ok 22241 194: ok 22242 194: ok 22243 194: ok 22244 194: ok 22245 194: ok 22246 194: ok 22247 194: ok 22248 194: ok 22249 194: ok 22250 194: ok 22251 194: ok 22252 194: ok 22253 194: ok 22254 194: ok 22255 194: ok 22256 194: ok 22257 194: ok 22258 194: ok 22259 194: ok 22260 194: ok 22261 194: ok 22262 194: ok 22263 194: ok 22264 194: ok 22265 194: ok 22266 194: ok 22267 194: ok 22268 194: ok 22269 194: ok 22270 194: ok 22271 194: ok 22272 194: ok 22273 194: ok 22274 194: ok 22275 194: ok 22276 194: ok 22277 194: ok 22278 194: ok 22279 194: ok 22280 194: ok 22281 194: ok 22282 194: ok 22283 194: ok 22284 194: ok 22285 194: ok 22286 194: ok 22287 194: ok 22288 194: ok 22289 194: ok 22290 194: ok 22291 194: ok 22292 194: ok 22293 194: ok 22294 194: ok 22295 194: ok 22296 194: ok 22297 194: ok 22298 194: ok 22299 194: ok 22300 194: ok 22301 194: ok 22302 194: ok 22303 194: ok 22304 194: ok 22305 194: ok 22306 194: ok 22307 194: ok 22308 194: ok 22309 194: ok 22310 194: ok 22311 194: ok 22312 194: ok 22313 194: ok 22314 194: ok 22315 194: ok 22316 194: ok 22317 194: ok 22318 194: ok 22319 194: ok 22320 194: ok 22321 194: ok 22322 194: ok 22323 194: ok 22324 194: ok 22325 194: ok 22326 194: ok 22327 194: ok 22328 194: ok 22329 194: ok 22330 194: ok 22331 194: ok 22332 194: ok 22333 194: ok 22334 194: ok 22335 194: ok 22336 194: ok 22337 194: ok 22338 194: ok 22339 194: ok 22340 194: ok 22341 194: ok 22342 194: ok 22343 194: ok 22344 194: ok 22345 194: ok 22346 194: ok 22347 194: ok 22348 194: ok 22349 194: ok 22350 194: ok 22351 194: ok 22352 194: ok 22353 194: ok 22354 194: ok 22355 194: ok 22356 194: ok 22357 194: ok 22358 194: ok 22359 194: ok 22360 194: ok 22361 194: ok 22362 194: ok 22363 194: ok 22364 194: ok 22365 194: ok 22366 194: ok 22367 194: ok 22368 194: ok 22369 194: ok 22370 194: ok 22371 194: ok 22372 194: ok 22373 194: ok 22374 194: ok 22375 194: ok 22376 194: ok 22377 194: ok 22378 194: ok 22379 194: ok 22380 194: ok 22381 194: ok 22382 194: ok 22383 194: ok 22384 194: ok 22385 194: ok 22386 194: ok 22387 194: ok 22388 194: ok 22389 194: ok 22390 194: ok 22391 194: ok 22392 194: ok 22393 194: ok 22394 194: ok 22395 194: ok 22396 194: ok 22397 194: ok 22398 194: ok 22399 194: ok 22400 194: ok 22401 194: ok 22402 194: ok 22403 194: ok 22404 194: ok 22405 194: ok 22406 194: ok 22407 194: ok 22408 194: ok 22409 194: ok 22410 194: ok 22411 194: ok 22412 194: ok 22413 194: ok 22414 194: ok 22415 194: ok 22416 194: ok 22417 194: ok 22418 194: ok 22419 194: ok 22420 194: ok 22421 194: ok 22422 194: ok 22423 194: ok 22424 194: ok 22425 194: ok 22426 194: ok 22427 194: ok 22428 194: ok 22429 194: ok 22430 194: ok 22431 194: ok 22432 194: ok 22433 194: ok 22434 194: ok 22435 194: ok 22436 194: ok 22437 194: ok 22438 194: ok 22439 194: ok 22440 194: ok 22441 194: ok 22442 194: ok 22443 194: ok 22444 194: ok 22445 194: ok 22446 194: ok 22447 194: ok 22448 194: ok 22449 194: ok 22450 194: ok 22451 194: ok 22452 194: ok 22453 194: ok 22454 194: ok 22455 194: ok 22456 194: ok 22457 194: ok 22458 194: ok 22459 194: ok 22460 194: ok 22461 194: ok 22462 194: ok 22463 194: ok 22464 194: ok 22465 194: ok 22466 194: ok 22467 194: ok 22468 194: ok 22469 194: ok 22470 194: ok 22471 194: ok 22472 194: ok 22473 194: ok 22474 194: ok 22475 194: ok 22476 194: ok 22477 194: ok 22478 194: ok 22479 194: ok 22480 194: ok 22481 194: ok 22482 194: ok 22483 194: ok 22484 194: ok 22485 194: ok 22486 194: ok 22487 194: ok 22488 194: ok 22489 194: ok 22490 194: ok 22491 194: ok 22492 194: ok 22493 194: ok 22494 194: ok 22495 194: ok 22496 194: ok 22497 194: ok 22498 194: ok 22499 194: ok 22500 194: ok 22501 194: ok 22502 194: ok 22503 194: ok 22504 194: ok 22505 194: ok 22506 194: ok 22507 194: ok 22508 194: ok 22509 194: ok 22510 194: ok 22511 194: ok 22512 194: ok 22513 194: ok 22514 194: ok 22515 194: ok 22516 194: ok 22517 194: ok 22518 194: ok 22519 194: ok 22520 194: ok 22521 194: ok 22522 194: ok 22523 194: ok 22524 194: ok 22525 194: ok 22526 194: ok 22527 194: ok 22528 194: ok 22529 194: ok 22530 194: ok 22531 194: ok 22532 194: ok 22533 194: ok 22534 194: ok 22535 194: ok 22536 194: ok 22537 194: ok 22538 194: ok 22539 194: ok 22540 194: ok 22541 194: ok 22542 194: ok 22543 194: ok 22544 194: ok 22545 194: ok 22546 194: ok 22547 194: ok 22548 194: ok 22549 194: ok 22550 194: ok 22551 194: ok 22552 194: ok 22553 194: ok 22554 194: ok 22555 194: ok 22556 194: ok 22557 194: ok 22558 194: ok 22559 194: ok 22560 194: ok 22561 194: ok 22562 194: ok 22563 194: ok 22564 194: ok 22565 194: ok 22566 194: ok 22567 194: ok 22568 194: ok 22569 194: ok 22570 194: ok 22571 194: ok 22572 194: ok 22573 194: ok 22574 194: ok 22575 194: ok 22576 194: ok 22577 194: ok 22578 194: ok 22579 194: ok 22580 194: ok 22581 194: ok 22582 194: ok 22583 194: ok 22584 194: ok 22585 194: ok 22586 194: ok 22587 194: ok 22588 194: ok 22589 194: ok 22590 194: ok 22591 194: ok 22592 194: ok 22593 194: ok 22594 194: ok 22595 194: ok 22596 194: ok 22597 194: ok 22598 194: ok 22599 194: ok 22600 194: ok 22601 194: ok 22602 194: ok 22603 194: ok 22604 194: ok 22605 194: ok 22606 194: ok 22607 194: ok 22608 194: ok 22609 194: ok 22610 194: ok 22611 194: ok 22612 194: ok 22613 194: ok 22614 194: ok 22615 194: ok 22616 194: ok 22617 194: ok 22618 194: ok 22619 194: ok 22620 194: ok 22621 194: ok 22622 194: ok 22623 194: ok 22624 194: ok 22625 194: ok 22626 194: ok 22627 194: ok 22628 194: ok 22629 194: ok 22630 194: ok 22631 194: ok 22632 194: ok 22633 194: ok 22634 194: ok 22635 194: ok 22636 194: ok 22637 194: ok 22638 194: ok 22639 194: ok 22640 194: ok 22641 194: ok 22642 194: ok 22643 194: ok 22644 194: ok 22645 194: ok 22646 194: ok 22647 194: ok 22648 194: ok 22649 194: ok 22650 194: ok 22651 194: ok 22652 194: ok 22653 194: ok 22654 194: ok 22655 194: ok 22656 194: ok 22657 194: ok 22658 194: ok 22659 194: ok 22660 194: ok 22661 194: ok 22662 194: ok 22663 194: ok 22664 194: ok 22665 194: ok 22666 194: ok 22667 194: ok 22668 194: ok 22669 194: ok 22670 194: ok 22671 194: ok 22672 194: ok 22673 194: ok 22674 194: ok 22675 194: ok 22676 194: ok 22677 194: ok 22678 194: ok 22679 194: ok 22680 194: ok 22681 194: ok 22682 194: ok 22683 194: ok 22684 194: ok 22685 194: ok 22686 194: ok 22687 194: ok 22688 194: ok 22689 194: ok 22690 194: ok 22691 194: ok 22692 194: ok 22693 194: ok 22694 194: ok 22695 194: ok 22696 194: ok 22697 194: ok 22698 194: ok 22699 194: ok 22700 194: ok 22701 194: ok 22702 194: ok 22703 194: ok 22704 194: ok 22705 194: ok 22706 194: ok 22707 194: ok 22708 194: ok 22709 194: ok 22710 194: ok 22711 194: ok 22712 194: ok 22713 194: ok 22714 194: ok 22715 194: ok 22716 194: ok 22717 194: ok 22718 194: ok 22719 194: ok 22720 194: ok 22721 194: ok 22722 194: ok 22723 194: ok 22724 194: ok 22725 194: ok 22726 194: ok 22727 194: ok 22728 194: ok 22729 194: ok 22730 194: ok 22731 194: ok 22732 194: ok 22733 194: ok 22734 194: ok 22735 194: ok 22736 194: ok 22737 194: ok 22738 194: ok 22739 194: ok 22740 194: ok 22741 194: ok 22742 194: ok 22743 194: ok 22744 194: ok 22745 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ok 22817 194: ok 22818 194: ok 22819 194: ok 22820 194: ok 22821 194: ok 22822 194: ok 22823 194: ok 22824 194: ok 22825 194: ok 22826 194: ok 22827 194: ok 22828 194: ok 22829 194: ok 22830 194: ok 22831 194: ok 22832 194: ok 22833 194: ok 22834 194: ok 22835 194: ok 22836 194: ok 22837 194: ok 22838 194: ok 22839 194: ok 22840 194: ok 22841 194: ok 22842 194: ok 22843 194: ok 22844 194: ok 22845 194: ok 22846 194: ok 22847 194: ok 22848 194: ok 22849 194: ok 22850 194: ok 22851 194: ok 22852 194: ok 22853 194: ok 22854 194: ok 22855 194: ok 22856 194: ok 22857 194: ok 22858 194: ok 22859 194: ok 22860 194: ok 22861 194: ok 22862 194: ok 22863 194: ok 22864 194: ok 22865 194: ok 22866 194: ok 22867 194: ok 22868 194: ok 22869 194: ok 22870 194: ok 22871 194: ok 22872 194: ok 22873 194: ok 22874 194: ok 22875 194: ok 22876 194: ok 22877 194: ok 22878 194: ok 22879 194: ok 22880 194: ok 22881 194: ok 22882 194: ok 22883 194: ok 22884 194: ok 22885 194: ok 22886 194: ok 22887 194: ok 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ok 23245 194: ok 23246 194: ok 23247 194: ok 23248 194: ok 23249 194: ok 23250 194: ok 23251 194: ok 23252 194: ok 23253 194: ok 23254 194: ok 23255 194: ok 23256 194: ok 23257 194: ok 23258 194: ok 23259 194: ok 23260 194: ok 23261 194: ok 23262 194: ok 23263 194: ok 23264 194: ok 23265 194: ok 23266 194: ok 23267 194: ok 23268 194: ok 23269 194: ok 23270 194: ok 23271 194: ok 23272 194: ok 23273 194: ok 23274 194: ok 23275 194: ok 23276 194: ok 23277 194: ok 23278 194: ok 23279 194: ok 23280 194: ok 23281 194: ok 23282 194: ok 23283 194: ok 23284 194: ok 23285 194: ok 23286 194: ok 23287 194: ok 23288 194: ok 23289 194: ok 23290 194: ok 23291 194: ok 23292 194: ok 23293 194: ok 23294 194: ok 23295 194: ok 23296 194: ok 23297 194: ok 23298 194: ok 23299 194: ok 23300 194: ok 23301 194: ok 23302 194: ok 23303 194: ok 23304 194: ok 23305 194: ok 23306 194: ok 23307 194: ok 23308 194: ok 23309 194: ok 23310 194: ok 23311 194: ok 23312 194: ok 23313 194: ok 23314 194: ok 23315 194: ok 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ok 23459 194: ok 23460 194: ok 23461 194: ok 23462 194: ok 23463 194: ok 23464 194: ok 23465 194: ok 23466 194: ok 23467 194: ok 23468 194: ok 23469 194: ok 23470 194: ok 23471 194: ok 23472 194: ok 23473 194: ok 23474 194: ok 23475 194: ok 23476 194: ok 23477 194: ok 23478 194: ok 23479 194: ok 23480 194: ok 23481 194: ok 23482 194: ok 23483 194: ok 23484 194: ok 23485 194: ok 23486 194: ok 23487 194: ok 23488 194: ok 23489 194: ok 23490 194: ok 23491 194: ok 23492 194: ok 23493 194: ok 23494 194: ok 23495 194: ok 23496 194: ok 23497 194: ok 23498 194: ok 23499 194: ok 23500 194: ok 23501 194: ok 23502 194: ok 23503 194: ok 23504 194: ok 23505 194: ok 23506 194: ok 23507 194: ok 23508 194: ok 23509 194: ok 23510 194: ok 23511 194: ok 23512 194: ok 23513 194: ok 23514 194: ok 23515 194: ok 23516 194: ok 23517 194: ok 23518 194: ok 23519 194: ok 23520 194: ok 23521 194: ok 23522 194: ok 23523 194: ok 23524 194: ok 23525 194: ok 23526 194: ok 23527 194: ok 23528 194: ok 23529 194: ok 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ok 24101 194: ok 24102 194: ok 24103 194: ok 24104 194: ok 24105 194: ok 24106 194: ok 24107 194: ok 24108 194: ok 24109 194: ok 24110 194: ok 24111 194: ok 24112 194: ok 24113 194: ok 24114 194: ok 24115 194: ok 24116 194: ok 24117 194: ok 24118 194: ok 24119 194: ok 24120 194: ok 24121 194: ok 24122 194: ok 24123 194: ok 24124 194: ok 24125 194: ok 24126 194: ok 24127 194: ok 24128 194: ok 24129 194: ok 24130 194: ok 24131 194: ok 24132 194: ok 24133 194: ok 24134 194: ok 24135 194: ok 24136 194: ok 24137 194: ok 24138 194: ok 24139 194: ok 24140 194: ok 24141 194: ok 24142 194: ok 24143 194: ok 24144 194: ok 24145 194: ok 24146 194: ok 24147 194: ok 24148 194: ok 24149 194: ok 24150 194: ok 24151 194: ok 24152 194: ok 24153 194: ok 24154 194: ok 24155 194: ok 24156 194: ok 24157 194: ok 24158 194: ok 24159 194: ok 24160 194: ok 24161 194: ok 24162 194: ok 24163 194: ok 24164 194: ok 24165 194: ok 24166 194: ok 24167 194: ok 24168 194: ok 24169 194: ok 24170 194: ok 24171 194: ok 24172 194: ok 24173 194: ok 24174 194: ok 24175 194: ok 24176 194: ok 24177 194: ok 24178 194: ok 24179 194: ok 24180 194: ok 24181 194: ok 24182 194: ok 24183 194: ok 24184 194: ok 24185 194: ok 24186 194: ok 24187 194: ok 24188 194: ok 24189 194: ok 24190 194: ok 24191 194: ok 24192 194: ok 24193 194: ok 24194 194: ok 24195 194: ok 24196 194: ok 24197 194: ok 24198 194: ok 24199 194: ok 24200 194: ok 24201 194: ok 24202 194: ok 24203 194: ok 24204 194: ok 24205 194: ok 24206 194: ok 24207 194: ok 24208 194: ok 24209 194: ok 24210 194: ok 24211 194: ok 24212 194: ok 24213 194: ok 24214 194: ok 24215 194: ok 24216 194: ok 24217 194: ok 24218 194: ok 24219 194: ok 24220 194: ok 24221 194: ok 24222 194: ok 24223 194: ok 24224 194: ok 24225 194: ok 24226 194: ok 24227 194: ok 24228 194: ok 24229 194: ok 24230 194: ok 24231 194: ok 24232 194: ok 24233 194: ok 24234 194: ok 24235 194: ok 24236 194: ok 24237 194: ok 24238 194: ok 24239 194: ok 24240 194: ok 24241 194: ok 24242 194: ok 24243 194: ok 24244 194: ok 24245 194: ok 24246 194: ok 24247 194: ok 24248 194: ok 24249 194: ok 24250 194: ok 24251 194: ok 24252 194: ok 24253 194: ok 24254 194: ok 24255 194: ok 24256 194: ok 24257 194: ok 24258 194: ok 24259 194: ok 24260 194: ok 24261 194: ok 24262 194: ok 24263 194: ok 24264 194: ok 24265 194: ok 24266 194: ok 24267 194: ok 24268 194: ok 24269 194: ok 24270 194: ok 24271 194: ok 24272 194: ok 24273 194: ok 24274 194: ok 24275 194: ok 24276 194: ok 24277 194: ok 24278 194: ok 24279 194: ok 24280 194: ok 24281 194: ok 24282 194: ok 24283 194: ok 24284 194: ok 24285 194: ok 24286 194: ok 24287 194: ok 24288 194: ok 24289 194: ok 24290 194: ok 24291 194: ok 24292 194: ok 24293 194: ok 24294 194: ok 24295 194: ok 24296 194: ok 24297 194: ok 24298 194: ok 24299 194: ok 24300 194: ok 24301 194: ok 24302 194: ok 24303 194: ok 24304 194: ok 24305 194: ok 24306 194: ok 24307 194: ok 24308 194: ok 24309 194: ok 24310 194: ok 24311 194: ok 24312 194: ok 24313 194: ok 24314 194: ok 24315 194: ok 24316 194: ok 24317 194: ok 24318 194: ok 24319 194: ok 24320 194: ok 24321 194: ok 24322 194: ok 24323 194: ok 24324 194: ok 24325 194: ok 24326 194: ok 24327 194: ok 24328 194: ok 24329 194: ok 24330 194: ok 24331 194: ok 24332 194: ok 24333 194: ok 24334 194: ok 24335 194: ok 24336 194: ok 24337 194: ok 24338 194: ok 24339 194: ok 24340 194: ok 24341 194: ok 24342 194: ok 24343 194: ok 24344 194: ok 24345 194: ok 24346 194: ok 24347 194: ok 24348 194: ok 24349 194: ok 24350 194: ok 24351 194: ok 24352 194: ok 24353 194: ok 24354 194: ok 24355 194: ok 24356 194: ok 24357 194: ok 24358 194: ok 24359 194: ok 24360 194: ok 24361 194: ok 24362 194: ok 24363 194: ok 24364 194: ok 24365 194: ok 24366 194: ok 24367 194: ok 24368 194: ok 24369 194: ok 24370 194: ok 24371 194: ok 24372 194: ok 24373 194: ok 24374 194: ok 24375 194: ok 24376 194: ok 24377 194: ok 24378 194: ok 24379 194: ok 24380 194: ok 24381 194: ok 24382 194: ok 24383 194: ok 24384 194: ok 24385 194: ok 24386 194: ok 24387 194: ok 24388 194: ok 24389 194: ok 24390 194: ok 24391 194: ok 24392 194: ok 24393 194: ok 24394 194: ok 24395 194: ok 24396 194: ok 24397 194: ok 24398 194: ok 24399 194: ok 24400 194: ok 24401 194: ok 24402 194: ok 24403 194: ok 24404 194: ok 24405 194: ok 24406 194: ok 24407 194: ok 24408 194: ok 24409 194: ok 24410 194: ok 24411 194: ok 24412 194: ok 24413 194: ok 24414 194: ok 24415 194: ok 24416 194: ok 24417 194: ok 24418 194: ok 24419 194: ok 24420 194: ok 24421 194: ok 24422 194: ok 24423 194: ok 24424 194: ok 24425 194: ok 24426 194: ok 24427 194: ok 24428 194: ok 24429 194: ok 24430 194: ok 24431 194: ok 24432 194: ok 24433 194: ok 24434 194: ok 24435 194: ok 24436 194: ok 24437 194: ok 24438 194: ok 24439 194: ok 24440 194: ok 24441 194: ok 24442 194: ok 24443 194: ok 24444 194: ok 24445 194: ok 24446 194: ok 24447 194: ok 24448 194: ok 24449 194: ok 24450 194: ok 24451 194: ok 24452 194: ok 24453 194: ok 24454 194: ok 24455 194: ok 24456 194: ok 24457 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ok 24529 194: ok 24530 194: ok 24531 194: ok 24532 194: ok 24533 194: ok 24534 194: ok 24535 194: ok 24536 194: ok 24537 194: ok 24538 194: ok 24539 194: ok 24540 194: ok 24541 194: ok 24542 194: ok 24543 194: ok 24544 194: ok 24545 194: ok 24546 194: ok 24547 194: ok 24548 194: ok 24549 194: ok 24550 194: ok 24551 194: ok 24552 194: ok 24553 194: ok 24554 194: ok 24555 194: ok 24556 194: ok 24557 194: ok 24558 194: ok 24559 194: ok 24560 194: ok 24561 194: ok 24562 194: ok 24563 194: ok 24564 194: ok 24565 194: ok 24566 194: ok 24567 194: ok 24568 194: ok 24569 194: ok 24570 194: ok 24571 194: ok 24572 194: ok 24573 194: ok 24574 194: ok 24575 194: ok 24576 194: ok 24577 194: ok 24578 194: ok 24579 194: ok 24580 194: ok 24581 194: ok 24582 194: ok 24583 194: ok 24584 194: ok 24585 194: ok 24586 194: ok 24587 194: ok 24588 194: ok 24589 194: ok 24590 194: ok 24591 194: ok 24592 194: ok 24593 194: ok 24594 194: ok 24595 194: ok 24596 194: ok 24597 194: ok 24598 194: ok 24599 194: ok 24600 194: ok 24601 194: ok 24602 194: ok 24603 194: ok 24604 194: ok 24605 194: ok 24606 194: ok 24607 194: ok 24608 194: ok 24609 194: ok 24610 194: ok 24611 194: ok 24612 194: ok 24613 194: ok 24614 194: ok 24615 194: ok 24616 194: ok 24617 194: ok 24618 194: ok 24619 194: ok 24620 194: ok 24621 194: ok 24622 194: ok 24623 194: ok 24624 194: ok 24625 194: ok 24626 194: ok 24627 194: ok 24628 194: ok 24629 194: ok 24630 194: ok 24631 194: ok 24632 194: ok 24633 194: ok 24634 194: ok 24635 194: ok 24636 194: ok 24637 194: ok 24638 194: ok 24639 194: ok 24640 194: ok 24641 194: ok 24642 194: ok 24643 194: ok 24644 194: ok 24645 194: ok 24646 194: ok 24647 194: ok 24648 194: ok 24649 194: ok 24650 194: ok 24651 194: ok 24652 194: ok 24653 194: ok 24654 194: ok 24655 194: ok 24656 194: ok 24657 194: ok 24658 194: ok 24659 194: ok 24660 194: ok 24661 194: ok 24662 194: ok 24663 194: ok 24664 194: ok 24665 194: ok 24666 194: ok 24667 194: ok 24668 194: ok 24669 194: ok 24670 194: ok 24671 194: ok 24672 194: ok 24673 194: ok 24674 194: ok 24675 194: ok 24676 194: ok 24677 194: ok 24678 194: ok 24679 194: ok 24680 194: ok 24681 194: ok 24682 194: ok 24683 194: ok 24684 194: ok 24685 194: ok 24686 194: ok 24687 194: ok 24688 194: ok 24689 194: ok 24690 194: ok 24691 194: ok 24692 194: ok 24693 194: ok 24694 194: ok 24695 194: ok 24696 194: ok 24697 194: ok 24698 194: ok 24699 194: ok 24700 194: ok 24701 194: ok 24702 194: ok 24703 194: ok 24704 194: ok 24705 194: ok 24706 194: ok 24707 194: ok 24708 194: ok 24709 194: ok 24710 194: ok 24711 194: ok 24712 194: ok 24713 194: ok 24714 194: ok 24715 194: ok 24716 194: ok 24717 194: ok 24718 194: ok 24719 194: ok 24720 194: ok 24721 194: ok 24722 194: ok 24723 194: ok 24724 194: ok 24725 194: ok 24726 194: ok 24727 194: ok 24728 194: ok 24729 194: ok 24730 194: ok 24731 194: ok 24732 194: ok 24733 194: ok 24734 194: ok 24735 194: ok 24736 194: ok 24737 194: ok 24738 194: ok 24739 194: ok 24740 194: ok 24741 194: ok 24742 194: ok 24743 194: ok 24744 194: ok 24745 194: ok 24746 194: ok 24747 194: ok 24748 194: ok 24749 194: ok 24750 194: ok 24751 194: ok 24752 194: ok 24753 194: ok 24754 194: ok 24755 194: ok 24756 194: ok 24757 194: ok 24758 194: ok 24759 194: ok 24760 194: ok 24761 194: ok 24762 194: ok 24763 194: ok 24764 194: ok 24765 194: ok 24766 194: ok 24767 194: ok 24768 194: ok 24769 194: ok 24770 194: ok 24771 194: ok 24772 194: ok 24773 194: ok 24774 194: ok 24775 194: ok 24776 194: ok 24777 194: ok 24778 194: ok 24779 194: ok 24780 194: ok 24781 194: ok 24782 194: ok 24783 194: ok 24784 194: ok 24785 194: ok 24786 194: ok 24787 194: ok 24788 194: ok 24789 194: ok 24790 194: ok 24791 194: ok 24792 194: ok 24793 194: ok 24794 194: ok 24795 194: ok 24796 194: ok 24797 194: ok 24798 194: ok 24799 194: ok 24800 194: ok 24801 194: ok 24802 194: ok 24803 194: ok 24804 194: ok 24805 194: ok 24806 194: ok 24807 194: ok 24808 194: ok 24809 194: ok 24810 194: ok 24811 194: ok 24812 194: ok 24813 194: ok 24814 194: ok 24815 194: ok 24816 194: ok 24817 194: ok 24818 194: ok 24819 194: ok 24820 194: ok 24821 194: ok 24822 194: ok 24823 194: ok 24824 194: ok 24825 194: ok 24826 194: ok 24827 194: ok 24828 194: ok 24829 194: ok 24830 194: ok 24831 194: ok 24832 194: ok 24833 194: ok 24834 194: ok 24835 194: ok 24836 194: ok 24837 194: ok 24838 194: ok 24839 194: ok 24840 194: ok 24841 194: ok 24842 194: ok 24843 194: ok 24844 194: ok 24845 194: ok 24846 194: ok 24847 194: ok 24848 194: ok 24849 194: ok 24850 194: ok 24851 194: ok 24852 194: ok 24853 194: ok 24854 194: ok 24855 194: ok 24856 194: ok 24857 194: ok 24858 194: ok 24859 194: ok 24860 194: ok 24861 194: ok 24862 194: ok 24863 194: ok 24864 194: ok 24865 194: ok 24866 194: ok 24867 194: ok 24868 194: ok 24869 194: ok 24870 194: ok 24871 194: ok 24872 194: ok 24873 194: ok 24874 194: ok 24875 194: ok 24876 194: ok 24877 194: ok 24878 194: ok 24879 194: ok 24880 194: ok 24881 194: ok 24882 194: ok 24883 194: ok 24884 194: ok 24885 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ok 24957 194: ok 24958 194: ok 24959 194: ok 24960 194: ok 24961 194: ok 24962 194: ok 24963 194: ok 24964 194: ok 24965 194: ok 24966 194: ok 24967 194: ok 24968 194: ok 24969 194: ok 24970 194: ok 24971 194: ok 24972 194: ok 24973 194: ok 24974 194: ok 24975 194: ok 24976 194: ok 24977 194: ok 24978 194: ok 24979 194: ok 24980 194: ok 24981 194: ok 24982 194: ok 24983 194: ok 24984 194: ok 24985 194: ok 24986 194: ok 24987 194: ok 24988 194: ok 24989 194: ok 24990 194: ok 24991 194: ok 24992 194: ok 24993 194: ok 24994 194: ok 24995 194: ok 24996 194: ok 24997 194: ok 24998 194: ok 24999 194: ok 25000 194: ok 25001 194: ok 25002 194: ok 25003 194: ok 25004 194: ok 25005 194: ok 25006 194: ok 25007 194: ok 25008 194: ok 25009 194: ok 25010 194: ok 25011 194: ok 25012 194: ok 25013 194: ok 25014 194: ok 25015 194: ok 25016 194: ok 25017 194: ok 25018 194: ok 25019 194: ok 25020 194: ok 25021 194: ok 25022 194: ok 25023 194: ok 25024 194: ok 25025 194: ok 25026 194: ok 25027 194: ok 25028 194: ok 25029 194: ok 25030 194: ok 25031 194: ok 25032 194: ok 25033 194: ok 25034 194: ok 25035 194: ok 25036 194: ok 25037 194: ok 25038 194: ok 25039 194: ok 25040 194: ok 25041 194: ok 25042 194: ok 25043 194: ok 25044 194: ok 25045 194: ok 25046 194: ok 25047 194: ok 25048 194: ok 25049 194: ok 25050 194: ok 25051 194: ok 25052 194: ok 25053 194: ok 25054 194: ok 25055 194: ok 25056 194: ok 25057 194: ok 25058 194: ok 25059 194: ok 25060 194: ok 25061 194: ok 25062 194: ok 25063 194: ok 25064 194: ok 25065 194: ok 25066 194: ok 25067 194: ok 25068 194: ok 25069 194: ok 25070 194: ok 25071 194: ok 25072 194: ok 25073 194: ok 25074 194: ok 25075 194: ok 25076 194: ok 25077 194: ok 25078 194: ok 25079 194: ok 25080 194: ok 25081 194: ok 25082 194: ok 25083 194: ok 25084 194: ok 25085 194: ok 25086 194: ok 25087 194: ok 25088 194: ok 25089 194: ok 25090 194: ok 25091 194: ok 25092 194: ok 25093 194: ok 25094 194: ok 25095 194: ok 25096 194: ok 25097 194: ok 25098 194: ok 25099 194: ok 25100 194: ok 25101 194: ok 25102 194: ok 25103 194: ok 25104 194: ok 25105 194: ok 25106 194: ok 25107 194: ok 25108 194: ok 25109 194: ok 25110 194: ok 25111 194: ok 25112 194: ok 25113 194: ok 25114 194: ok 25115 194: ok 25116 194: ok 25117 194: ok 25118 194: ok 25119 194: ok 25120 194: ok 25121 194: ok 25122 194: ok 25123 194: ok 25124 194: ok 25125 194: ok 25126 194: ok 25127 194: ok 25128 194: ok 25129 194: ok 25130 194: ok 25131 194: ok 25132 194: ok 25133 194: ok 25134 194: ok 25135 194: ok 25136 194: ok 25137 194: ok 25138 194: ok 25139 194: ok 25140 194: ok 25141 194: ok 25142 194: ok 25143 194: ok 25144 194: ok 25145 194: ok 25146 194: ok 25147 194: ok 25148 194: ok 25149 194: ok 25150 194: ok 25151 194: ok 25152 194: ok 25153 194: ok 25154 194: ok 25155 194: ok 25156 194: ok 25157 194: ok 25158 194: ok 25159 194: ok 25160 194: ok 25161 194: ok 25162 194: ok 25163 194: ok 25164 194: ok 25165 194: ok 25166 194: ok 25167 194: ok 25168 194: ok 25169 194: ok 25170 194: ok 25171 194: ok 25172 194: ok 25173 194: ok 25174 194: ok 25175 194: ok 25176 194: ok 25177 194: ok 25178 194: ok 25179 194: ok 25180 194: ok 25181 194: ok 25182 194: ok 25183 194: ok 25184 194: ok 25185 194: ok 25186 194: ok 25187 194: ok 25188 194: ok 25189 194: ok 25190 194: ok 25191 194: ok 25192 194: ok 25193 194: ok 25194 194: ok 25195 194: ok 25196 194: ok 25197 194: ok 25198 194: ok 25199 194: ok 25200 194: ok 25201 194: ok 25202 194: ok 25203 194: ok 25204 194: ok 25205 194: ok 25206 194: ok 25207 194: ok 25208 194: ok 25209 194: ok 25210 194: ok 25211 194: ok 25212 194: ok 25213 194: ok 25214 194: ok 25215 194: ok 25216 194: ok 25217 194: ok 25218 194: ok 25219 194: ok 25220 194: ok 25221 194: ok 25222 194: ok 25223 194: ok 25224 194: ok 25225 194: ok 25226 194: ok 25227 194: ok 25228 194: ok 25229 194: ok 25230 194: ok 25231 194: ok 25232 194: ok 25233 194: ok 25234 194: ok 25235 194: ok 25236 194: ok 25237 194: ok 25238 194: ok 25239 194: ok 25240 194: ok 25241 194: ok 25242 194: ok 25243 194: ok 25244 194: ok 25245 194: ok 25246 194: ok 25247 194: ok 25248 194: ok 25249 194: ok 25250 194: ok 25251 194: ok 25252 194: ok 25253 194: ok 25254 194: ok 25255 194: ok 25256 194: ok 25257 194: ok 25258 194: ok 25259 194: ok 25260 194: ok 25261 194: ok 25262 194: ok 25263 194: ok 25264 194: ok 25265 194: ok 25266 194: ok 25267 194: ok 25268 194: ok 25269 194: ok 25270 194: ok 25271 194: ok 25272 194: ok 25273 194: ok 25274 194: ok 25275 194: ok 25276 194: ok 25277 194: ok 25278 194: ok 25279 194: ok 25280 194: ok 25281 194: ok 25282 194: ok 25283 194: ok 25284 194: ok 25285 194: ok 25286 194: ok 25287 194: ok 25288 194: ok 25289 194: ok 25290 194: ok 25291 194: ok 25292 194: ok 25293 194: ok 25294 194: ok 25295 194: ok 25296 194: ok 25297 194: ok 25298 194: ok 25299 194: ok 25300 194: ok 25301 194: ok 25302 194: ok 25303 194: ok 25304 194: ok 25305 194: ok 25306 194: ok 25307 194: ok 25308 194: ok 25309 194: ok 25310 194: ok 25311 194: ok 25312 194: ok 25313 194: ok 25314 194: ok 25315 194: ok 25316 194: ok 25317 194: ok 25318 194: ok 25319 194: ok 25320 194: ok 25321 194: ok 25322 194: ok 25323 194: ok 25324 194: ok 25325 194: ok 25326 194: ok 25327 194: ok 25328 194: ok 25329 194: ok 25330 194: ok 25331 194: ok 25332 194: ok 25333 194: ok 25334 194: ok 25335 194: ok 25336 194: ok 25337 194: ok 25338 194: ok 25339 194: ok 25340 194: ok 25341 194: ok 25342 194: ok 25343 194: ok 25344 194: ok 25345 194: ok 25346 194: ok 25347 194: ok 25348 194: ok 25349 194: ok 25350 194: ok 25351 194: ok 25352 194: ok 25353 194: ok 25354 194: ok 25355 194: ok 25356 194: ok 25357 194: ok 25358 194: ok 25359 194: ok 25360 194: ok 25361 194: ok 25362 194: ok 25363 194: ok 25364 194: ok 25365 194: ok 25366 194: ok 25367 194: ok 25368 194: ok 25369 194: ok 25370 194: ok 25371 194: ok 25372 194: ok 25373 194: ok 25374 194: ok 25375 194: ok 25376 194: ok 25377 194: ok 25378 194: ok 25379 194: ok 25380 194: ok 25381 194: ok 25382 194: ok 25383 194: ok 25384 194: ok 25385 194: ok 25386 194: ok 25387 194: ok 25388 194: ok 25389 194: ok 25390 194: ok 25391 194: ok 25392 194: ok 25393 194: ok 25394 194: ok 25395 194: ok 25396 194: ok 25397 194: ok 25398 194: ok 25399 194: ok 25400 194: ok 25401 194: ok 25402 194: ok 25403 194: ok 25404 194: ok 25405 194: ok 25406 194: ok 25407 194: ok 25408 194: ok 25409 194: ok 25410 194: ok 25411 194: ok 25412 194: ok 25413 194: ok 25414 194: ok 25415 194: ok 25416 194: ok 25417 194: ok 25418 194: ok 25419 194: ok 25420 194: ok 25421 194: ok 25422 194: ok 25423 194: ok 25424 194: ok 25425 194: ok 25426 194: ok 25427 194: ok 25428 194: ok 25429 194: ok 25430 194: ok 25431 194: ok 25432 194: ok 25433 194: ok 25434 194: ok 25435 194: ok 25436 194: ok 25437 194: ok 25438 194: ok 25439 194: ok 25440 194: ok 25441 194: ok 25442 194: ok 25443 194: ok 25444 194: ok 25445 194: ok 25446 194: ok 25447 194: ok 25448 194: ok 25449 194: ok 25450 194: ok 25451 194: ok 25452 194: ok 25453 194: ok 25454 194: ok 25455 194: ok 25456 194: ok 25457 194: ok 25458 194: ok 25459 194: ok 25460 194: ok 25461 194: ok 25462 194: ok 25463 194: ok 25464 194: ok 25465 194: ok 25466 194: ok 25467 194: ok 25468 194: ok 25469 194: ok 25470 194: ok 25471 194: ok 25472 194: ok 25473 194: ok 25474 194: ok 25475 194: ok 25476 194: ok 25477 194: ok 25478 194: ok 25479 194: ok 25480 194: ok 25481 194: ok 25482 194: ok 25483 194: ok 25484 194: ok 25485 194: ok 25486 194: ok 25487 194: ok 25488 194: ok 25489 194: ok 25490 194: ok 25491 194: ok 25492 194: ok 25493 194: ok 25494 194: ok 25495 194: ok 25496 194: ok 25497 194: ok 25498 194: ok 25499 194: ok 25500 194: ok 25501 194: ok 25502 194: ok 25503 194: ok 25504 194: ok 25505 194: ok 25506 194: ok 25507 194: ok 25508 194: ok 25509 194: ok 25510 194: ok 25511 194: ok 25512 194: ok 25513 194: ok 25514 194: ok 25515 194: ok 25516 194: ok 25517 194: ok 25518 194: ok 25519 194: ok 25520 194: ok 25521 194: ok 25522 194: ok 25523 194: ok 25524 194: ok 25525 194: ok 25526 194: ok 25527 194: ok 25528 194: ok 25529 194: ok 25530 194: ok 25531 194: ok 25532 194: ok 25533 194: ok 25534 194: ok 25535 194: ok 25536 194: ok 25537 194: ok 25538 194: ok 25539 194: ok 25540 194: ok 25541 194: ok 25542 194: ok 25543 194: ok 25544 194: ok 25545 194: ok 25546 194: ok 25547 194: ok 25548 194: ok 25549 194: ok 25550 194: ok 25551 194: ok 25552 194: ok 25553 194: ok 25554 194: ok 25555 194: ok 25556 194: ok 25557 194: ok 25558 194: ok 25559 194: ok 25560 194: ok 25561 194: ok 25562 194: ok 25563 194: ok 25564 194: ok 25565 194: ok 25566 194: ok 25567 194: ok 25568 194: ok 25569 194: ok 25570 194: ok 25571 194: ok 25572 194: ok 25573 194: ok 25574 194: ok 25575 194: ok 25576 194: ok 25577 194: ok 25578 194: ok 25579 194: ok 25580 194: ok 25581 194: ok 25582 194: ok 25583 194: ok 25584 194: ok 25585 194: ok 25586 194: ok 25587 194: ok 25588 194: ok 25589 194: ok 25590 194: ok 25591 194: ok 25592 194: ok 25593 194: ok 25594 194: ok 25595 194: ok 25596 194: ok 25597 194: ok 25598 194: ok 25599 194: ok 25600 194: ok 25601 194: ok 25602 194: ok 25603 194: ok 25604 194: ok 25605 194: ok 25606 194: ok 25607 194: ok 25608 194: ok 25609 194: ok 25610 194: ok 25611 194: ok 25612 194: ok 25613 194: ok 25614 194: ok 25615 194: ok 25616 194: ok 25617 194: ok 25618 194: ok 25619 194: ok 25620 194: ok 25621 194: ok 25622 194: ok 25623 194: ok 25624 194: ok 25625 194: ok 25626 194: ok 25627 194: ok 25628 194: ok 25629 194: ok 25630 194: ok 25631 194: ok 25632 194: ok 25633 194: ok 25634 194: ok 25635 194: ok 25636 194: ok 25637 194: ok 25638 194: ok 25639 194: ok 25640 194: ok 25641 194: ok 25642 194: ok 25643 194: ok 25644 194: ok 25645 194: ok 25646 194: ok 25647 194: ok 25648 194: ok 25649 194: ok 25650 194: ok 25651 194: ok 25652 194: ok 25653 194: ok 25654 194: ok 25655 194: ok 25656 194: ok 25657 194: ok 25658 194: ok 25659 194: ok 25660 194: ok 25661 194: ok 25662 194: ok 25663 194: ok 25664 194: ok 25665 194: ok 25666 194: ok 25667 194: ok 25668 194: ok 25669 194: ok 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ok 28381 194: ok 28382 194: ok 28383 194: ok 28384 194: ok 28385 194: ok 28386 194: ok 28387 194: ok 28388 194: ok 28389 194: ok 28390 194: ok 28391 194: ok 28392 194: ok 28393 194: ok 28394 194: ok 28395 194: ok 28396 194: ok 28397 194: ok 28398 194: ok 28399 194: ok 28400 194: ok 28401 194: ok 28402 194: ok 28403 194: ok 28404 194: ok 28405 194: ok 28406 194: ok 28407 194: ok 28408 194: ok 28409 194: ok 28410 194: ok 28411 194: ok 28412 194: ok 28413 194: ok 28414 194: ok 28415 194: ok 28416 194: ok 28417 194: ok 28418 194: ok 28419 194: ok 28420 194: ok 28421 194: ok 28422 194: ok 28423 194: ok 28424 194: ok 28425 194: ok 28426 194: ok 28427 194: ok 28428 194: ok 28429 194: ok 28430 194: ok 28431 194: ok 28432 194: ok 28433 194: ok 28434 194: ok 28435 194: ok 28436 194: ok 28437 194: ok 28438 194: ok 28439 194: ok 28440 194: ok 28441 194: ok 28442 194: ok 28443 194: ok 28444 194: ok 28445 194: ok 28446 194: ok 28447 194: ok 28448 194: ok 28449 194: ok 28450 194: ok 28451 194: ok 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194: ok 28524 194: ok 28525 194: ok 28526 194: ok 28527 194: ok 28528 194: ok 28529 194: ok 28530 194: ok 28531 194: ok 28532 194: ok 28533 194: ok 28534 194: ok 28535 194: ok 28536 194: ok 28537 194: ok 28538 194: ok 28539 194: ok 28540 194: ok 28541 194: ok 28542 194: ok 28543 194: ok 28544 194: ok 28545 194: ok 28546 194: ok 28547 194: ok 28548 194: ok 28549 194: ok 28550 194: ok 28551 194: ok 28552 194: ok 28553 194: ok 28554 194: ok 28555 194: ok 28556 194: ok 28557 194: ok 28558 194: ok 28559 194: ok 28560 194: ok 28561 194: ok 28562 194: ok 28563 194: ok 28564 194: ok 28565 194: ok 28566 194: ok 28567 194: ok 28568 194: ok 28569 194: ok 28570 194: ok 28571 194: ok 28572 194: ok 28573 194: ok 28574 194: ok 28575 194: ok 28576 194: ok 28577 194: ok 28578 194: ok 28579 194: ok 28580 194: ok 28581 194: ok 28582 194: ok 28583 194: ok 28584 194: ok 28585 194: ok 28586 194: ok 28587 194: ok 28588 194: ok 28589 194: ok 28590 194: ok 28591 194: ok 28592 194: ok 28593 194: ok 28594 194: ok 28595 194: ok 28596 194: ok 28597 194: ok 28598 194: ok 28599 194: ok 28600 194: ok 28601 194: ok 28602 194: ok 28603 194: ok 28604 194: ok 28605 194: ok 28606 194: ok 28607 194: ok 28608 194: ok 28609 194: ok 28610 194: ok 28611 194: ok 28612 194: ok 28613 194: ok 28614 194: ok 28615 194: ok 28616 194: ok 28617 194: ok 28618 194: ok 28619 194: ok 28620 194: ok 28621 194: ok 28622 194: ok 28623 194: ok 28624 194: ok 28625 194: ok 28626 194: ok 28627 194: ok 28628 194: ok 28629 194: ok 28630 194: ok 28631 194: ok 28632 194: ok 28633 194: ok 28634 194: ok 28635 194: ok 28636 194: ok 28637 194: ok 28638 194: ok 28639 194: ok 28640 194: ok 28641 194: ok 28642 194: ok 28643 194: ok 28644 194: ok 28645 194: ok 28646 194: ok 28647 194: ok 28648 194: ok 28649 194: ok 28650 194: ok 28651 194: ok 28652 194: ok 28653 194: ok 28654 194: ok 28655 194: ok 28656 194: ok 28657 194: ok 28658 194: ok 28659 194: ok 28660 194: ok 28661 194: ok 28662 194: ok 28663 194: ok 28664 194: ok 28665 194: ok 28666 194: ok 28667 194: ok 28668 194: ok 28669 194: ok 28670 194: ok 28671 194: ok 28672 194: ok 28673 194: ok 28674 194: ok 28675 194: ok 28676 194: ok 28677 194: ok 28678 194: ok 28679 194: ok 28680 194: ok 28681 194: ok 28682 194: ok 28683 194: ok 28684 194: ok 28685 194: ok 28686 194: ok 28687 194: ok 28688 194: ok 28689 194: ok 28690 194: ok 28691 194: ok 28692 194: ok 28693 194: ok 28694 194: ok 28695 194: ok 28696 194: ok 28697 194: ok 28698 194: ok 28699 194: ok 28700 194: ok 28701 194: ok 28702 194: ok 28703 194: ok 28704 194: ok 28705 194: ok 28706 194: ok 28707 194: ok 28708 194: ok 28709 194: ok 28710 194: ok 28711 194: ok 28712 194: ok 28713 194: ok 28714 194: ok 28715 194: ok 28716 194: ok 28717 194: ok 28718 194: ok 28719 194: ok 28720 194: ok 28721 194: ok 28722 194: ok 28723 194: ok 28724 194: ok 28725 194: ok 28726 194: ok 28727 194: ok 28728 194: ok 28729 194: ok 28730 194: ok 28731 194: ok 28732 194: ok 28733 194: ok 28734 194: ok 28735 194: ok 28736 194: ok 28737 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ok 28809 194: ok 28810 194: ok 28811 194: ok 28812 194: ok 28813 194: ok 28814 194: ok 28815 194: ok 28816 194: ok 28817 194: ok 28818 194: ok 28819 194: ok 28820 194: ok 28821 194: ok 28822 194: ok 28823 194: ok 28824 194: ok 28825 194: ok 28826 194: ok 28827 194: ok 28828 194: ok 28829 194: ok 28830 194: ok 28831 194: ok 28832 194: ok 28833 194: ok 28834 194: ok 28835 194: ok 28836 194: ok 28837 194: ok 28838 194: ok 28839 194: ok 28840 194: ok 28841 194: ok 28842 194: ok 28843 194: ok 28844 194: ok 28845 194: ok 28846 194: ok 28847 194: ok 28848 194: ok 28849 194: ok 28850 194: ok 28851 194: ok 28852 194: ok 28853 194: ok 28854 194: ok 28855 194: ok 28856 194: ok 28857 194: ok 28858 194: ok 28859 194: ok 28860 194: ok 28861 194: ok 28862 194: ok 28863 194: ok 28864 194: ok 28865 194: ok 28866 194: ok 28867 194: ok 28868 194: ok 28869 194: ok 28870 194: ok 28871 194: ok 28872 194: ok 28873 194: ok 28874 194: ok 28875 194: ok 28876 194: ok 28877 194: ok 28878 194: ok 28879 194: ok 28880 194: ok 28881 194: ok 28882 194: ok 28883 194: ok 28884 194: ok 28885 194: ok 28886 194: ok 28887 194: ok 28888 194: ok 28889 194: ok 28890 194: ok 28891 194: ok 28892 194: ok 28893 194: ok 28894 194: ok 28895 194: ok 28896 194: ok 28897 194: ok 28898 194: ok 28899 194: ok 28900 194: ok 28901 194: ok 28902 194: ok 28903 194: ok 28904 194: ok 28905 194: ok 28906 194: ok 28907 194: ok 28908 194: ok 28909 194: ok 28910 194: ok 28911 194: ok 28912 194: ok 28913 194: ok 28914 194: ok 28915 194: ok 28916 194: ok 28917 194: ok 28918 194: ok 28919 194: ok 28920 194: ok 28921 194: ok 28922 194: ok 28923 194: ok 28924 194: ok 28925 194: ok 28926 194: ok 28927 194: ok 28928 194: ok 28929 194: ok 28930 194: ok 28931 194: ok 28932 194: ok 28933 194: ok 28934 194: ok 28935 194: ok 28936 194: ok 28937 194: ok 28938 194: ok 28939 194: ok 28940 194: ok 28941 194: ok 28942 194: ok 28943 194: ok 28944 194: ok 28945 194: ok 28946 194: ok 28947 194: ok 28948 194: ok 28949 194: ok 28950 194: ok 28951 194: ok 28952 194: ok 28953 194: ok 28954 194: ok 28955 194: ok 28956 194: ok 28957 194: ok 28958 194: ok 28959 194: ok 28960 194: ok 28961 194: ok 28962 194: ok 28963 194: ok 28964 194: ok 28965 194: ok 28966 194: ok 28967 194: ok 28968 194: ok 28969 194: ok 28970 194: ok 28971 194: ok 28972 194: ok 28973 194: ok 28974 194: ok 28975 194: ok 28976 194: ok 28977 194: ok 28978 194: ok 28979 194: ok 28980 194: ok 28981 194: ok 28982 194: ok 28983 194: ok 28984 194: ok 28985 194: ok 28986 194: ok 28987 194: ok 28988 194: ok 28989 194: ok 28990 194: ok 28991 194: ok 28992 194: ok 28993 194: ok 28994 194: ok 28995 194: ok 28996 194: ok 28997 194: ok 28998 194: ok 28999 194: ok 29000 194: ok 29001 194: ok 29002 194: ok 29003 194: ok 29004 194: ok 29005 194: ok 29006 194: ok 29007 194: ok 29008 194: ok 29009 194: ok 29010 194: ok 29011 194: ok 29012 194: ok 29013 194: ok 29014 194: ok 29015 194: ok 29016 194: ok 29017 194: ok 29018 194: ok 29019 194: ok 29020 194: ok 29021 194: ok 29022 194: ok 29023 194: ok 29024 194: ok 29025 194: ok 29026 194: ok 29027 194: ok 29028 194: ok 29029 194: ok 29030 194: ok 29031 194: ok 29032 194: ok 29033 194: ok 29034 194: ok 29035 194: ok 29036 194: ok 29037 194: ok 29038 194: ok 29039 194: ok 29040 194: ok 29041 194: ok 29042 194: ok 29043 194: ok 29044 194: ok 29045 194: ok 29046 194: ok 29047 194: ok 29048 194: ok 29049 194: ok 29050 194: ok 29051 194: ok 29052 194: ok 29053 194: ok 29054 194: ok 29055 194: ok 29056 194: ok 29057 194: ok 29058 194: ok 29059 194: ok 29060 194: ok 29061 194: ok 29062 194: ok 29063 194: ok 29064 194: ok 29065 194: ok 29066 194: ok 29067 194: ok 29068 194: ok 29069 194: ok 29070 194: ok 29071 194: ok 29072 194: ok 29073 194: ok 29074 194: ok 29075 194: ok 29076 194: ok 29077 194: ok 29078 194: ok 29079 194: ok 29080 194: ok 29081 194: ok 29082 194: ok 29083 194: ok 29084 194: ok 29085 194: ok 29086 194: ok 29087 194: ok 29088 194: ok 29089 194: ok 29090 194: ok 29091 194: ok 29092 194: ok 29093 194: ok 29094 194: ok 29095 194: ok 29096 194: ok 29097 194: ok 29098 194: ok 29099 194: ok 29100 194: ok 29101 194: ok 29102 194: ok 29103 194: ok 29104 194: ok 29105 194: ok 29106 194: ok 29107 194: ok 29108 194: ok 29109 194: ok 29110 194: ok 29111 194: ok 29112 194: ok 29113 194: ok 29114 194: ok 29115 194: ok 29116 194: ok 29117 194: ok 29118 194: ok 29119 194: ok 29120 194: ok 29121 194: ok 29122 194: ok 29123 194: ok 29124 194: ok 29125 194: ok 29126 194: ok 29127 194: ok 29128 194: ok 29129 194: ok 29130 194: ok 29131 194: ok 29132 194: ok 29133 194: ok 29134 194: ok 29135 194: ok 29136 194: ok 29137 194: ok 29138 194: ok 29139 194: ok 29140 194: ok 29141 194: ok 29142 194: ok 29143 194: ok 29144 194: ok 29145 194: ok 29146 194: ok 29147 194: ok 29148 194: ok 29149 194: ok 29150 194: ok 29151 194: ok 29152 194: ok 29153 194: ok 29154 194: ok 29155 194: ok 29156 194: ok 29157 194: ok 29158 194: ok 29159 194: ok 29160 194: ok 29161 194: ok 29162 194: ok 29163 194: ok 29164 194: ok 29165 194: ok 29166 194: ok 29167 194: ok 29168 194: ok 29169 194: ok 29170 194: ok 29171 194: ok 29172 194: ok 29173 194: ok 29174 194: ok 29175 194: ok 29176 194: ok 29177 194: ok 29178 194: ok 29179 194: ok 29180 194: ok 29181 194: ok 29182 194: ok 29183 194: ok 29184 194: ok 29185 194: ok 29186 194: ok 29187 194: ok 29188 194: ok 29189 194: ok 29190 194: ok 29191 194: ok 29192 194: ok 29193 194: ok 29194 194: ok 29195 194: ok 29196 194: ok 29197 194: ok 29198 194: ok 29199 194: ok 29200 194: ok 29201 194: ok 29202 194: ok 29203 194: ok 29204 194: ok 29205 194: ok 29206 194: ok 29207 194: ok 29208 194: ok 29209 194: ok 29210 194: ok 29211 194: ok 29212 194: ok 29213 194: ok 29214 194: ok 29215 194: ok 29216 194: ok 29217 194: ok 29218 194: ok 29219 194: ok 29220 194: ok 29221 194: ok 29222 194: ok 29223 194: ok 29224 194: ok 29225 194: ok 29226 194: ok 29227 194: ok 29228 194: ok 29229 194: ok 29230 194: ok 29231 194: ok 29232 194: ok 29233 194: ok 29234 194: ok 29235 194: ok 29236 194: ok 29237 194: ok 29238 194: ok 29239 194: ok 29240 194: ok 29241 194: ok 29242 194: ok 29243 194: ok 29244 194: ok 29245 194: ok 29246 194: ok 29247 194: ok 29248 194: ok 29249 194: ok 29250 194: ok 29251 194: ok 29252 194: ok 29253 194: ok 29254 194: ok 29255 194: ok 29256 194: ok 29257 194: ok 29258 194: ok 29259 194: ok 29260 194: ok 29261 194: ok 29262 194: ok 29263 194: ok 29264 194: ok 29265 194: ok 29266 194: ok 29267 194: ok 29268 194: ok 29269 194: ok 29270 194: ok 29271 194: ok 29272 194: ok 29273 194: ok 29274 194: ok 29275 194: ok 29276 194: ok 29277 194: ok 29278 194: ok 29279 194: ok 29280 194: ok 29281 194: ok 29282 194: ok 29283 194: ok 29284 194: ok 29285 194: ok 29286 194: ok 29287 194: ok 29288 194: ok 29289 194: ok 29290 194: ok 29291 194: ok 29292 194: ok 29293 194: ok 29294 194: ok 29295 194: ok 29296 194: ok 29297 194: ok 29298 194: ok 29299 194: ok 29300 194: ok 29301 194: ok 29302 194: ok 29303 194: ok 29304 194: ok 29305 194: ok 29306 194: ok 29307 194: ok 29308 194: ok 29309 194: ok 29310 194: ok 29311 194: ok 29312 194: ok 29313 194: ok 29314 194: ok 29315 194: ok 29316 194: ok 29317 194: ok 29318 194: ok 29319 194: ok 29320 194: ok 29321 194: ok 29322 194: ok 29323 194: ok 29324 194: ok 29325 194: ok 29326 194: ok 29327 194: ok 29328 194: ok 29329 194: ok 29330 194: ok 29331 194: ok 29332 194: ok 29333 194: ok 29334 194: ok 29335 194: ok 29336 194: ok 29337 194: ok 29338 194: ok 29339 194: ok 29340 194: ok 29341 194: ok 29342 194: ok 29343 194: ok 29344 194: ok 29345 194: ok 29346 194: ok 29347 194: ok 29348 194: ok 29349 194: ok 29350 194: ok 29351 194: ok 29352 194: ok 29353 194: ok 29354 194: ok 29355 194: ok 29356 194: ok 29357 194: ok 29358 194: ok 29359 194: ok 29360 194: ok 29361 194: ok 29362 194: ok 29363 194: ok 29364 194: ok 29365 194: ok 29366 194: ok 29367 194: ok 29368 194: ok 29369 194: ok 29370 194: ok 29371 194: ok 29372 194: ok 29373 194: ok 29374 194: ok 29375 194: ok 29376 194: ok 29377 194: ok 29378 194: ok 29379 194: ok 29380 194: ok 29381 194: ok 29382 194: ok 29383 194: ok 29384 194: ok 29385 194: ok 29386 194: ok 29387 194: ok 29388 194: ok 29389 194: ok 29390 194: ok 29391 194: ok 29392 194: ok 29393 194: ok 29394 194: ok 29395 194: ok 29396 194: ok 29397 194: ok 29398 194: ok 29399 194: ok 29400 194: ok 29401 194: ok 29402 194: ok 29403 194: ok 29404 194: ok 29405 194: ok 29406 194: ok 29407 194: ok 29408 194: ok 29409 194: ok 29410 194: ok 29411 194: ok 29412 194: ok 29413 194: ok 29414 194: ok 29415 194: ok 29416 194: ok 29417 194: ok 29418 194: ok 29419 194: ok 29420 194: ok 29421 194: ok 29422 194: ok 29423 194: ok 29424 194: ok 29425 194: ok 29426 194: ok 29427 194: ok 29428 194: ok 29429 194: ok 29430 194: ok 29431 194: ok 29432 194: ok 29433 194: ok 29434 194: ok 29435 194: ok 29436 194: ok 29437 194: ok 29438 194: ok 29439 194: ok 29440 194: ok 29441 194: ok 29442 194: ok 29443 194: ok 29444 194: ok 29445 194: ok 29446 194: ok 29447 194: ok 29448 194: ok 29449 194: ok 29450 194: ok 29451 194: ok 29452 194: ok 29453 194: ok 29454 194: ok 29455 194: ok 29456 194: ok 29457 194: ok 29458 194: ok 29459 194: ok 29460 194: ok 29461 194: ok 29462 194: ok 29463 194: ok 29464 194: ok 29465 194: ok 29466 194: ok 29467 194: ok 29468 194: ok 29469 194: ok 29470 194: ok 29471 194: ok 29472 194: ok 29473 194: ok 29474 194: ok 29475 194: ok 29476 194: ok 29477 194: ok 29478 194: ok 29479 194: ok 29480 194: ok 29481 194: ok 29482 194: ok 29483 194: ok 29484 194: ok 29485 194: ok 29486 194: ok 29487 194: ok 29488 194: ok 29489 194: ok 29490 194: ok 29491 194: ok 29492 194: ok 29493 194: ok 29494 194: ok 29495 194: ok 29496 194: ok 29497 194: ok 29498 194: ok 29499 194: ok 29500 194: ok 29501 194: ok 29502 194: ok 29503 194: ok 29504 194: ok 29505 194: ok 29506 194: ok 29507 194: ok 29508 194: ok 29509 194: ok 29510 194: ok 29511 194: ok 29512 194: ok 29513 194: ok 29514 194: ok 29515 194: ok 29516 194: ok 29517 194: ok 29518 194: ok 29519 194: ok 29520 194: ok 29521 194: ok 29522 194: ok 29523 194: ok 29524 194: ok 29525 194: ok 29526 194: ok 29527 194: ok 29528 194: ok 29529 194: ok 29530 194: ok 29531 194: ok 29532 194: ok 29533 194: ok 29534 194: ok 29535 194: ok 29536 194: ok 29537 194: ok 29538 194: ok 29539 194: ok 29540 194: ok 29541 194: ok 29542 194: ok 29543 194: ok 29544 194: ok 29545 194: ok 29546 194: ok 29547 194: ok 29548 194: ok 29549 194: ok 29550 194: ok 29551 194: ok 29552 194: ok 29553 194: ok 29554 194: ok 29555 194: ok 29556 194: ok 29557 194: ok 29558 194: ok 29559 194: ok 29560 194: ok 29561 194: ok 29562 194: ok 29563 194: ok 29564 194: ok 29565 194: ok 29566 194: ok 29567 194: ok 29568 194: ok 29569 194: ok 29570 194: ok 29571 194: ok 29572 194: ok 29573 194: ok 29574 194: ok 29575 194: ok 29576 194: ok 29577 194: ok 29578 194: ok 29579 194: ok 29580 194: ok 29581 194: ok 29582 194: ok 29583 194: ok 29584 194: ok 29585 194: ok 29586 194: ok 29587 194: ok 29588 194: ok 29589 194: ok 29590 194: ok 29591 194: ok 29592 194: ok 29593 194: ok 29594 194: ok 29595 194: ok 29596 194: ok 29597 194: ok 29598 194: ok 29599 194: ok 29600 194: ok 29601 194: ok 29602 194: ok 29603 194: ok 29604 194: ok 29605 194: ok 29606 194: ok 29607 194: ok 29608 194: ok 29609 194: ok 29610 194: ok 29611 194: ok 29612 194: ok 29613 194: ok 29614 194: ok 29615 194: ok 29616 194: ok 29617 194: ok 29618 194: ok 29619 194: ok 29620 194: ok 29621 194: ok 29622 194: ok 29623 194: ok 29624 194: ok 29625 194: ok 29626 194: ok 29627 194: ok 29628 194: ok 29629 194: ok 29630 194: ok 29631 194: ok 29632 194: ok 29633 194: ok 29634 194: ok 29635 194: ok 29636 194: ok 29637 194: ok 29638 194: ok 29639 194: ok 29640 194: ok 29641 194: ok 29642 194: ok 29643 194: ok 29644 194: ok 29645 194: ok 29646 194: ok 29647 194: ok 29648 194: ok 29649 194: ok 29650 194: ok 29651 194: ok 29652 194: ok 29653 194: ok 29654 194: ok 29655 194: ok 29656 194: ok 29657 194: ok 29658 194: ok 29659 194: ok 29660 194: ok 29661 194: ok 29662 194: ok 29663 194: ok 29664 194: ok 29665 194: ok 29666 194: ok 29667 194: ok 29668 194: ok 29669 194: ok 29670 194: ok 29671 194: ok 29672 194: ok 29673 194: ok 29674 194: ok 29675 194: ok 29676 194: ok 29677 194: ok 29678 194: ok 29679 194: ok 29680 194: ok 29681 194: ok 29682 194: ok 29683 194: ok 29684 194: ok 29685 194: ok 29686 194: ok 29687 194: ok 29688 194: ok 29689 194: ok 29690 194: ok 29691 194: ok 29692 194: ok 29693 194: ok 29694 194: ok 29695 194: ok 29696 194: ok 29697 194: ok 29698 194: ok 29699 194: ok 29700 194: ok 29701 194: ok 29702 194: ok 29703 194: ok 29704 194: ok 29705 194: ok 29706 194: ok 29707 194: ok 29708 194: ok 29709 194: ok 29710 194: ok 29711 194: ok 29712 194: ok 29713 194: ok 29714 194: ok 29715 194: ok 29716 194: ok 29717 194: ok 29718 194: ok 29719 194: ok 29720 194: ok 29721 194: ok 29722 194: ok 29723 194: ok 29724 194: ok 29725 194: ok 29726 194: ok 29727 194: ok 29728 194: ok 29729 194: ok 29730 194: ok 29731 194: ok 29732 194: ok 29733 194: ok 29734 194: ok 29735 194: ok 29736 194: ok 29737 194: ok 29738 194: ok 29739 194: ok 29740 194: ok 29741 194: ok 29742 194: ok 29743 194: ok 29744 194: ok 29745 194: ok 29746 194: ok 29747 194: ok 29748 194: ok 29749 194: ok 29750 194: ok 29751 194: ok 29752 194: ok 29753 194: ok 29754 194: ok 29755 194: ok 29756 194: ok 29757 194: ok 29758 194: ok 29759 194: ok 29760 194: ok 29761 194: ok 29762 194: ok 29763 194: ok 29764 194: ok 29765 194: ok 29766 194: ok 29767 194: ok 29768 194: ok 29769 194: ok 29770 194: ok 29771 194: ok 29772 194: ok 29773 194: ok 29774 194: ok 29775 194: ok 29776 194: ok 29777 194: ok 29778 194: ok 29779 194: ok 29780 194: ok 29781 194: ok 29782 194: ok 29783 194: ok 29784 194: ok 29785 194: ok 29786 194: ok 29787 194: ok 29788 194: ok 29789 194: ok 29790 194: ok 29791 194: ok 29792 194: ok 29793 194: ok 29794 194: ok 29795 194: ok 29796 194: ok 29797 194: ok 29798 194: ok 29799 194: ok 29800 194: ok 29801 194: ok 29802 194: ok 29803 194: ok 29804 194: ok 29805 194: ok 29806 194: ok 29807 194: ok 29808 194: ok 29809 194: ok 29810 194: ok 29811 194: ok 29812 194: ok 29813 194: ok 29814 194: ok 29815 194: ok 29816 194: ok 29817 194: ok 29818 194: ok 29819 194: ok 29820 194: ok 29821 194: ok 29822 194: ok 29823 194: ok 29824 194: ok 29825 194: ok 29826 194: ok 29827 194: ok 29828 194: ok 29829 194: ok 29830 194: ok 29831 194: ok 29832 194: ok 29833 194: ok 29834 194: ok 29835 194: ok 29836 194: ok 29837 194: ok 29838 194: ok 29839 194: ok 29840 194: ok 29841 194: ok 29842 194: ok 29843 194: ok 29844 194: ok 29845 194: ok 29846 194: ok 29847 194: ok 29848 194: ok 29849 194: ok 29850 194: ok 29851 194: ok 29852 194: ok 29853 194: ok 29854 194: ok 29855 194: ok 29856 194: ok 29857 194: ok 29858 194: ok 29859 194: ok 29860 194: ok 29861 194: ok 29862 194: ok 29863 194: ok 29864 194: ok 29865 194: ok 29866 194: ok 29867 194: ok 29868 194: ok 29869 194: ok 29870 194: ok 29871 194: ok 29872 194: ok 29873 194: ok 29874 194: ok 29875 194: ok 29876 194: ok 29877 194: ok 29878 194: ok 29879 194: ok 29880 194: ok 29881 194: ok 29882 194: ok 29883 194: ok 29884 194: ok 29885 194: ok 29886 194: ok 29887 194: ok 29888 194: ok 29889 194: ok 29890 194: ok 29891 194: ok 29892 194: ok 29893 194: ok 29894 194: ok 29895 194: ok 29896 194: ok 29897 194: ok 29898 194: ok 29899 194: ok 29900 194: ok 29901 194: ok 29902 194: ok 29903 194: ok 29904 194: ok 29905 194: ok 29906 194: ok 29907 194: ok 29908 194: ok 29909 194: ok 29910 194: ok 29911 194: ok 29912 194: ok 29913 194: ok 29914 194: ok 29915 194: ok 29916 194: ok 29917 194: ok 29918 194: ok 29919 194: ok 29920 194: ok 29921 194: ok 29922 194: ok 29923 194: ok 29924 194: ok 29925 194: ok 29926 194: ok 29927 194: ok 29928 194: ok 29929 194: ok 29930 194: ok 29931 194: ok 29932 194: ok 29933 194: ok 29934 194: ok 29935 194: ok 29936 194: ok 29937 194: ok 29938 194: ok 29939 194: ok 29940 194: ok 29941 194: ok 29942 194: ok 29943 194: ok 29944 194: ok 29945 194: ok 29946 194: ok 29947 194: ok 29948 194: ok 29949 194: ok 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ok 31377 194: ok 31378 194: ok 31379 194: ok 31380 194: ok 31381 194: ok 31382 194: ok 31383 194: ok 31384 194: ok 31385 194: ok 31386 194: ok 31387 194: ok 31388 194: ok 31389 194: ok 31390 194: ok 31391 194: ok 31392 194: ok 31393 194: ok 31394 194: ok 31395 194: ok 31396 194: ok 31397 194: ok 31398 194: ok 31399 194: ok 31400 194: ok 31401 194: ok 31402 194: ok 31403 194: ok 31404 194: ok 31405 194: ok 31406 194: ok 31407 194: ok 31408 194: ok 31409 194: ok 31410 194: ok 31411 194: ok 31412 194: ok 31413 194: ok 31414 194: ok 31415 194: ok 31416 194: ok 31417 194: ok 31418 194: ok 31419 194: ok 31420 194: ok 31421 194: ok 31422 194: ok 31423 194: ok 31424 194: ok 31425 194: ok 31426 194: ok 31427 194: ok 31428 194: ok 31429 194: ok 31430 194: ok 31431 194: ok 31432 194: ok 31433 194: ok 31434 194: ok 31435 194: ok 31436 194: ok 31437 194: ok 31438 194: ok 31439 194: ok 31440 194: ok 31441 194: ok 31442 194: ok 31443 194: ok 31444 194: ok 31445 194: ok 31446 194: ok 31447 194: ok 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ok 31591 194: ok 31592 194: ok 31593 194: ok 31594 194: ok 31595 194: ok 31596 194: ok 31597 194: ok 31598 194: ok 31599 194: ok 31600 194: ok 31601 194: ok 31602 194: ok 31603 194: ok 31604 194: ok 31605 194: ok 31606 194: ok 31607 194: ok 31608 194: ok 31609 194: ok 31610 194: ok 31611 194: ok 31612 194: ok 31613 194: ok 31614 194: ok 31615 194: ok 31616 194: ok 31617 194: ok 31618 194: ok 31619 194: ok 31620 194: ok 31621 194: ok 31622 194: ok 31623 194: ok 31624 194: ok 31625 194: ok 31626 194: ok 31627 194: ok 31628 194: ok 31629 194: ok 31630 194: ok 31631 194: ok 31632 194: ok 31633 194: ok 31634 194: ok 31635 194: ok 31636 194: ok 31637 194: ok 31638 194: ok 31639 194: ok 31640 194: ok 31641 194: ok 31642 194: ok 31643 194: ok 31644 194: ok 31645 194: ok 31646 194: ok 31647 194: ok 31648 194: ok 31649 194: ok 31650 194: ok 31651 194: ok 31652 194: ok 31653 194: ok 31654 194: ok 31655 194: ok 31656 194: ok 31657 194: ok 31658 194: ok 31659 194: ok 31660 194: ok 31661 194: ok 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ok 32875 194: ok 32876 194: ok 32877 194: ok 32878 194: ok 32879 194: ok 32880 194: ok 32881 194: ok 32882 194: ok 32883 194: ok 32884 194: ok 32885 194: ok 32886 194: ok 32887 194: ok 32888 194: ok 32889 194: ok 32890 194: ok 32891 194: ok 32892 194: ok 32893 194: ok 32894 194: ok 32895 194: ok 32896 194: ok 32897 194: ok 32898 194: ok 32899 194: ok 32900 194: ok 32901 194: ok 32902 194: ok 32903 194: ok 32904 194: ok 32905 194: ok 32906 194: ok 32907 194: ok 32908 194: ok 32909 194: ok 32910 194: ok 32911 194: ok 32912 194: ok 32913 194: ok 32914 194: ok 32915 194: ok 32916 194: ok 32917 194: ok 32918 194: ok 32919 194: ok 32920 194: ok 32921 194: ok 32922 194: ok 32923 194: ok 32924 194: ok 32925 194: ok 32926 194: ok 32927 194: ok 32928 194: ok 32929 194: ok 32930 194: ok 32931 194: ok 32932 194: ok 32933 194: ok 32934 194: ok 32935 194: ok 32936 194: ok 32937 194: ok 32938 194: ok 32939 194: ok 32940 194: ok 32941 194: ok 32942 194: ok 32943 194: ok 32944 194: ok 32945 194: ok 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ok 33731 194: ok 33732 194: ok 33733 194: ok 33734 194: ok 33735 194: ok 33736 194: ok 33737 194: ok 33738 194: ok 33739 194: ok 33740 194: ok 33741 194: ok 33742 194: ok 33743 194: ok 33744 194: ok 33745 194: ok 33746 194: ok 33747 194: ok 33748 194: ok 33749 194: ok 33750 194: ok 33751 194: ok 33752 194: ok 33753 194: ok 33754 194: ok 33755 194: ok 33756 194: ok 33757 194: ok 33758 194: ok 33759 194: ok 33760 194: ok 33761 194: ok 33762 194: ok 33763 194: ok 33764 194: ok 33765 194: ok 33766 194: ok 33767 194: ok 33768 194: ok 33769 194: ok 33770 194: ok 33771 194: ok 33772 194: ok 33773 194: ok 33774 194: ok 33775 194: ok 33776 194: ok 33777 194: ok 33778 194: ok 33779 194: ok 33780 194: ok 33781 194: ok 33782 194: ok 33783 194: ok 33784 194: ok 33785 194: ok 33786 194: ok 33787 194: ok 33788 194: ok 33789 194: ok 33790 194: ok 33791 194: ok 33792 194: ok 33793 194: ok 33794 194: ok 33795 194: ok 33796 194: ok 33797 194: ok 33798 194: ok 33799 194: ok 33800 194: ok 33801 194: ok 33802 194: ok 33803 194: ok 33804 194: ok 33805 194: ok 33806 194: ok 33807 194: ok 33808 194: ok 33809 194: ok 33810 194: ok 33811 194: ok 33812 194: ok 33813 194: ok 33814 194: ok 33815 194: ok 33816 194: ok 33817 194: ok 33818 194: ok 33819 194: ok 33820 194: ok 33821 194: ok 33822 194: ok 33823 194: ok 33824 194: ok 33825 194: ok 33826 194: ok 33827 194: ok 33828 194: ok 33829 194: ok 33830 194: ok 33831 194: ok 33832 194: ok 33833 194: ok 33834 194: ok 33835 194: ok 33836 194: ok 33837 194: ok 33838 194: ok 33839 194: ok 33840 194: ok 33841 194: ok 33842 194: ok 33843 194: ok 33844 194: ok 33845 194: ok 33846 194: ok 33847 194: ok 33848 194: ok 33849 194: ok 33850 194: ok 33851 194: ok 33852 194: ok 33853 194: ok 33854 194: ok 33855 194: ok 33856 194: ok 33857 194: ok 33858 194: ok 33859 194: ok 33860 194: ok 33861 194: ok 33862 194: ok 33863 194: ok 33864 194: ok 33865 194: ok 33866 194: ok 33867 194: ok 33868 194: ok 33869 194: ok 33870 194: ok 33871 194: ok 33872 194: ok 33873 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ok 33945 194: ok 33946 194: ok 33947 194: ok 33948 194: ok 33949 194: ok 33950 194: ok 33951 194: ok 33952 194: ok 33953 194: ok 33954 194: ok 33955 194: ok 33956 194: ok 33957 194: ok 33958 194: ok 33959 194: ok 33960 194: ok 33961 194: ok 33962 194: ok 33963 194: ok 33964 194: ok 33965 194: ok 33966 194: ok 33967 194: ok 33968 194: ok 33969 194: ok 33970 194: ok 33971 194: ok 33972 194: ok 33973 194: ok 33974 194: ok 33975 194: ok 33976 194: ok 33977 194: ok 33978 194: ok 33979 194: ok 33980 194: ok 33981 194: ok 33982 194: ok 33983 194: ok 33984 194: ok 33985 194: ok 33986 194: ok 33987 194: ok 33988 194: ok 33989 194: ok 33990 194: ok 33991 194: ok 33992 194: ok 33993 194: ok 33994 194: ok 33995 194: ok 33996 194: ok 33997 194: ok 33998 194: ok 33999 194: ok 34000 194: ok 34001 194: ok 34002 194: ok 34003 194: ok 34004 194: ok 34005 194: ok 34006 194: ok 34007 194: ok 34008 194: ok 34009 194: ok 34010 194: ok 34011 194: ok 34012 194: ok 34013 194: ok 34014 194: ok 34015 194: ok 34016 194: ok 34017 194: ok 34018 194: ok 34019 194: ok 34020 194: ok 34021 194: ok 34022 194: ok 34023 194: ok 34024 194: ok 34025 194: ok 34026 194: ok 34027 194: ok 34028 194: ok 34029 194: ok 34030 194: ok 34031 194: ok 34032 194: ok 34033 194: ok 34034 194: ok 34035 194: ok 34036 194: ok 34037 194: ok 34038 194: ok 34039 194: ok 34040 194: ok 34041 194: ok 34042 194: ok 34043 194: ok 34044 194: ok 34045 194: ok 34046 194: ok 34047 194: ok 34048 194: ok 34049 194: ok 34050 194: ok 34051 194: ok 34052 194: ok 34053 194: ok 34054 194: ok 34055 194: ok 34056 194: ok 34057 194: ok 34058 194: ok 34059 194: ok 34060 194: ok 34061 194: ok 34062 194: ok 34063 194: ok 34064 194: ok 34065 194: ok 34066 194: ok 34067 194: ok 34068 194: ok 34069 194: ok 34070 194: ok 34071 194: ok 34072 194: ok 34073 194: ok 34074 194: ok 34075 194: ok 34076 194: ok 34077 194: ok 34078 194: ok 34079 194: ok 34080 194: ok 34081 194: ok 34082 194: ok 34083 194: ok 34084 194: ok 34085 194: ok 34086 194: ok 34087 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ok 34159 194: ok 34160 194: ok 34161 194: ok 34162 194: ok 34163 194: ok 34164 194: ok 34165 194: ok 34166 194: ok 34167 194: ok 34168 194: ok 34169 194: ok 34170 194: ok 34171 194: ok 34172 194: ok 34173 194: ok 34174 194: ok 34175 194: ok 34176 194: ok 34177 194: ok 34178 194: ok 34179 194: ok 34180 194: ok 34181 194: ok 34182 194: ok 34183 194: ok 34184 194: ok 34185 194: ok 34186 194: ok 34187 194: ok 34188 194: ok 34189 194: ok 34190 194: ok 34191 194: ok 34192 194: ok 34193 194: ok 34194 194: ok 34195 194: ok 34196 194: ok 34197 194: ok 34198 194: ok 34199 194: ok 34200 194: ok 34201 194: ok 34202 194: ok 34203 194: ok 34204 194: ok 34205 194: ok 34206 194: ok 34207 194: ok 34208 194: ok 34209 194: ok 34210 194: ok 34211 194: ok 34212 194: ok 34213 194: ok 34214 194: ok 34215 194: ok 34216 194: ok 34217 194: ok 34218 194: ok 34219 194: ok 34220 194: ok 34221 194: ok 34222 194: ok 34223 194: ok 34224 194: ok 34225 194: ok 34226 194: ok 34227 194: ok 34228 194: ok 34229 194: ok 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34444 194: ok 34445 194: ok 34446 194: ok 34447 194: ok 34448 194: ok 34449 194: ok 34450 194: ok 34451 194: ok 34452 194: ok 34453 194: ok 34454 194: ok 34455 194: ok 34456 194: ok 34457 194: ok 34458 194: ok 34459 194: ok 34460 194: ok 34461 194: ok 34462 194: ok 34463 194: ok 34464 194: ok 34465 194: ok 34466 194: ok 34467 194: ok 34468 194: ok 34469 194: ok 34470 194: ok 34471 194: ok 34472 194: ok 34473 194: ok 34474 194: ok 34475 194: ok 34476 194: ok 34477 194: ok 34478 194: ok 34479 194: ok 34480 194: ok 34481 194: ok 34482 194: ok 34483 194: ok 34484 194: ok 34485 194: ok 34486 194: ok 34487 194: ok 34488 194: ok 34489 194: ok 34490 194: ok 34491 194: ok 34492 194: ok 34493 194: ok 34494 194: ok 34495 194: ok 34496 194: ok 34497 194: ok 34498 194: ok 34499 194: ok 34500 194: ok 34501 194: ok 34502 194: ok 34503 194: ok 34504 194: ok 34505 194: ok 34506 194: ok 34507 194: ok 34508 194: ok 34509 194: ok 34510 194: ok 34511 194: ok 34512 194: ok 34513 194: ok 34514 194: ok 34515 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34872 194: ok 34873 194: ok 34874 194: ok 34875 194: ok 34876 194: ok 34877 194: ok 34878 194: ok 34879 194: ok 34880 194: ok 34881 194: ok 34882 194: ok 34883 194: ok 34884 194: ok 34885 194: ok 34886 194: ok 34887 194: ok 34888 194: ok 34889 194: ok 34890 194: ok 34891 194: ok 34892 194: ok 34893 194: ok 34894 194: ok 34895 194: ok 34896 194: ok 34897 194: ok 34898 194: ok 34899 194: ok 34900 194: ok 34901 194: ok 34902 194: ok 34903 194: ok 34904 194: ok 34905 194: ok 34906 194: ok 34907 194: ok 34908 194: ok 34909 194: ok 34910 194: ok 34911 194: ok 34912 194: ok 34913 194: ok 34914 194: ok 34915 194: ok 34916 194: ok 34917 194: ok 34918 194: ok 34919 194: ok 34920 194: ok 34921 194: ok 34922 194: ok 34923 194: ok 34924 194: ok 34925 194: ok 34926 194: ok 34927 194: ok 34928 194: ok 34929 194: ok 34930 194: ok 34931 194: ok 34932 194: ok 34933 194: ok 34934 194: ok 34935 194: ok 34936 194: ok 34937 194: ok 34938 194: ok 34939 194: ok 34940 194: ok 34941 194: ok 34942 194: ok 34943 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35514 194: ok 35515 194: ok 35516 194: ok 35517 194: ok 35518 194: ok 35519 194: ok 35520 194: ok 35521 194: ok 35522 194: ok 35523 194: ok 35524 194: ok 35525 194: ok 35526 194: ok 35527 194: ok 35528 194: ok 35529 194: ok 35530 194: ok 35531 194: ok 35532 194: ok 35533 194: ok 35534 194: ok 35535 194: ok 35536 194: ok 35537 194: ok 35538 194: ok 35539 194: ok 35540 194: ok 35541 194: ok 35542 194: ok 35543 194: ok 35544 194: ok 35545 194: ok 35546 194: ok 35547 194: ok 35548 194: ok 35549 194: ok 35550 194: ok 35551 194: ok 35552 194: ok 35553 194: ok 35554 194: ok 35555 194: ok 35556 194: ok 35557 194: ok 35558 194: ok 35559 194: ok 35560 194: ok 35561 194: ok 35562 194: ok 35563 194: ok 35564 194: ok 35565 194: ok 35566 194: ok 35567 194: ok 35568 194: ok 35569 194: ok 35570 194: ok 35571 194: ok 35572 194: ok 35573 194: ok 35574 194: ok 35575 194: ok 35576 194: ok 35577 194: ok 35578 194: ok 35579 194: ok 35580 194: ok 35581 194: ok 35582 194: ok 35583 194: ok 35584 194: ok 35585 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ok 35657 194: ok 35658 194: ok 35659 194: ok 35660 194: ok 35661 194: ok 35662 194: ok 35663 194: ok 35664 194: ok 35665 194: ok 35666 194: ok 35667 194: ok 35668 194: ok 35669 194: ok 35670 194: ok 35671 194: ok 35672 194: ok 35673 194: ok 35674 194: ok 35675 194: ok 35676 194: ok 35677 194: ok 35678 194: ok 35679 194: ok 35680 194: ok 35681 194: ok 35682 194: ok 35683 194: ok 35684 194: ok 35685 194: ok 35686 194: ok 35687 194: ok 35688 194: ok 35689 194: ok 35690 194: ok 35691 194: ok 35692 194: ok 35693 194: ok 35694 194: ok 35695 194: ok 35696 194: ok 35697 194: ok 35698 194: ok 35699 194: ok 35700 194: ok 35701 194: ok 35702 194: ok 35703 194: ok 35704 194: ok 35705 194: ok 35706 194: ok 35707 194: ok 35708 194: ok 35709 194: ok 35710 194: ok 35711 194: ok 35712 194: ok 35713 194: ok 35714 194: ok 35715 194: ok 35716 194: ok 35717 194: ok 35718 194: ok 35719 194: ok 35720 194: ok 35721 194: ok 35722 194: ok 35723 194: ok 35724 194: ok 35725 194: ok 35726 194: ok 35727 194: ok 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ok 35871 194: ok 35872 194: ok 35873 194: ok 35874 194: ok 35875 194: ok 35876 194: ok 35877 194: ok 35878 194: ok 35879 194: ok 35880 194: ok 35881 194: ok 35882 194: ok 35883 194: ok 35884 194: ok 35885 194: ok 35886 194: ok 35887 194: ok 35888 194: ok 35889 194: ok 35890 194: ok 35891 194: ok 35892 194: ok 35893 194: ok 35894 194: ok 35895 194: ok 35896 194: ok 35897 194: ok 35898 194: ok 35899 194: ok 35900 194: ok 35901 194: ok 35902 194: ok 35903 194: ok 35904 194: ok 35905 194: ok 35906 194: ok 35907 194: ok 35908 194: ok 35909 194: ok 35910 194: ok 35911 194: ok 35912 194: ok 35913 194: ok 35914 194: ok 35915 194: ok 35916 194: ok 35917 194: ok 35918 194: ok 35919 194: ok 35920 194: ok 35921 194: ok 35922 194: ok 35923 194: ok 35924 194: ok 35925 194: ok 35926 194: ok 35927 194: ok 35928 194: ok 35929 194: ok 35930 194: ok 35931 194: ok 35932 194: ok 35933 194: ok 35934 194: ok 35935 194: ok 35936 194: ok 35937 194: ok 35938 194: ok 35939 194: ok 35940 194: ok 35941 194: ok 35942 194: ok 35943 194: ok 35944 194: ok 35945 194: ok 35946 194: ok 35947 194: ok 35948 194: ok 35949 194: ok 35950 194: ok 35951 194: ok 35952 194: ok 35953 194: ok 35954 194: ok 35955 194: ok 35956 194: ok 35957 194: ok 35958 194: ok 35959 194: ok 35960 194: ok 35961 194: ok 35962 194: ok 35963 194: ok 35964 194: ok 35965 194: ok 35966 194: ok 35967 194: ok 35968 194: ok 35969 194: ok 35970 194: ok 35971 194: ok 35972 194: ok 35973 194: ok 35974 194: ok 35975 194: ok 35976 194: ok 35977 194: ok 35978 194: ok 35979 194: ok 35980 194: ok 35981 194: ok 35982 194: ok 35983 194: ok 35984 194: ok 35985 194: ok 35986 194: ok 35987 194: ok 35988 194: ok 35989 194: ok 35990 194: ok 35991 194: ok 35992 194: ok 35993 194: ok 35994 194: ok 35995 194: ok 35996 194: ok 35997 194: ok 35998 194: ok 35999 194: ok 36000 194: ok 36001 194: ok 36002 194: ok 36003 194: ok 36004 194: ok 36005 194: ok 36006 194: ok 36007 194: ok 36008 194: ok 36009 194: ok 36010 194: ok 36011 194: ok 36012 194: ok 36013 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ok 36085 194: ok 36086 194: ok 36087 194: ok 36088 194: ok 36089 194: ok 36090 194: ok 36091 194: ok 36092 194: ok 36093 194: ok 36094 194: ok 36095 194: ok 36096 194: ok 36097 194: ok 36098 194: ok 36099 194: ok 36100 194: ok 36101 194: ok 36102 194: ok 36103 194: ok 36104 194: ok 36105 194: ok 36106 194: ok 36107 194: ok 36108 194: ok 36109 194: ok 36110 194: ok 36111 194: ok 36112 194: ok 36113 194: ok 36114 194: ok 36115 194: ok 36116 194: ok 36117 194: ok 36118 194: ok 36119 194: ok 36120 194: ok 36121 194: ok 36122 194: ok 36123 194: ok 36124 194: ok 36125 194: ok 36126 194: ok 36127 194: ok 36128 194: ok 36129 194: ok 36130 194: ok 36131 194: ok 36132 194: ok 36133 194: ok 36134 194: ok 36135 194: ok 36136 194: ok 36137 194: ok 36138 194: ok 36139 194: ok 36140 194: ok 36141 194: ok 36142 194: ok 36143 194: ok 36144 194: ok 36145 194: ok 36146 194: ok 36147 194: ok 36148 194: ok 36149 194: ok 36150 194: ok 36151 194: ok 36152 194: ok 36153 194: ok 36154 194: ok 36155 194: ok 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ok 36299 194: ok 36300 194: ok 36301 194: ok 36302 194: ok 36303 194: ok 36304 194: ok 36305 194: ok 36306 194: ok 36307 194: ok 36308 194: ok 36309 194: ok 36310 194: ok 36311 194: ok 36312 194: ok 36313 194: ok 36314 194: ok 36315 194: ok 36316 194: ok 36317 194: ok 36318 194: ok 36319 194: ok 36320 194: ok 36321 194: ok 36322 194: ok 36323 194: ok 36324 194: ok 36325 194: ok 36326 194: ok 36327 194: ok 36328 194: ok 36329 194: ok 36330 194: ok 36331 194: ok 36332 194: ok 36333 194: ok 36334 194: ok 36335 194: ok 36336 194: ok 36337 194: ok 36338 194: ok 36339 194: ok 36340 194: ok 36341 194: ok 36342 194: ok 36343 194: ok 36344 194: ok 36345 194: ok 36346 194: ok 36347 194: ok 36348 194: ok 36349 194: ok 36350 194: ok 36351 194: ok 36352 194: ok 36353 194: ok 36354 194: ok 36355 194: ok 36356 194: ok 36357 194: ok 36358 194: ok 36359 194: ok 36360 194: ok 36361 194: ok 36362 194: ok 36363 194: ok 36364 194: ok 36365 194: ok 36366 194: ok 36367 194: ok 36368 194: ok 36369 194: ok 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ok 36513 194: ok 36514 194: ok 36515 194: ok 36516 194: ok 36517 194: ok 36518 194: ok 36519 194: ok 36520 194: ok 36521 194: ok 36522 194: ok 36523 194: ok 36524 194: ok 36525 194: ok 36526 194: ok 36527 194: ok 36528 194: ok 36529 194: ok 36530 194: ok 36531 194: ok 36532 194: ok 36533 194: ok 36534 194: ok 36535 194: ok 36536 194: ok 36537 194: ok 36538 194: ok 36539 194: ok 36540 194: ok 36541 194: ok 36542 194: ok 36543 194: ok 36544 194: ok 36545 194: ok 36546 194: ok 36547 194: ok 36548 194: ok 36549 194: ok 36550 194: ok 36551 194: ok 36552 194: ok 36553 194: ok 36554 194: ok 36555 194: ok 36556 194: ok 36557 194: ok 36558 194: ok 36559 194: ok 36560 194: ok 36561 194: ok 36562 194: ok 36563 194: ok 36564 194: ok 36565 194: ok 36566 194: ok 36567 194: ok 36568 194: ok 36569 194: ok 36570 194: ok 36571 194: ok 36572 194: ok 36573 194: ok 36574 194: ok 36575 194: ok 36576 194: ok 36577 194: ok 36578 194: ok 36579 194: ok 36580 194: ok 36581 194: ok 36582 194: ok 36583 194: ok 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ok 36727 194: ok 36728 194: ok 36729 194: ok 36730 194: ok 36731 194: ok 36732 194: ok 36733 194: ok 36734 194: ok 36735 194: ok 36736 194: ok 36737 194: ok 36738 194: ok 36739 194: ok 36740 194: ok 36741 194: ok 36742 194: ok 36743 194: ok 36744 194: ok 36745 194: ok 36746 194: ok 36747 194: ok 36748 194: ok 36749 194: ok 36750 194: ok 36751 194: ok 36752 194: ok 36753 194: ok 36754 194: ok 36755 194: ok 36756 194: ok 36757 194: ok 36758 194: ok 36759 194: ok 36760 194: ok 36761 194: ok 36762 194: ok 36763 194: ok 36764 194: ok 36765 194: ok 36766 194: ok 36767 194: ok 36768 194: ok 36769 194: ok 36770 194: ok 36771 194: ok 36772 194: ok 36773 194: ok 36774 194: ok 36775 194: ok 36776 194: ok 36777 194: ok 36778 194: ok 36779 194: ok 36780 194: ok 36781 194: ok 36782 194: ok 36783 194: ok 36784 194: ok 36785 194: ok 36786 194: ok 36787 194: ok 36788 194: ok 36789 194: ok 36790 194: ok 36791 194: ok 36792 194: ok 36793 194: ok 36794 194: ok 36795 194: ok 36796 194: ok 36797 194: ok 36798 194: ok 36799 194: ok 36800 194: ok 36801 194: ok 36802 194: ok 36803 194: ok 36804 194: ok 36805 194: ok 36806 194: ok 36807 194: ok 36808 194: ok 36809 194: ok 36810 194: ok 36811 194: ok 36812 194: ok 36813 194: ok 36814 194: ok 36815 194: ok 36816 194: ok 36817 194: ok 36818 194: ok 36819 194: ok 36820 194: ok 36821 194: ok 36822 194: ok 36823 194: ok 36824 194: ok 36825 194: ok 36826 194: ok 36827 194: ok 36828 194: ok 36829 194: ok 36830 194: ok 36831 194: ok 36832 194: ok 36833 194: ok 36834 194: ok 36835 194: ok 36836 194: ok 36837 194: ok 36838 194: ok 36839 194: ok 36840 194: ok 36841 194: ok 36842 194: ok 36843 194: ok 36844 194: ok 36845 194: ok 36846 194: ok 36847 194: ok 36848 194: ok 36849 194: ok 36850 194: ok 36851 194: ok 36852 194: ok 36853 194: ok 36854 194: ok 36855 194: ok 36856 194: ok 36857 194: ok 36858 194: ok 36859 194: ok 36860 194: ok 36861 194: ok 36862 194: ok 36863 194: ok 36864 194: ok 36865 194: ok 36866 194: ok 36867 194: ok 36868 194: ok 36869 194: ok 36870 194: ok 36871 194: ok 36872 194: ok 36873 194: ok 36874 194: ok 36875 194: ok 36876 194: ok 36877 194: ok 36878 194: ok 36879 194: ok 36880 194: ok 36881 194: ok 36882 194: ok 36883 194: ok 36884 194: ok 36885 194: ok 36886 194: ok 36887 194: ok 36888 194: ok 36889 194: ok 36890 194: ok 36891 194: ok 36892 194: ok 36893 194: ok 36894 194: ok 36895 194: ok 36896 194: ok 36897 194: ok 36898 194: ok 36899 194: ok 36900 194: ok 36901 194: ok 36902 194: ok 36903 194: ok 36904 194: ok 36905 194: ok 36906 194: ok 36907 194: ok 36908 194: ok 36909 194: ok 36910 194: ok 36911 194: ok 36912 194: ok 36913 194: ok 36914 194: ok 36915 194: ok 36916 194: ok 36917 194: ok 36918 194: ok 36919 194: ok 36920 194: ok 36921 194: ok 36922 194: ok 36923 194: ok 36924 194: ok 36925 194: ok 36926 194: ok 36927 194: ok 36928 194: ok 36929 194: ok 36930 194: ok 36931 194: ok 36932 194: ok 36933 194: ok 36934 194: ok 36935 194: ok 36936 194: ok 36937 194: ok 36938 194: ok 36939 194: ok 36940 194: ok 36941 194: ok 36942 194: ok 36943 194: ok 36944 194: ok 36945 194: ok 36946 194: ok 36947 194: ok 36948 194: ok 36949 194: ok 36950 194: ok 36951 194: ok 36952 194: ok 36953 194: ok 36954 194: ok 36955 194: ok 36956 194: ok 36957 194: ok 36958 194: ok 36959 194: ok 36960 194: ok 36961 194: ok 36962 194: ok 36963 194: ok 36964 194: ok 36965 194: ok 36966 194: ok 36967 194: ok 36968 194: ok 36969 194: ok 36970 194: ok 36971 194: ok 36972 194: ok 36973 194: ok 36974 194: ok 36975 194: ok 36976 194: ok 36977 194: ok 36978 194: ok 36979 194: ok 36980 194: ok 36981 194: ok 36982 194: ok 36983 194: ok 36984 194: ok 36985 194: ok 36986 194: ok 36987 194: ok 36988 194: ok 36989 194: ok 36990 194: ok 36991 194: ok 36992 194: ok 36993 194: ok 36994 194: ok 36995 194: ok 36996 194: ok 36997 194: ok 36998 194: ok 36999 194: ok 37000 194: ok 37001 194: ok 37002 194: ok 37003 194: ok 37004 194: ok 37005 194: ok 37006 194: ok 37007 194: ok 37008 194: ok 37009 194: ok 37010 194: ok 37011 194: ok 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ok 37155 194: ok 37156 194: ok 37157 194: ok 37158 194: ok 37159 194: ok 37160 194: ok 37161 194: ok 37162 194: ok 37163 194: ok 37164 194: ok 37165 194: ok 37166 194: ok 37167 194: ok 37168 194: ok 37169 194: ok 37170 194: ok 37171 194: ok 37172 194: ok 37173 194: ok 37174 194: ok 37175 194: ok 37176 194: ok 37177 194: ok 37178 194: ok 37179 194: ok 37180 194: ok 37181 194: ok 37182 194: ok 37183 194: ok 37184 194: ok 37185 194: ok 37186 194: ok 37187 194: ok 37188 194: ok 37189 194: ok 37190 194: ok 37191 194: ok 37192 194: ok 37193 194: ok 37194 194: ok 37195 194: ok 37196 194: ok 37197 194: ok 37198 194: ok 37199 194: ok 37200 194: ok 37201 194: ok 37202 194: ok 37203 194: ok 37204 194: ok 37205 194: ok 37206 194: ok 37207 194: ok 37208 194: ok 37209 194: ok 37210 194: ok 37211 194: ok 37212 194: ok 37213 194: ok 37214 194: ok 37215 194: ok 37216 194: ok 37217 194: ok 37218 194: ok 37219 194: ok 37220 194: ok 37221 194: ok 37222 194: ok 37223 194: ok 37224 194: ok 37225 194: ok 37226 194: ok 37227 194: ok 37228 194: ok 37229 194: ok 37230 194: ok 37231 194: ok 37232 194: ok 37233 194: ok 37234 194: ok 37235 194: ok 37236 194: ok 37237 194: ok 37238 194: ok 37239 194: ok 37240 194: ok 37241 194: ok 37242 194: ok 37243 194: ok 37244 194: ok 37245 194: ok 37246 194: ok 37247 194: ok 37248 194: ok 37249 194: ok 37250 194: ok 37251 194: ok 37252 194: ok 37253 194: ok 37254 194: ok 37255 194: ok 37256 194: ok 37257 194: ok 37258 194: ok 37259 194: ok 37260 194: ok 37261 194: ok 37262 194: ok 37263 194: ok 37264 194: ok 37265 194: ok 37266 194: ok 37267 194: ok 37268 194: ok 37269 194: ok 37270 194: ok 37271 194: ok 37272 194: ok 37273 194: ok 37274 194: ok 37275 194: ok 37276 194: ok 37277 194: ok 37278 194: ok 37279 194: ok 37280 194: ok 37281 194: ok 37282 194: ok 37283 194: ok 37284 194: ok 37285 194: ok 37286 194: ok 37287 194: ok 37288 194: ok 37289 194: ok 37290 194: ok 37291 194: ok 37292 194: ok 37293 194: ok 37294 194: ok 37295 194: ok 37296 194: ok 37297 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ok 37797 194: ok 37798 194: ok 37799 194: ok 37800 194: ok 37801 194: ok 37802 194: ok 37803 194: ok 37804 194: ok 37805 194: ok 37806 194: ok 37807 194: ok 37808 194: ok 37809 194: ok 37810 194: ok 37811 194: ok 37812 194: ok 37813 194: ok 37814 194: ok 37815 194: ok 37816 194: ok 37817 194: ok 37818 194: ok 37819 194: ok 37820 194: ok 37821 194: ok 37822 194: ok 37823 194: ok 37824 194: ok 37825 194: ok 37826 194: ok 37827 194: ok 37828 194: ok 37829 194: ok 37830 194: ok 37831 194: ok 37832 194: ok 37833 194: ok 37834 194: ok 37835 194: ok 37836 194: ok 37837 194: ok 37838 194: ok 37839 194: ok 37840 194: ok 37841 194: ok 37842 194: ok 37843 194: ok 37844 194: ok 37845 194: ok 37846 194: ok 37847 194: ok 37848 194: ok 37849 194: ok 37850 194: ok 37851 194: ok 37852 194: ok 37853 194: ok 37854 194: ok 37855 194: ok 37856 194: ok 37857 194: ok 37858 194: ok 37859 194: ok 37860 194: ok 37861 194: ok 37862 194: ok 37863 194: ok 37864 194: ok 37865 194: ok 37866 194: ok 37867 194: ok 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194: ok 37940 194: ok 37941 194: ok 37942 194: ok 37943 194: ok 37944 194: ok 37945 194: ok 37946 194: ok 37947 194: ok 37948 194: ok 37949 194: ok 37950 194: ok 37951 194: ok 37952 194: ok 37953 194: ok 37954 194: ok 37955 194: ok 37956 194: ok 37957 194: ok 37958 194: ok 37959 194: ok 37960 194: ok 37961 194: ok 37962 194: ok 37963 194: ok 37964 194: ok 37965 194: ok 37966 194: ok 37967 194: ok 37968 194: ok 37969 194: ok 37970 194: ok 37971 194: ok 37972 194: ok 37973 194: ok 37974 194: ok 37975 194: ok 37976 194: ok 37977 194: ok 37978 194: ok 37979 194: ok 37980 194: ok 37981 194: ok 37982 194: ok 37983 194: ok 37984 194: ok 37985 194: ok 37986 194: ok 37987 194: ok 37988 194: ok 37989 194: ok 37990 194: ok 37991 194: ok 37992 194: ok 37993 194: ok 37994 194: ok 37995 194: ok 37996 194: ok 37997 194: ok 37998 194: ok 37999 194: ok 38000 194: ok 38001 194: ok 38002 194: ok 38003 194: ok 38004 194: ok 38005 194: ok 38006 194: ok 38007 194: ok 38008 194: ok 38009 194: ok 38010 194: ok 38011 194: ok 38012 194: ok 38013 194: ok 38014 194: ok 38015 194: ok 38016 194: ok 38017 194: ok 38018 194: ok 38019 194: ok 38020 194: ok 38021 194: ok 38022 194: ok 38023 194: ok 38024 194: ok 38025 194: ok 38026 194: ok 38027 194: ok 38028 194: ok 38029 194: ok 38030 194: ok 38031 194: ok 38032 194: ok 38033 194: ok 38034 194: ok 38035 194: ok 38036 194: ok 38037 194: ok 38038 194: ok 38039 194: ok 38040 194: ok 38041 194: ok 38042 194: ok 38043 194: ok 38044 194: ok 38045 194: ok 38046 194: ok 38047 194: ok 38048 194: ok 38049 194: ok 38050 194: ok 38051 194: ok 38052 194: ok 38053 194: ok 38054 194: ok 38055 194: ok 38056 194: ok 38057 194: ok 38058 194: ok 38059 194: ok 38060 194: ok 38061 194: ok 38062 194: ok 38063 194: ok 38064 194: ok 38065 194: ok 38066 194: ok 38067 194: ok 38068 194: ok 38069 194: ok 38070 194: ok 38071 194: ok 38072 194: ok 38073 194: ok 38074 194: ok 38075 194: ok 38076 194: ok 38077 194: ok 38078 194: ok 38079 194: ok 38080 194: ok 38081 194: ok 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194: ok 38154 194: ok 38155 194: ok 38156 194: ok 38157 194: ok 38158 194: ok 38159 194: ok 38160 194: ok 38161 194: ok 38162 194: ok 38163 194: ok 38164 194: ok 38165 194: ok 38166 194: ok 38167 194: ok 38168 194: ok 38169 194: ok 38170 194: ok 38171 194: ok 38172 194: ok 38173 194: ok 38174 194: ok 38175 194: ok 38176 194: ok 38177 194: ok 38178 194: ok 38179 194: ok 38180 194: ok 38181 194: ok 38182 194: ok 38183 194: ok 38184 194: ok 38185 194: ok 38186 194: ok 38187 194: ok 38188 194: ok 38189 194: ok 38190 194: ok 38191 194: ok 38192 194: ok 38193 194: ok 38194 194: ok 38195 194: ok 38196 194: ok 38197 194: ok 38198 194: ok 38199 194: ok 38200 194: ok 38201 194: ok 38202 194: ok 38203 194: ok 38204 194: ok 38205 194: ok 38206 194: ok 38207 194: ok 38208 194: ok 38209 194: ok 38210 194: ok 38211 194: ok 38212 194: ok 38213 194: ok 38214 194: ok 38215 194: ok 38216 194: ok 38217 194: ok 38218 194: ok 38219 194: ok 38220 194: ok 38221 194: ok 38222 194: ok 38223 194: ok 38224 194: ok 38225 194: ok 38226 194: ok 38227 194: ok 38228 194: ok 38229 194: ok 38230 194: ok 38231 194: ok 38232 194: ok 38233 194: ok 38234 194: ok 38235 194: ok 38236 194: ok 38237 194: ok 38238 194: ok 38239 194: ok 38240 194: ok 38241 194: ok 38242 194: ok 38243 194: ok 38244 194: ok 38245 194: ok 38246 194: ok 38247 194: ok 38248 194: ok 38249 194: ok 38250 194: ok 38251 194: ok 38252 194: ok 38253 194: ok 38254 194: ok 38255 194: ok 38256 194: ok 38257 194: ok 38258 194: ok 38259 194: ok 38260 194: ok 38261 194: ok 38262 194: ok 38263 194: ok 38264 194: ok 38265 194: ok 38266 194: ok 38267 194: ok 38268 194: ok 38269 194: ok 38270 194: ok 38271 194: ok 38272 194: ok 38273 194: ok 38274 194: ok 38275 194: ok 38276 194: ok 38277 194: ok 38278 194: ok 38279 194: ok 38280 194: ok 38281 194: ok 38282 194: ok 38283 194: ok 38284 194: ok 38285 194: ok 38286 194: ok 38287 194: ok 38288 194: ok 38289 194: ok 38290 194: ok 38291 194: ok 38292 194: ok 38293 194: ok 38294 194: ok 38295 194: ok 38296 194: ok 38297 194: ok 38298 194: ok 38299 194: ok 38300 194: ok 38301 194: ok 38302 194: ok 38303 194: ok 38304 194: ok 38305 194: ok 38306 194: ok 38307 194: ok 38308 194: ok 38309 194: ok 38310 194: ok 38311 194: ok 38312 194: ok 38313 194: ok 38314 194: ok 38315 194: ok 38316 194: ok 38317 194: ok 38318 194: ok 38319 194: ok 38320 194: ok 38321 194: ok 38322 194: ok 38323 194: ok 38324 194: ok 38325 194: ok 38326 194: ok 38327 194: ok 38328 194: ok 38329 194: ok 38330 194: ok 38331 194: ok 38332 194: ok 38333 194: ok 38334 194: ok 38335 194: ok 38336 194: ok 38337 194: ok 38338 194: ok 38339 194: ok 38340 194: ok 38341 194: ok 38342 194: ok 38343 194: ok 38344 194: ok 38345 194: ok 38346 194: ok 38347 194: ok 38348 194: ok 38349 194: ok 38350 194: ok 38351 194: ok 38352 194: ok 38353 194: ok 38354 194: ok 38355 194: ok 38356 194: ok 38357 194: ok 38358 194: ok 38359 194: ok 38360 194: ok 38361 194: ok 38362 194: ok 38363 194: ok 38364 194: ok 38365 194: ok 38366 194: ok 38367 194: ok 38368 194: ok 38369 194: ok 38370 194: ok 38371 194: ok 38372 194: ok 38373 194: ok 38374 194: ok 38375 194: ok 38376 194: ok 38377 194: ok 38378 194: ok 38379 194: ok 38380 194: ok 38381 194: ok 38382 194: ok 38383 194: ok 38384 194: ok 38385 194: ok 38386 194: ok 38387 194: ok 38388 194: ok 38389 194: ok 38390 194: ok 38391 194: ok 38392 194: ok 38393 194: ok 38394 194: ok 38395 194: ok 38396 194: ok 38397 194: ok 38398 194: ok 38399 194: ok 38400 194: ok 38401 194: ok 38402 194: ok 38403 194: ok 38404 194: ok 38405 194: ok 38406 194: ok 38407 194: ok 38408 194: ok 38409 194: ok 38410 194: ok 38411 194: ok 38412 194: ok 38413 194: ok 38414 194: ok 38415 194: ok 38416 194: ok 38417 194: ok 38418 194: ok 38419 194: ok 38420 194: ok 38421 194: ok 38422 194: ok 38423 194: ok 38424 194: ok 38425 194: ok 38426 194: ok 38427 194: ok 38428 194: ok 38429 194: ok 38430 194: ok 38431 194: ok 38432 194: ok 38433 194: ok 38434 194: ok 38435 194: ok 38436 194: ok 38437 194: ok 38438 194: ok 38439 194: ok 38440 194: ok 38441 194: ok 38442 194: ok 38443 194: ok 38444 194: ok 38445 194: ok 38446 194: ok 38447 194: ok 38448 194: ok 38449 194: ok 38450 194: ok 38451 194: ok 38452 194: ok 38453 194: ok 38454 194: ok 38455 194: ok 38456 194: ok 38457 194: ok 38458 194: ok 38459 194: ok 38460 194: ok 38461 194: ok 38462 194: ok 38463 194: ok 38464 194: ok 38465 194: ok 38466 194: ok 38467 194: ok 38468 194: ok 38469 194: ok 38470 194: ok 38471 194: ok 38472 194: ok 38473 194: ok 38474 194: ok 38475 194: ok 38476 194: ok 38477 194: ok 38478 194: ok 38479 194: ok 38480 194: ok 38481 194: ok 38482 194: ok 38483 194: ok 38484 194: ok 38485 194: ok 38486 194: ok 38487 194: ok 38488 194: ok 38489 194: ok 38490 194: ok 38491 194: ok 38492 194: ok 38493 194: ok 38494 194: ok 38495 194: ok 38496 194: ok 38497 194: ok 38498 194: ok 38499 194: ok 38500 194: ok 38501 194: ok 38502 194: ok 38503 194: ok 38504 194: ok 38505 194: ok 38506 194: ok 38507 194: ok 38508 194: ok 38509 194: ok 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ok 39937 194: ok 39938 194: ok 39939 194: ok 39940 194: ok 39941 194: ok 39942 194: ok 39943 194: ok 39944 194: ok 39945 194: ok 39946 194: ok 39947 194: ok 39948 194: ok 39949 194: ok 39950 194: ok 39951 194: ok 39952 194: ok 39953 194: ok 39954 194: ok 39955 194: ok 39956 194: ok 39957 194: ok 39958 194: ok 39959 194: ok 39960 194: ok 39961 194: ok 39962 194: ok 39963 194: ok 39964 194: ok 39965 194: ok 39966 194: ok 39967 194: ok 39968 194: ok 39969 194: ok 39970 194: ok 39971 194: ok 39972 194: ok 39973 194: ok 39974 194: ok 39975 194: ok 39976 194: ok 39977 194: ok 39978 194: ok 39979 194: ok 39980 194: ok 39981 194: ok 39982 194: ok 39983 194: ok 39984 194: ok 39985 194: ok 39986 194: ok 39987 194: ok 39988 194: ok 39989 194: ok 39990 194: ok 39991 194: ok 39992 194: ok 39993 194: ok 39994 194: ok 39995 194: ok 39996 194: ok 39997 194: ok 39998 194: ok 39999 194: ok 40000 194: ok 40001 194: ok 40002 194: ok 40003 194: ok 40004 194: ok 40005 194: ok 40006 194: ok 40007 194: ok 40008 194: ok 40009 194: ok 40010 194: ok 40011 194: ok 40012 194: ok 40013 194: ok 40014 194: ok 40015 194: ok 40016 194: ok 40017 194: ok 40018 194: ok 40019 194: ok 40020 194: ok 40021 194: ok 40022 194: ok 40023 194: ok 40024 194: ok 40025 194: ok 40026 194: ok 40027 194: ok 40028 194: ok 40029 194: ok 40030 194: ok 40031 194: ok 40032 194: ok 40033 194: ok 40034 194: ok 40035 194: ok 40036 194: ok 40037 194: ok 40038 194: ok 40039 194: ok 40040 194: ok 40041 194: ok 40042 194: ok 40043 194: ok 40044 194: ok 40045 194: ok 40046 194: ok 40047 194: ok 40048 194: ok 40049 194: ok 40050 194: ok 40051 194: ok 40052 194: ok 40053 194: ok 40054 194: ok 40055 194: ok 40056 194: ok 40057 194: ok 40058 194: ok 40059 194: ok 40060 194: ok 40061 194: ok 40062 194: ok 40063 194: ok 40064 194: ok 40065 194: ok 40066 194: ok 40067 194: ok 40068 194: ok 40069 194: ok 40070 194: ok 40071 194: ok 40072 194: ok 40073 194: ok 40074 194: ok 40075 194: ok 40076 194: ok 40077 194: ok 40078 194: ok 40079 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ok 40151 194: ok 40152 194: ok 40153 194: ok 40154 194: ok 40155 194: ok 40156 194: ok 40157 194: ok 40158 194: ok 40159 194: ok 40160 194: ok 40161 194: ok 40162 194: ok 40163 194: ok 40164 194: ok 40165 194: ok 40166 194: ok 40167 194: ok 40168 194: ok 40169 194: ok 40170 194: ok 40171 194: ok 40172 194: ok 40173 194: ok 40174 194: ok 40175 194: ok 40176 194: ok 40177 194: ok 40178 194: ok 40179 194: ok 40180 194: ok 40181 194: ok 40182 194: ok 40183 194: ok 40184 194: ok 40185 194: ok 40186 194: ok 40187 194: ok 40188 194: ok 40189 194: ok 40190 194: ok 40191 194: ok 40192 194: ok 40193 194: ok 40194 194: ok 40195 194: ok 40196 194: ok 40197 194: ok 40198 194: ok 40199 194: ok 40200 194: ok 40201 194: ok 40202 194: ok 40203 194: ok 40204 194: ok 40205 194: ok 40206 194: ok 40207 194: ok 40208 194: ok 40209 194: ok 40210 194: ok 40211 194: ok 40212 194: ok 40213 194: ok 40214 194: ok 40215 194: ok 40216 194: ok 40217 194: ok 40218 194: ok 40219 194: ok 40220 194: ok 40221 194: ok 40222 194: ok 40223 194: ok 40224 194: ok 40225 194: ok 40226 194: ok 40227 194: ok 40228 194: ok 40229 194: ok 40230 194: ok 40231 194: ok 40232 194: ok 40233 194: ok 40234 194: ok 40235 194: ok 40236 194: ok 40237 194: ok 40238 194: ok 40239 194: ok 40240 194: ok 40241 194: ok 40242 194: ok 40243 194: ok 40244 194: ok 40245 194: ok 40246 194: ok 40247 194: ok 40248 194: ok 40249 194: ok 40250 194: ok 40251 194: ok 40252 194: ok 40253 194: ok 40254 194: ok 40255 194: ok 40256 194: ok 40257 194: ok 40258 194: ok 40259 194: ok 40260 194: ok 40261 194: ok 40262 194: ok 40263 194: ok 40264 194: ok 40265 194: ok 40266 194: ok 40267 194: ok 40268 194: ok 40269 194: ok 40270 194: ok 40271 194: ok 40272 194: ok 40273 194: ok 40274 194: ok 40275 194: ok 40276 194: ok 40277 194: ok 40278 194: ok 40279 194: ok 40280 194: ok 40281 194: ok 40282 194: ok 40283 194: ok 40284 194: ok 40285 194: ok 40286 194: ok 40287 194: ok 40288 194: ok 40289 194: ok 40290 194: ok 40291 194: ok 40292 194: ok 40293 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ok 40365 194: ok 40366 194: ok 40367 194: ok 40368 194: ok 40369 194: ok 40370 194: ok 40371 194: ok 40372 194: ok 40373 194: ok 40374 194: ok 40375 194: ok 40376 194: ok 40377 194: ok 40378 194: ok 40379 194: ok 40380 194: ok 40381 194: ok 40382 194: ok 40383 194: ok 40384 194: ok 40385 194: ok 40386 194: ok 40387 194: ok 40388 194: ok 40389 194: ok 40390 194: ok 40391 194: ok 40392 194: ok 40393 194: ok 40394 194: ok 40395 194: ok 40396 194: ok 40397 194: ok 40398 194: ok 40399 194: ok 40400 194: ok 40401 194: ok 40402 194: ok 40403 194: ok 40404 194: ok 40405 194: ok 40406 194: ok 40407 194: ok 40408 194: ok 40409 194: ok 40410 194: ok 40411 194: ok 40412 194: ok 40413 194: ok 40414 194: ok 40415 194: ok 40416 194: ok 40417 194: ok 40418 194: ok 40419 194: ok 40420 194: ok 40421 194: ok 40422 194: ok 40423 194: ok 40424 194: ok 40425 194: ok 40426 194: ok 40427 194: ok 40428 194: ok 40429 194: ok 40430 194: ok 40431 194: ok 40432 194: ok 40433 194: ok 40434 194: ok 40435 194: ok 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ok 40579 194: ok 40580 194: ok 40581 194: ok 40582 194: ok 40583 194: ok 40584 194: ok 40585 194: ok 40586 194: ok 40587 194: ok 40588 194: ok 40589 194: ok 40590 194: ok 40591 194: ok 40592 194: ok 40593 194: ok 40594 194: ok 40595 194: ok 40596 194: ok 40597 194: ok 40598 194: ok 40599 194: ok 40600 194: ok 40601 194: ok 40602 194: ok 40603 194: ok 40604 194: ok 40605 194: ok 40606 194: ok 40607 194: ok 40608 194: ok 40609 194: ok 40610 194: ok 40611 194: ok 40612 194: ok 40613 194: ok 40614 194: ok 40615 194: ok 40616 194: ok 40617 194: ok 40618 194: ok 40619 194: ok 40620 194: ok 40621 194: ok 40622 194: ok 40623 194: ok 40624 194: ok 40625 194: ok 40626 194: ok 40627 194: ok 40628 194: ok 40629 194: ok 40630 194: ok 40631 194: ok 40632 194: ok 40633 194: ok 40634 194: ok 40635 194: ok 40636 194: ok 40637 194: ok 40638 194: ok 40639 194: ok 40640 194: ok 40641 194: ok 40642 194: ok 40643 194: ok 40644 194: ok 40645 194: ok 40646 194: ok 40647 194: ok 40648 194: ok 40649 194: ok 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194: ok 40936 194: ok 40937 194: ok 40938 194: ok 40939 194: ok 40940 194: ok 40941 194: ok 40942 194: ok 40943 194: ok 40944 194: ok 40945 194: ok 40946 194: ok 40947 194: ok 40948 194: ok 40949 194: ok 40950 194: ok 40951 194: ok 40952 194: ok 40953 194: ok 40954 194: ok 40955 194: ok 40956 194: ok 40957 194: ok 40958 194: ok 40959 194: ok 40960 194: ok 40961 194: ok 40962 194: ok 40963 194: ok 40964 194: ok 40965 194: ok 40966 194: ok 40967 194: ok 40968 194: ok 40969 194: ok 40970 194: ok 40971 194: ok 40972 194: ok 40973 194: ok 40974 194: ok 40975 194: ok 40976 194: ok 40977 194: ok 40978 194: ok 40979 194: ok 40980 194: ok 40981 194: ok 40982 194: ok 40983 194: ok 40984 194: ok 40985 194: ok 40986 194: ok 40987 194: ok 40988 194: ok 40989 194: ok 40990 194: ok 40991 194: ok 40992 194: ok 40993 194: ok 40994 194: ok 40995 194: ok 40996 194: ok 40997 194: ok 40998 194: ok 40999 194: ok 41000 194: ok 41001 194: ok 41002 194: ok 41003 194: ok 41004 194: ok 41005 194: ok 41006 194: ok 41007 194: ok 41008 194: ok 41009 194: ok 41010 194: ok 41011 194: ok 41012 194: ok 41013 194: ok 41014 194: ok 41015 194: ok 41016 194: ok 41017 194: ok 41018 194: ok 41019 194: ok 41020 194: ok 41021 194: ok 41022 194: ok 41023 194: ok 41024 194: ok 41025 194: ok 41026 194: ok 41027 194: ok 41028 194: ok 41029 194: ok 41030 194: ok 41031 194: ok 41032 194: ok 41033 194: ok 41034 194: ok 41035 194: ok 41036 194: ok 41037 194: ok 41038 194: ok 41039 194: ok 41040 194: ok 41041 194: ok 41042 194: ok 41043 194: ok 41044 194: ok 41045 194: ok 41046 194: ok 41047 194: ok 41048 194: ok 41049 194: ok 41050 194: ok 41051 194: ok 41052 194: ok 41053 194: ok 41054 194: ok 41055 194: ok 41056 194: ok 41057 194: ok 41058 194: ok 41059 194: ok 41060 194: ok 41061 194: ok 41062 194: ok 41063 194: ok 41064 194: ok 41065 194: ok 41066 194: ok 41067 194: ok 41068 194: ok 41069 194: ok 41070 194: ok 41071 194: ok 41072 194: ok 41073 194: ok 41074 194: ok 41075 194: ok 41076 194: ok 41077 194: ok 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ok 41221 194: ok 41222 194: ok 41223 194: ok 41224 194: ok 41225 194: ok 41226 194: ok 41227 194: ok 41228 194: ok 41229 194: ok 41230 194: ok 41231 194: ok 41232 194: ok 41233 194: ok 41234 194: ok 41235 194: ok 41236 194: ok 41237 194: ok 41238 194: ok 41239 194: ok 41240 194: ok 41241 194: ok 41242 194: ok 41243 194: ok 41244 194: ok 41245 194: ok 41246 194: ok 41247 194: ok 41248 194: ok 41249 194: ok 41250 194: ok 41251 194: ok 41252 194: ok 41253 194: ok 41254 194: ok 41255 194: ok 41256 194: ok 41257 194: ok 41258 194: ok 41259 194: ok 41260 194: ok 41261 194: ok 41262 194: ok 41263 194: ok 41264 194: ok 41265 194: ok 41266 194: ok 41267 194: ok 41268 194: ok 41269 194: ok 41270 194: ok 41271 194: ok 41272 194: ok 41273 194: ok 41274 194: ok 41275 194: ok 41276 194: ok 41277 194: ok 41278 194: ok 41279 194: ok 41280 194: ok 41281 194: ok 41282 194: ok 41283 194: ok 41284 194: ok 41285 194: ok 41286 194: ok 41287 194: ok 41288 194: ok 41289 194: ok 41290 194: ok 41291 194: ok 41292 194: ok 41293 194: ok 41294 194: ok 41295 194: ok 41296 194: ok 41297 194: ok 41298 194: ok 41299 194: ok 41300 194: ok 41301 194: ok 41302 194: ok 41303 194: ok 41304 194: ok 41305 194: ok 41306 194: ok 41307 194: ok 41308 194: ok 41309 194: ok 41310 194: ok 41311 194: ok 41312 194: ok 41313 194: ok 41314 194: ok 41315 194: ok 41316 194: ok 41317 194: ok 41318 194: ok 41319 194: ok 41320 194: ok 41321 194: ok 41322 194: ok 41323 194: ok 41324 194: ok 41325 194: ok 41326 194: ok 41327 194: ok 41328 194: ok 41329 194: ok 41330 194: ok 41331 194: ok 41332 194: ok 41333 194: ok 41334 194: ok 41335 194: ok 41336 194: ok 41337 194: ok 41338 194: ok 41339 194: ok 41340 194: ok 41341 194: ok 41342 194: ok 41343 194: ok 41344 194: ok 41345 194: ok 41346 194: ok 41347 194: ok 41348 194: ok 41349 194: ok 41350 194: ok 41351 194: ok 41352 194: ok 41353 194: ok 41354 194: ok 41355 194: ok 41356 194: ok 41357 194: ok 41358 194: ok 41359 194: ok 41360 194: ok 41361 194: ok 41362 194: ok 41363 194: ok 41364 194: ok 41365 194: ok 41366 194: ok 41367 194: ok 41368 194: ok 41369 194: ok 41370 194: ok 41371 194: ok 41372 194: ok 41373 194: ok 41374 194: ok 41375 194: ok 41376 194: ok 41377 194: ok 41378 194: ok 41379 194: ok 41380 194: ok 41381 194: ok 41382 194: ok 41383 194: ok 41384 194: ok 41385 194: ok 41386 194: ok 41387 194: ok 41388 194: ok 41389 194: ok 41390 194: ok 41391 194: ok 41392 194: ok 41393 194: ok 41394 194: ok 41395 194: ok 41396 194: ok 41397 194: ok 41398 194: ok 41399 194: ok 41400 194: ok 41401 194: ok 41402 194: ok 41403 194: ok 41404 194: ok 41405 194: ok 41406 194: ok 41407 194: ok 41408 194: ok 41409 194: ok 41410 194: ok 41411 194: ok 41412 194: ok 41413 194: ok 41414 194: ok 41415 194: ok 41416 194: ok 41417 194: ok 41418 194: ok 41419 194: ok 41420 194: ok 41421 194: ok 41422 194: ok 41423 194: ok 41424 194: ok 41425 194: ok 41426 194: ok 41427 194: ok 41428 194: ok 41429 194: ok 41430 194: ok 41431 194: ok 41432 194: ok 41433 194: ok 41434 194: ok 41435 194: ok 41436 194: ok 41437 194: ok 41438 194: ok 41439 194: ok 41440 194: ok 41441 194: ok 41442 194: ok 41443 194: ok 41444 194: ok 41445 194: ok 41446 194: ok 41447 194: ok 41448 194: ok 41449 194: ok 41450 194: ok 41451 194: ok 41452 194: ok 41453 194: ok 41454 194: ok 41455 194: ok 41456 194: ok 41457 194: ok 41458 194: ok 41459 194: ok 41460 194: ok 41461 194: ok 41462 194: ok 41463 194: ok 41464 194: ok 41465 194: ok 41466 194: ok 41467 194: ok 41468 194: ok 41469 194: ok 41470 194: ok 41471 194: ok 41472 194: ok 41473 194: ok 41474 194: ok 41475 194: ok 41476 194: ok 41477 194: ok 41478 194: ok 41479 194: ok 41480 194: ok 41481 194: ok 41482 194: ok 41483 194: ok 41484 194: ok 41485 194: ok 41486 194: ok 41487 194: ok 41488 194: ok 41489 194: ok 41490 194: ok 41491 194: ok 41492 194: ok 41493 194: ok 41494 194: ok 41495 194: ok 41496 194: ok 41497 194: ok 41498 194: ok 41499 194: ok 41500 194: ok 41501 194: ok 41502 194: ok 41503 194: ok 41504 194: ok 41505 194: ok 41506 194: ok 41507 194: ok 41508 194: ok 41509 194: ok 41510 194: ok 41511 194: ok 41512 194: ok 41513 194: ok 41514 194: ok 41515 194: ok 41516 194: ok 41517 194: ok 41518 194: ok 41519 194: ok 41520 194: ok 41521 194: ok 41522 194: ok 41523 194: ok 41524 194: ok 41525 194: ok 41526 194: ok 41527 194: ok 41528 194: ok 41529 194: ok 41530 194: ok 41531 194: ok 41532 194: ok 41533 194: ok 41534 194: ok 41535 194: ok 41536 194: ok 41537 194: ok 41538 194: ok 41539 194: ok 41540 194: ok 41541 194: ok 41542 194: ok 41543 194: ok 41544 194: ok 41545 194: ok 41546 194: ok 41547 194: ok 41548 194: ok 41549 194: ok 41550 194: ok 41551 194: ok 41552 194: ok 41553 194: ok 41554 194: ok 41555 194: ok 41556 194: ok 41557 194: ok 41558 194: ok 41559 194: ok 41560 194: ok 41561 194: ok 41562 194: ok 41563 194: ok 41564 194: ok 41565 194: ok 41566 194: ok 41567 194: ok 41568 194: ok 41569 194: ok 41570 194: ok 41571 194: ok 41572 194: ok 41573 194: ok 41574 194: ok 41575 194: ok 41576 194: ok 41577 194: ok 41578 194: ok 41579 194: ok 41580 194: ok 41581 194: ok 41582 194: ok 41583 194: ok 41584 194: ok 41585 194: ok 41586 194: ok 41587 194: ok 41588 194: ok 41589 194: ok 41590 194: ok 41591 194: ok 41592 194: ok 41593 194: ok 41594 194: ok 41595 194: ok 41596 194: ok 41597 194: ok 41598 194: ok 41599 194: ok 41600 194: ok 41601 194: ok 41602 194: ok 41603 194: ok 41604 194: ok 41605 194: ok 41606 194: ok 41607 194: ok 41608 194: ok 41609 194: ok 41610 194: ok 41611 194: ok 41612 194: ok 41613 194: ok 41614 194: ok 41615 194: ok 41616 194: ok 41617 194: ok 41618 194: ok 41619 194: ok 41620 194: ok 41621 194: ok 41622 194: ok 41623 194: ok 41624 194: ok 41625 194: ok 41626 194: ok 41627 194: ok 41628 194: ok 41629 194: ok 41630 194: ok 41631 194: ok 41632 194: ok 41633 194: ok 41634 194: ok 41635 194: ok 41636 194: ok 41637 194: ok 41638 194: ok 41639 194: ok 41640 194: ok 41641 194: ok 41642 194: ok 41643 194: ok 41644 194: ok 41645 194: ok 41646 194: ok 41647 194: ok 41648 194: ok 41649 194: ok 41650 194: ok 41651 194: ok 41652 194: ok 41653 194: ok 41654 194: ok 41655 194: ok 41656 194: ok 41657 194: ok 41658 194: ok 41659 194: ok 41660 194: ok 41661 194: ok 41662 194: ok 41663 194: ok 41664 194: ok 41665 194: ok 41666 194: ok 41667 194: ok 41668 194: ok 41669 194: ok 41670 194: ok 41671 194: ok 41672 194: ok 41673 194: ok 41674 194: ok 41675 194: ok 41676 194: ok 41677 194: ok 41678 194: ok 41679 194: ok 41680 194: ok 41681 194: ok 41682 194: ok 41683 194: ok 41684 194: ok 41685 194: ok 41686 194: ok 41687 194: ok 41688 194: ok 41689 194: ok 41690 194: ok 41691 194: ok 41692 194: ok 41693 194: ok 41694 194: ok 41695 194: ok 41696 194: ok 41697 194: ok 41698 194: ok 41699 194: ok 41700 194: ok 41701 194: ok 41702 194: ok 41703 194: ok 41704 194: ok 41705 194: ok 41706 194: ok 41707 194: ok 41708 194: ok 41709 194: ok 41710 194: ok 41711 194: ok 41712 194: ok 41713 194: ok 41714 194: ok 41715 194: ok 41716 194: ok 41717 194: ok 41718 194: ok 41719 194: ok 41720 194: ok 41721 194: ok 41722 194: ok 41723 194: ok 41724 194: ok 41725 194: ok 41726 194: ok 41727 194: ok 41728 194: ok 41729 194: ok 41730 194: ok 41731 194: ok 41732 194: ok 41733 194: ok 41734 194: ok 41735 194: ok 41736 194: ok 41737 194: ok 41738 194: ok 41739 194: ok 41740 194: ok 41741 194: ok 41742 194: ok 41743 194: ok 41744 194: ok 41745 194: ok 41746 194: ok 41747 194: ok 41748 194: ok 41749 194: ok 41750 194: ok 41751 194: ok 41752 194: ok 41753 194: ok 41754 194: ok 41755 194: ok 41756 194: ok 41757 194: ok 41758 194: ok 41759 194: ok 41760 194: ok 41761 194: ok 41762 194: ok 41763 194: ok 41764 194: ok 41765 194: ok 41766 194: ok 41767 194: ok 41768 194: ok 41769 194: ok 41770 194: ok 41771 194: ok 41772 194: ok 41773 194: ok 41774 194: ok 41775 194: ok 41776 194: ok 41777 194: ok 41778 194: ok 41779 194: ok 41780 194: ok 41781 194: ok 41782 194: ok 41783 194: ok 41784 194: ok 41785 194: ok 41786 194: ok 41787 194: ok 41788 194: ok 41789 194: ok 41790 194: ok 41791 194: ok 41792 194: ok 41793 194: ok 41794 194: ok 41795 194: ok 41796 194: ok 41797 194: ok 41798 194: ok 41799 194: ok 41800 194: ok 41801 194: ok 41802 194: ok 41803 194: ok 41804 194: ok 41805 194: ok 41806 194: ok 41807 194: ok 41808 194: ok 41809 194: ok 41810 194: ok 41811 194: ok 41812 194: ok 41813 194: ok 41814 194: ok 41815 194: ok 41816 194: ok 41817 194: ok 41818 194: ok 41819 194: ok 41820 194: ok 41821 194: ok 41822 194: ok 41823 194: ok 41824 194: ok 41825 194: ok 41826 194: ok 41827 194: ok 41828 194: ok 41829 194: ok 41830 194: ok 41831 194: ok 41832 194: ok 41833 194: ok 41834 194: ok 41835 194: ok 41836 194: ok 41837 194: ok 41838 194: ok 41839 194: ok 41840 194: ok 41841 194: ok 41842 194: ok 41843 194: ok 41844 194: ok 41845 194: ok 41846 194: ok 41847 194: ok 41848 194: ok 41849 194: ok 41850 194: ok 41851 194: ok 41852 194: ok 41853 194: ok 41854 194: ok 41855 194: ok 41856 194: ok 41857 194: ok 41858 194: ok 41859 194: ok 41860 194: ok 41861 194: ok 41862 194: ok 41863 194: ok 41864 194: ok 41865 194: ok 41866 194: ok 41867 194: ok 41868 194: ok 41869 194: ok 41870 194: ok 41871 194: ok 41872 194: ok 41873 194: ok 41874 194: ok 41875 194: ok 41876 194: ok 41877 194: ok 41878 194: ok 41879 194: ok 41880 194: ok 41881 194: ok 41882 194: ok 41883 194: ok 41884 194: ok 41885 194: ok 41886 194: ok 41887 194: ok 41888 194: ok 41889 194: ok 41890 194: ok 41891 194: ok 41892 194: ok 41893 194: ok 41894 194: ok 41895 194: ok 41896 194: ok 41897 194: ok 41898 194: ok 41899 194: ok 41900 194: ok 41901 194: ok 41902 194: ok 41903 194: ok 41904 194: ok 41905 194: ok 41906 194: ok 41907 194: ok 41908 194: ok 41909 194: ok 41910 194: ok 41911 194: ok 41912 194: ok 41913 194: ok 41914 194: ok 41915 194: ok 41916 194: ok 41917 194: ok 41918 194: ok 41919 194: ok 41920 194: ok 41921 194: ok 41922 194: ok 41923 194: ok 41924 194: ok 41925 194: ok 41926 194: ok 41927 194: ok 41928 194: ok 41929 194: ok 41930 194: ok 41931 194: ok 41932 194: ok 41933 194: ok 41934 194: ok 41935 194: ok 41936 194: ok 41937 194: ok 41938 194: ok 41939 194: ok 41940 194: ok 41941 194: ok 41942 194: ok 41943 194: ok 41944 194: ok 41945 194: ok 41946 194: ok 41947 194: ok 41948 194: ok 41949 194: ok 41950 194: ok 41951 194: ok 41952 194: ok 41953 194: ok 41954 194: ok 41955 194: ok 41956 194: ok 41957 194: ok 41958 194: ok 41959 194: ok 41960 194: ok 41961 194: ok 41962 194: ok 41963 194: ok 41964 194: ok 41965 194: ok 41966 194: ok 41967 194: ok 41968 194: ok 41969 194: ok 41970 194: ok 41971 194: ok 41972 194: ok 41973 194: ok 41974 194: ok 41975 194: ok 41976 194: ok 41977 194: ok 41978 194: ok 41979 194: ok 41980 194: ok 41981 194: ok 41982 194: ok 41983 194: ok 41984 194: ok 41985 194: ok 41986 194: ok 41987 194: ok 41988 194: ok 41989 194: ok 41990 194: ok 41991 194: ok 41992 194: ok 41993 194: ok 41994 194: ok 41995 194: ok 41996 194: ok 41997 194: ok 41998 194: ok 41999 194: ok 42000 194: ok 42001 194: ok 42002 194: ok 42003 194: ok 42004 194: ok 42005 194: ok 42006 194: ok 42007 194: ok 42008 194: ok 42009 194: ok 42010 194: ok 42011 194: ok 42012 194: ok 42013 194: ok 42014 194: ok 42015 194: ok 42016 194: ok 42017 194: ok 42018 194: ok 42019 194: ok 42020 194: ok 42021 194: ok 42022 194: ok 42023 194: ok 42024 194: ok 42025 194: ok 42026 194: ok 42027 194: ok 42028 194: ok 42029 194: ok 42030 194: ok 42031 194: ok 42032 194: ok 42033 194: ok 42034 194: ok 42035 194: ok 42036 194: ok 42037 194: ok 42038 194: ok 42039 194: ok 42040 194: ok 42041 194: ok 42042 194: ok 42043 194: ok 42044 194: ok 42045 194: ok 42046 194: ok 42047 194: ok 42048 194: ok 42049 194: ok 42050 194: ok 42051 194: ok 42052 194: ok 42053 194: ok 42054 194: ok 42055 194: ok 42056 194: ok 42057 194: ok 42058 194: ok 42059 194: ok 42060 194: ok 42061 194: ok 42062 194: ok 42063 194: ok 42064 194: ok 42065 194: ok 42066 194: ok 42067 194: ok 42068 194: ok 42069 194: ok 42070 194: ok 42071 194: ok 42072 194: ok 42073 194: ok 42074 194: ok 42075 194: ok 42076 194: ok 42077 194: ok 42078 194: ok 42079 194: ok 42080 194: ok 42081 194: ok 42082 194: ok 42083 194: ok 42084 194: ok 42085 194: ok 42086 194: ok 42087 194: ok 42088 194: ok 42089 194: ok 42090 194: ok 42091 194: ok 42092 194: ok 42093 194: ok 42094 194: ok 42095 194: ok 42096 194: ok 42097 194: ok 42098 194: ok 42099 194: ok 42100 194: ok 42101 194: ok 42102 194: ok 42103 194: ok 42104 194: ok 42105 194: ok 42106 194: ok 42107 194: ok 42108 194: ok 42109 194: ok 42110 194: ok 42111 194: ok 42112 194: ok 42113 194: ok 42114 194: ok 42115 194: ok 42116 194: ok 42117 194: ok 42118 194: ok 42119 194: ok 42120 194: ok 42121 194: ok 42122 194: ok 42123 194: ok 42124 194: ok 42125 194: ok 42126 194: ok 42127 194: ok 42128 194: ok 42129 194: ok 42130 194: ok 42131 194: ok 42132 194: ok 42133 194: ok 42134 194: ok 42135 194: ok 42136 194: ok 42137 194: ok 42138 194: ok 42139 194: ok 42140 194: ok 42141 194: ok 42142 194: ok 42143 194: ok 42144 194: ok 42145 194: ok 42146 194: ok 42147 194: ok 42148 194: ok 42149 194: ok 42150 194: ok 42151 194: ok 42152 194: ok 42153 194: ok 42154 194: ok 42155 194: ok 42156 194: ok 42157 194: ok 42158 194: ok 42159 194: ok 42160 194: ok 42161 194: ok 42162 194: ok 42163 194: ok 42164 194: ok 42165 194: ok 42166 194: ok 42167 194: ok 42168 194: ok 42169 194: ok 42170 194: ok 42171 194: ok 42172 194: ok 42173 194: ok 42174 194: ok 42175 194: ok 42176 194: ok 42177 194: ok 42178 194: ok 42179 194: ok 42180 194: ok 42181 194: ok 42182 194: ok 42183 194: ok 42184 194: ok 42185 194: ok 42186 194: ok 42187 194: ok 42188 194: ok 42189 194: ok 42190 194: ok 42191 194: ok 42192 194: ok 42193 194: ok 42194 194: ok 42195 194: ok 42196 194: ok 42197 194: ok 42198 194: ok 42199 194: ok 42200 194: ok 42201 194: ok 42202 194: ok 42203 194: ok 42204 194: ok 42205 194: ok 42206 194: ok 42207 194: ok 42208 194: ok 42209 194: ok 42210 194: ok 42211 194: ok 42212 194: ok 42213 194: ok 42214 194: ok 42215 194: ok 42216 194: ok 42217 194: ok 42218 194: ok 42219 194: ok 42220 194: ok 42221 194: ok 42222 194: ok 42223 194: ok 42224 194: ok 42225 194: ok 42226 194: ok 42227 194: ok 42228 194: ok 42229 194: ok 42230 194: ok 42231 194: ok 42232 194: ok 42233 194: ok 42234 194: ok 42235 194: ok 42236 194: ok 42237 194: ok 42238 194: ok 42239 194: ok 42240 194: ok 42241 194: ok 42242 194: ok 42243 194: ok 42244 194: ok 42245 194: ok 42246 194: ok 42247 194: ok 42248 194: ok 42249 194: ok 42250 194: ok 42251 194: ok 42252 194: ok 42253 194: ok 42254 194: ok 42255 194: ok 42256 194: ok 42257 194: ok 42258 194: ok 42259 194: ok 42260 194: ok 42261 194: ok 42262 194: ok 42263 194: ok 42264 194: ok 42265 194: ok 42266 194: ok 42267 194: ok 42268 194: ok 42269 194: ok 42270 194: ok 42271 194: ok 42272 194: ok 42273 194: ok 42274 194: ok 42275 194: ok 42276 194: ok 42277 194: ok 42278 194: ok 42279 194: ok 42280 194: ok 42281 194: ok 42282 194: ok 42283 194: ok 42284 194: ok 42285 194: ok 42286 194: ok 42287 194: ok 42288 194: ok 42289 194: ok 42290 194: ok 42291 194: ok 42292 194: ok 42293 194: ok 42294 194: ok 42295 194: ok 42296 194: ok 42297 194: ok 42298 194: ok 42299 194: ok 42300 194: ok 42301 194: ok 42302 194: ok 42303 194: ok 42304 194: ok 42305 194: ok 42306 194: ok 42307 194: ok 42308 194: ok 42309 194: ok 42310 194: ok 42311 194: ok 42312 194: ok 42313 194: ok 42314 194: ok 42315 194: ok 42316 194: ok 42317 194: ok 42318 194: ok 42319 194: ok 42320 194: ok 42321 194: ok 42322 194: ok 42323 194: ok 42324 194: ok 42325 194: ok 42326 194: ok 42327 194: ok 42328 194: ok 42329 194: ok 42330 194: ok 42331 194: ok 42332 194: ok 42333 194: ok 42334 194: ok 42335 194: ok 42336 194: ok 42337 194: ok 42338 194: ok 42339 194: ok 42340 194: ok 42341 194: ok 42342 194: ok 42343 194: ok 42344 194: ok 42345 194: ok 42346 194: ok 42347 194: ok 42348 194: ok 42349 194: ok 42350 194: ok 42351 194: ok 42352 194: ok 42353 194: ok 42354 194: ok 42355 194: ok 42356 194: ok 42357 194: ok 42358 194: ok 42359 194: ok 42360 194: ok 42361 194: ok 42362 194: ok 42363 194: ok 42364 194: ok 42365 194: ok 42366 194: ok 42367 194: ok 42368 194: ok 42369 194: ok 42370 194: ok 42371 194: ok 42372 194: ok 42373 194: ok 42374 194: ok 42375 194: ok 42376 194: ok 42377 194: ok 42378 194: ok 42379 194: ok 42380 194: ok 42381 194: ok 42382 194: ok 42383 194: ok 42384 194: ok 42385 194: ok 42386 194: ok 42387 194: ok 42388 194: ok 42389 194: ok 42390 194: ok 42391 194: ok 42392 194: ok 42393 194: ok 42394 194: ok 42395 194: ok 42396 194: ok 42397 194: ok 42398 194: ok 42399 194: ok 42400 194: ok 42401 194: ok 42402 194: ok 42403 194: ok 42404 194: ok 42405 194: ok 42406 194: ok 42407 194: ok 42408 194: ok 42409 194: ok 42410 194: ok 42411 194: ok 42412 194: ok 42413 194: ok 42414 194: ok 42415 194: ok 42416 194: ok 42417 194: ok 42418 194: ok 42419 194: ok 42420 194: ok 42421 194: ok 42422 194: ok 42423 194: ok 42424 194: ok 42425 194: ok 42426 194: ok 42427 194: ok 42428 194: ok 42429 194: ok 42430 194: ok 42431 194: ok 42432 194: ok 42433 194: ok 42434 194: ok 42435 194: ok 42436 194: ok 42437 194: ok 42438 194: ok 42439 194: ok 42440 194: ok 42441 194: ok 42442 194: ok 42443 194: ok 42444 194: ok 42445 194: ok 42446 194: ok 42447 194: ok 42448 194: ok 42449 194: ok 42450 194: ok 42451 194: ok 42452 194: ok 42453 194: ok 42454 194: ok 42455 194: ok 42456 194: ok 42457 194: ok 42458 194: ok 42459 194: ok 42460 194: ok 42461 194: ok 42462 194: ok 42463 194: ok 42464 194: ok 42465 194: ok 42466 194: ok 42467 194: ok 42468 194: ok 42469 194: ok 42470 194: ok 42471 194: ok 42472 194: ok 42473 194: ok 42474 194: ok 42475 194: ok 42476 194: ok 42477 194: ok 42478 194: ok 42479 194: ok 42480 194: ok 42481 194: ok 42482 194: ok 42483 194: ok 42484 194: ok 42485 194: ok 42486 194: ok 42487 194: ok 42488 194: ok 42489 194: ok 42490 194: ok 42491 194: ok 42492 194: ok 42493 194: ok 42494 194: ok 42495 194: ok 42496 194: ok 42497 194: ok 42498 194: ok 42499 194: ok 42500 194: ok 42501 194: ok 42502 194: ok 42503 194: ok 42504 194: ok 42505 194: ok 42506 194: ok 42507 194: ok 42508 194: ok 42509 194: ok 42510 194: ok 42511 194: ok 42512 194: ok 42513 194: ok 42514 194: ok 42515 194: ok 42516 194: ok 42517 194: ok 42518 194: ok 42519 194: ok 42520 194: ok 42521 194: ok 42522 194: ok 42523 194: ok 42524 194: ok 42525 194: ok 42526 194: ok 42527 194: ok 42528 194: ok 42529 194: ok 42530 194: ok 42531 194: ok 42532 194: ok 42533 194: ok 42534 194: ok 42535 194: ok 42536 194: ok 42537 194: ok 42538 194: ok 42539 194: ok 42540 194: ok 42541 194: ok 42542 194: ok 42543 194: ok 42544 194: ok 42545 194: ok 42546 194: ok 42547 194: ok 42548 194: ok 42549 194: ok 42550 194: ok 42551 194: ok 42552 194: ok 42553 194: ok 42554 194: ok 42555 194: ok 42556 194: ok 42557 194: ok 42558 194: ok 42559 194: ok 42560 194: ok 42561 194: ok 42562 194: ok 42563 194: ok 42564 194: ok 42565 194: ok 42566 194: ok 42567 194: ok 42568 194: ok 42569 194: ok 42570 194: ok 42571 194: ok 42572 194: ok 42573 194: ok 42574 194: ok 42575 194: ok 42576 194: ok 42577 194: ok 42578 194: ok 42579 194: ok 42580 194: ok 42581 194: ok 42582 194: ok 42583 194: ok 42584 194: ok 42585 194: ok 42586 194: ok 42587 194: ok 42588 194: ok 42589 194: ok 42590 194: ok 42591 194: ok 42592 194: ok 42593 194: ok 42594 194: ok 42595 194: ok 42596 194: ok 42597 194: ok 42598 194: ok 42599 194: ok 42600 194: ok 42601 194: ok 42602 194: ok 42603 194: ok 42604 194: ok 42605 194: ok 42606 194: ok 42607 194: ok 42608 194: ok 42609 194: ok 42610 194: ok 42611 194: ok 42612 194: ok 42613 194: ok 42614 194: ok 42615 194: ok 42616 194: ok 42617 194: ok 42618 194: ok 42619 194: ok 42620 194: ok 42621 194: ok 42622 194: ok 42623 194: ok 42624 194: ok 42625 194: ok 42626 194: ok 42627 194: ok 42628 194: ok 42629 194: ok 42630 194: ok 42631 194: ok 42632 194: ok 42633 194: ok 42634 194: ok 42635 194: ok 42636 194: ok 42637 194: ok 42638 194: ok 42639 194: ok 42640 194: ok 42641 194: ok 42642 194: ok 42643 194: ok 42644 194: ok 42645 194: ok 42646 194: ok 42647 194: ok 42648 194: ok 42649 194: ok 42650 194: ok 42651 194: ok 42652 194: ok 42653 194: ok 42654 194: ok 42655 194: ok 42656 194: ok 42657 194: ok 42658 194: ok 42659 194: ok 42660 194: ok 42661 194: ok 42662 194: ok 42663 194: ok 42664 194: ok 42665 194: ok 42666 194: ok 42667 194: ok 42668 194: ok 42669 194: ok 42670 194: ok 42671 194: ok 42672 194: ok 42673 194: ok 42674 194: ok 42675 194: ok 42676 194: ok 42677 194: ok 42678 194: ok 42679 194: ok 42680 194: ok 42681 194: ok 42682 194: ok 42683 194: ok 42684 194: ok 42685 194: ok 42686 194: ok 42687 194: ok 42688 194: ok 42689 194: ok 42690 194: ok 42691 194: ok 42692 194: ok 42693 194: ok 42694 194: ok 42695 194: ok 42696 194: ok 42697 194: ok 42698 194: ok 42699 194: ok 42700 194: ok 42701 194: ok 42702 194: ok 42703 194: ok 42704 194: ok 42705 194: ok 42706 194: ok 42707 194: ok 42708 194: ok 42709 194: ok 42710 194: ok 42711 194: ok 42712 194: ok 42713 194: ok 42714 194: ok 42715 194: ok 42716 194: ok 42717 194: ok 42718 194: ok 42719 194: ok 42720 194: ok 42721 194: ok 42722 194: ok 42723 194: ok 42724 194: ok 42725 194: ok 42726 194: ok 42727 194: ok 42728 194: ok 42729 194: ok 42730 194: ok 42731 194: ok 42732 194: ok 42733 194: ok 42734 194: ok 42735 194: ok 42736 194: ok 42737 194: ok 42738 194: ok 42739 194: ok 42740 194: ok 42741 194: ok 42742 194: ok 42743 194: ok 42744 194: ok 42745 194: ok 42746 194: ok 42747 194: ok 42748 194: ok 42749 194: ok 42750 194: ok 42751 194: ok 42752 194: ok 42753 194: ok 42754 194: ok 42755 194: ok 42756 194: ok 42757 194: ok 42758 194: ok 42759 194: ok 42760 194: ok 42761 194: ok 42762 194: ok 42763 194: ok 42764 194: ok 42765 194: ok 42766 194: ok 42767 194: ok 42768 194: ok 42769 194: ok 42770 194: ok 42771 194: ok 42772 194: ok 42773 194: ok 42774 194: ok 42775 194: ok 42776 194: ok 42777 194: ok 42778 194: ok 42779 194: ok 42780 194: ok 42781 194: ok 42782 194: ok 42783 194: ok 42784 194: ok 42785 194: ok 42786 194: ok 42787 194: ok 42788 194: ok 42789 194: ok 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ok 44217 194: ok 44218 194: ok 44219 194: ok 44220 194: ok 44221 194: ok 44222 194: ok 44223 194: ok 44224 194: ok 44225 194: ok 44226 194: ok 44227 194: ok 44228 194: ok 44229 194: ok 44230 194: ok 44231 194: ok 44232 194: ok 44233 194: ok 44234 194: ok 44235 194: ok 44236 194: ok 44237 194: ok 44238 194: ok 44239 194: ok 44240 194: ok 44241 194: ok 44242 194: ok 44243 194: ok 44244 194: ok 44245 194: ok 44246 194: ok 44247 194: ok 44248 194: ok 44249 194: ok 44250 194: ok 44251 194: ok 44252 194: ok 44253 194: ok 44254 194: ok 44255 194: ok 44256 194: ok 44257 194: ok 44258 194: ok 44259 194: ok 44260 194: ok 44261 194: ok 44262 194: ok 44263 194: ok 44264 194: ok 44265 194: ok 44266 194: ok 44267 194: ok 44268 194: ok 44269 194: ok 44270 194: ok 44271 194: ok 44272 194: ok 44273 194: ok 44274 194: ok 44275 194: ok 44276 194: ok 44277 194: ok 44278 194: ok 44279 194: ok 44280 194: ok 44281 194: ok 44282 194: ok 44283 194: ok 44284 194: ok 44285 194: ok 44286 194: ok 44287 194: ok 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ok 44431 194: ok 44432 194: ok 44433 194: ok 44434 194: ok 44435 194: ok 44436 194: ok 44437 194: ok 44438 194: ok 44439 194: ok 44440 194: ok 44441 194: ok 44442 194: ok 44443 194: ok 44444 194: ok 44445 194: ok 44446 194: ok 44447 194: ok 44448 194: ok 44449 194: ok 44450 194: ok 44451 194: ok 44452 194: ok 44453 194: ok 44454 194: ok 44455 194: ok 44456 194: ok 44457 194: ok 44458 194: ok 44459 194: ok 44460 194: ok 44461 194: ok 44462 194: ok 44463 194: ok 44464 194: ok 44465 194: ok 44466 194: ok 44467 194: ok 44468 194: ok 44469 194: ok 44470 194: ok 44471 194: ok 44472 194: ok 44473 194: ok 44474 194: ok 44475 194: ok 44476 194: ok 44477 194: ok 44478 194: ok 44479 194: ok 44480 194: ok 44481 194: ok 44482 194: ok 44483 194: ok 44484 194: ok 44485 194: ok 44486 194: ok 44487 194: ok 44488 194: ok 44489 194: ok 44490 194: ok 44491 194: ok 44492 194: ok 44493 194: ok 44494 194: ok 44495 194: ok 44496 194: ok 44497 194: ok 44498 194: ok 44499 194: ok 44500 194: ok 44501 194: ok 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ok 45501 194: ok 45502 194: ok 45503 194: ok 45504 194: ok 45505 194: ok 45506 194: ok 45507 194: ok 45508 194: ok 45509 194: ok 45510 194: ok 45511 194: ok 45512 194: ok 45513 194: ok 45514 194: ok 45515 194: ok 45516 194: ok 45517 194: ok 45518 194: ok 45519 194: ok 45520 194: ok 45521 194: ok 45522 194: ok 45523 194: ok 45524 194: ok 45525 194: ok 45526 194: ok 45527 194: ok 45528 194: ok 45529 194: ok 45530 194: ok 45531 194: ok 45532 194: ok 45533 194: ok 45534 194: ok 45535 194: ok 45536 194: ok 45537 194: ok 45538 194: ok 45539 194: ok 45540 194: ok 45541 194: ok 45542 194: ok 45543 194: ok 45544 194: ok 45545 194: ok 45546 194: ok 45547 194: ok 45548 194: ok 45549 194: ok 45550 194: ok 45551 194: ok 45552 194: ok 45553 194: ok 45554 194: ok 45555 194: ok 45556 194: ok 45557 194: ok 45558 194: ok 45559 194: ok 45560 194: ok 45561 194: ok 45562 194: ok 45563 194: ok 45564 194: ok 45565 194: ok 45566 194: ok 45567 194: ok 45568 194: ok 45569 194: ok 45570 194: ok 45571 194: ok 45572 194: ok 45573 194: ok 45574 194: ok 45575 194: ok 45576 194: ok 45577 194: ok 45578 194: ok 45579 194: ok 45580 194: ok 45581 194: ok 45582 194: ok 45583 194: ok 45584 194: ok 45585 194: ok 45586 194: ok 45587 194: ok 45588 194: ok 45589 194: ok 45590 194: ok 45591 194: ok 45592 194: ok 45593 194: ok 45594 194: ok 45595 194: ok 45596 194: ok 45597 194: ok 45598 194: ok 45599 194: ok 45600 194: ok 45601 194: ok 45602 194: ok 45603 194: ok 45604 194: ok 45605 194: ok 45606 194: ok 45607 194: ok 45608 194: ok 45609 194: ok 45610 194: ok 45611 194: ok 45612 194: ok 45613 194: ok 45614 194: ok 45615 194: ok 45616 194: ok 45617 194: ok 45618 194: ok 45619 194: ok 45620 194: ok 45621 194: ok 45622 194: ok 45623 194: ok 45624 194: ok 45625 194: ok 45626 194: ok 45627 194: ok 45628 194: ok 45629 194: ok 45630 194: ok 45631 194: ok 45632 194: ok 45633 194: ok 45634 194: ok 45635 194: ok 45636 194: ok 45637 194: ok 45638 194: ok 45639 194: ok 45640 194: ok 45641 194: ok 45642 194: ok 45643 194: ok 45644 194: ok 45645 194: ok 45646 194: ok 45647 194: ok 45648 194: ok 45649 194: ok 45650 194: ok 45651 194: ok 45652 194: ok 45653 194: ok 45654 194: ok 45655 194: ok 45656 194: ok 45657 194: ok 45658 194: ok 45659 194: ok 45660 194: ok 45661 194: ok 45662 194: ok 45663 194: ok 45664 194: ok 45665 194: ok 45666 194: ok 45667 194: ok 45668 194: ok 45669 194: ok 45670 194: ok 45671 194: ok 45672 194: ok 45673 194: ok 45674 194: ok 45675 194: ok 45676 194: ok 45677 194: ok 45678 194: ok 45679 194: ok 45680 194: ok 45681 194: ok 45682 194: ok 45683 194: ok 45684 194: ok 45685 194: ok 45686 194: ok 45687 194: ok 45688 194: ok 45689 194: ok 45690 194: ok 45691 194: ok 45692 194: ok 45693 194: ok 45694 194: ok 45695 194: ok 45696 194: ok 45697 194: ok 45698 194: ok 45699 194: ok 45700 194: ok 45701 194: ok 45702 194: ok 45703 194: ok 45704 194: ok 45705 194: ok 45706 194: ok 45707 194: ok 45708 194: ok 45709 194: ok 45710 194: ok 45711 194: ok 45712 194: ok 45713 194: ok 45714 194: ok 45715 194: ok 45716 194: ok 45717 194: ok 45718 194: ok 45719 194: ok 45720 194: ok 45721 194: ok 45722 194: ok 45723 194: ok 45724 194: ok 45725 194: ok 45726 194: ok 45727 194: ok 45728 194: ok 45729 194: ok 45730 194: ok 45731 194: ok 45732 194: ok 45733 194: ok 45734 194: ok 45735 194: ok 45736 194: ok 45737 194: ok 45738 194: ok 45739 194: ok 45740 194: ok 45741 194: ok 45742 194: ok 45743 194: ok 45744 194: ok 45745 194: ok 45746 194: ok 45747 194: ok 45748 194: ok 45749 194: ok 45750 194: ok 45751 194: ok 45752 194: ok 45753 194: ok 45754 194: ok 45755 194: ok 45756 194: ok 45757 194: ok 45758 194: ok 45759 194: ok 45760 194: ok 45761 194: ok 45762 194: ok 45763 194: ok 45764 194: ok 45765 194: ok 45766 194: ok 45767 194: ok 45768 194: ok 45769 194: ok 45770 194: ok 45771 194: ok 45772 194: ok 45773 194: ok 45774 194: ok 45775 194: ok 45776 194: ok 45777 194: ok 45778 194: ok 45779 194: ok 45780 194: ok 45781 194: ok 45782 194: ok 45783 194: ok 45784 194: ok 45785 194: ok 45786 194: ok 45787 194: ok 45788 194: ok 45789 194: ok 45790 194: ok 45791 194: ok 45792 194: ok 45793 194: ok 45794 194: ok 45795 194: ok 45796 194: ok 45797 194: ok 45798 194: ok 45799 194: ok 45800 194: ok 45801 194: ok 45802 194: ok 45803 194: ok 45804 194: ok 45805 194: ok 45806 194: ok 45807 194: ok 45808 194: ok 45809 194: ok 45810 194: ok 45811 194: ok 45812 194: ok 45813 194: ok 45814 194: ok 45815 194: ok 45816 194: ok 45817 194: ok 45818 194: ok 45819 194: ok 45820 194: ok 45821 194: ok 45822 194: ok 45823 194: ok 45824 194: ok 45825 194: ok 45826 194: ok 45827 194: ok 45828 194: ok 45829 194: ok 45830 194: ok 45831 194: ok 45832 194: ok 45833 194: ok 45834 194: ok 45835 194: ok 45836 194: ok 45837 194: ok 45838 194: ok 45839 194: ok 45840 194: ok 45841 194: ok 45842 194: ok 45843 194: ok 45844 194: ok 45845 194: ok 45846 194: ok 45847 194: ok 45848 194: ok 45849 194: ok 45850 194: ok 45851 194: ok 45852 194: ok 45853 194: ok 45854 194: ok 45855 194: ok 45856 194: ok 45857 194: ok 45858 194: ok 45859 194: ok 45860 194: ok 45861 194: ok 45862 194: ok 45863 194: ok 45864 194: ok 45865 194: ok 45866 194: ok 45867 194: ok 45868 194: ok 45869 194: ok 45870 194: ok 45871 194: ok 45872 194: ok 45873 194: ok 45874 194: ok 45875 194: ok 45876 194: ok 45877 194: ok 45878 194: ok 45879 194: ok 45880 194: ok 45881 194: ok 45882 194: ok 45883 194: ok 45884 194: ok 45885 194: ok 45886 194: ok 45887 194: ok 45888 194: ok 45889 194: ok 45890 194: ok 45891 194: ok 45892 194: ok 45893 194: ok 45894 194: ok 45895 194: ok 45896 194: ok 45897 194: ok 45898 194: ok 45899 194: ok 45900 194: ok 45901 194: ok 45902 194: ok 45903 194: ok 45904 194: ok 45905 194: ok 45906 194: ok 45907 194: ok 45908 194: ok 45909 194: ok 45910 194: ok 45911 194: ok 45912 194: ok 45913 194: ok 45914 194: ok 45915 194: ok 45916 194: ok 45917 194: ok 45918 194: ok 45919 194: ok 45920 194: ok 45921 194: ok 45922 194: ok 45923 194: ok 45924 194: ok 45925 194: ok 45926 194: ok 45927 194: ok 45928 194: ok 45929 194: ok 45930 194: ok 45931 194: ok 45932 194: ok 45933 194: ok 45934 194: ok 45935 194: ok 45936 194: ok 45937 194: ok 45938 194: ok 45939 194: ok 45940 194: ok 45941 194: ok 45942 194: ok 45943 194: ok 45944 194: ok 45945 194: ok 45946 194: ok 45947 194: ok 45948 194: ok 45949 194: ok 45950 194: ok 45951 194: ok 45952 194: ok 45953 194: ok 45954 194: ok 45955 194: ok 45956 194: ok 45957 194: ok 45958 194: ok 45959 194: ok 45960 194: ok 45961 194: ok 45962 194: ok 45963 194: ok 45964 194: ok 45965 194: ok 45966 194: ok 45967 194: ok 45968 194: ok 45969 194: ok 45970 194: ok 45971 194: ok 45972 194: ok 45973 194: ok 45974 194: ok 45975 194: ok 45976 194: ok 45977 194: ok 45978 194: ok 45979 194: ok 45980 194: ok 45981 194: ok 45982 194: ok 45983 194: ok 45984 194: ok 45985 194: ok 45986 194: ok 45987 194: ok 45988 194: ok 45989 194: ok 45990 194: ok 45991 194: ok 45992 194: ok 45993 194: ok 45994 194: ok 45995 194: ok 45996 194: ok 45997 194: ok 45998 194: ok 45999 194: ok 46000 194: # math: passed testBasics_matrix3x3 194: 1..46000 194: # math: all tests are successful 185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) 185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) 185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) 185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) 185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) 185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) 185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) 185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) 185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) 185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) 185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) 185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) 185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) 185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) 185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) 185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) 185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) 185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) 185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) 185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) 185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) 185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) 185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) 185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) 185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) 185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) 185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) 185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) 185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) 185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) 185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) 185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) 185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) 185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) 185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) 185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) 185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) 185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) 185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) 185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) 185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) 185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) 185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) 185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) 185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) 185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) 185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) 185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) 185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) 185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) 185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) 185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) 185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) 185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) 185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) 185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) 185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) 185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) 185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) 185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) 185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) 185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) 185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) 185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) 185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) 185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) 185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) 185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) 185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) 185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) 185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) 185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) 185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) 185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) 185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) 185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) 185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 14 # gradients 185: ok 15 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) 185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) 185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) 185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) 185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) 185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) 185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) 185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) 185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) 185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) 185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) 185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) 185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) 185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) 185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) 185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) 185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) 185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) 185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) 185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) 185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) 185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) 185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) 185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) 185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) 185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) 185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) 185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) 185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) 185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) 185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) 185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) 185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) 185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) 185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) 185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) 185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) 185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) 185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) 185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) 185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) 185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) 185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) 185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) 185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) 185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) 185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) 185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) 185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) 185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) 185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) 185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) 185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) 185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) 185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) 185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) 185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) 185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) 185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) 185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) 185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) 185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) 185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) 185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) 185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) 185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) 185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) 185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) 185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) 185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) 185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) 185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) 185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) 185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) 185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) 185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) 185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) 185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) 185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) 185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) 185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) 185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) 185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) 185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) 185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) 185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) 185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) 185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) 185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) 185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) 185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) 185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) 185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) 185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) 185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) 185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) 185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) 185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) 185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) 185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) 185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) 173: ok 445 # number of heavy atoms match 173: ok 446 # number of heavy atoms match 173: ok 447 # number of heavy atoms match 173: ok 448 # number of heavy atoms match 173: ok 449 # number of heavy atoms match 173: ok 450 # number of heavy atoms match 173: ok 451 # number of heavy atoms match 173: ok 452 # number of heavy atoms match 173: ok 453 # number of heavy atoms match 173: ok 454 # number of heavy atoms match 173: ok 455 # number of heavy atoms match 173: ok 456 # number of heavy atoms match 173: ok 457 # number of heavy atoms match 173: ok 458 # number of heavy atoms match 173: ok 459 # number of heavy atoms match 173: ok 460 # number of heavy atoms match 173: ok 461 # number of heavy atoms match 173: ok 462 # number of heavy atoms match 173: ok 463 # number of heavy atoms match 173: ok 464 # number of heavy atoms match 173: ok 465 # number of heavy atoms match 173: ok 466 # number of heavy atoms match 173: ok 467 # number of heavy atoms match 173: ok 468 # number of heavy atoms match 173: ok 469 # number of heavy atoms match 173: ok 470 # number of heavy atoms match 173: ok 471 # number of heavy atoms match 173: ok 472 # number of heavy atoms match 173: ok 473 # number of heavy atoms match 173: ok 474 # number of heavy atoms match 173: ok 475 # number of heavy atoms match 173: ok 476 # number of heavy atoms match 173: ok 477 # number of heavy atoms match 173: ok 478 # number of heavy atoms match 173: ok 479 # number of heavy atoms match 173: ok 480 # number of heavy atoms match 173: ok 481 # number of heavy atoms match 173: ok 482 # number of heavy atoms match 173: ok 483 # number of heavy atoms match 173: ok 484 # number of heavy atoms match 173: ok 485 # number of heavy atoms match 173: ok 486 # number of heavy atoms match 173: ok 487 # number of heavy atoms match 173: ok 488 # number of heavy atoms match 173: ok 489 # number of heavy atoms match 173: ok 490 # number of heavy atoms match 173: ok 491 # number of heavy atoms match 173: ok 492 # number of heavy atoms match 173: ok 493 # number of heavy atoms match 173: ok 494 # number of heavy atoms match 173: ok 495 # number of heavy atoms match 173: ok 496 # number of heavy atoms match 173: ok 497 # number of heavy atoms match 173: ok 498 # number of heavy atoms match 173: ok 499 # number of heavy atoms match 173: ok 500 # number of heavy atoms match 173: ok 501 # number of heavy atoms match 173: ok 502 # number of heavy atoms match 173: ok 503 # number of heavy atoms match 173: ok 504 # number of heavy atoms match 173: ok 505 # number of heavy atoms match 173: ok 506 # number of heavy atoms match 173: ok 507 # number of heavy atoms match 173: ok 508 # number of heavy atoms match 173: ok 509 # number of heavy atoms match 173: ok 510 # number of heavy atoms match 173: ok 511 # number of heavy atoms match 173: ok 512 # number of heavy atoms match 173: ok 513 # number of heavy atoms match 173: ok 514 # number of heavy atoms match 173: ok 515 # number of heavy atoms match 173: ok 516 # number of heavy atoms match 173: ok 517 # number of heavy atoms match 173: ok 518 # number of heavy atoms match 173: ok 519 # number of heavy atoms match 173: ok 520 # number of heavy atoms match 173: ok 521 # number of heavy atoms match 173: ok 522 # number of heavy atoms match 173: ok 523 # number of heavy atoms match 173: ok 524 # number of heavy atoms match 173: ok 525 # number of heavy atoms match 173: ok 526 # number of heavy atoms match 173: ok 527 # number of heavy atoms match 173: ok 528 # number of heavy atoms match 173: ok 529 # number of heavy atoms match 173: ok 530 # number of heavy atoms match 173: ok 531 # number of heavy atoms match 173: ok 532 # number of heavy atoms match 173: ok 533 # number of heavy atoms match 173: ok 534 # number of heavy atoms match 173: ok 535 # number of heavy atoms match 173: ok 536 # number of heavy atoms match 173: ok 537 # number of heavy atoms match 173: ok 538 # number of heavy atoms match 173: ok 539 # number of heavy atoms match 173: ok 540 # number of heavy atoms match 173: ok 541 # number of heavy atoms match 173: ok 542 # number of heavy atoms match 173: ok 543 # number of heavy atoms match 173: ok 544 # number of heavy atoms match 173: ok 545 # number of heavy atoms match 173: ok 546 # number of heavy atoms match 173: ok 547 # number of heavy atoms match 173: ok 548 # number of heavy atoms match 173: ok 549 # number of heavy atoms match 173: ok 550 # number of heavy atoms match 173: ok 551 # number of heavy atoms match 173: ok 552 # number of heavy atoms match 173: ok 553 # number of heavy atoms match 173: ok 554 # number of heavy atoms match 173: ok 555 # number of heavy atoms match 173: ok 556 # number of heavy atoms match 173: ok 557 # number of heavy atoms match 173: ok 558 # number of heavy atoms match 173: ok 559 # number of heavy atoms match 173: ok 560 # number of heavy atoms match 173: ok 561 # number of heavy atoms match 173: ok 562 # number of heavy atoms match 173: ok 563 # number of heavy atoms match 173: ok 564 # number of heavy atoms match 173: ok 565 # number of heavy atoms match 173: ok 566 # number of heavy atoms match 173: ok 567 # number of heavy atoms match 173: ok 568 # number of heavy atoms match 173: ok 569 # number of heavy atoms match 173: ok 570 # number of heavy atoms match 173: ok 571 # number of heavy atoms match 173: ok 572 # number of heavy atoms match 173: ok 573 # number of heavy atoms match 173: ok 574 # number of heavy atoms match 173: ok 575 # number of heavy atoms match 173: ok 576 # number of heavy atoms match 173: ok 577 # number of heavy atoms match 173: ok 578 # number of heavy atoms match 173: ok 579 # number of heavy atoms match 173: ok 580 # number of heavy atoms match 173: ok 581 # number of heavy atoms match 173: ok 582 # number of heavy atoms match 173: ok 583 # number of heavy atoms match 173: ok 584 # number of heavy atoms match 173: ok 585 # number of heavy atoms match 173: ok 586 # number of heavy atoms match 173: ok 587 # number of heavy atoms match 173: ok 588 # number of heavy atoms match 173: ok 589 # number of heavy atoms match 173: ok 590 # number of heavy atoms match 173: ok 591 # number of heavy atoms match 173: ok 592 # number of heavy atoms match 173: ok 593 # number of heavy atoms match 173: ok 594 # number of heavy atoms match 173: ok 595 # number of heavy atoms match 173: ok 596 # number of heavy atoms match 173: ok 597 # number of heavy atoms match 173: ok 598 # number of heavy atoms match 173: ok 599 # number of heavy atoms match 173: ok 600 # number of heavy atoms match 173: ok 601 # number of heavy atoms match 173: ok 602 # number of heavy atoms match 173: ok 603 # number of heavy atoms match 173: ok 604 # number of heavy atoms match 173: ok 605 # number of heavy atoms match 173: ok 606 # number of heavy atoms match 173: ok 607 # number of heavy atoms match 173: ok 608 # number of heavy atoms match 173: ok 609 # number of heavy atoms match 173: ok 610 # number of heavy atoms match 173: ok 611 # number of heavy atoms match 173: ok 612 # number of heavy atoms match 173: ok 613 # number of heavy atoms match 173: ok 614 # number of heavy atoms match 173: ok 615 # number of heavy atoms match 173: ok 616 # number of heavy atoms match 173: ok 617 # number of heavy atoms match 173: ok 618 # number of heavy atoms match 173: ok 619 # number of heavy atoms match 173: ok 620 # number of heavy atoms match 173: ok 621 # number of heavy atoms match 173: ok 622 # number of heavy atoms match 173: ok 623 # number of heavy atoms match 173: ok 624 # number of heavy atoms match 173: ok 625 # number of heavy atoms match 173: ok 626 # number of heavy atoms match 173: ok 627 # number of heavy atoms match 173: ok 628 # number of heavy atoms match 173: ok 629 # number of heavy atoms match 173: ok 630 # number of heavy atoms match 173: ok 631 # number of heavy atoms match 173: ok 632 # number of heavy atoms match 173: ok 633 # number of heavy atoms match 173: ok 634 # number of heavy atoms match 173: ok 635 # number of heavy atoms match 173: ok 636 # number of heavy atoms match 173: ok 637 # number of heavy atoms match 173: ok 638 # number of heavy atoms match 173: ok 639 # number of heavy atoms match 173: ok 640 # number of heavy atoms match 173: ok 641 # number of heavy atoms match 173: ok 642 # number of heavy atoms match 173: ok 643 # number of heavy atoms match 173: ok 644 # number of heavy atoms match 173: ok 645 # number of heavy atoms match 173: ok 646 # number of heavy atoms match 173: ok 647 # number of heavy atoms match 173: ok 648 # number of heavy atoms match 173: ok 649 # number of heavy atoms match 173: ok 650 # number of heavy atoms match 173: ok 651 # number of heavy atoms match 173: ok 652 # number of heavy atoms match 173: ok 653 # number of heavy atoms match 173: ok 654 # number of heavy atoms match 173: ok 655 # number of heavy atoms match 173: ok 656 # number of heavy atoms match 173: ok 657 # number of heavy atoms match 173: ok 658 # number of heavy atoms match 173: ok 659 # number of heavy atoms match 173: ok 660 # number of heavy atoms match 173: ok 661 # number of heavy atoms match 173: ok 662 # number of heavy atoms match 173: ok 663 # number of heavy atoms match 173: ok 664 # number of heavy atoms match 173: ok 665 # number of heavy atoms match 173: ok 666 # number of heavy atoms match 173: ok 667 # number of heavy atoms match 173: ok 668 # number of heavy atoms match 173: ok 669 # number of heavy atoms match 173: ok 670 # number of heavy atoms match 173: ok 671 # number of heavy atoms match 173: ok 672 # number of heavy atoms match 173: ok 673 # number of heavy atoms match 173: ok 674 # number of heavy atoms match 173: ok 675 # number of heavy atoms match 173: ok 676 # number of heavy atoms match 173: ok 677 # number of heavy atoms match 173: ok 678 # number of heavy atoms match 173: ok 679 # number of heavy atoms match 173: ok 680 # number of heavy atoms match 173: ok 681 # number of heavy atoms match 173: ok 682 # number of heavy atoms match 173: ok 683 # number of heavy atoms match 173: ok 684 # number of heavy atoms match 173: ok 685 # number of heavy atoms match 173: ok 686 # number of heavy atoms match 173: ok 687 # number of heavy atoms match 173: ok 688 # number of heavy atoms match 173: ok 689 # number of heavy atoms match 173: ok 690 # number of heavy atoms match 173: ok 691 # number of heavy atoms match 173: ok 692 # number of heavy atoms match 173: ok 693 # number of heavy atoms match 173: ok 694 # number of heavy atoms match 173: ok 695 # number of heavy atoms match 173: ok 696 # number of heavy atoms match 173: ok 697 # number of heavy atoms match 173: ok 698 # number of heavy atoms match 173: ok 699 # number of heavy atoms match 173: ok 700 # number of heavy atoms match 173: ok 701 # number of heavy atoms match 173: ok 702 # number of heavy atoms match 173: ok 703 # number of heavy atoms match 173: ok 704 # number of heavy atoms match 173: ok 705 # number of heavy atoms match 173: ok 706 # number of heavy atoms match 173: ok 707 # number of heavy atoms match 173: ok 708 # number of heavy atoms match 173: ok 709 # number of heavy atoms match 173: ok 710 # number of heavy atoms match 173: ok 711 # number of heavy atoms match 173: ok 712 # number of heavy atoms match 173: ok 713 # number of heavy atoms match 173: ok 714 # number of heavy atoms match 173: ok 715 # number of heavy atoms match 173: ok 716 # number of heavy atoms match 173: ok 717 # number of heavy atoms match 173: ok 718 # number of heavy atoms match 173: ok 719 # number of heavy atoms match 173: ok 720 # number of heavy atoms match 173: ok 721 # number of heavy atoms match 173: ok 722 # number of heavy atoms match 173: ok 723 # number of heavy atoms match 173: ok 724 # number of heavy atoms match 173: ok 725 # number of heavy atoms match 173: ok 726 # number of heavy atoms match 173: ok 727 # number of heavy atoms match 173: ok 728 # number of heavy atoms match 173: ok 729 # number of heavy atoms match 173: ok 730 # number of heavy atoms match 173: ok 731 # number of heavy atoms match 173: ok 732 # number of heavy atoms match 173: ok 733 # number of heavy atoms match 173: ok 734 # number of heavy atoms match 173: ok 735 # number of heavy atoms match 173: ok 736 # number of heavy atoms match 173: ok 737 # number of heavy atoms match 173: ok 738 # number of heavy atoms match 173: ok 739 # number of heavy atoms match 173: ok 740 # number of heavy atoms match 173: ok 741 # number of heavy atoms match 173: ok 742 # number of heavy atoms match 173: ok 743 # number of heavy atoms match 173: ok 744 # number of heavy atoms match 173: ok 745 # number of heavy atoms match 173: ok 746 # number of heavy atoms match 173: ok 747 # number of heavy atoms match 173: ok 748 # number of heavy atoms match 173: ok 749 # number of heavy atoms match 173: ok 750 # number of heavy atoms match 173: ok 751 # number of heavy atoms match 173: ok 752 # number of heavy atoms match 173: ok 753 # number of heavy atoms match 173: ok 754 # number of heavy atoms match 173: ok 755 # number of heavy atoms match 173: ok 756 # number of heavy atoms match 173: ok 757 # number of heavy atoms match 173: ok 758 # number of heavy atoms match 173: ok 759 # number of heavy atoms match 173: ok 760 # number of heavy atoms match 173: ok 761 # number of heavy atoms match 173: ok 762 # number of heavy atoms match 173: ok 763 # number of heavy atoms match 173: ok 764 # number of heavy atoms match 173: ok 765 # number of heavy atoms match 173: ok 766 # number of heavy atoms match 173: ok 767 # number of heavy atoms match 173: ok 768 # number of heavy atoms match 173: ok 769 # number of heavy atoms match 173: ok 770 # number of heavy atoms match 173: ok 771 # number of heavy atoms match 173: ok 772 # number of heavy atoms match 173: ok 773 # number of heavy atoms match 173: ok 774 # number of heavy atoms match 173: ok 775 # number of heavy atoms match 173: ok 776 # number of heavy atoms match 173: ok 777 # number of heavy atoms match 173: ok 778 # number of heavy atoms match 173: ok 779 # number of heavy atoms match 173: ok 780 # number of heavy atoms match 173: ok 781 # number of heavy atoms match 173: ok 782 # number of heavy atoms match 173: ok 783 # number of heavy atoms match 173: ok 784 # number of heavy atoms match 173: ok 785 # number of heavy atoms match 173: ok 786 # number of heavy atoms match 173: ok 787 # number of heavy atoms match 173: ok 788 # number of heavy atoms match 173: ok 789 # number of heavy atoms match 173: ok 790 # number of heavy atoms match 173: ok 791 # number of heavy atoms match 173: ok 792 # number of heavy atoms match 173: ok 793 # number of heavy atoms match 173: ok 794 # number of heavy atoms match 173: ok 795 # number of heavy atoms match 173: ok 796 # number of heavy atoms match 173: ok 797 # number of heavy atoms match 173: ok 798 # number of heavy atoms match 173: ok 799 # number of heavy atoms match 173: ok 800 # number of heavy atoms match 173: ok 801 # number of heavy atoms match 173: ok 802 # number of heavy atoms match 173: ok 803 # number of heavy atoms match 173: ok 804 # number of heavy atoms match 173: ok 805 # number of heavy atoms match 173: ok 806 # number of heavy atoms match 173: ok 807 # number of heavy atoms match 173: ok 808 # number of heavy atoms match 173: ok 809 # number of heavy atoms match 173: ok 810 # number of heavy atoms match 173: ok 811 # number of heavy atoms match 173: ok 812 # number of heavy atoms match 173: ok 813 # number of heavy atoms match 173: ok 814 # number of heavy atoms match 173: ok 815 # number of heavy atoms match 173: ok 816 # number of heavy atoms match 173: ok 817 # number of heavy atoms match 173: ok 818 # number of heavy atoms match 173: ok 819 # number of heavy atoms match 173: ok 820 # number of heavy atoms match 173: ok 821 # number of heavy atoms match 173: ok 822 # number of heavy atoms match 173: ok 823 # number of heavy atoms match 173: ok 824 # number of heavy atoms match 173: ok 825 # number of heavy atoms match 173: ok 826 # number of heavy atoms match 173: ok 827 # number of heavy atoms match 173: ok 828 # number of heavy atoms match 173: ok 829 # number of heavy atoms match 173: ok 830 # number of heavy atoms match 173: ok 831 # number of heavy atoms match 173: ok 832 # number of heavy atoms match 173: ok 833 # number of heavy atoms match 173: ok 834 # number of heavy atoms match 173: ok 835 # number of heavy atoms match 173: ok 836 # number of heavy atoms match 173: ok 837 # number of heavy atoms match 173: ok 838 # number of heavy atoms match 173: ok 839 # number of heavy atoms match 173: ok 840 # number of heavy atoms match 173: ok 841 # number of heavy atoms match 173: ok 842 # number of heavy atoms match 173: ok 843 # number of heavy atoms match 173: ok 844 # number of heavy atoms match 173: ok 845 # number of heavy atoms match 173: ok 846 # number of heavy atoms match 173: ok 847 # number of heavy atoms match 173: ok 848 # number of heavy atoms match 173: ok 849 # number of heavy atoms match 173: ok 850 # number of heavy atoms match 173: ok 851 # number of heavy atoms match 173: ok 852 # number of heavy atoms match 173: ok 853 # number of heavy atoms match 173: ok 854 # number of heavy atoms match 173: ok 855 # number of heavy atoms match 173: ok 856 # number of heavy atoms match 173: ok 857 # number of heavy atoms match 173: ok 858 # number of heavy atoms match 173: ok 859 # number of heavy atoms match 173: ok 860 # number of heavy atoms match 173: ok 861 # number of heavy atoms match 173: ok 862 # number of heavy atoms match 173: ok 863 # number of heavy atoms match 173: ok 864 # number of heavy atoms match 173: ok 865 # number of heavy atoms match 173: ok 866 # number of heavy atoms match 173: ok 867 # number of heavy atoms match 173: ok 868 # number of heavy atoms match 173: ok 869 # number of heavy atoms match 173: ok 870 # number of heavy atoms match 173: ok 871 # number of heavy atoms match 173: ok 872 # number of heavy atoms match 173: ok 873 # number of heavy atoms match 173: ok 874 # number of heavy atoms match 173: ok 875 # number of heavy atoms match 173: ok 876 # number of heavy atoms match 173: ok 877 # number of heavy atoms match 173: ok 878 # number of heavy atoms match 173: ok 879 # number of heavy atoms match 173: ok 880 # number of heavy atoms match 173: ok 881 # number of heavy atoms match 173: ok 882 # number of heavy atoms match 173: ok 883 # number of heavy atoms match 173: ok 884 # number of heavy atoms match 173: ok 885 # number of heavy atoms match 173: ok 886 # number of heavy atoms match 173: ok 887 # number of heavy atoms match 173: ok 888 # number of heavy atoms match 173: ok 889 # number of heavy atoms match 173: ok 890 # number of heavy atoms match 173: ok 891 # number of heavy atoms match 173: ok 892 # number of heavy atoms match 173: ok 893 # number of heavy atoms match 173: ok 894 # number of heavy atoms match 173: ok 895 # number of heavy atoms match 173: ok 896 # number of heavy atoms match 173: ok 897 # number of heavy atoms match 173: ok 898 # number of heavy atoms match 173: ok 899 # number of heavy atoms match 173: ok 900 # number of heavy atoms match 173: ok 901 # number of heavy atoms match 173: ok 902 # number of heavy atoms match 173: ok 903 # number of heavy atoms match 173: ok 904 # number of heavy atoms match 173: ok 905 # number of heavy atoms match 173: ok 906 # number of heavy atoms match 173: ok 907 # number of heavy atoms match 173: ok 908 # number of heavy atoms match 173: ok 909 # number of heavy atoms match 173: ok 910 # number of heavy atoms match 173: ok 911 # number of heavy atoms match 173: ok 912 # number of heavy atoms match 173: ok 913 # number of heavy atoms match 173: ok 914 # number of heavy atoms match 173: ok 915 # number of heavy atoms match 173: ok 916 # number of heavy atoms match 173: ok 917 # number of heavy atoms match 173: ok 918 # number of heavy atoms match 173: ok 919 # number of heavy atoms match 173: ok 920 # number of heavy atoms match 173: ok 921 # number of heavy atoms match 173: ok 922 # number of heavy atoms match 173: ok 923 # number of heavy atoms match 173: ok 924 # number of heavy atoms match 173: ok 925 # number of heavy atoms match 173: ok 926 # number of heavy atoms match 173: ok 927 # number of heavy atoms match 173: ok 928 # number of heavy atoms match 173: ok 929 # number of heavy atoms match 173: ok 930 # number of heavy atoms match 173: ok 931 # number of heavy atoms match 173: ok 932 # number of heavy atoms match 173: ok 933 # number of heavy atoms match 173: ok 934 # number of heavy atoms match 173: ok 935 # number of heavy atoms match 173: ok 936 # number of heavy atoms match 173: ok 937 # number of heavy atoms match 173: ok 938 # number of heavy atoms match 173: ok 939 # number of heavy atoms match 173: ok 940 # number of heavy atoms match 173: ok 941 # number of heavy atoms match 173: ok 942 # number of heavy atoms match 173: ok 943 # number of heavy atoms match 173: ok 944 # number of heavy atoms match 173: ok 945 # number of heavy atoms match 173: ok 946 # number of heavy atoms match 173: ok 947 # number of heavy atoms match 173: ok 948 # number of heavy atoms match 173: ok 949 # number of heavy atoms match 173: ok 950 # number of heavy atoms match 173: ok 951 # number of heavy atoms match 173: ok 952 # number of heavy atoms match 173: ok 953 # number of heavy atoms match 173: ok 954 # number of heavy atoms match 173: ok 955 # number of heavy atoms match 173: ok 956 # number of heavy atoms match 173: ok 957 # number of heavy atoms match 173: ok 958 # number of heavy atoms match 173: ok 959 # number of heavy atoms match 173: ok 960 # number of heavy atoms match 173: ok 961 # number of heavy atoms match 173: ok 962 # number of heavy atoms match 173: ok 963 # number of heavy atoms match 173: ok 964 # number of heavy atoms match 173: ok 965 # number of heavy atoms match 173: ok 966 # number of heavy atoms match 173: ok 967 # number of heavy atoms match 173: ok 968 # number of heavy atoms match 173: ok 969 # number of heavy atoms match 173: ok 970 # number of heavy atoms match 173: ok 971 # number of heavy atoms match 173: ok 972 # number of heavy atoms match 173: ok 973 # number of heavy atoms match 173: ok 974 # number of heavy atoms match 173: ok 975 # number of heavy atoms match 173: ok 976 # number of heavy atoms match 173: ok 977 # number of heavy atoms match 173: ok 978 # number of heavy atoms match 173: ok 979 # number of heavy atoms match 173: ok 980 # number of heavy atoms match 173: ok 981 # number of heavy atoms match 173: ok 982 # number of heavy atoms match 173: ok 983 # number of heavy atoms match 173: ok 984 # number of heavy atoms match 173: ok 985 # number of heavy atoms match 173: ok 986 # number of heavy atoms match 173: ok 987 # number of heavy atoms match 173: ok 988 # number of heavy atoms match 173: ok 989 # number of heavy atoms match 173: ok 990 # number of heavy atoms match 173: ok 991 # number of heavy atoms match 173: ok 992 # number of heavy atoms match 173: ok 993 # number of heavy atoms match 173: ok 994 # number of heavy atoms match 173: ok 995 # number of heavy atoms match 173: ok 996 # number of heavy atoms match 173: ok 997 # number of heavy atoms match 173: ok 998 # number of heavy atoms match 193: # Unit tests for OBLogP and OBPSA 193: 1..7 193: ok 1 193: ok 2 # 1.4008 193: ok 3 # 29.46 193: ok 4 # 2.5815 193: ok 5 # 0 193: ok 6 # 2.0264 193: ok 7 # 29.1 182: ok 1 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : cudpas.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 174: ok 1 # dipole 174: ok 2 # charge 174: ok 3 # charge 174: ok 4 # charge 174: ok 5 # charge 174: ok 6 # charge 174: ok 7 # charge 174: ok 8 # charge 174: ok 9 # charge 174: ok 10 # charge 174: ok 11 # charge 174: ok 12 # charge 174: ok 13 # charge 174: ok 14 # charge 174: ok 15 # charge 174: ok 16 # charge 174: ok 17 # charge 174: ok 18 # charge 174: ok 19 # charge 174: ok 20 # charge 174: ok 21 # charge 174: ok 22 # charge 174: ok 23 # charge 174: ok 24 # charge 174: ok 25 # charge 174: ok 26 # charge 174: ok 27 # charge 174: ok 28 # charge 174: ok 29 # charge 174: ok 30 # charge 174: ok 31 # charge 174: ok 32 # charge 174: ok 33 # charge 174: ok 34 # charge 174: ok 35 # charge 174: ok 36 # charge 174: ok 37 # charge 174: ok 38 # charge 174: ok 39 # charge 174: ok 40 # charge 174: ok 41 # dipole 174: ok 42 # charge 174: ok 43 # charge 174: ok 44 # charge 174: ok 45 # charge 174: ok 46 # charge 174: ok 47 # charge 174: ok 48 # charge 174: ok 49 # dipole 174: ok 50 # charge 174: ok 51 # charge 174: ok 52 # charge 174: ok 53 # charge 174: ok 54 # charge 174: ok 55 # charge 174: ok 56 # charge 174: ok 57 # charge 174: ok 58 # charge 174: ok 59 # dipole 174: ok 60 # charge 174: ok 61 # charge 174: ok 62 # charge 174: ok 63 # charge 174: ok 64 # charge 174: ok 65 # charge 174: ok 66 # charge 174: ok 67 # charge 174: ok 68 # dipole 174: ok 69 # charge 174: ok 70 # charge 174: ok 71 # charge 174: ok 72 # charge 174: ok 73 # charge 174: ok 74 # charge 174: ok 75 # charge 174: ok 76 # charge 174: ok 77 # charge 174: ok 78 # charge 174: ok 79 # charge 174: ok 80 # charge 174: ok 81 # charge 174: ok 82 # dipole 174: ok 83 # charge 174: ok 84 # charge 174: ok 85 # charge 174: ok 86 # charge 174: ok 87 # charge 174: ok 88 # charge 174: ok 89 # charge 174: ok 90 # charge 174: ok 91 # charge 174: ok 92 # charge 174: ok 93 # charge 174: ok 94 # charge 174: ok 95 # charge 174: ok 96 # dipole 174: ok 97 # charge 174: ok 98 # charge 174: ok 99 # charge 174: ok 100 # charge 174: ok 101 # charge 174: ok 102 # charge 174: ok 103 # charge 174: ok 104 # charge 174: ok 105 # charge 174: ok 106 # charge 174: ok 107 # charge 174: ok 108 # charge 174: ok 109 # charge 174: ok 110 # charge 174: ok 111 # charge 174: ok 112 # charge 174: ok 113 # charge 174: ok 114 # charge 174: ok 115 # charge 174: ok 116 # charge 174: ok 117 # charge 174: ok 118 # charge 174: ok 119 # charge 174: ok 120 # charge 174: ok 121 # charge 174: ok 122 # charge 174: ok 123 # charge 174: ok 124 # charge 174: ok 125 # charge 174: ok 126 # charge 174: ok 127 # charge 174: ok 128 # charge 174: ok 129 # charge 174: ok 130 # charge 174: ok 131 # charge 174: ok 132 # charge 174: ok 133 # charge 174: ok 134 # charge 174: ok 135 # charge 174: ok 136 # charge 174: ok 137 # charge 174: ok 138 # charge 174: ok 139 # charge 174: ok 140 # charge 174: ok 141 # charge 174: ok 142 # charge 174: ok 143 # charge 174: ok 144 # charge 174: ok 145 # charge 174: ok 146 # charge 174: ok 147 # charge 174: ok 148 # charge 174: ok 149 # charge 174: ok 150 # charge 174: ok 151 # charge 174: ok 152 # charge 174: ok 153 # charge 174: ok 154 # charge 174: ok 155 # charge 174: ok 156 # charge 174: ok 157 # charge 174: ok 158 # charge 174: ok 159 # charge 174: ok 160 # charge 174: ok 161 # charge 174: ok 162 # dipole 174: ok 163 # charge 174: ok 164 # charge 174: ok 165 # charge 174: ok 166 # charge 174: ok 167 # charge 174: ok 168 # charge 174: ok 169 # charge 174: ok 170 # charge 174: ok 171 # charge 174: ok 172 # charge 174: ok 173 # charge 174: ok 174 # charge 174: ok 175 # charge 174: ok 176 # charge 174: ok 177 # charge 174: ok 178 # charge 174: ok 179 # charge 174: ok 180 # charge 174: ok 181 # charge 174: ok 182 # charge 174: ok 183 # charge 174: ok 184 # charge 174: ok 185 # charge 174: ok 186 # charge 174: ok 187 # dipole 174: ok 188 # charge 174: ok 189 # charge 174: ok 190 # charge 174: ok 191 # charge 174: ok 192 # charge 174: ok 193 # charge 174: ok 194 # charge 174: ok 195 # charge 174: ok 196 # charge 174: ok 197 # charge 174: ok 198 # charge 174: ok 199 # charge 174: ok 200 # charge 174: ok 201 # charge 174: ok 202 # charge 174: ok 203 # charge 174: ok 204 # charge 174: ok 205 # charge 174: ok 206 # charge 174: ok 207 # charge 174: ok 208 # charge 174: ok 209 # charge 174: ok 210 # charge 174: ok 211 # charge 174: ok 212 # charge 174: ok 213 # charge 174: ok 214 # charge 174: ok 215 # charge 174: ok 216 # charge 174: ok 217 # charge 174: ok 218 # charge 174: ok 219 # charge 174: ok 220 # charge 174: ok 221 # charge 174: ok 222 # charge 174: ok 223 # charge 174: ok 224 # charge 174: ok 225 # charge 174: ok 226 # charge 174: ok 227 # charge 174: ok 228 # charge 174: ok 229 # charge 174: ok 230 # charge 174: ok 231 # charge 174: ok 232 # charge 174: ok 233 # charge 174: ok 234 # charge 174: ok 235 # charge 174: ok 236 # charge 174: ok 237 # charge 174: ok 238 # charge 174: ok 239 # charge 174: ok 240 # charge 174: ok 241 # charge 174: ok 242 # charge 174: ok 243 # charge 174: ok 244 # charge 174: ok 245 # charge 174: ok 246 # charge 174: ok 247 # charge 174: ok 248 # dipole 174: ok 249 # charge 174: ok 250 # charge 174: ok 251 # charge 174: ok 252 # charge 174: ok 253 # charge 174: ok 254 # charge 174: ok 255 # charge 174: ok 256 # charge 174: ok 257 # charge 174: ok 258 # charge 174: ok 259 # charge 174: ok 260 # charge 174: ok 261 # charge 174: ok 262 # charge 174: ok 263 # charge 174: ok 264 # charge 174: ok 265 # charge 174: ok 266 # charge 174: ok 267 # charge 174: ok 268 # charge 174: ok 269 # charge 174: ok 270 # charge 174: ok 271 # charge 174: ok 272 # charge 174: ok 273 # dipole 174: ok 274 # charge 174: ok 275 # charge 174: ok 276 # charge 174: ok 277 # charge 174: ok 278 # charge 174: ok 279 # charge 174: ok 280 # charge 174: ok 281 # charge 174: ok 282 # charge 174: ok 283 # charge 174: ok 284 # charge 174: ok 285 # charge 174: ok 286 # charge 174: ok 287 # charge 174: ok 288 # charge 174: ok 289 # charge 174: ok 290 # charge 174: ok 291 # charge 174: ok 292 # charge 174: ok 293 # charge 174: ok 294 # charge 174: ok 295 # charge 174: ok 296 # charge 174: ok 297 # charge 174: ok 298 # charge 174: ok 299 # charge 174: ok 300 # charge 174: ok 301 # charge 174: ok 302 # charge 174: ok 303 # charge 174: ok 304 # charge 174: ok 305 # charge 174: ok 306 # charge 174: ok 307 # charge 174: ok 308 # charge 174: ok 309 # charge 174: ok 310 # charge 174: ok 311 # charge 174: ok 312 # charge 174: ok 313 # charge 174: ok 314 # charge 174: ok 315 # charge 174: ok 316 # charge 174: ok 317 # charge 174: ok 318 # charge 174: ok 319 # charge 174: ok 320 # charge 174: ok 321 # charge 174: ok 322 # charge 174: ok 323 # charge 174: ok 324 # charge 174: ok 325 # charge 174: ok 326 # charge 174: ok 327 # charge 174: ok 328 # charge 174: ok 329 # charge 174: ok 330 # charge 174: ok 331 # charge 174: ok 332 # charge 174: ok 333 # charge 174: ok 334 # charge 174: ok 335 # charge 174: ok 336 # charge 174: ok 337 # charge 174: ok 338 # charge 174: ok 339 # charge 174: ok 340 # charge 174: ok 341 # charge 174: ok 342 # charge 174: ok 343 # charge 174: ok 344 # charge 174: ok 345 # charge 174: ok 346 # charge 174: ok 347 # charge 174: ok 348 # dipole 174: ok 349 # charge 174: ok 350 # charge 174: ok 351 # charge 174: ok 352 # charge 174: ok 353 # charge 174: ok 354 # charge 174: ok 355 # charge 174: ok 356 # charge 174: ok 357 # charge 174: ok 358 # charge 174: ok 359 # charge 174: ok 360 # charge 174: ok 361 # charge 174: ok 362 # charge 174: ok 363 # charge 174: ok 364 # charge 174: ok 365 # charge 174: ok 366 # charge 174: ok 367 # charge 174: ok 368 # charge 174: ok 369 # charge 174: ok 370 # charge 174: ok 371 # charge 174: ok 372 # charge 174: ok 373 # charge 174: ok 374 # charge 174: ok 375 # charge 174: ok 376 # charge 174: ok 377 # charge 174: ok 378 # charge 174: ok 379 # charge 174: ok 380 # charge 174: ok 381 # charge 174: ok 382 # charge 174: ok 383 # charge 174: ok 384 # charge 174: ok 385 # charge 174: ok 386 # charge 174: ok 387 # charge 174: ok 388 # charge 174: ok 389 # charge 174: ok 390 # charge 174: ok 391 # dipole 174: ok 392 # charge 174: ok 393 # charge 174: ok 394 # charge 174: ok 395 # charge 174: ok 396 # charge 174: ok 397 # charge 174: ok 398 # charge 174: ok 399 # charge 174: ok 400 # charge 174: ok 401 # charge 174: ok 402 # charge 174: ok 403 # charge 174: ok 404 # charge 174: ok 405 # charge 174: ok 406 # charge 174: ok 407 # charge 174: ok 408 # charge 174: ok 409 # charge 174: ok 410 # charge 174: ok 411 # charge 174: ok 412 # charge 174: ok 413 # charge 174: ok 414 # charge 174: ok 415 # charge 174: ok 416 # charge 174: ok 417 # charge 174: ok 418 # charge 174: ok 419 # charge 174: ok 420 # charge 174: ok 421 # charge 174: ok 422 # charge 174: ok 423 # charge 174: ok 424 # charge 174: ok 425 # charge 174: ok 426 # charge 174: ok 427 # charge 174: ok 428 # charge 174: ok 429 # dipole 174: ok 430 # charge 174: ok 431 # charge 174: ok 432 # charge 174: ok 433 # charge 174: ok 434 # charge 174: ok 435 # charge 174: ok 436 # charge 174: ok 437 # charge 174: ok 438 # charge 174: ok 439 # charge 174: ok 440 # charge 174: ok 441 # charge 174: ok 442 # charge 174: ok 443 # charge 174: ok 444 # charge 174: ok 445 # charge 174: ok 446 # charge 174: ok 447 # charge 174: ok 448 # charge 174: ok 449 # charge 174: ok 450 # charge 174: ok 451 # charge 174: ok 452 # charge 174: ok 453 # charge 174: ok 454 # charge 174: ok 455 # charge 174: ok 456 # charge 174: ok 457 # charge 174: ok 458 # charge 174: ok 459 # charge 174: ok 460 # charge 174: ok 461 # charge 174: ok 462 # charge 174: ok 463 # charge 174: ok 464 # charge 174: ok 465 # charge 174: ok 466 # charge 174: ok 467 # charge 174: ok 468 # charge 174: ok 469 # dipole 174: ok 470 # charge 174: ok 471 # charge 174: ok 472 # charge 174: ok 473 # charge 174: ok 474 # charge 174: ok 475 # charge 174: ok 476 # charge 174: ok 477 # charge 174: ok 478 # charge 174: ok 479 # charge 174: ok 480 # charge 174: ok 481 # charge 174: ok 482 # charge 174: ok 483 # charge 174: ok 484 # charge 174: ok 485 # charge 174: ok 486 # charge 174: ok 487 # charge 174: ok 488 # charge 174: ok 489 # charge 174: ok 490 # charge 174: ok 491 # charge 174: ok 492 # charge 174: ok 493 # charge 174: ok 494 # charge 174: ok 495 # charge 174: ok 496 # charge 174: ok 497 # charge 174: ok 498 # charge 174: ok 499 # charge 174: ok 500 # charge 174: ok 501 # charge 174: ok 502 # charge 174: ok 503 # dipole 174: ok 504 # charge 174: ok 505 # charge 174: ok 506 # charge 174: ok 507 # charge 174: ok 508 # charge 174: ok 509 # charge 174: ok 510 # charge 174: ok 511 # charge 174: ok 512 # charge 174: ok 513 # charge 174: ok 514 # charge 174: ok 515 # charge 174: ok 516 # charge 174: ok 517 # charge 174: ok 518 # charge 174: ok 519 # charge 174: ok 520 # charge 174: ok 521 # charge 174: ok 522 # charge 174: ok 523 # charge 174: ok 524 # charge 174: ok 525 # charge 174: ok 526 # charge 174: ok 527 # charge 174: ok 528 # charge 174: ok 529 # charge 174: ok 530 # charge 174: ok 531 # charge 174: ok 532 # charge 174: ok 533 # charge 174: ok 534 # charge 174: ok 535 # dipole 174: ok 536 # charge 174: ok 537 # charge 174: ok 538 # charge 174: ok 539 # charge 174: ok 540 # charge 174: ok 541 # charge 174: ok 542 # charge 174: ok 543 # charge 174: ok 544 # charge 174: ok 545 # charge 174: ok 546 # charge 174: ok 547 # charge 174: ok 548 # charge 174: ok 549 # charge 174: ok 550 # charge 174: ok 551 # charge 174: ok 552 # charge 174: ok 553 # charge 174: ok 554 # charge 174: ok 555 # charge 174: ok 556 # charge 174: ok 557 # charge 174: ok 558 # charge 174: ok 559 # charge 174: ok 560 # charge 174: ok 561 # charge 174: ok 562 # charge 174: ok 563 # dipole 174: ok 564 # charge 174: ok 565 # charge 174: ok 566 # charge 174: ok 567 # charge 174: ok 568 # charge 174: ok 569 # charge 174: ok 570 # charge 174: ok 571 # charge 174: ok 572 # charge 174: ok 573 # charge 174: ok 574 # charge 174: ok 575 # charge 174: ok 576 # charge 174: ok 577 # charge 174: ok 578 # charge 174: ok 579 # charge 174: ok 580 # charge 174: ok 581 # charge 174: ok 582 # charge 174: ok 583 # charge 174: ok 584 # charge 174: ok 585 # charge 174: ok 586 # charge 174: ok 587 # charge 174: ok 588 # charge 174: ok 589 # charge 174: ok 590 # charge 174: ok 591 # charge 174: ok 592 # charge 174: ok 593 # charge 174: ok 594 # charge 174: ok 595 # charge 174: ok 596 # charge 174: ok 597 # charge 174: ok 598 # charge 174: ok 599 # charge 174: ok 600 # charge 174: ok 601 # charge 174: ok 602 # charge 174: ok 603 # charge 174: ok 604 # charge 174: ok 605 # charge 174: ok 606 # charge 174: ok 607 # charge 174: ok 608 # charge 174: ok 609 # charge 174: ok 610 # charge 174: ok 611 # charge 174: ok 612 # charge 174: ok 613 # charge 174: ok 614 # charge 174: ok 615 # charge 174: ok 616 # charge 174: ok 617 # charge 174: ok 618 # charge 174: ok 619 # charge 174: ok 620 # charge 174: ok 621 # charge 174: ok 622 # charge 174: ok 623 # charge 174: ok 624 # charge 174: ok 625 # charge 174: ok 626 # charge 174: 1..626 177: ok 1 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) 177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) 177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) 177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) 177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) 177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) 177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) 177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) 177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) 177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) 177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) 177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) 177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) 177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) 177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) 177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) 177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) 177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) 177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) 177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) 177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) 177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) 177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) 177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) 177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) 177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) 177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) 177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) 177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) 177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) 177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) 177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) 177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) 177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) 177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) 177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) 177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) 177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) 177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) 177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) 177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) 177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) 177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) 177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) 177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) 177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) 177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) 177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) 177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) 177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) 177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) 177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) 177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) 177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) 177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) 177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) 177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) 177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) 177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) 177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) 177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) 177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) 177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) 177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) 177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) 177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) 177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) 177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) 177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) 177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) 177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) 177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) 177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) 177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) 177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) 177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) 177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) 177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) 177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) 177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) 177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) 177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) 177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) 177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) 177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) 177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) 177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) 177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) 177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) 177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) 177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) 177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) 177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) 177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) 177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) 177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) 177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) 177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) 177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) 177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) 177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) 177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) 177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) 177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) 177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) 177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) 177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) 177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) 177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) 177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) 177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) 177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) 177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) 177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) 177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) 177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) 177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) 177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) 177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) 177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) 177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) 177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) 177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) 177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) 177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) 177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) 177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) 177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) 177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) 177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) 177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) 177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) 177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) 177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) 177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) 177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) 177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) 177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) 177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) 177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) 177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) 177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) 177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) 177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) 177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) 177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) 177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) 177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) 177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) 177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) 177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) 177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) 177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) 177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) 177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) 177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) 177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) 177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) 177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) 177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) 177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) 177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) 177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) 177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) 177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) 177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) 177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) 177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) 177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) 177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) 177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) 177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) 177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) 177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) 177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) 177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) 177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) 177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) 177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) 177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) 177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) 177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) 177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) 177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) 177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) 177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) 177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) 177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) 177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) 177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) 177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) 177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) 177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) 177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) 177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) 177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 2 # gradients 177: ok 3 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45) 177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10) 177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03) 177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00) 177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00) 177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05) 177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03) 177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16) 177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14) 177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02) 177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01) 177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00) 177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00) 177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01) 177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00) 177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01) 177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00) 177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00) 177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04) 177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00) 177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01) 177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00) 177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00) 177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06) 177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01) 177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37) 177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00) 177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00) 177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02) 177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01) 177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00) 177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00) 177: ok 4 # gradients 177: ok 5 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12) 177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45) 177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05) 177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00) 177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00) 177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10) 177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37) 177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02) 177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04) 177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04) 177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02) 177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00) 177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00) 177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05) 177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04) 177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04) 177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00) 177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00) 177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08) 177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46) 177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00) 177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00) 177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00) 177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04) 177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00) 177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03) 177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00) 177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00) 177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04) 177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00) 177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04) 177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00) 177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00) 177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33) 177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39) 177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04) 177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00) 177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00) 177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15) 177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18) 177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07) 177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00) 177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00) 177: ok 6 # gradients 177: ok 7 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10) 177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15) 177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12) 177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00) 177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00) 177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01) 177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02) 177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03) 177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04) 177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04) 177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04) 177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00) 177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00) 177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07) 177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18) 177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14) 177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00) 177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00) 177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16) 177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73) 177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00) 177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00) 177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00) 177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55) 177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06) 177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02) 177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00) 177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00) 177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03) 177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03) 177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01) 177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00) 177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00) 177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17) 177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26) 177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00) 177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00) 177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00) 177: ok 8 # gradients 177: ok 9 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01) 177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01) 177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03) 177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26) 177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02) 177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09) 177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00) 177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00) 177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26) 177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19) 177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09) 177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00) 177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00) 177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28) 177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08) 177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07) 177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00) 177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00) 177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05) 177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00) 177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00) 177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01) 177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01) 177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05) 177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00) 177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00) 177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01) 177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01) 177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05) 177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00) 177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00) 177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15) 177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00) 177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01) 177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00) 177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00) 177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01) 177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01) 177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05) 177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00) 177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00) 177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01) 177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01) 177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05) 177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00) 177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00) 177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08) 177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00) 177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11) 177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00) 177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00) 177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01) 177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01) 177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05) 177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00) 177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00) 177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07) 177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00) 177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09) 177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00) 177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00) 177: ok 10 # gradients 177: ok 11 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00) 177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00) 177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00) 177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05) 177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02) 177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01) 177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00) 177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00) 177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05) 177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16) 177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01) 177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00) 177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00) 177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00) 177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06) 177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00) 177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02) 177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00) 177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00) 177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00) 177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01) 177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01) 177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02) 177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00) 177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00) 177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01) 177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01) 177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02) 177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00) 177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00) 177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09) 177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00) 177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00) 177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01) 177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01) 177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02) 177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00) 177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00) 177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01) 177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01) 177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02) 177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00) 177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00) 177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02) 177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00) 177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02) 177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) 177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) 177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) 177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) 177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) 177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) 177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) 177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) 177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) 177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) 177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) 177: ok 12 # gradients 177: ok 13 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) 177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) 177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) 177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) 177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) 177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) 177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) 177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) 177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) 177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) 177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) 177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) 177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) 177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) 177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) 177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) 177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) 177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) 177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) 177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) 177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) 177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) 177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) 177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) 177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) 177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) 177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) 177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) 177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) 177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) 177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) 177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) 177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) 177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) 177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) 177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) 177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) 177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) 177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) 177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) 177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) 177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) 177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) 177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) 177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) 177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) 177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) 177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) 177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) 177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) 177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) 177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) 177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) 177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) 177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) 177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) 177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) 177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) 177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) 177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) 177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) 177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) 177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) 177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) 177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) 177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) 177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) 177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) 177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) 177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) 177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) 177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) 177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) 177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) 177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) 177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) 177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) 177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) 177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) 177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) 177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) 177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) 177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) 177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) 177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) 177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) 177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) 177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) 177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) 177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) 177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) 177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) 177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) 177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) 177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) 177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) 177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) 177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) 177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) 177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) 177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) 179: ok 1 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 192: # Testing iterators... 192: ok 1 192: ok 2 192: ok 3 192: ok 4 192: ok 5 192: ok 6 192: ok 7 192: ok 8 192: ok 9 192: ok 10 192: ok 11 192: ok 12 192: ok 13 192: ok 14 192: ok 15 192: ok 16 192: ok 17 192: ok 18 192: ok 19 192: ok 20 192: ok 21 192: ok 22 192: ok 23 192: ok 24 192: ok 25 192: ok 26 192: ok 27 192: ok 28 192: ok 29 192: ok 30 192: ok 31 192: ok 32 192: ok 33 192: ok 34 192: ok 35 192: ok 36 192: ok 37 192: ok 38 192: ok 39 192: ok 40 192: ok 41 192: ok 42 192: ok 43 192: ok 44 192: ok 45 192: ok 46 192: ok 47 192: ok 48 192: ok 49 192: ok 50 192: ok 51 192: ok 52 192: ok 53 192: ok 54 192: ok 55 192: ok 56 192: ok 57 192: ok 58 192: ok 59 192: ok 60 192: ok 61 192: ok 62 192: ok 63 192: ok 64 192: ok 65 192: ok 66 192: ok 67 192: ok 68 192: ok 69 192: ok 70 192: ok 71 192: ok 72 192: ok 73 192: ok 74 192: ok 75 192: ok 76 192: ok 77 192: ok 78 192: ok 79 192: ok 80 192: ok 81 192: ok 82 192: ok 83 192: ok 84 192: ok 85 192: ok 86 192: ok 87 192: ok 88 192: ok 89 192: ok 90 192: ok 91 192: ok 92 192: ok 93 192: ok 94 192: ok 95 192: ok 96 192: ok 97 192: ok 98 192: ok 99 192: ok 100 192: ok 101 192: ok 102 192: ok 103 192: ok 104 192: ok 105 192: ok 106 192: ok 107 192: ok 108 192: ok 109 192: ok 110 192: ok 111 192: ok 112 192: ok 113 192: ok 114 192: ok 115 192: ok 116 192: ok 117 192: ok 118 192: ok 119 192: ok 120 192: ok 121 192: ok 122 192: ok 123 192: ok 124 192: ok 125 192: ok 126 192: ok 127 192: ok 128 192: ok 129 192: ok 130 192: ok 131 192: ok 132 192: ok 133 192: ok 134 192: ok 135 192: ok 136 192: ok 137 192: ok 138 192: ok 139 192: ok 140 192: ok 141 192: ok 142 192: ok 143 192: ok 144 192: ok 145 192: ok 146 192: ok 147 192: ok 148 192: ok 149 192: ok 150 192: ok 151 192: ok 152 192: ok 153 192: ok 154 192: ok 155 192: ok 156 192: ok 157 192: ok 158 192: ok 159 192: ok 160 192: ok 161 192: ok 162 192: ok 163 192: ok 164 192: ok 165 192: ok 166 192: ok 167 192: ok 168 192: ok 169 192: ok 170 192: ok 171 192: ok 172 192: ok 173 192: ok 174 192: ok 175 192: ok 176 192: ok 177 192: ok 178 192: ok 179 192: ok 180 192: ok 181 192: ok 182 192: ok 183 192: ok 184 192: ok 185 192: ok 186 192: ok 187 192: ok 188 192: ok 189 192: ok 190 192: ok 191 192: ok 192 192: ok 193 192: ok 194 192: ok 195 192: ok 196 192: ok 197 192: ok 198 192: ok 199 192: ok 200 192: ok 201 192: ok 202 192: ok 203 192: ok 204 192: ok 205 192: ok 206 192: ok 207 192: ok 208 192: ok 209 192: ok 210 192: ok 211 192: ok 212 192: ok 213 192: ok 214 192: ok 215 192: ok 216 192: ok 217 192: ok 218 192: ok 219 192: ok 220 192: ok 221 192: ok 222 192: ok 223 192: ok 224 192: ok 225 192: ok 226 192: ok 227 192: ok 228 192: ok 229 192: ok 230 192: ok 231 192: ok 232 192: ok 233 192: ok 234 192: ok 235 192: ok 236 192: ok 237 192: ok 238 192: ok 239 192: ok 240 192: ok 241 192: ok 242 192: ok 243 192: ok 244 192: ok 245 192: ok 246 192: ok 247 192: ok 248 192: ok 249 192: ok 250 192: ok 251 192: ok 252 192: ok 253 192: ok 254 192: ok 255 192: ok 256 192: ok 257 192: ok 258 192: ok 259 192: ok 260 192: ok 261 192: ok 262 192: ok 263 192: ok 264 192: ok 265 192: ok 266 192: ok 267 192: ok 268 192: ok 269 192: ok 270 192: ok 271 192: ok 272 192: ok 273 192: ok 274 192: ok 275 192: ok 276 192: ok 277 192: ok 278 192: ok 279 192: ok 280 192: ok 281 192: ok 282 192: ok 283 192: ok 284 192: ok 285 192: ok 286 192: ok 287 192: ok 288 192: ok 289 192: ok 290 192: ok 291 192: ok 292 192: ok 293 192: ok 294 192: ok 295 192: ok 296 192: ok 297 192: ok 298 192: ok 299 192: ok 300 192: ok 301 192: ok 302 192: ok 303 192: ok 304 192: ok 305 192: ok 306 192: ok 307 192: ok 308 192: ok 309 192: ok 310 192: ok 311 192: ok 312 192: ok 313 192: ok 314 192: ok 315 192: ok 316 192: ok 317 192: ok 318 192: ok 319 192: ok 320 192: ok 321 192: ok 322 192: ok 323 192: ok 324 192: ok 325 192: ok 326 192: ok 327 192: ok 328 192: ok 329 192: ok 330 192: ok 331 192: ok 332 192: ok 333 192: ok 334 192: ok 335 192: ok 336 192: ok 337 192: ok 338 192: ok 339 192: ok 340 192: ok 341 192: ok 342 192: ok 343 192: ok 344 192: ok 345 192: ok 346 192: ok 347 192: ok 348 192: ok 349 192: ok 350 192: ok 351 192: ok 352 192: ok 353 192: ok 354 192: ok 355 192: ok 356 192: ok 357 192: ok 358 192: ok 359 192: ok 360 192: ok 361 192: ok 362 192: ok 363 192: ok 364 192: ok 365 192: ok 366 192: ok 367 192: ok 368 192: ok 369 192: ok 370 192: ok 371 192: ok 372 192: ok 373 192: ok 374 192: ok 375 192: ok 376 192: ok 377 192: ok 378 192: ok 379 192: ok 380 192: ok 381 192: ok 382 192: ok 383 192: ok 384 192: ok 385 192: ok 386 192: ok 387 192: ok 388 192: ok 389 192: ok 390 192: ok 391 192: ok 392 192: ok 393 192: ok 394 192: ok 395 192: ok 396 192: ok 397 192: ok 398 192: ok 399 192: ok 400 192: ok 401 192: ok 402 192: ok 403 192: ok 404 192: ok 405 192: ok 406 192: ok 407 192: ok 408 192: ok 409 192: ok 410 192: ok 411 192: ok 412 192: ok 413 192: ok 414 192: ok 415 192: ok 416 192: ok 417 192: ok 418 192: ok 419 192: ok 420 192: ok 421 192: ok 422 192: ok 423 192: ok 424 192: ok 425 192: ok 426 192: ok 427 192: ok 428 192: ok 429 192: ok 430 192: ok 431 192: ok 432 192: ok 433 192: ok 434 192: ok 435 192: ok 436 192: ok 437 192: ok 438 192: ok 439 192: ok 440 192: ok 441 192: ok 442 192: ok 443 192: ok 444 192: ok 445 192: ok 446 192: ok 447 192: ok 448 192: ok 449 192: ok 450 192: ok 451 192: ok 452 192: ok 453 192: ok 454 192: ok 455 192: ok 456 192: ok 457 192: ok 458 192: ok 459 192: ok 460 192: ok 461 192: ok 462 192: ok 463 192: ok 464 192: ok 465 192: ok 466 192: ok 467 192: ok 468 192: ok 469 192: ok 470 192: ok 471 192: ok 472 192: ok 473 192: ok 474 192: ok 475 192: ok 476 192: ok 477 192: ok 478 192: ok 479 192: ok 480 192: ok 481 192: ok 482 192: ok 483 192: ok 484 192: ok 485 192: ok 486 192: ok 487 192: ok 488 192: ok 489 192: ok 490 192: ok 491 192: ok 492 192: ok 493 192: ok 494 192: ok 495 192: ok 496 192: ok 497 192: ok 498 192: ok 499 192: ok 500 192: ok 501 192: ok 502 192: ok 503 192: ok 504 192: ok 505 192: ok 506 192: ok 507 192: ok 508 192: ok 509 192: ok 510 192: ok 511 192: ok 512 192: ok 513 192: ok 514 192: ok 515 192: ok 516 192: ok 517 192: ok 518 192: ok 519 192: ok 520 192: ok 521 192: ok 522 192: ok 523 192: ok 524 192: ok 525 192: ok 526 192: ok 527 192: ok 528 192: ok 529 192: ok 530 192: ok 531 192: ok 532 192: ok 533 192: ok 534 192: ok 535 192: ok 536 192: ok 537 192: ok 538 192: ok 539 192: ok 540 192: ok 541 192: ok 542 192: ok 543 192: ok 544 192: ok 545 192: ok 546 192: ok 547 192: ok 548 192: ok 549 192: ok 550 192: ok 551 192: ok 552 192: ok 553 192: ok 554 192: ok 555 192: ok 556 192: ok 557 192: ok 558 192: ok 559 192: ok 560 192: ok 561 192: ok 562 192: ok 563 192: ok 564 192: ok 565 192: ok 566 192: ok 567 192: ok 568 192: ok 569 192: ok 570 192: ok 571 192: ok 572 192: ok 573 192: ok 574 192: ok 575 192: ok 576 192: ok 577 192: ok 578 192: ok 579 192: ok 580 192: ok 581 192: ok 582 192: ok 583 192: ok 584 192: ok 585 192: ok 586 192: ok 587 192: ok 588 192: ok 589 192: ok 590 192: ok 591 192: ok 592 192: ok 593 192: ok 594 192: ok 595 192: ok 596 192: ok 597 192: ok 598 192: ok 599 192: ok 600 192: ok 601 192: ok 602 192: ok 603 192: ok 604 192: ok 605 192: ok 606 192: ok 607 192: ok 608 192: ok 609 192: ok 610 192: ok 611 192: ok 612 192: ok 613 192: ok 614 192: ok 615 192: ok 616 192: ok 617 192: ok 618 192: ok 619 192: ok 620 192: ok 621 192: ok 622 192: ok 623 192: ok 624 192: ok 625 192: ok 626 192: ok 627 192: ok 628 192: ok 629 192: ok 630 192: ok 631 192: ok 632 192: ok 633 192: ok 634 192: ok 635 192: ok 636 192: ok 637 192: ok 638 192: ok 639 192: ok 640 192: ok 641 192: ok 642 192: ok 643 192: ok 644 192: ok 645 192: ok 646 192: ok 647 192: ok 648 192: ok 649 192: ok 650 192: ok 651 192: ok 652 192: ok 653 192: ok 654 192: ok 655 192: ok 656 192: ok 657 192: ok 658 192: ok 659 192: ok 660 192: ok 661 192: ok 662 192: ok 663 192: ok 664 192: ok 665 192: ok 666 192: ok 667 192: ok 668 192: ok 669 192: ok 670 192: ok 671 192: ok 672 192: ok 673 192: ok 674 192: ok 675 192: ok 676 192: ok 677 192: ok 678 192: ok 679 192: ok 680 192: ok 681 192: ok 682 192: ok 683 192: ok 684 192: ok 685 192: ok 686 192: ok 687 192: ok 688 192: ok 689 192: ok 690 192: ok 691 192: ok 692 192: ok 693 192: ok 694 192: ok 695 192: ok 696 192: ok 697 192: ok 698 192: ok 699 192: ok 700 192: ok 701 192: ok 702 192: ok 703 192: ok 704 192: ok 705 192: ok 706 192: ok 707 192: ok 708 192: ok 709 192: ok 710 192: ok 711 192: ok 712 192: ok 713 192: ok 714 192: ok 715 192: ok 716 192: ok 717 192: ok 718 192: ok 719 192: ok 720 192: ok 721 192: ok 722 192: ok 723 192: ok 724 192: ok 725 192: ok 726 192: ok 727 192: ok 728 192: ok 729 192: ok 730 192: ok 731 192: ok 732 192: ok 733 192: ok 734 192: ok 735 192: ok 736 192: ok 737 192: ok 738 192: ok 739 192: ok 740 192: ok 741 192: ok 742 192: ok 743 192: ok 744 192: ok 745 192: ok 746 192: ok 747 192: ok 748 192: ok 749 192: ok 750 192: ok 751 192: ok 752 192: ok 753 192: ok 754 192: ok 755 192: ok 756 192: ok 757 192: ok 758 192: ok 759 192: ok 760 192: ok 761 192: ok 762 192: ok 763 192: ok 764 192: ok 765 192: ok 766 192: ok 767 192: ok 768 192: ok 769 192: ok 770 192: ok 771 192: ok 772 192: ok 773 192: ok 774 192: ok 775 192: ok 776 192: ok 777 192: ok 778 192: ok 779 192: ok 780 192: ok 781 192: ok 782 192: ok 783 192: ok 784 192: ok 785 192: ok 786 192: ok 787 192: ok 788 192: ok 789 192: ok 790 192: ok 791 192: ok 792 192: ok 793 192: ok 794 192: ok 795 192: ok 796 192: ok 797 192: ok 798 192: ok 799 192: ok 800 192: ok 801 192: ok 802 192: ok 803 192: ok 804 192: ok 805 192: ok 806 192: ok 807 192: ok 808 192: ok 809 192: ok 810 192: ok 811 192: ok 812 192: ok 813 192: ok 814 192: ok 815 192: ok 816 192: ok 817 192: ok 818 192: ok 819 192: ok 820 192: ok 821 192: ok 822 192: ok 823 192: ok 824 192: ok 825 192: ok 826 192: ok 827 192: ok 828 192: ok 829 192: ok 830 192: ok 831 192: ok 832 192: ok 833 192: ok 834 192: ok 835 192: ok 836 192: ok 837 192: ok 838 192: ok 839 192: ok 840 192: ok 841 192: ok 842 192: ok 843 192: ok 844 192: ok 845 192: ok 846 192: ok 847 192: ok 848 192: ok 849 192: ok 850 192: ok 851 192: ok 852 192: ok 853 192: ok 854 192: ok 855 192: ok 856 192: ok 857 192: ok 858 192: ok 859 192: ok 860 192: ok 861 192: ok 862 192: ok 863 192: ok 864 192: ok 865 192: ok 866 192: ok 867 192: ok 868 192: ok 869 192: ok 870 192: ok 871 192: ok 872 192: ok 873 192: ok 874 192: ok 875 192: ok 876 192: ok 877 192: ok 878 192: ok 879 192: ok 880 192: ok 881 192: ok 882 192: ok 883 192: ok 884 192: ok 885 192: ok 886 192: ok 887 192: ok 888 192: ok 889 192: ok 890 192: ok 891 192: ok 892 192: ok 893 192: ok 894 192: ok 895 192: ok 896 192: ok 897 192: ok 898 192: ok 899 192: ok 900 192: ok 901 192: ok 902 192: ok 903 192: ok 904 192: ok 905 192: ok 906 192: ok 907 192: ok 908 192: ok 909 192: ok 910 192: ok 911 192: ok 912 192: ok 913 192: ok 914 192: ok 915 192: ok 916 192: ok 917 192: ok 918 192: ok 919 192: ok 920 192: ok 921 192: ok 922 192: ok 923 192: ok 924 192: ok 925 192: ok 926 192: ok 927 192: ok 928 192: ok 929 192: ok 930 192: ok 931 192: ok 932 192: ok 933 192: ok 934 192: ok 935 192: ok 936 192: ok 937 192: ok 938 192: ok 939 192: ok 940 192: ok 941 192: ok 942 192: ok 943 192: ok 944 192: ok 945 192: ok 946 192: ok 947 192: ok 948 192: ok 949 192: ok 950 192: ok 951 192: ok 952 192: ok 953 192: ok 954 192: ok 955 192: ok 956 192: ok 957 192: ok 958 192: ok 959 192: ok 960 192: ok 961 192: ok 962 192: ok 963 192: ok 964 192: ok 965 192: ok 966 192: ok 967 192: ok 968 192: ok 969 192: ok 970 192: ok 971 192: ok 972 192: ok 973 192: ok 974 192: ok 975 192: ok 976 192: ok 977 192: ok 978 192: ok 979 192: ok 980 192: ok 981 192: ok 982 192: ok 983 192: ok 984 192: ok 985 192: ok 986 192: ok 987 192: ok 988 192: ok 989 192: ok 990 192: ok 991 192: ok 992 192: ok 993 192: ok 994 192: ok 995 192: ok 996 192: ok 997 192: ok 998 192: ok 999 192: ok 1000 192: ok 1001 192: ok 1002 192: ok 1003 192: ok 1004 192: ok 1005 192: ok 1006 192: ok 1007 192: ok 1008 192: ok 1009 192: ok 1010 192: ok 1011 192: ok 1012 192: ok 1013 192: ok 1014 192: ok 1015 192: ok 1016 192: ok 1017 192: ok 1018 192: ok 1019 192: ok 1020 192: ok 1021 192: ok 1022 192: ok 1023 192: ok 1024 192: ok 1025 192: ok 1026 192: ok 1027 192: ok 1028 192: ok 1029 192: ok 1030 192: ok 1031 192: ok 1032 192: ok 1033 192: ok 1034 192: ok 1035 192: ok 1036 192: ok 1037 192: ok 1038 192: ok 1039 192: ok 1040 192: ok 1041 192: ok 1042 192: ok 1043 192: ok 1044 192: ok 1045 192: ok 1046 192: ok 1047 192: ok 1048 192: ok 1049 192: ok 1050 192: ok 1051 192: ok 1052 192: ok 1053 192: ok 1054 192: ok 1055 192: ok 1056 192: ok 1057 192: ok 1058 192: ok 1059 192: ok 1060 192: ok 1061 192: ok 1062 192: ok 1063 192: ok 1064 192: ok 1065 192: ok 1066 192: ok 1067 192: ok 1068 192: ok 1069 192: ok 1070 192: ok 1071 192: ok 1072 192: ok 1073 192: ok 1074 192: ok 1075 192: ok 1076 192: ok 1077 192: ok 1078 192: ok 1079 192: ok 1080 192: ok 1081 192: ok 1082 192: ok 1083 192: ok 1084 192: ok 1085 192: ok 1086 192: ok 1087 192: ok 1088 192: ok 1089 192: ok 1090 192: ok 1091 192: ok 1092 192: ok 1093 192: ok 1094 192: ok 1095 192: ok 1096 192: ok 1097 192: ok 1098 192: ok 1099 192: ok 1100 192: ok 1101 192: ok 1102 192: ok 1103 192: ok 1104 192: ok 1105 192: ok 1106 192: ok 1107 192: ok 1108 192: ok 1109 192: ok 1110 192: ok 1111 192: ok 1112 192: ok 1113 192: ok 1114 192: ok 1115 192: ok 1116 192: ok 1117 192: ok 1118 192: ok 1119 192: ok 1120 192: ok 1121 192: ok 1122 192: ok 1123 192: ok 1124 192: ok 1125 192: ok 1126 192: ok 1127 192: ok 1128 192: ok 1129 192: ok 1130 192: ok 1131 192: ok 1132 192: ok 1133 192: ok 1134 192: ok 1135 192: ok 1136 192: ok 1137 192: ok 1138 192: ok 1139 192: ok 1140 192: ok 1141 192: ok 1142 192: ok 1143 192: ok 1144 192: ok 1145 192: ok 1146 192: ok 1147 192: ok 1148 192: ok 1149 192: ok 1150 192: ok 1151 192: ok 1152 192: ok 1153 192: ok 1154 192: ok 1155 192: ok 1156 192: ok 1157 192: ok 1158 192: ok 1159 192: ok 1160 192: ok 1161 192: ok 1162 192: ok 1163 192: ok 1164 192: ok 1165 192: ok 1166 192: ok 1167 192: ok 1168 192: ok 1169 192: ok 1170 192: ok 1171 192: ok 1172 192: ok 1173 192: ok 1174 192: ok 1175 192: ok 1176 192: ok 1177 192: ok 1178 192: ok 1179 192: ok 1180 192: ok 1181 192: ok 1182 192: ok 1183 192: ok 1184 192: ok 1185 192: ok 1186 192: ok 1187 192: ok 1188 192: ok 1189 192: ok 1190 192: ok 1191 192: ok 1192 192: ok 1193 192: ok 1194 192: ok 1195 192: ok 1196 192: ok 1197 192: ok 1198 192: ok 1199 192: ok 1200 192: ok 1201 192: ok 1202 192: ok 1203 192: ok 1204 192: ok 1205 192: ok 1206 192: ok 1207 192: ok 1208 192: ok 1209 192: ok 1210 192: ok 1211 192: ok 1212 192: ok 1213 192: ok 1214 192: ok 1215 192: ok 1216 192: ok 1217 192: ok 1218 192: ok 1219 192: ok 1220 192: ok 1221 192: ok 1222 192: ok 1223 192: ok 1224 192: ok 1225 192: ok 1226 192: ok 1227 192: ok 1228 192: ok 1229 192: ok 1230 192: ok 1231 192: ok 1232 192: ok 1233 192: ok 1234 192: ok 1235 192: ok 1236 192: ok 1237 192: ok 1238 192: ok 1239 192: ok 1240 192: ok 1241 192: ok 1242 192: ok 1243 192: ok 1244 192: ok 1245 192: ok 1246 192: ok 1247 192: ok 1248 192: ok 1249 192: ok 1250 192: ok 1251 192: ok 1252 192: ok 1253 192: ok 1254 192: ok 1255 192: ok 1256 192: ok 1257 192: ok 1258 192: ok 1259 192: ok 1260 192: ok 1261 192: ok 1262 192: ok 1263 192: ok 1264 192: ok 1265 192: ok 1266 192: ok 1267 192: ok 1268 192: ok 1269 192: ok 1270 192: ok 1271 192: ok 1272 192: ok 1273 192: ok 1274 192: ok 1275 192: ok 1276 192: ok 1277 192: ok 1278 192: ok 1279 192: ok 1280 192: ok 1281 192: ok 1282 192: ok 1283 192: ok 1284 192: ok 1285 192: ok 1286 192: ok 1287 192: ok 1288 192: ok 1289 192: ok 1290 192: ok 1291 192: ok 1292 192: ok 1293 192: ok 1294 192: ok 1295 192: ok 1296 192: ok 1297 192: ok 1298 192: ok 1299 192: ok 1300 192: ok 1301 192: ok 1302 192: ok 1303 192: ok 1304 192: ok 1305 192: ok 1306 192: ok 1307 192: ok 1308 192: ok 1309 192: ok 1310 192: ok 1311 192: ok 1312 192: ok 1313 192: ok 1314 192: ok 1315 192: ok 1316 192: ok 1317 192: ok 1318 192: ok 1319 192: ok 1320 192: ok 1321 192: ok 1322 192: ok 1323 192: ok 1324 192: ok 1325 192: ok 1326 192: ok 1327 192: ok 1328 192: ok 1329 192: ok 1330 192: ok 1331 192: ok 1332 192: ok 1333 192: ok 1334 192: ok 1335 192: ok 1336 192: ok 1337 192: ok 1338 192: ok 1339 192: ok 1340 192: ok 1341 192: ok 1342 192: 1..1342 176/229 Test #188: test_formula_1 ................... Passed 1.81 sec 177/229 Test #193: test_logp_psa_1 .................. Passed 1.51 sec 178/229 Test #195: test_math_2 ...................... Passed 1.50 sec test 196 Start 196: test_math_3 196: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" 196: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 196: Environment variables: 196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 196: Test timeout computed to be: 1500 test 197 Start 197: test_math_4 197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" 197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 197: Environment variables: 197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 197: Test timeout computed to be: 1500 test 198 Start 198: test_mol_1 198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" 198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 198: Environment variables: 198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 198: Test timeout computed to be: 1500 178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) 178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) 178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) 178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) 178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) 178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) 178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) 178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) 178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) 178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) 178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) 178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) 178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) 178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) 178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) 178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) 178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) 178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) 178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) 178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) 178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) 178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) 178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) 178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) 178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) 178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) 178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) 178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) 178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) 178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) 178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) 178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) 178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) 178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) 178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) 178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) 178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) 178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) 178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) 178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) 178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) 178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) 178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) 178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) 178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) 178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) 178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) 178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) 178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) 178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) 178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) 178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) 178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) 178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) 178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) 178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) 178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) 178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) 178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) 178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) 178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) 178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) 178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) 178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) 178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) 178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) 178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) 178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) 178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) 178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) 178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) 178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) 178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) 178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) 178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) 178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) 178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) 178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) 178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) 178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) 178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7y_ppg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8d_clw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8i_5ni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9b_ibg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9t_ine.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1map_ket.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1maq_pgu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mau_ltn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbb_eeb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbx_ybt.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbz_iot.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mc1_pcx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1md2_233.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdl_smn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdr_apg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me6_ivs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me7_rvp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1men_gar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mes_dmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mfp_idn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mg0_dfb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mk5_btn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mkv_gel.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mlz_tza.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmb_bat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmp_rss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmq_rrs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmr_srs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn7_abt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn9_rtp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mo9_kpc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mog_rbf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mos_agp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq5_xlc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq6_xld.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqd_shi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqg_iwd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqh_bwd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqj_hwd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrk_fmc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrs_5hu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mts_bx3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mv9_hxa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvn_pco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvt_dtm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mx5_htq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mxc_abp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzc_bne.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzn_bm6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzs_669.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0t_at1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0u_so1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1e_nde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1h_ch1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1m_a3m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n20_3ag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n22_7a8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n23_2bn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n24_bp2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2b_apc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2i_paj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2j_paf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2v_bdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n38_u3h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n46_pfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4g_pyz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4p_grg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4q_mgm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5j_tyd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5m_gmn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5r_prm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5x_tei.sdf 179/229 Test #194: test_math_1 ...................... Passed 1.61 sec 185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) 185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) 185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) 185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) 185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) 185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) 185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) 185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 16 # gradients 185: ok 17 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) 185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) 185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) 185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) 185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) 185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) 185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) 185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) 185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) 185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) 185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) 180/229 Test #174: test_charge_mmff94_1 ............. Passed 2.18 sec 177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) 177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) 177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) 177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) 177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) 177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) 177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) 177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) 177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) 177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) 177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) 177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) 177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) 177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) 177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) 177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) 177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) 177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) 177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) 177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) 177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) 177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) 177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) 177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) 177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) 177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) 177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) 177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) 177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) 177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) 177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) 177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) 177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) 177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) 177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) 177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) 177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) 177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) 177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) 177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) 177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) 177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) 177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) 177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) 177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) 177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) 177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) 177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) 177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) 177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) 177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) 177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) 177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) 177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) 177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) 177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) 177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) 177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) 177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) 177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) 177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) 177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) 177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) 177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) 177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) 177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) 177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) 177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) 177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) 177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) 177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00) 177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01) 177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01) 177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00) 177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00) 177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00) 177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01) 177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01) 177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00) 177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00) 177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09) 177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08) 177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12) 177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00) 177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00) 177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08) 177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06) 177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01) 177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00) 177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00) 177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07) 177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00) 177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03) 177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07) 177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00) 177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00) 177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00) 177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11) 177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01) 177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00) 177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) 177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) 177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) 181/229 Test #192: test_iterators_1 ................. Passed 1.66 sec 180: ok 1 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : cudpas.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 183: ok 1 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: ok 1 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 196: # math: repeating each test 1000 times 196: # Testing MMFF94 Force Field... 196: # math: entering testInversion 196: ok 1 196: ok 2 196: ok 3 196: ok 4 196: ok 5 196: ok 6 196: ok 7 196: ok 8 196: ok 9 196: ok 10 196: ok 11 196: ok 12 196: ok 13 196: ok 14 196: ok 15 196: ok 16 196: ok 17 196: ok 18 196: ok 19 196: ok 20 196: ok 21 196: ok 22 196: ok 23 196: ok 24 196: ok 25 196: ok 26 196: ok 27 196: ok 28 196: ok 29 196: ok 30 196: ok 31 196: ok 32 196: ok 33 196: ok 34 196: ok 35 196: ok 36 196: ok 37 196: ok 38 196: ok 39 196: ok 40 196: ok 41 196: ok 42 196: ok 43 196: ok 44 196: ok 45 196: ok 46 196: ok 47 196: ok 48 196: ok 49 196: ok 50 196: ok 51 196: ok 52 196: ok 53 196: ok 54 196: ok 55 196: ok 56 196: ok 57 196: ok 58 196: ok 59 196: ok 60 196: ok 61 196: ok 62 196: ok 63 196: ok 64 196: ok 65 196: ok 66 196: ok 67 196: ok 68 196: ok 69 196: ok 70 196: ok 71 196: ok 72 196: ok 73 196: ok 74 196: ok 75 196: ok 76 196: ok 77 196: ok 78 196: ok 79 196: ok 80 196: ok 81 196: ok 82 196: ok 83 196: ok 84 196: ok 85 196: ok 86 196: ok 87 196: ok 88 196: ok 89 196: ok 90 196: ok 91 196: ok 92 196: ok 93 196: ok 94 196: ok 95 196: ok 96 196: ok 97 196: ok 98 196: ok 99 196: ok 100 196: ok 101 196: ok 102 196: ok 103 196: ok 104 196: ok 105 196: ok 106 196: ok 107 196: ok 108 196: ok 109 196: ok 110 196: ok 111 196: ok 112 196: ok 113 196: ok 114 196: ok 115 196: ok 116 196: ok 117 196: ok 118 196: ok 119 196: ok 120 196: ok 121 196: ok 122 196: ok 123 196: ok 124 196: ok 125 196: ok 126 196: ok 127 196: ok 128 196: ok 129 196: ok 130 196: ok 131 196: ok 132 196: ok 133 196: ok 134 196: ok 135 196: ok 136 196: ok 137 196: ok 138 196: ok 139 196: ok 140 196: ok 141 196: ok 142 196: ok 143 196: ok 144 196: ok 145 196: ok 146 196: ok 147 196: ok 148 196: ok 149 196: ok 150 196: ok 151 196: ok 152 196: ok 153 196: ok 154 196: ok 155 196: ok 156 196: ok 157 196: ok 158 196: ok 159 196: ok 160 196: ok 161 196: ok 162 196: ok 163 196: ok 164 196: ok 165 196: ok 166 196: ok 167 196: ok 168 196: ok 169 196: ok 170 196: ok 171 196: ok 172 196: ok 173 196: ok 174 196: ok 175 196: ok 176 196: ok 177 196: ok 178 196: ok 179 196: ok 180 196: ok 181 196: ok 182 196: ok 183 196: ok 184 196: ok 185 196: ok 186 196: ok 187 196: ok 188 196: ok 189 196: ok 190 196: ok 191 196: ok 192 196: ok 193 196: ok 194 196: ok 195 196: ok 196 196: ok 197 196: ok 198 196: ok 199 196: ok 200 196: ok 201 196: ok 202 196: ok 203 196: ok 204 196: ok 205 196: ok 206 196: ok 207 196: ok 208 196: ok 209 196: ok 210 196: ok 211 196: ok 212 196: ok 213 196: ok 214 196: ok 215 196: ok 216 196: ok 217 196: ok 218 196: ok 219 196: ok 220 196: ok 221 196: ok 222 196: ok 223 196: ok 224 196: ok 225 196: ok 226 196: ok 227 196: ok 228 196: ok 229 196: ok 230 196: ok 231 196: ok 232 196: ok 233 196: ok 234 196: ok 235 196: ok 236 196: ok 237 196: ok 238 196: ok 239 196: ok 240 196: ok 241 196: ok 242 196: ok 243 196: ok 244 196: ok 245 196: ok 246 196: ok 247 196: ok 248 196: ok 249 196: ok 250 196: ok 251 196: ok 252 196: ok 253 196: ok 254 196: ok 255 196: ok 256 196: ok 257 196: ok 258 196: ok 259 196: ok 260 196: ok 261 196: ok 262 196: ok 263 196: ok 264 196: ok 265 196: ok 266 196: ok 267 196: ok 268 196: ok 269 196: ok 270 196: ok 271 196: ok 272 196: ok 273 196: ok 274 196: ok 275 196: ok 276 196: ok 277 196: ok 278 196: ok 279 196: ok 280 196: ok 281 196: ok 282 196: ok 283 196: ok 284 196: ok 285 196: ok 286 196: ok 287 196: ok 288 196: ok 289 196: ok 290 196: ok 291 196: ok 292 196: ok 293 196: ok 294 196: ok 295 196: ok 296 196: ok 297 196: ok 298 196: ok 299 196: ok 300 196: ok 301 196: ok 302 196: ok 303 196: ok 304 196: ok 305 196: ok 306 196: ok 307 196: ok 308 196: ok 309 196: ok 310 196: ok 311 196: ok 312 196: ok 313 196: ok 314 196: ok 315 196: ok 316 196: ok 317 196: ok 318 196: ok 319 196: ok 320 196: ok 321 196: ok 322 196: ok 323 196: ok 324 196: ok 325 196: ok 326 196: ok 327 196: ok 328 196: ok 329 196: ok 330 196: ok 331 196: ok 332 196: ok 333 196: ok 334 196: ok 335 196: ok 336 196: ok 337 196: ok 338 196: ok 339 196: ok 340 196: ok 341 196: ok 342 196: ok 343 196: ok 344 196: ok 345 196: ok 346 196: ok 347 196: ok 348 196: ok 349 196: ok 350 196: ok 351 196: ok 352 196: ok 353 196: ok 354 196: ok 355 196: ok 356 196: ok 357 196: ok 358 196: ok 359 196: ok 360 196: ok 361 196: ok 362 196: ok 363 196: ok 364 196: ok 365 196: ok 366 196: ok 367 196: ok 368 196: ok 369 196: ok 370 196: ok 371 196: ok 372 196: ok 373 196: ok 374 196: ok 375 196: ok 376 196: ok 377 196: ok 378 196: ok 379 196: ok 380 196: ok 381 196: ok 382 196: ok 383 196: ok 384 196: ok 385 196: ok 386 196: ok 387 196: ok 388 196: ok 389 196: ok 390 196: ok 391 196: ok 392 196: ok 393 196: ok 394 196: ok 395 196: ok 396 196: ok 397 196: ok 398 196: ok 399 196: ok 400 196: ok 401 196: ok 402 196: ok 403 196: ok 404 196: ok 405 196: ok 406 196: ok 407 196: ok 408 196: ok 409 196: ok 410 196: ok 411 196: ok 412 196: ok 413 196: ok 414 196: ok 415 196: ok 416 196: ok 417 196: ok 418 196: ok 419 196: ok 420 196: ok 421 196: ok 422 196: ok 423 196: ok 424 196: ok 425 196: ok 426 196: ok 427 196: ok 428 196: ok 429 196: ok 430 196: ok 431 196: ok 432 196: ok 433 196: ok 434 196: ok 435 196: ok 436 196: ok 437 196: ok 438 196: ok 439 196: ok 440 196: ok 441 196: ok 442 196: ok 443 196: ok 444 196: ok 445 196: ok 446 196: ok 447 196: ok 448 196: ok 449 196: ok 450 196: ok 451 196: ok 452 196: ok 453 196: ok 454 196: ok 455 196: ok 456 196: ok 457 196: ok 458 196: ok 459 196: ok 460 196: ok 461 196: ok 462 196: ok 463 196: ok 464 196: ok 465 196: ok 466 196: ok 467 196: ok 468 196: ok 469 196: ok 470 196: ok 471 196: ok 472 196: ok 473 196: ok 474 196: ok 475 196: ok 476 196: ok 477 196: ok 478 196: ok 479 196: ok 480 196: ok 481 196: ok 482 196: ok 483 196: ok 484 196: ok 485 196: ok 486 196: ok 487 196: ok 488 196: ok 489 196: ok 490 196: ok 491 196: ok 492 196: ok 493 196: ok 494 196: ok 495 196: ok 496 196: ok 497 196: ok 498 196: ok 499 196: ok 500 196: ok 501 196: ok 502 196: ok 503 196: ok 504 196: ok 505 196: ok 506 196: ok 507 196: ok 508 196: ok 509 196: ok 510 196: ok 511 196: ok 512 196: ok 513 196: ok 514 196: ok 515 196: ok 516 196: ok 517 196: ok 518 196: ok 519 196: ok 520 196: ok 521 196: ok 522 196: ok 523 196: ok 524 196: ok 525 196: ok 526 196: ok 527 196: ok 528 196: ok 529 196: ok 530 196: ok 531 196: ok 532 196: ok 533 196: ok 534 196: ok 535 196: ok 536 196: ok 537 196: ok 538 196: ok 539 196: ok 540 196: ok 541 196: ok 542 196: ok 543 196: ok 544 196: ok 545 196: ok 546 196: ok 547 196: ok 548 196: ok 549 196: ok 550 196: ok 551 196: ok 552 196: ok 553 196: ok 554 196: ok 555 196: ok 556 196: ok 557 196: ok 558 196: ok 559 196: ok 560 196: ok 561 196: ok 562 196: ok 563 196: ok 564 196: ok 565 196: ok 566 196: ok 567 196: ok 568 196: ok 569 196: ok 570 196: ok 571 196: ok 572 196: ok 573 196: ok 574 196: ok 575 196: ok 576 196: ok 577 196: ok 578 196: ok 579 196: ok 580 196: ok 581 196: ok 582 196: ok 583 196: ok 584 196: ok 585 196: ok 586 196: ok 587 196: ok 588 196: ok 589 196: ok 590 196: ok 591 196: ok 592 196: ok 593 196: ok 594 196: ok 595 196: ok 596 196: ok 597 196: ok 598 196: ok 599 196: ok 600 196: ok 601 196: ok 602 196: ok 603 196: ok 604 196: ok 605 196: ok 606 196: ok 607 196: ok 608 196: ok 609 196: ok 610 196: ok 611 196: ok 612 196: ok 613 196: ok 614 196: ok 615 196: ok 616 196: ok 617 196: ok 618 196: ok 619 196: ok 620 196: ok 621 196: ok 622 196: ok 623 196: ok 624 196: ok 625 196: ok 626 196: ok 627 196: ok 628 196: ok 629 196: ok 630 196: ok 631 196: ok 632 196: ok 633 196: ok 634 196: ok 635 196: ok 636 196: ok 637 196: ok 638 196: ok 639 196: ok 640 196: ok 641 196: ok 642 196: ok 643 196: ok 644 196: ok 645 196: ok 646 196: ok 647 196: ok 648 196: ok 649 196: ok 650 196: ok 651 196: ok 652 196: ok 653 196: ok 654 196: ok 655 196: ok 656 196: ok 657 196: ok 658 196: ok 659 196: ok 660 196: ok 661 196: ok 662 196: ok 663 196: ok 664 196: ok 665 196: ok 666 196: ok 667 196: ok 668 196: ok 669 196: ok 670 196: ok 671 196: ok 672 196: ok 673 196: ok 674 196: ok 675 196: ok 676 196: ok 677 196: ok 678 196: ok 679 196: ok 680 196: ok 681 196: ok 682 196: ok 683 196: ok 684 196: ok 685 196: ok 686 196: ok 687 196: ok 688 196: ok 689 196: ok 690 196: ok 691 196: ok 692 196: ok 693 196: ok 694 196: ok 695 196: ok 696 196: ok 697 196: ok 698 196: ok 699 196: ok 700 196: ok 701 196: ok 702 196: ok 703 196: ok 704 196: ok 705 196: ok 706 196: ok 707 196: ok 708 196: ok 709 196: ok 710 196: ok 711 196: ok 712 196: ok 713 196: ok 714 196: ok 715 196: ok 716 196: ok 717 196: ok 718 196: ok 719 196: ok 720 196: ok 721 196: ok 722 196: ok 723 196: ok 724 196: ok 725 196: ok 726 196: ok 727 196: ok 728 196: ok 729 196: ok 730 196: ok 731 196: ok 732 196: ok 733 196: ok 734 196: ok 735 196: ok 736 196: ok 737 196: ok 738 196: ok 739 196: ok 740 196: ok 741 196: ok 742 196: ok 743 196: ok 744 196: ok 745 196: ok 746 196: ok 747 196: ok 748 196: ok 749 196: ok 750 196: ok 751 196: ok 752 196: ok 753 196: ok 754 196: ok 755 196: ok 756 196: ok 757 196: ok 758 196: ok 759 196: ok 760 196: ok 761 196: ok 762 196: ok 763 196: ok 764 196: ok 765 196: ok 766 196: ok 767 196: ok 768 196: ok 769 196: ok 770 196: ok 771 196: ok 772 196: ok 773 196: ok 774 196: ok 775 196: ok 776 196: ok 777 196: ok 778 196: ok 779 196: ok 780 196: ok 781 196: ok 782 196: ok 783 196: ok 784 196: ok 785 196: ok 786 196: ok 787 196: ok 788 196: ok 789 196: ok 790 196: ok 791 196: ok 792 196: ok 793 196: ok 794 196: ok 795 196: ok 796 196: ok 797 196: ok 798 196: ok 799 196: ok 800 196: ok 801 196: ok 802 196: ok 803 196: ok 804 196: ok 805 196: ok 806 196: ok 807 196: ok 808 196: ok 809 196: ok 810 196: ok 811 196: ok 812 196: ok 813 196: ok 814 196: ok 815 196: ok 816 196: ok 817 196: ok 818 196: ok 819 196: ok 820 196: ok 821 196: ok 822 196: ok 823 196: ok 824 196: ok 825 196: ok 826 196: ok 827 196: ok 828 196: ok 829 196: ok 830 196: ok 831 196: ok 832 196: ok 833 196: ok 834 196: ok 835 196: ok 836 196: ok 837 196: ok 838 196: ok 839 196: ok 840 196: ok 841 196: ok 842 196: ok 843 196: ok 844 196: ok 845 196: ok 846 196: ok 847 196: ok 848 196: ok 849 196: ok 850 196: ok 851 196: ok 852 196: ok 853 196: ok 854 196: ok 855 196: ok 856 196: ok 857 196: ok 858 196: ok 859 196: ok 860 196: ok 861 196: ok 862 196: ok 863 196: ok 864 196: ok 865 196: ok 866 196: ok 867 196: ok 868 196: ok 869 196: ok 870 196: ok 871 196: ok 872 196: ok 873 196: ok 874 196: ok 875 196: ok 876 196: ok 877 196: ok 878 196: ok 879 196: ok 880 196: ok 881 196: ok 882 196: ok 883 196: ok 884 196: ok 885 196: ok 886 196: ok 887 196: ok 888 196: ok 889 196: ok 890 196: ok 891 196: ok 892 196: ok 893 196: ok 894 196: ok 895 196: ok 896 196: ok 897 196: ok 898 196: ok 899 196: ok 900 196: ok 901 196: ok 902 196: ok 903 196: ok 904 196: ok 905 196: ok 906 196: ok 907 196: ok 908 196: ok 909 196: ok 910 196: ok 911 196: ok 912 196: ok 913 196: ok 914 196: ok 915 196: ok 916 196: ok 917 196: ok 918 196: ok 919 196: ok 920 196: ok 921 196: ok 922 196: ok 923 196: ok 924 196: ok 925 196: ok 926 196: ok 927 196: ok 928 196: ok 929 196: ok 930 196: ok 931 196: ok 932 196: ok 933 196: ok 934 196: ok 935 196: ok 936 196: ok 937 196: ok 938 196: ok 939 196: ok 940 196: ok 941 196: ok 942 196: ok 943 196: ok 944 196: ok 945 196: ok 946 196: ok 947 196: ok 948 196: ok 949 196: ok 950 196: ok 951 196: ok 952 196: ok 953 196: ok 954 196: ok 955 196: ok 956 196: ok 957 196: ok 958 196: ok 959 196: ok 960 196: ok 961 196: ok 962 196: ok 963 196: ok 964 196: ok 965 196: ok 966 196: ok 967 196: ok 968 196: ok 969 196: ok 970 196: ok 971 196: ok 972 196: ok 973 196: ok 974 196: ok 975 196: ok 976 196: ok 977 196: ok 978 196: ok 979 196: ok 980 196: ok 981 196: ok 982 196: ok 983 196: ok 984 196: ok 985 196: ok 986 196: ok 987 196: ok 988 196: ok 989 196: ok 990 196: ok 991 196: ok 992 196: ok 993 196: ok 994 196: ok 995 196: ok 996 196: ok 997 196: ok 998 196: ok 999 196: ok 1000 196: # math: passed testInversion 196: 1..1000 196: # math: all tests are successful 197: # math: repeating each test 1000 times 197: # Testing MMFF94 Force Field... 197: # math: entering testEigenvalues 197: ok 1 197: ok 2 197: ok 3 197: ok 4 197: ok 5 197: ok 6 197: ok 7 197: ok 8 197: ok 9 197: ok 10 197: ok 11 197: ok 12 197: ok 13 197: ok 14 197: ok 15 197: ok 16 197: ok 17 197: ok 18 197: ok 19 197: ok 20 197: ok 21 197: ok 22 197: ok 23 197: ok 24 197: ok 25 197: ok 26 197: ok 27 197: ok 28 197: ok 29 197: ok 30 197: ok 31 197: ok 32 197: ok 33 197: ok 34 197: ok 35 197: ok 36 197: ok 37 197: ok 38 197: ok 39 197: ok 40 197: ok 41 197: ok 42 197: ok 43 197: ok 44 197: ok 45 197: ok 46 197: ok 47 197: ok 48 197: ok 49 197: ok 50 197: ok 51 197: ok 52 197: ok 53 197: ok 54 197: ok 55 197: ok 56 197: ok 57 197: ok 58 197: ok 59 197: ok 60 197: ok 61 197: ok 62 197: ok 63 197: ok 64 197: ok 65 197: ok 66 197: ok 67 197: ok 68 197: ok 69 197: ok 70 197: ok 71 197: ok 72 197: ok 73 197: ok 74 197: ok 75 197: ok 76 197: ok 77 197: ok 78 197: ok 79 197: ok 80 197: ok 81 197: ok 82 197: ok 83 197: ok 84 197: ok 85 197: ok 86 197: ok 87 197: ok 88 197: ok 89 197: ok 90 197: ok 91 197: ok 92 197: ok 93 197: ok 94 197: ok 95 197: ok 96 197: ok 97 197: ok 98 197: ok 99 197: ok 100 197: ok 101 197: ok 102 197: ok 103 197: ok 104 197: ok 105 197: ok 106 197: ok 107 197: ok 108 197: ok 109 197: ok 110 197: ok 111 197: ok 112 197: ok 113 197: ok 114 197: ok 115 197: ok 116 197: ok 117 197: ok 118 197: ok 119 197: ok 120 197: ok 121 197: ok 122 197: ok 123 197: ok 124 197: ok 125 197: ok 126 197: ok 127 197: ok 128 197: ok 129 197: ok 130 197: ok 131 197: ok 132 197: ok 133 197: ok 134 197: ok 135 197: ok 136 197: ok 137 197: ok 138 197: ok 139 197: ok 140 197: ok 141 197: ok 142 197: ok 143 197: ok 144 197: ok 145 197: ok 146 197: ok 147 197: ok 148 197: ok 149 197: ok 150 197: ok 151 197: ok 152 197: ok 153 197: ok 154 197: ok 155 197: ok 156 197: ok 157 197: ok 158 197: ok 159 197: ok 160 197: ok 161 197: ok 162 197: ok 163 197: ok 164 197: ok 165 197: ok 166 197: ok 167 197: ok 168 197: ok 169 197: ok 170 197: ok 171 197: ok 172 197: ok 173 197: ok 174 197: ok 175 197: ok 176 197: ok 177 197: ok 178 197: ok 179 197: ok 180 197: ok 181 197: ok 182 197: ok 183 197: ok 184 197: ok 185 197: ok 186 197: ok 187 197: ok 188 197: ok 189 197: ok 190 197: ok 191 197: ok 192 197: ok 193 197: ok 194 197: ok 195 197: ok 196 197: ok 197 197: ok 198 197: ok 199 197: ok 200 197: ok 201 197: ok 202 197: ok 203 197: ok 204 197: ok 205 197: ok 206 197: ok 207 197: ok 208 197: ok 209 197: ok 210 197: ok 211 197: ok 212 197: ok 213 197: ok 214 197: ok 215 197: ok 216 197: ok 217 197: ok 218 197: ok 219 197: ok 220 197: ok 221 197: ok 222 197: ok 223 197: ok 224 197: ok 225 197: ok 226 197: ok 227 197: ok 228 197: ok 229 197: ok 230 197: ok 231 197: ok 232 197: ok 233 197: ok 234 197: ok 235 197: ok 236 197: ok 237 197: ok 238 197: ok 239 197: ok 240 197: ok 241 197: ok 242 197: ok 243 197: ok 244 197: ok 245 197: ok 246 197: ok 247 197: ok 248 197: ok 249 197: ok 250 197: ok 251 197: ok 252 197: ok 253 197: ok 254 197: ok 255 197: ok 256 197: ok 257 197: ok 258 197: ok 259 197: ok 260 197: ok 261 197: ok 262 197: ok 263 197: ok 264 197: ok 265 197: ok 266 197: ok 267 197: ok 268 197: ok 269 197: ok 270 197: ok 271 197: ok 272 197: ok 273 197: ok 274 197: ok 275 197: ok 276 197: ok 277 197: ok 278 197: ok 279 197: ok 280 197: ok 281 197: ok 282 197: ok 283 197: ok 284 197: ok 285 197: ok 286 197: ok 287 197: ok 288 197: ok 289 197: ok 290 197: ok 291 197: ok 292 197: ok 293 197: ok 294 197: ok 295 197: ok 296 197: ok 297 197: ok 298 197: ok 299 197: ok 300 197: ok 301 197: ok 302 197: ok 303 197: ok 304 197: ok 305 197: ok 306 197: ok 307 197: ok 308 197: ok 309 197: ok 310 197: ok 311 197: ok 312 197: ok 313 197: ok 314 197: ok 315 197: ok 316 197: ok 317 197: ok 318 197: ok 319 197: ok 320 197: ok 321 197: ok 322 197: ok 323 197: ok 324 197: ok 325 197: ok 326 197: ok 327 197: ok 328 197: ok 329 197: ok 330 197: ok 331 197: ok 332 197: ok 333 197: ok 334 197: ok 335 197: ok 336 197: ok 337 197: ok 338 197: ok 339 197: ok 340 197: ok 341 197: ok 342 197: ok 343 197: ok 344 197: ok 345 197: ok 346 197: ok 347 197: ok 348 197: ok 349 197: ok 350 197: ok 351 197: ok 352 197: ok 353 197: ok 354 197: ok 355 197: ok 356 197: ok 357 197: ok 358 197: ok 359 197: ok 360 197: ok 361 197: ok 362 197: ok 363 197: ok 364 197: ok 365 197: ok 366 197: ok 367 197: ok 368 197: ok 369 197: ok 370 197: ok 371 197: ok 372 197: ok 373 197: ok 374 197: ok 375 197: ok 376 197: ok 377 197: ok 378 197: ok 379 197: ok 380 197: ok 381 197: ok 382 197: ok 383 197: ok 384 197: ok 385 197: ok 386 197: ok 387 197: ok 388 197: ok 389 197: ok 390 197: ok 391 197: ok 392 197: ok 393 197: ok 394 197: ok 395 197: ok 396 197: ok 397 197: ok 398 197: ok 399 197: ok 400 197: ok 401 197: ok 402 197: ok 403 197: ok 404 197: ok 405 197: ok 406 197: ok 407 197: ok 408 197: ok 409 197: ok 410 197: ok 411 197: ok 412 197: ok 413 197: ok 414 197: ok 415 197: ok 416 197: ok 417 197: ok 418 197: ok 419 197: ok 420 197: ok 421 197: ok 422 197: ok 423 197: ok 424 197: ok 425 197: ok 426 197: ok 427 197: ok 428 197: ok 429 197: ok 430 197: ok 431 197: ok 432 197: ok 433 197: ok 434 197: ok 435 197: ok 436 197: ok 437 197: ok 438 197: ok 439 197: ok 440 197: ok 441 197: ok 442 197: ok 443 197: ok 444 197: ok 445 197: ok 446 197: ok 447 197: ok 448 197: ok 449 197: ok 450 197: ok 451 197: ok 452 197: ok 453 197: ok 454 197: ok 455 197: ok 456 197: ok 457 197: ok 458 197: ok 459 197: ok 460 197: ok 461 197: ok 462 197: ok 463 197: ok 464 197: ok 465 197: ok 466 197: ok 467 197: ok 468 197: ok 469 197: ok 470 197: ok 471 197: ok 472 197: ok 473 197: ok 474 197: ok 475 197: ok 476 197: ok 477 197: ok 478 197: ok 479 197: ok 480 197: ok 481 197: ok 482 197: ok 483 197: ok 484 197: ok 485 197: ok 486 197: ok 487 197: ok 488 197: ok 489 197: ok 490 197: ok 491 197: ok 492 197: ok 493 197: ok 494 197: ok 495 197: ok 496 197: ok 497 197: ok 498 197: ok 499 197: ok 500 197: ok 501 197: ok 502 197: ok 503 197: ok 504 197: ok 505 197: ok 506 197: ok 507 197: ok 508 197: ok 509 197: ok 510 197: ok 511 197: ok 512 197: ok 513 197: ok 514 197: ok 515 197: ok 516 197: ok 517 197: ok 518 197: ok 519 197: ok 520 197: ok 521 197: ok 522 197: ok 523 197: ok 524 197: ok 525 197: ok 526 197: ok 527 197: ok 528 197: ok 529 197: ok 530 197: ok 531 197: ok 532 197: ok 533 197: ok 534 197: ok 535 197: ok 536 197: ok 537 197: ok 538 197: ok 539 197: ok 540 197: ok 541 197: ok 542 197: ok 543 197: ok 544 197: ok 545 197: ok 546 197: ok 547 197: ok 548 197: ok 549 197: ok 550 197: ok 551 197: ok 552 197: ok 553 197: ok 554 197: ok 555 197: ok 556 197: ok 557 197: ok 558 197: ok 559 197: ok 560 197: ok 561 197: ok 562 197: ok 563 197: ok 564 197: ok 565 197: ok 566 197: ok 567 197: ok 568 197: ok 569 197: ok 570 197: ok 571 197: ok 572 197: ok 573 197: ok 574 197: ok 575 197: ok 576 197: ok 577 197: ok 578 197: ok 579 197: ok 580 197: ok 581 197: ok 582 197: ok 583 197: ok 584 197: ok 585 197: ok 586 197: ok 587 197: ok 588 197: ok 589 197: ok 590 197: ok 591 197: ok 592 197: ok 593 197: ok 594 197: ok 595 197: ok 596 197: ok 597 197: ok 598 197: ok 599 197: ok 600 197: ok 601 197: ok 602 197: ok 603 197: ok 604 197: ok 605 197: ok 606 197: ok 607 197: ok 608 197: ok 609 197: ok 610 197: ok 611 197: ok 612 197: ok 613 197: ok 614 197: ok 615 197: ok 616 197: ok 617 197: ok 618 197: ok 619 197: ok 620 197: ok 621 197: ok 622 197: ok 623 197: ok 624 197: ok 625 197: ok 626 197: ok 627 197: ok 628 197: ok 629 197: ok 630 197: ok 631 197: ok 632 197: ok 633 197: ok 634 197: ok 635 197: ok 636 197: ok 637 197: ok 638 197: ok 639 197: ok 640 197: ok 641 197: ok 642 197: ok 643 197: ok 644 197: ok 645 197: ok 646 197: ok 647 197: ok 648 197: ok 649 197: ok 650 197: ok 651 197: ok 652 197: ok 653 197: ok 654 197: ok 655 197: ok 656 197: ok 657 197: ok 658 197: ok 659 197: ok 660 197: ok 661 197: ok 662 197: ok 663 197: ok 664 197: ok 665 197: ok 666 197: ok 667 197: ok 668 197: ok 669 197: ok 670 197: ok 671 197: ok 672 197: ok 673 197: ok 674 197: ok 675 197: ok 676 197: ok 677 197: ok 678 197: ok 679 197: ok 680 197: ok 681 197: ok 682 197: ok 683 197: ok 684 197: ok 685 197: ok 686 197: ok 687 197: ok 688 197: ok 689 197: ok 690 197: ok 691 197: ok 692 197: ok 693 197: ok 694 197: ok 695 197: ok 696 197: ok 697 197: ok 698 197: ok 699 197: ok 700 197: ok 701 197: ok 702 197: ok 703 197: ok 704 197: ok 705 197: ok 706 197: ok 707 197: ok 708 197: ok 709 197: ok 710 197: ok 711 197: ok 712 197: ok 713 197: ok 714 197: ok 715 197: ok 716 197: ok 717 197: ok 718 197: ok 719 197: ok 720 197: ok 721 197: ok 722 197: ok 723 197: ok 724 197: ok 725 197: ok 726 197: ok 727 197: ok 728 197: ok 729 197: ok 730 197: ok 731 197: ok 732 197: ok 733 197: ok 734 197: ok 735 197: ok 736 197: ok 737 197: ok 738 197: ok 739 197: ok 740 197: ok 741 197: ok 742 197: ok 743 197: ok 744 197: ok 745 197: ok 746 197: ok 747 197: ok 748 197: ok 749 197: ok 750 197: ok 751 197: ok 752 197: ok 753 197: ok 754 197: ok 755 197: ok 756 197: ok 757 197: ok 758 197: ok 759 197: ok 760 197: ok 761 197: ok 762 197: ok 763 197: ok 764 197: ok 765 197: ok 766 197: ok 767 197: ok 768 197: ok 769 197: ok 770 197: ok 771 197: ok 772 197: ok 773 197: ok 774 197: ok 775 197: ok 776 197: ok 777 197: ok 778 197: ok 779 197: ok 780 197: ok 781 197: ok 782 197: ok 783 197: ok 784 197: ok 785 197: ok 786 197: ok 787 197: ok 788 197: ok 789 197: ok 790 197: ok 791 197: ok 792 197: ok 793 197: ok 794 197: ok 795 197: ok 796 197: ok 797 197: ok 798 197: ok 799 197: ok 800 197: ok 801 197: ok 802 197: ok 803 197: ok 804 197: ok 805 197: ok 806 197: ok 807 197: ok 808 197: ok 809 197: ok 810 197: ok 811 197: ok 812 197: ok 813 197: ok 814 197: ok 815 197: ok 816 197: ok 817 197: ok 818 197: ok 819 197: ok 820 197: ok 821 197: ok 822 197: ok 823 197: ok 824 197: ok 825 197: ok 826 197: ok 827 197: ok 828 197: ok 829 197: ok 830 197: ok 831 197: ok 832 197: ok 833 197: ok 834 197: ok 835 197: ok 836 197: ok 837 197: ok 838 197: ok 839 197: ok 840 197: ok 841 197: ok 842 197: ok 843 197: ok 844 197: ok 845 197: ok 846 197: ok 847 197: ok 848 197: ok 849 197: ok 850 197: ok 851 197: ok 852 197: ok 853 197: ok 854 197: ok 855 197: ok 856 197: ok 857 197: ok 858 197: ok 859 197: ok 860 197: ok 861 197: ok 862 197: ok 863 197: ok 864 197: ok 865 197: ok 866 197: ok 867 197: ok 868 197: ok 869 197: ok 870 197: ok 871 197: ok 872 197: ok 873 197: ok 874 197: ok 875 197: ok 876 197: ok 877 197: ok 878 197: ok 879 197: ok 880 197: ok 881 197: ok 882 197: ok 883 197: ok 884 197: ok 885 197: ok 886 197: ok 887 197: ok 888 197: ok 889 197: ok 890 197: ok 891 197: ok 892 197: ok 893 197: ok 894 197: ok 895 197: ok 896 197: ok 897 197: ok 898 197: ok 899 197: ok 900 197: ok 901 197: ok 902 197: ok 903 197: ok 904 197: ok 905 197: ok 906 197: ok 907 197: ok 908 197: ok 909 197: ok 910 197: ok 911 197: ok 912 197: ok 913 197: ok 914 197: ok 915 197: ok 916 197: ok 917 197: ok 918 197: ok 919 197: ok 920 197: ok 921 197: ok 922 197: ok 923 197: ok 924 197: ok 925 197: ok 926 197: ok 927 197: ok 928 197: ok 929 197: ok 930 197: ok 931 197: ok 932 197: ok 933 197: ok 934 197: ok 935 197: ok 936 197: ok 937 197: ok 938 197: ok 939 197: ok 940 197: ok 941 197: ok 942 197: ok 943 197: ok 944 197: ok 945 197: ok 946 197: ok 947 197: ok 948 197: ok 949 197: ok 950 197: ok 951 197: ok 952 197: ok 953 197: ok 954 197: ok 955 197: ok 956 197: ok 957 197: ok 958 197: ok 959 197: ok 960 197: ok 961 197: ok 962 197: ok 963 197: ok 964 197: ok 965 197: ok 966 197: ok 967 197: ok 968 197: ok 969 197: ok 970 197: ok 971 197: ok 972 197: ok 973 197: ok 974 197: ok 975 197: ok 976 197: ok 977 197: ok 978 197: ok 979 197: ok 980 197: ok 981 197: ok 982 197: ok 983 197: ok 984 197: ok 985 197: ok 986 197: ok 987 197: ok 988 197: ok 989 197: ok 990 197: ok 991 197: ok 992 197: ok 993 197: ok 994 197: ok 995 197: ok 996 197: ok 997 197: ok 998 197: ok 999 197: ok 1000 197: ok 1001 197: ok 1002 197: ok 1003 197: ok 1004 197: ok 1005 197: ok 1006 197: ok 1007 197: ok 1008 197: ok 1009 197: ok 1010 197: ok 1011 197: ok 1012 197: ok 1013 197: ok 1014 197: ok 1015 197: ok 1016 197: ok 1017 197: ok 1018 197: ok 1019 197: ok 1020 197: ok 1021 197: ok 1022 197: ok 1023 197: ok 1024 197: ok 1025 197: ok 1026 197: ok 1027 197: ok 1028 197: ok 1029 197: ok 1030 197: ok 1031 197: ok 1032 197: ok 1033 197: ok 1034 197: ok 1035 197: ok 1036 197: ok 1037 197: ok 1038 197: ok 1039 197: ok 1040 197: ok 1041 197: ok 1042 197: ok 1043 197: ok 1044 197: ok 1045 197: ok 1046 197: ok 1047 197: ok 1048 197: ok 1049 197: ok 1050 197: ok 1051 197: ok 1052 197: ok 1053 197: ok 1054 197: ok 1055 197: ok 1056 197: ok 1057 197: ok 1058 197: ok 1059 197: ok 1060 197: ok 1061 197: ok 1062 197: ok 1063 197: ok 1064 197: ok 1065 197: ok 1066 197: ok 1067 197: ok 1068 197: ok 1069 197: ok 1070 197: ok 1071 197: ok 1072 197: ok 1073 197: ok 1074 197: ok 1075 197: ok 1076 197: ok 1077 197: ok 1078 197: ok 1079 197: ok 1080 197: ok 1081 197: ok 1082 197: ok 1083 197: ok 1084 197: ok 1085 197: ok 1086 197: ok 1087 197: ok 1088 197: ok 1089 197: ok 1090 197: ok 1091 197: ok 1092 197: ok 1093 197: ok 1094 197: ok 1095 197: ok 1096 197: ok 1097 197: ok 1098 197: ok 1099 197: ok 1100 197: ok 1101 197: ok 1102 197: ok 1103 197: ok 1104 197: ok 1105 197: ok 1106 197: ok 1107 197: ok 1108 197: ok 1109 197: ok 1110 197: ok 1111 197: ok 1112 197: ok 1113 197: ok 1114 197: ok 1115 197: ok 1116 197: ok 1117 197: ok 1118 197: ok 1119 197: ok 1120 197: ok 1121 197: ok 1122 197: ok 1123 197: ok 1124 197: ok 1125 197: ok 1126 197: ok 1127 197: ok 1128 197: ok 1129 197: ok 1130 197: ok 1131 197: ok 1132 197: ok 1133 197: ok 1134 197: ok 1135 197: ok 1136 197: ok 1137 197: ok 1138 197: ok 1139 197: ok 1140 197: ok 1141 197: ok 1142 197: ok 1143 197: ok 1144 197: ok 1145 197: ok 1146 197: ok 1147 197: ok 1148 197: ok 1149 197: ok 1150 197: ok 1151 197: ok 1152 197: ok 1153 197: ok 1154 197: ok 1155 197: ok 1156 197: ok 1157 197: ok 1158 197: ok 1159 197: ok 1160 197: ok 1161 197: ok 1162 197: ok 1163 197: ok 1164 197: ok 1165 197: ok 1166 197: ok 1167 197: ok 1168 197: ok 1169 197: ok 1170 197: ok 1171 197: ok 1172 197: ok 1173 197: ok 1174 197: ok 1175 197: ok 1176 197: ok 1177 197: ok 1178 197: ok 1179 197: ok 1180 197: ok 1181 197: ok 1182 197: ok 1183 197: ok 1184 197: ok 1185 197: ok 1186 197: ok 1187 197: ok 1188 197: ok 1189 197: ok 1190 197: ok 1191 197: ok 1192 197: ok 1193 197: ok 1194 197: ok 1195 197: ok 1196 197: ok 1197 197: ok 1198 197: ok 1199 197: ok 1200 197: ok 1201 197: ok 1202 197: ok 1203 197: ok 1204 197: ok 1205 197: ok 1206 197: ok 1207 197: ok 1208 197: ok 1209 197: ok 1210 197: ok 1211 197: ok 1212 197: ok 1213 197: ok 1214 197: ok 1215 197: ok 1216 197: ok 1217 197: ok 1218 197: ok 1219 197: ok 1220 197: ok 1221 197: ok 1222 197: ok 1223 197: ok 1224 197: ok 1225 197: ok 1226 197: ok 1227 197: ok 1228 197: ok 1229 197: ok 1230 197: ok 1231 197: ok 1232 197: ok 1233 197: ok 1234 197: ok 1235 197: ok 1236 197: ok 1237 197: ok 1238 197: ok 1239 197: ok 1240 197: ok 1241 197: ok 1242 197: ok 1243 197: ok 1244 197: ok 1245 197: ok 1246 197: ok 1247 197: ok 1248 197: ok 1249 197: ok 1250 197: ok 1251 197: ok 1252 197: ok 1253 197: ok 1254 197: ok 1255 197: ok 1256 197: ok 1257 197: ok 1258 197: ok 1259 197: ok 1260 197: ok 1261 197: ok 1262 197: ok 1263 197: ok 1264 197: ok 1265 197: ok 1266 197: ok 1267 197: ok 1268 197: ok 1269 197: ok 1270 197: ok 1271 197: ok 1272 197: ok 1273 197: ok 1274 197: ok 1275 197: ok 1276 197: ok 1277 197: ok 1278 197: ok 1279 197: ok 1280 197: ok 1281 197: ok 1282 197: ok 1283 197: ok 1284 197: ok 1285 197: ok 1286 197: ok 1287 197: ok 1288 197: ok 1289 197: ok 1290 197: ok 1291 197: ok 1292 197: ok 1293 197: ok 1294 197: ok 1295 197: ok 1296 197: ok 1297 197: ok 1298 197: ok 1299 197: ok 1300 197: ok 1301 197: ok 1302 197: ok 1303 197: ok 1304 197: ok 1305 197: ok 1306 197: ok 1307 197: ok 1308 197: ok 1309 197: ok 1310 197: ok 1311 197: ok 1312 197: ok 1313 197: ok 1314 197: ok 1315 197: ok 1316 197: ok 1317 197: ok 1318 197: ok 1319 197: ok 1320 197: ok 1321 197: ok 1322 197: ok 1323 197: ok 1324 197: ok 1325 197: ok 1326 197: ok 1327 197: ok 1328 197: ok 1329 197: ok 1330 197: ok 1331 197: ok 1332 197: ok 1333 197: ok 1334 197: ok 1335 197: ok 1336 197: ok 1337 197: ok 1338 197: ok 1339 197: ok 1340 197: ok 1341 197: ok 1342 197: ok 1343 197: ok 1344 197: ok 1345 197: ok 1346 197: ok 1347 197: ok 1348 197: ok 1349 197: ok 1350 197: ok 1351 197: ok 1352 197: ok 1353 197: ok 1354 197: ok 1355 197: ok 1356 197: ok 1357 197: ok 1358 197: ok 1359 197: ok 1360 197: ok 1361 197: ok 1362 197: ok 1363 197: ok 1364 197: ok 1365 197: ok 1366 197: ok 1367 197: ok 1368 197: ok 1369 197: ok 1370 197: ok 1371 197: ok 1372 197: ok 1373 197: ok 1374 197: ok 1375 197: ok 1376 197: ok 1377 197: ok 1378 197: ok 1379 197: ok 1380 197: ok 1381 197: ok 1382 197: ok 1383 197: ok 1384 197: ok 1385 197: ok 1386 197: ok 1387 197: ok 1388 197: ok 1389 197: ok 1390 197: ok 1391 197: ok 1392 197: ok 1393 197: ok 1394 197: ok 1395 197: ok 1396 197: ok 1397 197: ok 1398 197: ok 1399 197: ok 1400 197: ok 1401 197: ok 1402 197: ok 1403 197: ok 1404 197: ok 1405 197: ok 1406 197: ok 1407 197: ok 1408 197: ok 1409 197: ok 1410 197: ok 1411 197: ok 1412 197: ok 1413 197: ok 1414 197: ok 1415 197: ok 1416 197: ok 1417 197: ok 1418 197: ok 1419 197: ok 1420 197: ok 1421 197: ok 1422 197: ok 1423 197: ok 1424 197: ok 1425 197: ok 1426 197: ok 1427 197: ok 1428 197: ok 1429 197: ok 1430 197: ok 1431 197: ok 1432 197: ok 1433 197: ok 1434 197: ok 1435 197: ok 1436 197: ok 1437 197: ok 1438 197: ok 1439 197: ok 1440 197: ok 1441 197: ok 1442 197: ok 1443 197: ok 1444 197: ok 1445 197: ok 1446 197: ok 1447 197: ok 1448 197: ok 1449 197: ok 1450 197: ok 1451 197: ok 1452 197: ok 1453 197: ok 1454 197: ok 1455 197: ok 1456 197: ok 1457 197: ok 1458 197: ok 1459 197: ok 1460 197: ok 1461 197: ok 1462 197: ok 1463 197: ok 1464 197: ok 1465 197: ok 1466 197: ok 1467 197: ok 1468 197: ok 1469 197: ok 1470 197: ok 1471 197: ok 1472 197: ok 1473 197: ok 1474 197: ok 1475 197: ok 1476 197: ok 1477 197: ok 1478 197: ok 1479 197: ok 1480 197: ok 1481 197: ok 1482 197: ok 1483 197: ok 1484 197: ok 1485 197: ok 1486 197: ok 1487 197: ok 1488 197: ok 1489 197: ok 1490 197: ok 1491 197: ok 1492 197: ok 1493 197: ok 1494 197: ok 1495 197: ok 1496 197: ok 1497 197: ok 1498 197: ok 1499 197: ok 1500 197: ok 1501 197: ok 1502 197: ok 1503 197: ok 1504 197: ok 1505 197: ok 1506 197: ok 1507 197: ok 1508 197: ok 1509 197: ok 1510 197: ok 1511 197: ok 1512 197: ok 1513 197: ok 1514 197: ok 1515 197: ok 1516 197: ok 1517 197: ok 1518 197: ok 1519 197: ok 1520 197: ok 1521 197: ok 1522 197: ok 1523 197: ok 1524 197: ok 1525 197: ok 1526 197: ok 1527 197: ok 1528 197: ok 1529 197: ok 1530 197: ok 1531 197: ok 1532 197: ok 1533 197: ok 1534 197: ok 1535 197: ok 1536 197: ok 1537 197: ok 1538 197: ok 1539 197: ok 1540 197: ok 1541 197: ok 1542 197: ok 1543 197: ok 1544 197: ok 1545 197: ok 1546 197: ok 1547 197: ok 1548 197: ok 1549 197: ok 1550 197: ok 1551 197: ok 1552 197: ok 1553 197: ok 1554 197: ok 1555 197: ok 1556 197: ok 1557 197: ok 1558 197: ok 1559 197: ok 1560 197: ok 1561 197: ok 1562 197: ok 1563 197: ok 1564 197: ok 1565 197: ok 1566 197: ok 1567 197: ok 1568 197: ok 1569 197: ok 1570 197: ok 1571 197: ok 1572 197: ok 1573 197: ok 1574 197: ok 1575 197: ok 1576 197: ok 1577 197: ok 1578 197: ok 1579 197: ok 1580 197: ok 1581 197: ok 1582 197: ok 1583 197: ok 1584 197: ok 1585 197: ok 1586 197: ok 1587 197: ok 1588 197: ok 1589 197: ok 1590 197: ok 1591 197: ok 1592 197: ok 1593 197: ok 1594 197: ok 1595 197: ok 1596 197: ok 1597 197: ok 1598 197: ok 1599 197: ok 1600 197: ok 1601 197: ok 1602 197: ok 1603 197: ok 1604 197: ok 1605 197: ok 1606 197: ok 1607 197: ok 1608 197: ok 1609 197: ok 1610 197: ok 1611 197: ok 1612 197: ok 1613 197: ok 1614 197: ok 1615 197: ok 1616 197: ok 1617 197: ok 1618 197: ok 1619 197: ok 1620 197: ok 1621 197: ok 1622 197: ok 1623 197: ok 1624 197: ok 1625 197: ok 1626 197: ok 1627 197: ok 1628 197: ok 1629 197: ok 1630 197: ok 1631 197: ok 1632 197: ok 1633 197: ok 1634 197: ok 1635 197: ok 1636 197: ok 1637 197: ok 1638 197: ok 1639 197: ok 1640 197: ok 1641 197: ok 1642 197: ok 1643 197: ok 1644 197: ok 1645 197: ok 1646 197: ok 1647 197: ok 1648 197: ok 1649 197: ok 1650 197: ok 1651 197: ok 1652 197: ok 1653 197: ok 1654 197: ok 1655 197: ok 1656 197: ok 1657 197: ok 1658 197: ok 1659 197: ok 1660 197: ok 1661 197: ok 1662 197: ok 1663 197: ok 1664 197: ok 1665 197: ok 1666 197: ok 1667 197: ok 1668 197: ok 1669 197: ok 1670 197: ok 1671 197: ok 1672 197: ok 1673 197: ok 1674 197: ok 1675 197: ok 1676 197: ok 1677 197: ok 1678 197: ok 1679 197: ok 1680 197: ok 1681 197: ok 1682 197: ok 1683 197: ok 1684 197: ok 1685 197: ok 1686 197: ok 1687 197: ok 1688 197: ok 1689 197: ok 1690 197: ok 1691 197: ok 1692 197: ok 1693 197: ok 1694 197: ok 1695 197: ok 1696 197: ok 1697 197: ok 1698 197: ok 1699 197: ok 1700 197: ok 1701 197: ok 1702 197: ok 1703 197: ok 1704 197: ok 1705 197: ok 1706 197: ok 1707 197: ok 1708 197: ok 1709 197: ok 1710 197: ok 1711 197: ok 1712 197: ok 1713 197: ok 1714 197: ok 1715 197: ok 1716 197: ok 1717 197: ok 1718 197: ok 1719 197: ok 1720 197: ok 1721 197: ok 1722 197: ok 1723 197: ok 1724 197: ok 1725 197: ok 1726 197: ok 1727 197: ok 1728 197: ok 1729 197: ok 1730 197: ok 1731 197: ok 1732 197: ok 1733 197: ok 1734 197: ok 1735 197: ok 1736 197: ok 1737 197: ok 1738 197: ok 1739 197: ok 1740 197: ok 1741 197: ok 1742 197: ok 1743 197: ok 1744 197: ok 1745 197: ok 1746 197: ok 1747 197: ok 1748 197: ok 1749 197: ok 1750 197: ok 1751 197: ok 1752 197: ok 1753 197: ok 1754 197: ok 1755 197: ok 1756 197: ok 1757 197: ok 1758 197: ok 1759 197: ok 1760 197: ok 1761 197: ok 1762 197: ok 1763 197: ok 1764 197: ok 1765 197: ok 1766 197: ok 1767 197: ok 1768 197: ok 1769 197: ok 1770 197: ok 1771 197: ok 1772 197: ok 1773 197: ok 1774 197: ok 1775 197: ok 1776 197: ok 1777 197: ok 1778 197: ok 1779 197: ok 1780 197: ok 1781 197: ok 1782 197: ok 1783 197: ok 1784 197: ok 1785 197: ok 1786 197: ok 1787 197: ok 1788 197: ok 1789 197: ok 1790 197: ok 1791 197: ok 1792 197: ok 1793 197: ok 1794 197: ok 1795 197: ok 1796 197: ok 1797 197: ok 1798 197: ok 1799 197: ok 1800 197: ok 1801 197: ok 1802 197: ok 1803 197: ok 1804 197: ok 1805 197: ok 1806 197: ok 1807 197: ok 1808 197: ok 1809 197: ok 1810 197: ok 1811 197: ok 1812 197: ok 1813 197: ok 1814 197: ok 1815 197: ok 1816 197: ok 1817 197: ok 1818 197: ok 1819 197: ok 1820 197: ok 1821 197: ok 1822 197: ok 1823 197: ok 1824 197: ok 1825 197: ok 1826 197: ok 1827 197: ok 1828 197: ok 1829 197: ok 1830 197: ok 1831 197: ok 1832 197: ok 1833 197: ok 1834 197: ok 1835 197: ok 1836 197: ok 1837 197: ok 1838 197: ok 1839 197: ok 1840 197: ok 1841 197: ok 1842 197: ok 1843 197: ok 1844 197: ok 1845 197: ok 1846 197: ok 1847 197: ok 1848 197: ok 1849 197: ok 1850 197: ok 1851 197: ok 1852 197: ok 1853 197: ok 1854 197: ok 1855 197: ok 1856 197: ok 1857 197: ok 1858 197: ok 1859 197: ok 1860 197: ok 1861 197: ok 1862 197: ok 1863 197: ok 1864 197: ok 1865 197: ok 1866 197: ok 1867 197: ok 1868 197: ok 1869 197: ok 1870 197: ok 1871 197: ok 1872 197: ok 1873 197: ok 1874 197: ok 1875 197: ok 1876 197: ok 1877 197: ok 1878 197: ok 1879 197: ok 1880 197: ok 1881 197: ok 1882 197: ok 1883 197: ok 1884 197: ok 1885 197: ok 1886 197: ok 1887 197: ok 1888 197: ok 1889 197: ok 1890 197: ok 1891 197: ok 1892 197: ok 1893 197: ok 1894 197: ok 1895 197: ok 1896 197: ok 1897 197: ok 1898 197: ok 1899 197: ok 1900 197: ok 1901 197: ok 1902 197: ok 1903 197: ok 1904 197: ok 1905 197: ok 1906 197: ok 1907 197: ok 1908 197: ok 1909 197: ok 1910 197: ok 1911 197: ok 1912 197: ok 1913 197: ok 1914 197: ok 1915 197: ok 1916 197: ok 1917 197: ok 1918 197: ok 1919 197: ok 1920 197: ok 1921 197: ok 1922 197: ok 1923 197: ok 1924 197: ok 1925 197: ok 1926 197: ok 1927 197: ok 1928 197: ok 1929 197: ok 1930 197: ok 1931 197: ok 1932 197: ok 1933 197: ok 1934 197: ok 1935 197: ok 1936 197: ok 1937 197: ok 1938 197: ok 1939 197: ok 1940 197: ok 1941 197: ok 1942 197: ok 1943 197: ok 1944 197: ok 1945 197: ok 1946 197: ok 1947 197: ok 1948 197: ok 1949 197: ok 1950 197: ok 1951 197: ok 1952 197: ok 1953 197: ok 1954 197: ok 1955 197: ok 1956 197: ok 1957 197: ok 1958 197: ok 1959 197: ok 1960 197: ok 1961 197: ok 1962 197: ok 1963 197: ok 1964 197: ok 1965 197: ok 1966 197: ok 1967 197: ok 1968 197: ok 1969 197: ok 1970 197: ok 1971 197: ok 1972 197: ok 1973 197: ok 1974 197: ok 1975 197: ok 1976 197: ok 1977 197: ok 1978 197: ok 1979 197: ok 1980 197: ok 1981 197: ok 1982 197: ok 1983 197: ok 1984 197: ok 1985 197: ok 1986 197: ok 1987 197: ok 1988 197: ok 1989 197: ok 1990 197: ok 1991 197: ok 1992 197: ok 1993 197: ok 1994 197: ok 1995 197: ok 1996 197: ok 1997 197: ok 1998 197: ok 1999 197: ok 2000 197: ok 2001 197: ok 2002 197: ok 2003 197: ok 2004 197: ok 2005 197: ok 2006 197: ok 2007 197: ok 2008 197: ok 2009 197: ok 2010 197: ok 2011 197: ok 2012 197: ok 2013 197: ok 2014 197: ok 2015 197: ok 2016 197: ok 2017 197: ok 2018 197: ok 2019 197: ok 2020 197: ok 2021 197: ok 2022 197: ok 2023 197: ok 2024 197: ok 2025 197: ok 2026 197: ok 2027 197: ok 2028 197: ok 2029 197: ok 2030 197: ok 2031 197: ok 2032 197: ok 2033 197: ok 2034 197: ok 2035 197: ok 2036 197: ok 2037 197: ok 2038 197: ok 2039 197: ok 2040 197: ok 2041 197: ok 2042 197: ok 2043 197: ok 2044 197: ok 2045 197: ok 2046 197: ok 2047 197: ok 2048 197: ok 2049 197: ok 2050 197: ok 2051 197: ok 2052 197: ok 2053 197: ok 2054 197: ok 2055 197: ok 2056 197: ok 2057 197: ok 2058 197: ok 2059 197: ok 2060 197: ok 2061 197: ok 2062 197: ok 2063 197: ok 2064 197: ok 2065 197: ok 2066 197: ok 2067 197: ok 2068 197: ok 2069 197: ok 2070 197: ok 2071 197: ok 2072 197: ok 2073 197: ok 2074 197: ok 2075 197: ok 2076 197: ok 2077 197: ok 2078 197: ok 2079 197: ok 2080 197: ok 2081 197: ok 2082 197: ok 2083 197: ok 2084 197: ok 2085 197: ok 2086 197: ok 2087 197: ok 2088 197: ok 2089 197: ok 2090 197: ok 2091 197: ok 2092 197: ok 2093 197: ok 2094 197: ok 2095 197: ok 2096 197: ok 2097 197: ok 2098 197: ok 2099 197: ok 2100 197: ok 2101 197: ok 2102 197: ok 2103 197: ok 2104 197: ok 2105 197: ok 2106 197: ok 2107 197: ok 2108 197: ok 2109 197: ok 2110 197: ok 2111 197: ok 2112 197: ok 2113 197: ok 2114 197: ok 2115 197: ok 2116 197: ok 2117 197: ok 2118 197: ok 2119 197: ok 2120 197: ok 2121 197: ok 2122 197: ok 2123 197: ok 2124 197: ok 2125 197: ok 2126 197: ok 2127 197: ok 2128 197: ok 2129 197: ok 2130 197: ok 2131 197: ok 2132 197: ok 2133 197: ok 2134 197: ok 2135 197: ok 2136 197: ok 2137 197: ok 2138 197: ok 2139 197: ok 2140 197: ok 2141 197: ok 2142 197: ok 2143 197: ok 2144 197: ok 2145 197: ok 2146 197: ok 2147 197: ok 2148 197: ok 2149 197: ok 2150 197: ok 2151 197: ok 2152 197: ok 2153 197: ok 2154 197: ok 2155 197: ok 2156 197: ok 2157 197: ok 2158 197: ok 2159 197: ok 2160 197: ok 2161 197: ok 2162 197: ok 2163 197: ok 2164 197: ok 2165 197: ok 2166 197: ok 2167 197: ok 2168 197: ok 2169 197: ok 2170 197: ok 2171 197: ok 2172 197: ok 2173 197: ok 2174 197: ok 2175 197: ok 2176 197: ok 2177 197: ok 2178 197: ok 2179 197: ok 2180 197: ok 2181 197: ok 2182 197: ok 2183 197: ok 2184 197: ok 2185 197: ok 2186 197: ok 2187 197: ok 2188 197: ok 2189 197: ok 2190 197: ok 2191 197: ok 2192 197: ok 2193 197: ok 2194 197: ok 2195 197: ok 2196 197: ok 2197 197: ok 2198 197: ok 2199 197: ok 2200 197: ok 2201 197: ok 2202 197: ok 2203 197: ok 2204 197: ok 2205 197: ok 2206 197: ok 2207 197: ok 2208 197: ok 2209 197: ok 2210 197: ok 2211 197: ok 2212 197: ok 2213 197: ok 2214 197: ok 2215 197: ok 2216 197: ok 2217 197: ok 2218 197: ok 2219 197: ok 2220 197: ok 2221 197: ok 2222 197: ok 2223 197: ok 2224 197: ok 2225 197: ok 2226 197: ok 2227 197: ok 2228 197: ok 2229 197: ok 2230 197: ok 2231 197: ok 2232 197: ok 2233 197: ok 2234 197: ok 2235 197: ok 2236 197: ok 2237 197: ok 2238 197: ok 2239 197: ok 2240 197: ok 2241 197: ok 2242 197: ok 2243 197: ok 2244 197: ok 2245 197: ok 2246 197: ok 2247 197: ok 2248 197: ok 2249 197: ok 2250 197: ok 2251 197: ok 2252 197: ok 2253 197: ok 2254 197: ok 2255 197: ok 2256 197: ok 2257 197: ok 2258 197: ok 2259 197: ok 2260 197: ok 2261 197: ok 2262 197: ok 2263 197: ok 2264 197: ok 2265 197: ok 2266 197: ok 2267 197: ok 2268 197: ok 2269 197: ok 2270 197: ok 2271 197: ok 2272 197: ok 2273 197: ok 2274 197: ok 2275 197: ok 2276 197: ok 2277 197: ok 2278 197: ok 2279 197: ok 2280 197: ok 2281 197: ok 2282 197: ok 2283 197: ok 2284 197: ok 2285 197: ok 2286 197: ok 2287 197: ok 2288 197: ok 2289 197: ok 2290 197: ok 2291 197: ok 2292 197: ok 2293 197: ok 2294 197: ok 2295 197: ok 2296 197: ok 2297 197: ok 2298 197: ok 2299 197: ok 2300 197: ok 2301 197: ok 2302 197: ok 2303 197: ok 2304 197: ok 2305 197: ok 2306 197: ok 2307 197: ok 2308 197: ok 2309 197: ok 2310 197: ok 2311 197: ok 2312 197: ok 2313 197: ok 2314 197: ok 2315 197: ok 2316 197: ok 2317 197: ok 2318 197: ok 2319 197: ok 2320 197: ok 2321 197: ok 2322 197: ok 2323 197: ok 2324 197: ok 2325 197: ok 2326 197: ok 2327 197: ok 2328 197: ok 2329 197: ok 2330 197: ok 2331 197: ok 2332 197: ok 2333 197: ok 2334 197: ok 2335 197: ok 2336 197: ok 2337 197: ok 2338 197: ok 2339 197: ok 2340 197: ok 2341 197: ok 2342 197: ok 2343 197: ok 2344 197: ok 2345 197: ok 2346 197: ok 2347 197: ok 2348 197: ok 2349 197: ok 2350 197: ok 2351 197: ok 2352 197: ok 2353 197: ok 2354 197: ok 2355 197: ok 2356 197: ok 2357 197: ok 2358 197: ok 2359 197: ok 2360 197: ok 2361 197: ok 2362 197: ok 2363 197: ok 2364 197: ok 2365 197: ok 2366 197: ok 2367 197: ok 2368 197: ok 2369 197: ok 2370 197: ok 2371 197: ok 2372 197: ok 2373 197: ok 2374 197: ok 2375 197: ok 2376 197: ok 2377 197: ok 2378 197: ok 2379 197: ok 2380 197: ok 2381 197: ok 2382 197: ok 2383 197: ok 2384 197: ok 2385 197: ok 2386 197: ok 2387 197: ok 2388 197: ok 2389 197: ok 2390 197: ok 2391 197: ok 2392 197: ok 2393 197: ok 2394 197: ok 2395 197: ok 2396 197: ok 2397 197: ok 2398 197: ok 2399 197: ok 2400 197: ok 2401 197: ok 2402 197: ok 2403 197: ok 2404 197: ok 2405 197: ok 2406 197: ok 2407 197: ok 2408 197: ok 2409 197: ok 2410 197: ok 2411 197: ok 2412 197: ok 2413 197: ok 2414 197: ok 2415 197: ok 2416 197: ok 2417 197: ok 2418 197: ok 2419 197: ok 2420 197: ok 2421 197: ok 2422 197: ok 2423 197: ok 2424 197: ok 2425 197: ok 2426 197: ok 2427 197: ok 2428 197: ok 2429 197: ok 2430 197: ok 2431 197: ok 2432 197: ok 2433 197: ok 2434 197: ok 2435 197: ok 2436 197: ok 2437 197: ok 2438 197: ok 2439 197: ok 2440 197: ok 2441 197: ok 2442 197: ok 2443 197: ok 2444 197: ok 2445 197: ok 2446 197: ok 2447 197: ok 2448 197: ok 2449 197: ok 2450 197: ok 2451 197: ok 2452 197: ok 2453 197: ok 2454 197: ok 2455 197: ok 2456 197: ok 2457 197: ok 2458 197: ok 2459 197: ok 2460 197: ok 2461 197: ok 2462 197: ok 2463 197: ok 2464 197: ok 2465 197: ok 2466 197: ok 2467 197: ok 2468 197: ok 2469 197: ok 2470 197: ok 2471 197: ok 2472 197: ok 2473 197: ok 2474 197: ok 2475 197: ok 2476 197: ok 2477 197: ok 2478 197: ok 2479 197: ok 2480 197: ok 2481 197: ok 2482 197: ok 2483 197: ok 2484 197: ok 2485 197: ok 2486 197: ok 2487 197: ok 2488 197: ok 2489 197: ok 2490 197: ok 2491 197: ok 2492 197: ok 2493 197: ok 2494 197: ok 2495 197: ok 2496 197: ok 2497 197: ok 2498 197: ok 2499 197: ok 2500 197: ok 2501 197: ok 2502 197: ok 2503 197: ok 2504 197: ok 2505 197: ok 2506 197: ok 2507 197: ok 2508 197: ok 2509 197: ok 2510 197: ok 2511 197: ok 2512 197: ok 2513 197: ok 2514 197: ok 2515 197: ok 2516 197: ok 2517 197: ok 2518 197: ok 2519 197: ok 2520 197: ok 2521 197: ok 2522 197: ok 2523 197: ok 2524 197: ok 2525 197: ok 2526 197: ok 2527 197: ok 2528 197: ok 2529 197: ok 2530 197: ok 2531 197: ok 2532 197: ok 2533 197: ok 2534 197: ok 2535 197: ok 2536 197: ok 2537 197: ok 2538 197: ok 2539 197: ok 2540 197: ok 2541 197: ok 2542 197: ok 2543 197: ok 2544 197: ok 2545 197: ok 2546 197: ok 2547 197: ok 2548 197: ok 2549 197: ok 2550 197: ok 2551 197: ok 2552 197: ok 2553 197: ok 2554 197: ok 2555 197: ok 2556 197: ok 2557 197: ok 2558 197: ok 2559 197: ok 2560 197: ok 2561 197: ok 2562 197: ok 2563 197: ok 2564 197: ok 2565 197: ok 2566 197: ok 2567 197: ok 2568 197: ok 2569 197: ok 2570 197: ok 2571 197: ok 2572 197: ok 2573 197: ok 2574 197: ok 2575 197: ok 2576 197: ok 2577 197: ok 2578 197: ok 2579 197: ok 2580 197: ok 2581 197: ok 2582 197: ok 2583 197: ok 2584 197: ok 2585 197: ok 2586 197: ok 2587 197: ok 2588 197: ok 2589 197: ok 2590 197: ok 2591 197: ok 2592 197: ok 2593 197: ok 2594 197: ok 2595 197: ok 2596 197: ok 2597 197: ok 2598 197: ok 2599 197: ok 2600 197: ok 2601 197: ok 2602 197: ok 2603 197: ok 2604 197: ok 2605 197: ok 2606 197: ok 2607 197: ok 2608 197: ok 2609 197: ok 2610 197: ok 2611 197: ok 2612 197: ok 2613 197: ok 2614 197: ok 2615 197: ok 2616 197: ok 2617 197: ok 2618 197: ok 2619 197: ok 2620 197: ok 2621 197: ok 2622 197: ok 2623 197: ok 2624 197: ok 2625 197: ok 2626 197: ok 2627 197: ok 2628 197: ok 2629 197: ok 2630 197: ok 2631 197: ok 2632 197: ok 2633 197: ok 2634 197: ok 2635 197: ok 2636 197: ok 2637 197: ok 2638 197: ok 2639 197: ok 2640 197: ok 2641 197: ok 2642 197: ok 2643 197: ok 2644 197: ok 2645 197: ok 2646 197: ok 2647 197: ok 2648 197: ok 2649 197: ok 2650 197: ok 2651 197: ok 2652 197: ok 2653 197: ok 2654 197: ok 2655 197: ok 2656 197: ok 2657 197: ok 2658 197: ok 2659 197: ok 2660 197: ok 2661 197: ok 2662 197: ok 2663 197: ok 2664 197: ok 2665 197: ok 2666 197: ok 2667 197: ok 2668 197: ok 2669 197: ok 2670 197: ok 2671 197: ok 2672 197: ok 2673 197: ok 2674 197: ok 2675 197: ok 2676 197: ok 2677 197: ok 2678 197: ok 2679 197: ok 2680 197: ok 2681 197: ok 2682 197: ok 2683 197: ok 2684 197: ok 2685 197: ok 2686 197: ok 2687 197: ok 2688 197: ok 2689 197: ok 2690 197: ok 2691 197: ok 2692 197: ok 2693 197: ok 2694 197: ok 2695 197: ok 2696 197: ok 2697 197: ok 2698 197: ok 2699 197: ok 2700 197: ok 2701 197: ok 2702 197: ok 2703 197: ok 2704 197: ok 2705 197: ok 2706 197: ok 2707 197: ok 2708 197: ok 2709 197: ok 2710 197: ok 2711 197: ok 2712 197: ok 2713 197: ok 2714 197: ok 2715 197: ok 2716 197: ok 2717 197: ok 2718 197: ok 2719 197: ok 2720 197: ok 2721 197: ok 2722 197: ok 2723 197: ok 2724 197: ok 2725 197: ok 2726 197: ok 2727 197: ok 2728 197: ok 2729 197: ok 2730 197: ok 2731 197: ok 2732 197: ok 2733 197: ok 2734 197: ok 2735 197: ok 2736 197: ok 2737 197: ok 2738 197: ok 2739 197: ok 2740 197: ok 2741 197: ok 2742 197: ok 2743 197: ok 2744 197: ok 2745 197: ok 2746 197: ok 2747 197: ok 2748 197: ok 2749 197: ok 2750 197: ok 2751 197: ok 2752 197: ok 2753 197: ok 2754 197: ok 2755 197: ok 2756 197: ok 2757 197: ok 2758 197: ok 2759 197: ok 2760 197: ok 2761 197: ok 2762 197: ok 2763 197: ok 2764 197: ok 2765 197: ok 2766 197: ok 2767 197: ok 2768 197: ok 2769 197: ok 2770 197: ok 2771 197: ok 2772 197: ok 2773 197: ok 2774 197: ok 2775 197: ok 2776 197: ok 2777 197: ok 2778 197: ok 2779 197: ok 2780 197: ok 2781 197: ok 2782 197: ok 2783 197: ok 2784 197: ok 2785 197: ok 2786 197: ok 2787 197: ok 2788 197: ok 2789 197: ok 2790 197: ok 2791 197: ok 2792 197: ok 2793 197: ok 2794 197: ok 2795 197: ok 2796 197: ok 2797 197: ok 2798 197: ok 2799 197: ok 2800 197: ok 2801 197: ok 2802 197: ok 2803 197: ok 2804 197: ok 2805 197: ok 2806 197: ok 2807 197: ok 2808 197: ok 2809 197: ok 2810 197: ok 2811 197: ok 2812 197: ok 2813 197: ok 2814 197: ok 2815 197: ok 2816 197: ok 2817 197: ok 2818 197: ok 2819 197: ok 2820 197: ok 2821 197: ok 2822 197: ok 2823 197: ok 2824 197: ok 2825 197: ok 2826 197: ok 2827 197: ok 2828 197: ok 2829 197: ok 2830 197: ok 2831 197: ok 2832 197: ok 2833 197: ok 2834 197: ok 2835 197: ok 2836 197: ok 2837 197: ok 2838 197: ok 2839 197: ok 2840 197: ok 2841 197: ok 2842 197: ok 2843 197: ok 2844 197: ok 2845 197: ok 2846 197: ok 2847 197: ok 2848 197: ok 2849 197: ok 2850 197: ok 2851 197: ok 2852 197: ok 2853 197: ok 2854 197: ok 2855 197: ok 2856 197: ok 2857 197: ok 2858 197: ok 2859 197: ok 2860 197: ok 2861 197: ok 2862 197: ok 2863 197: ok 2864 197: ok 2865 197: ok 2866 197: ok 2867 197: ok 2868 197: ok 2869 197: ok 2870 197: ok 2871 197: ok 2872 197: ok 2873 197: ok 2874 197: ok 2875 197: ok 2876 197: ok 2877 197: ok 2878 197: ok 2879 197: ok 2880 197: ok 2881 197: ok 2882 197: ok 2883 197: ok 2884 197: ok 2885 197: ok 2886 197: ok 2887 197: ok 2888 197: ok 2889 197: ok 2890 197: ok 2891 197: ok 2892 197: ok 2893 197: ok 2894 197: ok 2895 197: ok 2896 197: ok 2897 197: ok 2898 197: ok 2899 197: ok 2900 197: ok 2901 197: ok 2902 197: ok 2903 197: ok 2904 197: ok 2905 197: ok 2906 197: ok 2907 197: ok 2908 197: ok 2909 197: ok 2910 197: ok 2911 197: ok 2912 197: ok 2913 197: ok 2914 197: ok 2915 197: ok 2916 197: ok 2917 197: ok 2918 197: ok 2919 197: ok 2920 197: ok 2921 197: ok 2922 197: ok 2923 197: ok 2924 197: ok 2925 197: ok 2926 197: ok 2927 197: ok 2928 197: ok 2929 197: ok 2930 197: ok 2931 197: ok 2932 197: ok 2933 197: ok 2934 197: ok 2935 197: ok 2936 197: ok 2937 197: ok 2938 197: ok 2939 197: ok 2940 197: ok 2941 197: ok 2942 197: ok 2943 197: ok 2944 197: ok 2945 197: ok 2946 197: ok 2947 197: ok 2948 197: ok 2949 197: ok 2950 197: ok 2951 197: ok 2952 197: ok 2953 197: ok 2954 197: ok 2955 197: ok 2956 197: ok 2957 197: ok 2958 197: ok 2959 197: ok 2960 197: ok 2961 197: ok 2962 197: ok 2963 197: ok 2964 197: ok 2965 197: ok 2966 197: ok 2967 197: ok 2968 197: ok 2969 197: ok 2970 197: ok 2971 197: ok 2972 197: ok 2973 197: ok 2974 197: ok 2975 197: ok 2976 197: ok 2977 197: ok 2978 197: ok 2979 197: ok 2980 197: ok 2981 197: ok 2982 197: ok 2983 197: ok 2984 197: ok 2985 197: ok 2986 197: ok 2987 197: ok 2988 197: ok 2989 197: ok 2990 197: ok 2991 197: ok 2992 197: ok 2993 197: ok 2994 197: ok 2995 197: ok 2996 197: ok 2997 197: ok 2998 197: ok 2999 197: ok 3000 197: ok 3001 197: ok 3002 197: ok 3003 197: ok 3004 197: ok 3005 197: ok 3006 197: ok 3007 197: ok 3008 197: ok 3009 197: ok 3010 197: ok 3011 197: ok 3012 197: ok 3013 197: ok 3014 197: ok 3015 197: ok 3016 197: ok 3017 197: ok 3018 197: ok 3019 197: ok 3020 197: ok 3021 197: ok 3022 197: ok 3023 197: ok 3024 197: ok 3025 197: ok 3026 197: ok 3027 197: ok 3028 197: ok 3029 197: ok 3030 197: ok 3031 197: ok 3032 197: ok 3033 197: ok 3034 197: ok 3035 197: ok 3036 197: ok 3037 197: ok 3038 197: ok 3039 197: ok 3040 197: ok 3041 197: ok 3042 197: ok 3043 197: ok 3044 197: ok 3045 197: ok 3046 197: ok 3047 197: ok 3048 197: ok 3049 197: ok 3050 197: ok 3051 197: ok 3052 197: ok 3053 197: ok 3054 197: ok 3055 197: ok 3056 197: ok 3057 197: ok 3058 197: ok 3059 197: ok 3060 197: ok 3061 197: ok 3062 197: ok 3063 197: ok 3064 197: ok 3065 197: ok 3066 197: ok 3067 197: ok 3068 197: ok 3069 197: ok 3070 197: ok 3071 197: ok 3072 197: ok 3073 197: ok 3074 197: ok 3075 197: ok 3076 197: ok 3077 197: ok 3078 197: ok 3079 197: ok 3080 197: ok 3081 197: ok 3082 197: ok 3083 197: ok 3084 197: ok 3085 197: ok 3086 197: ok 3087 197: ok 3088 197: ok 3089 197: ok 3090 197: ok 3091 197: ok 3092 197: ok 3093 197: ok 3094 197: ok 3095 197: ok 3096 197: ok 3097 197: ok 3098 197: ok 3099 197: ok 3100 197: ok 3101 197: ok 3102 197: ok 3103 197: ok 3104 197: ok 3105 197: ok 3106 197: ok 3107 197: ok 3108 197: ok 3109 197: ok 3110 197: ok 3111 197: ok 3112 197: ok 3113 197: ok 3114 197: ok 3115 197: ok 3116 197: ok 3117 197: ok 3118 197: ok 3119 197: ok 3120 197: ok 3121 197: ok 3122 197: ok 3123 197: ok 3124 197: ok 3125 197: ok 3126 197: ok 3127 197: ok 3128 197: ok 3129 197: ok 3130 197: ok 3131 197: ok 3132 197: ok 3133 197: ok 3134 197: ok 3135 197: ok 3136 197: ok 3137 197: ok 3138 197: ok 3139 197: ok 3140 197: ok 3141 197: ok 3142 197: ok 3143 197: ok 3144 197: ok 3145 197: ok 3146 197: ok 3147 197: ok 3148 197: ok 3149 197: ok 3150 197: ok 3151 197: ok 3152 197: ok 3153 197: ok 3154 197: ok 3155 197: ok 3156 197: ok 3157 197: ok 3158 197: ok 3159 197: ok 3160 197: ok 3161 197: ok 3162 197: ok 3163 197: ok 3164 197: ok 3165 197: ok 3166 197: ok 3167 197: ok 3168 197: ok 3169 197: ok 3170 197: ok 3171 197: ok 3172 197: ok 3173 197: ok 3174 197: ok 3175 197: ok 3176 197: ok 3177 197: ok 3178 197: ok 3179 197: ok 3180 197: ok 3181 197: ok 3182 197: ok 3183 197: ok 3184 197: ok 3185 197: ok 3186 197: ok 3187 197: ok 3188 197: ok 3189 197: ok 3190 197: ok 3191 197: ok 3192 197: ok 3193 197: ok 3194 197: ok 3195 197: ok 3196 197: ok 3197 197: ok 3198 197: ok 3199 197: ok 3200 197: ok 3201 197: ok 3202 197: ok 3203 197: ok 3204 197: ok 3205 197: ok 3206 197: ok 3207 197: ok 3208 197: ok 3209 197: ok 3210 197: ok 3211 197: ok 3212 197: ok 3213 197: ok 3214 197: ok 3215 197: ok 3216 197: ok 3217 197: ok 3218 197: ok 3219 197: ok 3220 197: ok 3221 197: ok 3222 197: ok 3223 197: ok 3224 197: ok 3225 197: ok 3226 197: ok 3227 197: ok 3228 197: ok 3229 197: ok 3230 197: ok 3231 197: ok 3232 197: ok 3233 197: ok 3234 197: ok 3235 197: ok 3236 197: ok 3237 197: ok 3238 197: ok 3239 197: ok 3240 197: ok 3241 197: ok 3242 197: ok 3243 197: ok 3244 197: ok 3245 197: ok 3246 197: ok 3247 197: ok 3248 197: ok 3249 197: ok 3250 197: ok 3251 197: ok 3252 197: ok 3253 197: ok 3254 197: ok 3255 197: ok 3256 197: ok 3257 197: ok 3258 197: ok 3259 197: ok 3260 197: ok 3261 197: ok 3262 197: ok 3263 197: ok 3264 197: ok 3265 197: ok 3266 197: ok 3267 197: ok 3268 197: ok 3269 197: ok 3270 197: ok 3271 197: ok 3272 197: ok 3273 197: ok 3274 197: ok 3275 197: ok 3276 197: ok 3277 197: ok 3278 197: ok 3279 197: ok 3280 197: ok 3281 197: ok 3282 197: ok 3283 197: ok 3284 197: ok 3285 197: ok 3286 197: ok 3287 197: ok 3288 197: ok 3289 197: ok 3290 197: ok 3291 197: ok 3292 197: ok 3293 197: ok 3294 197: ok 3295 197: ok 3296 197: ok 3297 197: ok 3298 197: ok 3299 197: ok 3300 197: ok 3301 197: ok 3302 197: ok 3303 197: ok 3304 197: ok 3305 197: ok 3306 197: ok 3307 197: ok 3308 197: ok 3309 197: ok 3310 197: ok 3311 197: ok 3312 197: ok 3313 197: ok 3314 197: ok 3315 197: ok 3316 197: ok 3317 197: ok 3318 197: ok 3319 197: ok 3320 197: ok 3321 197: ok 3322 197: ok 3323 197: ok 3324 197: ok 3325 197: ok 3326 197: ok 3327 197: ok 3328 197: ok 3329 197: ok 3330 197: ok 3331 197: ok 3332 197: ok 3333 197: ok 3334 197: ok 3335 197: ok 3336 197: ok 3337 197: ok 3338 197: ok 3339 197: ok 3340 197: ok 3341 197: ok 3342 197: ok 3343 197: ok 3344 197: ok 3345 197: ok 3346 197: ok 3347 197: ok 3348 197: ok 3349 197: ok 3350 197: ok 3351 197: ok 3352 197: ok 3353 197: ok 3354 197: ok 3355 197: ok 3356 197: ok 3357 197: ok 3358 197: ok 3359 197: ok 3360 197: ok 3361 197: ok 3362 197: ok 3363 197: ok 3364 197: ok 3365 197: ok 3366 197: ok 3367 197: ok 3368 197: ok 3369 197: ok 3370 197: ok 3371 197: ok 3372 197: ok 3373 197: ok 3374 197: ok 3375 197: ok 3376 197: ok 3377 197: ok 3378 197: ok 3379 197: ok 3380 197: ok 3381 197: ok 3382 197: ok 3383 197: ok 3384 197: ok 3385 197: ok 3386 197: ok 3387 197: ok 3388 197: ok 3389 197: ok 3390 197: ok 3391 197: ok 3392 197: ok 3393 197: ok 3394 197: ok 3395 197: ok 3396 197: ok 3397 197: ok 3398 197: ok 3399 197: ok 3400 197: ok 3401 197: ok 3402 197: ok 3403 197: ok 3404 197: ok 3405 197: ok 3406 197: ok 3407 197: ok 3408 197: ok 3409 197: ok 3410 197: ok 3411 197: ok 3412 197: ok 3413 197: ok 3414 197: ok 3415 197: ok 3416 197: ok 3417 197: ok 3418 197: ok 3419 197: ok 3420 197: ok 3421 197: ok 3422 197: ok 3423 197: ok 3424 197: ok 3425 197: ok 3426 197: ok 3427 197: ok 3428 197: ok 3429 197: ok 3430 197: ok 3431 197: ok 3432 197: ok 3433 197: ok 3434 197: ok 3435 197: ok 3436 197: ok 3437 197: ok 3438 197: ok 3439 197: ok 3440 197: ok 3441 197: ok 3442 197: ok 3443 197: ok 3444 197: ok 3445 197: ok 3446 197: ok 3447 197: ok 3448 197: ok 3449 197: ok 3450 197: ok 3451 197: ok 3452 197: ok 3453 197: ok 3454 197: ok 3455 197: ok 3456 197: ok 3457 197: ok 3458 197: ok 3459 197: ok 3460 197: ok 3461 197: ok 3462 197: ok 3463 197: ok 3464 197: ok 3465 197: ok 3466 197: ok 3467 197: ok 3468 197: ok 3469 197: ok 3470 197: ok 3471 197: ok 3472 197: ok 3473 197: ok 3474 197: ok 3475 197: ok 3476 197: ok 3477 197: ok 3478 197: ok 3479 197: ok 3480 197: ok 3481 197: ok 3482 197: ok 3483 197: ok 3484 197: ok 3485 197: ok 3486 197: ok 3487 197: ok 3488 197: ok 3489 197: ok 3490 197: ok 3491 197: ok 3492 197: ok 3493 197: ok 3494 197: ok 3495 197: ok 3496 197: ok 3497 197: ok 3498 197: ok 3499 197: ok 3500 197: ok 3501 197: ok 3502 197: ok 3503 197: ok 3504 197: ok 3505 197: ok 3506 197: ok 3507 197: ok 3508 197: ok 3509 197: ok 3510 197: ok 3511 197: ok 3512 197: ok 3513 197: ok 3514 197: ok 3515 197: ok 3516 197: ok 3517 197: ok 3518 197: ok 3519 197: ok 3520 197: ok 3521 197: ok 3522 197: ok 3523 197: ok 3524 197: ok 3525 197: ok 3526 197: ok 3527 197: ok 3528 197: ok 3529 197: ok 3530 197: ok 3531 197: ok 3532 197: ok 3533 197: ok 3534 197: ok 3535 197: ok 3536 197: ok 3537 197: ok 3538 197: ok 3539 197: ok 3540 197: ok 3541 197: ok 3542 197: ok 3543 197: ok 3544 197: ok 3545 197: ok 3546 197: ok 3547 197: ok 3548 197: ok 3549 197: ok 3550 197: ok 3551 197: ok 3552 197: ok 3553 197: ok 3554 197: ok 3555 197: ok 3556 197: ok 3557 197: ok 3558 197: ok 3559 197: ok 3560 197: ok 3561 197: ok 3562 197: ok 3563 197: ok 3564 197: ok 3565 197: ok 3566 197: ok 3567 197: ok 3568 197: ok 3569 197: ok 3570 197: ok 3571 197: ok 3572 197: ok 3573 197: ok 3574 197: ok 3575 197: ok 3576 197: ok 3577 197: ok 3578 197: ok 3579 197: ok 3580 197: ok 3581 197: ok 3582 197: ok 3583 197: ok 3584 197: ok 3585 197: ok 3586 197: ok 3587 197: ok 3588 197: ok 3589 197: ok 3590 197: ok 3591 197: ok 3592 197: ok 3593 197: ok 3594 197: ok 3595 197: ok 3596 197: ok 3597 197: ok 3598 197: ok 3599 197: ok 3600 197: ok 3601 197: ok 3602 197: ok 3603 197: ok 3604 197: ok 3605 197: ok 3606 197: ok 3607 197: ok 3608 197: ok 3609 197: ok 3610 197: ok 3611 197: ok 3612 197: ok 3613 197: ok 3614 197: ok 3615 197: ok 3616 197: ok 3617 197: ok 3618 197: ok 3619 197: ok 3620 197: ok 3621 197: ok 3622 197: ok 3623 197: ok 3624 197: ok 3625 197: ok 3626 197: ok 3627 197: ok 3628 197: ok 3629 197: ok 3630 197: ok 3631 197: ok 3632 197: ok 3633 197: ok 3634 197: ok 3635 197: ok 3636 197: ok 3637 197: ok 3638 197: ok 3639 197: ok 3640 197: ok 3641 197: ok 3642 197: ok 3643 197: ok 3644 197: ok 3645 197: ok 3646 197: ok 3647 197: ok 3648 197: ok 3649 197: ok 3650 197: ok 3651 197: ok 3652 197: ok 3653 197: ok 3654 197: ok 3655 197: ok 3656 197: ok 3657 197: ok 3658 197: ok 3659 197: ok 3660 197: ok 3661 197: ok 3662 197: ok 3663 197: ok 3664 197: ok 3665 197: ok 3666 197: ok 3667 197: ok 3668 197: ok 3669 197: ok 3670 197: ok 3671 197: ok 3672 197: ok 3673 197: ok 3674 197: ok 3675 197: ok 3676 197: ok 3677 197: ok 3678 197: ok 3679 197: ok 3680 197: ok 3681 197: ok 3682 197: ok 3683 197: ok 3684 197: ok 3685 197: ok 3686 197: ok 3687 197: ok 3688 197: ok 3689 197: ok 3690 197: ok 3691 197: ok 3692 197: ok 3693 197: ok 3694 197: ok 3695 197: ok 3696 197: ok 3697 197: ok 3698 197: ok 3699 197: ok 3700 197: ok 3701 197: ok 3702 197: ok 3703 197: ok 3704 197: ok 3705 197: ok 3706 197: ok 3707 197: ok 3708 197: ok 3709 197: ok 3710 197: ok 3711 197: ok 3712 197: ok 3713 197: ok 3714 197: ok 3715 197: ok 3716 197: ok 3717 197: ok 3718 197: ok 3719 197: ok 3720 197: ok 3721 197: ok 3722 197: ok 3723 197: ok 3724 197: ok 3725 197: ok 3726 197: ok 3727 197: ok 3728 197: ok 3729 197: ok 3730 197: ok 3731 197: ok 3732 197: ok 3733 197: ok 3734 197: ok 3735 197: ok 3736 197: ok 3737 197: ok 3738 197: ok 3739 197: ok 3740 197: ok 3741 197: ok 3742 197: ok 3743 197: ok 3744 197: ok 3745 197: ok 3746 197: ok 3747 197: ok 3748 197: ok 3749 197: ok 3750 197: ok 3751 197: ok 3752 197: ok 3753 197: ok 3754 197: ok 3755 197: ok 3756 197: ok 3757 197: ok 3758 197: ok 3759 197: ok 3760 197: ok 3761 197: ok 3762 197: ok 3763 197: ok 3764 197: ok 3765 197: ok 3766 197: ok 3767 197: ok 3768 197: ok 3769 197: ok 3770 197: ok 3771 197: ok 3772 197: ok 3773 197: ok 3774 197: ok 3775 197: ok 3776 197: ok 3777 197: ok 3778 197: ok 3779 197: ok 3780 197: ok 3781 197: ok 3782 197: ok 3783 197: ok 3784 197: ok 3785 197: ok 3786 197: ok 3787 197: ok 3788 197: ok 3789 197: ok 3790 197: ok 3791 197: ok 3792 197: ok 3793 197: ok 3794 197: ok 3795 197: ok 3796 197: ok 3797 197: ok 3798 197: ok 3799 197: ok 3800 197: ok 3801 197: ok 3802 197: ok 3803 197: ok 3804 197: ok 3805 197: ok 3806 197: ok 3807 197: ok 3808 197: ok 3809 197: ok 3810 197: ok 3811 197: ok 3812 197: ok 3813 197: ok 3814 197: ok 3815 197: ok 3816 197: ok 3817 197: ok 3818 197: ok 3819 197: ok 3820 197: ok 3821 197: ok 3822 197: ok 3823 197: ok 3824 197: ok 3825 197: ok 3826 197: ok 3827 197: ok 3828 197: ok 3829 197: ok 3830 197: ok 3831 197: ok 3832 197: ok 3833 197: ok 3834 197: ok 3835 197: ok 3836 197: ok 3837 197: ok 3838 197: ok 3839 197: ok 3840 197: ok 3841 197: ok 3842 197: ok 3843 197: ok 3844 197: ok 3845 197: ok 3846 197: ok 3847 197: ok 3848 197: ok 3849 197: ok 3850 197: ok 3851 197: ok 3852 197: ok 3853 197: ok 3854 197: ok 3855 197: ok 3856 197: ok 3857 197: ok 3858 197: ok 3859 197: ok 3860 197: ok 3861 197: ok 3862 197: ok 3863 197: ok 3864 197: ok 3865 197: ok 3866 197: ok 3867 197: ok 3868 197: ok 3869 197: ok 3870 197: ok 3871 197: ok 3872 197: ok 3873 197: ok 3874 197: ok 3875 197: ok 3876 197: ok 3877 197: ok 3878 197: ok 3879 197: ok 3880 197: ok 3881 197: ok 3882 197: ok 3883 197: ok 3884 197: ok 3885 197: ok 3886 197: ok 3887 197: ok 3888 197: ok 3889 197: ok 3890 197: ok 3891 197: ok 3892 197: ok 3893 197: ok 3894 197: ok 3895 197: ok 3896 197: ok 3897 197: ok 3898 197: ok 3899 197: ok 3900 197: ok 3901 197: ok 3902 197: ok 3903 197: ok 3904 197: ok 3905 197: ok 3906 197: ok 3907 197: ok 3908 197: ok 3909 197: ok 3910 197: ok 3911 197: ok 3912 197: ok 3913 197: ok 3914 197: ok 3915 197: ok 3916 197: ok 3917 197: ok 3918 197: ok 3919 197: ok 3920 197: ok 3921 197: ok 3922 197: ok 3923 197: ok 3924 197: ok 3925 197: ok 3926 197: ok 3927 197: ok 3928 197: ok 3929 197: ok 3930 197: ok 3931 197: ok 3932 197: ok 3933 197: ok 3934 197: ok 3935 197: ok 3936 197: ok 3937 197: ok 3938 197: ok 3939 197: ok 3940 197: ok 3941 197: ok 3942 197: ok 3943 197: ok 3944 197: ok 3945 197: ok 3946 197: ok 3947 197: ok 3948 197: ok 3949 197: ok 3950 197: ok 3951 197: ok 3952 197: ok 3953 197: ok 3954 197: ok 3955 197: ok 3956 197: ok 3957 197: ok 3958 197: ok 3959 197: ok 3960 197: ok 3961 197: ok 3962 197: ok 3963 197: ok 3964 197: ok 3965 197: ok 3966 197: ok 3967 197: ok 3968 197: ok 3969 197: ok 3970 197: ok 3971 197: ok 3972 197: ok 3973 197: ok 3974 197: ok 3975 197: ok 3976 197: ok 3977 197: ok 3978 197: ok 3979 197: ok 3980 197: ok 3981 197: ok 3982 197: ok 3983 197: ok 3984 197: ok 3985 197: ok 3986 197: ok 3987 197: ok 3988 197: ok 3989 197: ok 3990 197: ok 3991 197: ok 3992 197: ok 3993 197: ok 3994 197: ok 3995 197: ok 3996 197: ok 3997 197: ok 3998 197: ok 3999 197: ok 4000 197: ok 4001 197: ok 4002 197: ok 4003 197: ok 4004 197: ok 4005 197: ok 4006 197: ok 4007 197: ok 4008 197: ok 4009 197: ok 4010 197: ok 4011 197: ok 4012 197: ok 4013 197: ok 4014 197: ok 4015 197: ok 4016 197: ok 4017 197: ok 4018 197: ok 4019 197: ok 4020 197: ok 4021 197: ok 4022 197: ok 4023 197: ok 4024 197: ok 4025 197: ok 4026 197: ok 4027 197: ok 4028 197: ok 4029 197: ok 4030 197: ok 4031 197: ok 4032 197: ok 4033 197: ok 4034 197: ok 4035 197: ok 4036 197: ok 4037 197: ok 4038 197: ok 4039 197: ok 4040 197: ok 4041 197: ok 4042 197: ok 4043 197: ok 4044 197: ok 4045 197: ok 4046 197: ok 4047 197: ok 4048 197: ok 4049 197: ok 4050 197: ok 4051 197: ok 4052 197: ok 4053 197: ok 4054 197: ok 4055 197: ok 4056 197: ok 4057 197: ok 4058 197: ok 4059 197: ok 4060 197: ok 4061 197: ok 4062 197: ok 4063 197: ok 4064 197: ok 4065 197: ok 4066 197: ok 4067 197: ok 4068 197: ok 4069 197: ok 4070 197: ok 4071 197: ok 4072 197: ok 4073 197: ok 4074 197: ok 4075 197: ok 4076 197: ok 4077 197: ok 4078 197: ok 4079 197: ok 4080 197: ok 4081 197: ok 4082 197: ok 4083 197: ok 4084 197: ok 4085 197: ok 4086 197: ok 4087 197: ok 4088 197: ok 4089 197: ok 4090 197: ok 4091 197: ok 4092 197: ok 4093 197: ok 4094 197: ok 4095 197: ok 4096 197: ok 4097 197: ok 4098 197: ok 4099 197: ok 4100 197: ok 4101 197: ok 4102 197: ok 4103 197: ok 4104 197: ok 4105 197: ok 4106 197: ok 4107 197: ok 4108 197: ok 4109 197: ok 4110 197: ok 4111 197: ok 4112 197: ok 4113 197: ok 4114 197: ok 4115 197: ok 4116 197: ok 4117 197: ok 4118 197: ok 4119 197: ok 4120 197: ok 4121 197: ok 4122 197: ok 4123 197: ok 4124 197: ok 4125 197: ok 4126 197: ok 4127 197: ok 4128 197: ok 4129 197: ok 4130 197: ok 4131 197: ok 4132 197: ok 4133 197: ok 4134 197: ok 4135 197: ok 4136 197: ok 4137 197: ok 4138 197: ok 4139 197: ok 4140 197: ok 4141 197: ok 4142 197: ok 4143 197: ok 4144 197: ok 4145 197: ok 4146 197: ok 4147 197: ok 4148 197: ok 4149 197: ok 4150 197: ok 4151 197: ok 4152 197: ok 4153 197: ok 4154 197: ok 4155 197: ok 4156 197: ok 4157 197: ok 4158 197: ok 4159 197: ok 4160 197: ok 4161 197: ok 4162 197: ok 4163 197: ok 4164 197: ok 4165 197: ok 4166 197: ok 4167 197: ok 4168 197: ok 4169 197: ok 4170 197: ok 4171 197: ok 4172 197: ok 4173 197: ok 4174 197: ok 4175 197: ok 4176 197: ok 4177 197: ok 4178 197: ok 4179 197: ok 4180 197: ok 4181 197: ok 4182 197: ok 4183 197: ok 4184 197: ok 4185 197: ok 4186 197: ok 4187 197: ok 4188 197: ok 4189 197: ok 4190 197: ok 4191 197: ok 4192 197: ok 4193 197: ok 4194 197: ok 4195 197: ok 4196 197: ok 4197 197: ok 4198 197: ok 4199 197: ok 4200 197: ok 4201 197: ok 4202 197: ok 4203 197: ok 4204 197: ok 4205 197: ok 4206 197: ok 4207 197: ok 4208 197: ok 4209 197: ok 4210 197: ok 4211 197: ok 4212 197: ok 4213 197: ok 4214 197: ok 4215 197: ok 4216 197: ok 4217 197: ok 4218 197: ok 4219 197: ok 4220 197: ok 4221 197: ok 4222 197: ok 4223 197: ok 4224 197: ok 4225 197: ok 4226 197: ok 4227 197: ok 4228 197: ok 4229 197: ok 4230 197: ok 4231 197: ok 4232 197: ok 4233 197: ok 4234 197: ok 4235 197: ok 4236 197: ok 4237 197: ok 4238 197: ok 4239 197: ok 4240 197: ok 4241 197: ok 4242 197: ok 4243 197: ok 4244 197: ok 4245 197: ok 4246 197: ok 4247 197: ok 4248 197: ok 4249 197: ok 4250 197: ok 4251 197: ok 4252 197: ok 4253 197: ok 4254 197: ok 4255 197: ok 4256 197: ok 4257 197: ok 4258 197: ok 4259 197: ok 4260 197: ok 4261 197: ok 4262 197: ok 4263 197: ok 4264 197: ok 4265 197: ok 4266 197: ok 4267 197: ok 4268 197: ok 4269 197: ok 4270 197: ok 4271 197: ok 4272 197: ok 4273 197: ok 4274 197: ok 4275 197: ok 4276 197: ok 4277 197: ok 4278 197: ok 4279 197: ok 4280 197: ok 4281 197: ok 4282 197: ok 4283 197: ok 4284 197: ok 4285 197: ok 4286 197: ok 4287 197: ok 4288 197: ok 4289 197: ok 4290 197: ok 4291 197: ok 4292 197: ok 4293 197: ok 4294 197: ok 4295 197: ok 4296 197: ok 4297 197: ok 4298 197: ok 4299 197: ok 4300 197: ok 4301 197: ok 4302 197: ok 4303 197: ok 4304 197: ok 4305 197: ok 4306 197: ok 4307 197: ok 4308 197: ok 4309 197: ok 4310 197: ok 4311 197: ok 4312 197: ok 4313 197: ok 4314 197: ok 4315 197: ok 4316 197: ok 4317 197: ok 4318 197: ok 4319 197: ok 4320 197: ok 4321 197: ok 4322 197: ok 4323 197: ok 4324 197: ok 4325 197: ok 4326 197: ok 4327 197: ok 4328 197: ok 4329 197: ok 4330 197: ok 4331 197: ok 4332 197: ok 4333 197: ok 4334 197: ok 4335 197: ok 4336 197: ok 4337 197: ok 4338 197: ok 4339 197: ok 4340 197: ok 4341 197: ok 4342 197: ok 4343 197: ok 4344 197: ok 4345 197: ok 4346 197: ok 4347 197: ok 4348 197: ok 4349 197: ok 4350 197: ok 4351 197: ok 4352 197: ok 4353 197: ok 4354 197: ok 4355 197: ok 4356 197: ok 4357 197: ok 4358 197: ok 4359 197: ok 4360 197: ok 4361 197: ok 4362 197: ok 4363 197: ok 4364 197: ok 4365 197: ok 4366 197: ok 4367 197: ok 4368 197: ok 4369 197: ok 4370 197: ok 4371 197: ok 4372 197: ok 4373 197: ok 4374 197: ok 4375 197: ok 4376 197: ok 4377 197: ok 4378 197: ok 4379 197: ok 4380 197: ok 4381 197: ok 4382 197: ok 4383 197: ok 4384 197: ok 4385 197: ok 4386 197: ok 4387 197: ok 4388 197: ok 4389 197: ok 4390 197: ok 4391 197: ok 4392 197: ok 4393 197: ok 4394 197: ok 4395 197: ok 4396 197: ok 4397 197: ok 4398 197: ok 4399 197: ok 4400 197: ok 4401 197: ok 4402 197: ok 4403 197: ok 4404 197: ok 4405 197: ok 4406 197: ok 4407 197: ok 4408 197: ok 4409 197: ok 4410 197: ok 4411 197: ok 4412 197: ok 4413 197: ok 4414 197: ok 4415 197: ok 4416 197: ok 4417 197: ok 4418 197: ok 4419 197: ok 4420 197: ok 4421 197: ok 4422 197: ok 4423 197: ok 4424 197: ok 4425 197: ok 4426 197: ok 4427 197: ok 4428 197: ok 4429 197: ok 4430 197: ok 4431 197: ok 4432 197: ok 4433 197: ok 4434 197: ok 4435 197: ok 4436 197: ok 4437 197: ok 4438 197: ok 4439 197: ok 4440 197: ok 4441 197: ok 4442 197: ok 4443 197: ok 4444 197: ok 4445 197: ok 4446 197: ok 4447 197: ok 4448 197: ok 4449 197: ok 4450 197: ok 4451 197: ok 4452 197: ok 4453 197: ok 4454 197: ok 4455 197: ok 4456 197: ok 4457 197: ok 4458 197: ok 4459 197: ok 4460 197: ok 4461 197: ok 4462 197: ok 4463 197: ok 4464 197: ok 4465 197: ok 4466 197: ok 4467 197: ok 4468 197: ok 4469 197: ok 4470 197: ok 4471 197: ok 4472 197: ok 4473 197: ok 4474 197: ok 4475 197: ok 4476 197: ok 4477 197: ok 4478 197: ok 4479 197: ok 4480 197: ok 4481 197: ok 4482 197: ok 4483 197: ok 4484 197: ok 4485 197: ok 4486 197: ok 4487 197: ok 4488 197: ok 4489 197: ok 4490 197: ok 4491 197: ok 4492 197: ok 4493 197: ok 4494 197: ok 4495 197: ok 4496 197: ok 4497 197: ok 4498 197: ok 4499 197: ok 4500 197: ok 4501 197: ok 4502 197: ok 4503 197: ok 4504 197: ok 4505 197: ok 4506 197: ok 4507 197: ok 4508 197: ok 4509 197: ok 4510 197: ok 4511 197: ok 4512 197: ok 4513 197: ok 4514 197: ok 4515 197: ok 4516 197: ok 4517 197: ok 4518 197: ok 4519 197: ok 4520 197: ok 4521 197: ok 4522 197: ok 4523 197: ok 4524 197: ok 4525 197: ok 4526 197: ok 4527 197: ok 4528 197: ok 4529 197: ok 4530 197: ok 4531 197: ok 4532 197: ok 4533 197: ok 4534 197: ok 4535 197: ok 4536 197: ok 4537 197: ok 4538 197: ok 4539 197: ok 4540 197: ok 4541 197: ok 4542 197: ok 4543 197: ok 4544 197: ok 4545 197: ok 4546 197: ok 4547 197: ok 4548 197: ok 4549 197: ok 4550 197: ok 4551 197: ok 4552 197: ok 4553 197: ok 4554 197: ok 4555 197: ok 4556 197: ok 4557 197: ok 4558 197: ok 4559 197: ok 4560 197: ok 4561 197: ok 4562 197: ok 4563 197: ok 4564 197: ok 4565 197: ok 4566 197: ok 4567 197: ok 4568 197: ok 4569 197: ok 4570 197: ok 4571 197: ok 4572 197: ok 4573 197: ok 4574 197: ok 4575 197: ok 4576 197: ok 4577 197: ok 4578 197: ok 4579 197: ok 4580 197: ok 4581 197: ok 4582 197: ok 4583 197: ok 4584 197: ok 4585 197: ok 4586 197: ok 4587 197: ok 4588 197: ok 4589 197: ok 4590 197: ok 4591 197: ok 4592 197: ok 4593 197: ok 4594 197: ok 4595 197: ok 4596 197: ok 4597 197: ok 4598 197: ok 4599 197: ok 4600 197: ok 4601 197: ok 4602 197: ok 4603 197: ok 4604 197: ok 4605 197: ok 4606 197: ok 4607 197: ok 4608 197: ok 4609 197: ok 4610 197: ok 4611 197: ok 4612 197: ok 4613 197: ok 4614 197: ok 4615 197: ok 4616 197: ok 4617 197: ok 4618 197: ok 4619 197: ok 4620 197: ok 4621 197: ok 4622 197: ok 4623 197: ok 4624 197: ok 4625 197: ok 4626 197: ok 4627 197: ok 4628 197: ok 4629 197: ok 4630 197: ok 4631 197: ok 4632 197: ok 4633 197: ok 4634 197: ok 4635 197: ok 4636 197: ok 4637 197: ok 4638 197: ok 4639 197: ok 4640 197: ok 4641 197: ok 4642 197: ok 4643 197: ok 4644 197: ok 4645 197: ok 4646 197: ok 4647 197: ok 4648 197: ok 4649 197: ok 4650 197: ok 4651 197: ok 4652 197: ok 4653 197: ok 4654 197: ok 4655 197: ok 4656 197: ok 4657 197: ok 4658 197: ok 4659 197: ok 4660 197: ok 4661 197: ok 4662 197: ok 4663 197: ok 4664 197: ok 4665 197: ok 4666 197: ok 4667 197: ok 4668 197: ok 4669 197: ok 4670 197: ok 4671 197: ok 4672 197: ok 4673 197: ok 4674 197: ok 4675 197: ok 4676 197: ok 4677 197: ok 4678 197: ok 4679 197: ok 4680 197: ok 4681 197: ok 4682 197: ok 4683 197: ok 4684 197: ok 4685 197: ok 4686 197: ok 4687 197: ok 4688 197: ok 4689 197: ok 4690 197: ok 4691 197: ok 4692 197: ok 4693 197: ok 4694 197: ok 4695 197: ok 4696 197: ok 4697 197: ok 4698 197: ok 4699 197: ok 4700 197: ok 4701 197: ok 4702 197: ok 4703 197: ok 4704 197: ok 4705 197: ok 4706 197: ok 4707 197: ok 4708 197: ok 4709 197: ok 4710 197: ok 4711 197: ok 4712 197: ok 4713 197: ok 4714 197: ok 4715 197: ok 4716 197: ok 4717 197: ok 4718 197: ok 4719 197: ok 4720 197: ok 4721 197: ok 4722 197: ok 4723 197: ok 4724 197: ok 4725 197: ok 4726 197: ok 4727 197: ok 4728 197: ok 4729 197: ok 4730 197: ok 4731 197: ok 4732 197: ok 4733 197: ok 4734 197: ok 4735 197: ok 4736 197: ok 4737 197: ok 4738 197: ok 4739 197: ok 4740 197: ok 4741 197: ok 4742 197: ok 4743 197: ok 4744 197: ok 4745 197: ok 4746 197: ok 4747 197: ok 4748 197: ok 4749 197: ok 4750 197: ok 4751 197: ok 4752 197: ok 4753 197: ok 4754 197: ok 4755 197: ok 4756 197: ok 4757 197: ok 4758 197: ok 4759 197: ok 4760 197: ok 4761 197: ok 4762 197: ok 4763 197: ok 4764 197: ok 4765 197: ok 4766 197: ok 4767 197: ok 4768 197: ok 4769 197: ok 4770 197: ok 4771 197: ok 4772 197: ok 4773 197: ok 4774 197: ok 4775 197: ok 4776 197: ok 4777 197: ok 4778 197: ok 4779 197: ok 4780 197: ok 4781 197: ok 4782 197: ok 4783 197: ok 4784 197: ok 4785 197: ok 4786 197: ok 4787 197: ok 4788 197: ok 4789 197: ok 4790 197: ok 4791 197: ok 4792 197: ok 4793 197: ok 4794 197: ok 4795 197: ok 4796 197: ok 4797 197: ok 4798 197: ok 4799 197: ok 4800 197: ok 4801 197: ok 4802 197: ok 4803 197: ok 4804 197: ok 4805 197: ok 4806 197: ok 4807 197: ok 4808 197: ok 4809 197: ok 4810 197: ok 4811 197: ok 4812 197: ok 4813 197: ok 4814 197: ok 4815 197: ok 4816 197: ok 4817 197: ok 4818 197: ok 4819 197: ok 4820 197: ok 4821 197: ok 4822 197: ok 4823 197: ok 4824 197: ok 4825 197: ok 4826 197: ok 4827 197: ok 4828 197: ok 4829 197: ok 4830 197: ok 4831 197: ok 4832 197: ok 4833 197: ok 4834 197: ok 4835 197: ok 4836 197: ok 4837 197: ok 4838 197: ok 4839 197: ok 4840 197: ok 4841 197: ok 4842 197: ok 4843 197: ok 4844 197: ok 4845 197: ok 4846 197: ok 4847 197: ok 4848 197: ok 4849 197: ok 4850 197: ok 4851 197: ok 4852 197: ok 4853 197: ok 4854 197: ok 4855 197: ok 4856 197: ok 4857 197: ok 4858 197: ok 4859 197: ok 4860 197: ok 4861 197: ok 4862 197: ok 4863 197: ok 4864 197: ok 4865 197: ok 4866 197: ok 4867 197: ok 4868 197: ok 4869 197: ok 4870 197: ok 4871 197: ok 4872 197: ok 4873 197: ok 4874 197: ok 4875 197: ok 4876 197: ok 4877 197: ok 4878 197: ok 4879 197: ok 4880 197: ok 4881 197: ok 4882 197: ok 4883 197: ok 4884 197: ok 4885 197: ok 4886 197: ok 4887 197: ok 4888 197: ok 4889 197: ok 4890 197: ok 4891 197: ok 4892 197: ok 4893 197: ok 4894 197: ok 4895 197: ok 4896 197: ok 4897 197: ok 4898 197: ok 4899 197: ok 4900 197: ok 4901 197: ok 4902 197: ok 4903 197: ok 4904 197: ok 4905 197: ok 4906 197: ok 4907 197: ok 4908 197: ok 4909 197: ok 4910 197: ok 4911 197: ok 4912 197: ok 4913 197: ok 4914 197: ok 4915 197: ok 4916 197: ok 4917 197: ok 4918 197: ok 4919 197: ok 4920 197: ok 4921 197: ok 4922 197: ok 4923 197: ok 4924 197: ok 4925 197: ok 4926 197: ok 4927 197: ok 4928 197: ok 4929 197: ok 4930 197: ok 4931 197: ok 4932 197: ok 4933 197: ok 4934 197: ok 4935 197: ok 4936 197: ok 4937 197: ok 4938 197: ok 4939 197: ok 4940 197: ok 4941 197: ok 4942 197: ok 4943 197: ok 4944 197: ok 4945 197: ok 4946 197: ok 4947 197: ok 4948 197: ok 4949 197: ok 4950 197: ok 4951 197: ok 4952 197: ok 4953 197: ok 4954 197: ok 4955 197: ok 4956 197: ok 4957 197: ok 4958 197: ok 4959 197: ok 4960 197: ok 4961 197: ok 4962 197: ok 4963 197: ok 4964 197: ok 4965 197: ok 4966 197: ok 4967 197: ok 4968 197: ok 4969 197: ok 4970 197: ok 4971 197: ok 4972 197: ok 4973 197: ok 4974 197: ok 4975 197: ok 4976 197: ok 4977 197: ok 4978 197: ok 4979 197: ok 4980 197: ok 4981 197: ok 4982 197: ok 4983 197: ok 4984 197: ok 4985 197: ok 4986 197: ok 4987 197: ok 4988 197: ok 4989 197: ok 4990 197: ok 4991 197: ok 4992 197: ok 4993 197: ok 4994 197: ok 4995 197: ok 4996 197: ok 4997 197: ok 4998 197: ok 4999 197: ok 5000 197: ok 5001 197: ok 5002 197: ok 5003 197: ok 5004 197: ok 5005 197: ok 5006 197: ok 5007 197: ok 5008 197: ok 5009 197: ok 5010 197: ok 5011 197: ok 5012 197: ok 5013 197: ok 5014 197: ok 5015 197: ok 5016 197: ok 5017 197: ok 5018 197: ok 5019 197: ok 5020 197: ok 5021 197: ok 5022 197: ok 5023 197: ok 5024 197: ok 5025 197: ok 5026 197: ok 5027 197: ok 5028 197: ok 5029 197: ok 5030 197: ok 5031 197: ok 5032 197: ok 5033 197: ok 5034 197: ok 5035 197: ok 5036 197: ok 5037 197: ok 5038 197: ok 5039 197: ok 5040 197: ok 5041 197: ok 5042 197: ok 5043 197: ok 5044 197: ok 5045 197: ok 5046 197: ok 5047 197: ok 5048 197: ok 5049 197: ok 5050 197: ok 5051 197: ok 5052 197: ok 5053 197: ok 5054 197: ok 5055 197: ok 5056 197: ok 5057 197: ok 5058 197: ok 5059 197: ok 5060 197: ok 5061 197: ok 5062 197: ok 5063 197: ok 5064 197: ok 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6528 197: ok 6529 197: ok 6530 197: ok 6531 197: ok 6532 197: ok 6533 197: ok 6534 197: ok 6535 197: ok 6536 197: ok 6537 197: ok 6538 197: ok 6539 197: ok 6540 197: ok 6541 197: ok 6542 197: ok 6543 197: ok 6544 197: ok 6545 197: ok 6546 197: ok 6547 197: ok 6548 197: ok 6549 197: ok 6550 197: ok 6551 197: ok 6552 197: ok 6553 197: ok 6554 197: ok 6555 197: ok 6556 197: ok 6557 197: ok 6558 197: ok 6559 197: ok 6560 197: ok 6561 197: ok 6562 197: ok 6563 197: ok 6564 197: ok 6565 197: ok 6566 197: ok 6567 197: ok 6568 197: ok 6569 197: ok 6570 197: ok 6571 197: ok 6572 197: ok 6573 197: ok 6574 197: ok 6575 197: ok 6576 197: ok 6577 197: ok 6578 197: ok 6579 197: ok 6580 197: ok 6581 197: ok 6582 197: ok 6583 197: ok 6584 197: ok 6585 197: ok 6586 197: ok 6587 197: ok 6588 197: ok 6589 197: ok 6590 197: ok 6591 197: ok 6592 197: ok 6593 197: ok 6594 197: ok 6595 197: ok 6596 197: ok 6597 197: ok 6598 197: ok 6599 197: ok 6600 197: ok 6601 197: ok 6602 197: ok 6603 197: ok 6604 197: ok 6605 197: ok 6606 197: ok 6607 197: ok 6608 197: ok 6609 197: ok 6610 197: ok 6611 197: ok 6612 197: ok 6613 197: ok 6614 197: ok 6615 197: ok 6616 197: ok 6617 197: ok 6618 197: ok 6619 197: ok 6620 197: ok 6621 197: ok 6622 197: ok 6623 197: ok 6624 197: ok 6625 197: ok 6626 197: ok 6627 197: ok 6628 197: ok 6629 197: ok 6630 197: ok 6631 197: ok 6632 197: ok 6633 197: ok 6634 197: ok 6635 197: ok 6636 197: ok 6637 197: ok 6638 197: ok 6639 197: ok 6640 197: ok 6641 197: ok 6642 197: ok 6643 197: ok 6644 197: ok 6645 197: ok 6646 197: ok 6647 197: ok 6648 197: ok 6649 197: ok 6650 197: ok 6651 197: ok 6652 197: ok 6653 197: ok 6654 197: ok 6655 197: ok 6656 197: ok 6657 197: ok 6658 197: ok 6659 197: ok 6660 197: ok 6661 197: ok 6662 197: ok 6663 197: ok 6664 197: ok 6665 197: ok 6666 197: ok 6667 197: ok 6668 197: ok 6669 197: ok 6670 197: ok 6671 197: ok 6672 197: ok 6673 197: ok 6674 197: ok 6675 197: ok 6676 197: ok 6677 197: ok 6678 197: ok 6679 197: ok 6680 197: ok 6681 197: ok 6682 197: ok 6683 197: ok 6684 197: ok 6685 197: ok 6686 197: ok 6687 197: ok 6688 197: ok 6689 197: ok 6690 197: ok 6691 197: ok 6692 197: ok 6693 197: ok 6694 197: ok 6695 197: ok 6696 197: ok 6697 197: ok 6698 197: ok 6699 197: ok 6700 197: ok 6701 197: ok 6702 197: ok 6703 197: ok 6704 197: ok 6705 197: ok 6706 197: ok 6707 197: ok 6708 197: ok 6709 197: ok 6710 197: ok 6711 197: ok 6712 197: ok 6713 197: ok 6714 197: ok 6715 197: ok 6716 197: ok 6717 197: ok 6718 197: ok 6719 197: ok 6720 197: ok 6721 197: ok 6722 197: ok 6723 197: ok 6724 197: ok 6725 197: ok 6726 197: ok 6727 197: ok 6728 197: ok 6729 197: ok 6730 197: ok 6731 197: ok 6732 197: ok 6733 197: ok 6734 197: ok 6735 197: ok 6736 197: ok 6737 197: ok 6738 197: ok 6739 197: ok 6740 197: ok 6741 197: ok 6742 197: ok 6743 197: ok 6744 197: ok 6745 197: ok 6746 197: ok 6747 197: ok 6748 197: ok 6749 197: ok 6750 197: ok 6751 197: ok 6752 197: ok 6753 197: ok 6754 197: ok 6755 197: ok 6756 197: ok 6757 197: ok 6758 197: ok 6759 197: ok 6760 197: ok 6761 197: ok 6762 197: ok 6763 197: ok 6764 197: ok 6765 197: ok 6766 197: ok 6767 197: ok 6768 197: ok 6769 197: ok 6770 197: ok 6771 197: ok 6772 197: ok 6773 197: ok 6774 197: ok 6775 197: ok 6776 197: ok 6777 197: ok 6778 197: ok 6779 197: ok 6780 197: ok 6781 197: ok 6782 197: ok 6783 197: ok 6784 197: ok 6785 197: ok 6786 197: ok 6787 197: ok 6788 197: ok 6789 197: ok 6790 197: ok 6791 197: ok 6792 197: ok 6793 197: ok 6794 197: ok 6795 197: ok 6796 197: ok 6797 197: ok 6798 197: ok 6799 197: ok 6800 197: ok 6801 197: ok 6802 197: ok 6803 197: ok 6804 197: ok 6805 197: ok 6806 197: ok 6807 197: ok 6808 197: ok 6809 197: ok 6810 197: ok 6811 197: ok 6812 197: ok 6813 197: ok 6814 197: ok 6815 197: ok 6816 197: ok 6817 197: ok 6818 197: ok 6819 197: ok 6820 197: ok 6821 197: ok 6822 197: ok 6823 197: ok 6824 197: ok 6825 197: ok 6826 197: ok 6827 197: ok 6828 197: ok 6829 197: ok 6830 197: ok 6831 197: ok 6832 197: ok 6833 197: ok 6834 197: ok 6835 197: ok 6836 197: ok 6837 197: ok 6838 197: ok 6839 197: ok 6840 197: ok 6841 197: ok 6842 197: ok 6843 197: ok 6844 197: ok 6845 197: ok 6846 197: ok 6847 197: ok 6848 197: ok 6849 197: ok 6850 197: ok 6851 197: ok 6852 197: ok 6853 197: ok 6854 197: ok 6855 197: ok 6856 197: ok 6857 197: ok 6858 197: ok 6859 197: ok 6860 197: ok 6861 197: ok 6862 197: ok 6863 197: ok 6864 197: ok 6865 197: ok 6866 197: ok 6867 197: ok 6868 197: ok 6869 197: ok 6870 197: ok 6871 197: ok 6872 197: ok 6873 197: ok 6874 197: ok 6875 197: ok 6876 197: ok 6877 197: ok 6878 197: ok 6879 197: ok 6880 197: ok 6881 197: ok 6882 197: ok 6883 197: ok 6884 197: ok 6885 197: ok 6886 197: ok 6887 197: ok 6888 197: ok 6889 197: ok 6890 197: ok 6891 197: ok 6892 197: ok 6893 197: ok 6894 197: ok 6895 197: ok 6896 197: ok 6897 197: ok 6898 197: ok 6899 197: ok 6900 197: ok 6901 197: ok 6902 197: ok 6903 197: ok 6904 197: ok 6905 197: ok 6906 197: ok 6907 197: ok 6908 197: ok 6909 197: ok 6910 197: ok 6911 197: ok 6912 197: ok 6913 197: ok 6914 197: ok 6915 197: ok 6916 197: ok 6917 197: ok 6918 197: ok 6919 197: ok 6920 197: ok 6921 197: ok 6922 197: ok 6923 197: ok 6924 197: ok 6925 197: ok 6926 197: ok 6927 197: ok 6928 197: ok 6929 197: ok 6930 197: ok 6931 197: ok 6932 197: ok 6933 197: ok 6934 197: ok 6935 197: ok 6936 197: ok 6937 197: ok 6938 197: ok 6939 197: ok 6940 197: ok 6941 197: ok 6942 197: ok 6943 197: ok 6944 197: ok 6945 197: ok 6946 197: ok 6947 197: ok 6948 197: ok 6949 197: ok 6950 197: ok 6951 197: ok 6952 197: ok 6953 197: ok 6954 197: ok 6955 197: ok 6956 197: ok 6957 197: ok 6958 197: ok 6959 197: ok 6960 197: ok 6961 197: ok 6962 197: ok 6963 197: ok 6964 197: ok 6965 197: ok 6966 197: ok 6967 197: ok 6968 197: ok 6969 197: ok 6970 197: ok 6971 197: ok 6972 197: ok 6973 197: ok 6974 197: ok 6975 197: ok 6976 197: ok 6977 197: ok 6978 197: ok 6979 197: ok 6980 197: ok 6981 197: ok 6982 197: ok 6983 197: ok 6984 197: ok 6985 197: ok 6986 197: ok 6987 197: ok 6988 197: ok 6989 197: ok 6990 197: ok 6991 197: ok 6992 197: ok 6993 197: ok 6994 197: ok 6995 197: ok 6996 197: ok 6997 197: ok 6998 197: ok 6999 197: ok 7000 197: # math: passed testEigenvalues 197: # math: entering testEigenvectors 197: ok 7001 197: ok 7002 197: ok 7003 197: ok 7004 197: ok 7005 197: ok 7006 197: ok 7007 197: ok 7008 197: ok 7009 197: ok 7010 197: ok 7011 197: ok 7012 197: ok 7013 197: ok 7014 197: ok 7015 197: ok 7016 197: ok 7017 197: ok 7018 197: ok 7019 197: ok 7020 197: ok 7021 197: ok 7022 197: ok 7023 197: ok 7024 197: ok 7025 197: ok 7026 197: ok 7027 197: ok 7028 197: ok 7029 197: ok 7030 197: ok 7031 197: ok 7032 197: ok 7033 197: ok 7034 197: ok 7035 197: ok 7036 197: ok 7037 197: ok 7038 197: ok 7039 197: ok 7040 197: ok 7041 197: ok 7042 197: ok 7043 197: ok 7044 197: ok 7045 197: ok 7046 197: ok 7047 197: ok 7048 197: ok 7049 197: ok 7050 197: ok 7051 197: ok 7052 197: ok 7053 197: ok 7054 197: ok 7055 197: ok 7056 197: ok 7057 197: ok 7058 197: ok 7059 197: ok 7060 197: ok 7061 197: ok 7062 197: ok 7063 197: ok 7064 197: ok 7065 197: ok 7066 197: ok 7067 197: ok 7068 197: ok 7069 197: ok 7070 197: ok 7071 197: ok 7072 197: ok 7073 197: ok 7074 197: ok 7075 197: ok 7076 197: ok 7077 197: ok 7078 197: ok 7079 197: ok 7080 197: ok 7081 197: ok 7082 197: ok 7083 197: ok 7084 197: ok 7085 197: ok 7086 197: ok 7087 197: ok 7088 197: ok 7089 197: ok 7090 197: ok 7091 197: ok 7092 197: ok 7093 197: ok 7094 197: ok 7095 197: ok 7096 197: ok 7097 197: ok 7098 197: ok 7099 197: ok 7100 197: ok 7101 197: ok 7102 197: ok 7103 197: ok 7104 197: ok 7105 197: ok 7106 197: ok 7107 197: ok 7108 197: ok 7109 197: ok 7110 197: ok 7111 197: ok 7112 197: ok 7113 197: ok 7114 197: ok 7115 197: ok 7116 197: ok 7117 197: ok 7118 197: ok 7119 197: ok 7120 197: ok 7121 197: ok 7122 197: ok 7123 197: ok 7124 197: ok 7125 197: ok 7126 197: ok 7127 197: ok 7128 197: ok 7129 197: ok 7130 197: ok 7131 197: ok 7132 197: ok 7133 197: ok 7134 197: ok 7135 197: ok 7136 197: ok 7137 197: ok 7138 197: ok 7139 197: ok 7140 197: ok 7141 197: ok 7142 197: ok 7143 197: ok 7144 197: ok 7145 197: ok 7146 197: ok 7147 197: ok 7148 197: ok 7149 197: ok 7150 197: ok 7151 197: ok 7152 197: ok 7153 197: ok 7154 197: ok 7155 197: ok 7156 197: ok 7157 197: ok 7158 197: ok 7159 197: ok 7160 197: ok 7161 197: ok 7162 197: ok 7163 197: ok 7164 197: ok 7165 197: ok 7166 197: ok 7167 197: ok 7168 197: ok 7169 197: ok 7170 197: ok 7171 197: ok 7172 197: ok 7173 197: ok 7174 197: ok 7175 197: ok 7176 197: ok 7177 197: ok 7178 197: ok 7179 197: ok 7180 197: ok 7181 197: ok 7182 197: ok 7183 197: ok 7184 197: ok 7185 197: ok 7186 197: ok 7187 197: ok 7188 197: ok 7189 197: ok 7190 197: ok 7191 197: ok 7192 197: ok 7193 197: ok 7194 197: ok 7195 197: ok 7196 197: ok 7197 197: ok 7198 197: ok 7199 197: ok 7200 197: ok 7201 197: ok 7202 197: ok 7203 197: ok 7204 197: ok 7205 197: ok 7206 197: ok 7207 197: ok 7208 197: ok 7209 197: ok 7210 197: ok 7211 197: ok 7212 197: ok 7213 197: ok 7214 197: ok 7215 197: ok 7216 197: ok 7217 197: ok 7218 197: ok 7219 197: ok 7220 197: ok 7221 197: ok 7222 197: ok 7223 197: ok 7224 197: ok 7225 197: ok 7226 197: ok 7227 197: ok 7228 197: ok 7229 197: ok 7230 197: ok 7231 197: ok 7232 197: ok 7233 197: ok 7234 197: ok 7235 197: ok 7236 197: ok 7237 197: ok 7238 197: ok 7239 197: ok 7240 197: ok 7241 197: ok 7242 197: ok 7243 197: ok 7244 197: ok 7245 197: ok 7246 197: ok 7247 197: ok 7248 197: ok 7249 197: ok 7250 197: ok 7251 197: ok 7252 197: ok 7253 197: ok 7254 197: ok 7255 197: ok 7256 197: ok 7257 197: ok 7258 197: ok 7259 197: ok 7260 197: ok 7261 197: ok 7262 197: ok 7263 197: ok 7264 197: ok 7265 197: ok 7266 197: ok 7267 197: ok 7268 197: ok 7269 197: ok 7270 197: ok 7271 197: ok 7272 197: ok 7273 197: ok 7274 197: ok 7275 197: ok 7276 197: ok 7277 197: ok 7278 197: ok 7279 197: ok 7280 197: ok 7281 197: ok 7282 197: ok 7283 197: ok 7284 197: ok 7285 197: ok 7286 197: ok 7287 197: ok 7288 197: ok 7289 197: ok 7290 197: ok 7291 197: ok 7292 197: ok 7293 197: ok 7294 197: ok 7295 197: ok 7296 197: ok 7297 197: ok 7298 197: ok 7299 197: ok 7300 197: ok 7301 197: ok 7302 197: ok 7303 197: ok 7304 197: ok 7305 197: ok 7306 197: ok 7307 197: ok 7308 197: ok 7309 197: ok 7310 197: ok 7311 197: ok 7312 197: ok 7313 197: ok 7314 197: ok 7315 197: ok 7316 197: ok 7317 197: ok 7318 197: ok 7319 197: ok 7320 197: ok 7321 197: ok 7322 197: ok 7323 197: ok 7324 197: ok 7325 197: ok 7326 197: ok 7327 197: ok 7328 197: ok 7329 197: ok 7330 197: ok 7331 197: ok 7332 197: ok 7333 197: ok 7334 197: ok 7335 197: ok 7336 197: ok 7337 197: ok 7338 197: ok 7339 197: ok 7340 197: ok 7341 197: ok 7342 197: ok 7343 197: ok 7344 197: ok 7345 197: ok 7346 197: ok 7347 197: ok 7348 197: ok 7349 197: ok 7350 197: ok 7351 197: ok 7352 197: ok 7353 197: ok 7354 197: ok 7355 197: ok 7356 197: ok 7357 197: ok 7358 197: ok 7359 197: ok 7360 197: ok 7361 197: ok 7362 197: ok 7363 197: ok 7364 197: ok 7365 197: ok 7366 197: ok 7367 197: ok 7368 197: ok 7369 197: ok 7370 197: ok 7371 197: ok 7372 197: ok 7373 197: ok 7374 197: ok 7375 197: ok 7376 197: ok 7377 197: ok 7378 197: ok 7379 197: ok 7380 197: ok 7381 197: ok 7382 197: ok 7383 197: ok 7384 197: ok 7385 197: ok 7386 197: ok 7387 197: ok 7388 197: ok 7389 197: ok 7390 197: ok 7391 197: ok 7392 197: ok 7393 197: ok 7394 197: ok 7395 197: ok 7396 197: ok 7397 197: ok 7398 197: ok 7399 197: ok 7400 197: ok 7401 197: ok 7402 197: ok 7403 197: ok 7404 197: ok 7405 197: ok 7406 197: ok 7407 197: ok 7408 197: ok 7409 197: ok 7410 197: ok 7411 197: ok 7412 197: ok 7413 197: ok 7414 197: ok 7415 197: ok 7416 197: ok 7417 197: ok 7418 197: ok 7419 197: ok 7420 197: ok 7421 197: ok 7422 197: ok 7423 197: ok 7424 197: ok 7425 197: ok 7426 197: ok 7427 197: ok 7428 197: ok 7429 197: ok 7430 197: ok 7431 197: ok 7432 197: ok 7433 197: ok 7434 197: ok 7435 197: ok 7436 197: ok 7437 197: ok 7438 197: ok 7439 197: ok 7440 197: ok 7441 197: ok 7442 197: ok 7443 197: ok 7444 197: ok 7445 197: ok 7446 197: ok 7447 197: ok 7448 197: ok 7449 197: ok 7450 197: ok 7451 197: ok 7452 197: ok 7453 197: ok 7454 197: ok 7455 197: ok 7456 197: ok 7457 197: ok 7458 197: ok 7459 197: ok 7460 197: ok 7461 197: ok 7462 197: ok 7463 197: ok 7464 197: ok 7465 197: ok 7466 197: ok 7467 197: ok 7468 197: ok 7469 197: ok 7470 197: ok 7471 197: ok 7472 197: ok 7473 197: ok 7474 197: ok 7475 197: ok 7476 197: ok 7477 197: ok 7478 197: ok 7479 197: ok 7480 197: ok 7481 197: ok 7482 197: ok 7483 197: ok 7484 197: ok 7485 197: ok 7486 197: ok 7487 197: ok 7488 197: ok 7489 197: ok 7490 197: ok 7491 197: ok 7492 197: ok 7493 197: ok 7494 197: ok 7495 197: ok 7496 197: ok 7497 197: ok 7498 197: ok 7499 197: ok 7500 197: ok 7501 197: ok 7502 197: ok 7503 197: ok 7504 197: ok 7505 197: ok 7506 197: ok 7507 197: ok 7508 197: ok 7509 197: ok 7510 197: ok 7511 197: ok 7512 182/229 Test #196: test_math_3 ...................... Passed 0.27 sec test 199 Start 199: test_pdbreadfile_1 199: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" 199: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 199: Environment variables: 199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 199: Test timeout computed to be: 1500 test 200 Start 200: test_pdbreadfile_2 200: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" 200: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 200: Environment variables: 200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 200: Test timeout computed to be: 1500 test 201 Start 201: test_pdbreadfile_3 201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" 201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 201: Environment variables: 201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 201: Test timeout computed to be: 1500 test 202 Start 202: test_pdbreadfile_4 202: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" 202: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 202: Environment variables: 202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 202: Test timeout computed to be: 1500 178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) 178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) 178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) 178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) 178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) 178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) 178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) 178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) 178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) 178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) 178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) 178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) 178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) 178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) 178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) 178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) 178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) 178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) 178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) 178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) 178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) 178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) 178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) 178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) 178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) 178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) 178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) 178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) 178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) 178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) 178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) 178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) 178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) 178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) 178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) 178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) 178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) 178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) 178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) 178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n69_peh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n6b_dmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7i_ly1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7j_idi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n95_fth.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_fti.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_hfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nax_ih5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nb6_utp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nbe_mlt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nc1_mth.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nco_chr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ncr_w11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nd5_2bf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nde_mon.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndv_fr0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndw_fr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndy_fr3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndz_fr5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfq_aoi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfu_rrp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfw_rrr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfx_rdr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfy_rtr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nh3_car.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_hda.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_pgs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhu_153.sdf 185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) 185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) 185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) 185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) 185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) 185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) 185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) 185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) 185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) 185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) 185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) 185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) 185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) 185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) 185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) 185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) 185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) 185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) 185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) 185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) 185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) 177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) 177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) 177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) 177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01) 177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03) 177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00) 177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00) 177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00) 177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04) 177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13) 177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00) 177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03) 177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01) 177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00) 177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00) 177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03) 177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01) 177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02) 177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02) 177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00) 177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00) 177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00) 177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04) 177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11) 177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00) 177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00) 177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00) 177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01) 177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01) 177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00) 177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00) 177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00) 177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03) 177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02) 177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00) 177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01) 177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00) 177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00) 177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) 177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) 177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) 197: ok 7513 197: ok 7514 197: ok 7515 197: ok 7516 197: ok 7517 197: ok 7518 197: ok 7519 197: ok 7520 197: ok 7521 197: ok 7522 197: ok 7523 197: ok 7524 197: ok 7525 197: ok 7526 197: ok 7527 197: ok 7528 197: ok 7529 197: ok 7530 197: ok 7531 197: ok 7532 197: ok 7533 197: ok 7534 197: ok 7535 197: ok 7536 197: ok 7537 197: ok 7538 197: ok 7539 197: ok 7540 197: ok 7541 197: ok 7542 197: ok 7543 197: ok 7544 197: ok 7545 197: ok 7546 197: ok 7547 197: ok 7548 197: ok 7549 197: ok 7550 197: ok 7551 197: ok 7552 197: ok 7553 197: ok 7554 197: ok 7555 197: ok 7556 197: ok 7557 197: ok 7558 197: ok 7559 197: ok 7560 197: ok 7561 197: ok 7562 197: ok 7563 197: ok 7564 197: ok 7565 197: ok 7566 197: ok 7567 197: ok 7568 197: ok 7569 197: ok 7570 197: ok 7571 197: ok 7572 197: ok 7573 197: ok 7574 197: ok 7575 197: ok 7576 197: ok 7577 197: ok 7578 197: ok 7579 197: ok 7580 197: ok 7581 197: ok 7582 197: ok 7583 197: ok 7584 197: ok 7585 197: ok 7586 197: ok 7587 197: ok 7588 197: ok 7589 197: ok 7590 197: ok 7591 197: ok 7592 197: ok 7593 197: ok 7594 197: ok 7595 197: ok 7596 197: ok 7597 197: ok 7598 197: ok 7599 197: ok 7600 197: ok 7601 197: ok 7602 197: ok 7603 197: ok 7604 197: ok 7605 197: ok 7606 197: ok 7607 197: ok 7608 197: ok 7609 197: ok 7610 197: ok 7611 197: ok 7612 197: ok 7613 197: ok 7614 197: ok 7615 197: ok 7616 197: ok 7617 197: ok 7618 197: ok 7619 197: ok 7620 197: ok 7621 197: ok 7622 197: ok 7623 197: ok 7624 197: ok 7625 197: ok 7626 197: ok 7627 197: ok 7628 197: ok 7629 197: ok 7630 197: ok 7631 197: ok 7632 197: ok 7633 197: ok 7634 197: ok 7635 197: ok 7636 197: ok 7637 197: ok 7638 197: ok 7639 197: ok 7640 197: ok 7641 197: ok 7642 197: ok 7643 197: ok 7644 197: ok 7645 197: ok 7646 197: ok 7647 197: ok 7648 197: ok 7649 197: ok 7650 197: ok 7651 197: ok 7652 197: ok 7653 197: ok 7654 197: ok 7655 197: ok 7656 197: ok 7657 197: ok 7658 197: ok 7659 197: ok 7660 197: ok 7661 197: ok 7662 197: ok 7663 197: ok 7664 197: ok 7665 197: ok 7666 197: ok 7667 197: ok 7668 197: ok 7669 197: ok 7670 197: ok 7671 197: ok 7672 197: ok 7673 197: ok 7674 197: ok 7675 197: ok 7676 197: ok 7677 197: ok 7678 197: ok 7679 197: ok 7680 197: ok 7681 197: ok 7682 197: ok 7683 197: ok 7684 197: ok 7685 197: ok 7686 197: ok 7687 197: ok 7688 197: ok 7689 197: ok 7690 197: ok 7691 197: ok 7692 197: ok 7693 197: ok 7694 197: ok 7695 197: ok 7696 197: ok 7697 197: ok 7698 197: ok 7699 197: ok 7700 197: ok 7701 197: ok 7702 197: ok 7703 197: ok 7704 197: ok 7705 197: ok 7706 197: ok 7707 197: ok 7708 197: ok 7709 197: ok 7710 197: ok 7711 197: ok 7712 197: ok 7713 197: ok 7714 197: ok 7715 197: ok 7716 197: ok 7717 197: ok 7718 197: ok 7719 197: ok 7720 197: ok 7721 197: ok 7722 197: ok 7723 197: ok 7724 197: ok 7725 197: ok 7726 197: ok 7727 197: ok 7728 197: ok 7729 197: ok 7730 197: ok 7731 197: ok 7732 197: ok 7733 197: ok 7734 197: ok 7735 197: ok 7736 197: ok 7737 197: ok 7738 197: ok 7739 197: ok 7740 197: ok 7741 197: ok 7742 197: ok 7743 197: ok 7744 197: ok 7745 197: ok 7746 197: ok 7747 197: ok 7748 197: ok 7749 197: ok 7750 197: ok 7751 197: ok 7752 197: ok 7753 197: ok 7754 197: ok 7755 197: ok 7756 197: ok 7757 197: ok 7758 197: ok 7759 197: ok 7760 197: ok 7761 197: ok 7762 197: ok 7763 197: ok 7764 197: ok 7765 197: ok 7766 197: ok 7767 197: ok 7768 197: ok 7769 197: ok 7770 197: ok 7771 197: ok 7772 197: ok 7773 197: ok 7774 197: ok 7775 197: ok 7776 197: ok 7777 197: ok 7778 197: ok 7779 197: ok 7780 197: ok 7781 197: ok 7782 197: ok 7783 197: ok 7784 197: ok 7785 197: ok 7786 197: ok 7787 197: ok 7788 197: ok 7789 197: ok 7790 197: ok 7791 197: ok 7792 197: ok 7793 197: ok 7794 197: ok 7795 197: ok 7796 197: ok 7797 197: ok 7798 197: ok 7799 197: ok 7800 197: ok 7801 197: ok 7802 197: ok 7803 197: ok 7804 197: ok 7805 197: ok 7806 197: ok 7807 197: ok 7808 197: ok 7809 197: ok 7810 197: ok 7811 197: ok 7812 197: ok 7813 197: ok 7814 197: ok 7815 197: ok 7816 197: ok 7817 197: ok 7818 197: ok 7819 197: ok 7820 197: ok 7821 197: ok 7822 197: ok 7823 197: ok 7824 197: ok 7825 197: ok 7826 197: ok 7827 197: ok 7828 197: ok 7829 197: ok 7830 197: ok 7831 197: ok 7832 197: ok 7833 197: ok 7834 197: ok 7835 197: ok 7836 197: ok 7837 197: ok 7838 197: ok 7839 197: ok 7840 197: ok 7841 197: ok 7842 197: ok 7843 197: ok 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8691 197: ok 8692 197: ok 8693 197: ok 8694 197: ok 8695 197: ok 8696 197: ok 8697 197: ok 8698 197: ok 8699 197: ok 8700 197: ok 8701 197: ok 8702 197: ok 8703 197: ok 8704 197: ok 8705 197: ok 8706 197: ok 8707 197: ok 8708 197: ok 8709 197: ok 8710 197: ok 8711 197: ok 8712 197: ok 8713 197: ok 8714 197: ok 8715 197: ok 8716 197: ok 8717 197: ok 8718 197: ok 8719 197: ok 8720 197: ok 8721 197: ok 8722 197: ok 8723 197: ok 8724 197: ok 8725 197: ok 8726 197: ok 8727 197: ok 8728 197: ok 8729 197: ok 8730 197: ok 8731 197: ok 8732 197: ok 8733 197: ok 8734 197: ok 8735 197: ok 8736 197: ok 8737 197: ok 8738 197: ok 8739 197: ok 8740 197: ok 8741 197: ok 8742 197: ok 8743 197: ok 8744 197: ok 8745 197: ok 8746 197: ok 8747 197: ok 8748 197: ok 8749 197: ok 8750 197: ok 8751 197: ok 8752 197: ok 8753 197: ok 8754 197: ok 8755 197: ok 8756 197: ok 8757 197: ok 8758 197: ok 8759 197: ok 8760 197: ok 8761 197: ok 8762 197: ok 8763 197: ok 8764 197: ok 8765 197: ok 8766 197: ok 8767 197: ok 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8922 197: ok 8923 197: ok 8924 197: ok 8925 197: ok 8926 197: ok 8927 197: ok 8928 197: ok 8929 197: ok 8930 197: ok 8931 197: ok 8932 197: ok 8933 197: ok 8934 197: ok 8935 197: ok 8936 197: ok 8937 197: ok 8938 197: ok 8939 197: ok 8940 197: ok 8941 197: ok 8942 197: ok 8943 197: ok 8944 197: ok 8945 197: ok 8946 197: ok 8947 197: ok 8948 197: ok 8949 197: ok 8950 197: ok 8951 197: ok 8952 197: ok 8953 197: ok 8954 197: ok 8955 197: ok 8956 197: ok 8957 197: ok 8958 197: ok 8959 197: ok 8960 197: ok 8961 197: ok 8962 197: ok 8963 197: ok 8964 197: ok 8965 197: ok 8966 197: ok 8967 197: ok 8968 197: ok 8969 197: ok 8970 197: ok 8971 197: ok 8972 197: ok 8973 197: ok 8974 197: ok 8975 197: ok 8976 197: ok 8977 197: ok 8978 197: ok 8979 197: ok 8980 197: ok 8981 197: ok 8982 197: ok 8983 197: ok 8984 197: ok 8985 197: ok 8986 197: ok 8987 197: ok 8988 197: ok 8989 197: ok 8990 197: ok 8991 197: ok 8992 197: ok 8993 197: ok 8994 197: ok 8995 197: ok 8996 197: ok 8997 197: ok 8998 197: ok 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9153 197: ok 9154 197: ok 9155 197: ok 9156 197: ok 9157 197: ok 9158 197: ok 9159 197: ok 9160 197: ok 9161 197: ok 9162 197: ok 9163 197: ok 9164 197: ok 9165 197: ok 9166 197: ok 9167 197: ok 9168 197: ok 9169 197: ok 9170 197: ok 9171 197: ok 9172 197: ok 9173 197: ok 9174 197: ok 9175 197: ok 9176 197: ok 9177 197: ok 9178 197: ok 9179 197: ok 9180 197: ok 9181 197: ok 9182 197: ok 9183 197: ok 9184 197: ok 9185 197: ok 9186 197: ok 9187 197: ok 9188 197: ok 9189 197: ok 9190 197: ok 9191 197: ok 9192 197: ok 9193 197: ok 9194 197: ok 9195 197: ok 9196 197: ok 9197 197: ok 9198 197: ok 9199 197: ok 9200 197: ok 9201 197: ok 9202 197: ok 9203 197: ok 9204 197: ok 9205 197: ok 9206 197: ok 9207 197: ok 9208 197: ok 9209 197: ok 9210 197: ok 9211 197: ok 9212 197: ok 9213 197: ok 9214 197: ok 9215 197: ok 9216 197: ok 9217 197: ok 9218 197: ok 9219 197: ok 9220 197: ok 9221 197: ok 9222 197: ok 9223 197: ok 9224 197: ok 9225 197: ok 9226 197: ok 9227 197: ok 9228 197: ok 9229 197: ok 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9307 197: ok 9308 197: ok 9309 197: ok 9310 197: ok 9311 197: ok 9312 197: ok 9313 197: ok 9314 197: ok 9315 197: ok 9316 197: ok 9317 197: ok 9318 197: ok 9319 197: ok 9320 197: ok 9321 197: ok 9322 197: ok 9323 197: ok 9324 197: ok 9325 197: ok 9326 197: ok 9327 197: ok 9328 197: ok 9329 197: ok 9330 197: ok 9331 197: ok 9332 197: ok 9333 197: ok 9334 197: ok 9335 197: ok 9336 197: ok 9337 197: ok 9338 197: ok 9339 197: ok 9340 197: ok 9341 197: ok 9342 197: ok 9343 197: ok 9344 197: ok 9345 197: ok 9346 197: ok 9347 197: ok 9348 197: ok 9349 197: ok 9350 197: ok 9351 197: ok 9352 197: ok 9353 197: ok 9354 197: ok 9355 197: ok 9356 197: ok 9357 197: ok 9358 197: ok 9359 197: ok 9360 197: ok 9361 197: ok 9362 197: ok 9363 197: ok 9364 197: ok 9365 197: ok 9366 197: ok 9367 197: ok 9368 197: ok 9369 197: ok 9370 197: ok 9371 197: ok 9372 197: ok 9373 197: ok 9374 197: ok 9375 197: ok 9376 197: ok 9377 197: ok 9378 197: ok 9379 197: ok 9380 197: ok 9381 197: ok 9382 197: ok 9383 197: ok 9384 197: ok 9385 197: ok 9386 197: ok 9387 197: ok 9388 197: ok 9389 197: ok 9390 197: ok 9391 197: ok 9392 197: ok 9393 197: ok 9394 197: ok 9395 197: ok 9396 197: ok 9397 197: ok 9398 197: ok 9399 197: ok 9400 197: ok 9401 197: ok 9402 197: ok 9403 197: ok 9404 197: ok 9405 197: ok 9406 197: ok 9407 197: ok 9408 197: ok 9409 197: ok 9410 197: ok 9411 197: ok 9412 197: ok 9413 197: ok 9414 197: ok 9415 197: ok 9416 197: ok 9417 197: ok 9418 197: ok 9419 197: ok 9420 197: ok 9421 197: ok 9422 197: ok 9423 197: ok 9424 197: ok 9425 197: ok 9426 197: ok 9427 197: ok 9428 197: ok 9429 197: ok 9430 197: ok 9431 197: ok 9432 197: ok 9433 197: ok 9434 197: ok 9435 197: ok 9436 197: ok 9437 197: ok 9438 197: ok 9439 197: ok 9440 197: ok 9441 197: ok 9442 197: ok 9443 197: ok 9444 197: ok 9445 197: ok 9446 197: ok 9447 197: ok 9448 197: ok 9449 197: ok 9450 197: ok 9451 197: ok 9452 197: ok 9453 197: ok 9454 197: ok 9455 197: ok 9456 197: ok 9457 197: ok 9458 197: ok 9459 197: ok 9460 197: ok 9461 197: ok 9462 197: ok 9463 197: ok 9464 197: ok 9465 197: ok 9466 197: ok 9467 197: ok 9468 197: ok 9469 197: ok 9470 197: ok 9471 197: ok 9472 197: ok 9473 197: ok 9474 197: ok 9475 197: ok 9476 197: ok 9477 197: ok 9478 197: ok 9479 197: ok 9480 197: ok 9481 197: ok 9482 197: ok 9483 197: ok 9484 197: ok 9485 197: ok 9486 197: ok 9487 197: ok 9488 197: ok 9489 197: ok 9490 197: ok 9491 197: ok 9492 197: ok 9493 197: ok 9494 197: ok 9495 197: ok 9496 197: ok 9497 197: ok 9498 197: ok 9499 197: ok 9500 197: ok 9501 197: ok 9502 197: ok 9503 197: ok 9504 197: ok 9505 197: ok 9506 197: ok 9507 197: ok 9508 197: ok 9509 197: ok 9510 197: ok 9511 197: ok 9512 197: ok 9513 197: ok 9514 197: ok 9515 197: ok 9516 197: ok 9517 197: ok 9518 197: ok 9519 197: ok 9520 197: ok 9521 197: ok 9522 197: ok 9523 197: ok 9524 197: ok 9525 197: ok 9526 197: ok 9527 197: ok 9528 197: ok 9529 197: ok 9530 197: ok 9531 197: ok 9532 197: ok 9533 197: ok 9534 197: ok 9535 197: ok 9536 197: ok 9537 197: ok 9538 197: ok 9539 197: ok 9540 197: ok 9541 197: ok 9542 197: ok 9543 197: ok 9544 197: ok 9545 197: ok 9546 197: ok 9547 197: ok 9548 197: ok 9549 197: ok 9550 197: ok 9551 197: ok 9552 197: ok 9553 197: ok 9554 197: ok 9555 197: ok 9556 197: ok 9557 197: ok 9558 197: ok 9559 197: ok 9560 197: ok 9561 197: ok 9562 197: ok 9563 197: ok 9564 197: ok 9565 197: ok 9566 197: ok 9567 197: ok 9568 197: ok 9569 197: ok 9570 197: ok 9571 197: ok 9572 197: ok 9573 197: ok 9574 197: ok 9575 197: ok 9576 197: ok 9577 197: ok 9578 197: ok 9579 197: ok 9580 197: ok 9581 197: ok 9582 197: ok 9583 197: ok 9584 197: ok 9585 197: ok 9586 197: ok 9587 197: ok 9588 197: ok 9589 197: ok 9590 197: ok 9591 197: ok 9592 197: ok 9593 197: ok 9594 197: ok 9595 197: ok 9596 197: ok 9597 197: ok 9598 197: ok 9599 197: ok 9600 197: ok 9601 197: ok 9602 197: ok 9603 197: ok 9604 197: ok 9605 197: ok 9606 197: ok 9607 197: ok 9608 197: ok 9609 197: ok 9610 197: ok 9611 197: ok 9612 197: ok 9613 197: ok 9614 197: ok 9615 197: ok 9616 197: ok 9617 197: ok 9618 197: ok 9619 197: ok 9620 197: ok 9621 197: ok 9622 197: ok 9623 197: ok 9624 197: ok 9625 197: ok 9626 197: ok 9627 197: ok 9628 197: ok 9629 197: ok 9630 197: ok 9631 197: ok 9632 197: ok 9633 197: ok 9634 197: ok 9635 197: ok 9636 197: ok 9637 197: ok 9638 197: ok 9639 197: ok 9640 197: ok 9641 197: ok 9642 197: ok 9643 197: ok 9644 197: ok 9645 197: ok 9646 197: ok 9647 197: ok 9648 197: ok 9649 197: ok 9650 197: ok 9651 197: ok 9652 197: ok 9653 197: ok 9654 197: ok 9655 197: ok 9656 197: ok 9657 197: ok 9658 197: ok 9659 197: ok 9660 197: ok 9661 197: ok 9662 197: ok 9663 197: ok 9664 197: ok 9665 197: ok 9666 197: ok 9667 197: ok 9668 197: ok 9669 197: ok 9670 197: ok 9671 197: ok 9672 197: ok 9673 197: ok 9674 197: ok 9675 197: ok 9676 197: ok 9677 197: ok 9678 197: ok 9679 197: ok 9680 197: ok 9681 197: ok 9682 197: ok 9683 197: ok 9684 197: ok 9685 197: ok 9686 197: ok 9687 197: ok 9688 197: ok 9689 197: ok 9690 197: ok 9691 197: ok 9692 197: ok 9693 197: ok 9694 197: ok 9695 197: ok 9696 197: ok 9697 197: ok 9698 197: ok 9699 197: ok 9700 197: ok 9701 197: ok 9702 197: ok 9703 197: ok 9704 197: ok 9705 197: ok 9706 197: ok 9707 197: ok 9708 197: ok 9709 197: ok 9710 197: ok 9711 197: ok 9712 197: ok 9713 197: ok 9714 197: ok 9715 197: ok 9716 197: ok 9717 197: ok 9718 197: ok 9719 197: ok 9720 197: ok 9721 197: ok 9722 197: ok 9723 197: ok 9724 197: ok 9725 197: ok 9726 197: ok 9727 197: ok 9728 197: ok 9729 197: ok 9730 197: ok 9731 197: ok 9732 197: ok 9733 197: ok 9734 197: ok 9735 197: ok 9736 197: ok 9737 197: ok 9738 197: ok 9739 197: ok 9740 197: ok 9741 197: ok 9742 197: ok 9743 197: ok 9744 197: ok 9745 197: ok 9746 197: ok 9747 197: ok 9748 197: ok 9749 197: ok 9750 197: ok 9751 197: ok 9752 197: ok 9753 197: ok 9754 197: ok 9755 197: ok 9756 197: ok 9757 197: ok 9758 197: ok 9759 197: ok 9760 197: ok 9761 197: ok 9762 197: ok 9763 197: ok 9764 197: ok 9765 197: ok 9766 197: ok 9767 197: ok 9768 197: ok 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9846 197: ok 9847 197: ok 9848 197: ok 9849 197: ok 9850 197: ok 9851 197: ok 9852 197: ok 9853 197: ok 9854 197: ok 9855 197: ok 9856 197: ok 9857 197: ok 9858 197: ok 9859 197: ok 9860 197: ok 9861 197: ok 9862 197: ok 9863 197: ok 9864 197: ok 9865 197: ok 9866 197: ok 9867 197: ok 9868 197: ok 9869 197: ok 9870 197: ok 9871 197: ok 9872 197: ok 9873 197: ok 9874 197: ok 9875 197: ok 9876 197: ok 9877 197: ok 9878 197: ok 9879 197: ok 9880 197: ok 9881 197: ok 9882 197: ok 9883 197: ok 9884 197: ok 9885 197: ok 9886 197: ok 9887 197: ok 9888 197: ok 9889 197: ok 9890 197: ok 9891 197: ok 9892 197: ok 9893 197: ok 9894 197: ok 9895 197: ok 9896 197: ok 9897 197: ok 9898 197: ok 9899 197: ok 9900 197: ok 9901 197: ok 9902 197: ok 9903 197: ok 9904 197: ok 9905 197: ok 9906 197: ok 9907 197: ok 9908 197: ok 9909 197: ok 9910 197: ok 9911 197: ok 9912 197: ok 9913 197: ok 9914 197: ok 9915 197: ok 9916 197: ok 9917 197: ok 9918 197: ok 9919 197: ok 9920 197: ok 9921 197: ok 9922 197: ok 9923 197: ok 9924 197: ok 9925 197: ok 9926 197: ok 9927 197: ok 9928 197: ok 9929 197: ok 9930 197: ok 9931 197: ok 9932 197: ok 9933 197: ok 9934 197: ok 9935 197: ok 9936 197: ok 9937 197: ok 9938 197: ok 9939 197: ok 9940 197: ok 9941 197: ok 9942 197: ok 9943 197: ok 9944 197: ok 9945 197: ok 9946 197: ok 9947 197: ok 9948 197: ok 9949 197: ok 9950 197: ok 9951 197: ok 9952 197: ok 9953 197: ok 9954 197: ok 9955 197: ok 9956 197: ok 9957 197: ok 9958 197: ok 9959 197: ok 9960 197: ok 9961 197: ok 9962 197: ok 9963 197: ok 9964 197: ok 9965 197: ok 9966 197: ok 9967 197: ok 9968 197: ok 9969 197: ok 9970 197: ok 9971 197: ok 9972 197: ok 9973 197: ok 9974 197: ok 9975 197: ok 9976 197: ok 9977 197: ok 9978 197: ok 9979 197: ok 9980 197: ok 9981 197: ok 9982 197: ok 9983 197: ok 9984 197: ok 9985 197: ok 9986 197: ok 9987 197: ok 9988 197: ok 9989 197: ok 9990 197: ok 9991 197: ok 9992 197: ok 9993 197: ok 9994 197: ok 9995 197: ok 9996 197: ok 9997 197: ok 9998 197: ok 9999 197: ok 10000 197: ok 10001 197: ok 10002 197: ok 10003 197: ok 10004 197: ok 10005 197: ok 10006 197: ok 10007 197: ok 10008 197: ok 10009 197: ok 10010 197: ok 10011 197: ok 10012 197: ok 10013 197: ok 10014 197: ok 10015 197: ok 10016 197: ok 10017 197: ok 10018 197: ok 10019 197: ok 10020 197: ok 10021 197: ok 10022 197: ok 10023 197: ok 10024 197: ok 10025 197: ok 10026 197: ok 10027 197: ok 10028 197: ok 10029 197: ok 10030 197: ok 10031 197: ok 10032 197: ok 10033 197: ok 10034 197: ok 10035 197: ok 10036 197: ok 10037 197: ok 10038 197: ok 10039 197: ok 10040 197: ok 10041 197: ok 10042 197: ok 10043 197: ok 10044 197: ok 10045 197: ok 10046 197: ok 10047 197: ok 10048 197: ok 10049 197: ok 10050 197: ok 10051 197: ok 10052 197: ok 10053 197: ok 10054 197: ok 10055 197: ok 10056 197: ok 10057 197: ok 10058 197: ok 10059 197: ok 10060 197: ok 10061 197: ok 10062 197: ok 10063 197: ok 10064 197: ok 10065 197: ok 10066 197: ok 10067 197: ok 10068 197: ok 10069 197: ok 10070 197: ok 10071 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ok 10143 197: ok 10144 197: ok 10145 197: ok 10146 197: ok 10147 197: ok 10148 197: ok 10149 197: ok 10150 197: ok 10151 197: ok 10152 197: ok 10153 197: ok 10154 197: ok 10155 197: ok 10156 197: ok 10157 197: ok 10158 197: ok 10159 197: ok 10160 197: ok 10161 197: ok 10162 197: ok 10163 197: ok 10164 197: ok 10165 197: ok 10166 197: ok 10167 197: ok 10168 197: ok 10169 197: ok 10170 197: ok 10171 197: ok 10172 197: ok 10173 197: ok 10174 197: ok 10175 197: ok 10176 197: ok 10177 197: ok 10178 197: ok 10179 197: ok 10180 197: ok 10181 197: ok 10182 197: ok 10183 197: ok 10184 197: ok 10185 197: ok 10186 197: ok 10187 197: ok 10188 197: ok 10189 197: ok 10190 197: ok 10191 197: ok 10192 197: ok 10193 197: ok 10194 197: ok 10195 197: ok 10196 197: ok 10197 197: ok 10198 197: ok 10199 197: ok 10200 197: ok 10201 197: ok 10202 197: ok 10203 197: ok 10204 197: ok 10205 197: ok 10206 197: ok 10207 197: ok 10208 197: ok 10209 197: ok 10210 197: ok 10211 197: ok 10212 197: ok 10213 197: ok 10214 197: ok 10215 197: ok 10216 197: ok 10217 197: ok 10218 197: ok 10219 197: ok 10220 197: ok 10221 197: ok 10222 197: ok 10223 197: ok 10224 197: ok 10225 197: ok 10226 197: ok 10227 197: ok 10228 197: ok 10229 197: ok 10230 197: ok 10231 197: ok 10232 197: ok 10233 197: ok 10234 197: ok 10235 197: ok 10236 197: ok 10237 197: ok 10238 197: ok 10239 197: ok 10240 197: ok 10241 197: ok 10242 197: ok 10243 197: ok 10244 197: ok 10245 197: ok 10246 197: ok 10247 197: ok 10248 197: ok 10249 197: ok 10250 197: ok 10251 197: ok 10252 197: ok 10253 197: ok 10254 197: ok 10255 197: ok 10256 197: ok 10257 197: ok 10258 197: ok 10259 197: ok 10260 197: ok 10261 197: ok 10262 197: ok 10263 197: ok 10264 197: ok 10265 197: ok 10266 197: ok 10267 197: ok 10268 197: ok 10269 197: ok 10270 197: ok 10271 197: ok 10272 197: ok 10273 197: ok 10274 197: ok 10275 197: ok 10276 197: ok 10277 197: ok 10278 197: ok 10279 197: ok 10280 197: ok 10281 197: ok 10282 197: ok 10283 197: ok 10284 197: ok 10285 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ok 10357 197: ok 10358 197: ok 10359 197: ok 10360 197: ok 10361 197: ok 10362 197: ok 10363 197: ok 10364 197: ok 10365 197: ok 10366 197: ok 10367 197: ok 10368 197: ok 10369 197: ok 10370 197: ok 10371 197: ok 10372 197: ok 10373 197: ok 10374 197: ok 10375 197: ok 10376 197: ok 10377 197: ok 10378 197: ok 10379 197: ok 10380 197: ok 10381 197: ok 10382 197: ok 10383 197: ok 10384 197: ok 10385 197: ok 10386 197: ok 10387 197: ok 10388 197: ok 10389 197: ok 10390 197: ok 10391 197: ok 10392 197: ok 10393 197: ok 10394 197: ok 10395 197: ok 10396 197: ok 10397 197: ok 10398 197: ok 10399 197: ok 10400 197: ok 10401 197: ok 10402 197: ok 10403 197: ok 10404 197: ok 10405 197: ok 10406 197: ok 10407 197: ok 10408 197: ok 10409 197: ok 10410 197: ok 10411 197: ok 10412 197: ok 10413 197: ok 10414 197: ok 10415 197: ok 10416 197: ok 10417 197: ok 10418 197: ok 10419 197: ok 10420 197: ok 10421 197: ok 10422 197: ok 10423 197: ok 10424 197: ok 10425 197: ok 10426 197: ok 10427 197: ok 10428 197: ok 10429 197: ok 10430 197: ok 10431 197: ok 10432 197: ok 10433 197: ok 10434 197: ok 10435 197: ok 10436 197: ok 10437 197: ok 10438 197: ok 10439 197: ok 10440 197: ok 10441 197: ok 10442 197: ok 10443 197: ok 10444 197: ok 10445 197: ok 10446 197: ok 10447 197: ok 10448 197: ok 10449 197: ok 10450 197: ok 10451 197: ok 10452 197: ok 10453 197: ok 10454 197: ok 10455 197: ok 10456 197: ok 10457 197: ok 10458 197: ok 10459 197: ok 10460 197: ok 10461 197: ok 10462 197: ok 10463 197: ok 10464 197: ok 10465 197: ok 10466 197: ok 10467 197: ok 10468 197: ok 10469 197: ok 10470 197: ok 10471 197: ok 10472 197: ok 10473 197: ok 10474 197: ok 10475 197: ok 10476 197: ok 10477 197: ok 10478 197: ok 10479 197: ok 10480 197: ok 10481 197: ok 10482 197: ok 10483 197: ok 10484 197: ok 10485 197: ok 10486 197: ok 10487 197: ok 10488 197: ok 10489 197: ok 10490 197: ok 10491 197: ok 10492 197: ok 10493 197: ok 10494 197: ok 10495 197: ok 10496 197: ok 10497 197: ok 10498 197: ok 10499 197: ok 10500 197: ok 10501 197: ok 10502 197: ok 10503 197: ok 10504 197: ok 10505 197: ok 10506 197: ok 10507 197: ok 10508 197: ok 10509 197: ok 10510 197: ok 10511 197: ok 10512 197: ok 10513 197: ok 10514 197: ok 10515 197: ok 10516 197: ok 10517 197: ok 10518 197: ok 10519 197: ok 10520 197: ok 10521 197: ok 10522 197: ok 10523 197: ok 10524 197: ok 10525 197: ok 10526 197: ok 10527 197: ok 10528 197: ok 10529 197: ok 10530 197: ok 10531 197: ok 10532 197: ok 10533 197: ok 10534 197: ok 10535 197: ok 10536 197: ok 10537 197: ok 10538 197: ok 10539 197: ok 10540 197: ok 10541 197: ok 10542 197: ok 10543 197: ok 10544 197: ok 10545 197: ok 10546 197: ok 10547 197: ok 10548 197: ok 10549 197: ok 10550 197: ok 10551 197: ok 10552 197: ok 10553 197: ok 10554 197: ok 10555 197: ok 10556 197: ok 10557 197: ok 10558 197: ok 10559 197: ok 10560 197: ok 10561 197: ok 10562 197: ok 10563 197: ok 10564 197: ok 10565 197: ok 10566 197: ok 10567 197: ok 10568 197: ok 10569 197: ok 10570 197: ok 10571 197: ok 10572 197: ok 10573 197: ok 10574 197: ok 10575 197: ok 10576 197: ok 10577 197: ok 10578 197: ok 10579 197: ok 10580 197: ok 10581 197: ok 10582 197: ok 10583 197: ok 10584 197: ok 10585 197: ok 10586 197: ok 10587 197: ok 10588 197: ok 10589 197: ok 10590 197: ok 10591 197: ok 10592 197: ok 10593 197: ok 10594 197: ok 10595 197: ok 10596 197: ok 10597 197: ok 10598 197: ok 10599 197: ok 10600 197: ok 10601 197: ok 10602 197: ok 10603 197: ok 10604 197: ok 10605 197: ok 10606 197: ok 10607 197: ok 10608 197: ok 10609 197: ok 10610 197: ok 10611 197: ok 10612 197: ok 10613 197: ok 10614 197: ok 10615 197: ok 10616 197: ok 10617 197: ok 10618 197: ok 10619 197: ok 10620 197: ok 10621 197: ok 10622 197: ok 10623 197: ok 10624 197: ok 10625 197: ok 10626 197: ok 10627 197: ok 10628 197: ok 10629 197: ok 10630 197: ok 10631 197: ok 10632 197: ok 10633 197: ok 10634 197: ok 10635 197: ok 10636 197: ok 10637 197: ok 10638 197: ok 10639 197: ok 10640 197: ok 10641 197: ok 10642 197: ok 10643 197: ok 10644 197: ok 10645 197: ok 10646 197: ok 10647 197: ok 10648 197: ok 10649 197: ok 10650 197: ok 10651 197: ok 10652 197: ok 10653 197: ok 10654 197: ok 10655 197: ok 10656 197: ok 10657 197: ok 10658 197: ok 10659 197: ok 10660 197: ok 10661 197: ok 10662 197: ok 10663 197: ok 10664 197: ok 10665 197: ok 10666 197: ok 10667 197: ok 10668 197: ok 10669 197: ok 10670 197: ok 10671 197: ok 10672 197: ok 10673 197: ok 10674 197: ok 10675 197: ok 10676 197: ok 10677 197: ok 10678 197: ok 10679 197: ok 10680 197: ok 10681 197: ok 10682 197: ok 10683 197: ok 10684 197: ok 10685 197: ok 10686 197: ok 10687 197: ok 10688 197: ok 10689 197: ok 10690 197: ok 10691 197: ok 10692 197: ok 10693 197: ok 10694 197: ok 10695 197: ok 10696 197: ok 10697 197: ok 10698 197: ok 10699 197: ok 10700 197: ok 10701 197: ok 10702 197: ok 10703 197: ok 10704 197: ok 10705 197: ok 10706 197: ok 10707 197: ok 10708 197: ok 10709 197: ok 10710 197: ok 10711 197: ok 10712 197: ok 10713 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ok 10785 197: ok 10786 197: ok 10787 197: ok 10788 197: ok 10789 197: ok 10790 197: ok 10791 197: ok 10792 197: ok 10793 197: ok 10794 197: ok 10795 197: ok 10796 197: ok 10797 197: ok 10798 197: ok 10799 197: ok 10800 197: ok 10801 197: ok 10802 197: ok 10803 197: ok 10804 197: ok 10805 197: ok 10806 197: ok 10807 197: ok 10808 197: ok 10809 197: ok 10810 197: ok 10811 197: ok 10812 197: ok 10813 197: ok 10814 197: ok 10815 197: ok 10816 197: ok 10817 197: ok 10818 197: ok 10819 197: ok 10820 197: ok 10821 197: ok 10822 197: ok 10823 197: ok 10824 197: ok 10825 197: ok 10826 197: ok 10827 197: ok 10828 197: ok 10829 197: ok 10830 197: ok 10831 197: ok 10832 197: ok 10833 197: ok 10834 197: ok 10835 197: ok 10836 197: ok 10837 197: ok 10838 197: ok 10839 197: ok 10840 197: ok 10841 197: ok 10842 197: ok 10843 197: ok 10844 197: ok 10845 197: ok 10846 197: ok 10847 197: ok 10848 197: ok 10849 197: ok 10850 197: ok 10851 197: ok 10852 197: ok 10853 197: ok 10854 197: ok 10855 197: ok 10856 197: ok 10857 197: ok 10858 197: ok 10859 197: ok 10860 197: ok 10861 197: ok 10862 197: ok 10863 197: ok 10864 197: ok 10865 197: ok 10866 197: ok 10867 197: ok 10868 197: ok 10869 197: ok 10870 197: ok 10871 197: ok 10872 197: ok 10873 197: ok 10874 197: ok 10875 197: ok 10876 197: ok 10877 197: ok 10878 197: ok 10879 197: ok 10880 197: ok 10881 197: ok 10882 197: ok 10883 197: ok 10884 197: ok 10885 197: ok 10886 197: ok 10887 197: ok 10888 197: ok 10889 197: ok 10890 197: ok 10891 197: ok 10892 197: ok 10893 197: ok 10894 197: ok 10895 197: ok 10896 197: ok 10897 197: ok 10898 197: ok 10899 197: ok 10900 197: ok 10901 197: ok 10902 197: ok 10903 197: ok 10904 197: ok 10905 197: ok 10906 197: ok 10907 197: ok 10908 197: ok 10909 197: ok 10910 197: ok 10911 197: ok 10912 197: ok 10913 197: ok 10914 197: ok 10915 197: ok 10916 197: ok 10917 197: ok 10918 197: ok 10919 197: ok 10920 197: ok 10921 197: ok 10922 197: ok 10923 197: ok 10924 197: ok 10925 197: ok 10926 197: ok 10927 197: ok 10928 197: ok 10929 197: ok 10930 197: ok 10931 197: ok 10932 197: ok 10933 197: ok 10934 197: ok 10935 197: ok 10936 197: ok 10937 197: ok 10938 197: ok 10939 197: ok 10940 197: ok 10941 197: ok 10942 197: ok 10943 197: ok 10944 197: ok 10945 197: ok 10946 197: ok 10947 197: ok 10948 197: ok 10949 197: ok 10950 197: ok 10951 197: ok 10952 197: ok 10953 197: ok 10954 197: ok 10955 197: ok 10956 197: ok 10957 197: ok 10958 197: ok 10959 197: ok 10960 197: ok 10961 197: ok 10962 197: ok 10963 197: ok 10964 197: ok 10965 197: ok 10966 197: ok 10967 197: ok 10968 197: ok 10969 197: ok 10970 197: ok 10971 197: ok 10972 197: ok 10973 197: ok 10974 197: ok 10975 197: ok 10976 197: ok 10977 197: ok 10978 197: ok 10979 197: ok 10980 197: ok 10981 197: ok 10982 197: ok 10983 197: ok 10984 197: ok 10985 197: ok 10986 197: ok 10987 197: ok 10988 197: ok 10989 197: ok 10990 197: ok 10991 197: ok 10992 197: ok 10993 197: ok 10994 197: ok 10995 197: ok 10996 197: ok 10997 197: ok 10998 197: ok 10999 197: ok 11000 197: ok 11001 197: ok 11002 197: ok 11003 197: ok 11004 197: ok 11005 197: ok 11006 197: ok 11007 197: ok 11008 197: ok 11009 197: ok 11010 197: ok 11011 197: ok 11012 197: ok 11013 197: ok 11014 197: ok 11015 197: ok 11016 197: ok 11017 197: ok 11018 197: ok 11019 197: ok 11020 197: ok 11021 197: ok 11022 197: ok 11023 197: ok 11024 197: ok 11025 197: ok 11026 197: ok 11027 197: ok 11028 197: ok 11029 197: ok 11030 197: ok 11031 197: ok 11032 197: ok 11033 197: ok 11034 197: ok 11035 197: ok 11036 197: ok 11037 197: ok 11038 197: ok 11039 197: ok 11040 197: ok 11041 197: ok 11042 197: ok 11043 197: ok 11044 197: ok 11045 197: ok 11046 197: ok 11047 197: ok 11048 197: ok 11049 197: ok 11050 197: ok 11051 197: ok 11052 197: ok 11053 197: ok 11054 197: ok 11055 197: ok 11056 197: ok 11057 197: ok 11058 197: ok 11059 197: ok 11060 197: ok 11061 197: ok 11062 197: ok 11063 197: ok 11064 197: ok 11065 197: ok 11066 197: ok 11067 197: ok 11068 197: ok 11069 197: ok 11070 197: ok 11071 197: ok 11072 197: ok 11073 197: ok 11074 197: ok 11075 197: ok 11076 197: ok 11077 197: ok 11078 197: ok 11079 197: ok 11080 197: ok 11081 197: ok 11082 197: ok 11083 197: ok 11084 197: ok 11085 197: ok 11086 197: ok 11087 197: ok 11088 197: ok 11089 197: ok 11090 197: ok 11091 197: ok 11092 197: ok 11093 197: ok 11094 197: ok 11095 197: ok 11096 197: ok 11097 197: ok 11098 197: ok 11099 197: ok 11100 197: ok 11101 197: ok 11102 197: ok 11103 197: ok 11104 197: ok 11105 197: ok 11106 197: ok 11107 197: ok 11108 197: ok 11109 197: ok 11110 197: ok 11111 197: ok 11112 197: ok 11113 197: ok 11114 197: ok 11115 197: ok 11116 197: ok 11117 197: ok 11118 197: ok 11119 197: ok 11120 197: ok 11121 197: ok 11122 197: ok 11123 197: ok 11124 197: ok 11125 197: ok 11126 197: ok 11127 197: ok 11128 197: ok 11129 197: ok 11130 197: ok 11131 197: ok 11132 197: ok 11133 197: ok 11134 197: ok 11135 197: ok 11136 197: ok 11137 197: ok 11138 197: ok 11139 197: ok 11140 197: ok 11141 197: ok 11142 197: ok 11143 197: ok 11144 197: ok 11145 197: ok 11146 197: ok 11147 197: ok 11148 197: ok 11149 197: ok 11150 197: ok 11151 197: ok 11152 197: ok 11153 197: ok 11154 197: ok 11155 197: ok 11156 197: ok 11157 197: ok 11158 197: ok 11159 197: ok 11160 197: ok 11161 197: ok 11162 197: ok 11163 197: ok 11164 197: ok 11165 197: ok 11166 197: ok 11167 197: ok 11168 197: ok 11169 197: ok 11170 197: ok 11171 197: ok 11172 197: ok 11173 197: ok 11174 197: ok 11175 197: ok 11176 197: ok 11177 197: ok 11178 197: ok 11179 197: ok 11180 197: ok 11181 197: ok 11182 197: ok 11183 197: ok 11184 197: ok 11185 197: ok 11186 197: ok 11187 197: ok 11188 197: ok 11189 197: ok 11190 197: ok 11191 197: ok 11192 197: ok 11193 197: ok 11194 197: ok 11195 197: ok 11196 197: ok 11197 197: ok 11198 197: ok 11199 197: ok 11200 197: ok 11201 197: ok 11202 197: ok 11203 197: ok 11204 197: ok 11205 197: ok 11206 197: ok 11207 197: ok 11208 197: ok 11209 197: ok 11210 197: ok 11211 197: ok 11212 197: ok 11213 197: ok 11214 197: ok 11215 197: ok 11216 197: ok 11217 197: ok 11218 197: ok 11219 197: ok 11220 197: ok 11221 197: ok 11222 197: ok 11223 197: ok 11224 197: ok 11225 197: ok 11226 197: ok 11227 197: ok 11228 197: ok 11229 197: ok 11230 197: ok 11231 197: ok 11232 197: ok 11233 197: ok 11234 197: ok 11235 197: ok 11236 197: ok 11237 197: ok 11238 197: ok 11239 197: ok 11240 197: ok 11241 197: ok 11242 197: ok 11243 197: ok 11244 197: ok 11245 197: ok 11246 197: ok 11247 197: ok 11248 197: ok 11249 197: ok 11250 197: ok 11251 197: ok 11252 197: ok 11253 197: ok 11254 197: ok 11255 197: ok 11256 197: ok 11257 197: ok 11258 197: ok 11259 197: ok 11260 197: ok 11261 197: ok 11262 197: ok 11263 197: ok 11264 197: ok 11265 197: ok 11266 197: ok 11267 197: ok 11268 197: ok 11269 197: ok 11270 197: ok 11271 197: ok 11272 197: ok 11273 197: ok 11274 197: ok 11275 197: ok 11276 197: ok 11277 197: ok 11278 197: ok 11279 197: ok 11280 197: ok 11281 197: ok 11282 197: ok 11283 197: ok 11284 197: ok 11285 197: ok 11286 197: ok 11287 197: ok 11288 197: ok 11289 197: ok 11290 197: ok 11291 197: ok 11292 197: ok 11293 197: ok 11294 197: ok 11295 197: ok 11296 197: ok 11297 197: ok 11298 197: ok 11299 197: ok 11300 197: ok 11301 197: ok 11302 197: ok 11303 197: ok 11304 197: ok 11305 197: ok 11306 197: ok 11307 197: ok 11308 197: ok 11309 197: ok 11310 197: ok 11311 197: ok 11312 197: ok 11313 197: ok 11314 197: ok 11315 197: ok 11316 197: ok 11317 197: ok 11318 197: ok 11319 197: ok 11320 197: ok 11321 197: ok 11322 197: ok 11323 197: ok 11324 197: ok 11325 197: ok 11326 197: ok 11327 197: ok 11328 197: ok 11329 197: ok 11330 197: ok 11331 197: ok 11332 197: ok 11333 197: ok 11334 197: ok 11335 197: ok 11336 197: ok 11337 197: ok 11338 197: ok 11339 197: ok 11340 197: ok 11341 197: ok 11342 197: ok 11343 197: ok 11344 197: ok 11345 197: ok 11346 197: ok 11347 197: ok 11348 197: ok 11349 197: ok 11350 197: ok 11351 197: ok 11352 197: ok 11353 197: ok 11354 197: ok 11355 197: ok 11356 197: ok 11357 197: ok 11358 197: ok 11359 197: ok 11360 197: ok 11361 197: ok 11362 197: ok 11363 197: ok 11364 197: ok 11365 197: ok 11366 197: ok 11367 197: ok 11368 197: ok 11369 197: ok 11370 197: ok 11371 197: ok 11372 197: ok 11373 197: ok 11374 197: ok 11375 197: ok 11376 197: ok 11377 197: ok 11378 197: ok 11379 197: ok 11380 197: ok 11381 197: ok 11382 197: ok 11383 197: ok 11384 197: ok 11385 197: ok 11386 197: ok 11387 197: ok 11388 197: ok 11389 197: ok 11390 197: ok 11391 197: ok 11392 197: ok 11393 197: ok 11394 197: ok 11395 197: ok 11396 197: ok 11397 197: ok 11398 197: ok 11399 197: ok 11400 197: ok 11401 197: ok 11402 197: ok 11403 197: ok 11404 197: ok 11405 197: ok 11406 197: ok 11407 197: ok 11408 197: ok 11409 197: ok 11410 197: ok 11411 197: ok 11412 197: ok 11413 197: ok 11414 197: ok 11415 197: ok 11416 197: ok 11417 197: ok 11418 197: ok 11419 197: ok 11420 197: ok 11421 197: ok 11422 197: ok 11423 197: ok 11424 197: ok 11425 197: ok 11426 197: ok 11427 197: ok 11428 197: ok 11429 197: ok 11430 197: ok 11431 197: ok 11432 197: ok 11433 197: ok 11434 197: ok 11435 197: ok 11436 197: ok 11437 197: ok 11438 197: ok 11439 197: ok 11440 197: ok 11441 197: ok 11442 197: ok 11443 197: ok 11444 197: ok 11445 197: ok 11446 197: ok 11447 197: ok 11448 197: ok 11449 197: ok 11450 197: ok 11451 197: ok 11452 197: ok 11453 197: ok 11454 197: ok 11455 197: ok 11456 197: ok 11457 197: ok 11458 197: ok 11459 197: ok 11460 197: ok 11461 197: ok 11462 197: ok 11463 197: ok 11464 197: ok 11465 197: ok 11466 197: ok 11467 197: ok 11468 197: ok 11469 197: ok 11470 197: ok 11471 197: ok 11472 197: ok 11473 197: ok 11474 197: ok 11475 197: ok 11476 197: ok 11477 197: ok 11478 197: ok 11479 197: ok 11480 197: ok 11481 197: ok 11482 197: ok 11483 197: ok 11484 197: ok 11485 197: ok 11486 197: ok 11487 197: ok 11488 197: ok 11489 197: ok 11490 197: ok 11491 197: ok 11492 197: ok 11493 197: ok 11494 197: ok 11495 197: ok 11496 197: ok 11497 197: ok 11498 197: ok 11499 197: ok 11500 197: ok 11501 197: ok 11502 197: ok 11503 197: ok 11504 197: ok 11505 197: ok 11506 197: ok 11507 197: ok 11508 197: ok 11509 197: ok 11510 197: ok 11511 197: ok 11512 197: ok 11513 197: ok 11514 197: ok 11515 197: ok 11516 197: ok 11517 197: ok 11518 197: ok 11519 197: ok 11520 197: ok 11521 197: ok 11522 197: ok 11523 197: ok 11524 197: ok 11525 197: ok 11526 197: ok 11527 197: ok 11528 197: ok 11529 197: ok 11530 197: ok 11531 197: ok 11532 197: ok 11533 197: ok 11534 197: ok 11535 197: ok 11536 197: ok 11537 197: ok 11538 197: ok 11539 197: ok 11540 197: ok 11541 197: ok 11542 197: ok 11543 197: ok 11544 197: ok 11545 197: ok 11546 197: ok 11547 197: ok 11548 197: ok 11549 197: ok 11550 197: ok 11551 197: ok 11552 197: ok 11553 197: ok 11554 197: ok 11555 197: ok 11556 197: ok 11557 197: ok 11558 197: ok 11559 197: ok 11560 197: ok 11561 197: ok 11562 197: ok 11563 197: ok 11564 197: ok 11565 197: ok 11566 197: ok 11567 197: ok 11568 197: ok 11569 197: ok 11570 197: ok 11571 197: ok 11572 197: ok 11573 197: ok 11574 197: ok 11575 197: ok 11576 197: ok 11577 197: ok 11578 197: ok 11579 197: ok 11580 197: ok 11581 197: ok 11582 197: ok 11583 197: ok 11584 197: ok 11585 197: ok 11586 197: ok 11587 197: ok 11588 197: ok 11589 197: ok 11590 197: ok 11591 197: ok 11592 197: ok 11593 197: ok 11594 197: ok 11595 197: ok 11596 197: ok 11597 197: ok 11598 197: ok 11599 197: ok 11600 197: ok 11601 197: ok 11602 197: ok 11603 197: ok 11604 197: ok 11605 197: ok 11606 197: ok 11607 197: ok 11608 197: ok 11609 197: ok 11610 197: ok 11611 197: ok 11612 197: ok 11613 197: ok 11614 197: ok 11615 197: ok 11616 197: ok 11617 197: ok 11618 197: ok 11619 197: ok 11620 197: ok 11621 197: ok 11622 197: ok 11623 197: ok 11624 197: ok 11625 197: ok 11626 197: ok 11627 197: ok 11628 197: ok 11629 197: ok 11630 197: ok 11631 197: ok 11632 197: ok 11633 197: ok 11634 197: ok 11635 197: ok 11636 197: ok 11637 197: ok 11638 197: ok 11639 197: ok 11640 197: ok 11641 197: ok 11642 197: ok 11643 197: ok 11644 197: ok 11645 197: ok 11646 197: ok 11647 197: ok 11648 197: ok 11649 197: ok 11650 197: ok 11651 197: ok 11652 197: ok 11653 197: ok 11654 197: ok 11655 197: ok 11656 197: ok 11657 197: ok 11658 197: ok 11659 197: ok 11660 197: ok 11661 197: ok 11662 197: ok 11663 197: ok 11664 197: ok 11665 197: ok 11666 197: ok 11667 197: ok 11668 197: ok 11669 197: ok 11670 197: ok 11671 197: ok 11672 197: ok 11673 197: ok 11674 197: ok 11675 197: ok 11676 197: ok 11677 197: ok 11678 197: ok 11679 197: ok 11680 197: ok 11681 197: ok 11682 197: ok 11683 197: ok 11684 197: ok 11685 197: ok 11686 197: ok 11687 197: ok 11688 197: ok 11689 197: ok 11690 197: ok 11691 197: ok 11692 197: ok 11693 197: ok 11694 197: ok 11695 197: ok 11696 197: ok 11697 197: ok 11698 197: ok 11699 197: ok 11700 197: ok 11701 197: ok 11702 197: ok 11703 197: ok 11704 197: ok 11705 197: ok 11706 197: ok 11707 197: ok 11708 197: ok 11709 197: ok 11710 197: ok 11711 197: ok 11712 197: ok 11713 197: ok 11714 197: ok 11715 197: ok 11716 197: ok 11717 197: ok 11718 197: ok 11719 197: ok 11720 197: ok 11721 197: ok 11722 197: ok 11723 197: ok 11724 197: ok 11725 197: ok 11726 197: ok 11727 197: ok 11728 197: ok 11729 197: ok 11730 197: ok 11731 197: ok 11732 197: ok 11733 197: ok 11734 197: ok 11735 197: ok 11736 197: ok 11737 197: ok 11738 197: ok 11739 197: ok 11740 197: ok 11741 197: ok 11742 197: ok 11743 197: ok 11744 197: ok 11745 197: ok 11746 197: ok 11747 197: ok 11748 197: ok 11749 197: ok 11750 197: ok 11751 197: ok 11752 197: ok 11753 197: ok 11754 197: ok 11755 197: ok 11756 197: ok 11757 197: ok 11758 197: ok 11759 197: ok 11760 197: ok 11761 197: ok 11762 197: ok 11763 197: ok 11764 197: ok 11765 197: ok 11766 197: ok 11767 197: ok 11768 197: ok 11769 197: ok 11770 197: ok 11771 197: ok 11772 197: ok 11773 197: ok 11774 197: ok 11775 197: ok 11776 197: ok 11777 197: ok 11778 197: ok 11779 197: ok 11780 197: ok 11781 197: ok 11782 197: ok 11783 197: ok 11784 197: ok 11785 197: ok 11786 197: ok 11787 197: ok 11788 197: ok 11789 197: ok 11790 197: ok 11791 197: ok 11792 197: ok 11793 197: ok 11794 197: ok 11795 197: ok 11796 197: ok 11797 197: ok 11798 197: ok 11799 197: ok 11800 197: ok 11801 197: ok 11802 197: ok 11803 197: ok 11804 197: ok 11805 197: ok 11806 197: ok 11807 197: ok 11808 197: ok 11809 197: ok 11810 197: ok 11811 197: ok 11812 197: ok 11813 197: ok 11814 197: ok 11815 197: ok 11816 197: ok 11817 197: ok 11818 197: ok 11819 197: ok 11820 197: ok 11821 197: ok 11822 197: ok 11823 197: ok 11824 197: ok 11825 197: ok 11826 197: ok 11827 197: ok 11828 197: ok 11829 197: ok 11830 197: ok 11831 197: ok 11832 197: ok 11833 197: ok 11834 197: ok 11835 197: ok 11836 197: ok 11837 197: ok 11838 197: ok 11839 197: ok 11840 197: ok 11841 197: ok 11842 197: ok 11843 197: ok 11844 197: ok 11845 197: ok 11846 197: ok 11847 197: ok 11848 197: ok 11849 197: ok 11850 197: ok 11851 197: ok 11852 197: ok 11853 197: ok 11854 197: ok 11855 197: ok 11856 197: ok 11857 197: ok 11858 197: ok 11859 197: ok 11860 197: ok 11861 197: ok 11862 197: ok 11863 197: ok 11864 197: ok 11865 197: ok 11866 197: ok 11867 197: ok 11868 197: ok 11869 197: ok 11870 197: ok 11871 197: ok 11872 197: ok 11873 197: ok 11874 197: ok 11875 197: ok 11876 197: ok 11877 197: ok 11878 197: ok 11879 197: ok 11880 197: ok 11881 197: ok 11882 197: ok 11883 197: ok 11884 197: ok 11885 197: ok 11886 197: ok 11887 197: ok 11888 197: ok 11889 197: ok 11890 197: ok 11891 197: ok 11892 197: ok 11893 197: ok 11894 197: ok 11895 197: ok 11896 197: ok 11897 197: ok 11898 197: ok 11899 197: ok 11900 197: ok 11901 197: ok 11902 197: ok 11903 197: ok 11904 197: ok 11905 197: ok 11906 197: ok 11907 197: ok 11908 197: ok 11909 197: ok 11910 197: ok 11911 197: ok 11912 197: ok 11913 197: ok 11914 197: ok 11915 197: ok 11916 197: ok 11917 197: ok 11918 197: ok 11919 197: ok 11920 197: ok 11921 197: ok 11922 197: ok 11923 197: ok 11924 197: ok 11925 197: ok 11926 197: ok 11927 197: ok 11928 197: ok 11929 197: ok 11930 197: ok 11931 197: ok 11932 197: ok 11933 197: ok 11934 197: ok 11935 197: ok 11936 197: ok 11937 197: ok 11938 197: ok 11939 197: ok 11940 197: ok 11941 197: ok 11942 197: ok 11943 197: ok 11944 197: ok 11945 197: ok 11946 197: ok 11947 197: ok 11948 197: ok 11949 197: ok 11950 197: ok 11951 197: ok 11952 197: ok 11953 197: ok 11954 197: ok 11955 197: ok 11956 197: ok 11957 197: ok 11958 197: ok 11959 197: ok 11960 197: ok 11961 197: ok 11962 197: ok 11963 197: ok 11964 197: ok 11965 197: ok 11966 197: ok 11967 197: ok 11968 197: ok 11969 197: ok 11970 197: ok 11971 197: ok 11972 197: ok 11973 197: ok 11974 197: ok 11975 197: ok 11976 197: ok 11977 197: ok 11978 197: ok 11979 197: ok 11980 197: ok 11981 197: ok 11982 197: ok 11983 197: ok 11984 197: ok 11985 197: ok 11986 197: ok 11987 197: ok 11988 197: ok 11989 197: ok 11990 197: ok 11991 197: ok 11992 197: ok 11993 197: ok 11994 197: ok 11995 197: ok 11996 197: ok 11997 197: ok 11998 197: ok 11999 197: ok 12000 197: ok 12001 197: ok 12002 197: ok 12003 197: ok 12004 197: ok 12005 197: ok 12006 197: ok 12007 197: ok 12008 197: ok 12009 197: ok 12010 197: ok 12011 197: ok 12012 197: ok 12013 197: ok 12014 197: ok 12015 197: ok 12016 197: ok 12017 197: ok 12018 197: ok 12019 197: ok 12020 197: ok 12021 197: ok 12022 197: ok 12023 197: ok 12024 197: ok 12025 197: ok 12026 197: ok 12027 197: ok 12028 197: ok 12029 197: ok 12030 197: ok 12031 197: ok 12032 197: ok 12033 197: ok 12034 197: ok 12035 197: ok 12036 197: ok 12037 197: ok 12038 197: ok 12039 197: ok 12040 197: ok 12041 197: ok 12042 197: ok 12043 197: ok 12044 197: ok 12045 197: ok 12046 197: ok 12047 197: ok 12048 197: ok 12049 197: ok 12050 197: ok 12051 197: ok 12052 197: ok 12053 197: ok 12054 197: ok 12055 197: ok 12056 197: ok 12057 197: ok 12058 197: ok 12059 197: ok 12060 197: ok 12061 197: ok 12062 197: ok 12063 197: ok 12064 197: ok 12065 197: ok 12066 197: ok 12067 197: ok 12068 197: ok 12069 197: ok 12070 197: ok 12071 197: ok 12072 197: ok 12073 197: ok 12074 197: ok 12075 197: ok 12076 197: ok 12077 197: ok 12078 197: ok 12079 197: ok 12080 197: ok 12081 197: ok 12082 197: ok 12083 197: ok 12084 197: ok 12085 197: ok 12086 197: ok 12087 197: ok 12088 197: ok 12089 197: ok 12090 197: ok 12091 197: ok 12092 197: ok 12093 197: ok 12094 197: ok 12095 197: ok 12096 197: ok 12097 197: ok 12098 197: ok 12099 197: ok 12100 197: ok 12101 197: ok 12102 197: ok 12103 197: ok 12104 197: ok 12105 197: ok 12106 197: ok 12107 197: ok 12108 197: ok 12109 197: ok 12110 197: ok 12111 197: ok 12112 197: ok 12113 197: ok 12114 197: ok 12115 197: ok 12116 197: ok 12117 197: ok 12118 197: ok 12119 197: ok 12120 197: ok 12121 197: ok 12122 197: ok 12123 197: ok 12124 197: ok 12125 197: ok 12126 197: ok 12127 197: ok 12128 197: ok 12129 197: ok 12130 197: ok 12131 197: ok 12132 197: ok 12133 197: ok 12134 197: ok 12135 197: ok 12136 197: ok 12137 197: ok 12138 197: ok 12139 197: ok 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ok 12283 197: ok 12284 197: ok 12285 197: ok 12286 197: ok 12287 197: ok 12288 197: ok 12289 197: ok 12290 197: ok 12291 197: ok 12292 197: ok 12293 197: ok 12294 197: ok 12295 197: ok 12296 197: ok 12297 197: ok 12298 197: ok 12299 197: ok 12300 197: ok 12301 197: ok 12302 197: ok 12303 197: ok 12304 197: ok 12305 197: ok 12306 197: ok 12307 197: ok 12308 197: ok 12309 197: ok 12310 197: ok 12311 197: ok 12312 197: ok 12313 197: ok 12314 197: ok 12315 197: ok 12316 197: ok 12317 197: ok 12318 197: ok 12319 197: ok 12320 197: ok 12321 197: ok 12322 197: ok 12323 197: ok 12324 197: ok 12325 197: ok 12326 197: ok 12327 197: ok 12328 197: ok 12329 197: ok 12330 197: ok 12331 197: ok 12332 197: ok 12333 197: ok 12334 197: ok 12335 197: ok 12336 197: ok 12337 197: ok 12338 197: ok 12339 197: ok 12340 197: ok 12341 197: ok 12342 197: ok 12343 197: ok 12344 197: ok 12345 197: ok 12346 197: ok 12347 197: ok 12348 197: ok 12349 197: ok 12350 197: ok 12351 197: ok 12352 197: ok 12353 197: ok 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ok 12497 197: ok 12498 197: ok 12499 197: ok 12500 197: ok 12501 197: ok 12502 197: ok 12503 197: ok 12504 197: ok 12505 197: ok 12506 197: ok 12507 197: ok 12508 197: ok 12509 197: ok 12510 197: ok 12511 197: ok 12512 197: ok 12513 197: ok 12514 197: ok 12515 197: ok 12516 197: ok 12517 197: ok 12518 197: ok 12519 197: ok 12520 197: ok 12521 197: ok 12522 197: ok 12523 197: ok 12524 197: ok 12525 197: ok 12526 197: ok 12527 197: ok 12528 197: ok 12529 197: ok 12530 197: ok 12531 197: ok 12532 197: ok 12533 197: ok 12534 197: ok 12535 197: ok 12536 197: ok 12537 197: ok 12538 197: ok 12539 197: ok 12540 197: ok 12541 197: ok 12542 197: ok 12543 197: ok 12544 197: ok 12545 197: ok 12546 197: ok 12547 197: ok 12548 197: ok 12549 197: ok 12550 197: ok 12551 197: ok 12552 197: ok 12553 197: ok 12554 197: ok 12555 197: ok 12556 197: ok 12557 197: ok 12558 197: ok 12559 197: ok 12560 197: ok 12561 197: ok 12562 197: ok 12563 197: ok 12564 197: ok 12565 197: ok 12566 197: ok 12567 197: ok 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ok 12711 197: ok 12712 197: ok 12713 197: ok 12714 197: ok 12715 197: ok 12716 197: ok 12717 197: ok 12718 197: ok 12719 197: ok 12720 197: ok 12721 197: ok 12722 197: ok 12723 197: ok 12724 197: ok 12725 197: ok 12726 197: ok 12727 197: ok 12728 197: ok 12729 197: ok 12730 197: ok 12731 197: ok 12732 197: ok 12733 197: ok 12734 197: ok 12735 197: ok 12736 197: ok 12737 197: ok 12738 197: ok 12739 197: ok 12740 197: ok 12741 197: ok 12742 197: ok 12743 197: ok 12744 197: ok 12745 197: ok 12746 197: ok 12747 197: ok 12748 197: ok 12749 197: ok 12750 197: ok 12751 197: ok 12752 197: ok 12753 197: ok 12754 197: ok 12755 197: ok 12756 197: ok 12757 197: ok 12758 197: ok 12759 197: ok 12760 197: ok 12761 197: ok 12762 197: ok 12763 197: ok 12764 197: ok 12765 197: ok 12766 197: ok 12767 197: ok 12768 197: ok 12769 197: ok 12770 197: ok 12771 197: ok 12772 197: ok 12773 197: ok 12774 197: ok 12775 197: ok 12776 197: ok 12777 197: ok 12778 197: ok 12779 197: ok 12780 197: ok 12781 197: ok 12782 197: ok 12783 197: ok 12784 197: ok 12785 197: ok 12786 197: ok 12787 197: ok 12788 197: ok 12789 197: ok 12790 197: ok 12791 197: ok 12792 197: ok 12793 197: ok 12794 197: ok 12795 197: ok 12796 197: ok 12797 197: ok 12798 197: ok 12799 197: ok 12800 197: ok 12801 197: ok 12802 197: ok 12803 197: ok 12804 197: ok 12805 197: ok 12806 197: ok 12807 197: ok 12808 197: ok 12809 197: ok 12810 197: ok 12811 197: ok 12812 197: ok 12813 197: ok 12814 197: ok 12815 197: ok 12816 197: ok 12817 197: ok 12818 197: ok 12819 197: ok 12820 197: ok 12821 197: ok 12822 197: ok 12823 197: ok 12824 197: ok 12825 197: ok 12826 197: ok 12827 197: ok 12828 197: ok 12829 197: ok 12830 197: ok 12831 197: ok 12832 197: ok 12833 197: ok 12834 197: ok 12835 197: ok 12836 197: ok 12837 197: ok 12838 197: ok 12839 197: ok 12840 197: ok 12841 197: ok 12842 197: ok 12843 197: ok 12844 197: ok 12845 197: ok 12846 197: ok 12847 197: ok 12848 197: ok 12849 197: ok 12850 197: ok 12851 197: ok 12852 197: ok 12853 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ok 12925 197: ok 12926 197: ok 12927 197: ok 12928 197: ok 12929 197: ok 12930 197: ok 12931 197: ok 12932 197: ok 12933 197: ok 12934 197: ok 12935 197: ok 12936 197: ok 12937 197: ok 12938 197: ok 12939 197: ok 12940 197: ok 12941 197: ok 12942 197: ok 12943 197: ok 12944 197: ok 12945 197: ok 12946 197: ok 12947 197: ok 12948 197: ok 12949 197: ok 12950 197: ok 12951 197: ok 12952 197: ok 12953 197: ok 12954 197: ok 12955 197: ok 12956 197: ok 12957 197: ok 12958 197: ok 12959 197: ok 12960 197: ok 12961 197: ok 12962 197: ok 12963 197: ok 12964 197: ok 12965 197: ok 12966 197: ok 12967 197: ok 12968 197: ok 12969 197: ok 12970 197: ok 12971 197: ok 12972 197: ok 12973 197: ok 12974 197: ok 12975 197: ok 12976 197: ok 12977 197: ok 12978 197: ok 12979 197: ok 12980 197: ok 12981 197: ok 12982 197: ok 12983 197: ok 12984 197: ok 12985 197: ok 12986 197: ok 12987 197: ok 12988 197: ok 12989 197: ok 12990 197: ok 12991 197: ok 12992 197: ok 12993 197: ok 12994 197: ok 12995 197: ok 12996 197: ok 12997 197: ok 12998 197: ok 12999 197: ok 13000 197: ok 13001 197: ok 13002 197: ok 13003 197: ok 13004 197: ok 13005 197: ok 13006 197: ok 13007 197: ok 13008 197: ok 13009 197: ok 13010 197: ok 13011 197: ok 13012 197: ok 13013 197: ok 13014 197: ok 13015 197: ok 13016 197: ok 13017 197: ok 13018 197: ok 13019 197: ok 13020 197: ok 13021 197: ok 13022 197: ok 13023 197: ok 13024 197: ok 13025 197: ok 13026 197: ok 13027 197: ok 13028 197: ok 13029 197: ok 13030 197: ok 13031 197: ok 13032 197: ok 13033 197: ok 13034 197: ok 13035 197: ok 13036 197: ok 13037 197: ok 13038 197: ok 13039 197: ok 13040 197: ok 13041 197: ok 13042 197: ok 13043 197: ok 13044 197: ok 13045 197: ok 13046 197: ok 13047 197: ok 13048 197: ok 13049 197: ok 13050 197: ok 13051 197: ok 13052 197: ok 13053 197: ok 13054 197: ok 13055 197: ok 13056 197: ok 13057 197: ok 13058 197: ok 13059 197: ok 13060 197: ok 13061 197: ok 13062 197: ok 13063 197: ok 13064 197: ok 13065 197: ok 13066 197: ok 13067 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ok 13139 197: ok 13140 197: ok 13141 197: ok 13142 197: ok 13143 197: ok 13144 197: ok 13145 197: ok 13146 197: ok 13147 197: ok 13148 197: ok 13149 197: ok 13150 197: ok 13151 197: ok 13152 197: ok 13153 197: ok 13154 197: ok 13155 197: ok 13156 197: ok 13157 197: ok 13158 197: ok 13159 197: ok 13160 197: ok 13161 197: ok 13162 197: ok 13163 197: ok 13164 197: ok 13165 197: ok 13166 197: ok 13167 197: ok 13168 197: ok 13169 197: ok 13170 197: ok 13171 197: ok 13172 197: ok 13173 197: ok 13174 197: ok 13175 197: ok 13176 197: ok 13177 197: ok 13178 197: ok 13179 197: ok 13180 197: ok 13181 197: ok 13182 197: ok 13183 197: ok 13184 197: ok 13185 197: ok 13186 197: ok 13187 197: ok 13188 197: ok 13189 197: ok 13190 197: ok 13191 197: ok 13192 197: ok 13193 197: ok 13194 197: ok 13195 197: ok 13196 197: ok 13197 197: ok 13198 197: ok 13199 197: ok 13200 197: ok 13201 197: ok 13202 197: ok 13203 197: ok 13204 197: ok 13205 197: ok 13206 197: ok 13207 197: ok 13208 197: ok 13209 197: ok 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ok 14209 197: ok 14210 197: ok 14211 197: ok 14212 197: ok 14213 197: ok 14214 197: ok 14215 197: ok 14216 197: ok 14217 197: ok 14218 197: ok 14219 197: ok 14220 197: ok 14221 197: ok 14222 197: ok 14223 197: ok 14224 197: ok 14225 197: ok 14226 197: ok 14227 197: ok 14228 197: ok 14229 197: ok 14230 197: ok 14231 197: ok 14232 197: ok 14233 197: ok 14234 197: ok 14235 197: ok 14236 197: ok 14237 197: ok 14238 197: ok 14239 197: ok 14240 197: ok 14241 197: ok 14242 197: ok 14243 197: ok 14244 197: ok 14245 197: ok 14246 197: ok 14247 197: ok 14248 197: ok 14249 197: ok 14250 197: ok 14251 197: ok 14252 197: ok 14253 197: ok 14254 197: ok 14255 197: ok 14256 197: ok 14257 197: ok 14258 197: ok 14259 197: ok 14260 197: ok 14261 197: ok 14262 197: ok 14263 197: ok 14264 197: ok 14265 197: ok 14266 197: ok 14267 197: ok 14268 197: ok 14269 197: ok 14270 197: ok 14271 197: ok 14272 197: ok 14273 197: ok 14274 197: ok 14275 197: ok 14276 197: ok 14277 197: ok 14278 197: ok 14279 197: ok 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ok 14423 197: ok 14424 197: ok 14425 197: ok 14426 197: ok 14427 197: ok 14428 197: ok 14429 197: ok 14430 197: ok 14431 197: ok 14432 197: ok 14433 197: ok 14434 197: ok 14435 197: ok 14436 197: ok 14437 197: ok 14438 197: ok 14439 197: ok 14440 197: ok 14441 197: ok 14442 197: ok 14443 197: ok 14444 197: ok 14445 197: ok 14446 197: ok 14447 197: ok 14448 197: ok 14449 197: ok 14450 197: ok 14451 197: ok 14452 197: ok 14453 197: ok 14454 197: ok 14455 197: ok 14456 197: ok 14457 197: ok 14458 197: ok 14459 197: ok 14460 197: ok 14461 197: ok 14462 197: ok 14463 197: ok 14464 197: ok 14465 197: ok 14466 197: ok 14467 197: ok 14468 197: ok 14469 197: ok 14470 197: ok 14471 197: ok 14472 197: ok 14473 197: ok 14474 197: ok 14475 197: ok 14476 197: ok 14477 197: ok 14478 197: ok 14479 197: ok 14480 197: ok 14481 197: ok 14482 197: ok 14483 197: ok 14484 197: ok 14485 197: ok 14486 197: ok 14487 197: ok 14488 197: ok 14489 197: ok 14490 197: ok 14491 197: ok 14492 197: ok 14493 197: ok 14494 197: ok 14495 197: ok 14496 197: ok 14497 197: ok 14498 197: ok 14499 197: ok 14500 197: ok 14501 197: ok 14502 197: ok 14503 197: ok 14504 197: ok 14505 197: ok 14506 197: ok 14507 197: ok 14508 197: ok 14509 197: ok 14510 197: ok 14511 197: ok 14512 197: ok 14513 197: ok 14514 197: ok 14515 197: ok 14516 197: ok 14517 197: ok 14518 197: ok 14519 197: ok 14520 197: ok 14521 197: ok 14522 197: ok 14523 197: ok 14524 197: ok 14525 197: ok 14526 197: ok 14527 197: ok 14528 197: ok 14529 197: ok 14530 197: ok 14531 197: ok 14532 197: ok 14533 197: ok 14534 197: ok 14535 197: ok 14536 197: ok 14537 197: ok 14538 197: ok 14539 197: ok 14540 197: ok 14541 197: ok 14542 197: ok 14543 197: ok 14544 197: ok 14545 197: ok 14546 197: ok 14547 197: ok 14548 197: ok 14549 197: ok 14550 197: ok 14551 197: ok 14552 197: ok 14553 197: ok 14554 197: ok 14555 197: ok 14556 197: ok 14557 197: ok 14558 197: ok 14559 197: ok 14560 197: ok 14561 197: ok 14562 197: ok 14563 197: ok 14564 197: ok 14565 197: ok 14566 197: ok 14567 197: ok 14568 197: ok 14569 197: ok 14570 197: ok 14571 197: ok 14572 197: ok 14573 197: ok 14574 197: ok 14575 197: ok 14576 197: ok 14577 197: ok 14578 197: ok 14579 197: ok 14580 197: ok 14581 197: ok 14582 197: ok 14583 197: ok 14584 197: ok 14585 197: ok 14586 197: ok 14587 197: ok 14588 197: ok 14589 197: ok 14590 197: ok 14591 197: ok 14592 197: ok 14593 197: ok 14594 197: ok 14595 197: ok 14596 197: ok 14597 197: ok 14598 197: ok 14599 197: ok 14600 197: ok 14601 197: ok 14602 197: ok 14603 197: ok 14604 197: ok 14605 197: ok 14606 197: ok 14607 197: ok 14608 197: ok 14609 197: ok 14610 197: ok 14611 197: ok 14612 197: ok 14613 197: ok 14614 197: ok 14615 197: ok 14616 197: ok 14617 197: ok 14618 197: ok 14619 197: ok 14620 197: ok 14621 197: ok 14622 197: ok 14623 197: ok 14624 197: ok 14625 197: ok 14626 197: ok 14627 197: ok 14628 197: ok 14629 197: ok 14630 197: ok 14631 197: ok 14632 197: ok 14633 197: ok 14634 197: ok 14635 197: ok 14636 197: ok 14637 197: ok 14638 197: ok 14639 197: ok 14640 197: ok 14641 197: ok 14642 197: ok 14643 197: ok 14644 197: ok 14645 197: ok 14646 197: ok 14647 197: ok 14648 197: ok 14649 197: ok 14650 197: ok 14651 197: ok 14652 197: ok 14653 197: ok 14654 197: ok 14655 197: ok 14656 197: ok 14657 197: ok 14658 197: ok 14659 197: ok 14660 197: ok 14661 197: ok 14662 197: ok 14663 197: ok 14664 197: ok 14665 197: ok 14666 197: ok 14667 197: ok 14668 197: ok 14669 197: ok 14670 197: ok 14671 197: ok 14672 197: ok 14673 197: ok 14674 197: ok 14675 197: ok 14676 197: ok 14677 197: ok 14678 197: ok 14679 197: ok 14680 197: ok 14681 197: ok 14682 197: ok 14683 197: ok 14684 197: ok 14685 197: ok 14686 197: ok 14687 197: ok 14688 197: ok 14689 197: ok 14690 197: ok 14691 197: ok 14692 197: ok 14693 197: ok 14694 197: ok 14695 197: ok 14696 197: ok 14697 197: ok 14698 197: ok 14699 197: ok 14700 197: ok 14701 197: ok 14702 197: ok 14703 197: ok 14704 197: ok 14705 197: ok 14706 197: ok 14707 197: ok 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197: ok 14780 197: ok 14781 197: ok 14782 197: ok 14783 197: ok 14784 197: ok 14785 197: ok 14786 197: ok 14787 197: ok 14788 197: ok 14789 197: ok 14790 197: ok 14791 197: ok 14792 197: ok 14793 197: ok 14794 197: ok 14795 197: ok 14796 197: ok 14797 197: ok 14798 197: ok 14799 197: ok 14800 197: ok 14801 197: ok 14802 197: ok 14803 197: ok 14804 197: ok 14805 197: ok 14806 197: ok 14807 197: ok 14808 197: ok 14809 197: ok 14810 197: ok 14811 197: ok 14812 197: ok 14813 197: ok 14814 197: ok 14815 197: ok 14816 197: ok 14817 197: ok 14818 197: ok 14819 197: ok 14820 197: ok 14821 197: ok 14822 197: ok 14823 197: ok 14824 197: ok 14825 197: ok 14826 197: ok 14827 197: ok 14828 197: ok 14829 197: ok 14830 197: ok 14831 197: ok 14832 197: ok 14833 197: ok 14834 197: ok 14835 197: ok 14836 197: ok 14837 197: ok 14838 197: ok 14839 197: ok 14840 197: ok 14841 197: ok 14842 197: ok 14843 197: ok 14844 197: ok 14845 197: ok 14846 197: ok 14847 197: ok 14848 197: ok 14849 197: ok 14850 197: ok 14851 197: ok 14852 197: ok 14853 197: ok 14854 197: ok 14855 197: ok 14856 197: ok 14857 197: ok 14858 197: ok 14859 197: ok 14860 197: ok 14861 197: ok 14862 197: ok 14863 197: ok 14864 197: ok 14865 197: ok 14866 197: ok 14867 197: ok 14868 197: ok 14869 197: ok 14870 197: ok 14871 197: ok 14872 197: ok 14873 197: ok 14874 197: ok 14875 197: ok 14876 197: ok 14877 197: ok 14878 197: ok 14879 197: ok 14880 197: ok 14881 197: ok 14882 197: ok 14883 197: ok 14884 197: ok 14885 197: ok 14886 197: ok 14887 197: ok 14888 197: ok 14889 197: ok 14890 197: ok 14891 197: ok 14892 197: ok 14893 197: ok 14894 197: ok 14895 197: ok 14896 197: ok 14897 197: ok 14898 197: ok 14899 197: ok 14900 197: ok 14901 197: ok 14902 197: ok 14903 197: ok 14904 197: ok 14905 197: ok 14906 197: ok 14907 197: ok 14908 197: ok 14909 197: ok 14910 197: ok 14911 197: ok 14912 197: ok 14913 197: ok 14914 197: ok 14915 197: ok 14916 197: ok 14917 197: ok 14918 197: ok 14919 197: ok 14920 197: ok 14921 197: ok 14922 197: ok 14923 197: ok 14924 197: ok 14925 197: ok 14926 197: ok 14927 197: ok 14928 197: ok 14929 197: ok 14930 197: ok 14931 197: ok 14932 197: ok 14933 197: ok 14934 197: ok 14935 197: ok 14936 197: ok 14937 197: ok 14938 197: ok 14939 197: ok 14940 197: ok 14941 197: ok 14942 197: ok 14943 197: ok 14944 197: ok 14945 197: ok 14946 197: ok 14947 197: ok 14948 197: ok 14949 197: ok 14950 197: ok 14951 197: ok 14952 197: ok 14953 197: ok 14954 197: ok 14955 197: ok 14956 197: ok 14957 197: ok 14958 197: ok 14959 197: ok 14960 197: ok 14961 197: ok 14962 197: ok 14963 197: ok 14964 197: ok 14965 197: ok 14966 197: ok 14967 197: ok 14968 197: ok 14969 197: ok 14970 197: ok 14971 197: ok 14972 197: ok 14973 197: ok 14974 197: ok 14975 197: ok 14976 197: ok 14977 197: ok 14978 197: ok 14979 197: ok 14980 197: ok 14981 197: ok 14982 197: ok 14983 197: ok 14984 197: ok 14985 197: ok 14986 197: ok 14987 197: ok 14988 197: ok 14989 197: ok 14990 197: ok 14991 197: ok 14992 197: ok 14993 197: ok 14994 197: ok 14995 197: ok 14996 197: ok 14997 197: ok 14998 197: ok 14999 197: ok 15000 197: ok 15001 197: ok 15002 197: ok 15003 197: ok 15004 197: ok 15005 197: ok 15006 197: ok 15007 197: ok 15008 197: ok 15009 197: ok 15010 197: ok 15011 197: ok 15012 197: ok 15013 197: ok 15014 197: ok 15015 197: ok 15016 197: ok 15017 197: ok 15018 197: ok 15019 197: ok 15020 197: ok 15021 197: ok 15022 197: ok 15023 197: ok 15024 197: ok 15025 197: ok 15026 197: ok 15027 197: ok 15028 197: ok 15029 197: ok 15030 197: ok 15031 197: ok 15032 197: ok 15033 197: ok 15034 197: ok 15035 197: ok 15036 197: ok 15037 197: ok 15038 197: ok 15039 197: ok 15040 197: ok 15041 197: ok 15042 197: ok 15043 197: ok 15044 197: ok 15045 197: ok 15046 197: ok 15047 197: ok 15048 197: ok 15049 197: ok 15050 197: ok 15051 197: ok 15052 197: ok 15053 197: ok 15054 197: ok 15055 197: ok 15056 197: ok 15057 197: ok 15058 197: ok 15059 197: ok 15060 197: ok 15061 197: ok 15062 197: ok 15063 197: ok 15064 197: ok 15065 197: ok 15066 197: ok 15067 197: ok 15068 197: ok 15069 197: ok 15070 197: ok 15071 197: ok 15072 197: ok 15073 197: ok 15074 197: ok 15075 197: ok 15076 197: ok 15077 197: ok 15078 197: ok 15079 197: ok 15080 197: ok 15081 197: ok 15082 197: ok 15083 197: ok 15084 197: ok 15085 197: ok 15086 197: ok 15087 197: ok 15088 197: ok 15089 197: ok 15090 197: ok 15091 197: ok 15092 197: ok 15093 197: ok 15094 197: ok 15095 197: ok 15096 197: ok 15097 197: ok 15098 197: ok 15099 197: ok 15100 197: ok 15101 197: ok 15102 197: ok 15103 197: ok 15104 197: ok 15105 197: ok 15106 197: ok 15107 197: ok 15108 197: ok 15109 197: ok 15110 197: ok 15111 197: ok 15112 197: ok 15113 197: ok 15114 197: ok 15115 197: ok 15116 197: ok 15117 197: ok 15118 197: ok 15119 197: ok 15120 197: ok 15121 197: ok 15122 197: ok 15123 197: ok 15124 197: ok 15125 197: ok 15126 197: ok 15127 197: ok 15128 197: ok 15129 197: ok 15130 197: ok 15131 197: ok 15132 197: ok 15133 197: ok 15134 197: ok 15135 197: ok 15136 197: ok 15137 197: ok 15138 197: ok 15139 197: ok 15140 197: ok 15141 197: ok 15142 197: ok 15143 197: ok 15144 197: ok 15145 197: ok 15146 197: ok 15147 197: ok 15148 197: ok 15149 197: ok 15150 197: ok 15151 197: ok 15152 197: ok 15153 197: ok 15154 197: ok 15155 197: ok 15156 197: ok 15157 197: ok 15158 197: ok 15159 197: ok 15160 197: ok 15161 197: ok 15162 197: ok 15163 197: ok 15164 197: ok 15165 197: ok 15166 197: ok 15167 197: ok 15168 197: ok 15169 197: ok 15170 197: ok 15171 197: ok 15172 197: ok 15173 197: ok 15174 197: ok 15175 197: ok 15176 197: ok 15177 197: ok 15178 197: ok 15179 197: ok 15180 197: ok 15181 197: ok 15182 197: ok 15183 197: ok 15184 197: ok 15185 197: ok 15186 197: ok 15187 197: ok 15188 197: ok 15189 197: ok 15190 197: ok 15191 197: ok 15192 197: ok 15193 197: ok 15194 197: ok 15195 197: ok 15196 197: ok 15197 197: ok 15198 197: ok 15199 197: ok 15200 197: ok 15201 197: ok 15202 197: ok 15203 197: ok 15204 197: ok 15205 197: ok 15206 197: ok 15207 197: ok 15208 197: ok 15209 197: ok 15210 197: ok 15211 197: ok 15212 197: ok 15213 197: ok 15214 197: ok 15215 197: ok 15216 197: ok 15217 197: ok 15218 197: ok 15219 197: ok 15220 197: ok 15221 197: ok 15222 197: ok 15223 197: ok 15224 197: ok 15225 197: ok 15226 197: ok 15227 197: ok 15228 197: ok 15229 197: ok 15230 197: ok 15231 197: ok 15232 197: ok 15233 197: ok 15234 197: ok 15235 197: ok 15236 197: ok 15237 197: ok 15238 197: ok 15239 197: ok 15240 197: ok 15241 197: ok 15242 197: ok 15243 197: ok 15244 197: ok 15245 197: ok 15246 197: ok 15247 197: ok 15248 197: ok 15249 197: ok 15250 197: ok 15251 197: ok 15252 197: ok 15253 197: ok 15254 197: ok 15255 197: ok 15256 197: ok 15257 197: ok 15258 197: ok 15259 197: ok 15260 197: ok 15261 197: ok 15262 197: ok 15263 197: ok 15264 197: ok 15265 197: ok 15266 197: ok 15267 197: ok 15268 197: ok 15269 197: ok 15270 197: ok 15271 197: ok 15272 197: ok 15273 197: ok 15274 197: ok 15275 197: ok 15276 197: ok 15277 197: ok 15278 197: ok 15279 197: ok 15280 197: ok 15281 197: ok 15282 197: ok 15283 197: ok 15284 197: ok 15285 197: ok 15286 197: ok 15287 197: ok 15288 197: ok 15289 197: ok 15290 197: ok 15291 197: ok 15292 197: ok 15293 197: ok 15294 197: ok 15295 197: ok 15296 197: ok 15297 197: ok 15298 197: ok 15299 197: ok 15300 197: ok 15301 197: ok 15302 197: ok 15303 197: ok 15304 197: ok 15305 197: ok 15306 197: ok 15307 197: ok 15308 197: ok 15309 197: ok 15310 197: ok 15311 197: ok 15312 197: ok 15313 197: ok 15314 197: ok 15315 197: ok 15316 197: ok 15317 197: ok 15318 197: ok 15319 197: ok 15320 197: ok 15321 197: ok 15322 197: ok 15323 197: ok 15324 197: ok 15325 197: ok 15326 197: ok 15327 197: ok 15328 197: ok 15329 197: ok 15330 197: ok 15331 197: ok 15332 197: ok 15333 197: ok 15334 197: ok 15335 197: ok 15336 197: ok 15337 197: ok 15338 197: ok 15339 197: ok 15340 197: ok 15341 197: ok 15342 197: ok 15343 197: ok 15344 197: ok 15345 197: ok 15346 197: ok 15347 197: ok 15348 197: ok 15349 197: ok 15350 197: ok 15351 197: ok 15352 197: ok 15353 197: ok 15354 197: ok 15355 197: ok 15356 197: ok 15357 197: ok 15358 197: ok 15359 197: ok 15360 197: ok 15361 197: ok 15362 197: ok 15363 197: ok 15364 197: ok 15365 197: ok 15366 197: ok 15367 197: ok 15368 197: ok 15369 197: ok 15370 197: ok 15371 197: ok 15372 197: ok 15373 197: ok 15374 197: ok 15375 197: ok 15376 197: ok 15377 197: ok 15378 197: ok 15379 197: ok 15380 197: ok 15381 197: ok 15382 197: ok 15383 197: ok 15384 197: ok 15385 197: ok 15386 197: ok 15387 197: ok 15388 197: ok 15389 197: ok 15390 197: ok 15391 197: ok 15392 197: ok 15393 197: ok 15394 197: ok 15395 197: ok 15396 197: ok 15397 197: ok 15398 197: ok 15399 197: ok 15400 197: ok 15401 197: ok 15402 197: ok 15403 197: ok 15404 197: ok 15405 197: ok 15406 197: ok 15407 197: ok 15408 197: ok 15409 197: ok 15410 197: ok 15411 197: ok 15412 197: ok 15413 197: ok 15414 197: ok 15415 197: ok 15416 197: ok 15417 197: ok 15418 197: ok 15419 197: ok 15420 197: ok 15421 197: ok 15422 197: ok 15423 197: ok 15424 197: ok 15425 197: ok 15426 197: ok 15427 197: ok 15428 197: ok 15429 197: ok 15430 197: ok 15431 197: ok 15432 197: ok 15433 197: ok 15434 197: ok 15435 197: ok 15436 197: ok 15437 197: ok 15438 197: ok 15439 197: ok 15440 197: ok 15441 197: ok 15442 197: ok 15443 197: ok 15444 197: ok 15445 197: ok 15446 197: ok 15447 197: ok 15448 197: ok 15449 197: ok 15450 197: ok 15451 197: ok 15452 197: ok 15453 197: ok 15454 197: ok 15455 197: ok 15456 197: ok 15457 197: ok 15458 197: ok 15459 197: ok 15460 197: ok 15461 197: ok 15462 197: ok 15463 197: ok 15464 197: ok 15465 197: ok 15466 197: ok 15467 197: ok 15468 197: ok 15469 197: ok 15470 197: ok 15471 197: ok 15472 197: ok 15473 197: ok 15474 197: ok 15475 197: ok 15476 197: ok 15477 197: ok 15478 197: ok 15479 197: ok 15480 197: ok 15481 197: ok 15482 197: ok 15483 197: ok 15484 197: ok 15485 197: ok 15486 197: ok 15487 197: ok 15488 197: ok 15489 197: ok 15490 197: ok 15491 197: ok 15492 197: ok 15493 197: ok 15494 197: ok 15495 197: ok 15496 197: ok 15497 197: ok 15498 197: ok 15499 197: ok 15500 197: ok 15501 197: ok 15502 197: ok 15503 197: ok 15504 197: ok 15505 197: ok 15506 197: ok 15507 197: ok 15508 197: ok 15509 197: ok 15510 197: ok 15511 197: ok 15512 197: ok 15513 197: ok 15514 197: ok 15515 197: ok 15516 197: ok 15517 197: ok 15518 197: ok 15519 197: ok 15520 197: ok 15521 197: ok 15522 197: ok 15523 197: ok 15524 197: ok 15525 197: ok 15526 197: ok 15527 197: ok 15528 197: ok 15529 197: ok 15530 197: ok 15531 197: ok 15532 197: ok 15533 197: ok 15534 197: ok 15535 197: ok 15536 197: ok 15537 197: ok 15538 197: ok 15539 197: ok 15540 197: ok 15541 197: ok 15542 197: ok 15543 197: ok 15544 197: ok 15545 197: ok 15546 197: ok 15547 197: ok 15548 197: ok 15549 197: ok 15550 197: ok 15551 197: ok 15552 197: ok 15553 197: ok 15554 197: ok 15555 197: ok 15556 197: ok 15557 197: ok 15558 197: ok 15559 197: ok 15560 197: ok 15561 197: ok 15562 197: ok 15563 197: ok 15564 197: ok 15565 197: ok 15566 197: ok 15567 197: ok 15568 197: ok 15569 197: ok 15570 197: ok 15571 197: ok 15572 197: ok 15573 197: ok 15574 197: ok 15575 197: ok 15576 197: ok 15577 197: ok 15578 197: ok 15579 197: ok 15580 197: ok 15581 197: ok 15582 197: ok 15583 197: ok 15584 197: ok 15585 197: ok 15586 197: ok 15587 197: ok 15588 197: ok 15589 197: ok 15590 197: ok 15591 197: ok 15592 197: ok 15593 197: ok 15594 197: ok 15595 197: ok 15596 197: ok 15597 197: ok 15598 197: ok 15599 197: ok 15600 197: ok 15601 197: ok 15602 197: ok 15603 197: ok 15604 197: ok 15605 197: ok 15606 197: ok 15607 197: ok 15608 197: ok 15609 197: ok 15610 197: ok 15611 197: ok 15612 197: ok 15613 197: ok 15614 197: ok 15615 197: ok 15616 197: ok 15617 197: ok 15618 197: ok 15619 197: ok 15620 197: ok 15621 197: ok 15622 197: ok 15623 197: ok 15624 197: ok 15625 197: ok 15626 197: ok 15627 197: ok 15628 197: ok 15629 197: ok 15630 197: ok 15631 197: ok 15632 197: ok 15633 197: ok 15634 197: ok 15635 197: ok 15636 197: ok 15637 197: ok 15638 197: ok 15639 197: ok 15640 197: ok 15641 197: ok 15642 197: ok 15643 197: ok 15644 197: ok 15645 197: ok 15646 197: ok 15647 197: ok 15648 197: ok 15649 197: ok 15650 197: ok 15651 197: ok 15652 197: ok 15653 197: ok 15654 197: ok 15655 197: ok 15656 197: ok 15657 197: ok 15658 197: ok 15659 197: ok 15660 197: ok 15661 197: ok 15662 197: ok 15663 197: ok 15664 197: ok 15665 197: ok 15666 197: ok 15667 197: ok 15668 197: ok 15669 197: ok 15670 197: ok 15671 197: ok 15672 197: ok 15673 197: ok 15674 197: ok 15675 197: ok 15676 197: ok 15677 197: ok 15678 197: ok 15679 197: ok 15680 197: ok 15681 197: ok 15682 197: ok 15683 197: ok 15684 197: ok 15685 197: ok 15686 197: ok 15687 197: ok 15688 197: ok 15689 197: ok 15690 197: ok 15691 197: ok 15692 197: ok 15693 197: ok 15694 197: ok 15695 197: ok 15696 197: ok 15697 197: ok 15698 197: ok 15699 197: ok 15700 197: ok 15701 197: ok 15702 197: ok 15703 197: ok 15704 197: ok 15705 197: ok 15706 197: ok 15707 197: ok 15708 197: ok 15709 197: ok 15710 197: ok 15711 197: ok 15712 197: ok 15713 197: ok 15714 197: ok 15715 197: ok 15716 197: ok 15717 197: ok 15718 197: ok 15719 197: ok 15720 197: ok 15721 197: ok 15722 197: ok 15723 197: ok 15724 197: ok 15725 197: ok 15726 197: ok 15727 197: ok 15728 197: ok 15729 197: ok 15730 197: ok 15731 197: ok 15732 197: ok 15733 197: ok 15734 197: ok 15735 197: ok 15736 197: ok 15737 197: ok 15738 197: ok 15739 197: ok 15740 197: ok 15741 197: ok 15742 197: ok 15743 197: ok 15744 197: ok 15745 197: ok 15746 197: ok 15747 197: ok 15748 197: ok 15749 197: ok 15750 197: ok 15751 197: ok 15752 197: ok 15753 197: ok 15754 197: ok 15755 197: ok 15756 197: ok 15757 197: ok 15758 197: ok 15759 197: ok 15760 197: ok 15761 197: ok 15762 197: ok 15763 197: ok 15764 197: ok 15765 197: ok 15766 197: ok 15767 197: ok 15768 197: ok 15769 197: ok 15770 197: ok 15771 197: ok 15772 197: ok 15773 197: ok 15774 197: ok 15775 197: ok 15776 197: ok 15777 197: ok 15778 197: ok 15779 197: ok 15780 197: ok 15781 197: ok 15782 197: ok 15783 197: ok 15784 197: ok 15785 197: ok 15786 197: ok 15787 197: ok 15788 197: ok 15789 197: ok 15790 197: ok 15791 197: ok 15792 197: ok 15793 197: ok 15794 197: ok 15795 197: ok 15796 197: ok 15797 197: ok 15798 197: ok 15799 197: ok 15800 197: ok 15801 197: ok 15802 197: ok 15803 197: ok 15804 197: ok 15805 197: ok 15806 197: ok 15807 197: ok 15808 197: ok 15809 197: ok 15810 197: ok 15811 197: ok 15812 197: ok 15813 197: ok 15814 197: ok 15815 197: ok 15816 197: ok 15817 197: ok 15818 197: ok 15819 197: ok 15820 197: ok 15821 197: ok 15822 197: ok 15823 197: ok 15824 197: ok 15825 197: ok 15826 197: ok 15827 197: ok 15828 197: ok 15829 197: ok 15830 197: ok 15831 197: ok 15832 197: ok 15833 197: ok 15834 197: ok 15835 197: ok 15836 197: ok 15837 197: ok 15838 197: ok 15839 197: ok 15840 197: ok 15841 197: ok 15842 197: ok 15843 197: ok 15844 197: ok 15845 197: ok 15846 197: ok 15847 197: ok 15848 197: ok 15849 197: ok 15850 197: ok 15851 197: ok 15852 197: ok 15853 197: ok 15854 197: ok 15855 197: ok 15856 197: ok 15857 197: ok 15858 197: ok 15859 197: ok 15860 197: ok 15861 197: ok 15862 197: ok 15863 197: ok 15864 197: ok 15865 197: ok 15866 197: ok 15867 197: ok 15868 197: ok 15869 197: ok 15870 197: ok 15871 197: ok 15872 197: ok 15873 197: ok 15874 197: ok 15875 197: ok 15876 197: ok 15877 197: ok 15878 197: ok 15879 197: ok 15880 197: ok 15881 197: ok 15882 197: ok 15883 197: ok 15884 197: ok 15885 197: ok 15886 197: ok 15887 197: ok 15888 197: ok 15889 197: ok 15890 197: ok 15891 197: ok 15892 197: ok 15893 197: ok 15894 197: ok 15895 197: ok 15896 197: ok 15897 197: ok 15898 197: ok 15899 197: ok 15900 197: ok 15901 197: ok 15902 197: ok 15903 197: ok 15904 197: ok 15905 197: ok 15906 197: ok 15907 197: ok 15908 197: ok 15909 197: ok 15910 197: ok 15911 197: ok 15912 197: ok 15913 197: ok 15914 197: ok 15915 197: ok 15916 197: ok 15917 197: ok 15918 197: ok 15919 197: ok 15920 197: ok 15921 197: ok 15922 197: ok 15923 197: ok 15924 197: ok 15925 197: ok 15926 197: ok 15927 197: ok 15928 197: ok 15929 197: ok 15930 197: ok 15931 197: ok 15932 197: ok 15933 197: ok 15934 197: ok 15935 197: ok 15936 197: ok 15937 197: ok 15938 197: ok 15939 197: ok 15940 197: ok 15941 197: ok 15942 197: ok 15943 197: ok 15944 197: ok 15945 197: ok 15946 197: ok 15947 197: ok 15948 197: ok 15949 197: ok 15950 197: ok 15951 197: ok 15952 197: ok 15953 197: ok 15954 197: ok 15955 197: ok 15956 197: ok 15957 197: ok 15958 197: ok 15959 197: ok 15960 197: ok 15961 197: ok 15962 197: ok 15963 197: ok 15964 197: ok 15965 197: ok 15966 197: ok 15967 197: ok 15968 197: ok 15969 197: ok 15970 197: ok 15971 197: ok 15972 197: ok 15973 197: ok 15974 197: ok 15975 197: ok 15976 197: ok 15977 197: ok 15978 197: ok 15979 197: ok 15980 197: ok 15981 197: ok 15982 197: ok 15983 197: ok 15984 197: ok 15985 197: ok 15986 197: ok 15987 197: ok 15988 197: ok 15989 197: ok 15990 197: ok 15991 197: ok 15992 197: ok 15993 197: ok 15994 197: ok 15995 197: ok 15996 197: ok 15997 197: ok 15998 197: ok 15999 197: ok 16000 197: # math: passed testEigenvectors 197: 1..16000 197: # math: all tests are successful 198: # Unit tests for OBMol 198: ok 1 198: ok 2 198: ok 3 198: ok 4 198: ok 5 198: ok 6 198: ok 7 198: ok 8 198: ok 9 198: ok 10 198: ok 11 198: ok 12 198: ok 13 198: ============================== 198: *** Open Babel Warning in GetSpacedFormula 198: Skipping unknown element with atomic number 200 198: ok 14 198: ok 15 0 198: 1..15 199: # Unit tests for OBMol 199: ok 1 199: ok 2! 199: ok 3! 199: ok 4! 199: ok 5! 199: ok 6! 199: ok 7! 199: ok 8! 199: 1..6 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhv_154.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhx_ftb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ni1_2c5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nis_ntc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nj5_p5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nje_dcm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl4_ftl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl9_989.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nm6_l86.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmk_sfm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmq_160.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nms_161.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmu_mtt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmx_fdm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmz_nym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nn3_2dt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nnk_ce2.sdf 185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) 185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) 185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) 185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) 185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) 185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) 185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) 185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) 185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) 185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) 185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) 185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) 185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) 185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) 185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) 185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) 185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) 185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) 185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) 185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) 177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) 177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) 177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00) 177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06) 177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00) 177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00) 177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06) 177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00) 177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00) 177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00) 177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05) 177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00) 177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00) 177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04) 177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00) 177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00) 177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00) 177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03) 177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00) 177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00) 177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08) 177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00) 177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00) 177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00) 177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06) 177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05) 177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04) 177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00) 177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00) 177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05) 177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01) 177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05) 177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00) 177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00) 177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24) 177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) 177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) 177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) 183/229 Test #197: test_math_4 ...................... Passed 0.53 sec 184/229 Test #198: test_mol_1 ....................... Passed 0.51 sec 185/229 Test #199: test_pdbreadfile_1 ............... Passed 0.29 sec test 203 Start 203: test_phmodel_1 203: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" 203: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 203: Environment variables: 203: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 203: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 203: Test timeout computed to be: 1500 test 204 Start 204: test_residue_1 204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" 204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 204: Environment variables: 204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 204: Test timeout computed to be: 1500 test 205 Start 205: test_ringtest_1 205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" 205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 205: Environment variables: 205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 205: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1no6_794.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1now_ifg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1npv_l27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nq7_arl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqa_g3h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqv_lmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqw_5yl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqx_rlp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nrl_srl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nsg_rad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nt1_t76.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nup_nmn.sdf 205: # Testing ring perception... 173: ok 999 # number of heavy atoms match 173: ok 1000 # number of heavy atoms match 173: ok 1001 # number of heavy atoms match 173: ok 1002 # number of heavy atoms match 173: ok 1003 # number of heavy atoms match 173: ok 1004 # number of heavy atoms match 173: ok 1005 # number of heavy atoms match 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nuq_nxx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nvs_ucm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwg_bgn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwl_964.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nx8_n7p.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) 177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) 177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05) 177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03) 177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06) 177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00) 177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00) 177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61) 177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56) 177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01) 177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00) 177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00) 177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13) 177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03) 177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03) 177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00) 177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00) 177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25) 177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21) 177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04) 177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00) 177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00) 177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10) 177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28) 177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00) 177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00) 177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00) 177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16) 177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16) 177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01) 177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) 177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) 185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) 185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) 185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) 185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) 185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) 185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) 185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) 185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) 185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) 185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) 185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) 185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) 185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) 185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) 185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) 185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) 185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) 185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) 185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) 185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) 185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) 185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) 185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) 185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nxy_sm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nym_cxb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nyx_drf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nz7_901.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o07_mxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o08_g16.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o0o_a2p.sdf 178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) 178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) 178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) 178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) 178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) 178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) 178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) 178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) 178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) 178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) 178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) 178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) 178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) 178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) 178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) 178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) 178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) 178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) 178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) 178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) 178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) 178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) 178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) 178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) 178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) 178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) 178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) 178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) 178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) 178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) 178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) 186/229 Test #173: test_cansmi_1 .................... Passed 2.86 sec test 206 Start 206: test_smartstest_1 206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" 206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 206: Environment variables: 206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 206: Test timeout computed to be: 1500 203: # Asp 203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O 203: ok 1 203: #pH = 3.9 : [NH3+]C(CC(=O)[O-])C(=O)O 203: ok 2 203: #pH = 7.4 : [NH3+]C(CC(=O)[O-])C(=O)[O-] 203: ok 3 203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-] 203: ok 4 203: # Glu 203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O 203: ok 5 203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] 203: #pH = 7.4 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] 203: ok 6 203: #pH = 13.0 : NC(CCC(=O)[O-])C(=O)[O-] 203: ok 7 203: # His 203: #pH = 1.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)O 203: ok 8 203: #pH = 5.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)[O-] 203: ok 9 203: #pH = 7.4 : [NH3+]C(Cc1nc[nH]c1)C(=O)[O-] 203: ok 10 203: #pH = 13.0 : NC(Cc1nc[nH]c1)C(=O)[O-] 203: ok 11 203: # Lys 206: 203: #pH = 1.0 : [NH3+]C(CCCC[NH3+])C(=O)O 203: ok 12 203: #pH = 7.4 : [NH3+]C(CCCC[NH3+])C(=O)[O-] 203: ok 13 203: #pH = 9.0 : [NH3+]C(CCCC[NH3+])C(=O)[O-] 203: #pH = 13.0 : NC(CCCCN)C(=O)[O-] 203: ok 14 203: # Tyr 203: #pH = 1.0 : [NH3+]C(Cc1ccc(O)cc1)C(=O)O 203: ok 15 203: #pH = 7.4 : [NH3+]C(Cc1ccc(O)cc1)C(=O)[O-] 203: ok 16 203: #pH = 10.05 : NC(Cc1ccc(O)cc1)C(=O)[O-] 203: ok 17 203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-] 203: ok 18 203: # Arg 203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O 203: ok 19 203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-] 203: ok 20 203: #pH = 11.0 : NC(CCCNC(=[NH2+])N)C(=O)[O-] 203: ok 21 203: #pH = 13.0 : NC(CCCNC(=N)N)C(=O)[O-] 203: ok 22 203: # Gly-Gly 203: #pH = 1.0 : [NH3+]CC(=O)NCC(=O)O 203: ok 23 203: #pH = 7.4 : [NH3+]CC(=O)NCC(=O)[O-] 203: ok 24 203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] 203: ok 25 203: 1..25 187/229 Test #203: test_phmodel_1 ................... Passed 0.25 sec test 207 Start 207: test_smartsparse_1 207: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" 207: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 207: Environment variables: 207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 207: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1s_1nh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1t_2nh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2h_cr3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2j_656.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2l_762.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2o_950.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2p_972.sdf 207: # Testing SMARTS Parsing... 207: ok 1 207: ok 2 207: ok 3 207: ok 4 207: ok 5 207: ok 6 207: ok 7 207: ok 8 207: ok 9 207: ok 10 207: ok 11 207: ok 12 207: ok 13 207: ok 14 207: ok 15 207: ok 16 207: ok 17 207: ok 18 207: ok 19 207: ok 20 207: ok 21 207: ok 22 207: ok 23 207: ok 24 207: ok 25 207: ok 26 207: ok 27 207: ok 28 207: ok 29 207: ok 30 207: ok 31 207: ok 32 207: ok 33 207: ok 34 207: ok 35 207: ok 36 207: ok 37 207: ok 38 207: ok 39 207: ok 40 207: ok 41 207: ok 42 207: ok 43 207: ok 44 207: ok 45 207: ok 46 207: ok 47 207: ok 48 207: ok 49 207: ok 50 207: ok 51 207: ok 52 207: ok 53 207: ok 54 207: ok 55 207: ok 56 207: ok 57 207: ok 58 207: ok 59 207: ok 60 207: ok 61 207: ok 62 207: ok 63 207: ok 64 207: ok 65 207: ok 66 207: ok 67 207: ok 68 207: ok 69 207: ok 70 207: ok 71 207: ok 72 207: ok 73 207: ok 74 207: ok 75 207: ok 76 207: ok 77 207: ok 78 207: ok 79 207: ok 80 207: ok 81 207: ok 82 207: ok 83 207: ok 84 207: ok 85 207: ok 86 207: ok 87 207: ok 88 207: ok 89 207: ok 90 207: ok 91 207: ok 92 207: ok 93 207: ok 94 207: ok 95 207: ok 96 207: ok 97 207: ok 98 207: ok 99 207: ok 100 207: ok 101 207: ok 102 207: ok 103 207: ok 104 207: ok 105 207: ok 106 207: ok 107 207: ok 108 207: ok 109 207: ok 110 207: ok 111 207: ok 112 207: ok 113 207: ok 114 207: ok 115 207: ok 116 207: ok 117 207: ok 118 207: ok 119 207: ok 120 207: ok 121 207: ok 122 207: ok 123 207: ok 124 207: ok 125 207: ok 126 207: ok 127 207: ok 128 207: ok 129 207: ok 130 207: ok 131 207: ok 132 207: ok 133 207: ok 134 207: ok 135 207: ok 136 207: ok 137 207: ok 138 207: ok 139 207: ok 140 207: ok 141 207: ok 142 207: ok 143 207: ok 144 207: ok 145 207: ok 146 207: ok 147 207: ok 148 207: ok 149 207: ok 150 207: ok 151 207: ok 152 207: ok 153 207: ok 154 207: ok 155 207: ok 156 207: ok 157 207: ok 158 207: ok 159 207: ok 160 207: ok 161 207: ok 162 207: ok 163 207: ok 164 207: ok 165 207: ok 166 207: ok 167 207: ok 168 207: ok 169 207: ok 170 207: ok 171 207: ok 172 207: ok 173 207: ok 174 207: ok 175 207: ok 176 207: ok 177 207: ok 178 207: ok 179 207: ok 180 207: ok 181 207: ok 182 207: ok 183 207: ok 184 207: ok 185 207: ok 186 207: ok 187 207: ok 188 207: ok 189 207: ok 190 207: ok 191 207: ok 192 207: ok 193 207: ok 194 207: ok 195 207: ok 196 207: ok 197 207: ok 198 207: ok 199 207: ok 200 207: ok 201 207: ok 202 207: ok 203 207: ok 204 207: ok 205 207: ok 206 207: ok 207 207: ok 208 207: ok 209 207: ok 210 207: ok 211 207: ok 212 207: ok 213 207: ok 214 207: ok 215 207: ok 216 207: ok 217 207: ok 218 207: ok 219 207: ok 220 207: ok 221 207: ok 222 207: ok 223 207: ok 224 207: ok 225 207: ok 226 207: ok 227 207: ok 228 207: 1..228 188/229 Test #207: test_smartsparse_1 ............... Passed 0.03 sec test 208 Start 208: test_smilesmatch_1 208: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" 208: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 208: Environment variables: 208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 208: Test timeout computed to be: 1500 208: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2q_991.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2t_783.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2u_847.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2z_312.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o30_693.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o35_802.sdf 205: ok 1 # correct ring bond data 205: ok 2 # correct ring bond data 205: ok 3 # correct ring bond data 205: ok 4 # correct ring bond data 205: ok 5 # correct ring bond data 205: ok 6 # correct ring bond data 205: ok 7 # correct ring bond data 205: ok 8 # correct ring bond data 205: ok 9 # correct ring bond data 205: ok 10 # correct ring bond data 205: ok 11 # correct ring bond data 205: ok 12 # correct ring bond data 205: ok 13 # correct ring bond data 205: ok 14 # SSSR size matches reference 205: ok 15 # correct SSSR count 205: ok 16 # ring membership passed 205: ok 17 # correct SSSR count 205: ok 18 # ring membership passed 205: ok 19 # correct SSSR count 205: ok 20 # ring membership passed 205: ok 21 # correct SSSR count 205: ok 22 # ring membership passed 205: ok 23 # correct SSSR count 205: ok 24 # ring membership passed 205: ok 25 # correct SSSR count 205: ok 26 # ring membership passed 205: ok 27 # correct SSSR count 205: ok 28 # ring membership passed 205: ok 29 # correct SSSR count 205: ok 30 # ring membership passed 205: ok 31 # correct SSSR count 205: ok 32 # ring membership passed 205: ok 33 # correct SSSR count 205: ok 34 # ring membership passed 205: ok 35 # correct SSSR count 205: ok 36 # ring membership passed 205: ok 37 # correct SSSR count 205: ok 38 # ring membership passed 205: ok 39 # correct ring bond data 205: ok 40 # correct ring bond data 205: ok 41 # correct ring bond data 205: ok 42 # correct ring bond data 205: ok 43 # correct ring bond data 205: ok 44 # correct ring bond data 205: ok 45 # correct ring bond data 205: ok 46 # correct ring bond data 205: ok 47 # correct ring bond data 205: ok 48 # correct ring bond data 205: ok 49 # correct ring bond data 205: ok 50 # correct ring bond data 205: ok 51 # correct ring bond data 205: ok 52 # correct ring bond data 205: ok 53 # correct ring bond data 205: ok 54 # SSSR size matches reference 205: ok 55 # correct SSSR count 205: ok 56 # ring membership passed 205: ok 57 # correct SSSR count 205: ok 58 # ring membership passed 205: ok 59 # correct SSSR count 205: ok 60 # ring membership passed 205: ok 61 # correct SSSR count 205: ok 62 # ring membership passed 205: ok 63 # correct SSSR count 205: ok 64 # ring membership passed 205: ok 65 # correct SSSR count 205: ok 66 # ring membership passed 205: ok 67 # correct SSSR count 205: ok 68 # ring membership passed 205: ok 69 # correct SSSR count 205: ok 70 # ring membership passed 205: ok 71 # correct SSSR count 205: ok 72 # ring membership passed 205: ok 73 # correct SSSR count 205: ok 74 # ring membership passed 205: ok 75 # correct SSSR count 205: ok 76 # ring membership passed 205: ok 77 # correct SSSR count 205: ok 78 # ring membership passed 205: ok 79 # correct SSSR count 205: ok 80 # ring membership passed 205: ok 81 # correct SSSR count 205: ok 82 # ring membership passed 205: ok 83 # correct ring bond data 205: ok 84 # correct ring bond data 205: ok 85 # correct ring bond data 205: ok 86 # correct ring bond data 205: ok 87 # correct ring bond data 205: ok 88 # correct ring bond data 205: ok 89 # correct ring bond data 205: ok 90 # correct ring bond data 205: ok 91 # correct ring bond data 205: ok 92 # correct ring bond data 205: ok 93 # SSSR size matches reference 205: ok 94 # correct SSSR count 205: ok 95 # ring membership passed 205: ok 96 # correct SSSR count 205: ok 97 # ring membership passed 205: ok 98 # correct SSSR count 205: ok 99 # ring membership passed 205: ok 100 # correct SSSR count 205: ok 101 # ring membership passed 205: ok 102 # correct SSSR count 205: ok 103 # ring membership passed 205: ok 104 # correct SSSR count 205: ok 105 # ring membership passed 205: ok 106 # correct SSSR count 205: ok 107 # ring membership passed 205: ok 108 # correct SSSR count 205: ok 109 # ring membership passed 205: ok 110 # correct SSSR count 205: ok 111 # ring membership passed 205: ok 112 # correct SSSR count 205: ok 113 # ring membership passed 205: ok 114 # correct ring bond data 205: ok 115 # correct ring bond data 205: ok 116 # correct ring bond data 205: ok 117 # correct ring bond data 205: ok 118 # correct ring bond data 205: ok 119 # correct ring bond data 205: ok 120 # correct ring bond data 205: ok 121 # correct ring bond data 205: ok 122 # correct ring bond data 205: ok 123 # correct ring bond data 205: ok 124 # correct ring bond data 205: ok 125 # correct ring bond data 205: ok 126 # correct ring bond data 205: ok 127 # correct ring bond data 205: ok 128 # correct ring bond data 205: ok 129 # correct ring bond data 205: ok 130 # correct ring bond data 205: ok 131 # correct ring bond data 205: ok 132 # correct ring bond data 205: ok 133 # correct ring bond data 205: ok 134 # correct ring bond data 205: ok 135 # correct ring bond data 205: ok 136 # correct ring bond data 205: ok 137 # correct ring bond data 205: ok 138 # SSSR size matches reference 205: ok 139 # correct SSSR count 205: ok 140 # ring membership passed 205: ok 141 # correct SSSR count 205: ok 142 # ring membership passed 205: ok 143 # correct SSSR count 205: ok 144 # ring membership passed 205: ok 145 # correct SSSR count 205: ok 146 # ring membership passed 205: ok 147 # correct SSSR count 205: ok 148 # ring membership passed 205: ok 149 # correct SSSR count 205: ok 150 # ring membership passed 205: ok 151 # correct SSSR count 205: ok 152 # ring membership passed 205: ok 153 # correct SSSR count 205: ok 154 # ring membership passed 205: ok 155 # correct SSSR count 205: ok 156 # ring membership passed 205: ok 157 # correct SSSR count 205: ok 158 # ring membership passed 205: ok 159 # correct SSSR count 205: ok 160 # ring membership passed 205: ok 161 # correct SSSR count 205: ok 162 # ring membership passed 205: ok 163 # correct SSSR count 205: ok 164 # ring membership passed 205: ok 165 # correct SSSR count 205: ok 166 # ring membership passed 205: ok 167 # correct SSSR count 205: ok 168 # ring membership passed 205: ok 169 # correct SSSR count 205: ok 170 # ring membership passed 205: ok 171 # correct SSSR count 205: ok 172 # ring membership passed 205: ok 173 # correct SSSR count 205: ok 174 # ring membership passed 205: ok 175 # correct SSSR count 205: ok 176 # ring membership passed 205: ok 177 # correct SSSR count 205: ok 178 # ring membership passed 205: ok 179 # correct SSSR count 205: ok 180 # ring membership passed 205: ok 181 # correct SSSR count 205: ok 182 # ring membership passed 205: ok 183 # correct ring bond data 205: ok 184 # correct ring bond data 205: ok 185 # correct ring bond data 205: ok 186 # correct ring bond data 205: ok 187 # correct ring bond data 205: ok 188 # correct ring bond data 205: ok 189 # correct ring bond data 205: ok 190 # correct ring bond data 205: ok 191 # correct ring bond data 205: ok 192 # correct ring bond data 205: ok 193 # correct ring bond data 205: ok 194 # correct ring bond data 205: ok 195 # correct ring bond data 205: ok 196 # correct ring bond data 205: ok 197 # correct ring bond data 205: ok 198 # correct ring bond data 205: ok 199 # correct ring bond data 205: ok 200 # correct ring bond data 205: ok 201 # correct ring bond data 205: ok 202 # correct ring bond data 205: ok 203 # correct ring bond data 205: ok 204 # correct ring bond data 205: ok 205 # correct ring bond data 205: ok 206 # correct ring bond data 205: ok 207 # SSSR size matches reference 205: ok 208 # correct SSSR count 205: ok 209 # ring membership passed 205: ok 210 # correct SSSR count 205: ok 211 # ring membership passed 205: ok 212 # correct SSSR count 205: ok 213 # ring membership passed 205: ok 214 # correct SSSR count 205: ok 215 # ring membership passed 205: ok 216 # correct SSSR count 205: ok 217 # ring membership passed 205: ok 218 # correct SSSR count 205: ok 219 # ring membership passed 205: ok 220 # correct SSSR count 205: ok 221 # ring membership passed 205: ok 222 # correct SSSR count 205: ok 223 # ring membership passed 205: ok 224 # correct SSSR count 205: ok 225 # ring membership passed 205: ok 226 # correct SSSR count 205: ok 227 # ring membership passed 205: ok 228 # correct SSSR count 205: ok 229 # ring membership passed 205: ok 230 # correct SSSR count 205: ok 231 # ring membership passed 205: ok 232 # correct SSSR count 205: ok 233 # ring membership passed 205: ok 234 # correct SSSR count 205: ok 235 # ring membership passed 205: ok 236 # correct SSSR count 205: ok 237 # ring membership passed 205: ok 238 # correct SSSR count 205: ok 239 # ring membership passed 205: ok 240 # correct SSSR count 205: ok 241 # ring membership passed 205: ok 242 # correct SSSR count 205: ok 243 # ring membership passed 205: ok 244 # correct SSSR count 205: ok 245 # ring membership passed 205: ok 246 # correct SSSR count 205: ok 247 # ring membership passed 205: ok 248 # correct SSSR count 205: ok 249 # ring membership passed 205: ok 250 # correct SSSR count 205: ok 251 # ring membership passed 205: ok 252 # correct ring bond data 205: ok 253 # correct ring bond data 205: ok 254 # correct ring bond data 205: ok 255 # correct ring bond data 205: ok 256 # correct ring bond data 205: ok 257 # correct ring bond data 205: ok 258 # correct ring bond data 205: ok 259 # correct ring bond data 205: ok 260 # correct ring bond data 205: ok 261 # correct ring bond data 205: ok 262 # correct ring bond data 205: ok 263 # correct ring bond data 205: ok 264 # correct ring bond data 205: ok 265 # correct ring bond data 205: ok 266 # correct ring bond data 205: ok 267 # correct ring bond data 205: ok 268 # correct ring bond data 205: ok 269 # correct ring bond data 205: ok 270 # correct ring bond data 205: ok 271 # correct ring bond data 205: ok 272 # correct ring bond data 205: ok 273 # correct ring bond data 205: ok 274 # correct ring bond data 205: ok 275 # correct ring bond data 205: ok 276 # correct ring bond data 205: ok 277 # SSSR size matches reference 205: ok 278 # correct SSSR count 205: ok 279 # ring membership passed 205: ok 280 # correct SSSR count 205: ok 281 # ring membership passed 205: ok 282 # correct SSSR count 205: ok 283 # ring membership passed 205: ok 284 # correct SSSR count 205: ok 285 # ring membership passed 205: ok 286 # correct SSSR count 205: ok 287 # ring membership passed 205: ok 288 # correct SSSR count 205: ok 289 # ring membership passed 205: ok 290 # correct SSSR count 205: ok 291 # ring membership passed 205: ok 292 # correct SSSR count 205: ok 293 # ring membership passed 205: ok 294 # correct SSSR count 205: ok 295 # ring membership passed 205: ok 296 # correct SSSR count 205: ok 297 # ring membership passed 205: ok 298 # correct SSSR count 205: ok 299 # ring membership passed 205: ok 300 # correct SSSR count 205: ok 301 # ring membership passed 205: ok 302 # correct SSSR count 205: ok 303 # ring membership passed 205: ok 304 # correct SSSR count 205: ok 305 # ring membership passed 205: ok 306 # correct SSSR count 205: ok 307 # ring membership passed 205: ok 308 # correct SSSR count 205: ok 309 # ring membership passed 205: ok 310 # correct SSSR count 205: ok 311 # ring membership passed 205: ok 312 # correct SSSR count 205: ok 313 # ring membership passed 205: ok 314 # correct SSSR count 205: ok 315 # ring membership passed 205: ok 316 # correct SSSR count 205: ok 317 # ring membership passed 205: ok 318 # correct SSSR count 205: ok 319 # ring membership passed 205: ok 320 # correct SSSR count 205: ok 321 # ring membership passed 205: ok 322 # correct SSSR count 205: ok 323 # ring membership passed 205: ok 324 # correct ring bond data 205: ok 325 # correct ring bond data 205: ok 326 # correct ring bond data 205: ok 327 # correct ring bond data 205: ok 328 # correct ring bond data 205: ok 329 # correct ring bond data 205: ok 330 # correct ring bond data 205: ok 331 # SSSR size matches reference 205: ok 332 # correct SSSR count 205: ok 333 # ring membership passed 205: ok 334 # correct SSSR count 205: ok 335 # ring membership passed 205: ok 336 # correct SSSR count 205: ok 337 # ring membership passed 205: ok 338 # correct SSSR count 205: ok 339 # ring membership passed 205: ok 340 # correct SSSR count 205: ok 341 # ring membership passed 205: ok 342 # correct SSSR count 205: ok 343 # ring membership passed 205: ok 344 # correct SSSR count 205: ok 345 # ring membership passed 205: ok 346 # correct SSSR count 205: ok 347 # ring membership passed 205: ok 348 # correct ring bond data 205: ok 349 # correct ring bond data 205: ok 350 # correct ring bond data 205: ok 351 # correct ring bond data 205: ok 352 # correct ring bond data 205: ok 353 # correct ring bond data 205: ok 354 # correct ring bond data 205: ok 355 # correct ring bond data 205: ok 356 # correct ring bond data 205: ok 357 # correct ring bond data 205: ok 358 # correct ring bond data 205: ok 359 # correct ring bond data 205: ok 360 # correct ring bond data 205: ok 361 # correct ring bond data 205: ok 362 # correct ring bond data 205: ok 363 # correct ring bond data 205: ok 364 # correct ring bond data 205: ok 365 # correct ring bond data 205: ok 366 # correct ring bond data 205: ok 367 # correct ring bond data 205: ok 368 # correct ring bond data 205: ok 369 # correct ring bond data 205: ok 370 # correct ring bond data 205: ok 371 # SSSR size matches reference 205: ok 372 # correct SSSR count 205: ok 373 # ring membership passed 205: ok 374 # correct SSSR count 205: ok 375 # ring membership passed 205: ok 376 # correct SSSR count 205: ok 377 # ring membership passed 205: ok 378 # correct SSSR count 205: ok 379 # ring membership passed 205: ok 380 # correct SSSR count 205: ok 381 # ring membership passed 205: ok 382 # correct SSSR count 205: ok 383 # ring membership passed 205: ok 384 # correct SSSR count 205: ok 385 # ring membership passed 205: ok 386 # correct SSSR count 205: ok 387 # ring membership passed 205: ok 388 # correct SSSR count 205: ok 389 # ring membership passed 205: ok 390 # correct SSSR count 205: ok 391 # ring membership passed 205: ok 392 # correct SSSR count 205: ok 393 # ring membership passed 205: ok 394 # correct SSSR count 205: ok 395 # ring membership passed 205: ok 396 # correct SSSR count 205: ok 397 # ring membership passed 205: ok 398 # correct SSSR count 205: ok 399 # ring membership passed 205: ok 400 # correct SSSR count 205: ok 401 # ring membership passed 205: ok 402 # correct SSSR count 205: ok 403 # ring membership passed 205: ok 404 # correct SSSR count 205: ok 405 # ring membership passed 205: ok 406 # correct SSSR count 205: ok 407 # ring membership passed 205: ok 408 # correct SSSR count 205: ok 409 # ring membership passed 205: ok 410 # correct SSSR count 205: ok 411 # ring membership passed 205: ok 412 # correct SSSR count 205: ok 413 # ring membership passed 205: ok 414 # correct ring bond data 205: ok 415 # correct ring bond data 205: ok 416 # correct ring bond data 205: ok 417 # correct ring bond data 205: ok 418 # correct ring bond data 205: ok 419 # correct ring bond data 205: ok 420 # correct ring bond data 205: ok 421 # correct ring bond data 205: ok 422 # correct ring bond data 205: ok 423 # correct ring bond data 205: ok 424 # SSSR size matches reference 205: ok 425 # correct SSSR count 205: ok 426 # ring membership passed 205: ok 427 # correct SSSR count 205: ok 428 # ring membership passed 205: ok 429 # correct SSSR count 205: ok 430 # ring membership passed 205: ok 431 # correct SSSR count 205: ok 432 # ring membership passed 205: ok 433 # correct SSSR count 205: ok 434 # ring membership passed 205: ok 435 # correct SSSR count 205: ok 436 # ring membership passed 205: ok 437 # correct SSSR count 205: ok 438 # ring membership passed 205: ok 439 # correct SSSR count 205: ok 440 # ring membership passed 205: ok 441 # correct SSSR count 205: ok 442 # ring membership passed 205: ok 443 # correct SSSR count 205: ok 444 # ring membership passed 205: ok 445 # correct ring bond data 205: ok 446 # correct ring bond data 205: ok 447 # correct ring bond data 205: ok 448 # correct ring bond data 205: ok 449 # correct ring bond data 205: ok 450 # correct ring bond data 205: ok 451 # correct ring bond data 205: ok 452 # correct ring bond data 205: ok 453 # correct ring bond data 205: ok 454 # correct ring bond data 205: ok 455 # correct ring bond data 205: ok 456 # correct ring bond data 205: ok 457 # correct ring bond data 205: ok 458 # correct ring bond data 205: ok 459 # SSSR size matches reference 205: ok 460 # correct SSSR count 205: ok 461 # ring membership passed 205: ok 462 # correct SSSR count 205: ok 463 # ring membership passed 205: ok 464 # correct SSSR count 205: ok 465 # ring membership passed 205: ok 466 # correct SSSR count 205: ok 467 # ring membership passed 205: ok 468 # correct SSSR count 205: ok 469 # ring membership passed 205: ok 470 # correct SSSR count 205: ok 471 # ring membership passed 205: ok 472 # correct SSSR count 205: ok 473 # ring membership passed 205: ok 474 # correct SSSR count 205: ok 475 # ring membership passed 205: ok 476 # correct SSSR count 205: ok 477 # ring membership passed 205: ok 478 # correct SSSR count 205: ok 479 # ring membership passed 205: ok 480 # correct SSSR count 205: ok 481 # ring membership passed 205: ok 482 # correct SSSR count 205: ok 483 # ring membership passed 205: ok 484 # correct SSSR count 205: ok 485 # ring membership passed 205: ok 486 # correct ring bond data 205: ok 487 # correct ring bond data 205: ok 488 # correct ring bond data 205: ok 489 # correct ring bond data 205: ok 490 # correct ring bond data 205: ok 491 # correct ring bond data 205: ok 492 # correct ring bond data 205: ok 493 # correct ring bond data 205: ok 494 # correct ring bond data 205: ok 495 # correct ring bond data 205: ok 496 # correct ring bond data 205: ok 497 # correct ring bond data 205: ok 498 # correct ring bond data 205: ok 499 # correct ring bond data 205: ok 500 # correct ring bond data 205: ok 501 # correct ring bond data 205: ok 502 # SSSR size matches reference 205: ok 503 # correct SSSR count 205: ok 504 # ring membership passed 205: ok 505 # correct SSSR count 205: ok 506 # ring membership passed 205: ok 507 # correct SSSR count 205: ok 508 # ring membership passed 205: ok 509 # correct SSSR count 205: ok 510 # ring membership passed 205: ok 511 # correct SSSR count 205: ok 512 # ring membership passed 205: ok 513 # correct SSSR count 205: ok 514 # ring membership passed 205: ok 515 # correct SSSR count 205: ok 516 # ring membership passed 205: ok 517 # correct SSSR count 205: ok 518 # ring membership passed 205: ok 519 # correct SSSR count 205: ok 520 # ring membership passed 205: ok 521 # correct SSSR count 205: ok 522 # ring membership passed 205: ok 523 # correct SSSR count 205: ok 524 # ring membership passed 205: ok 525 # correct SSSR count 205: ok 526 # ring membership passed 205: ok 527 # correct SSSR count 205: ok 528 # ring membership passed 205: ok 529 # correct SSSR count 205: ok 530 # ring membership passed 205: ok 531 # correct SSSR count 205: ok 532 # ring membership passed 205: ok 533 # correct ring bond data 205: ok 534 # correct ring bond data 205: ok 535 # correct ring bond data 205: ok 536 # correct ring bond data 205: ok 537 # correct ring bond data 205: ok 538 # correct ring bond data 205: ok 539 # correct ring bond data 205: ok 540 # correct ring bond data 205: ok 541 # correct ring bond data 205: ok 542 # correct ring bond data 205: ok 543 # correct ring bond data 205: ok 544 # correct ring bond data 205: ok 545 # correct ring bond data 205: ok 546 # correct ring bond data 205: ok 547 # correct ring bond data 205: ok 548 # SSSR size matches reference 205: ok 549 # correct SSSR count 205: ok 550 # ring membership passed 205: ok 551 # correct SSSR count 205: ok 552 # ring membership passed 205: ok 553 # correct SSSR count 205: ok 554 # ring membership passed 205: ok 555 # correct SSSR count 205: ok 556 # ring membership passed 205: ok 557 # correct SSSR count 205: ok 558 # ring membership passed 205: ok 559 # correct SSSR count 205: ok 560 # ring membership passed 205: ok 561 # correct SSSR count 205: ok 562 # ring membership passed 205: ok 563 # correct SSSR count 205: ok 564 # ring membership passed 205: ok 565 # correct SSSR count 205: ok 566 # ring membership passed 205: ok 567 # correct SSSR count 205: ok 568 # ring membership passed 205: ok 569 # correct SSSR count 205: ok 570 # ring membership passed 205: ok 571 # correct SSSR count 205: ok 572 # ring membership passed 205: ok 573 # correct SSSR count 205: ok 574 # ring membership passed 205: ok 575 # correct SSSR count 205: ok 576 # ring membership passed 205: ok 577 # correct ring bond data 205: ok 578 # correct ring bond data 205: ok 579 # correct ring bond data 205: ok 580 # correct ring bond data 205: ok 581 # correct ring bond data 205: ok 582 # correct ring bond data 205: ok 583 # correct ring bond data 205: ok 584 # correct ring bond data 205: ok 585 # correct ring bond data 205: ok 586 # correct ring bond data 205: ok 587 # correct ring bond data 205: ok 588 # correct ring bond data 205: ok 589 # correct ring bond data 205: ok 590 # correct ring bond data 205: ok 591 # correct ring bond data 205: ok 592 # correct ring bond data 205: ok 593 # SSSR size matches reference 205: ok 594 # correct SSSR count 205: ok 595 # ring membership passed 205: ok 596 # correct SSSR count 205: ok 597 # ring membership passed 205: ok 598 # correct SSSR count 205: ok 599 # ring membership passed 205: ok 600 # correct SSSR count 205: ok 601 # ring membership passed 205: ok 602 # correct SSSR count 205: ok 603 # ring membership passed 205: ok 604 # correct SSSR count 205: ok 605 # ring membership passed 205: ok 606 # correct SSSR count 205: ok 607 # ring membership passed 205: ok 608 # correct SSSR count 205: ok 609 # ring membership passed 205: ok 610 # correct SSSR count 205: ok 611 # ring membership passed 205: ok 612 # correct SSSR count 205: ok 613 # ring membership passed 205: ok 614 # correct SSSR count 205: ok 615 # ring membership passed 205: ok 616 # correct SSSR count 205: ok 617 # ring membership passed 205: ok 618 # correct SSSR count 205: ok 619 # ring membership passed 205: ok 620 # correct SSSR count 205: ok 621 # ring membership passed 205: ok 622 # correct SSSR count 205: ok 623 # ring membership passed 205: ok 624 # correct ring bond data 205: ok 625 # correct ring bond data 205: ok 626 # correct ring bond data 205: ok 627 # correct ring bond data 205: ok 628 # correct ring bond data 205: ok 629 # correct ring bond data 205: ok 630 # correct ring bond data 205: ok 631 # correct ring bond data 205: ok 632 # correct ring bond data 205: ok 633 # correct ring bond data 205: ok 634 # correct ring bond data 205: ok 635 # correct ring bond data 205: ok 636 # correct ring bond data 205: ok 637 # correct ring bond data 205: ok 638 # correct ring bond data 205: ok 639 # correct ring bond data 205: ok 640 # correct ring bond data 205: ok 641 # SSSR size matches reference 205: ok 642 # correct SSSR count 205: ok 643 # ring membership passed 205: ok 644 # correct SSSR count 205: ok 645 # ring membership passed 205: ok 646 # correct SSSR count 205: ok 647 # ring membership passed 205: ok 648 # correct SSSR count 205: ok 649 # ring membership passed 205: ok 650 # correct SSSR count 205: ok 651 # ring membership passed 205: ok 652 # correct SSSR count 205: ok 653 # ring membership passed 205: ok 654 # correct SSSR count 205: ok 655 # ring membership passed 205: ok 656 # correct SSSR count 205: ok 657 # ring membership passed 205: ok 658 # correct SSSR count 205: ok 659 # ring membership passed 205: ok 660 # correct SSSR count 205: ok 661 # ring membership passed 205: ok 662 # correct SSSR count 205: ok 663 # ring membership passed 205: ok 664 # correct SSSR count 205: ok 665 # ring membership passed 205: ok 666 # correct SSSR count 205: ok 667 # ring membership passed 205: ok 668 # correct SSSR count 205: ok 669 # ring membership passed 205: ok 670 # correct SSSR count 205: ok 671 # ring membership passed 205: ok 672 # correct SSSR count 205: ok 673 # ring membership passed 205: ok 674 # correct ring bond data 205: ok 675 # correct ring bond data 205: ok 676 # correct ring bond data 205: ok 677 # correct ring bond data 205: ok 678 # correct ring bond data 205: ok 679 # correct ring bond data 205: ok 680 # correct ring bond data 205: ok 681 # correct ring bond data 205: ok 682 # correct ring bond data 205: ok 683 # correct ring bond data 205: ok 684 # correct ring bond data 205: ok 685 # correct ring bond data 205: ok 686 # correct ring bond data 205: ok 687 # correct ring bond data 205: ok 688 # correct ring bond data 205: ok 689 # correct ring bond data 205: ok 690 # correct ring bond data 205: ok 691 # correct ring bond data 205: ok 692 # correct ring bond data 205: ok 693 # SSSR size matches reference 205: ok 694 # correct SSSR count 205: ok 695 # ring membership passed 205: ok 696 # correct SSSR count 205: ok 697 # ring membership passed 205: ok 698 # correct SSSR count 205: ok 699 # ring membership passed 205: ok 700 # correct SSSR count 205: ok 701 # ring membership passed 205: ok 702 # correct SSSR count 205: ok 703 # ring membership passed 205: ok 704 # correct SSSR count 205: ok 705 # ring membership passed 205: ok 706 # correct SSSR count 205: ok 707 # ring membership passed 205: ok 708 # correct SSSR count 205: ok 709 # ring membership passed 205: ok 710 # correct SSSR count 205: ok 711 # ring membership passed 205: ok 712 # correct SSSR count 205: ok 713 # ring membership passed 205: ok 714 # correct SSSR count 205: ok 715 # ring membership passed 205: ok 716 # correct SSSR count 205: ok 717 # ring membership passed 205: ok 718 # correct SSSR count 205: ok 719 # ring membership passed 205: ok 720 # correct SSSR count 205: ok 721 # ring membership passed 205: ok 722 # correct SSSR count 205: ok 723 # ring membership passed 205: ok 724 # correct SSSR count 205: ok 725 # ring membership passed 205: ok 726 # correct SSSR count 205: ok 727 # ring membership passed 205: ok 728 # correct SSSR count 205: ok 729 # ring membership passed 205: ok 730 # correct ring bond data 205: ok 731 # correct ring bond data 205: ok 732 # correct ring bond data 205: ok 733 # correct ring bond data 205: ok 734 # correct ring bond data 205: ok 735 # correct ring bond data 205: ok 736 # correct ring bond data 205: ok 737 # correct ring bond data 205: ok 738 # correct ring bond data 205: ok 739 # correct ring bond data 205: ok 740 # correct ring bond data 205: ok 741 # correct ring bond data 205: ok 742 # correct ring bond data 205: ok 743 # correct ring bond data 205: ok 744 # correct ring bond data 205: ok 745 # correct ring bond data 205: ok 746 # SSSR size matches reference 205: ok 747 # correct SSSR count 205: ok 748 # ring membership passed 205: ok 749 # correct SSSR count 205: ok 750 # ring membership passed 205: ok 751 # correct SSSR count 205: ok 752 # ring membership passed 205: ok 753 # correct SSSR count 205: ok 754 # ring membership passed 205: ok 755 # correct SSSR count 205: ok 756 # ring membership passed 205: ok 757 # correct SSSR count 205: ok 758 # ring membership passed 205: ok 759 # correct SSSR count 205: ok 760 # ring membership passed 205: ok 761 # correct SSSR count 205: ok 762 # ring membership passed 205: ok 763 # correct SSSR count 205: ok 764 # ring membership passed 205: ok 765 # correct SSSR count 205: ok 766 # ring membership passed 205: ok 767 # correct SSSR count 205: ok 768 # ring membership passed 205: ok 769 # correct SSSR count 205: ok 770 # ring membership passed 205: ok 771 # correct SSSR count 205: ok 772 # ring membership passed 205: ok 773 # correct SSSR count 205: ok 774 # ring membership passed 205: ok 775 # correct SSSR count 205: ok 776 # ring membership passed 205: ok 777 # correct ring bond data 205: ok 778 # correct ring bond data 205: ok 779 # correct ring bond data 205: ok 780 # correct ring bond data 205: ok 781 # correct ring bond data 205: ok 782 # correct ring bond data 205: ok 783 # correct ring bond data 205: ok 784 # correct ring bond data 205: ok 785 # correct ring bond data 205: ok 786 # correct ring bond data 205: ok 787 # correct ring bond data 205: ok 788 # correct ring bond data 205: ok 789 # correct ring bond data 205: ok 790 # correct ring bond data 205: ok 791 # correct ring bond data 205: ok 792 # correct ring bond data 205: ok 793 # correct ring bond data 205: ok 794 # SSSR size matches reference 205: ok 795 # correct SSSR count 205: ok 796 # ring membership passed 205: ok 797 # correct SSSR count 205: ok 798 # ring membership passed 205: ok 799 # correct SSSR count 205: ok 800 # ring membership passed 205: ok 801 # correct SSSR count 205: ok 802 # ring membership passed 205: ok 803 # correct SSSR count 205: ok 804 # ring membership passed 205: ok 805 # correct SSSR count 205: ok 806 # ring membership passed 205: ok 807 # correct SSSR count 205: ok 808 # ring membership passed 205: ok 809 # correct SSSR count 205: ok 810 # ring membership passed 205: ok 811 # correct SSSR count 205: ok 812 # ring membership passed 205: ok 813 # correct SSSR count 205: ok 814 # ring membership passed 205: ok 815 # correct SSSR count 205: ok 816 # ring membership passed 205: ok 817 # correct SSSR count 205: ok 818 # ring membership passed 205: ok 819 # correct SSSR count 205: ok 820 # ring membership passed 205: ok 821 # correct SSSR count 205: ok 822 # ring membership passed 205: ok 823 # correct SSSR count 205: ok 824 # ring membership passed 205: ok 825 # correct SSSR count 205: ok 826 # ring membership passed 205: ok 827 # correct ring bond data 205: ok 828 # correct ring bond data 205: ok 829 # correct ring bond data 205: ok 830 # correct ring bond data 205: ok 831 # correct ring bond data 205: ok 832 # correct ring bond data 205: ok 833 # correct ring bond data 205: ok 834 # correct ring bond data 205: ok 835 # correct ring bond data 205: ok 836 # correct ring bond data 205: ok 837 # correct ring bond data 205: ok 838 # correct ring bond data 205: ok 839 # correct ring bond data 205: ok 840 # correct ring bond data 205: ok 841 # correct ring bond data 205: ok 842 # correct ring bond data 205: ok 843 # correct ring bond data 205: ok 844 # correct ring bond data 205: ok 845 # correct ring bond data 205: ok 846 # correct ring bond data 205: ok 847 # correct ring bond data 205: ok 848 # correct ring bond data 205: ok 849 # SSSR size matches reference 205: ok 850 # correct SSSR count 205: ok 851 # ring membership passed 205: ok 852 # correct SSSR count 205: ok 853 # ring membership passed 205: ok 854 # correct SSSR count 205: ok 855 # ring membership passed 205: ok 856 # correct SSSR count 205: ok 857 # ring membership passed 205: ok 858 # correct SSSR count 205: ok 859 # ring membership passed 205: ok 860 # correct SSSR count 205: ok 861 # ring membership passed 205: ok 862 # correct SSSR count 205: ok 863 # ring membership passed 205: ok 864 # correct SSSR count 205: ok 865 # ring membership passed 205: ok 866 # correct SSSR count 205: ok 867 # ring membership passed 205: ok 868 # correct SSSR count 205: ok 869 # ring membership passed 205: ok 870 # correct SSSR count 205: ok 871 # ring membership passed 205: ok 872 # correct SSSR count 205: ok 873 # ring membership passed 205: ok 874 # correct SSSR count 205: ok 875 # ring membership passed 205: ok 876 # correct SSSR count 205: ok 877 # ring membership passed 205: ok 878 # correct SSSR count 205: ok 879 # ring membership passed 205: ok 880 # correct SSSR count 205: ok 881 # ring membership passed 205: ok 882 # correct SSSR count 205: ok 883 # ring membership passed 205: ok 884 # correct SSSR count 205: ok 885 # ring membership passed 205: ok 886 # correct SSSR count 205: ok 887 # ring membership passed 205: ok 888 # correct SSSR count 205: ok 889 # ring membership passed 205: ok 890 # correct ring bond data 205: ok 891 # correct ring bond data 205: ok 892 # correct ring bond data 205: ok 893 # correct ring bond data 205: ok 894 # correct ring bond data 205: ok 895 # correct ring bond data 205: ok 896 # correct ring bond data 205: ok 897 # correct ring bond data 205: ok 898 # correct ring bond data 205: ok 899 # correct ring bond data 205: ok 900 # correct ring bond data 205: ok 901 # correct ring bond data 205: ok 902 # correct ring bond data 205: ok 903 # correct ring bond data 205: ok 904 # correct ring bond data 205: ok 905 # correct ring bond data 205: ok 906 # correct ring bond data 205: ok 907 # correct ring bond data 205: ok 908 # correct ring bond data 205: ok 909 # correct ring bond data 205: ok 910 # correct ring bond data 205: ok 911 # correct ring bond data 205: ok 912 # correct ring bond data 205: ok 913 # SSSR size matches reference 205: ok 914 # correct SSSR count 205: ok 915 # ring membership passed 205: ok 916 # correct SSSR count 205: ok 917 # ring membership passed 205: ok 918 # correct SSSR count 205: ok 919 # ring membership passed 205: ok 920 # correct SSSR count 205: ok 921 # ring membership passed 205: ok 922 # correct SSSR count 205: ok 923 # ring membership passed 205: ok 924 # correct SSSR count 205: ok 925 # ring membership passed 205: ok 926 # correct SSSR count 205: ok 927 # ring membership passed 205: ok 928 # correct SSSR count 205: ok 929 # ring membership passed 205: ok 930 # correct SSSR count 205: ok 931 # ring membership passed 205: ok 932 # correct SSSR count 205: ok 933 # ring membership passed 205: ok 934 # correct SSSR count 205: ok 935 # ring membership passed 205: ok 936 # correct SSSR count 205: ok 937 # ring membership passed 205: ok 938 # correct SSSR count 205: ok 939 # ring membership passed 205: ok 940 # correct SSSR count 205: ok 941 # ring membership passed 205: ok 942 # correct SSSR count 205: ok 943 # ring membership passed 205: ok 944 # correct SSSR count 205: ok 945 # ring membership passed 205: ok 946 # correct SSSR count 205: ok 947 # ring membership passed 205: ok 948 # correct SSSR count 205: ok 949 # ring membership passed 205: ok 950 # correct SSSR count 205: ok 951 # ring membership passed 205: ok 952 # correct SSSR count 205: ok 953 # ring membership passed 205: ok 954 # correct SSSR count 205: ok 955 # ring membership passed 205: ok 956 # correct ring bond data 205: ok 957 # correct ring bond data 205: ok 958 # correct ring bond data 205: ok 959 # correct ring bond data 205: ok 960 # correct ring bond data 205: ok 961 # correct ring bond data 205: ok 962 # correct ring bond data 205: ok 963 # correct ring bond data 205: ok 964 # correct ring bond data 205: ok 965 # correct ring bond data 205: ok 966 # correct ring bond data 205: ok 967 # correct ring bond data 205: ok 968 # correct ring bond data 205: ok 969 # correct ring bond data 205: ok 970 # correct ring bond data 205: ok 971 # correct ring bond data 205: ok 972 # correct ring bond data 205: ok 973 # correct ring bond data 205: ok 974 # correct ring bond data 205: ok 975 # correct ring bond data 205: ok 976 # correct ring bond data 205: ok 977 # correct ring bond data 205: ok 978 # correct ring bond data 205: ok 979 # SSSR size matches reference 205: ok 980 # correct SSSR count 205: ok 981 # ring membership passed 205: ok 982 # correct SSSR count 205: ok 983 # ring membership passed 205: ok 984 # correct SSSR count 205: ok 985 # ring membership passed 205: ok 986 # correct SSSR count 205: ok 987 # ring membership passed 205: ok 988 # correct SSSR count 205: ok 989 # ring membership passed 205: ok 990 # correct SSSR count 205: ok 991 # ring membership passed 205: ok 992 # correct SSSR count 205: ok 993 # ring membership passed 205: ok 994 # correct SSSR count 205: ok 995 # ring membership passed 205: ok 996 # correct SSSR count 205: ok 997 # ring membership passed 205: ok 998 # correct SSSR count 205: ok 999 # ring membership passed 205: ok 1000 # correct SSSR count 205: ok 1001 # ring membership passed 205: ok 1002 # correct SSSR count 205: ok 1003 # ring membership passed 205: ok 1004 # correct SSSR count 205: ok 1005 # ring membership passed 205: ok 1006 # correct SSSR count 205: ok 1007 # ring membership passed 205: ok 1008 # correct SSSR count 205: ok 1009 # ring membership passed 205: ok 1010 # correct SSSR count 205: ok 1011 # ring membership passed 205: ok 1012 # correct SSSR count 205: ok 1013 # ring membership passed 205: ok 1014 # correct SSSR count 205: ok 1015 # ring membership passed 205: ok 1016 # correct SSSR count 205: ok 1017 # ring membership passed 205: ok 1018 # correct SSSR count 205: ok 1019 # ring membership passed 205: ok 1020 # correct SSSR count 205: ok 1021 # ring membership passed 205: ok 1022 # correct ring bond data 205: ok 1023 # correct ring bond data 205: ok 1024 # correct ring bond data 205: ok 1025 # correct ring bond data 205: ok 1026 # correct ring bond data 205: ok 1027 # correct ring bond data 205: ok 1028 # correct ring bond data 205: ok 1029 # correct ring bond data 205: ok 1030 # correct ring bond data 205: ok 1031 # correct ring bond data 205: ok 1032 # correct ring bond data 205: ok 1033 # correct ring bond data 205: ok 1034 # correct ring bond data 205: ok 1035 # correct ring bond data 205: ok 1036 # correct ring bond data 205: ok 1037 # correct ring bond data 205: ok 1038 # correct ring bond data 205: ok 1039 # correct ring bond data 205: ok 1040 # correct ring bond data 205: ok 1041 # correct ring bond data 205: ok 1042 # correct ring bond data 205: ok 1043 # correct ring bond data 205: ok 1044 # correct ring bond data 205: ok 1045 # SSSR size matches reference 205: ok 1046 # correct SSSR count 205: ok 1047 # ring membership passed 205: ok 1048 # correct SSSR count 205: ok 1049 # ring membership passed 205: ok 1050 # correct SSSR count 205: ok 1051 # ring membership passed 205: ok 1052 # correct SSSR count 205: ok 1053 # ring membership passed 205: ok 1054 # correct SSSR count 205: ok 1055 # ring membership passed 205: ok 1056 # correct SSSR count 205: ok 1057 # ring membership passed 205: ok 1058 # correct SSSR count 205: ok 1059 # ring membership passed 205: ok 1060 # correct SSSR count 205: ok 1061 # ring membership passed 205: ok 1062 # correct SSSR count 205: ok 1063 # ring membership passed 205: ok 1064 # correct SSSR count 205: ok 1065 # ring membership passed 205: ok 1066 # correct SSSR count 205: ok 1067 # ring membership passed 205: ok 1068 # correct SSSR count 205: ok 1069 # ring membership passed 205: ok 1070 # correct SSSR count 205: ok 1071 # ring membership passed 205: ok 1072 # correct SSSR count 205: ok 1073 # ring membership passed 205: ok 1074 # correct SSSR count 205: ok 1075 # ring membership passed 205: ok 1076 # correct SSSR count 205: ok 1077 # ring membership passed 205: ok 1078 # correct SSSR count 205: ok 1079 # ring membership passed 205: ok 1080 # correct SSSR count 205: ok 1081 # ring membership passed 205: ok 1082 # correct SSSR count 205: ok 1083 # ring membership passed 205: ok 1084 # correct SSSR count 205: ok 1085 # ring membership passed 205: ok 1086 # correct SSSR count 205: ok 1087 # ring membership passed 205: ok 1088 # correct ring bond data 205: ok 1089 # correct ring bond data 205: ok 1090 # correct ring bond data 205: ok 1091 # correct ring bond data 205: ok 1092 # correct ring bond data 205: ok 1093 # correct ring bond data 205: ok 1094 # correct ring bond data 205: ok 1095 # correct ring bond data 205: ok 1096 # correct ring bond data 205: ok 1097 # correct ring bond data 205: ok 1098 # correct ring bond data 205: ok 1099 # correct ring bond data 205: ok 1100 # correct ring bond data 205: ok 1101 # correct ring bond data 205: ok 1102 # correct ring bond data 205: ok 1103 # correct ring bond data 205: ok 1104 # correct ring bond data 205: ok 1105 # correct ring bond data 205: ok 1106 # SSSR size matches reference 205: ok 1107 # correct SSSR count 205: ok 1108 # ring membership passed 205: ok 1109 # correct SSSR count 205: ok 1110 # ring membership passed 205: ok 1111 # correct SSSR count 205: ok 1112 # ring membership passed 205: ok 1113 # correct SSSR count 205: ok 1114 # ring membership passed 205: ok 1115 # correct SSSR count 205: ok 1116 # ring membership passed 205: ok 1117 # correct SSSR count 205: ok 1118 # ring membership passed 205: ok 1119 # correct SSSR count 205: ok 1120 # ring membership passed 205: ok 1121 # correct SSSR count 205: ok 1122 # ring membership passed 205: ok 1123 # correct SSSR count 205: ok 1124 # ring membership passed 205: ok 1125 # correct SSSR count 205: ok 1126 # ring membership passed 205: ok 1127 # correct SSSR count 205: ok 1128 # ring membership passed 205: ok 1129 # correct SSSR count 205: ok 1130 # ring membership passed 205: ok 1131 # correct SSSR count 205: ok 1132 # ring membership passed 205: ok 1133 # correct SSSR count 205: ok 1134 # ring membership passed 205: ok 1135 # correct SSSR count 205: ok 1136 # ring membership passed 205: ok 1137 # correct SSSR count 205: ok 1138 # ring membership passed 205: ok 1139 # correct ring bond data 205: ok 1140 # correct ring bond data 205: ok 1141 # correct ring bond data 205: ok 1142 # correct ring bond data 205: ok 1143 # correct ring bond data 205: ok 1144 # correct ring bond data 205: ok 1145 # correct ring bond data 205: ok 1146 # correct ring bond data 205: ok 1147 # correct ring bond data 205: ok 1148 # correct ring bond data 205: ok 1149 # correct ring bond data 205: ok 1150 # correct ring bond data 205: ok 1151 # correct ring bond data 205: ok 1152 # correct ring bond data 205: ok 1153 # correct ring bond data 205: ok 1154 # correct ring bond data 205: ok 1155 # correct ring bond data 205: ok 1156 # correct ring bond data 205: ok 1157 # correct ring bond data 205: ok 1158 # correct ring bond data 205: ok 1159 # SSSR size matches reference 205: ok 1160 # correct SSSR count 205: ok 1161 # ring membership passed 205: ok 1162 # correct SSSR count 205: ok 1163 # ring membership passed 205: ok 1164 # correct SSSR count 205: ok 1165 # ring membership passed 205: ok 1166 # correct SSSR count 205: ok 1167 # ring membership passed 205: ok 1168 # correct SSSR count 205: ok 1169 # ring membership passed 205: ok 1170 # correct SSSR count 205: ok 1171 # ring membership passed 205: ok 1172 # correct SSSR count 205: ok 1173 # ring membership passed 205: ok 1174 # correct SSSR count 205: ok 1175 # ring membership passed 205: ok 1176 # correct SSSR count 205: ok 1177 # ring membership passed 205: ok 1178 # correct SSSR count 205: ok 1179 # ring membership passed 205: ok 1180 # correct SSSR count 205: ok 1181 # ring membership passed 205: ok 1182 # correct SSSR count 205: ok 1183 # ring membership passed 205: ok 1184 # correct SSSR count 205: ok 1185 # ring membership passed 205: ok 1186 # correct SSSR count 205: ok 1187 # ring membership passed 205: ok 1188 # correct SSSR count 205: ok 1189 # ring membership passed 205: ok 1190 # correct SSSR count 205: ok 1191 # ring membership passed 205: ok 1192 # correct SSSR count 205: ok 1193 # ring membership passed 205: ok 1194 # correct SSSR count 205: ok 1195 # ring membership passed 205: ok 1196 # correct ring bond data 205: ok 1197 # correct ring bond data 205: ok 1198 # correct ring bond data 205: ok 1199 # correct ring bond data 205: ok 1200 # correct ring bond data 205: ok 1201 # correct ring bond data 205: ok 1202 # correct ring bond data 205: ok 1203 # correct ring bond data 205: ok 1204 # correct ring bond data 205: ok 1205 # correct ring bond data 205: ok 1206 # SSSR size matches reference 205: ok 1207 # correct SSSR count 205: ok 1208 # ring membership passed 205: ok 1209 # correct SSSR count 205: ok 1210 # ring membership passed 205: ok 1211 # correct SSSR count 205: ok 1212 # ring membership passed 205: ok 1213 # correct SSSR count 205: ok 1214 # ring membership passed 205: ok 1215 # correct SSSR count 205: ok 1216 # ring membership passed 205: ok 1217 # correct SSSR count 205: ok 1218 # ring membership passed 205: ok 1219 # correct SSSR count 205: ok 1220 # ring membership passed 205: ok 1221 # correct SSSR count 205: ok 1222 # ring membership passed 205: ok 1223 # correct SSSR count 205: ok 1224 # ring membership passed 205: ok 1225 # correct SSSR count 205: ok 1226 # ring membership passed 205: ok 1227 # correct SSSR count 205: ok 1228 # ring membership passed 205: ok 1229 # correct ring bond data 205: ok 1230 # correct ring bond data 205: ok 1231 # correct ring bond data 205: ok 1232 # correct ring bond data 205: ok 1233 # correct ring bond data 205: ok 1234 # correct ring bond data 205: ok 1235 # correct ring bond data 205: ok 1236 # correct ring bond data 205: ok 1237 # correct ring bond data 205: ok 1238 # correct ring bond data 205: ok 1239 # correct ring bond data 205: ok 1240 # correct ring bond data 205: ok 1241 # correct ring bond data 205: ok 1242 # correct ring bond data 205: ok 1243 # correct ring bond data 205: ok 1244 # correct ring bond data 205: ok 1245 # correct ring bond data 205: ok 1246 # correct ring bond data 205: ok 1247 # correct ring bond data 205: ok 1248 # correct ring bond data 205: ok 1249 # correct ring bond data 205: ok 1250 # correct ring bond data 205: ok 1251 # SSSR size matches reference 205: ok 1252 # correct SSSR count 205: ok 1253 # ring membership passed 205: ok 1254 # correct SSSR count 205: ok 1255 # ring membership passed 205: ok 1256 # correct SSSR count 205: ok 1257 # ring membership passed 205: ok 1258 # correct SSSR count 205: ok 1259 # ring membership passed 205: ok 1260 # correct SSSR count 205: ok 1261 # ring membership passed 205: ok 1262 # correct SSSR count 205: ok 1263 # ring membership passed 205: ok 1264 # correct SSSR count 205: ok 1265 # ring membership passed 205: ok 1266 # correct SSSR count 205: ok 1267 # ring membership passed 205: ok 1268 # correct SSSR count 205: ok 1269 # ring membership passed 205: ok 1270 # correct SSSR count 205: ok 1271 # ring membership passed 205: ok 1272 # correct SSSR count 205: ok 1273 # ring membership passed 205: ok 1274 # correct SSSR count 205: ok 1275 # ring membership passed 205: ok 1276 # correct SSSR count 205: ok 1277 # ring membership passed 205: ok 1278 # correct SSSR count 205: ok 1279 # ring membership passed 205: ok 1280 # correct SSSR count 205: ok 1281 # ring membership passed 205: ok 1282 # correct SSSR count 205: ok 1283 # ring membership passed 205: ok 1284 # correct SSSR count 205: ok 1285 # ring membership passed 205: ok 1286 # correct SSSR count 205: ok 1287 # ring membership passed 205: ok 1288 # correct SSSR count 205: ok 1289 # ring membership passed 205: ok 1290 # correct SSSR count 205: ok 1291 # ring membership passed 205: ok 1292 # correct ring bond data 205: ok 1293 # correct ring bond data 205: ok 1294 # correct ring bond data 205: ok 1295 # correct ring bond data 205: ok 1296 # correct ring bond data 205: ok 1297 # correct ring bond data 205: ok 1298 # correct ring bond data 205: ok 1299 # correct ring bond data 205: ok 1300 # correct ring bond data 205: ok 1301 # correct ring bond data 205: ok 1302 # correct ring bond data 205: ok 1303 # correct ring bond data 205: ok 1304 # correct ring bond data 205: ok 1305 # correct ring bond data 205: ok 1306 # SSSR size matches reference 205: ok 1307 # correct SSSR count 205: ok 1308 # ring membership passed 205: ok 1309 # correct SSSR count 205: ok 1310 # ring membership passed 205: ok 1311 # correct SSSR count 205: ok 1312 # ring membership passed 205: ok 1313 # correct SSSR count 205: ok 1314 # ring membership passed 205: ok 1315 # correct SSSR count 205: ok 1316 # ring membership passed 205: ok 1317 # correct SSSR count 205: ok 1318 # ring membership passed 205: ok 1319 # correct SSSR count 205: ok 1320 # ring membership passed 205: ok 1321 # correct SSSR count 205: ok 1322 # ring membership passed 205: ok 1323 # correct SSSR count 205: ok 1324 # ring membership passed 205: ok 1325 # correct SSSR count 205: ok 1326 # ring membership passed 205: ok 1327 # correct SSSR count 205: ok 1328 # ring membership passed 205: ok 1329 # correct SSSR count 205: ok 1330 # ring membership passed 205: ok 1331 # correct SSSR count 205: ok 1332 # ring membership passed 205: ok 1333 # correct ring bond data 205: ok 1334 # correct ring bond data 205: ok 1335 # correct ring bond data 205: ok 1336 # correct ring bond data 205: ok 1337 # correct ring bond data 205: ok 1338 # correct ring bond data 205: ok 1339 # correct ring bond data 205: ok 1340 # correct ring bond data 205: ok 1341 # correct ring bond data 205: ok 1342 # correct ring bond data 205: ok 1343 # correct ring bond data 205: ok 1344 # correct ring bond data 205: ok 1345 # correct ring bond data 205: ok 1346 # correct ring bond data 205: ok 1347 # correct ring bond data 205: ok 1348 # correct ring bond data 205: ok 1349 # correct ring bond data 205: ok 1350 # correct ring bond data 205: ok 1351 # correct ring bond data 205: ok 1352 # correct ring bond data 205: ok 1353 # correct ring bond data 205: ok 1354 # correct ring bond data 205: ok 1355 # correct ring bond data 205: ok 1356 # correct ring bond data 205: ok 1357 # SSSR size matches reference 205: ok 1358 # correct SSSR count 205: ok 1359 # ring membership passed 205: ok 1360 # correct SSSR count 205: ok 1361 # ring membership passed 205: ok 1362 # correct SSSR count 205: ok 1363 # ring membership passed 205: ok 1364 # correct SSSR count 205: ok 1365 # ring membership passed 205: ok 1366 # correct SSSR count 205: ok 1367 # ring membership passed 205: ok 1368 # correct SSSR count 205: ok 1369 # ring membership passed 205: ok 1370 # correct SSSR count 205: ok 1371 # ring membership passed 205: ok 1372 # correct SSSR count 205: ok 1373 # ring membership passed 205: ok 1374 # correct SSSR count 205: ok 1375 # ring membership passed 205: ok 1376 # correct SSSR count 205: ok 1377 # ring membership passed 205: ok 1378 # correct SSSR count 205: ok 1379 # ring membership passed 205: ok 1380 # correct SSSR count 205: ok 1381 # ring membership passed 205: ok 1382 # correct SSSR count 205: ok 1383 # ring membership passed 205: ok 1384 # correct SSSR count 205: ok 1385 # ring membership passed 205: ok 1386 # correct SSSR count 205: ok 1387 # ring membership passed 205: ok 1388 # correct SSSR count 205: ok 1389 # ring membership passed 205: ok 1390 # correct SSSR count 205: ok 1391 # ring membership passed 205: ok 1392 # correct SSSR count 205: ok 1393 # ring membership passed 205: ok 1394 # correct SSSR count 205: ok 1395 # ring membership passed 205: ok 1396 # correct SSSR count 205: ok 1397 # ring membership passed 205: ok 1398 # correct SSSR count 205: ok 1399 # ring membership passed 205: ok 1400 # correct SSSR count 205: ok 1401 # ring membership passed 205: ok 1402 # correct ring bond data 205: ok 1403 # correct ring bond data 205: ok 1404 # correct ring bond data 205: ok 1405 # correct ring bond data 205: ok 1406 # correct ring bond data 205: ok 1407 # correct ring bond data 205: ok 1408 # correct ring bond data 205: ok 1409 # correct ring bond data 205: ok 1410 # correct ring bond data 205: ok 1411 # correct ring bond data 205: ok 1412 # correct ring bond data 205: ok 1413 # correct ring bond data 205: ok 1414 # correct ring bond data 205: ok 1415 # correct ring bond data 205: ok 1416 # correct ring bond data 205: ok 1417 # correct ring bond data 205: ok 1418 # correct ring bond data 205: ok 1419 # SSSR size matches reference 205: ok 1420 # correct SSSR count 205: ok 1421 # ring membership passed 205: ok 1422 # correct SSSR count 205: ok 1423 # ring membership passed 205: ok 1424 # correct SSSR count 205: ok 1425 # ring membership passed 205: ok 1426 # correct SSSR count 205: ok 1427 # ring membership passed 205: ok 1428 # correct SSSR count 205: ok 1429 # ring membership passed 205: ok 1430 # correct SSSR count 205: ok 1431 # ring membership passed 205: ok 1432 # correct SSSR count 205: ok 1433 # ring membership passed 205: ok 1434 # correct SSSR count 205: ok 1435 # ring membership passed 205: ok 1436 # correct SSSR count 205: ok 1437 # ring membership passed 205: ok 1438 # correct SSSR count 205: ok 1439 # ring membership passed 205: ok 1440 # correct SSSR count 205: ok 1441 # ring membership passed 205: ok 1442 # correct SSSR count 205: ok 1443 # ring membership passed 205: ok 1444 # correct SSSR count 205: ok 1445 # ring membership passed 205: ok 1446 # correct SSSR count 205: ok 1447 # ring membership passed 205: ok 1448 # correct SSSR count 205: ok 1449 # ring membership passed 205: ok 1450 # correct SSSR count 205: ok 1451 # ring membership passed 205: ok 1452 # correct SSSR count 205: ok 1453 # ring membership passed 205: ok 1454 # correct ring bond data 205: ok 1455 # correct ring bond data 205: ok 1456 # correct ring bond data 205: ok 1457 # correct ring bond data 205: ok 1458 # correct ring bond data 205: ok 1459 # correct ring bond data 205: ok 1460 # correct ring bond data 205: ok 1461 # correct ring bond data 205: ok 1462 # correct ring bond data 205: ok 1463 # correct ring bond data 205: ok 1464 # correct ring bond data 205: ok 1465 # correct ring bond data 205: ok 1466 # correct ring bond data 205: ok 1467 # correct ring bond data 205: ok 1468 # correct ring bond data 205: ok 1469 # correct ring bond data 205: ok 1470 # SSSR size matches reference 205: ok 1471 # correct SSSR count 205: ok 1472 # ring membership passed 205: ok 1473 # correct SSSR count 205: ok 1474 # ring membership passed 205: ok 1475 # correct SSSR count 205: ok 1476 # ring membership passed 205: ok 1477 # correct SSSR count 205: ok 1478 # ring membership passed 205: ok 1479 # correct SSSR count 205: ok 1480 # ring membership passed 205: ok 1481 # correct SSSR count 205: ok 1482 # ring membership passed 205: ok 1483 # correct SSSR count 205: ok 1484 # ring membership passed 205: ok 1485 # correct SSSR count 205: ok 1486 # ring membership passed 205: ok 1487 # correct SSSR count 205: ok 1488 # ring membership passed 205: ok 1489 # correct SSSR count 205: ok 1490 # ring membership passed 205: ok 1491 # correct SSSR count 205: ok 1492 # ring membership passed 205: ok 1493 # correct SSSR count 205: ok 1494 # ring membership passed 205: ok 1495 # correct SSSR count 205: ok 1496 # ring membership passed 205: ok 1497 # correct SSSR count 205: ok 1498 # ring membership passed 205: ok 1499 # correct SSSR count 205: ok 1500 # ring membership passed 205: ok 1501 # correct ring bond data 205: ok 1502 # correct ring bond data 205: ok 1503 # correct ring bond data 205: ok 1504 # correct ring bond data 205: ok 1505 # correct ring bond data 205: ok 1506 # correct ring bond data 205: ok 1507 # correct ring bond data 205: ok 1508 # correct ring bond data 205: ok 1509 # correct ring bond data 205: ok 1510 # correct ring bond data 205: ok 1511 # correct ring bond data 205: ok 1512 # correct ring bond data 205: ok 1513 # correct ring bond data 205: ok 1514 # correct ring bond data 205: ok 1515 # correct ring bond data 205: ok 1516 # correct ring bond data 205: ok 1517 # correct ring bond data 205: ok 1518 # correct ring bond data 205: ok 1519 # correct ring bond data 205: ok 1520 # SSSR size matches reference 205: ok 1521 # correct SSSR count 205: ok 1522 # ring membership passed 205: ok 1523 # correct SSSR count 205: ok 1524 # ring membership passed 205: ok 1525 # correct SSSR count 205: ok 1526 # ring membership passed 205: ok 1527 # correct SSSR count 205: ok 1528 # ring membership passed 205: ok 1529 # correct SSSR count 205: ok 1530 # ring membership passed 205: ok 1531 # correct SSSR count 205: ok 1532 # ring membership passed 205: ok 1533 # correct SSSR count 205: ok 1534 # ring membership passed 205: ok 1535 # correct SSSR count 205: ok 1536 # ring membership passed 205: ok 1537 # correct SSSR count 205: ok 1538 # ring membership passed 205: ok 1539 # correct SSSR count 205: ok 1540 # ring membership passed 205: ok 1541 # correct SSSR count 205: ok 1542 # ring membership passed 205: ok 1543 # correct SSSR count 205: ok 1544 # ring membership passed 205: ok 1545 # correct SSSR count 205: ok 1546 # ring membership passed 205: ok 1547 # correct SSSR count 205: ok 1548 # ring membership passed 205: ok 1549 # correct SSSR count 205: ok 1550 # ring membership passed 205: ok 1551 # correct SSSR count 205: ok 1552 # ring membership passed 205: ok 1553 # correct SSSR count 205: ok 1554 # ring membership passed 205: ok 1555 # correct SSSR count 205: ok 1556 # ring membership passed 205: ok 1557 # correct ring bond data 205: ok 1558 # correct ring bond data 205: ok 1559 # correct ring bond data 205: ok 1560 # correct ring bond data 205: ok 1561 # correct ring bond data 205: ok 1562 # correct ring bond data 205: ok 1563 # correct ring bond data 205: ok 1564 # correct ring bond data 205: ok 1565 # correct ring bond data 205: ok 1566 # correct ring bond data 205: ok 1567 # correct ring bond data 205: ok 1568 # SSSR size matches reference 205: ok 1569 # correct SSSR count 205: ok 1570 # ring membership passed 205: ok 1571 # correct SSSR count 205: ok 1572 # ring membership passed 205: ok 1573 # correct SSSR count 205: ok 1574 # ring membership passed 205: ok 1575 # correct SSSR count 205: ok 1576 # ring membership passed 205: ok 1577 # correct SSSR count 205: ok 1578 # ring membership passed 205: ok 1579 # correct SSSR count 205: ok 1580 # ring membership passed 205: ok 1581 # correct SSSR count 205: ok 1582 # ring membership passed 205: ok 1583 # correct SSSR count 205: ok 1584 # ring membership passed 205: ok 1585 # correct SSSR count 205: ok 1586 # ring membership passed 205: ok 1587 # correct SSSR count 205: ok 1588 # ring membership passed 205: ok 1589 # correct SSSR count 205: ok 1590 # ring membership passed 205: ok 1591 # correct SSSR count 205: ok 1592 # ring membership passed 205: ok 1593 # correct ring bond data 205: ok 1594 # correct ring bond data 205: ok 1595 # correct ring bond data 205: ok 1596 # correct ring bond data 205: ok 1597 # correct ring bond data 205: ok 1598 # correct ring bond data 205: ok 1599 # correct ring bond data 205: ok 1600 # correct ring bond data 205: ok 1601 # correct ring bond data 205: ok 1602 # correct ring bond data 205: ok 1603 # correct ring bond data 205: ok 1604 # correct ring bond data 205: ok 1605 # correct ring bond data 205: ok 1606 # correct ring bond data 205: ok 1607 # correct ring bond data 205: ok 1608 # correct ring bond data 205: ok 1609 # correct ring bond data 205: ok 1610 # correct ring bond data 205: ok 1611 # correct ring bond data 205: ok 1612 # SSSR size matches reference 205: ok 1613 # correct SSSR count 205: ok 1614 # ring membership passed 205: ok 1615 # correct SSSR count 205: ok 1616 # ring membership passed 205: ok 1617 # correct SSSR count 205: ok 1618 # ring membership passed 205: ok 1619 # correct SSSR count 205: ok 1620 # ring membership passed 205: ok 1621 # correct SSSR count 205: ok 1622 # ring membership passed 205: ok 1623 # correct SSSR count 205: ok 1624 # ring membership passed 205: ok 1625 # correct SSSR count 205: ok 1626 # ring membership passed 205: ok 1627 # correct SSSR count 205: ok 1628 # ring membership passed 205: ok 1629 # correct SSSR count 205: ok 1630 # ring membership passed 205: ok 1631 # correct SSSR count 205: ok 1632 # ring membership passed 205: ok 1633 # correct SSSR count 205: ok 1634 # ring membership passed 205: ok 1635 # correct SSSR count 205: ok 1636 # ring membership passed 205: ok 1637 # correct SSSR count 205: ok 1638 # ring membership passed 205: ok 1639 # correct SSSR count 205: ok 1640 # ring membership passed 205: ok 1641 # correct SSSR count 205: ok 1642 # ring membership passed 205: ok 1643 # correct SSSR count 205: ok 1644 # ring membership passed 205: ok 1645 # correct SSSR count 205: ok 1646 # ring membership passed 205: ok 1647 # correct SSSR count 205: ok 1648 # ring membership passed 205: ok 1649 # correct SSSR count 205: ok 1650 # ring membership passed 205: ok 1651 # correct ring bond data 205: ok 1652 # correct ring bond data 205: ok 1653 # correct ring bond data 205: ok 1654 # correct ring bond data 205: ok 1655 # correct ring bond data 205: ok 1656 # correct ring bond data 205: ok 1657 # correct ring bond data 205: ok 1658 # correct ring bond data 205: ok 1659 # correct ring bond data 205: ok 1660 # correct ring bond data 205: ok 1661 # correct ring bond data 205: ok 1662 # correct ring bond data 205: ok 1663 # correct ring bond data 205: ok 1664 # correct ring bond data 205: ok 1665 # correct ring bond data 205: ok 1666 # correct ring bond data 205: ok 1667 # correct ring bond data 205: ok 1668 # correct ring bond data 205: ok 1669 # correct ring bond data 205: ok 1670 # SSSR size matches reference 205: ok 1671 # correct SSSR count 205: ok 1672 # ring membership passed 205: ok 1673 # correct SSSR count 205: ok 1674 # ring membership passed 205: ok 1675 # correct SSSR count 205: ok 1676 # ring membership passed 205: ok 1677 # correct SSSR count 205: ok 1678 # ring membership passed 205: ok 1679 # correct SSSR count 205: ok 1680 # ring membership passed 205: ok 1681 # correct SSSR count 205: ok 1682 # ring membership passed 205: ok 1683 # correct SSSR count 205: ok 1684 # ring membership passed 205: ok 1685 # correct SSSR count 205: ok 1686 # ring membership passed 205: ok 1687 # correct SSSR count 205: ok 1688 # ring membership passed 205: ok 1689 # correct SSSR count 205: ok 1690 # ring membership passed 205: ok 1691 # correct SSSR count 205: ok 1692 # ring membership passed 205: ok 1693 # correct SSSR count 205: ok 1694 # ring membership passed 205: ok 1695 # correct SSSR count 205: ok 1696 # ring membership passed 205: ok 1697 # correct SSSR count 205: ok 1698 # ring membership passed 205: ok 1699 # correct SSSR count 205: ok 1700 # ring membership passed 205: ok 1701 # correct SSSR count 205: ok 1702 # ring membership passed 205: ok 1703 # correct SSSR count 205: ok 1704 # ring membership passed 205: ok 1705 # correct SSSR count 205: ok 1706 # ring membership passed 205: ok 1707 # correct SSSR count 205: ok 1708 # ring membership passed 205: ok 1709 # correct ring bond data 205: ok 1710 # correct ring bond data 205: ok 1711 # correct ring bond data 205: ok 1712 # correct ring bond data 205: ok 1713 # correct ring bond data 205: ok 1714 # correct ring bond data 205: ok 1715 # correct ring bond data 205: ok 1716 # correct ring bond data 205: ok 1717 # correct ring bond data 205: ok 1718 # correct ring bond data 205: ok 1719 # correct ring bond data 205: ok 1720 # correct ring bond data 205: ok 1721 # correct ring bond data 205: ok 1722 # correct ring bond data 205: ok 1723 # correct ring bond data 205: ok 1724 # correct ring bond data 205: ok 1725 # correct ring bond data 205: ok 1726 # correct ring bond data 205: ok 1727 # correct ring bond data 205: ok 1728 # correct ring bond data 205: ok 1729 # correct ring bond data 205: ok 1730 # correct ring bond data 205: ok 1731 # correct ring bond data 205: ok 1732 # SSSR size matches reference 205: ok 1733 # correct SSSR count 205: ok 1734 # ring membership passed 205: ok 1735 # correct SSSR count 205: ok 1736 # ring membership passed 205: ok 1737 # correct SSSR count 205: ok 1738 # ring membership passed 205: ok 1739 # correct SSSR count 205: ok 1740 # ring membership passed 205: ok 1741 # correct SSSR count 205: ok 1742 # ring membership passed 205: ok 1743 # correct SSSR count 205: ok 1744 # ring membership passed 205: ok 1745 # correct SSSR count 205: ok 1746 # ring membership passed 205: ok 1747 # correct SSSR count 205: ok 1748 # ring membership passed 205: ok 1749 # correct SSSR count 205: ok 1750 # ring membership passed 205: ok 1751 # correct SSSR count 205: ok 1752 # ring membership passed 205: ok 1753 # correct SSSR count 205: ok 1754 # ring membership passed 205: ok 1755 # correct SSSR count 205: ok 1756 # ring membership passed 205: ok 1757 # correct SSSR count 205: ok 1758 # ring membership passed 205: ok 1759 # correct SSSR count 205: ok 1760 # ring membership passed 205: ok 1761 # correct SSSR count 205: ok 1762 # ring membership passed 205: ok 1763 # correct SSSR count 205: ok 1764 # ring membership passed 205: ok 1765 # correct SSSR count 205: ok 1766 # ring membership passed 205: ok 1767 # correct SSSR count 205: ok 1768 # ring membership passed 205: ok 1769 # correct SSSR count 205: ok 1770 # ring membership passed 205: ok 1771 # correct SSSR count 205: ok 1772 # ring membership passed 205: ok 1773 # correct SSSR count 205: ok 1774 # ring membership passed 205: ok 1775 # correct ring bond data 205: ok 1776 # correct ring bond data 205: ok 1777 # correct ring bond data 205: ok 1778 # correct ring bond data 205: ok 1779 # correct ring bond data 205: ok 1780 # correct ring bond data 205: ok 1781 # correct ring bond data 205: ok 1782 # correct ring bond data 205: ok 1783 # correct ring bond data 205: ok 1784 # correct ring bond data 205: ok 1785 # correct ring bond data 205: ok 1786 # correct ring bond data 205: ok 1787 # correct ring bond data 205: ok 1788 # correct ring bond data 205: ok 1789 # correct ring bond data 205: ok 1790 # correct ring bond data 205: ok 1791 # SSSR size matches reference 205: ok 1792 # correct SSSR count 205: ok 1793 # ring membership passed 205: ok 1794 # correct SSSR count 205: ok 1795 # ring membership passed 205: ok 1796 # correct SSSR count 205: ok 1797 # ring membership passed 205: ok 1798 # correct SSSR count 205: ok 1799 # ring membership passed 205: ok 1800 # correct SSSR count 205: ok 1801 # ring membership passed 205: ok 1802 # correct SSSR count 205: ok 1803 # ring membership passed 205: ok 1804 # correct SSSR count 205: ok 1805 # ring membership passed 205: ok 1806 # correct SSSR count 205: ok 1807 # ring membership passed 205: ok 1808 # correct SSSR count 205: ok 1809 # ring membership passed 205: ok 1810 # correct SSSR count 205: ok 1811 # ring membership passed 205: ok 1812 # correct SSSR count 205: ok 1813 # ring membership passed 205: ok 1814 # correct SSSR count 205: ok 1815 # ring membership passed 205: ok 1816 # correct SSSR count 205: ok 1817 # ring membership passed 205: ok 1818 # correct SSSR count 205: ok 1819 # ring membership passed 205: ok 1820 # correct SSSR count 205: ok 1821 # ring membership passed 205: ok 1822 # correct SSSR count 205: ok 1823 # ring membership passed 205: ok 1824 # correct ring bond data 205: ok 1825 # correct ring bond data 205: ok 1826 # correct ring bond data 205: ok 1827 # correct ring bond data 205: ok 1828 # correct ring bond data 205: ok 1829 # correct ring bond data 205: ok 1830 # correct ring bond data 205: ok 1831 # correct ring bond data 205: ok 1832 # correct ring bond data 205: ok 1833 # correct ring bond data 205: ok 1834 # correct ring bond data 205: ok 1835 # correct ring bond data 205: ok 1836 # correct ring bond data 205: ok 1837 # correct ring bond data 205: ok 1838 # correct ring bond data 205: ok 1839 # correct ring bond data 205: ok 1840 # SSSR size matches reference 205: ok 1841 # correct SSSR count 205: ok 1842 # ring membership passed 205: ok 1843 # correct SSSR count 205: ok 1844 # ring membership passed 205: ok 1845 # correct SSSR count 205: ok 1846 # ring membership passed 205: ok 1847 # correct SSSR count 205: ok 1848 # ring membership passed 205: ok 1849 # correct SSSR count 205: ok 1850 # ring membership passed 205: ok 1851 # correct SSSR count 205: ok 1852 # ring membership passed 205: ok 1853 # correct SSSR count 205: ok 1854 # ring membership passed 205: ok 1855 # correct SSSR count 205: ok 1856 # ring membership passed 205: ok 1857 # correct SSSR count 205: ok 1858 # ring membership passed 205: ok 1859 # correct SSSR count 205: ok 1860 # ring membership passed 205: ok 1861 # correct SSSR count 205: ok 1862 # ring membership passed 205: ok 1863 # correct SSSR count 205: ok 1864 # ring membership passed 205: ok 1865 # correct SSSR count 205: ok 1866 # ring membership passed 205: ok 1867 # correct SSSR count 205: ok 1868 # ring membership passed 205: ok 1869 # correct SSSR count 205: ok 1870 # ring membership passed 205: ok 1871 # correct SSSR count 205: ok 1872 # ring membership passed 205: ok 1873 # correct ring bond data 205: ok 1874 # correct ring bond data 205: ok 1875 # correct ring bond data 205: ok 1876 # correct ring bond data 205: ok 1877 # correct ring bond data 205: ok 1878 # correct ring bond data 205: ok 1879 # correct ring bond data 205: ok 1880 # correct ring bond data 205: ok 1881 # correct ring bond data 205: ok 1882 # correct ring bond data 205: ok 1883 # correct ring bond data 205: ok 1884 # correct ring bond data 205: ok 1885 # correct ring bond data 205: ok 1886 # correct ring bond data 205: ok 1887 # correct ring bond data 205: ok 1888 # correct ring bond data 205: ok 1889 # SSSR size matches reference 205: ok 1890 # correct SSSR count 205: ok 1891 # ring membership passed 205: ok 1892 # correct SSSR count 205: ok 1893 # ring membership passed 205: ok 1894 # correct SSSR count 205: ok 1895 # ring membership passed 205: ok 1896 # correct SSSR count 205: ok 1897 # ring membership passed 205: ok 1898 # correct SSSR count 205: ok 1899 # ring membership passed 205: ok 1900 # correct SSSR count 205: ok 1901 # ring membership passed 205: ok 1902 # correct SSSR count 205: ok 1903 # ring membership passed 205: ok 1904 # correct SSSR count 205: ok 1905 # ring membership passed 205: ok 1906 # correct SSSR count 205: ok 1907 # ring membership passed 205: ok 1908 # correct SSSR count 205: ok 1909 # ring membership passed 205: ok 1910 # correct SSSR count 205: ok 1911 # ring membership passed 205: ok 1912 # correct SSSR count 205: ok 1913 # ring membership passed 205: ok 1914 # correct SSSR count 205: ok 1915 # ring membership passed 205: ok 1916 # correct SSSR count 205: ok 1917 # ring membership passed 205: ok 1918 # correct SSSR count 205: ok 1919 # ring membership passed 205: ok 1920 # correct SSSR count 205: ok 1921 # ring membership passed 205: ok 1922 # correct ring bond data 205: ok 1923 # correct ring bond data 205: ok 1924 # correct ring bond data 205: ok 1925 # correct ring bond data 205: ok 1926 # correct ring bond data 205: ok 1927 # correct ring bond data 205: ok 1928 # correct ring bond data 205: ok 1929 # correct ring bond data 205: ok 1930 # correct ring bond data 205: ok 1931 # correct ring bond data 205: ok 1932 # correct ring bond data 205: ok 1933 # correct ring bond data 205: ok 1934 # correct ring bond data 205: ok 1935 # correct ring bond data 205: ok 1936 # correct ring bond data 205: ok 1937 # correct ring bond data 205: ok 1938 # SSSR size matches reference 205: ok 1939 # correct SSSR count 205: ok 1940 # ring membership passed 205: ok 1941 # correct SSSR count 205: ok 1942 # ring membership passed 205: ok 1943 # correct SSSR count 205: ok 1944 # ring membership passed 205: ok 1945 # correct SSSR count 205: ok 1946 # ring membership passed 205: ok 1947 # correct SSSR count 205: ok 1948 # ring membership passed 205: ok 1949 # correct SSSR count 205: ok 1950 # ring membership passed 205: ok 1951 # correct SSSR count 205: ok 1952 # ring membership passed 205: ok 1953 # correct SSSR count 205: ok 1954 # ring membership passed 205: ok 1955 # correct SSSR count 205: ok 1956 # ring membership passed 205: ok 1957 # correct SSSR count 205: ok 1958 # ring membership passed 205: ok 1959 # correct SSSR count 205: ok 1960 # ring membership passed 205: ok 1961 # correct SSSR count 205: ok 1962 # ring membership passed 205: ok 1963 # correct SSSR count 205: ok 1964 # ring membership passed 205: ok 1965 # correct SSSR count 205: ok 1966 # ring membership passed 205: ok 1967 # correct SSSR count 205: ok 1968 # ring membership passed 205: ok 1969 # correct SSSR count 205: ok 1970 # ring membership passed 205: ok 1971 # correct ring bond data 205: ok 1972 # correct ring bond data 205: ok 1973 # correct ring bond data 205: ok 1974 # correct ring bond data 205: ok 1975 # correct ring bond data 205: ok 1976 # correct ring bond data 205: ok 1977 # correct ring bond data 205: ok 1978 # correct ring bond data 205: ok 1979 # correct ring bond data 205: ok 1980 # correct ring bond data 205: ok 1981 # correct ring bond data 205: ok 1982 # correct ring bond data 205: ok 1983 # correct ring bond data 205: ok 1984 # correct ring bond data 205: ok 1985 # correct ring bond data 205: ok 1986 # correct ring bond data 205: ok 1987 # correct ring bond data 205: ok 1988 # correct ring bond data 205: ok 1989 # correct ring bond data 205: ok 1990 # SSSR size matches reference 205: ok 1991 # correct SSSR count 205: ok 1992 # ring membership passed 205: ok 1993 # correct SSSR count 205: ok 1994 # ring membership passed 205: ok 1995 # correct SSSR count 205: ok 1996 # ring membership passed 205: ok 1997 # correct SSSR count 205: ok 1998 # ring membership passed 205: ok 1999 # correct SSSR count 205: ok 2000 # ring membership passed 205: ok 2001 # correct SSSR count 205: ok 2002 # ring membership passed 205: ok 2003 # correct SSSR count 205: ok 2004 # ring membership passed 205: ok 2005 # correct SSSR count 205: ok 2006 # ring membership passed 205: ok 2007 # correct SSSR count 205: ok 2008 # ring membership passed 205: ok 2009 # correct SSSR count 205: ok 2010 # ring membership passed 205: ok 2011 # correct SSSR count 205: ok 2012 # ring membership passed 205: ok 2013 # correct SSSR count 205: ok 2014 # ring membership passed 205: ok 2015 # correct SSSR count 205: ok 2016 # ring membership passed 205: ok 2017 # correct SSSR count 205: ok 2018 # ring membership passed 205: ok 2019 # correct SSSR count 205: ok 2020 # ring membership passed 205: ok 2021 # correct SSSR count 205: ok 2022 # ring membership passed 205: ok 2023 # correct SSSR count 205: ok 2024 # ring membership passed 205: ok 2025 # correct SSSR count 205: ok 2026 # ring membership passed 205: ok 2027 # correct ring bond data 205: ok 2028 # correct ring bond data 205: ok 2029 # correct ring bond data 205: ok 2030 # correct ring bond data 205: ok 2031 # correct ring bond data 205: ok 2032 # correct ring bond data 205: ok 2033 # correct ring bond data 205: ok 2034 # correct ring bond data 205: ok 2035 # correct ring bond data 205: ok 2036 # correct ring bond data 205: ok 2037 # correct ring bond data 205: ok 2038 # correct ring bond data 205: ok 2039 # correct ring bond data 205: ok 2040 # correct ring bond data 205: ok 2041 # correct ring bond data 205: ok 2042 # correct ring bond data 205: ok 2043 # correct ring bond data 205: ok 2044 # correct ring bond data 205: ok 2045 # correct ring bond data 205: ok 2046 # SSSR size matches reference 205: ok 2047 # correct SSSR count 205: ok 2048 # ring membership passed 205: ok 2049 # correct SSSR count 205: ok 2050 # ring membership passed 205: ok 2051 # correct SSSR count 205: ok 2052 # ring membership passed 205: ok 2053 # correct SSSR count 205: ok 2054 # ring membership passed 205: ok 2055 # correct SSSR count 205: ok 2056 # ring membership passed 205: ok 2057 # correct SSSR count 205: ok 2058 # ring membership passed 205: ok 2059 # correct SSSR count 205: ok 2060 # ring membership passed 205: ok 2061 # correct SSSR count 205: ok 2062 # ring membership passed 205: ok 2063 # correct SSSR count 205: ok 2064 # ring membership passed 205: ok 2065 # correct SSSR count 205: ok 2066 # ring membership passed 205: ok 2067 # correct SSSR count 205: ok 2068 # ring membership passed 205: ok 2069 # correct SSSR count 205: ok 2070 # ring membership passed 205: ok 2071 # correct SSSR count 205: ok 2072 # ring membership passed 205: ok 2073 # correct SSSR count 205: ok 2074 # ring membership passed 205: ok 2075 # correct SSSR count 205: ok 2076 # ring membership passed 205: ok 2077 # correct SSSR count 205: ok 2078 # ring membership passed 205: ok 2079 # correct SSSR count 205: ok 2080 # ring membership passed 205: ok 2081 # correct ring bond data 205: ok 2082 # correct ring bond data 205: ok 2083 # correct ring bond data 205: ok 2084 # correct ring bond data 205: ok 2085 # correct ring bond data 205: ok 2086 # correct ring bond data 205: ok 2087 # correct ring bond data 205: ok 2088 # correct ring bond data 205: ok 2089 # correct ring bond data 205: ok 2090 # correct ring bond data 205: ok 2091 # correct ring bond data 205: ok 2092 # correct ring bond data 205: ok 2093 # correct ring bond data 205: ok 2094 # correct ring bond data 205: ok 2095 # correct ring bond data 205: ok 2096 # correct ring bond data 205: ok 2097 # correct ring bond data 205: ok 2098 # correct ring bond data 205: ok 2099 # correct ring bond data 205: ok 2100 # correct ring bond data 205: ok 2101 # correct ring bond data 205: ok 2102 # correct ring bond data 205: ok 2103 # correct ring bond data 205: ok 2104 # correct ring bond data 205: ok 2105 # correct ring bond data 205: ok 2106 # correct ring bond data 205: ok 2107 # correct ring bond data 205: ok 2108 # SSSR size matches reference 205: ok 2109 # correct SSSR count 205: ok 2110 # ring membership passed 205: ok 2111 # correct SSSR count 205: ok 2112 # ring membership passed 205: ok 2113 # correct SSSR count 205: ok 2114 # ring membership passed 205: ok 2115 # correct SSSR count 205: ok 2116 # ring membership passed 205: ok 2117 # correct SSSR count 205: ok 2118 # ring membership passed 205: ok 2119 # correct SSSR count 205: ok 2120 # ring membership passed 205: ok 2121 # correct SSSR count 205: ok 2122 # ring membership passed 205: ok 2123 # correct SSSR count 205: ok 2124 # ring membership passed 205: ok 2125 # correct SSSR count 205: ok 2126 # ring membership passed 205: ok 2127 # correct SSSR count 205: ok 2128 # ring membership passed 205: ok 2129 # correct SSSR count 205: ok 2130 # ring membership passed 205: ok 2131 # correct SSSR count 205: ok 2132 # ring membership passed 205: ok 2133 # correct SSSR count 205: ok 2134 # ring membership passed 205: ok 2135 # correct SSSR count 205: ok 2136 # ring membership passed 205: ok 2137 # correct SSSR count 205: ok 2138 # ring membership passed 205: ok 2139 # correct SSSR count 205: ok 2140 # ring membership passed 205: ok 2141 # correct SSSR count 205: ok 2142 # ring membership passed 205: ok 2143 # correct SSSR count 205: ok 2144 # ring membership passed 205: ok 2145 # correct SSSR count 205: ok 2146 # ring membership passed 205: ok 2147 # correct SSSR count 205: ok 2148 # ring membership passed 205: ok 2149 # correct SSSR count 205: ok 2150 # ring membership passed 205: ok 2151 # correct SSSR count 205: ok 2152 # ring membership passed 205: ok 2153 # correct SSSR count 205: ok 2154 # ring membership passed 205: ok 2155 # correct SSSR count 205: ok 2156 # ring membership passed 205: ok 2157 # correct SSSR count 205: ok 2158 # ring membership passed 205: ok 2159 # correct SSSR count 205: ok 2160 # ring membership passed 205: ok 2161 # correct ring bond data 205: ok 2162 # correct ring bond data 205: ok 2163 # correct ring bond data 205: ok 2164 # correct ring bond data 205: ok 2165 # correct ring bond data 205: ok 2166 # correct ring bond data 205: ok 2167 # correct ring bond data 205: ok 2168 # correct ring bond data 205: ok 2169 # correct ring bond data 205: ok 2170 # correct ring bond data 205: ok 2171 # correct ring bond data 205: ok 2172 # correct ring bond data 205: ok 2173 # correct ring bond data 205: ok 2174 # correct ring bond data 205: ok 2175 # correct ring bond data 205: ok 2176 # correct ring bond data 205: ok 2177 # correct ring bond data 205: ok 2178 # correct ring bond data 205: ok 2179 # correct ring bond data 205: ok 2180 # correct ring bond data 205: ok 2181 # SSSR size matches reference 205: ok 2182 # correct SSSR count 205: ok 2183 # ring membership passed 205: ok 2184 # correct SSSR count 205: ok 2185 # ring membership passed 205: ok 2186 # correct SSSR count 205: ok 2187 # ring membership passed 205: ok 2188 # correct SSSR count 205: ok 2189 # ring membership passed 205: ok 2190 # correct SSSR count 205: ok 2191 # ring membership passed 205: ok 2192 # correct SSSR count 205: ok 2193 # ring membership passed 205: ok 2194 # correct SSSR count 205: ok 2195 # ring membership passed 205: ok 2196 # correct SSSR count 205: ok 2197 # ring membership passed 205: ok 2198 # correct SSSR count 205: ok 2199 # ring membership passed 205: ok 2200 # correct SSSR count 205: ok 2201 # ring membership passed 205: ok 2202 # correct SSSR count 205: ok 2203 # ring membership passed 205: ok 2204 # correct SSSR count 205: ok 2205 # ring membership passed 205: ok 2206 # correct SSSR count 205: ok 2207 # ring membership passed 205: ok 2208 # correct SSSR count 205: ok 2209 # ring membership passed 205: ok 2210 # correct SSSR count 205: ok 2211 # ring membership passed 205: ok 2212 # correct SSSR count 205: ok 2213 # ring membership passed 205: ok 2214 # correct SSSR count 205: ok 2215 # ring membership passed 205: ok 2216 # correct SSSR count 205: ok 2217 # ring membership passed 205: ok 2218 # correct SSSR count 205: ok 2219 # ring membership passed 205: ok 2220 # correct ring bond data 205: ok 2221 # correct ring bond data 205: ok 2222 # correct ring bond data 205: ok 2223 # correct ring bond data 205: ok 2224 # correct ring bond data 205: ok 2225 # correct ring bond data 205: ok 2226 # correct ring bond data 205: ok 2227 # correct ring bond data 205: ok 2228 # correct ring bond data 205: ok 2229 # correct ring bond data 205: ok 2230 # correct ring bond data 205: ok 2231 # correct ring bond data 205: ok 2232 # correct ring bond data 205: ok 2233 # correct ring bond data 205: ok 2234 # correct ring bond data 205: ok 2235 # correct ring bond data 205: ok 2236 # correct ring bond data 205: ok 2237 # correct ring bond data 205: ok 2238 # correct ring bond data 205: ok 2239 # correct ring bond data 205: ok 2240 # SSSR size matches reference 205: ok 2241 # correct SSSR count 205: ok 2242 # ring membership passed 205: ok 2243 # correct SSSR count 205: ok 2244 # ring membership passed 205: ok 2245 # correct SSSR count 205: ok 2246 # ring membership passed 205: ok 2247 # correct SSSR count 205: ok 2248 # ring membership passed 205: ok 2249 # correct SSSR count 205: ok 2250 # ring membership passed 205: ok 2251 # correct SSSR count 205: ok 2252 # ring membership passed 205: ok 2253 # correct SSSR count 205: ok 2254 # ring membership passed 205: ok 2255 # correct SSSR count 205: ok 2256 # ring membership passed 205: ok 2257 # correct SSSR count 205: ok 2258 # ring membership passed 205: ok 2259 # correct SSSR count 205: ok 2260 # ring membership passed 205: ok 2261 # correct SSSR count 205: ok 2262 # ring membership passed 205: ok 2263 # correct SSSR count 205: ok 2264 # ring membership passed 205: ok 2265 # correct SSSR count 205: ok 2266 # ring membership passed 205: ok 2267 # correct SSSR count 205: ok 2268 # ring membership passed 205: ok 2269 # correct SSSR count 205: ok 2270 # ring membership passed 205: ok 2271 # correct SSSR count 205: ok 2272 # ring membership passed 205: ok 2273 # correct SSSR count 205: ok 2274 # ring membership passed 205: ok 2275 # correct SSSR count 205: ok 2276 # ring membership passed 205: ok 2277 # correct SSSR count 205: ok 2278 # ring membership passed 205: ok 2279 # correct ring bond data 205: ok 2280 # correct ring bond data 205: ok 2281 # correct ring bond data 205: ok 2282 # correct ring bond data 205: ok 2283 # correct ring bond data 205: ok 2284 # correct ring bond data 205: ok 2285 # correct ring bond data 205: ok 2286 # correct ring bond data 205: ok 2287 # correct ring bond data 205: ok 2288 # correct ring bond data 205: ok 2289 # correct ring bond data 205: ok 2290 # correct ring bond data 205: ok 2291 # correct ring bond data 205: ok 2292 # correct ring bond data 205: ok 2293 # correct ring bond data 205: ok 2294 # correct ring bond data 205: ok 2295 # correct ring bond data 205: ok 2296 # correct ring bond data 205: ok 2297 # correct ring bond data 205: ok 2298 # SSSR size matches reference 205: ok 2299 # correct SSSR count 205: ok 2300 # ring membership passed 205: ok 2301 # correct SSSR count 205: ok 2302 # ring membership passed 205: ok 2303 # correct SSSR count 205: ok 2304 # ring membership passed 205: ok 2305 # correct SSSR count 205: ok 2306 # ring membership passed 205: ok 2307 # correct SSSR count 205: ok 2308 # ring membership passed 205: ok 2309 # correct SSSR count 205: ok 2310 # ring membership passed 205: ok 2311 # correct SSSR count 205: ok 2312 # ring membership passed 205: ok 2313 # correct SSSR count 205: ok 2314 # ring membership passed 205: ok 2315 # correct SSSR count 205: ok 2316 # ring membership passed 205: ok 2317 # correct SSSR count 205: ok 2318 # ring membership passed 205: ok 2319 # correct SSSR count 205: ok 2320 # ring membership passed 205: ok 2321 # correct SSSR count 205: ok 2322 # ring membership passed 205: ok 2323 # correct SSSR count 205: ok 2324 # ring membership passed 205: ok 2325 # correct SSSR count 205: ok 2326 # ring membership passed 205: ok 2327 # correct SSSR count 205: ok 2328 # ring membership passed 205: ok 2329 # correct SSSR count 205: ok 2330 # ring membership passed 205: ok 2331 # correct SSSR count 205: ok 2332 # ring membership passed 205: ok 2333 # correct SSSR count 205: ok 2334 # ring membership passed 205: ok 2335 # correct ring bond data 205: ok 2336 # correct ring bond data 205: ok 2337 # correct ring bond data 205: ok 2338 # correct ring bond data 205: ok 2339 # correct ring bond data 205: ok 2340 # correct ring bond data 205: ok 2341 # correct ring bond data 205: ok 2342 # correct ring bond data 205: ok 2343 # correct ring bond data 205: ok 2344 # correct ring bond data 205: ok 2345 # correct ring bond data 205: ok 2346 # correct ring bond data 205: ok 2347 # correct ring bond data 205: ok 2348 # correct ring bond data 205: ok 2349 # correct ring bond data 205: ok 2350 # correct ring bond data 205: ok 2351 # SSSR size matches reference 205: ok 2352 # correct SSSR count 205: ok 2353 # ring membership passed 205: ok 2354 # correct SSSR count 205: ok 2355 # ring membership passed 205: ok 2356 # correct SSSR count 205: ok 2357 # ring membership passed 205: ok 2358 # correct SSSR count 205: ok 2359 # ring membership passed 205: ok 2360 # correct SSSR count 205: ok 2361 # ring membership passed 205: ok 2362 # correct SSSR count 205: ok 2363 # ring membership passed 205: ok 2364 # correct SSSR count 205: ok 2365 # ring membership passed 205: ok 2366 # correct SSSR count 205: ok 2367 # ring membership passed 205: ok 2368 # correct SSSR count 205: ok 2369 # ring membership passed 205: ok 2370 # correct SSSR count 205: ok 2371 # ring membership passed 205: ok 2372 # correct SSSR count 205: ok 2373 # ring membership passed 205: ok 2374 # correct SSSR count 205: ok 2375 # ring membership passed 205: ok 2376 # correct SSSR count 205: ok 2377 # ring membership passed 205: ok 2378 # correct SSSR count 205: ok 2379 # ring membership passed 205: ok 2380 # correct SSSR count 205: ok 2381 # ring membership passed 205: ok 2382 # correct ring bond data 205: ok 2383 # correct ring bond data 205: ok 2384 # correct ring bond data 205: ok 2385 # correct ring bond data 205: ok 2386 # correct ring bond data 205: ok 2387 # correct ring bond data 205: ok 2388 # correct ring bond data 205: ok 2389 # correct ring bond data 205: ok 2390 # correct ring bond data 205: ok 2391 # correct ring bond data 205: ok 2392 # correct ring bond data 205: ok 2393 # correct ring bond data 205: ok 2394 # correct ring bond data 205: ok 2395 # correct ring bond data 205: ok 2396 # correct ring bond data 205: ok 2397 # correct ring bond data 205: ok 2398 # SSSR size matches reference 205: ok 2399 # correct SSSR count 205: ok 2400 # ring membership passed 205: ok 2401 # correct SSSR count 205: ok 2402 # ring membership passed 205: ok 2403 # correct SSSR count 205: ok 2404 # ring membership passed 205: ok 2405 # correct SSSR count 205: ok 2406 # ring membership passed 205: ok 2407 # correct SSSR count 205: ok 2408 # ring membership passed 205: ok 2409 # correct SSSR count 205: ok 2410 # ring membership passed 205: ok 2411 # correct SSSR count 205: ok 2412 # ring membership passed 205: ok 2413 # correct SSSR count 205: ok 2414 # ring membership passed 205: ok 2415 # correct SSSR count 205: ok 2416 # ring membership passed 205: ok 2417 # correct SSSR count 205: ok 2418 # ring membership passed 205: ok 2419 # correct SSSR count 205: ok 2420 # ring membership passed 205: ok 2421 # correct SSSR count 205: ok 2422 # ring membership passed 205: ok 2423 # correct SSSR count 205: ok 2424 # ring membership passed 205: ok 2425 # correct SSSR count 205: ok 2426 # ring membership passed 205: ok 2427 # correct SSSR count 205: ok 2428 # ring membership passed 205: ok 2429 # correct ring bond data 205: ok 2430 # correct ring bond data 205: ok 2431 # correct ring bond data 205: ok 2432 # correct ring bond data 205: ok 2433 # correct ring bond data 205: ok 2434 # correct ring bond data 205: ok 2435 # correct ring bond data 205: ok 2436 # correct ring bond data 205: ok 2437 # correct ring bond data 205: ok 2438 # correct ring bond data 205: ok 2439 # correct ring bond data 205: ok 2440 # correct ring bond data 205: ok 2441 # correct ring bond data 205: ok 2442 # correct ring bond data 205: ok 2443 # correct ring bond data 205: ok 2444 # correct ring bond data 205: ok 2445 # correct ring bond data 205: ok 2446 # correct ring bond data 205: ok 2447 # correct ring bond data 205: ok 2448 # SSSR size matches reference 205: ok 2449 # correct SSSR count 205: ok 2450 # ring membership passed 205: ok 2451 # correct SSSR count 205: ok 2452 # ring membership passed 205: ok 2453 # correct SSSR count 205: ok 2454 # ring membership passed 205: ok 2455 # correct SSSR count 205: ok 2456 # ring membership passed 205: ok 2457 # correct SSSR count 205: ok 2458 # ring membership passed 205: ok 2459 # correct SSSR count 205: ok 2460 # ring membership passed 205: ok 2461 # correct SSSR count 205: ok 2462 # ring membership passed 205: ok 2463 # correct SSSR count 205: ok 2464 # ring membership passed 205: ok 2465 # correct SSSR count 205: ok 2466 # ring membership passed 205: ok 2467 # correct SSSR count 205: ok 2468 # ring membership passed 205: ok 2469 # correct SSSR count 205: ok 2470 # ring membership passed 205: ok 2471 # correct SSSR count 205: ok 2472 # ring membership passed 205: ok 2473 # correct SSSR count 205: ok 2474 # ring membership passed 205: ok 2475 # correct SSSR count 205: ok 2476 # ring membership passed 205: ok 2477 # correct SSSR count 205: ok 2478 # ring membership passed 205: ok 2479 # correct SSSR count 205: ok 2480 # ring membership passed 205: ok 2481 # correct SSSR count 205: ok 2482 # ring membership passed 205: ok 2483 # correct SSSR count 205: ok 2484 # ring membership passed 205: ok 2485 # correct ring bond data 205: ok 2486 # correct ring bond data 205: ok 2487 # correct ring bond data 205: ok 2488 # correct ring bond data 205: ok 2489 # correct ring bond data 205: ok 2490 # correct ring bond data 205: ok 2491 # correct ring bond data 205: ok 2492 # correct ring bond data 205: ok 2493 # correct ring bond data 205: ok 2494 # correct ring bond data 205: ok 2495 # correct ring bond data 205: ok 2496 # correct ring bond data 205: ok 2497 # correct ring bond data 205: ok 2498 # correct ring bond data 205: ok 2499 # correct ring bond data 205: ok 2500 # correct ring bond data 205: ok 2501 # correct ring bond data 205: ok 2502 # correct ring bond data 205: ok 2503 # correct ring bond data 205: ok 2504 # correct ring bond data 205: ok 2505 # SSSR size matches reference 205: ok 2506 # correct SSSR count 205: ok 2507 # ring membership passed 205: ok 2508 # correct SSSR count 205: ok 2509 # ring membership passed 205: ok 2510 # correct SSSR count 205: ok 2511 # ring membership passed 205: ok 2512 # correct SSSR count 205: ok 2513 # ring membership passed 205: ok 2514 # correct SSSR count 205: ok 2515 # ring membership passed 205: ok 2516 # correct SSSR count 205: ok 2517 # ring membership passed 205: ok 2518 # correct SSSR count 205: ok 2519 # ring membership passed 205: ok 2520 # correct SSSR count 205: ok 2521 # ring membership passed 205: ok 2522 # correct SSSR count 205: ok 2523 # ring membership passed 205: ok 2524 # correct SSSR count 205: ok 2525 # ring membership passed 205: ok 2526 # correct SSSR count 205: ok 2527 # ring membership passed 205: ok 2528 # correct SSSR count 205: ok 2529 # ring membership passed 205: ok 2530 # correct SSSR count 205: ok 2531 # ring membership passed 205: ok 2532 # correct SSSR count 205: ok 2533 # ring membership passed 205: ok 2534 # correct SSSR count 205: ok 2535 # ring membership passed 205: ok 2536 # correct SSSR count 205: ok 2537 # ring membership passed 205: ok 2538 # correct SSSR count 205: ok 2539 # ring membership passed 205: ok 2540 # correct SSSR count 205: ok 2541 # ring membership passed 205: ok 2542 # correct SSSR count 205: ok 2543 # ring membership passed 205: ok 2544 # correct SSSR count 205: ok 2545 # ring membership passed 205: ok 2546 # correct ring bond data 205: ok 2547 # correct ring bond data 205: ok 2548 # correct ring bond data 205: ok 2549 # correct ring bond data 205: ok 2550 # correct ring bond data 205: ok 2551 # correct ring bond data 205: ok 2552 # correct ring bond data 205: ok 2553 # correct ring bond data 205: ok 2554 # correct ring bond data 205: ok 2555 # correct ring bond data 205: ok 2556 # correct ring bond data 205: ok 2557 # correct ring bond data 205: ok 2558 # correct ring bond data 205: ok 2559 # correct ring bond data 205: ok 2560 # correct ring bond data 205: ok 2561 # SSSR size matches reference 205: ok 2562 # correct SSSR count 205: ok 2563 # ring membership passed 205: ok 2564 # correct SSSR count 205: ok 2565 # ring membership passed 205: ok 2566 # correct SSSR count 205: ok 2567 # ring membership passed 205: ok 2568 # correct SSSR count 205: ok 2569 # ring membership passed 205: ok 2570 # correct SSSR count 205: ok 2571 # ring membership passed 205: ok 2572 # correct SSSR count 205: ok 2573 # ring membership passed 205: ok 2574 # correct SSSR count 205: ok 2575 # ring membership passed 205: ok 2576 # correct SSSR count 205: ok 2577 # ring membership passed 205: ok 2578 # correct SSSR count 205: ok 2579 # ring membership passed 205: ok 2580 # correct SSSR count 205: ok 2581 # ring membership passed 205: ok 2582 # correct SSSR count 205: ok 2583 # ring membership passed 205: ok 2584 # correct SSSR count 205: ok 2585 # ring membership passed 205: ok 2586 # correct SSSR count 205: ok 2587 # ring membership passed 205: ok 2588 # correct SSSR count 205: ok 2589 # ring membership passed 205: ok 2590 # correct ring bond data 205: ok 2591 # correct ring bond data 205: ok 2592 # correct ring bond data 205: ok 2593 # correct ring bond data 205: ok 2594 # correct ring bond data 205: ok 2595 # correct ring bond data 205: ok 2596 # correct ring bond data 205: ok 2597 # correct ring bond data 205: ok 2598 # correct ring bond data 205: ok 2599 # correct ring bond data 205: ok 2600 # correct ring bond data 205: ok 2601 # correct ring bond data 205: ok 2602 # correct ring bond data 205: ok 2603 # correct ring bond data 205: ok 2604 # correct ring bond data 205: ok 2605 # correct ring bond data 205: ok 2606 # correct ring bond data 205: ok 2607 # correct ring bond data 205: ok 2608 # correct ring bond data 205: ok 2609 # correct ring bond data 205: ok 2610 # correct ring bond data 205: ok 2611 # correct ring bond data 205: ok 2612 # SSSR size matches reference 205: ok 2613 # correct SSSR count 205: ok 2614 # ring membership passed 205: ok 2615 # correct SSSR count 205: ok 2616 # ring membership passed 205: ok 2617 # correct SSSR count 205: ok 2618 # ring membership passed 205: ok 2619 # correct SSSR count 205: ok 2620 # ring membership passed 205: ok 2621 # correct SSSR count 205: ok 2622 # ring membership passed 205: ok 2623 # correct SSSR count 205: ok 2624 # ring membership passed 205: ok 2625 # correct SSSR count 205: ok 2626 # ring membership passed 205: ok 2627 # correct SSSR count 205: ok 2628 # ring membership passed 205: ok 2629 # correct SSSR count 205: ok 2630 # ring membership passed 205: ok 2631 # correct SSSR count 205: ok 2632 # ring membership passed 205: ok 2633 # correct SSSR count 205: ok 2634 # ring membership passed 205: ok 2635 # correct SSSR count 205: ok 2636 # ring membership passed 205: ok 2637 # correct SSSR count 205: ok 2638 # ring membership passed 205: ok 2639 # correct SSSR count 205: ok 2640 # ring membership passed 205: ok 2641 # correct SSSR count 205: ok 2642 # ring membership passed 205: ok 2643 # correct SSSR count 205: ok 2644 # ring membership passed 205: ok 2645 # correct SSSR count 205: ok 2646 # ring membership passed 205: ok 2647 # correct SSSR count 205: ok 2648 # ring membership passed 205: ok 2649 # correct SSSR count 205: ok 2650 # ring membership passed 205: ok 2651 # correct SSSR count 205: ok 2652 # ring membership passed 205: ok 2653 # correct ring bond data 205: ok 2654 # correct ring bond data 205: ok 2655 # correct ring bond data 205: ok 2656 # correct ring bond data 205: ok 2657 # correct ring bond data 205: ok 2658 # correct ring bond data 205: ok 2659 # correct ring bond data 205: ok 2660 # correct ring bond data 205: ok 2661 # correct ring bond data 205: ok 2662 # correct ring bond data 205: ok 2663 # correct ring bond data 205: ok 2664 # correct ring bond data 205: ok 2665 # correct ring bond data 205: ok 2666 # correct ring bond data 205: ok 2667 # correct ring bond data 205: ok 2668 # correct ring bond data 205: ok 2669 # correct ring bond data 205: ok 2670 # correct ring bond data 205: ok 2671 # correct ring bond data 205: ok 2672 # correct ring bond data 205: ok 2673 # correct ring bond data 205: ok 2674 # correct ring bond data 205: ok 2675 # SSSR size matches reference 205: ok 2676 # correct SSSR count 205: ok 2677 # ring membership passed 205: ok 2678 # correct SSSR count 205: ok 2679 # ring membership passed 205: ok 2680 # correct SSSR count 205: ok 2681 # ring membership passed 205: ok 2682 # correct SSSR count 205: ok 2683 # ring membership passed 205: ok 2684 # correct SSSR count 205: ok 2685 # ring membership passed 205: ok 2686 # correct SSSR count 205: ok 2687 # ring membership passed 205: ok 2688 # correct SSSR count 205: ok 2689 # ring membership passed 205: ok 2690 # correct SSSR count 205: ok 2691 # ring membership passed 205: ok 2692 # correct SSSR count 205: ok 2693 # ring membership passed 205: ok 2694 # correct SSSR count 205: ok 2695 # ring membership passed 205: ok 2696 # correct SSSR count 205: ok 2697 # ring membership passed 205: ok 2698 # correct SSSR count 205: ok 2699 # ring membership passed 205: ok 2700 # correct SSSR count 205: ok 2701 # ring membership passed 205: ok 2702 # correct SSSR count 205: ok 2703 # ring membership passed 205: ok 2704 # correct SSSR count 205: ok 2705 # ring membership passed 205: ok 2706 # correct SSSR count 205: ok 2707 # ring membership passed 205: ok 2708 # correct SSSR count 205: ok 2709 # ring membership passed 205: ok 2710 # correct SSSR count 205: ok 2711 # ring membership passed 205: ok 2712 # correct SSSR count 205: ok 2713 # ring membership passed 205: ok 2714 # correct SSSR count 205: ok 2715 # ring membership passed 205: ok 2716 # correct ring bond data 205: ok 2717 # correct ring bond data 205: ok 2718 # correct ring bond data 205: ok 2719 # correct ring bond data 205: ok 2720 # correct ring bond data 205: ok 2721 # correct ring bond data 205: ok 2722 # correct ring bond data 205: ok 2723 # correct ring bond data 205: ok 2724 # correct ring bond data 205: ok 2725 # correct ring bond data 205: ok 2726 # correct ring bond data 205: ok 2727 # correct ring bond data 205: ok 2728 # correct ring bond data 205: ok 2729 # correct ring bond data 205: ok 2730 # correct ring bond data 205: ok 2731 # correct ring bond data 205: ok 2732 # SSSR size matches reference 205: ok 2733 # correct SSSR count 205: ok 2734 # ring membership passed 205: ok 2735 # correct SSSR count 205: ok 2736 # ring membership passed 205: ok 2737 # correct SSSR count 205: ok 2738 # ring membership passed 205: ok 2739 # correct SSSR count 205: ok 2740 # ring membership passed 205: ok 2741 # correct SSSR count 205: ok 2742 # ring membership passed 205: ok 2743 # correct SSSR count 205: ok 2744 # ring membership passed 205: ok 2745 # correct SSSR count 205: ok 2746 # ring membership passed 205: ok 2747 # correct SSSR count 205: ok 2748 # ring membership passed 205: ok 2749 # correct SSSR count 205: ok 2750 # ring membership passed 205: ok 2751 # correct SSSR count 205: ok 2752 # ring membership passed 205: ok 2753 # correct SSSR count 205: ok 2754 # ring membership passed 205: ok 2755 # correct SSSR count 205: ok 2756 # ring membership passed 205: ok 2757 # correct SSSR count 205: ok 2758 # ring membership passed 205: ok 2759 # correct SSSR count 205: ok 2760 # ring membership passed 205: ok 2761 # correct SSSR count 205: ok 2762 # ring membership passed 205: ok 2763 # correct ring bond data 205: ok 2764 # correct ring bond data 205: ok 2765 # correct ring bond data 205: ok 2766 # correct ring bond data 205: ok 2767 # correct ring bond data 205: ok 2768 # correct ring bond data 205: ok 2769 # correct ring bond data 205: ok 2770 # correct ring bond data 205: ok 2771 # correct ring bond data 205: ok 2772 # correct ring bond data 205: ok 2773 # correct ring bond data 205: ok 2774 # correct ring bond data 205: ok 2775 # correct ring bond data 205: ok 2776 # correct ring bond data 205: ok 2777 # correct ring bond data 205: ok 2778 # correct ring bond data 205: ok 2779 # correct ring bond data 205: ok 2780 # correct ring bond data 205: ok 2781 # correct ring bond data 205: ok 2782 # correct ring bond data 205: ok 2783 # SSSR size matches reference 205: ok 2784 # correct SSSR count 205: ok 2785 # ring membership passed 205: ok 2786 # correct SSSR count 205: ok 2787 # ring membership passed 205: ok 2788 # correct SSSR count 205: ok 2789 # ring membership passed 205: ok 2790 # correct SSSR count 205: ok 2791 # ring membership passed 205: ok 2792 # correct SSSR count 205: ok 2793 # ring membership passed 205: ok 2794 # correct SSSR count 205: ok 2795 # ring membership passed 205: ok 2796 # correct SSSR count 205: ok 2797 # ring membership passed 205: ok 2798 # correct SSSR count 205: ok 2799 # ring membership passed 205: ok 2800 # correct SSSR count 205: ok 2801 # ring membership passed 205: ok 2802 # correct SSSR count 205: ok 2803 # ring membership passed 205: ok 2804 # correct SSSR count 205: ok 2805 # ring membership passed 205: ok 2806 # correct SSSR count 205: ok 2807 # ring membership passed 205: ok 2808 # correct SSSR count 205: ok 2809 # ring membership passed 205: ok 2810 # correct SSSR count 205: ok 2811 # ring membership passed 205: ok 2812 # correct SSSR count 205: ok 2813 # ring membership passed 205: ok 2814 # correct SSSR count 205: ok 2815 # ring membership passed 205: ok 2816 # correct SSSR count 205: ok 2817 # ring membership passed 205: ok 2818 # correct SSSR count 205: ok 2819 # ring membership passed 205: ok 2820 # correct SSSR count 205: ok 2821 # ring membership passed 205: ok 2822 # correct SSSR count 205: ok 2823 # ring membership passed 205: ok 2824 # correct ring bond data 205: ok 2825 # correct ring bond data 205: ok 2826 # correct ring bond data 205: ok 2827 # correct ring bond data 205: ok 2828 # correct ring bond data 205: ok 2829 # correct ring bond data 205: ok 2830 # correct ring bond data 205: ok 2831 # correct ring bond data 205: ok 2832 # correct ring bond data 205: ok 2833 # correct ring bond data 205: ok 2834 # correct ring bond data 205: ok 2835 # correct ring bond data 205: ok 2836 # correct ring bond data 205: ok 2837 # correct ring bond data 205: ok 2838 # correct ring bond data 205: ok 2839 # correct ring bond data 205: ok 2840 # correct ring bond data 205: ok 2841 # correct ring bond data 205: ok 2842 # correct ring bond data 205: ok 2843 # correct ring bond data 205: ok 2844 # correct ring bond data 205: ok 2845 # correct ring bond data 205: ok 2846 # correct ring bond data 205: ok 2847 # correct ring bond data 205: ok 2848 # SSSR size matches reference 205: ok 2849 # correct SSSR count 205: ok 2850 # ring membership passed 205: ok 2851 # correct SSSR count 205: ok 2852 # ring membership passed 205: ok 2853 # correct SSSR count 205: ok 2854 # ring membership passed 205: ok 2855 # correct SSSR count 205: ok 2856 # ring membership passed 205: ok 2857 # correct SSSR count 205: ok 2858 # ring membership passed 205: ok 2859 # correct SSSR count 205: ok 2860 # ring membership passed 205: ok 2861 # correct SSSR count 205: ok 2862 # ring membership passed 205: ok 2863 # correct SSSR count 205: ok 2864 # ring membership passed 205: ok 2865 # correct SSSR count 205: ok 2866 # ring membership passed 205: ok 2867 # correct SSSR count 205: ok 2868 # ring membership passed 205: ok 2869 # correct SSSR count 205: ok 2870 # ring membership passed 205: ok 2871 # correct SSSR count 205: ok 2872 # ring membership passed 205: ok 2873 # correct SSSR count 205: ok 2874 # ring membership passed 205: ok 2875 # correct SSSR count 205: ok 2876 # ring membership passed 205: ok 2877 # correct SSSR count 205: ok 2878 # ring membership passed 205: ok 2879 # correct SSSR count 205: ok 2880 # ring membership passed 205: ok 2881 # correct SSSR count 205: ok 2882 # ring membership passed 205: ok 2883 # correct SSSR count 205: ok 2884 # ring membership passed 205: ok 2885 # correct SSSR count 205: ok 2886 # ring membership passed 205: ok 2887 # correct SSSR count 205: ok 2888 # ring membership passed 205: ok 2889 # correct SSSR count 205: ok 2890 # ring membership passed 205: ok 2891 # correct ring bond data 205: ok 2892 # correct ring bond data 205: ok 2893 # correct ring bond data 205: ok 2894 # correct ring bond data 205: ok 2895 # correct ring bond data 205: ok 2896 # correct ring bond data 205: ok 2897 # correct ring bond data 205: ok 2898 # correct ring bond data 205: ok 2899 # correct ring bond data 205: ok 2900 # correct ring bond data 205: ok 2901 # correct ring bond data 205: ok 2902 # correct ring bond data 205: ok 2903 # correct ring bond data 205: ok 2904 # correct ring bond data 205: ok 2905 # correct ring bond data 205: ok 2906 # correct ring bond data 205: ok 2907 # correct ring bond data 205: ok 2908 # correct ring bond data 205: ok 2909 # correct ring bond data 205: ok 2910 # correct ring bond data 205: ok 2911 # correct ring bond data 205: ok 2912 # correct ring bond data 205: ok 2913 # correct ring bond data 205: ok 2914 # correct ring bond data 205: ok 2915 # correct ring bond data 205: ok 2916 # correct ring bond data 205: ok 2917 # correct ring bond data 205: ok 2918 # correct ring bond data 205: ok 2919 # correct ring bond data 205: ok 2920 # correct ring bond data 205: ok 2921 # correct ring bond data 205: ok 2922 # SSSR size matches reference 205: ok 2923 # correct SSSR count 205: ok 2924 # ring membership passed 205: ok 2925 # correct SSSR count 205: ok 2926 # ring membership passed 205: ok 2927 # correct SSSR count 205: ok 2928 # ring membership passed 205: ok 2929 # correct SSSR count 205: ok 2930 # ring membership passed 205: ok 2931 # correct SSSR count 205: ok 2932 # ring membership passed 205: ok 2933 # correct SSSR count 205: ok 2934 # ring membership passed 205: ok 2935 # correct SSSR count 205: ok 2936 # ring membership passed 205: ok 2937 # correct SSSR count 205: ok 2938 # ring membership passed 205: ok 2939 # correct SSSR count 205: ok 2940 # ring membership passed 205: ok 2941 # correct SSSR count 205: ok 2942 # ring membership passed 205: ok 2943 # correct SSSR count 205: ok 2944 # ring membership passed 205: ok 2945 # correct SSSR count 205: ok 2946 # ring membership passed 205: ok 2947 # correct SSSR count 205: ok 2948 # ring membership passed 205: ok 2949 # correct SSSR count 205: ok 2950 # ring membership passed 205: ok 2951 # correct SSSR count 205: ok 2952 # ring membership passed 205: ok 2953 # correct SSSR count 205: ok 2954 # ring membership passed 205: ok 2955 # correct SSSR count 205: ok 2956 # ring membership passed 205: ok 2957 # correct SSSR count 205: ok 2958 # ring membership passed 205: ok 2959 # correct SSSR count 205: ok 2960 # ring membership passed 205: ok 2961 # correct SSSR count 205: ok 2962 # ring membership passed 205: ok 2963 # correct SSSR count 205: ok 2964 # ring membership passed 205: ok 2965 # correct SSSR count 205: ok 2966 # ring membership passed 205: ok 2967 # correct SSSR count 205: ok 2968 # ring membership passed 205: ok 2969 # correct SSSR count 205: ok 2970 # ring membership passed 205: ok 2971 # correct SSSR count 205: ok 2972 # ring membership passed 205: ok 2973 # correct SSSR count 205: ok 2974 # ring membership passed 205: ok 2975 # correct SSSR count 205: ok 2976 # ring membership passed 205: ok 2977 # correct ring bond data 205: ok 2978 # correct ring bond data 205: ok 2979 # correct ring bond data 205: ok 2980 # correct ring bond data 205: ok 2981 # correct ring bond data 205: ok 2982 # correct ring bond data 205: ok 2983 # correct ring bond data 205: ok 2984 # correct ring bond data 205: ok 2985 # correct ring bond data 205: ok 2986 # correct ring bond data 205: ok 2987 # correct ring bond data 205: ok 2988 # correct ring bond data 205: ok 2989 # correct ring bond data 205: ok 2990 # correct ring bond data 205: ok 2991 # correct ring bond data 205: ok 2992 # SSSR size matches reference 205: ok 2993 # correct SSSR count 205: ok 2994 # ring membership passed 205: ok 2995 # correct SSSR count 205: ok 2996 # ring membership passed 205: ok 2997 # correct SSSR count 205: ok 2998 # ring membership passed 205: ok 2999 # correct SSSR count 205: ok 3000 # ring membership passed 205: ok 3001 # correct SSSR count 205: ok 3002 # ring membership passed 205: ok 3003 # correct SSSR count 205: ok 3004 # ring membership passed 205: ok 3005 # correct SSSR count 205: ok 3006 # ring membership passed 205: ok 3007 # correct SSSR count 205: ok 3008 # ring membership passed 205: ok 3009 # correct SSSR count 205: ok 3010 # ring membership passed 205: ok 3011 # correct SSSR count 205: ok 3012 # ring membership passed 205: ok 3013 # correct SSSR count 205: ok 3014 # ring membership passed 205: ok 3015 # correct SSSR count 205: ok 3016 # ring membership passed 205: ok 3017 # correct SSSR count 205: ok 3018 # ring membership passed 205: ok 3019 # correct SSSR count 205: ok 3020 # ring membership passed 205: ok 3021 # correct ring bond data 205: ok 3022 # correct ring bond data 205: ok 3023 # correct ring bond data 205: ok 3024 # correct ring bond data 205: ok 3025 # correct ring bond data 205: ok 3026 # correct ring bond data 205: ok 3027 # correct ring bond data 205: ok 3028 # correct ring bond data 205: ok 3029 # correct ring bond data 205: ok 3030 # correct ring bond data 205: ok 3031 # correct ring bond data 205: ok 3032 # correct ring bond data 205: ok 3033 # correct ring bond data 205: ok 3034 # correct ring bond data 205: ok 3035 # correct ring bond data 205: ok 3036 # correct ring bond data 205: ok 3037 # correct ring bond data 205: ok 3038 # correct ring bond data 205: ok 3039 # correct ring bond data 205: ok 3040 # correct ring bond data 205: ok 3041 # SSSR size matches reference 205: ok 3042 # correct SSSR count 205: ok 3043 # ring membership passed 205: ok 3044 # correct SSSR count 205: ok 3045 # ring membership passed 205: ok 3046 # correct SSSR count 205: ok 3047 # ring membership passed 205: ok 3048 # correct SSSR count 205: ok 3049 # ring membership passed 205: ok 3050 # correct SSSR count 205: ok 3051 # ring membership passed 205: ok 3052 # correct SSSR count 205: ok 3053 # ring membership passed 205: ok 3054 # correct SSSR count 205: ok 3055 # ring membership passed 205: ok 3056 # correct SSSR count 205: ok 3057 # ring membership passed 205: ok 3058 # correct SSSR count 205: ok 3059 # ring membership passed 205: ok 3060 # correct SSSR count 205: ok 3061 # ring membership passed 205: ok 3062 # correct SSSR count 205: ok 3063 # ring membership passed 205: ok 3064 # correct SSSR count 205: ok 3065 # ring membership passed 205: ok 3066 # correct SSSR count 205: ok 3067 # ring membership passed 205: ok 3068 # correct SSSR count 205: ok 3069 # ring membership passed 205: ok 3070 # correct SSSR count 205: ok 3071 # ring membership passed 205: ok 3072 # correct SSSR count 205: ok 3073 # ring membership passed 205: ok 3074 # correct SSSR count 205: ok 3075 # ring membership passed 205: ok 3076 # correct SSSR count 205: ok 3077 # ring membership passed 205: ok 3078 # correct SSSR count 205: ok 3079 # ring membership passed 205: ok 3080 # correct ring bond data 205: ok 3081 # correct ring bond data 205: ok 3082 # correct ring bond data 205: ok 3083 # correct ring bond data 205: ok 3084 # correct ring bond data 205: ok 3085 # correct ring bond data 205: ok 3086 # correct ring bond data 205: ok 3087 # correct ring bond data 205: ok 3088 # correct ring bond data 205: ok 3089 # correct ring bond data 205: ok 3090 # correct ring bond data 205: ok 3091 # correct ring bond data 205: ok 3092 # correct ring bond data 205: ok 3093 # correct ring bond data 205: ok 3094 # correct ring bond data 205: ok 3095 # correct ring bond data 205: ok 3096 # correct ring bond data 205: ok 3097 # correct ring bond data 205: ok 3098 # correct ring bond data 205: ok 3099 # correct ring bond data 205: ok 3100 # correct ring bond data 205: ok 3101 # SSSR size matches reference 205: ok 3102 # correct SSSR count 205: ok 3103 # ring membership passed 205: ok 3104 # correct SSSR count 205: ok 3105 # ring membership passed 205: ok 3106 # correct SSSR count 205: ok 3107 # ring membership passed 205: ok 3108 # correct SSSR count 205: ok 3109 # ring membership passed 205: ok 3110 # correct SSSR count 205: ok 3111 # ring membership passed 205: ok 3112 # correct SSSR count 205: ok 3113 # ring membership passed 205: ok 3114 # correct SSSR count 205: ok 3115 # ring membership passed 205: ok 3116 # correct SSSR count 205: ok 3117 # ring membership passed 205: ok 3118 # correct SSSR count 205: ok 3119 # ring membership passed 205: ok 3120 # correct SSSR count 205: ok 3121 # ring membership passed 205: ok 3122 # correct SSSR count 205: ok 3123 # ring membership passed 205: ok 3124 # correct SSSR count 205: ok 3125 # ring membership passed 205: ok 3126 # correct SSSR count 205: ok 3127 # ring membership passed 205: ok 3128 # correct SSSR count 205: ok 3129 # ring membership passed 205: ok 3130 # correct SSSR count 205: ok 3131 # ring membership passed 205: ok 3132 # correct SSSR count 205: ok 3133 # ring membership passed 205: ok 3134 # correct SSSR count 205: ok 3135 # ring membership passed 205: ok 3136 # correct SSSR count 205: ok 3137 # ring membership passed 205: ok 3138 # correct SSSR count 205: ok 3139 # ring membership passed 205: ok 3140 # correct SSSR count 205: ok 3141 # ring membership passed 205: ok 3142 # correct ring bond data 205: ok 3143 # correct ring bond data 205: ok 3144 # correct ring bond data 205: ok 3145 # correct ring bond data 205: ok 3146 # correct ring bond data 205: ok 3147 # correct ring bond data 205: ok 3148 # correct ring bond data 205: ok 3149 # correct ring bond data 205: ok 3150 # correct ring bond data 205: ok 3151 # correct ring bond data 205: ok 3152 # correct ring bond data 205: ok 3153 # correct ring bond data 205: ok 3154 # correct ring bond data 205: ok 3155 # correct ring bond data 205: ok 3156 # correct ring bond data 205: ok 3157 # correct ring bond data 205: ok 3158 # correct ring bond data 205: ok 3159 # correct ring bond data 205: ok 3160 # correct ring bond data 205: ok 3161 # correct ring bond data 205: ok 3162 # correct ring bond data 205: ok 3163 # correct ring bond data 205: ok 3164 # SSSR size matches reference 205: ok 3165 # correct SSSR count 205: ok 3166 # ring membership passed 205: ok 3167 # correct SSSR count 205: ok 3168 # ring membership passed 205: ok 3169 # correct SSSR count 205: ok 3170 # ring membership passed 205: ok 3171 # correct SSSR count 205: ok 3172 # ring membership passed 205: ok 3173 # correct SSSR count 205: ok 3174 # ring membership passed 205: ok 3175 # correct SSSR count 205: ok 3176 # ring membership passed 205: ok 3177 # correct SSSR count 205: ok 3178 # ring membership passed 205: ok 3179 # correct SSSR count 205: ok 3180 # ring membership passed 205: ok 3181 # correct SSSR count 205: ok 3182 # ring membership passed 205: ok 3183 # correct SSSR count 205: ok 3184 # ring membership passed 205: ok 3185 # correct SSSR count 205: ok 3186 # ring membership passed 205: ok 3187 # correct SSSR count 205: ok 3188 # ring membership passed 205: ok 3189 # correct SSSR count 205: ok 3190 # ring membership passed 205: ok 3191 # correct SSSR count 205: ok 3192 # ring membership passed 205: ok 3193 # correct SSSR count 205: ok 3194 # ring membership passed 205: ok 3195 # correct SSSR count 205: ok 3196 # ring membership passed 205: ok 3197 # correct SSSR count 205: ok 3198 # ring membership passed 205: ok 3199 # correct SSSR count 205: ok 3200 # ring membership passed 205: ok 3201 # correct SSSR count 205: ok 3202 # ring membership passed 205: ok 3203 # correct SSSR count 205: ok 3204 # ring membership passed 205: ok 3205 # correct SSSR count 205: ok 3206 # ring membership passed 205: ok 3207 # correct SSSR count 205: ok 3208 # ring membership passed 205: ok 3209 # correct ring bond data 205: ok 3210 # correct ring bond data 205: ok 3211 # correct ring bond data 205: ok 3212 # correct ring bond data 205: ok 3213 # correct ring bond data 205: ok 3214 # correct ring bond data 205: ok 3215 # correct ring bond data 205: ok 3216 # correct ring bond data 205: ok 3217 # correct ring bond data 205: ok 3218 # correct ring bond data 205: ok 3219 # correct ring bond data 205: ok 3220 # correct ring bond data 205: ok 3221 # correct ring bond data 205: ok 3222 # correct ring bond data 205: ok 3223 # correct ring bond data 205: ok 3224 # correct ring bond data 205: ok 3225 # correct ring bond data 205: ok 3226 # correct ring bond data 205: ok 3227 # correct ring bond data 205: ok 3228 # correct ring bond data 205: ok 3229 # SSSR size matches reference 205: ok 3230 # correct SSSR count 205: ok 3231 # ring membership passed 205: ok 3232 # correct SSSR count 205: ok 3233 # ring membership passed 205: ok 3234 # correct SSSR count 205: ok 3235 # ring membership passed 205: ok 3236 # correct SSSR count 205: ok 3237 # ring membership passed 205: ok 3238 # correct SSSR count 205: ok 3239 # ring membership passed 205: ok 3240 # correct SSSR count 205: ok 3241 # ring membership passed 205: ok 3242 # correct SSSR count 205: ok 3243 # ring membership passed 205: ok 3244 # correct SSSR count 205: ok 3245 # ring membership passed 205: ok 3246 # correct SSSR count 205: ok 3247 # ring membership passed 205: ok 3248 # correct SSSR count 205: ok 3249 # ring membership passed 205: ok 3250 # correct SSSR count 205: ok 3251 # ring membership passed 205: ok 3252 # correct SSSR count 205: ok 3253 # ring membership passed 205: ok 3254 # correct SSSR count 205: ok 3255 # ring membership passed 205: ok 3256 # correct SSSR count 205: ok 3257 # ring membership passed 205: ok 3258 # correct SSSR count 205: ok 3259 # ring membership passed 205: ok 3260 # correct SSSR count 205: ok 3261 # ring membership passed 205: ok 3262 # correct SSSR count 205: ok 3263 # ring membership passed 205: ok 3264 # correct SSSR count 205: ok 3265 # ring membership passed 205: ok 3266 # correct SSSR count 205: ok 3267 # ring membership passed 205: ok 3268 # correct ring bond data 205: ok 3269 # correct ring bond data 205: ok 3270 # correct ring bond data 205: ok 3271 # correct ring bond data 205: ok 3272 # correct ring bond data 205: ok 3273 # correct ring bond data 205: ok 3274 # correct ring bond data 205: ok 3275 # correct ring bond data 205: ok 3276 # correct ring bond data 205: ok 3277 # correct ring bond data 205: ok 3278 # correct ring bond data 205: ok 3279 # correct ring bond data 205: ok 3280 # correct ring bond data 205: ok 3281 # correct ring bond data 205: ok 3282 # correct ring bond data 205: ok 3283 # correct ring bond data 205: ok 3284 # correct ring bond data 205: ok 3285 # correct ring bond data 205: ok 3286 # correct ring bond data 205: ok 3287 # correct ring bond data 205: ok 3288 # correct ring bond data 205: ok 3289 # correct ring bond data 205: ok 3290 # SSSR size matches reference 205: ok 3291 # correct SSSR count 205: ok 3292 # ring membership passed 205: ok 3293 # correct SSSR count 205: ok 3294 # ring membership passed 205: ok 3295 # correct SSSR count 205: ok 3296 # ring membership passed 205: ok 3297 # correct SSSR count 205: ok 3298 # ring membership passed 205: ok 3299 # correct SSSR count 205: ok 3300 # ring membership passed 205: ok 3301 # correct SSSR count 205: ok 3302 # ring membership passed 205: ok 3303 # correct SSSR count 205: ok 3304 # ring membership passed 205: ok 3305 # correct SSSR count 205: ok 3306 # ring membership passed 205: ok 3307 # correct SSSR count 205: ok 3308 # ring membership passed 205: ok 3309 # correct SSSR count 205: ok 3310 # ring membership passed 205: ok 3311 # correct SSSR count 205: ok 3312 # ring membership passed 205: ok 3313 # correct SSSR count 205: ok 3314 # ring membership passed 205: ok 3315 # correct SSSR count 205: ok 3316 # ring membership passed 205: ok 3317 # correct SSSR count 205: ok 3318 # ring membership passed 205: ok 3319 # correct SSSR count 205: ok 3320 # ring membership passed 205: ok 3321 # correct SSSR count 205: ok 3322 # ring membership passed 205: ok 3323 # correct SSSR count 205: ok 3324 # ring membership passed 205: ok 3325 # correct SSSR count 205: ok 3326 # ring membership passed 205: ok 3327 # correct SSSR count 205: ok 3328 # ring membership passed 205: ok 3329 # correct SSSR count 205: ok 3330 # ring membership passed 205: ok 3331 # correct SSSR count 205: ok 3332 # ring membership passed 205: ok 3333 # correct ring bond data 205: ok 3334 # correct ring bond data 205: ok 3335 # correct ring bond data 205: ok 3336 # correct ring bond data 205: ok 3337 # correct ring bond data 205: ok 3338 # correct ring bond data 205: ok 3339 # correct ring bond data 205: ok 3340 # correct ring bond data 205: ok 3341 # correct ring bond data 205: ok 3342 # correct ring bond data 205: ok 3343 # correct ring bond data 205: ok 3344 # correct ring bond data 205: ok 3345 # correct ring bond data 205: ok 3346 # correct ring bond data 205: ok 3347 # correct ring bond data 205: ok 3348 # correct ring bond data 205: ok 3349 # correct ring bond data 205: ok 3350 # correct ring bond data 205: ok 3351 # correct ring bond data 205: ok 3352 # correct ring bond data 205: ok 3353 # correct ring bond data 205: ok 3354 # SSSR size matches reference 205: ok 3355 # correct SSSR count 205: ok 3356 # ring membership passed 205: ok 3357 # correct SSSR count 205: ok 3358 # ring membership passed 205: ok 3359 # correct SSSR count 205: ok 3360 # ring membership passed 205: ok 3361 # correct SSSR count 205: ok 3362 # ring membership passed 205: ok 3363 # correct SSSR count 205: ok 3364 # ring membership passed 205: ok 3365 # correct SSSR count 205: ok 3366 # ring membership passed 205: ok 3367 # correct SSSR count 205: ok 3368 # ring membership passed 205: ok 3369 # correct SSSR count 205: ok 3370 # ring membership passed 205: ok 3371 # correct SSSR count 205: ok 3372 # ring membership passed 205: ok 3373 # correct SSSR count 205: ok 3374 # ring membership passed 205: ok 3375 # correct SSSR count 205: ok 3376 # ring membership passed 205: ok 3377 # correct SSSR count 205: ok 3378 # ring membership passed 205: ok 3379 # correct SSSR count 205: ok 3380 # ring membership passed 205: ok 3381 # correct SSSR count 205: ok 3382 # ring membership passed 205: ok 3383 # correct SSSR count 205: ok 3384 # ring membership passed 205: ok 3385 # correct SSSR count 205: ok 3386 # ring membership passed 205: ok 3387 # correct SSSR count 205: ok 3388 # ring membership passed 205: ok 3389 # correct SSSR count 205: ok 3390 # ring membership passed 205: ok 3391 # correct SSSR count 205: ok 3392 # ring membership passed 205: ok 3393 # correct SSSR count 205: ok 3394 # ring membership passed 205: ok 3395 # correct ring bond data 205: ok 3396 # correct ring bond data 205: ok 3397 # correct ring bond data 205: ok 3398 # correct ring bond data 205: ok 3399 # correct ring bond data 205: ok 3400 # correct ring bond data 205: ok 3401 # correct ring bond data 205: ok 3402 # correct ring bond data 205: ok 3403 # correct ring bond data 205: ok 3404 # correct ring bond data 205: ok 3405 # correct ring bond data 205: ok 3406 # correct ring bond data 205: ok 3407 # correct ring bond data 205: ok 3408 # correct ring bond data 205: ok 3409 # correct ring bond data 205: ok 3410 # correct ring bond data 205: ok 3411 # correct ring bond data 205: ok 3412 # correct ring bond data 205: ok 3413 # correct ring bond data 205: ok 3414 # correct ring bond data 205: ok 3415 # SSSR size matches reference 205: ok 3416 # correct SSSR count 205: ok 3417 # ring membership passed 205: ok 3418 # correct SSSR count 205: ok 3419 # ring membership passed 205: ok 3420 # correct SSSR count 205: ok 3421 # ring membership passed 205: ok 3422 # correct SSSR count 205: ok 3423 # ring membership passed 205: ok 3424 # correct SSSR count 205: ok 3425 # ring membership passed 205: ok 3426 # correct SSSR count 205: ok 3427 # ring membership passed 205: ok 3428 # correct SSSR count 205: ok 3429 # ring membership passed 205: ok 3430 # correct SSSR count 205: ok 3431 # ring membership passed 205: ok 3432 # correct SSSR count 205: ok 3433 # ring membership passed 205: ok 3434 # correct SSSR count 205: ok 3435 # ring membership passed 205: ok 3436 # correct SSSR count 205: ok 3437 # ring membership passed 205: ok 3438 # correct SSSR count 205: ok 3439 # ring membership passed 205: ok 3440 # correct SSSR count 205: ok 3441 # ring membership passed 205: ok 3442 # correct SSSR count 205: ok 3443 # ring membership passed 205: ok 3444 # correct SSSR count 205: ok 3445 # ring membership passed 205: ok 3446 # correct SSSR count 205: ok 3447 # ring membership passed 205: ok 3448 # correct SSSR count 205: ok 3449 # ring membership passed 205: ok 3450 # correct SSSR count 205: ok 3451 # ring membership passed 205: ok 3452 # correct SSSR count 205: ok 3453 # ring membership passed 205: ok 3454 # correct SSSR count 205: ok 3455 # ring membership passed 205: ok 3456 # correct ring bond data 205: ok 3457 # correct ring bond data 205: ok 3458 # correct ring bond data 205: ok 3459 # correct ring bond data 205: ok 3460 # correct ring bond data 205: ok 3461 # correct ring bond data 205: ok 3462 # correct ring bond data 205: ok 3463 # correct ring bond data 205: ok 3464 # correct ring bond data 205: ok 3465 # correct ring bond data 205: ok 3466 # correct ring bond data 205: ok 3467 # correct ring bond data 205: ok 3468 # correct ring bond data 205: ok 3469 # correct ring bond data 205: ok 3470 # correct ring bond data 205: ok 3471 # correct ring bond data 205: ok 3472 # correct ring bond data 205: ok 3473 # correct ring bond data 205: ok 3474 # correct ring bond data 205: ok 3475 # correct ring bond data 205: ok 3476 # correct ring bond data 205: ok 3477 # correct ring bond data 205: ok 3478 # SSSR size matches reference 205: ok 3479 # correct SSSR count 205: ok 3480 # ring membership passed 205: ok 3481 # correct SSSR count 205: ok 3482 # ring membership passed 205: ok 3483 # correct SSSR count 205: ok 3484 # ring membership passed 205: ok 3485 # correct SSSR count 205: ok 3486 # ring membership passed 205: ok 3487 # correct SSSR count 205: ok 3488 # ring membership passed 205: ok 3489 # correct SSSR count 205: ok 3490 # ring membership passed 205: ok 3491 # correct SSSR count 205: ok 3492 # ring membership passed 205: ok 3493 # correct SSSR count 205: ok 3494 # ring membership passed 205: ok 3495 # correct SSSR count 205: ok 3496 # ring membership passed 205: ok 3497 # correct SSSR count 205: ok 3498 # ring membership passed 205: ok 3499 # correct SSSR count 205: ok 3500 # ring membership passed 205: ok 3501 # correct SSSR count 205: ok 3502 # ring membership passed 205: ok 3503 # correct SSSR count 205: ok 3504 # ring membership passed 205: ok 3505 # correct SSSR count 205: ok 3506 # ring membership passed 205: ok 3507 # correct SSSR count 205: ok 3508 # ring membership passed 205: ok 3509 # correct SSSR count 205: ok 3510 # ring membership passed 205: ok 3511 # correct SSSR count 205: ok 3512 # ring membership passed 205: ok 3513 # correct SSSR count 205: ok 3514 # ring membership passed 205: ok 3515 # correct SSSR count 205: ok 3516 # ring membership passed 205: ok 3517 # correct SSSR count 205: ok 3518 # ring membership passed 205: ok 3519 # correct SSSR count 205: ok 3520 # ring membership passed 205: ok 3521 # correct ring bond data 205: ok 3522 # correct ring bond data 205: ok 3523 # correct ring bond data 205: ok 3524 # correct ring bond data 205: ok 3525 # correct ring bond data 205: ok 3526 # correct ring bond data 205: ok 3527 # correct ring bond data 205: ok 3528 # correct ring bond data 205: ok 3529 # correct ring bond data 205: ok 3530 # correct ring bond data 205: ok 3531 # correct ring bond data 205: ok 3532 # correct ring bond data 205: ok 3533 # correct ring bond data 205: ok 3534 # correct ring bond data 205: ok 3535 # correct ring bond data 205: ok 3536 # correct ring bond data 205: ok 3537 # correct ring bond data 205: ok 3538 # correct ring bond data 205: ok 3539 # correct ring bond data 205: ok 3540 # correct ring bond data 205: ok 3541 # correct ring bond data 205: ok 3542 # correct ring bond data 205: ok 3543 # correct ring bond data 205: ok 3544 # correct ring bond data 205: ok 3545 # correct ring bond data 205: ok 3546 # correct ring bond data 205: ok 3547 # correct ring bond data 205: ok 3548 # SSSR size matches reference 205: ok 3549 # correct SSSR count 205: ok 3550 # ring membership passed 205: ok 3551 # correct SSSR count 205: ok 3552 # ring membership passed 205: ok 3553 # correct SSSR count 205: ok 3554 # ring membership passed 205: ok 3555 # correct SSSR count 205: ok 3556 # ring membership passed 205: ok 3557 # correct SSSR count 205: ok 3558 # ring membership passed 205: ok 3559 # correct SSSR count 205: ok 3560 # ring membership passed 205: ok 3561 # correct SSSR count 205: ok 3562 # ring membership passed 205: ok 3563 # correct SSSR count 205: ok 3564 # ring membership passed 205: ok 3565 # correct SSSR count 205: ok 3566 # ring membership passed 205: ok 3567 # correct SSSR count 205: ok 3568 # ring membership passed 205: ok 3569 # correct SSSR count 205: ok 3570 # ring membership passed 205: ok 3571 # correct SSSR count 205: ok 3572 # ring membership passed 205: ok 3573 # correct SSSR count 205: ok 3574 # ring membership passed 205: ok 3575 # correct SSSR count 205: ok 3576 # ring membership passed 205: ok 3577 # correct SSSR count 205: ok 3578 # ring membership passed 205: ok 3579 # correct SSSR count 205: ok 3580 # ring membership passed 205: ok 3581 # correct SSSR count 205: ok 3582 # ring membership passed 205: ok 3583 # correct SSSR count 205: ok 3584 # ring membership passed 205: ok 3585 # correct SSSR count 205: ok 3586 # ring membership passed 205: ok 3587 # correct SSSR count 205: ok 3588 # ring membership passed 205: ok 3589 # correct SSSR count 205: ok 3590 # ring membership passed 205: ok 3591 # correct SSSR count 205: ok 3592 # ring membership passed 205: ok 3593 # correct SSSR count 205: ok 3594 # ring membership passed 205: ok 3595 # correct SSSR count 205: ok 3596 # ring membership passed 205: ok 3597 # correct SSSR count 205: ok 3598 # ring membership passed 205: ok 3599 # correct ring bond data 205: ok 3600 # correct ring bond data 205: ok 3601 # correct ring bond data 205: ok 3602 # correct ring bond data 205: ok 3603 # correct ring bond data 205: ok 3604 # correct ring bond data 205: ok 3605 # correct ring bond data 205: ok 3606 # correct ring bond data 205: ok 3607 # correct ring bond data 205: ok 3608 # correct ring bond data 205: ok 3609 # correct ring bond data 205: ok 3610 # correct ring bond data 205: ok 3611 # correct ring bond data 205: ok 3612 # correct ring bond data 205: ok 3613 # SSSR size matches reference 205: ok 3614 # correct SSSR count 205: ok 3615 # ring membership passed 205: ok 3616 # correct SSSR count 205: ok 3617 # ring membership passed 205: ok 3618 # correct SSSR count 205: ok 3619 # ring membership passed 205: ok 3620 # correct SSSR count 205: ok 3621 # ring membership passed 205: ok 3622 # correct SSSR count 205: ok 3623 # ring membership passed 205: ok 3624 # correct SSSR count 205: ok 3625 # ring membership passed 205: ok 3626 # correct SSSR count 205: ok 3627 # ring membership passed 205: ok 3628 # correct SSSR count 205: ok 3629 # ring membership passed 205: ok 3630 # correct SSSR count 205: ok 3631 # ring membership passed 205: ok 3632 # correct SSSR count 205: ok 3633 # ring membership passed 205: ok 3634 # correct SSSR count 205: ok 3635 # ring membership passed 205: ok 3636 # correct SSSR count 205: ok 3637 # ring membership passed 205: ok 3638 # correct SSSR count 205: ok 3639 # ring membership passed 205: ok 3640 # correct SSSR count 205: ok 3641 # ring membership passed 205: ok 3642 # correct ring bond data 205: ok 3643 # correct ring bond data 205: ok 3644 # correct ring bond data 205: ok 3645 # correct ring bond data 205: ok 3646 # correct ring bond data 205: ok 3647 # correct ring bond data 205: ok 3648 # correct ring bond data 205: ok 3649 # correct ring bond data 205: ok 3650 # correct ring bond data 205: ok 3651 # correct ring bond data 205: ok 3652 # correct ring bond data 205: ok 3653 # correct ring bond data 205: ok 3654 # correct ring bond data 205: ok 3655 # correct ring bond data 205: ok 3656 # correct ring bond data 205: ok 3657 # correct ring bond data 205: ok 3658 # correct ring bond data 205: ok 3659 # correct ring bond data 205: ok 3660 # correct ring bond data 205: ok 3661 # correct ring bond data 205: ok 3662 # correct ring bond data 205: ok 3663 # correct ring bond data 205: ok 3664 # SSSR size matches reference 205: ok 3665 # correct SSSR count 205: ok 3666 # ring membership passed 205: ok 3667 # correct SSSR count 205: ok 3668 # ring membership passed 205: ok 3669 # correct SSSR count 205: ok 3670 # ring membership passed 205: ok 3671 # correct SSSR count 205: ok 3672 # ring membership passed 205: ok 3673 # correct SSSR count 205: ok 3674 # ring membership passed 205: ok 3675 # correct SSSR count 205: ok 3676 # ring membership passed 205: ok 3677 # correct SSSR count 205: ok 3678 # ring membership passed 205: ok 3679 # correct SSSR count 205: ok 3680 # ring membership passed 205: ok 3681 # correct SSSR count 205: ok 3682 # ring membership passed 205: ok 3683 # correct SSSR count 205: ok 3684 # ring membership passed 205: ok 3685 # correct SSSR count 205: ok 3686 # ring membership passed 205: ok 3687 # correct SSSR count 205: ok 3688 # ring membership passed 205: ok 3689 # correct SSSR count 205: ok 3690 # ring membership passed 205: ok 3691 # correct SSSR count 205: ok 3692 # ring membership passed 205: ok 3693 # correct SSSR count 205: ok 3694 # ring membership passed 205: ok 3695 # correct SSSR count 205: ok 3696 # ring membership passed 205: ok 3697 # correct SSSR count 205: ok 3698 # ring membership passed 205: ok 3699 # correct SSSR count 205: ok 3700 # ring membership passed 205: ok 3701 # correct SSSR count 205: ok 3702 # ring membership passed 205: ok 3703 # correct SSSR count 205: ok 3704 # ring membership passed 205: ok 3705 # correct SSSR count 205: ok 3706 # ring membership passed 205: ok 3707 # correct SSSR count 205: ok 3708 # ring membership passed 205: ok 3709 # correct ring bond data 205: ok 3710 # correct ring bond data 205: ok 3711 # correct ring bond data 205: ok 3712 # correct ring bond data 205: ok 3713 # correct ring bond data 205: ok 3714 # correct ring bond data 205: ok 3715 # correct ring bond data 205: ok 3716 # correct ring bond data 205: ok 3717 # correct ring bond data 205: ok 3718 # correct ring bond data 205: ok 3719 # correct ring bond data 205: ok 3720 # correct ring bond data 205: ok 3721 # correct ring bond data 205: ok 3722 # SSSR size matches reference 205: ok 3723 # correct SSSR count 205: ok 3724 # ring membership passed 205: ok 3725 # correct SSSR count 205: ok 3726 # ring membership passed 205: ok 3727 # correct SSSR count 205: ok 3728 # ring membership passed 205: ok 3729 # correct SSSR count 205: ok 3730 # ring membership passed 205: ok 3731 # correct SSSR count 205: ok 3732 # ring membership passed 205: ok 3733 # correct SSSR count 205: ok 3734 # ring membership passed 205: ok 3735 # correct SSSR count 205: ok 3736 # ring membership passed 205: ok 3737 # correct SSSR count 205: ok 3738 # ring membership passed 205: ok 3739 # correct SSSR count 205: ok 3740 # ring membership passed 205: ok 3741 # correct SSSR count 205: ok 3742 # ring membership passed 205: ok 3743 # correct SSSR count 205: ok 3744 # ring membership passed 205: ok 3745 # correct SSSR count 205: ok 3746 # ring membership passed 205: ok 3747 # correct SSSR count 205: ok 3748 # ring membership passed 205: ok 3749 # correct SSSR count 205: ok 3750 # ring membership passed 205: ok 3751 # correct ring bond data 205: ok 3752 # correct ring bond data 205: ok 3753 # correct ring bond data 205: ok 3754 # correct ring bond data 205: ok 3755 # correct ring bond data 205: ok 3756 # correct ring bond data 205: ok 3757 # correct ring bond data 205: ok 3758 # correct ring bond data 205: ok 3759 # correct ring bond data 205: ok 3760 # correct ring bond data 205: ok 3761 # correct ring bond data 205: ok 3762 # correct ring bond data 205: ok 3763 # correct ring bond data 205: ok 3764 # correct ring bond data 205: ok 3765 # correct ring bond data 205: ok 3766 # correct ring bond data 205: ok 3767 # correct ring bond data 205: ok 3768 # correct ring bond data 205: ok 3769 # correct ring bond data 205: ok 3770 # correct ring bond data 205: ok 3771 # correct ring bond data 205: ok 3772 # correct ring bond data 205: ok 3773 # correct ring bond data 205: ok 3774 # correct ring bond data 205: ok 3775 # correct ring bond data 205: ok 3776 # correct ring bond data 205: ok 3777 # correct ring bond data 205: ok 3778 # correct ring bond data 205: ok 3779 # correct ring bond data 205: ok 3780 # correct ring bond data 205: ok 3781 # correct ring bond data 205: ok 3782 # SSSR size matches reference 205: ok 3783 # correct SSSR count 205: ok 3784 # ring membership passed 205: ok 3785 # correct SSSR count 205: ok 3786 # ring membership passed 205: ok 3787 # correct SSSR count 205: ok 3788 # ring membership passed 205: ok 3789 # correct SSSR count 205: ok 3790 # ring membership passed 205: ok 3791 # correct SSSR count 205: ok 3792 # ring membership passed 205: ok 3793 # correct SSSR count 205: ok 3794 # ring membership passed 205: ok 3795 # correct SSSR count 205: ok 3796 # ring membership passed 205: ok 3797 # correct SSSR count 205: ok 3798 # ring membership passed 205: ok 3799 # correct SSSR count 205: ok 3800 # ring membership passed 205: ok 3801 # correct SSSR count 205: ok 3802 # ring membership passed 205: ok 3803 # correct SSSR count 205: ok 3804 # ring membership passed 205: ok 3805 # correct SSSR count 205: ok 3806 # ring membership passed 205: ok 3807 # correct SSSR count 205: ok 3808 # ring membership passed 205: ok 3809 # correct SSSR count 205: ok 3810 # ring membership passed 205: ok 3811 # correct SSSR count 205: ok 3812 # ring membership passed 205: ok 3813 # correct SSSR count 205: ok 3814 # ring membership passed 205: ok 3815 # correct SSSR count 205: ok 3816 # ring membership passed 205: ok 3817 # correct SSSR count 205: ok 3818 # ring membership passed 205: ok 3819 # correct SSSR count 205: ok 3820 # ring membership passed 205: ok 3821 # correct SSSR count 205: ok 3822 # ring membership passed 205: ok 3823 # correct SSSR count 205: ok 3824 # ring membership passed 205: ok 3825 # correct SSSR count 205: ok 3826 # ring membership passed 205: ok 3827 # correct SSSR count 205: ok 3828 # ring membership passed 205: ok 3829 # correct SSSR count 205: ok 3830 # ring membership passed 205: ok 3831 # correct SSSR count 205: ok 3832 # ring membership passed 205: ok 3833 # correct SSSR count 205: ok 3834 # ring membership passed 205: ok 3835 # correct SSSR count 205: ok 3836 # ring membership passed 205: ok 3837 # correct SSSR count 205: ok 3838 # ring membership passed 205: ok 3839 # correct ring bond data 205: ok 3840 # correct ring bond data 205: ok 3841 # correct ring bond data 205: ok 3842 # correct ring bond data 205: ok 3843 # correct ring bond data 205: ok 3844 # correct ring bond data 205: ok 3845 # correct ring bond data 205: ok 3846 # correct ring bond data 205: ok 3847 # correct ring bond data 205: ok 3848 # correct ring bond data 205: ok 3849 # correct ring bond data 205: ok 3850 # correct ring bond data 205: ok 3851 # correct ring bond data 205: ok 3852 # correct ring bond data 205: ok 3853 # correct ring bond data 205: ok 3854 # correct ring bond data 205: ok 3855 # correct ring bond data 205: ok 3856 # correct ring bond data 205: ok 3857 # correct ring bond data 205: ok 3858 # correct ring bond data 205: ok 3859 # correct ring bond data 205: ok 3860 # correct ring bond data 205: ok 3861 # correct ring bond data 205: ok 3862 # correct ring bond data 205: ok 3863 # SSSR size matches reference 205: ok 3864 # correct SSSR count 205: ok 3865 # ring membership passed 205: ok 3866 # correct SSSR count 205: ok 3867 # ring membership passed 205: ok 3868 # correct SSSR count 205: ok 3869 # ring membership passed 205: ok 3870 # correct SSSR count 205: ok 3871 # ring membership passed 205: ok 3872 # correct SSSR count 205: ok 3873 # ring membership passed 205: ok 3874 # correct SSSR count 205: ok 3875 # ring membership passed 205: ok 3876 # correct SSSR count 205: ok 3877 # ring membership passed 205: ok 3878 # correct SSSR count 205: ok 3879 # ring membership passed 205: ok 3880 # correct SSSR count 205: ok 3881 # ring membership passed 205: ok 3882 # correct SSSR count 205: ok 3883 # ring membership passed 205: ok 3884 # correct SSSR count 205: ok 3885 # ring membership passed 205: ok 3886 # correct SSSR count 205: ok 3887 # ring membership passed 205: ok 3888 # correct SSSR count 205: ok 3889 # ring membership passed 205: ok 3890 # correct SSSR count 205: ok 3891 # ring membership passed 205: ok 3892 # correct SSSR count 205: ok 3893 # ring membership passed 205: ok 3894 # correct SSSR count 205: ok 3895 # ring membership passed 205: ok 3896 # correct SSSR count 205: ok 3897 # ring membership passed 205: ok 3898 # correct SSSR count 205: ok 3899 # ring membership passed 205: ok 3900 # correct SSSR count 205: ok 3901 # ring membership passed 205: ok 3902 # correct SSSR count 205: ok 3903 # ring membership passed 205: ok 3904 # correct SSSR count 205: ok 3905 # ring membership passed 205: ok 3906 # correct SSSR count 205: ok 3907 # ring membership passed 205: ok 3908 # correct ring bond data 205: ok 3909 # correct ring bond data 205: ok 3910 # correct ring bond data 205: ok 3911 # correct ring bond data 205: ok 3912 # correct ring bond data 205: ok 3913 # correct ring bond data 205: ok 3914 # correct ring bond data 205: ok 3915 # correct ring bond data 205: ok 3916 # correct ring bond data 205: ok 3917 # correct ring bond data 205: ok 3918 # correct ring bond data 205: ok 3919 # correct ring bond data 205: ok 3920 # correct ring bond data 205: ok 3921 # correct ring bond data 205: ok 3922 # correct ring bond data 205: ok 3923 # correct ring bond data 205: ok 3924 # correct ring bond data 205: ok 3925 # correct ring bond data 205: ok 3926 # correct ring bond data 205: ok 3927 # correct ring bond data 205: ok 3928 # correct ring bond data 205: ok 3929 # correct ring bond data 205: ok 3930 # correct ring bond data 205: ok 3931 # SSSR size matches reference 205: ok 3932 # correct SSSR count 205: ok 3933 # ring membership passed 205: ok 3934 # correct SSSR count 205: ok 3935 # ring membership passed 205: ok 3936 # correct SSSR count 205: ok 3937 # ring membership passed 205: ok 3938 # correct SSSR count 205: ok 3939 # ring membership passed 205: ok 3940 # correct SSSR count 205: ok 3941 # ring membership passed 205: ok 3942 # correct SSSR count 205: ok 3943 # ring membership passed 205: ok 3944 # correct SSSR count 205: ok 3945 # ring membership passed 205: ok 3946 # correct SSSR count 205: ok 3947 # ring membership passed 205: ok 3948 # correct SSSR count 205: ok 3949 # ring membership passed 205: ok 3950 # correct SSSR count 205: ok 3951 # ring membership passed 205: ok 3952 # correct SSSR count 205: ok 3953 # ring membership passed 205: ok 3954 # correct SSSR count 205: ok 3955 # ring membership passed 205: ok 3956 # correct SSSR count 205: ok 3957 # ring membership passed 205: ok 3958 # correct SSSR count 205: ok 3959 # ring membership passed 205: ok 3960 # correct SSSR count 205: ok 3961 # ring membership passed 205: ok 3962 # correct SSSR count 205: ok 3963 # ring membership passed 205: ok 3964 # correct SSSR count 205: ok 3965 # ring membership passed 205: ok 3966 # correct SSSR count 205: ok 3967 # ring membership passed 205: ok 3968 # correct SSSR count 205: ok 3969 # ring membership passed 205: ok 3970 # correct SSSR count 205: ok 3971 # ring membership passed 205: ok 3972 # correct SSSR count 205: ok 3973 # ring membership passed 205: ok 3974 # correct ring bond data 205: ok 3975 # correct ring bond data 205: ok 3976 # correct ring bond data 205: ok 3977 # correct ring bond data 205: ok 3978 # correct ring bond data 205: ok 3979 # correct ring bond data 205: ok 3980 # correct ring bond data 205: ok 3981 # correct ring bond data 205: ok 3982 # correct ring bond data 205: ok 3983 # correct ring bond data 205: ok 3984 # correct ring bond data 205: ok 3985 # correct ring bond data 205: ok 3986 # correct ring bond data 205: ok 3987 # SSSR size matches reference 205: ok 3988 # correct SSSR count 205: ok 3989 # ring membership passed 205: ok 3990 # correct SSSR count 205: ok 3991 # ring membership passed 205: ok 3992 # correct SSSR count 205: ok 3993 # ring membership passed 205: ok 3994 # correct SSSR count 205: ok 3995 # ring membership passed 205: ok 3996 # correct SSSR count 205: ok 3997 # ring membership passed 205: ok 3998 # correct SSSR count 205: ok 3999 # ring membership passed 205: ok 4000 # correct SSSR count 205: ok 4001 # ring membership passed 205: ok 4002 # correct SSSR count 205: ok 4003 # ring membership passed 205: ok 4004 # correct SSSR count 205: ok 4005 # ring membership passed 205: ok 4006 # correct SSSR count 205: ok 4007 # ring membership passed 205: ok 4008 # correct SSSR count 205: ok 4009 # ring membership passed 205: ok 4010 # correct SSSR count 205: ok 4011 # ring membership passed 205: ok 4012 # correct SSSR count 205: ok 4013 # ring membership passed 205: ok 4014 # correct ring bond data 205: ok 4015 # correct ring bond data 205: ok 4016 # correct ring bond data 205: ok 4017 # correct ring bond data 205: ok 4018 # correct ring bond data 205: ok 4019 # correct ring bond data 205: ok 4020 # correct ring bond data 205: ok 4021 # correct ring bond data 205: ok 4022 # correct ring bond data 205: ok 4023 # correct ring bond data 205: ok 4024 # correct ring bond data 205: ok 4025 # correct ring bond data 205: ok 4026 # correct ring bond data 205: ok 4027 # correct ring bond data 205: ok 4028 # correct ring bond data 205: ok 4029 # correct ring bond data 205: ok 4030 # correct ring bond data 205: ok 4031 # correct ring bond data 205: ok 4032 # correct ring bond data 205: ok 4033 # correct ring bond data 205: ok 4034 # correct ring bond data 205: ok 4035 # correct ring bond data 205: ok 4036 # correct ring bond data 205: ok 4037 # SSSR size matches reference 205: ok 4038 # correct SSSR count 205: ok 4039 # ring membership passed 205: ok 4040 # correct SSSR count 205: ok 4041 # ring membership passed 205: ok 4042 # correct SSSR count 205: ok 4043 # ring membership passed 205: ok 4044 # correct SSSR count 205: ok 4045 # ring membership passed 205: ok 4046 # correct SSSR count 205: ok 4047 # ring membership passed 205: ok 4048 # correct SSSR count 205: ok 4049 # ring membership passed 205: ok 4050 # correct SSSR count 205: ok 4051 # ring membership passed 205: ok 4052 # correct SSSR count 205: ok 4053 # ring membership passed 205: ok 4054 # correct SSSR count 205: ok 4055 # ring membership passed 205: ok 4056 # correct SSSR count 205: ok 4057 # ring membership passed 205: ok 4058 # correct SSSR count 205: ok 4059 # ring membership passed 205: ok 4060 # correct SSSR count 205: ok 4061 # ring membership passed 205: ok 4062 # correct SSSR count 205: ok 4063 # ring membership passed 205: ok 4064 # correct SSSR count 205: ok 4065 # ring membership passed 205: ok 4066 # correct SSSR count 205: ok 4067 # ring membership passed 205: ok 4068 # correct SSSR count 205: ok 4069 # ring membership passed 205: ok 4070 # correct SSSR count 205: ok 4071 # ring membership passed 205: ok 4072 # correct SSSR count 205: ok 4073 # ring membership passed 205: ok 4074 # correct SSSR count 205: ok 4075 # ring membership passed 205: ok 4076 # correct SSSR count 205: ok 4077 # ring membership passed 205: ok 4078 # correct SSSR count 205: ok 4079 # ring membership passed 205: ok 4080 # correct ring bond data 205: ok 4081 # correct ring bond data 205: ok 4082 # correct ring bond data 205: ok 4083 # correct ring bond data 205: ok 4084 # correct ring bond data 205: ok 4085 # correct ring bond data 205: ok 4086 # correct ring bond data 205: ok 4087 # correct ring bond data 205: ok 4088 # correct ring bond data 205: ok 4089 # correct ring bond data 205: ok 4090 # correct ring bond data 205: ok 4091 # correct ring bond data 205: ok 4092 # correct ring bond data 205: ok 4093 # correct ring bond data 205: ok 4094 # correct ring bond data 205: ok 4095 # correct ring bond data 205: ok 4096 # correct ring bond data 205: ok 4097 # SSSR size matches reference 205: ok 4098 # correct SSSR count 205: ok 4099 # ring membership passed 205: ok 4100 # correct SSSR count 205: ok 4101 # ring membership passed 205: ok 4102 # correct SSSR count 205: ok 4103 # ring membership passed 205: ok 4104 # correct SSSR count 205: ok 4105 # ring membership passed 205: ok 4106 # correct SSSR count 205: ok 4107 # ring membership passed 205: ok 4108 # correct SSSR count 205: ok 4109 # ring membership passed 205: ok 4110 # correct SSSR count 205: ok 4111 # ring membership passed 205: ok 4112 # correct SSSR count 205: ok 4113 # ring membership passed 205: ok 4114 # correct SSSR count 205: ok 4115 # ring membership passed 205: ok 4116 # correct SSSR count 205: ok 4117 # ring membership passed 205: ok 4118 # correct SSSR count 205: ok 4119 # ring membership passed 205: ok 4120 # correct SSSR count 205: ok 4121 # ring membership passed 205: ok 4122 # correct SSSR count 205: ok 4123 # ring membership passed 205: ok 4124 # correct SSSR count 205: ok 4125 # ring membership passed 205: ok 4126 # correct SSSR count 205: ok 4127 # ring membership passed 205: ok 4128 # correct SSSR count 205: ok 4129 # ring membership passed 205: ok 4130 # correct ring bond data 205: ok 4131 # correct ring bond data 205: ok 4132 # correct ring bond data 205: ok 4133 # correct ring bond data 205: ok 4134 # correct ring bond data 205: ok 4135 # correct ring bond data 205: ok 4136 # correct ring bond data 205: ok 4137 # correct ring bond data 205: ok 4138 # correct ring bond data 205: ok 4139 # correct ring bond data 205: ok 4140 # correct ring bond data 205: ok 4141 # correct ring bond data 205: ok 4142 # correct ring bond data 205: ok 4143 # correct ring bond data 205: ok 4144 # correct ring bond data 205: ok 4145 # correct ring bond data 205: ok 4146 # correct ring bond data 205: ok 4147 # correct ring bond data 205: ok 4148 # correct ring bond data 205: ok 4149 # correct ring bond data 205: ok 4150 # correct ring bond data 205: ok 4151 # correct ring bond data 205: ok 4152 # correct ring bond data 205: ok 4153 # correct ring bond data 205: ok 4154 # SSSR size matches reference 205: ok 4155 # correct SSSR count 205: ok 4156 # ring membership passed 205: ok 4157 # correct SSSR count 205: ok 4158 # ring membership passed 205: ok 4159 # correct SSSR count 205: ok 4160 # ring membership passed 205: ok 4161 # correct SSSR count 205: ok 4162 # ring membership passed 205: ok 4163 # correct SSSR count 205: ok 4164 # ring membership passed 205: ok 4165 # correct SSSR count 205: ok 4166 # ring membership passed 205: ok 4167 # correct SSSR count 205: ok 4168 # ring membership passed 205: ok 4169 # correct SSSR count 205: ok 4170 # ring membership passed 205: ok 4171 # correct SSSR count 205: ok 4172 # ring membership passed 205: ok 4173 # correct SSSR count 205: ok 4174 # ring membership passed 205: ok 4175 # correct SSSR count 205: ok 4176 # ring membership passed 205: ok 4177 # correct SSSR count 205: ok 4178 # ring membership passed 205: ok 4179 # correct SSSR count 205: ok 4180 # ring membership passed 205: ok 4181 # correct SSSR count 205: ok 4182 # ring membership passed 205: ok 4183 # correct SSSR count 205: ok 4184 # ring membership passed 205: ok 4185 # correct SSSR count 205: ok 4186 # ring membership passed 205: ok 4187 # correct SSSR count 205: ok 4188 # ring membership passed 205: ok 4189 # correct SSSR count 205: ok 4190 # ring membership passed 205: ok 4191 # correct SSSR count 205: ok 4192 # ring membership passed 205: ok 4193 # correct SSSR count 205: ok 4194 # ring membership passed 205: ok 4195 # correct SSSR count 205: ok 4196 # ring membership passed 205: ok 4197 # correct SSSR count 205: ok 4198 # ring membership passed 205: ok 4199 # correct ring bond data 205: ok 4200 # correct ring bond data 205: ok 4201 # correct ring bond data 205: ok 4202 # correct ring bond data 205: ok 4203 # correct ring bond data 205: ok 4204 # correct ring bond data 205: ok 4205 # correct ring bond data 205: ok 4206 # correct ring bond data 205: ok 4207 # correct ring bond data 205: ok 4208 # correct ring bond data 205: ok 4209 # correct ring bond data 205: ok 4210 # correct ring bond data 205: ok 4211 # correct ring bond data 205: ok 4212 # correct ring bond data 205: ok 4213 # correct ring bond data 205: ok 4214 # correct ring bond data 205: ok 4215 # correct ring bond data 205: ok 4216 # SSSR size matches reference 205: ok 4217 # correct SSSR count 205: ok 4218 # ring membership passed 205: ok 4219 # correct SSSR count 205: ok 4220 # ring membership passed 205: ok 4221 # correct SSSR count 205: ok 4222 # ring membership passed 205: ok 4223 # correct SSSR count 205: ok 4224 # ring membership passed 205: ok 4225 # correct SSSR count 205: ok 4226 # ring membership passed 205: ok 4227 # correct SSSR count 205: ok 4228 # ring membership passed 205: ok 4229 # correct SSSR count 205: ok 4230 # ring membership passed 205: ok 4231 # correct SSSR count 205: ok 4232 # ring membership passed 205: ok 4233 # correct SSSR count 205: ok 4234 # ring membership passed 205: ok 4235 # correct SSSR count 205: ok 4236 # ring membership passed 205: ok 4237 # correct SSSR count 205: ok 4238 # ring membership passed 205: ok 4239 # correct SSSR count 205: ok 4240 # ring membership passed 205: ok 4241 # correct SSSR count 205: ok 4242 # ring membership passed 205: ok 4243 # correct SSSR count 205: ok 4244 # ring membership passed 205: ok 4245 # correct SSSR count 205: ok 4246 # ring membership passed 205: ok 4247 # correct SSSR count 205: ok 4248 # ring membership passed 205: ok 4249 # correct ring bond data 205: ok 4250 # correct ring bond data 205: ok 4251 # correct ring bond data 205: ok 4252 # correct ring bond data 205: ok 4253 # correct ring bond data 205: ok 4254 # correct ring bond data 205: ok 4255 # correct ring bond data 205: ok 4256 # correct ring bond data 205: ok 4257 # correct ring bond data 205: ok 4258 # correct ring bond data 205: ok 4259 # correct ring bond data 205: ok 4260 # correct ring bond data 205: ok 4261 # correct ring bond data 205: ok 4262 # correct ring bond data 205: ok 4263 # correct ring bond data 205: ok 4264 # correct ring bond data 205: ok 4265 # correct ring bond data 205: ok 4266 # correct ring bond data 205: ok 4267 # SSSR size matches reference 205: ok 4268 # correct SSSR count 205: ok 4269 # ring membership passed 205: ok 4270 # correct SSSR count 205: ok 4271 # ring membership passed 205: ok 4272 # correct SSSR count 205: ok 4273 # ring membership passed 205: ok 4274 # correct SSSR count 205: ok 4275 # ring membership passed 205: ok 4276 # correct SSSR count 205: ok 4277 # ring membership passed 205: ok 4278 # correct SSSR count 205: ok 4279 # ring membership passed 205: ok 4280 # correct SSSR count 205: ok 4281 # ring membership passed 205: ok 4282 # correct SSSR count 205: ok 4283 # ring membership passed 205: ok 4284 # correct SSSR count 205: ok 4285 # ring membership passed 205: ok 4286 # correct SSSR count 205: ok 4287 # ring membership passed 205: ok 4288 # correct SSSR count 205: ok 4289 # ring membership passed 205: ok 4290 # correct SSSR count 205: ok 4291 # ring membership passed 205: ok 4292 # correct SSSR count 205: ok 4293 # ring membership passed 205: ok 4294 # correct SSSR count 205: ok 4295 # ring membership passed 205: ok 4296 # correct SSSR count 205: ok 4297 # ring membership passed 205: ok 4298 # correct SSSR count 205: ok 4299 # ring membership passed 205: ok 4300 # correct SSSR count 205: ok 4301 # ring membership passed 205: ok 4302 # correct ring bond data 205: ok 4303 # correct ring bond data 205: ok 4304 # correct ring bond data 205: ok 4305 # correct ring bond data 205: ok 4306 # correct ring bond data 205: ok 4307 # correct ring bond data 205: ok 4308 # correct ring bond data 205: ok 4309 # correct ring bond data 205: ok 4310 # correct ring bond data 205: ok 4311 # correct ring bond data 205: ok 4312 # correct ring bond data 205: ok 4313 # correct ring bond data 205: ok 4314 # correct ring bond data 205: ok 4315 # correct ring bond data 205: ok 4316 # correct ring bond data 205: ok 4317 # correct ring bond data 205: ok 4318 # correct ring bond data 205: ok 4319 # correct ring bond data 205: ok 4320 # correct ring bond data 205: ok 4321 # SSSR size matches reference 205: ok 4322 # correct SSSR count 205: ok 4323 # ring membership passed 205: ok 4324 # correct SSSR count 205: ok 4325 # ring membership passed 205: ok 4326 # correct SSSR count 205: ok 4327 # ring membership passed 205: ok 4328 # correct SSSR count 205: ok 4329 # ring membership passed 205: ok 4330 # correct SSSR count 205: ok 4331 # ring membership passed 205: ok 4332 # correct SSSR count 205: ok 4333 # ring membership passed 205: ok 4334 # correct SSSR count 205: ok 4335 # ring membership passed 205: ok 4336 # correct SSSR count 205: ok 4337 # ring membership passed 205: ok 4338 # correct SSSR count 205: ok 4339 # ring membership passed 205: ok 4340 # correct SSSR count 205: ok 4341 # ring membership passed 205: ok 4342 # correct SSSR count 205: ok 4343 # ring membership passed 205: ok 4344 # correct SSSR count 205: ok 4345 # ring membership passed 205: ok 4346 # correct SSSR count 205: ok 4347 # ring membership passed 205: ok 4348 # correct SSSR count 205: ok 4349 # ring membership passed 205: ok 4350 # correct SSSR count 205: ok 4351 # ring membership passed 205: ok 4352 # correct SSSR count 205: ok 4353 # ring membership passed 205: ok 4354 # correct SSSR count 205: ok 4355 # ring membership passed 205: ok 4356 # correct SSSR count 205: ok 4357 # ring membership passed 205: ok 4358 # correct ring bond data 205: ok 4359 # correct ring bond data 205: ok 4360 # correct ring bond data 205: ok 4361 # correct ring bond data 205: ok 4362 # correct ring bond data 205: ok 4363 # correct ring bond data 205: ok 4364 # correct ring bond data 205: ok 4365 # correct ring bond data 205: ok 4366 # correct ring bond data 205: ok 4367 # correct ring bond data 205: ok 4368 # correct ring bond data 205: ok 4369 # correct ring bond data 205: ok 4370 # correct ring bond data 205: ok 4371 # correct ring bond data 205: ok 4372 # correct ring bond data 205: ok 4373 # correct ring bond data 205: ok 4374 # correct ring bond data 205: ok 4375 # correct ring bond data 205: ok 4376 # correct ring bond data 205: ok 4377 # correct ring bond data 205: ok 4378 # SSSR size matches reference 205: ok 4379 # correct SSSR count 205: ok 4380 # ring membership passed 205: ok 4381 # correct SSSR count 205: ok 4382 # ring membership passed 205: ok 4383 # correct SSSR count 205: ok 4384 # ring membership passed 205: ok 4385 # correct SSSR count 205: ok 4386 # ring membership passed 205: ok 4387 # correct SSSR count 205: ok 4388 # ring membership passed 205: ok 4389 # correct SSSR count 205: ok 4390 # ring membership passed 205: ok 4391 # correct SSSR count 205: ok 4392 # ring membership passed 205: ok 4393 # correct SSSR count 205: ok 4394 # ring membership passed 205: ok 4395 # correct SSSR count 205: ok 4396 # ring membership passed 205: ok 4397 # correct SSSR count 205: ok 4398 # ring membership passed 205: ok 4399 # correct SSSR count 205: ok 4400 # ring membership passed 205: ok 4401 # correct SSSR count 205: ok 4402 # ring membership passed 205: ok 4403 # correct SSSR count 205: ok 4404 # ring membership passed 205: ok 4405 # correct SSSR count 205: ok 4406 # ring membership passed 205: ok 4407 # correct SSSR count 205: ok 4408 # ring membership passed 205: ok 4409 # correct SSSR count 205: ok 4410 # ring membership passed 205: ok 4411 # correct SSSR count 205: ok 4412 # ring membership passed 205: ok 4413 # correct SSSR count 205: ok 4414 # ring membership passed 205: ok 4415 # correct SSSR count 205: ok 4416 # ring membership passed 205: ok 4417 # correct ring bond data 205: ok 4418 # correct ring bond data 205: ok 4419 # correct ring bond data 205: ok 4420 # correct ring bond data 205: ok 4421 # correct ring bond data 205: ok 4422 # correct ring bond data 205: ok 4423 # correct ring bond data 205: ok 4424 # correct ring bond data 205: ok 4425 # correct ring bond data 205: ok 4426 # correct ring bond data 205: ok 4427 # correct ring bond data 205: ok 4428 # correct ring bond data 205: ok 4429 # correct ring bond data 205: ok 4430 # correct ring bond data 205: ok 4431 # correct ring bond data 205: ok 4432 # correct ring bond data 205: ok 4433 # correct ring bond data 205: ok 4434 # correct ring bond data 205: ok 4435 # correct ring bond data 205: ok 4436 # correct ring bond data 205: ok 4437 # SSSR size matches reference 205: ok 4438 # correct SSSR count 205: ok 4439 # ring membership passed 205: ok 4440 # correct SSSR count 205: ok 4441 # ring membership passed 205: ok 4442 # correct SSSR count 205: ok 4443 # ring membership passed 205: ok 4444 # correct SSSR count 205: ok 4445 # ring membership passed 205: ok 4446 # correct SSSR count 205: ok 4447 # ring membership passed 205: ok 4448 # correct SSSR count 205: ok 4449 # ring membership passed 205: ok 4450 # correct SSSR count 205: ok 4451 # ring membership passed 205: ok 4452 # correct SSSR count 205: ok 4453 # ring membership passed 205: ok 4454 # correct SSSR count 205: ok 4455 # ring membership passed 205: ok 4456 # correct SSSR count 205: ok 4457 # ring membership passed 205: ok 4458 # correct SSSR count 205: ok 4459 # ring membership passed 205: ok 4460 # correct SSSR count 205: ok 4461 # ring membership passed 205: ok 4462 # correct SSSR count 205: ok 4463 # ring membership passed 205: ok 4464 # correct SSSR count 205: ok 4465 # ring membership passed 205: ok 4466 # correct SSSR count 205: ok 4467 # ring membership passed 205: ok 4468 # correct SSSR count 205: ok 4469 # ring membership passed 205: ok 4470 # correct SSSR count 205: ok 4471 # ring membership passed 205: ok 4472 # correct SSSR count 205: ok 4473 # ring membership passed 205: ok 4474 # correct SSSR count 205: ok 4475 # ring membership passed 205: ok 4476 # correct ring bond data 205: ok 4477 # correct ring bond data 205: ok 4478 # correct ring bond data 205: ok 4479 # correct ring bond data 205: ok 4480 # correct ring bond data 205: ok 4481 # correct ring bond data 205: ok 4482 # correct ring bond data 205: ok 4483 # correct ring bond data 205: ok 4484 # correct ring bond data 205: ok 4485 # correct ring bond data 205: ok 4486 # correct ring bond data 205: ok 4487 # correct ring bond data 205: ok 4488 # correct ring bond data 205: ok 4489 # correct ring bond data 205: ok 4490 # correct ring bond data 205: ok 4491 # correct ring bond data 205: ok 4492 # correct ring bond data 205: ok 4493 # correct ring bond data 205: ok 4494 # correct ring bond data 205: ok 4495 # correct ring bond data 205: ok 4496 # correct ring bond data 205: ok 4497 # SSSR size matches reference 205: ok 4498 # correct SSSR count 205: ok 4499 # ring membership passed 205: ok 4500 # correct SSSR count 205: ok 4501 # ring membership passed 205: ok 4502 # correct SSSR count 205: ok 4503 # ring membership passed 205: ok 4504 # correct SSSR count 205: ok 4505 # ring membership passed 205: ok 4506 # correct SSSR count 205: ok 4507 # ring membership passed 205: ok 4508 # correct SSSR count 205: ok 4509 # ring membership passed 205: ok 4510 # correct SSSR count 205: ok 4511 # ring membership passed 205: ok 4512 # correct SSSR count 205: ok 4513 # ring membership passed 205: ok 4514 # correct SSSR count 205: ok 4515 # ring membership passed 205: ok 4516 # correct SSSR count 205: ok 4517 # ring membership passed 205: ok 4518 # correct SSSR count 205: ok 4519 # ring membership passed 205: ok 4520 # correct SSSR count 205: ok 4521 # ring membership passed 205: ok 4522 # correct SSSR count 205: ok 4523 # ring membership passed 205: ok 4524 # correct SSSR count 205: ok 4525 # ring membership passed 205: ok 4526 # correct SSSR count 205: ok 4527 # ring membership passed 205: ok 4528 # correct SSSR count 205: ok 4529 # ring membership passed 205: ok 4530 # correct SSSR count 205: ok 4531 # ring membership passed 205: ok 4532 # correct SSSR count 205: ok 4533 # ring membership passed 205: ok 4534 # correct SSSR count 205: ok 4535 # ring membership passed 205: ok 4536 # correct SSSR count 205: ok 4537 # ring membership passed 205: ok 4538 # correct ring bond data 205: ok 4539 # correct ring bond data 205: ok 4540 # correct ring bond data 205: ok 4541 # correct ring bond data 205: ok 4542 # correct ring bond data 205: ok 4543 # correct ring bond data 205: ok 4544 # correct ring bond data 205: ok 4545 # correct ring bond data 205: ok 4546 # correct ring bond data 205: ok 4547 # correct ring bond data 205: ok 4548 # correct ring bond data 205: ok 4549 # correct ring bond data 205: ok 4550 # correct ring bond data 205: ok 4551 # correct ring bond data 205: ok 4552 # correct ring bond data 205: ok 4553 # correct ring bond data 205: ok 4554 # correct ring bond data 205: ok 4555 # correct ring bond data 205: ok 4556 # correct ring bond data 205: ok 4557 # correct ring bond data 205: ok 4558 # correct ring bond data 205: ok 4559 # SSSR size matches reference 205: ok 4560 # correct SSSR count 205: ok 4561 # ring membership passed 205: ok 4562 # correct SSSR count 205: ok 4563 # ring membership passed 205: ok 4564 # correct SSSR count 205: ok 4565 # ring membership passed 205: ok 4566 # correct SSSR count 205: ok 4567 # ring membership passed 205: ok 4568 # correct SSSR count 205: ok 4569 # ring membership passed 205: ok 4570 # correct SSSR count 205: ok 4571 # ring membership passed 205: ok 4572 # correct SSSR count 205: ok 4573 # ring membership passed 205: ok 4574 # correct SSSR count 205: ok 4575 # ring membership passed 205: ok 4576 # correct SSSR count 205: ok 4577 # ring membership passed 205: ok 4578 # correct SSSR count 205: ok 4579 # ring membership passed 205: ok 4580 # correct SSSR count 205: ok 4581 # ring membership passed 205: ok 4582 # correct SSSR count 205: ok 4583 # ring membership passed 205: ok 4584 # correct SSSR count 205: ok 4585 # ring membership passed 205: ok 4586 # correct SSSR count 205: ok 4587 # ring membership passed 205: ok 4588 # correct SSSR count 205: ok 4589 # ring membership passed 205: ok 4590 # correct SSSR count 205: ok 4591 # ring membership passed 205: ok 4592 # correct SSSR count 205: ok 4593 # ring membership passed 205: ok 4594 # correct SSSR count 205: ok 4595 # ring membership passed 205: ok 4596 # correct SSSR count 205: ok 4597 # ring membership passed 205: ok 4598 # correct SSSR count 205: ok 4599 # ring membership passed 205: ok 4600 # correct ring bond data 205: ok 4601 # correct ring bond data 205: ok 4602 # correct ring bond data 205: ok 4603 # correct ring bond data 205: ok 4604 # correct ring bond data 205: ok 4605 # correct ring bond data 205: ok 4606 # correct ring bond data 205: ok 4607 # correct ring bond data 205: ok 4608 # correct ring bond data 205: ok 4609 # correct ring bond data 205: ok 4610 # correct ring bond data 205: ok 4611 # correct ring bond data 205: ok 4612 # correct ring bond data 205: ok 4613 # correct ring bond data 205: ok 4614 # correct ring bond data 205: ok 4615 # correct ring bond data 205: ok 4616 # correct ring bond data 205: ok 4617 # correct ring bond data 205: ok 4618 # correct ring bond data 205: ok 4619 # correct ring bond data 205: ok 4620 # correct ring bond data 205: ok 4621 # SSSR size matches reference 205: ok 4622 # correct SSSR count 205: ok 4623 # ring membership passed 205: ok 4624 # correct SSSR count 205: ok 4625 # ring membership passed 205: ok 4626 # correct SSSR count 205: ok 4627 # ring membership passed 205: ok 4628 # correct SSSR count 205: ok 4629 # ring membership passed 205: ok 4630 # correct SSSR count 205: ok 4631 # ring membership passed 205: ok 4632 # correct SSSR count 205: ok 4633 # ring membership passed 205: ok 4634 # correct SSSR count 205: ok 4635 # ring membership passed 205: ok 4636 # correct SSSR count 205: ok 4637 # ring membership passed 205: ok 4638 # correct SSSR count 205: ok 4639 # ring membership passed 205: ok 4640 # correct SSSR count 205: ok 4641 # ring membership passed 205: ok 4642 # correct SSSR count 205: ok 4643 # ring membership passed 205: ok 4644 # correct SSSR count 205: ok 4645 # ring membership passed 205: ok 4646 # correct SSSR count 205: ok 4647 # ring membership passed 205: ok 4648 # correct SSSR count 205: ok 4649 # ring membership passed 205: ok 4650 # correct SSSR count 205: ok 4651 # ring membership passed 205: ok 4652 # correct SSSR count 205: ok 4653 # ring membership passed 205: ok 4654 # correct SSSR count 205: ok 4655 # ring membership passed 205: ok 4656 # correct SSSR count 205: ok 4657 # ring membership passed 205: ok 4658 # correct SSSR count 205: ok 4659 # ring membership passed 205: ok 4660 # correct SSSR count 205: ok 4661 # ring membership passed 205: ok 4662 # correct ring bond data 205: ok 4663 # correct ring bond data 205: ok 4664 # correct ring bond data 205: ok 4665 # correct ring bond data 205: ok 4666 # correct ring bond data 205: ok 4667 # correct ring bond data 205: ok 4668 # correct ring bond data 205: ok 4669 # correct ring bond data 205: ok 4670 # correct ring bond data 205: ok 4671 # correct ring bond data 205: ok 4672 # correct ring bond data 205: ok 4673 # correct ring bond data 205: ok 4674 # correct ring bond data 205: ok 4675 # correct ring bond data 205: ok 4676 # correct ring bond data 205: ok 4677 # SSSR size matches reference 205: ok 4678 # correct SSSR count 205: ok 4679 # ring membership passed 205: ok 4680 # correct SSSR count 205: ok 4681 # ring membership passed 205: ok 4682 # correct SSSR count 205: ok 4683 # ring membership passed 205: ok 4684 # correct SSSR count 205: ok 4685 # ring membership passed 205: ok 4686 # correct SSSR count 205: ok 4687 # ring membership passed 205: ok 4688 # correct SSSR count 205: ok 4689 # ring membership passed 205: ok 4690 # correct SSSR count 205: ok 4691 # ring membership passed 205: ok 4692 # correct SSSR count 205: ok 4693 # ring membership passed 205: ok 4694 # correct SSSR count 205: ok 4695 # ring membership passed 205: ok 4696 # correct SSSR count 205: ok 4697 # ring membership passed 205: ok 4698 # correct SSSR count 205: ok 4699 # ring membership passed 205: ok 4700 # correct SSSR count 205: ok 4701 # ring membership passed 205: ok 4702 # correct SSSR count 205: ok 4703 # ring membership passed 205: ok 4704 # correct SSSR count 205: ok 4705 # ring membership passed 205: ok 4706 # correct ring bond data 205: ok 4707 # correct ring bond data 205: ok 4708 # correct ring bond data 205: ok 4709 # correct ring bond data 205: ok 4710 # correct ring bond data 205: ok 4711 # correct ring bond data 205: ok 4712 # correct ring bond data 205: ok 4713 # correct ring bond data 205: ok 4714 # correct ring bond data 205: ok 4715 # correct ring bond data 205: ok 4716 # correct ring bond data 205: ok 4717 # correct ring bond data 205: ok 4718 # correct ring bond data 205: ok 4719 # correct ring bond data 205: ok 4720 # correct ring bond data 205: ok 4721 # correct ring bond data 205: ok 4722 # correct ring bond data 205: ok 4723 # correct ring bond data 205: ok 4724 # SSSR size matches reference 205: ok 4725 # correct SSSR count 205: ok 4726 # ring membership passed 205: ok 4727 # correct SSSR count 205: ok 4728 # ring membership passed 205: ok 4729 # correct SSSR count 205: ok 4730 # ring membership passed 205: ok 4731 # correct SSSR count 205: ok 4732 # ring membership passed 205: ok 4733 # correct SSSR count 205: ok 4734 # ring membership passed 205: ok 4735 # correct SSSR count 205: ok 4736 # ring membership passed 205: ok 4737 # correct SSSR count 205: ok 4738 # ring membership passed 205: ok 4739 # correct SSSR count 205: ok 4740 # ring membership passed 205: ok 4741 # correct SSSR count 205: ok 4742 # ring membership passed 205: ok 4743 # correct SSSR count 205: ok 4744 # ring membership passed 205: ok 4745 # correct SSSR count 205: ok 4746 # ring membership passed 205: ok 4747 # correct SSSR count 205: ok 4748 # ring membership passed 205: ok 4749 # correct SSSR count 205: ok 4750 # ring membership passed 205: ok 4751 # correct SSSR count 205: ok 4752 # ring membership passed 205: ok 4753 # correct SSSR count 205: ok 4754 # ring membership passed 205: ok 4755 # correct SSSR count 205: ok 4756 # ring membership passed 205: ok 4757 # correct SSSR count 205: ok 4758 # ring membership passed 205: ok 4759 # correct ring bond data 205: ok 4760 # correct ring bond data 205: ok 4761 # correct ring bond data 205: ok 4762 # correct ring bond data 205: ok 4763 # correct ring bond data 205: ok 4764 # correct ring bond data 205: ok 4765 # correct ring bond data 205: ok 4766 # correct ring bond data 205: ok 4767 # correct ring bond data 205: ok 4768 # correct ring bond data 205: ok 4769 # correct ring bond data 205: ok 4770 # correct ring bond data 205: ok 4771 # correct ring bond data 205: ok 4772 # correct ring bond data 205: ok 4773 # correct ring bond data 205: ok 4774 # correct ring bond data 205: ok 4775 # correct ring bond data 205: ok 4776 # correct ring bond data 205: ok 4777 # SSSR size matches reference 205: ok 4778 # correct SSSR count 205: ok 4779 # ring membership passed 205: ok 4780 # correct SSSR count 205: ok 4781 # ring membership passed 205: ok 4782 # correct SSSR count 205: ok 4783 # ring membership passed 205: ok 4784 # correct SSSR count 205: ok 4785 # ring membership passed 205: ok 4786 # correct SSSR count 205: ok 4787 # ring membership passed 205: ok 4788 # correct SSSR count 205: ok 4789 # ring membership passed 205: ok 4790 # correct SSSR count 205: ok 4791 # ring membership passed 205: ok 4792 # correct SSSR count 205: ok 4793 # ring membership passed 205: ok 4794 # correct SSSR count 205: ok 4795 # ring membership passed 205: ok 4796 # correct SSSR count 205: ok 4797 # ring membership passed 205: ok 4798 # correct SSSR count 205: ok 4799 # ring membership passed 205: ok 4800 # correct SSSR count 205: ok 4801 # ring membership passed 205: ok 4802 # correct SSSR count 205: ok 4803 # ring membership passed 205: ok 4804 # correct SSSR count 205: ok 4805 # ring membership passed 205: ok 4806 # correct SSSR count 205: ok 4807 # ring membership passed 205: ok 4808 # correct SSSR count 205: ok 4809 # ring membership passed 205: ok 4810 # correct SSSR count 205: ok 4811 # ring membership passed 205: ok 4812 # correct ring bond data 205: ok 4813 # correct ring bond data 205: ok 4814 # correct ring bond data 205: ok 4815 # correct ring bond data 205: ok 4816 # correct ring bond data 205: ok 4817 # correct ring bond data 205: ok 4818 # correct ring bond data 205: ok 4819 # correct ring bond data 205: ok 4820 # correct ring bond data 205: ok 4821 # correct ring bond data 205: ok 4822 # correct ring bond data 205: ok 4823 # correct ring bond data 205: ok 4824 # correct ring bond data 205: ok 4825 # correct ring bond data 205: ok 4826 # correct ring bond data 205: ok 4827 # correct ring bond data 205: ok 4828 # correct ring bond data 205: ok 4829 # correct ring bond data 205: ok 4830 # correct ring bond data 205: ok 4831 # correct ring bond data 205: ok 4832 # SSSR size matches reference 205: ok 4833 # correct SSSR count 205: ok 4834 # ring membership passed 205: ok 4835 # correct SSSR count 205: ok 4836 # ring membership passed 205: ok 4837 # correct SSSR count 205: ok 4838 # ring membership passed 205: ok 4839 # correct SSSR count 205: ok 4840 # ring membership passed 205: ok 4841 # correct SSSR count 205: ok 4842 # ring membership passed 205: ok 4843 # correct SSSR count 205: ok 4844 # ring membership passed 205: ok 4845 # correct SSSR count 205: ok 4846 # ring membership passed 205: ok 4847 # correct SSSR count 205: ok 4848 # ring membership passed 205: ok 4849 # correct SSSR count 205: ok 4850 # ring membership passed 205: ok 4851 # correct SSSR count 205: ok 4852 # ring membership passed 205: ok 4853 # correct SSSR count 205: ok 4854 # ring membership passed 205: ok 4855 # correct SSSR count 205: ok 4856 # ring membership passed 205: ok 4857 # correct SSSR count 205: ok 4858 # ring membership passed 205: ok 4859 # correct SSSR count 205: ok 4860 # ring membership passed 205: ok 4861 # correct SSSR count 205: ok 4862 # ring membership passed 205: ok 4863 # correct SSSR count 205: ok 4864 # ring membership passed 205: ok 4865 # correct SSSR count 205: ok 4866 # ring membership passed 205: ok 4867 # correct SSSR count 205: ok 4868 # ring membership passed 205: ok 4869 # correct SSSR count 205: ok 4870 # ring membership passed 205: ok 4871 # correct ring bond data 205: ok 4872 # correct ring bond data 205: ok 4873 # correct ring bond data 205: ok 4874 # correct ring bond data 205: ok 4875 # correct ring bond data 205: ok 4876 # correct ring bond data 205: ok 4877 # correct ring bond data 205: ok 4878 # correct ring bond data 205: ok 4879 # correct ring bond data 205: ok 4880 # correct ring bond data 205: ok 4881 # correct ring bond data 205: ok 4882 # correct ring bond data 205: ok 4883 # correct ring bond data 205: ok 4884 # correct ring bond data 205: ok 4885 # correct ring bond data 205: ok 4886 # correct ring bond data 205: ok 4887 # correct ring bond data 205: ok 4888 # correct ring bond data 205: ok 4889 # correct ring bond data 205: ok 4890 # correct ring bond data 205: ok 4891 # correct ring bond data 205: ok 4892 # SSSR size matches reference 205: ok 4893 # correct SSSR count 205: ok 4894 # ring membership passed 205: ok 4895 # correct SSSR count 205: ok 4896 # ring membership passed 205: ok 4897 # correct SSSR count 205: ok 4898 # ring membership passed 205: ok 4899 # correct SSSR count 205: ok 4900 # ring membership passed 205: ok 4901 # correct SSSR count 205: ok 4902 # ring membership passed 205: ok 4903 # correct SSSR count 205: ok 4904 # ring membership passed 205: ok 4905 # correct SSSR count 205: ok 4906 # ring membership passed 205: ok 4907 # correct SSSR count 205: ok 4908 # ring membership passed 205: ok 4909 # correct SSSR count 205: ok 4910 # ring membership passed 205: ok 4911 # correct SSSR count 205: ok 4912 # ring membership passed 205: ok 4913 # correct SSSR count 205: ok 4914 # ring membership passed 205: ok 4915 # correct SSSR count 205: ok 4916 # ring membership passed 205: ok 4917 # correct SSSR count 205: ok 4918 # ring membership passed 205: ok 4919 # correct SSSR count 205: ok 4920 # ring membership passed 205: ok 4921 # correct SSSR count 205: ok 4922 # ring membership passed 205: ok 4923 # correct SSSR count 205: ok 4924 # ring membership passed 205: ok 4925 # correct SSSR count 205: ok 4926 # ring membership passed 205: ok 4927 # correct SSSR count 205: ok 4928 # ring membership passed 205: ok 4929 # correct SSSR count 205: ok 4930 # ring membership passed 205: ok 4931 # correct SSSR count 205: ok 4932 # ring membership passed 205: ok 4933 # correct ring bond data 205: ok 4934 # correct ring bond data 205: ok 4935 # correct ring bond data 205: ok 4936 # correct ring bond data 205: ok 4937 # correct ring bond data 205: ok 4938 # correct ring bond data 205: ok 4939 # correct ring bond data 205: ok 4940 # correct ring bond data 205: ok 4941 # correct ring bond data 205: ok 4942 # correct ring bond data 205: ok 4943 # correct ring bond data 205: ok 4944 # correct ring bond data 205: ok 4945 # correct ring bond data 205: ok 4946 # correct ring bond data 205: ok 4947 # correct ring bond data 205: ok 4948 # correct ring bond data 205: ok 4949 # correct ring bond data 205: ok 4950 # correct ring bond data 205: ok 4951 # correct ring bond data 205: ok 4952 # SSSR size matches reference 205: ok 4953 # correct SSSR count 205: ok 4954 # ring membership passed 205: ok 4955 # correct SSSR count 205: ok 4956 # ring membership passed 205: ok 4957 # correct SSSR count 205: ok 4958 # ring membership passed 205: ok 4959 # correct SSSR count 205: ok 4960 # ring membership passed 205: ok 4961 # correct SSSR count 205: ok 4962 # ring membership passed 205: ok 4963 # correct SSSR count 205: ok 4964 # ring membership passed 205: ok 4965 # correct SSSR count 205: ok 4966 # ring membership passed 205: ok 4967 # correct SSSR count 205: ok 4968 # ring membership passed 205: ok 4969 # correct SSSR count 205: ok 4970 # ring membership passed 205: ok 4971 # correct SSSR count 205: ok 4972 # ring membership passed 205: ok 4973 # correct SSSR count 205: ok 4974 # ring membership passed 205: ok 4975 # correct SSSR count 205: ok 4976 # ring membership passed 205: ok 4977 # correct SSSR count 205: ok 4978 # ring membership passed 205: ok 4979 # correct SSSR count 205: ok 4980 # ring membership passed 205: ok 4981 # correct SSSR count 205: ok 4982 # ring membership passed 205: ok 4983 # correct SSSR count 205: ok 4984 # ring membership passed 205: ok 4985 # correct SSSR count 205: ok 4986 # ring membership passed 205: ok 4987 # correct SSSR count 205: ok 4988 # ring membership passed 205: ok 4989 # correct ring bond data 205: ok 4990 # correct ring bond data 205: ok 4991 # correct ring bond data 205: ok 4992 # correct ring bond data 205: ok 4993 # correct ring bond data 205: ok 4994 # correct ring bond data 205: ok 4995 # correct ring bond data 205: ok 4996 # correct ring bond data 205: ok 4997 # correct ring bond data 205: ok 4998 # correct ring bond data 205: ok 4999 # correct ring bond data 205: ok 5000 # correct ring bond data 205: ok 5001 # correct ring bond data 205: ok 5002 # correct ring bond data 205: ok 5003 # correct ring bond data 205: ok 5004 # correct ring bond data 205: ok 5005 # correct ring bond data 205: ok 5006 # correct ring bond data 205: ok 5007 # correct ring bond data 205: ok 5008 # SSSR size matches reference 205: ok 5009 # correct SSSR count 205: ok 5010 # ring membership passed 205: ok 5011 # correct SSSR count 205: ok 5012 # ring membership passed 205: ok 5013 # correct SSSR count 205: ok 5014 # ring membership passed 205: ok 5015 # correct SSSR count 205: ok 5016 # ring membership passed 205: ok 5017 # correct SSSR count 205: ok 5018 # ring membership passed 205: ok 5019 # correct SSSR count 205: ok 5020 # ring membership passed 205: ok 5021 # correct SSSR count 205: ok 5022 # ring membership passed 205: ok 5023 # correct SSSR count 205: ok 5024 # ring membership passed 205: ok 5025 # correct SSSR count 205: ok 5026 # ring membership passed 205: ok 5027 # correct SSSR count 205: ok 5028 # ring membership passed 205: ok 5029 # correct SSSR count 205: ok 5030 # ring membership passed 205: ok 5031 # correct SSSR count 205: ok 5032 # ring membership passed 205: ok 5033 # correct SSSR count 205: ok 5034 # ring membership passed 205: ok 5035 # correct SSSR count 205: ok 5036 # ring membership passed 205: ok 5037 # correct SSSR count 205: ok 5038 # ring membership passed 205: ok 5039 # correct SSSR count 205: ok 5040 # ring membership passed 205: ok 5041 # correct SSSR count 205: ok 5042 # ring membership passed 205: ok 5043 # correct SSSR count 205: ok 5044 # ring membership passed 205: ok 5045 # correct ring bond data 205: ok 5046 # correct ring bond data 205: ok 5047 # correct ring bond data 205: ok 5048 # correct ring bond data 205: ok 5049 # correct ring bond data 205: ok 5050 # correct ring bond data 205: ok 5051 # correct ring bond data 205: ok 5052 # correct ring bond data 205: ok 5053 # correct ring bond data 205: ok 5054 # correct ring bond data 205: ok 5055 # correct ring bond data 205: ok 5056 # correct ring bond data 205: ok 5057 # correct ring bond data 205: ok 5058 # correct ring bond data 205: ok 5059 # correct ring bond data 205: ok 5060 # correct ring bond data 205: ok 5061 # correct ring bond data 205: ok 5062 # correct ring bond data 205: ok 5063 # correct ring bond data 205: ok 5064 # correct ring bond data 205: ok 5065 # SSSR size matches reference 205: ok 5066 # correct SSSR count 205: ok 5067 # ring membership passed 205: ok 5068 # correct SSSR count 205: ok 5069 # ring membership passed 205: ok 5070 # correct SSSR count 205: ok 5071 # ring membership passed 205: ok 5072 # correct SSSR count 205: ok 5073 # ring membership passed 205: ok 5074 # correct SSSR count 205: ok 5075 # ring membership passed 205: ok 5076 # correct SSSR count 205: ok 5077 # ring membership passed 205: ok 5078 # correct SSSR count 205: ok 5079 # ring membership passed 205: ok 5080 # correct SSSR count 205: ok 5081 # ring membership passed 205: ok 5082 # correct SSSR count 205: ok 5083 # ring membership passed 205: ok 5084 # correct SSSR count 205: ok 5085 # ring membership passed 205: ok 5086 # correct SSSR count 205: ok 5087 # ring membership passed 205: ok 5088 # correct SSSR count 205: ok 5089 # ring membership passed 205: ok 5090 # correct SSSR count 205: ok 5091 # ring membership passed 205: ok 5092 # correct SSSR count 205: ok 5093 # ring membership passed 205: ok 5094 # correct SSSR count 205: ok 5095 # ring membership passed 205: ok 5096 # correct SSSR count 205: ok 5097 # ring membership passed 205: ok 5098 # correct SSSR count 205: ok 5099 # ring membership passed 205: ok 5100 # correct SSSR count 205: ok 5101 # ring membership passed 205: ok 5102 # correct SSSR count 205: ok 5103 # ring membership passed 205: ok 5104 # correct ring bond data 205: ok 5105 # correct ring bond data 205: ok 5106 # correct ring bond data 205: ok 5107 # correct ring bond data 205: ok 5108 # correct ring bond data 205: ok 5109 # correct ring bond data 205: ok 5110 # correct ring bond data 205: ok 5111 # correct ring bond data 205: ok 5112 # correct ring bond data 205: ok 5113 # correct ring bond data 205: ok 5114 # correct ring bond data 205: ok 5115 # correct ring bond data 205: ok 5116 # correct ring bond data 205: ok 5117 # correct ring bond data 205: ok 5118 # correct ring bond data 205: ok 5119 # correct ring bond data 205: ok 5120 # correct ring bond data 205: ok 5121 # correct ring bond data 205: ok 5122 # correct ring bond data 205: ok 5123 # SSSR size matches reference 205: ok 5124 # correct SSSR count 205: ok 5125 # ring membership passed 205: ok 5126 # correct SSSR count 205: ok 5127 # ring membership passed 205: ok 5128 # correct SSSR count 205: ok 5129 # ring membership passed 205: ok 5130 # correct SSSR count 205: ok 5131 # ring membership passed 205: ok 5132 # correct SSSR count 205: ok 5133 # ring membership passed 205: ok 5134 # correct SSSR count 205: ok 5135 # ring membership passed 205: ok 5136 # correct SSSR count 205: ok 5137 # ring membership passed 205: ok 5138 # correct SSSR count 205: ok 5139 # ring membership passed 205: ok 5140 # correct SSSR count 205: ok 5141 # ring membership passed 205: ok 5142 # correct SSSR count 205: ok 5143 # ring membership passed 205: ok 5144 # correct SSSR count 205: ok 5145 # ring membership passed 205: ok 5146 # correct SSSR count 205: ok 5147 # ring membership passed 205: ok 5148 # correct SSSR count 205: ok 5149 # ring membership passed 205: ok 5150 # correct SSSR count 205: ok 5151 # ring membership passed 205: ok 5152 # correct SSSR count 205: ok 5153 # ring membership passed 205: ok 5154 # correct SSSR count 205: ok 5155 # ring membership passed 205: ok 5156 # correct SSSR count 205: ok 5157 # ring membership passed 205: ok 5158 # correct SSSR count 205: ok 5159 # ring membership passed 205: ok 5160 # correct ring bond data 205: ok 5161 # correct ring bond data 205: ok 5162 # correct ring bond data 205: ok 5163 # correct ring bond data 205: ok 5164 # correct ring bond data 205: ok 5165 # correct ring bond data 205: ok 5166 # correct ring bond data 205: ok 5167 # correct ring bond data 205: ok 5168 # correct ring bond data 205: ok 5169 # correct ring bond data 205: ok 5170 # correct ring bond data 205: ok 5171 # correct ring bond data 205: ok 5172 # correct ring bond data 205: ok 5173 # correct ring bond data 205: ok 5174 # correct ring bond data 205: ok 5175 # correct ring bond data 205: ok 5176 # correct ring bond data 205: ok 5177 # correct ring bond data 205: ok 5178 # correct ring bond data 205: ok 5179 # correct ring bond data 205: ok 5180 # correct ring bond data 205: ok 5181 # SSSR size matches reference 205: ok 5182 # correct SSSR count 205: ok 5183 # ring membership passed 205: ok 5184 # correct SSSR count 205: ok 5185 # ring membership passed 205: ok 5186 # correct SSSR count 205: ok 5187 # ring membership passed 205: ok 5188 # correct SSSR count 205: ok 5189 # ring membership passed 205: ok 5190 # correct SSSR count 205: ok 5191 # ring membership passed 205: ok 5192 # correct SSSR count 205: ok 5193 # ring membership passed 205: ok 5194 # correct SSSR count 205: ok 5195 # ring membership passed 205: ok 5196 # correct SSSR count 205: ok 5197 # ring membership passed 205: ok 5198 # correct SSSR count 205: ok 5199 # ring membership passed 205: ok 5200 # correct SSSR count 205: ok 5201 # ring membership passed 205: ok 5202 # correct SSSR count 205: ok 5203 # ring membership passed 205: ok 5204 # correct SSSR count 205: ok 5205 # ring membership passed 205: ok 5206 # correct SSSR count 205: ok 5207 # ring membership passed 205: ok 5208 # correct SSSR count 205: ok 5209 # ring membership passed 205: ok 5210 # correct SSSR count 205: ok 5211 # ring membership passed 205: ok 5212 # correct SSSR count 205: ok 5213 # ring membership passed 205: ok 5214 # correct SSSR count 205: ok 5215 # ring membership passed 205: ok 5216 # correct SSSR count 205: ok 5217 # ring membership passed 205: ok 5218 # correct SSSR count 205: ok 5219 # ring membership passed 205: ok 5220 # correct SSSR count 205: ok 5221 # ring membership passed 205: ok 5222 # correct ring bond data 205: ok 5223 # correct ring bond data 205: ok 5224 # correct ring bond data 205: ok 5225 # correct ring bond data 205: ok 5226 # correct ring bond data 205: ok 5227 # correct ring bond data 205: ok 5228 # correct ring bond data 205: ok 5229 # correct ring bond data 205: ok 5230 # correct ring bond data 205: ok 5231 # correct ring bond data 205: ok 5232 # correct ring bond data 205: ok 5233 # correct ring bond data 205: ok 5234 # SSSR size matches reference 205: ok 5235 # correct SSSR count 205: ok 5236 # ring membership passed 205: ok 5237 # correct SSSR count 205: ok 5238 # ring membership passed 205: ok 5239 # correct SSSR count 205: ok 5240 # ring membership passed 205: ok 5241 # correct SSSR count 205: ok 5242 # ring membership passed 205: ok 5243 # correct SSSR count 205: ok 5244 # ring membership passed 205: ok 5245 # correct SSSR count 205: ok 5246 # ring membership passed 205: ok 5247 # correct SSSR count 205: ok 5248 # ring membership passed 205: ok 5249 # correct SSSR count 205: ok 5250 # ring membership passed 205: ok 5251 # correct SSSR count 205: ok 5252 # ring membership passed 205: ok 5253 # correct SSSR count 205: ok 5254 # ring membership passed 205: ok 5255 # correct SSSR count 205: ok 5256 # ring membership passed 205: ok 5257 # correct SSSR count 205: ok 5258 # ring membership passed 205: ok 5259 # correct ring bond data 205: ok 5260 # correct ring bond data 205: ok 5261 # correct ring bond data 205: ok 5262 # correct ring bond data 205: ok 5263 # correct ring bond data 205: ok 5264 # correct ring bond data 205: ok 5265 # correct ring bond data 205: ok 5266 # correct ring bond data 205: ok 5267 # correct ring bond data 205: ok 5268 # correct ring bond data 205: ok 5269 # correct ring bond data 205: ok 5270 # correct ring bond data 205: ok 5271 # SSSR size matches reference 205: ok 5272 # correct SSSR count 205: ok 5273 # ring membership passed 205: ok 5274 # correct SSSR count 205: ok 5275 # ring membership passed 205: ok 5276 # correct SSSR count 205: ok 5277 # ring membership passed 205: ok 5278 # correct SSSR count 205: ok 5279 # ring membership passed 205: ok 5280 # correct SSSR count 205: ok 5281 # ring membership passed 205: ok 5282 # correct SSSR count 205: ok 5283 # ring membership passed 205: ok 5284 # correct SSSR count 205: ok 5285 # ring membership passed 205: ok 5286 # correct SSSR count 205: ok 5287 # ring membership passed 205: ok 5288 # correct SSSR count 205: ok 5289 # ring membership passed 205: ok 5290 # correct SSSR count 205: ok 5291 # ring membership passed 205: ok 5292 # correct SSSR count 205: ok 5293 # ring membership passed 205: ok 5294 # correct SSSR count 205: ok 5295 # ring membership passed 205: ok 5296 # correct ring bond data 205: ok 5297 # correct ring bond data 205: ok 5298 # correct ring bond data 205: ok 5299 # correct ring bond data 205: ok 5300 # correct ring bond data 205: ok 5301 # correct ring bond data 205: ok 5302 # correct ring bond data 205: ok 5303 # correct ring bond data 205: ok 5304 # correct ring bond data 205: ok 5305 # correct ring bond data 205: ok 5306 # correct ring bond data 205: ok 5307 # correct ring bond data 205: ok 5308 # correct ring bond data 205: ok 5309 # correct ring bond data 205: ok 5310 # correct ring bond data 205: ok 5311 # correct ring bond data 205: ok 5312 # correct ring bond data 205: ok 5313 # correct ring bond data 205: ok 5314 # correct ring bond data 205: ok 5315 # correct ring bond data 205: ok 5316 # correct ring bond data 205: ok 5317 # SSSR size matches reference 205: ok 5318 # correct SSSR count 205: ok 5319 # ring membership passed 205: ok 5320 # correct SSSR count 205: ok 5321 # ring membership passed 205: ok 5322 # correct SSSR count 205: ok 5323 # ring membership passed 205: ok 5324 # correct SSSR count 205: ok 5325 # ring membership passed 205: ok 5326 # correct SSSR count 205: ok 5327 # ring membership passed 205: ok 5328 # correct SSSR count 205: ok 5329 # ring membership passed 205: ok 5330 # correct SSSR count 205: ok 5331 # ring membership passed 205: ok 5332 # correct SSSR count 205: ok 5333 # ring membership passed 205: ok 5334 # correct SSSR count 205: ok 5335 # ring membership passed 205: ok 5336 # correct SSSR count 205: ok 5337 # ring membership passed 205: ok 5338 # correct SSSR count 205: ok 5339 # ring membership passed 205: ok 5340 # correct SSSR count 205: ok 5341 # ring membership passed 205: ok 5342 # correct SSSR count 205: ok 5343 # ring membership passed 205: ok 5344 # correct SSSR count 205: ok 5345 # ring membership passed 205: ok 5346 # correct SSSR count 205: ok 5347 # ring membership passed 205: ok 5348 # correct SSSR count 205: ok 5349 # ring membership passed 205: ok 5350 # correct SSSR count 205: ok 5351 # ring membership passed 205: ok 5352 # correct SSSR count 205: ok 5353 # ring membership passed 205: ok 5354 # correct SSSR count 205: ok 5355 # ring membership passed 205: ok 5356 # correct SSSR count 205: ok 5357 # ring membership passed 205: ok 5358 # correct ring bond data 205: ok 5359 # correct ring bond data 205: ok 5360 # correct ring bond data 205: ok 5361 # correct ring bond data 205: ok 5362 # correct ring bond data 205: ok 5363 # correct ring bond data 205: ok 5364 # correct ring bond data 205: ok 5365 # correct ring bond data 205: ok 5366 # correct ring bond data 205: ok 5367 # correct ring bond data 205: ok 5368 # correct ring bond data 205: ok 5369 # correct ring bond data 205: ok 5370 # correct ring bond data 205: ok 5371 # correct ring bond data 205: ok 5372 # correct ring bond data 205: ok 5373 # correct ring bond data 205: ok 5374 # correct ring bond data 205: ok 5375 # correct ring bond data 205: ok 5376 # correct ring bond data 205: ok 5377 # correct ring bond data 205: ok 5378 # correct ring bond data 205: ok 5379 # SSSR size matches reference 205: ok 5380 # correct SSSR count 205: ok 5381 # ring membership passed 205: ok 5382 # correct SSSR count 205: ok 5383 # ring membership passed 205: ok 5384 # correct SSSR count 205: ok 5385 # ring membership passed 205: ok 5386 # correct SSSR count 205: ok 5387 # ring membership passed 205: ok 5388 # correct SSSR count 205: ok 5389 # ring membership passed 205: ok 5390 # correct SSSR count 205: ok 5391 # ring membership passed 205: ok 5392 # correct SSSR count 205: ok 5393 # ring membership passed 205: ok 5394 # correct SSSR count 205: ok 5395 # ring membership passed 205: ok 5396 # correct SSSR count 205: ok 5397 # ring membership passed 205: ok 5398 # correct SSSR count 205: ok 5399 # ring membership passed 205: ok 5400 # correct SSSR count 205: ok 5401 # ring membership passed 205: ok 5402 # correct SSSR count 205: ok 5403 # ring membership passed 205: ok 5404 # correct SSSR count 205: ok 5405 # ring membership passed 205: ok 5406 # correct SSSR count 205: ok 5407 # ring membership passed 205: ok 5408 # correct SSSR count 205: ok 5409 # ring membership passed 205: ok 5410 # correct SSSR count 205: ok 5411 # ring membership passed 205: ok 5412 # correct SSSR count 205: ok 5413 # ring membership passed 205: ok 5414 # correct SSSR count 205: ok 5415 # ring membership passed 205: ok 5416 # correct SSSR count 205: ok 5417 # ring membership passed 205: ok 5418 # correct SSSR count 205: ok 5419 # ring membership passed 205: ok 5420 # correct ring bond data 205: ok 5421 # correct ring bond data 205: ok 5422 # correct ring bond data 205: ok 5423 # correct ring bond data 205: ok 5424 # correct ring bond data 205: ok 5425 # correct ring bond data 205: ok 5426 # correct ring bond data 205: ok 5427 # correct ring bond data 205: ok 5428 # correct ring bond data 205: ok 5429 # correct ring bond data 205: ok 5430 # correct ring bond data 205: ok 5431 # correct ring bond data 205: ok 5432 # correct ring bond data 205: ok 5433 # correct ring bond data 205: ok 5434 # correct ring bond data 205: ok 5435 # SSSR size matches reference 205: ok 5436 # correct SSSR count 205: ok 5437 # ring membership passed 205: ok 5438 # correct SSSR count 205: ok 5439 # ring membership passed 205: ok 5440 # correct SSSR count 205: ok 5441 # ring membership passed 205: ok 5442 # correct SSSR count 205: ok 5443 # ring membership passed 205: ok 5444 # correct SSSR count 205: ok 5445 # ring membership passed 205: ok 5446 # correct SSSR count 205: ok 5447 # ring membership passed 205: ok 5448 # correct SSSR count 205: ok 5449 # ring membership passed 205: ok 5450 # correct SSSR count 205: ok 5451 # ring membership passed 205: ok 5452 # correct SSSR count 205: ok 5453 # ring membership passed 205: ok 5454 # correct SSSR count 205: ok 5455 # ring membership passed 205: ok 5456 # correct SSSR count 205: ok 5457 # ring membership passed 205: ok 5458 # correct SSSR count 205: ok 5459 # ring membership passed 205: ok 5460 # correct SSSR count 205: ok 5461 # ring membership passed 205: ok 5462 # correct SSSR count 205: ok 5463 # ring membership passed 205: ok 5464 # correct SSSR count 205: ok 5465 # ring membership passed 205: ok 5466 # correct ring bond data 205: ok 5467 # correct ring bond data 205: ok 5468 # correct ring bond data 205: ok 5469 # correct ring bond data 205: ok 5470 # correct ring bond data 205: ok 5471 # correct ring bond data 205: ok 5472 # correct ring bond data 205: ok 5473 # correct ring bond data 205: ok 5474 # correct ring bond data 205: ok 5475 # correct ring bond data 205: ok 5476 # correct ring bond data 205: ok 5477 # correct ring bond data 205: ok 5478 # correct ring bond data 205: ok 5479 # correct ring bond data 205: ok 5480 # correct ring bond data 205: ok 5481 # correct ring bond data 205: ok 5482 # correct ring bond data 205: ok 5483 # correct ring bond data 205: ok 5484 # correct ring bond data 205: ok 5485 # SSSR size matches reference 205: ok 5486 # correct SSSR count 205: ok 5487 # ring membership passed 205: ok 5488 # correct SSSR count 205: ok 5489 # ring membership passed 205: ok 5490 # correct SSSR count 205: ok 5491 # ring membership passed 205: ok 5492 # correct SSSR count 205: ok 5493 # ring membership passed 205: ok 5494 # correct SSSR count 205: ok 5495 # ring membership passed 205: ok 5496 # correct SSSR count 205: ok 5497 # ring membership passed 205: ok 5498 # correct SSSR count 205: ok 5499 # ring membership passed 205: ok 5500 # correct SSSR count 205: ok 5501 # ring membership passed 205: ok 5502 # correct SSSR count 205: ok 5503 # ring membership passed 205: ok 5504 # correct SSSR count 205: ok 5505 # ring membership passed 205: ok 5506 # correct SSSR count 205: ok 5507 # ring membership passed 205: ok 5508 # correct SSSR count 205: ok 5509 # ring membership passed 205: ok 5510 # correct SSSR count 205: ok 5511 # ring membership passed 205: ok 5512 # correct SSSR count 205: ok 5513 # ring membership passed 205: ok 5514 # correct SSSR count 205: ok 5515 # ring membership passed 205: ok 5516 # correct SSSR count 205: ok 5517 # ring membership passed 205: ok 5518 # correct SSSR count 205: ok 5519 # ring membership passed 205: ok 5520 # correct SSSR count 205: ok 5521 # ring membership passed 205: ok 5522 # correct SSSR count 205: ok 5523 # ring membership passed 205: ok 5524 # correct ring bond data 205: ok 5525 # correct ring bond data 205: ok 5526 # correct ring bond data 205: ok 5527 # correct ring bond data 205: ok 5528 # correct ring bond data 205: ok 5529 # correct ring bond data 205: ok 5530 # correct ring bond data 205: ok 5531 # correct ring bond data 205: ok 5532 # correct ring bond data 205: ok 5533 # correct ring bond data 205: ok 5534 # correct ring bond data 205: ok 5535 # correct ring bond data 205: ok 5536 # correct ring bond data 205: ok 5537 # correct ring bond data 205: ok 5538 # correct ring bond data 205: ok 5539 # correct ring bond data 205: ok 5540 # correct ring bond data 205: ok 5541 # correct ring bond data 205: ok 5542 # correct ring bond data 205: ok 5543 # correct ring bond data 205: ok 5544 # SSSR size matches reference 205: ok 5545 # correct SSSR count 205: ok 5546 # ring membership passed 205: ok 5547 # correct SSSR count 205: ok 5548 # ring membership passed 205: ok 5549 # correct SSSR count 205: ok 5550 # ring membership passed 205: ok 5551 # correct SSSR count 205: ok 5552 # ring membership passed 205: ok 5553 # correct SSSR count 205: ok 5554 # ring membership passed 205: ok 5555 # correct SSSR count 205: ok 5556 # ring membership passed 205: ok 5557 # correct SSSR count 205: ok 5558 # ring membership passed 205: ok 5559 # correct SSSR count 205: ok 5560 # ring membership passed 205: ok 5561 # correct SSSR count 205: ok 5562 # ring membership passed 205: ok 5563 # correct SSSR count 205: ok 5564 # ring membership passed 205: ok 5565 # correct SSSR count 205: ok 5566 # ring membership passed 205: ok 5567 # correct SSSR count 205: ok 5568 # ring membership passed 205: ok 5569 # correct SSSR count 205: ok 5570 # ring membership passed 205: ok 5571 # correct SSSR count 205: ok 5572 # ring membership passed 205: ok 5573 # correct SSSR count 205: ok 5574 # ring membership passed 205: ok 5575 # correct SSSR count 205: ok 5576 # ring membership passed 205: ok 5577 # correct SSSR count 205: ok 5578 # ring membership passed 205: ok 5579 # correct SSSR count 205: ok 5580 # ring membership passed 205: ok 5581 # correct SSSR count 205: ok 5582 # ring membership passed 205: ok 5583 # correct SSSR count 205: ok 5584 # ring membership passed 205: ok 5585 # correct ring bond data 205: ok 5586 # correct ring bond data 205: ok 5587 # correct ring bond data 205: ok 5588 # correct ring bond data 205: ok 5589 # correct ring bond data 205: ok 5590 # correct ring bond data 205: ok 5591 # correct ring bond data 205: ok 5592 # correct ring bond data 205: ok 5593 # correct ring bond data 205: ok 5594 # correct ring bond data 205: ok 5595 # correct ring bond data 205: ok 5596 # correct ring bond data 205: ok 5597 # correct ring bond data 205: ok 5598 # correct ring bond data 205: ok 5599 # correct ring bond data 205: ok 5600 # correct ring bond data 205: ok 5601 # correct ring bond data 205: ok 5602 # correct ring bond data 205: ok 5603 # correct ring bond data 205: ok 5604 # correct ring bond data 205: ok 5605 # correct ring bond data 205: ok 5606 # SSSR size matches reference 205: ok 5607 # correct SSSR count 205: ok 5608 # ring membership passed 205: ok 5609 # correct SSSR count 205: ok 5610 # ring membership passed 205: ok 5611 # correct SSSR count 205: ok 5612 # ring membership passed 205: ok 5613 # correct SSSR count 205: ok 5614 # ring membership passed 205: ok 5615 # correct SSSR count 205: ok 5616 # ring membership passed 205: ok 5617 # correct SSSR count 205: ok 5618 # ring membership passed 205: ok 5619 # correct SSSR count 205: ok 5620 # ring membership passed 205: ok 5621 # correct SSSR count 205: ok 5622 # ring membership passed 205: ok 5623 # correct SSSR count 205: ok 5624 # ring membership passed 205: ok 5625 # correct SSSR count 205: ok 5626 # ring membership passed 205: ok 5627 # correct SSSR count 205: ok 5628 # ring membership passed 205: ok 5629 # correct SSSR count 205: ok 5630 # ring membership passed 205: ok 5631 # correct SSSR count 205: ok 5632 # ring membership passed 205: ok 5633 # correct SSSR count 205: ok 5634 # ring membership passed 205: ok 5635 # correct SSSR count 205: ok 5636 # ring membership passed 205: ok 5637 # correct SSSR count 205: ok 5638 # ring membership passed 205: ok 5639 # correct SSSR count 205: ok 5640 # ring membership passed 205: ok 5641 # correct SSSR count 205: ok 5642 # ring membership passed 205: ok 5643 # correct SSSR count 205: ok 5644 # ring membership passed 205: ok 5645 # correct SSSR count 205: ok 5646 # ring membership passed 205: ok 5647 # correct SSSR count 205: ok 5648 # ring membership passed 205: ok 5649 # correct ring bond data 205: ok 5650 # correct ring bond data 205: ok 5651 # correct ring bond data 205: ok 5652 # correct ring bond data 205: ok 5653 # correct ring bond data 205: ok 5654 # correct ring bond data 205: ok 5655 # correct ring bond data 205: ok 5656 # correct ring bond data 205: ok 5657 # correct ring bond data 205: ok 5658 # correct ring bond data 205: ok 5659 # correct ring bond data 205: ok 5660 # correct ring bond data 205: ok 5661 # correct ring bond data 205: ok 5662 # correct ring bond data 205: ok 5663 # correct ring bond data 205: ok 5664 # correct ring bond data 205: ok 5665 # correct ring bond data 205: ok 5666 # correct ring bond data 205: ok 5667 # correct ring bond data 205: ok 5668 # SSSR size matches reference 205: ok 5669 # correct SSSR count 205: ok 5670 # ring membership passed 205: ok 5671 # correct SSSR count 205: ok 5672 # ring membership passed 205: ok 5673 # correct SSSR count 205: ok 5674 # ring membership passed 205: ok 5675 # correct SSSR count 205: ok 5676 # ring membership passed 205: ok 5677 # correct SSSR count 205: ok 5678 # ring membership passed 205: ok 5679 # correct SSSR count 205: ok 5680 # ring membership passed 205: ok 5681 # correct SSSR count 205: ok 5682 # ring membership passed 205: ok 5683 # correct SSSR count 205: ok 5684 # ring membership passed 205: ok 5685 # correct SSSR count 205: ok 5686 # ring membership passed 205: ok 5687 # correct SSSR count 205: ok 5688 # ring membership passed 205: ok 5689 # correct SSSR count 205: ok 5690 # ring membership passed 205: ok 5691 # correct SSSR count 205: ok 5692 # ring membership passed 205: ok 5693 # correct SSSR count 205: ok 5694 # ring membership passed 205: ok 5695 # correct SSSR count 205: ok 5696 # ring membership passed 205: ok 5697 # correct SSSR count 205: ok 5698 # ring membership passed 205: ok 5699 # correct SSSR count 205: ok 5700 # ring membership passed 205: ok 5701 # correct SSSR count 205: ok 5702 # ring membership passed 205: ok 5703 # correct SSSR count 205: ok 5704 # ring membership passed 205: ok 5705 # correct SSSR count 205: ok 5706 # ring membership passed 205: ok 5707 # correct ring bond data 205: ok 5708 # correct ring bond data 205: ok 5709 # correct ring bond data 205: ok 5710 # correct ring bond data 205: ok 5711 # correct ring bond data 205: ok 5712 # correct ring bond data 205: ok 5713 # correct ring bond data 205: ok 5714 # correct ring bond data 205: ok 5715 # correct ring bond data 205: ok 5716 # correct ring bond data 205: ok 5717 # correct ring bond data 205: ok 5718 # correct ring bond data 205: ok 5719 # correct ring bond data 205: ok 5720 # correct ring bond data 205: ok 5721 # correct ring bond data 205: ok 5722 # correct ring bond data 205: ok 5723 # correct ring bond data 205: ok 5724 # correct ring bond data 205: ok 5725 # correct ring bond data 205: ok 5726 # correct ring bond data 205: ok 5727 # correct ring bond data 205: ok 5728 # correct ring bond data 205: ok 5729 # SSSR size matches reference 205: ok 5730 # correct SSSR count 205: ok 5731 # ring membership passed 205: ok 5732 # correct SSSR count 205: ok 5733 # ring membership passed 205: ok 5734 # correct SSSR count 205: ok 5735 # ring membership passed 205: ok 5736 # correct SSSR count 205: ok 5737 # ring membership passed 205: ok 5738 # correct SSSR count 205: ok 5739 # ring membership passed 205: ok 5740 # correct SSSR count 205: ok 5741 # ring membership passed 205: ok 5742 # correct SSSR count 205: ok 5743 # ring membership passed 205: ok 5744 # correct SSSR count 205: ok 5745 # ring membership passed 205: ok 5746 # correct SSSR count 205: ok 5747 # ring membership passed 205: ok 5748 # correct SSSR count 205: ok 5749 # ring membership passed 205: ok 5750 # correct SSSR count 205: ok 5751 # ring membership passed 205: ok 5752 # correct SSSR count 205: ok 5753 # ring membership passed 205: ok 5754 # correct SSSR count 205: ok 5755 # ring membership passed 205: ok 5756 # correct SSSR count 205: ok 5757 # ring membership passed 205: ok 5758 # correct SSSR count 205: ok 5759 # ring membership passed 205: ok 5760 # correct SSSR count 205: ok 5761 # ring membership passed 205: ok 5762 # correct SSSR count 205: ok 5763 # ring membership passed 205: ok 5764 # correct SSSR count 205: ok 5765 # ring membership passed 205: ok 5766 # correct SSSR count 205: ok 5767 # ring membership passed 205: ok 5768 # correct SSSR count 205: ok 5769 # ring membership passed 205: ok 5770 # correct SSSR count 205: ok 5771 # ring membership passed 205: ok 5772 # correct SSSR count 205: ok 5773 # ring membership passed 205: ok 5774 # correct ring bond data 205: ok 5775 # correct ring bond data 205: ok 5776 # correct ring bond data 205: ok 5777 # correct ring bond data 205: ok 5778 # correct ring bond data 205: ok 5779 # correct ring bond data 205: ok 5780 # correct ring bond data 205: ok 5781 # correct ring bond data 205: ok 5782 # correct ring bond data 205: ok 5783 # correct ring bond data 205: ok 5784 # correct ring bond data 205: ok 5785 # correct ring bond data 205: ok 5786 # correct ring bond data 205: ok 5787 # correct ring bond data 205: ok 5788 # SSSR size matches reference 205: ok 5789 # correct SSSR count 205: ok 5790 # ring membership passed 205: ok 5791 # correct SSSR count 205: ok 5792 # ring membership passed 205: ok 5793 # correct SSSR count 205: ok 5794 # ring membership passed 205: ok 5795 # correct SSSR count 205: ok 5796 # ring membership passed 205: ok 5797 # correct SSSR count 205: ok 5798 # ring membership passed 205: ok 5799 # correct SSSR count 205: ok 5800 # ring membership passed 205: ok 5801 # correct SSSR count 205: ok 5802 # ring membership passed 205: ok 5803 # correct SSSR count 205: ok 5804 # ring membership passed 205: ok 5805 # correct SSSR count 205: ok 5806 # ring membership passed 205: ok 5807 # correct SSSR count 205: ok 5808 # ring membership passed 205: ok 5809 # correct SSSR count 205: ok 5810 # ring membership passed 205: ok 5811 # correct SSSR count 205: ok 5812 # ring membership passed 205: ok 5813 # correct SSSR count 205: ok 5814 # ring membership passed 205: ok 5815 # correct SSSR count 205: ok 5816 # ring membership passed 205: ok 5817 # correct ring bond data 205: ok 5818 # correct ring bond data 205: ok 5819 # correct ring bond data 205: ok 5820 # correct ring bond data 205: ok 5821 # correct ring bond data 205: ok 5822 # correct ring bond data 205: ok 5823 # correct ring bond data 205: ok 5824 # correct ring bond data 205: ok 5825 # correct ring bond data 205: ok 5826 # correct ring bond data 205: ok 5827 # correct ring bond data 205: ok 5828 # correct ring bond data 205: ok 5829 # correct ring bond data 205: ok 5830 # correct ring bond data 205: ok 5831 # correct ring bond data 205: ok 5832 # correct ring bond data 205: ok 5833 # correct ring bond data 205: ok 5834 # correct ring bond data 205: ok 5835 # correct ring bond data 205: ok 5836 # correct ring bond data 205: ok 5837 # correct ring bond data 205: ok 5838 # correct ring bond data 205: ok 5839 # correct ring bond data 205: ok 5840 # correct ring bond data 205: ok 5841 # SSSR size matches reference 205: ok 5842 # correct SSSR count 205: ok 5843 # ring membership passed 205: ok 5844 # correct SSSR count 205: ok 5845 # ring membership passed 205: ok 5846 # correct SSSR count 205: ok 5847 # ring membership passed 205: ok 5848 # correct SSSR count 205: ok 5849 # ring membership passed 205: ok 5850 # correct SSSR count 205: ok 5851 # ring membership passed 205: ok 5852 # correct SSSR count 205: ok 5853 # ring membership passed 205: ok 5854 # correct SSSR count 205: ok 5855 # ring membership passed 205: ok 5856 # correct SSSR count 205: ok 5857 # ring membership passed 205: ok 5858 # correct SSSR count 205: ok 5859 # ring membership passed 205: ok 5860 # correct SSSR count 205: ok 5861 # ring membership passed 205: ok 5862 # correct SSSR count 205: ok 5863 # ring membership passed 205: ok 5864 # correct SSSR count 205: ok 5865 # ring membership passed 205: ok 5866 # correct SSSR count 205: ok 5867 # ring membership passed 205: ok 5868 # correct SSSR count 205: ok 5869 # ring membership passed 205: ok 5870 # correct SSSR count 205: ok 5871 # ring membership passed 205: ok 5872 # correct SSSR count 205: ok 5873 # ring membership passed 205: ok 5874 # correct SSSR count 205: ok 5875 # ring membership passed 205: ok 5876 # correct SSSR count 205: ok 5877 # ring membership passed 205: ok 5878 # correct SSSR count 205: ok 5879 # ring membership passed 205: ok 5880 # correct SSSR count 205: ok 5881 # ring membership passed 205: ok 5882 # correct SSSR count 205: ok 5883 # ring membership passed 205: ok 5884 # correct SSSR count 205: ok 5885 # ring membership passed 205: ok 5886 # correct SSSR count 205: ok 5887 # ring membership passed 205: ok 5888 # correct ring bond data 205: ok 5889 # correct ring bond data 205: ok 5890 # correct ring bond data 205: ok 5891 # correct ring bond data 205: ok 5892 # correct ring bond data 205: ok 5893 # correct ring bond data 205: ok 5894 # correct ring bond data 205: ok 5895 # correct ring bond data 205: ok 5896 # correct ring bond data 205: ok 5897 # correct ring bond data 205: ok 5898 # correct ring bond data 205: ok 5899 # correct ring bond data 205: ok 5900 # correct ring bond data 205: ok 5901 # correct ring bond data 205: ok 5902 # correct ring bond data 205: ok 5903 # correct ring bond data 205: ok 5904 # correct ring bond data 205: ok 5905 # correct ring bond data 205: ok 5906 # correct ring bond data 205: ok 5907 # SSSR size matches reference 205: ok 5908 # correct SSSR count 205: ok 5909 # ring membership passed 205: ok 5910 # correct SSSR count 205: ok 5911 # ring membership passed 205: ok 5912 # correct SSSR count 205: ok 5913 # ring membership passed 205: ok 5914 # correct SSSR count 205: ok 5915 # ring membership passed 205: ok 5916 # correct SSSR count 205: ok 5917 # ring membership passed 205: ok 5918 # correct SSSR count 205: ok 5919 # ring membership passed 205: ok 5920 # correct SSSR count 205: ok 5921 # ring membership passed 205: ok 5922 # correct SSSR count 205: ok 5923 # ring membership passed 205: ok 5924 # correct SSSR count 205: ok 5925 # ring membership passed 205: ok 5926 # correct SSSR count 205: ok 5927 # ring membership passed 205: ok 5928 # correct SSSR count 205: ok 5929 # ring membership passed 205: ok 5930 # correct SSSR count 205: ok 5931 # ring membership passed 205: ok 5932 # correct SSSR count 205: ok 5933 # ring membership passed 205: ok 5934 # correct SSSR count 205: ok 5935 # ring membership passed 205: ok 5936 # correct SSSR count 205: ok 5937 # ring membership passed 205: ok 5938 # correct SSSR count 205: ok 5939 # ring membership passed 205: ok 5940 # correct SSSR count 205: ok 5941 # ring membership passed 205: ok 5942 # correct SSSR count 205: ok 5943 # ring membership passed 205: ok 5944 # correct ring bond data 205: ok 5945 # correct ring bond data 205: ok 5946 # correct ring bond data 205: ok 5947 # correct ring bond data 205: ok 5948 # correct ring bond data 205: ok 5949 # correct ring bond data 205: ok 5950 # correct ring bond data 205: ok 5951 # correct ring bond data 205: ok 5952 # correct ring bond data 205: ok 5953 # correct ring bond data 205: ok 5954 # correct ring bond data 205: ok 5955 # correct ring bond data 205: ok 5956 # correct ring bond data 205: ok 5957 # correct ring bond data 205: ok 5958 # correct ring bond data 205: ok 5959 # correct ring bond data 205: ok 5960 # correct ring bond data 205: ok 5961 # correct ring bond data 205: ok 5962 # correct ring bond data 205: ok 5963 # correct ring bond data 205: ok 5964 # SSSR size matches reference 205: ok 5965 # correct SSSR count 205: ok 5966 # ring membership passed 205: ok 5967 # correct SSSR count 205: ok 5968 # ring membership passed 205: ok 5969 # correct SSSR count 205: ok 5970 # ring membership passed 205: ok 5971 # correct SSSR count 205: ok 5972 # ring membership passed 205: ok 5973 # correct SSSR count 205: ok 5974 # ring membership passed 205: ok 5975 # correct SSSR count 205: ok 5976 # ring membership passed 205: ok 5977 # correct SSSR count 205: ok 5978 # ring membership passed 205: ok 5979 # correct SSSR count 205: ok 5980 # ring membership passed 205: ok 5981 # correct SSSR count 205: ok 5982 # ring membership passed 205: ok 5983 # correct SSSR count 205: ok 5984 # ring membership passed 205: ok 5985 # correct SSSR count 205: ok 5986 # ring membership passed 205: ok 5987 # correct SSSR count 205: ok 5988 # ring membership passed 205: ok 5989 # correct SSSR count 205: ok 5990 # ring membership passed 205: ok 5991 # correct SSSR count 205: ok 5992 # ring membership passed 205: ok 5993 # correct SSSR count 205: ok 5994 # ring membership passed 205: ok 5995 # correct SSSR count 205: ok 5996 # ring membership passed 205: ok 5997 # correct SSSR count 205: ok 5998 # ring membership passed 205: ok 5999 # correct SSSR count 205: ok 6000 # ring membership passed 205: ok 6001 # correct ring bond data 205: ok 6002 # correct ring bond data 205: ok 6003 # correct ring bond data 205: ok 6004 # correct ring bond data 205: ok 6005 # correct ring bond data 205: ok 6006 # correct ring bond data 205: ok 6007 # correct ring bond data 205: ok 6008 # correct ring bond data 205: ok 6009 # correct ring bond data 205: ok 6010 # correct ring bond data 205: ok 6011 # correct ring bond data 205: ok 6012 # correct ring bond data 205: ok 6013 # correct ring bond data 205: ok 6014 # correct ring bond data 205: ok 6015 # correct ring bond data 205: ok 6016 # correct ring bond data 205: ok 6017 # correct ring bond data 205: ok 6018 # correct ring bond data 205: ok 6019 # correct ring bond data 205: ok 6020 # correct ring bond data 205: ok 6021 # correct ring bond data 205: ok 6022 # SSSR size matches reference 205: ok 6023 # correct SSSR count 205: ok 6024 # ring membership passed 205: ok 6025 # correct SSSR count 205: ok 6026 # ring membership passed 205: ok 6027 # correct SSSR count 205: ok 6028 # ring membership passed 205: ok 6029 # correct SSSR count 205: ok 6030 # ring membership passed 205: ok 6031 # correct SSSR count 205: ok 6032 # ring membership passed 205: ok 6033 # correct SSSR count 205: ok 6034 # ring membership passed 205: ok 6035 # correct SSSR count 205: ok 6036 # ring membership passed 205: ok 6037 # correct SSSR count 205: ok 6038 # ring membership passed 205: ok 6039 # correct SSSR count 205: ok 6040 # ring membership passed 205: ok 6041 # correct SSSR count 205: ok 6042 # ring membership passed 205: ok 6043 # correct SSSR count 205: ok 6044 # ring membership passed 205: ok 6045 # correct SSSR count 205: ok 6046 # ring membership passed 205: ok 6047 # correct SSSR count 205: ok 6048 # ring membership passed 205: ok 6049 # correct SSSR count 205: ok 6050 # ring membership passed 205: ok 6051 # correct SSSR count 205: ok 6052 # ring membership passed 205: ok 6053 # correct SSSR count 205: ok 6054 # ring membership passed 205: ok 6055 # correct SSSR count 205: ok 6056 # ring membership passed 205: ok 6057 # correct SSSR count 205: ok 6058 # ring membership passed 205: ok 6059 # correct SSSR count 205: ok 6060 # ring membership passed 205: ok 6061 # correct ring bond data 205: ok 6062 # correct ring bond data 205: ok 6063 # correct ring bond data 205: ok 6064 # correct ring bond data 205: ok 6065 # correct ring bond data 205: ok 6066 # correct ring bond data 205: ok 6067 # correct ring bond data 205: ok 6068 # correct ring bond data 205: ok 6069 # correct ring bond data 205: ok 6070 # correct ring bond data 205: ok 6071 # correct ring bond data 205: ok 6072 # correct ring bond data 205: ok 6073 # correct ring bond data 205: ok 6074 # correct ring bond data 205: ok 6075 # SSSR size matches reference 205: ok 6076 # correct SSSR count 205: ok 6077 # ring membership passed 205: ok 6078 # correct SSSR count 205: ok 6079 # ring membership passed 205: ok 6080 # correct SSSR count 205: ok 6081 # ring membership passed 205: ok 6082 # correct SSSR count 205: ok 6083 # ring membership passed 205: ok 6084 # correct SSSR count 205: ok 6085 # ring membership passed 205: ok 6086 # correct SSSR count 205: ok 6087 # ring membership passed 205: ok 6088 # correct SSSR count 205: ok 6089 # ring membership passed 205: ok 6090 # correct SSSR count 205: ok 6091 # ring membership passed 205: ok 6092 # correct SSSR count 205: ok 6093 # ring membership passed 205: ok 6094 # correct SSSR count 205: ok 6095 # ring membership passed 205: ok 6096 # correct SSSR count 205: ok 6097 # ring membership passed 205: ok 6098 # correct SSSR count 205: ok 6099 # ring membership passed 205: ok 6100 # correct SSSR count 205: ok 6101 # ring membership passed 205: ok 6102 # correct SSSR count 205: ok 6103 # ring membership passed 205: ok 6104 # correct ring bond data 205: ok 6105 # correct ring bond data 205: ok 6106 # correct ring bond data 205: ok 6107 # correct ring bond data 205: ok 6108 # correct ring bond data 205: ok 6109 # correct ring bond data 205: ok 6110 # correct ring bond data 205: ok 6111 # correct ring bond data 205: ok 6112 # correct ring bond data 205: ok 6113 # correct ring bond data 205: ok 6114 # correct ring bond data 205: ok 6115 # correct ring bond data 205: ok 6116 # correct ring bond data 205: ok 6117 # correct ring bond data 205: ok 6118 # SSSR size matches reference 205: ok 6119 # correct SSSR count 205: ok 6120 # ring membership passed 205: ok 6121 # correct SSSR count 205: ok 6122 # ring membership passed 205: ok 6123 # correct SSSR count 205: ok 6124 # ring membership passed 205: ok 6125 # correct SSSR count 205: ok 6126 # ring membership passed 205: ok 6127 # correct SSSR count 205: ok 6128 # ring membership passed 205: ok 6129 # correct SSSR count 205: ok 6130 # ring membership passed 205: ok 6131 # correct SSSR count 205: ok 6132 # ring membership passed 205: ok 6133 # correct SSSR count 205: ok 6134 # ring membership passed 205: ok 6135 # correct SSSR count 205: ok 6136 # ring membership passed 205: ok 6137 # correct SSSR count 205: ok 6138 # ring membership passed 205: ok 6139 # correct SSSR count 205: ok 6140 # ring membership passed 205: ok 6141 # correct SSSR count 205: ok 6142 # ring membership passed 205: ok 6143 # correct SSSR count 205: ok 6144 # ring membership passed 205: ok 6145 # correct SSSR count 205: ok 6146 # ring membership passed 205: ok 6147 # correct ring bond data 205: ok 6148 # correct ring bond data 205: ok 6149 # correct ring bond data 205: ok 6150 # correct ring bond data 205: ok 6151 # correct ring bond data 205: ok 6152 # correct ring bond data 205: ok 6153 # correct ring bond data 205: ok 6154 # correct ring bond data 205: ok 6155 # correct ring bond data 205: ok 6156 # correct ring bond data 205: ok 6157 # correct ring bond data 205: ok 6158 # correct ring bond data 205: ok 6159 # correct ring bond data 205: ok 6160 # correct ring bond data 205: ok 6161 # SSSR size matches reference 205: ok 6162 # correct SSSR count 205: ok 6163 # ring membership passed 205: ok 6164 # correct SSSR count 205: ok 6165 # ring membership passed 205: ok 6166 # correct SSSR count 205: ok 6167 # ring membership passed 205: ok 6168 # correct SSSR count 205: ok 6169 # ring membership passed 205: ok 6170 # correct SSSR count 205: ok 6171 # ring membership passed 205: ok 6172 # correct SSSR count 205: ok 6173 # ring membership passed 205: ok 6174 # correct SSSR count 205: ok 6175 # ring membership passed 205: ok 6176 # correct SSSR count 205: ok 6177 # ring membership passed 205: ok 6178 # correct SSSR count 205: ok 6179 # ring membership passed 205: ok 6180 # correct SSSR count 205: ok 6181 # ring membership passed 205: ok 6182 # correct SSSR count 205: ok 6183 # ring membership passed 205: ok 6184 # correct SSSR count 205: ok 6185 # ring membership passed 205: ok 6186 # correct SSSR count 205: ok 6187 # ring membership passed 205: ok 6188 # correct SSSR count 205: ok 6189 # ring membership passed 205: ok 6190 # correct ring bond data 205: ok 6191 # correct ring bond data 205: ok 6192 # correct ring bond data 205: ok 6193 # correct ring bond data 205: ok 6194 # correct ring bond data 205: ok 6195 # correct ring bond data 205: ok 6196 # correct ring bond data 205: ok 6197 # correct ring bond data 205: ok 6198 # correct ring bond data 205: ok 6199 # correct ring bond data 205: ok 6200 # correct ring bond data 205: ok 6201 # correct ring bond data 205: ok 6202 # SSSR size matches reference 205: ok 6203 # correct SSSR count 205: ok 6204 # ring membership passed 205: ok 6205 # correct SSSR count 205: ok 6206 # ring membership passed 205: ok 6207 # correct SSSR count 205: ok 6208 # ring membership passed 205: ok 6209 # correct SSSR count 205: ok 6210 # ring membership passed 205: ok 6211 # correct SSSR count 205: ok 6212 # ring membership passed 205: ok 6213 # correct SSSR count 205: ok 6214 # ring membership passed 205: ok 6215 # correct SSSR count 205: ok 6216 # ring membership passed 205: ok 6217 # correct SSSR count 205: ok 6218 # ring membership passed 205: ok 6219 # correct SSSR count 205: ok 6220 # ring membership passed 205: ok 6221 # correct SSSR count 205: ok 6222 # ring membership passed 205: ok 6223 # correct SSSR count 205: ok 6224 # ring membership passed 205: ok 6225 # correct SSSR count 205: ok 6226 # ring membership passed 205: ok 6227 # correct ring bond data 205: ok 6228 # correct ring bond data 205: ok 6229 # correct ring bond data 205: ok 6230 # correct ring bond data 205: ok 6231 # correct ring bond data 205: ok 6232 # correct ring bond data 205: ok 6233 # correct ring bond data 205: ok 6234 # correct ring bond data 205: ok 6235 # correct ring bond data 205: ok 6236 # correct ring bond data 205: ok 6237 # correct ring bond data 205: ok 6238 # correct ring bond data 205: ok 6239 # correct ring bond data 205: ok 6240 # correct ring bond data 205: ok 6241 # correct ring bond data 205: ok 6242 # correct ring bond data 205: ok 6243 # correct ring bond data 205: ok 6244 # correct ring bond data 205: ok 6245 # SSSR size matches reference 205: ok 6246 # correct SSSR count 205: ok 6247 # ring membership passed 205: ok 6248 # correct SSSR count 205: ok 6249 # ring membership passed 205: ok 6250 # correct SSSR count 205: ok 6251 # ring membership passed 205: ok 6252 # correct SSSR count 205: ok 6253 # ring membership passed 205: ok 6254 # correct SSSR count 205: ok 6255 # ring membership passed 205: ok 6256 # correct SSSR count 205: ok 6257 # ring membership passed 205: ok 6258 # correct SSSR count 205: ok 6259 # ring membership passed 205: ok 6260 # correct SSSR count 205: ok 6261 # ring membership passed 205: ok 6262 # correct SSSR count 205: ok 6263 # ring membership passed 205: ok 6264 # correct SSSR count 205: ok 6265 # ring membership passed 205: ok 6266 # correct SSSR count 205: ok 6267 # ring membership passed 205: ok 6268 # correct SSSR count 205: ok 6269 # ring membership passed 205: ok 6270 # correct SSSR count 205: ok 6271 # ring membership passed 205: ok 6272 # correct SSSR count 205: ok 6273 # ring membership passed 205: ok 6274 # correct SSSR count 205: ok 6275 # ring membership passed 205: ok 6276 # correct SSSR count 205: ok 6277 # ring membership passed 205: ok 6278 # correct SSSR count 205: ok 6279 # ring membership passed 205: ok 6280 # correct ring bond data 205: ok 6281 # correct ring bond data 205: ok 6282 # correct ring bond data 205: ok 6283 # correct ring bond data 205: ok 6284 # correct ring bond data 205: ok 6285 # correct ring bond data 205: ok 6286 # correct ring bond data 205: ok 6287 # correct ring bond data 205: ok 6288 # correct ring bond data 205: ok 6289 # correct ring bond data 205: ok 6290 # correct ring bond data 205: ok 6291 # correct ring bond data 205: ok 6292 # correct ring bond data 205: ok 6293 # correct ring bond data 205: ok 6294 # correct ring bond data 205: ok 6295 # correct ring bond data 205: ok 6296 # correct ring bond data 205: ok 6297 # correct ring bond data 205: ok 6298 # correct ring bond data 205: ok 6299 # correct ring bond data 205: ok 6300 # correct ring bond data 205: ok 6301 # correct ring bond data 205: ok 6302 # correct ring bond data 205: ok 6303 # correct ring bond data 205: ok 6304 # SSSR size matches reference 205: ok 6305 # correct SSSR count 205: ok 6306 # ring membership passed 205: ok 6307 # correct SSSR count 205: ok 6308 # ring membership passed 205: ok 6309 # correct SSSR count 205: ok 6310 # ring membership passed 205: ok 6311 # correct SSSR count 205: ok 6312 # ring membership passed 205: ok 6313 # correct SSSR count 205: ok 6314 # ring membership passed 205: ok 6315 # correct SSSR count 205: ok 6316 # ring membership passed 205: ok 6317 # correct SSSR count 205: ok 6318 # ring membership passed 205: ok 6319 # correct SSSR count 205: ok 6320 # ring membership passed 205: ok 6321 # correct SSSR count 205: ok 6322 # ring membership passed 205: ok 6323 # correct SSSR count 205: ok 6324 # ring membership passed 205: ok 6325 # correct SSSR count 205: ok 6326 # ring membership passed 205: ok 6327 # correct SSSR count 205: ok 6328 # ring membership passed 205: ok 6329 # correct SSSR count 205: ok 6330 # ring membership passed 205: ok 6331 # correct SSSR count 205: ok 6332 # ring membership passed 205: ok 6333 # correct SSSR count 205: ok 6334 # ring membership passed 205: ok 6335 # correct SSSR count 205: ok 6336 # ring membership passed 205: ok 6337 # correct SSSR count 205: ok 6338 # ring membership passed 205: ok 6339 # correct SSSR count 205: ok 6340 # ring membership passed 205: ok 6341 # correct SSSR count 205: ok 6342 # ring membership passed 205: ok 6343 # correct SSSR count 205: ok 6344 # ring membership passed 205: ok 6345 # correct SSSR count 205: ok 6346 # ring membership passed 205: ok 6347 # correct SSSR count 205: ok 6348 # ring membership passed 205: ok 6349 # correct SSSR count 205: ok 6350 # ring membership passed 205: ok 6351 # correct ring bond data 205: ok 6352 # correct ring bond data 205: ok 6353 # correct ring bond data 205: ok 6354 # correct ring bond data 205: ok 6355 # correct ring bond data 205: ok 6356 # correct ring bond data 205: ok 6357 # correct ring bond data 205: ok 6358 # correct ring bond data 205: ok 6359 # correct ring bond data 205: ok 6360 # correct ring bond data 205: ok 6361 # correct ring bond data 205: ok 6362 # correct ring bond data 205: ok 6363 # correct ring bond data 205: ok 6364 # correct ring bond data 205: ok 6365 # correct ring bond data 205: ok 6366 # correct ring bond data 205: ok 6367 # correct ring bond data 205: ok 6368 # correct ring bond data 205: ok 6369 # correct ring bond data 205: ok 6370 # correct ring bond data 205: ok 6371 # correct ring bond data 205: ok 6372 # SSSR size matches reference 205: ok 6373 # correct SSSR count 205: ok 6374 # ring membership passed 205: ok 6375 # correct SSSR count 205: ok 6376 # ring membership passed 205: ok 6377 # correct SSSR count 205: ok 6378 # ring membership passed 205: ok 6379 # correct SSSR count 205: ok 6380 # ring membership passed 205: ok 6381 # correct SSSR count 205: ok 6382 # ring membership passed 205: ok 6383 # correct SSSR count 205: ok 6384 # ring membership passed 205: ok 6385 # correct SSSR count 205: ok 6386 # ring membership passed 205: ok 6387 # correct SSSR count 205: ok 6388 # ring membership passed 205: ok 6389 # correct SSSR count 205: ok 6390 # ring membership passed 205: ok 6391 # correct SSSR count 205: ok 6392 # ring membership passed 205: ok 6393 # correct SSSR count 205: ok 6394 # ring membership passed 205: ok 6395 # correct SSSR count 205: ok 6396 # ring membership passed 205: ok 6397 # correct SSSR count 205: ok 6398 # ring membership passed 205: ok 6399 # correct SSSR count 205: ok 6400 # ring membership passed 205: ok 6401 # correct SSSR count 205: ok 6402 # ring membership passed 205: ok 6403 # correct SSSR count 205: ok 6404 # ring membership passed 205: ok 6405 # correct SSSR count 205: ok 6406 # ring membership passed 205: ok 6407 # correct SSSR count 205: ok 6408 # ring membership passed 205: ok 6409 # correct SSSR count 205: ok 6410 # ring membership passed 205: ok 6411 # correct SSSR count 205: ok 6412 # ring membership passed 205: ok 6413 # correct ring bond data 205: ok 6414 # correct ring bond data 205: ok 6415 # correct ring bond data 205: ok 6416 # correct ring bond data 205: ok 6417 # correct ring bond data 205: ok 6418 # correct ring bond data 205: ok 6419 # correct ring bond data 205: ok 6420 # correct ring bond data 205: ok 6421 # correct ring bond data 205: ok 6422 # correct ring bond data 205: ok 6423 # correct ring bond data 205: ok 6424 # correct ring bond data 205: ok 6425 # correct ring bond data 205: ok 6426 # correct ring bond data 205: ok 6427 # correct ring bond data 205: ok 6428 # correct ring bond data 205: ok 6429 # correct ring bond data 205: ok 6430 # correct ring bond data 205: ok 6431 # correct ring bond data 205: ok 6432 # correct ring bond data 205: ok 6433 # correct ring bond data 205: ok 6434 # correct ring bond data 205: ok 6435 # correct ring bond data 205: ok 6436 # correct ring bond data 205: ok 6437 # correct ring bond data 205: ok 6438 # correct ring bond data 205: ok 6439 # correct ring bond data 205: ok 6440 # SSSR size matches reference 205: ok 6441 # correct SSSR count 205: ok 6442 # ring membership passed 205: ok 6443 # correct SSSR count 205: ok 6444 # ring membership passed 205: ok 6445 # correct SSSR count 205: ok 6446 # ring membership passed 205: ok 6447 # correct SSSR count 205: ok 6448 # ring membership passed 205: ok 6449 # correct SSSR count 205: ok 6450 # ring membership passed 205: ok 6451 # correct SSSR count 205: ok 6452 # ring membership passed 205: ok 6453 # correct SSSR count 205: ok 6454 # ring membership passed 205: ok 6455 # correct SSSR count 205: ok 6456 # ring membership passed 205: ok 6457 # correct SSSR count 205: ok 6458 # ring membership passed 205: ok 6459 # correct SSSR count 205: ok 6460 # ring membership passed 205: ok 6461 # correct SSSR count 205: ok 6462 # ring membership passed 205: ok 6463 # correct SSSR count 205: ok 6464 # ring membership passed 205: ok 6465 # correct SSSR count 205: ok 6466 # ring membership passed 205: ok 6467 # correct SSSR count 205: ok 6468 # ring membership passed 205: ok 6469 # correct SSSR count 205: ok 6470 # ring membership passed 205: ok 6471 # correct SSSR count 205: ok 6472 # ring membership passed 205: ok 6473 # correct SSSR count 205: ok 6474 # ring membership passed 205: ok 6475 # correct SSSR count 205: ok 6476 # ring membership passed 205: ok 6477 # correct SSSR count 205: ok 6478 # ring membership passed 205: ok 6479 # correct SSSR count 205: ok 6480 # ring membership passed 205: ok 6481 # correct SSSR count 205: ok 6482 # ring membership passed 205: ok 6483 # correct SSSR count 205: ok 6484 # ring membership passed 205: ok 6485 # correct SSSR count 205: ok 6486 # ring membership passed 205: ok 6487 # correct SSSR count 205: ok 6488 # ring membership passed 205: ok 6489 # correct SSSR count 205: ok 6490 # ring membership passed 205: ok 6491 # correct ring bond data 205: ok 6492 # correct ring bond data 205: ok 6493 # correct ring bond data 205: ok 6494 # correct ring bond data 205: ok 6495 # correct ring bond data 205: ok 6496 # correct ring bond data 205: ok 6497 # correct ring bond data 205: ok 6498 # correct ring bond data 205: ok 6499 # correct ring bond data 205: ok 6500 # correct ring bond data 205: ok 6501 # correct ring bond data 205: ok 6502 # correct ring bond data 205: ok 6503 # correct ring bond data 205: ok 6504 # correct ring bond data 205: ok 6505 # correct ring bond data 205: ok 6506 # SSSR size matches reference 205: ok 6507 # correct SSSR count 205: ok 6508 # ring membership passed 205: ok 6509 # correct SSSR count 205: ok 6510 # ring membership passed 205: ok 6511 # correct SSSR count 205: ok 6512 # ring membership passed 205: ok 6513 # correct SSSR count 205: ok 6514 # ring membership passed 205: ok 6515 # correct SSSR count 205: ok 6516 # ring membership passed 205: ok 6517 # correct SSSR count 205: ok 6518 # ring membership passed 205: ok 6519 # correct SSSR count 205: ok 6520 # ring membership passed 205: ok 6521 # correct SSSR count 205: ok 6522 # ring membership passed 205: ok 6523 # correct SSSR count 205: ok 6524 # ring membership passed 205: ok 6525 # correct SSSR count 205: ok 6526 # ring membership passed 205: ok 6527 # correct SSSR count 205: ok 6528 # ring membership passed 205: ok 6529 # correct SSSR count 205: ok 6530 # ring membership passed 205: ok 6531 # correct SSSR count 205: ok 6532 # ring membership passed 205: ok 6533 # correct SSSR count 205: ok 6534 # ring membership passed 205: ok 6535 # correct SSSR count 205: ok 6536 # ring membership passed 205: ok 6537 # correct ring bond data 205: ok 6538 # correct ring bond data 205: ok 6539 # correct ring bond data 205: ok 6540 # correct ring bond data 205: ok 6541 # correct ring bond data 205: ok 6542 # correct ring bond data 205: ok 6543 # correct ring bond data 205: ok 6544 # correct ring bond data 205: ok 6545 # correct ring bond data 205: ok 6546 # correct ring bond data 205: ok 6547 # correct ring bond data 205: ok 6548 # correct ring bond data 205: ok 6549 # correct ring bond data 205: ok 6550 # correct ring bond data 205: ok 6551 # correct ring bond data 205: ok 6552 # correct ring bond data 205: ok 6553 # correct ring bond data 205: ok 6554 # correct ring bond data 205: ok 6555 # correct ring bond data 205: ok 6556 # correct ring bond data 205: ok 6557 # SSSR size matches reference 205: ok 6558 # correct SSSR count 205: ok 6559 # ring membership passed 205: ok 6560 # correct SSSR count 205: ok 6561 # ring membership passed 205: ok 6562 # correct SSSR count 205: ok 6563 # ring membership passed 205: ok 6564 # correct SSSR count 205: ok 6565 # ring membership passed 205: ok 6566 # correct SSSR count 205: ok 6567 # ring membership passed 205: ok 6568 # correct SSSR count 205: ok 6569 # ring membership passed 205: ok 6570 # correct SSSR count 205: ok 6571 # ring membership passed 205: ok 6572 # correct SSSR count 205: ok 6573 # ring membership passed 205: ok 6574 # correct SSSR count 205: ok 6575 # ring membership passed 205: ok 6576 # correct SSSR count 205: ok 6577 # ring membership passed 205: ok 6578 # correct SSSR count 205: ok 6579 # ring membership passed 205: ok 6580 # correct SSSR count 205: ok 6581 # ring membership passed 205: ok 6582 # correct SSSR count 205: ok 6583 # ring membership passed 205: ok 6584 # correct SSSR count 205: ok 6585 # ring membership passed 205: ok 6586 # correct SSSR count 205: ok 6587 # ring membership passed 205: ok 6588 # correct SSSR count 205: ok 6589 # ring membership passed 205: ok 6590 # correct SSSR count 205: ok 6591 # ring membership passed 205: ok 6592 # correct SSSR count 205: ok 6593 # ring membership passed 205: ok 6594 # correct SSSR count 205: ok 6595 # ring membership passed 205: ok 6596 # correct ring bond data 205: ok 6597 # correct ring bond data 205: ok 6598 # correct ring bond data 205: ok 6599 # correct ring bond data 205: ok 6600 # correct ring bond data 205: ok 6601 # correct ring bond data 205: ok 6602 # correct ring bond data 205: ok 6603 # correct ring bond data 205: ok 6604 # correct ring bond data 205: ok 6605 # correct ring bond data 205: ok 6606 # correct ring bond data 205: ok 6607 # correct ring bond data 205: ok 6608 # correct ring bond data 205: ok 6609 # correct ring bond data 205: ok 6610 # SSSR size matches reference 205: ok 6611 # correct SSSR count 205: ok 6612 # ring membership passed 205: ok 6613 # correct SSSR count 205: ok 6614 # ring membership passed 205: ok 6615 # correct SSSR count 205: ok 6616 # ring membership passed 205: ok 6617 # correct SSSR count 205: ok 6618 # ring membership passed 205: ok 6619 # correct SSSR count 205: ok 6620 # ring membership passed 205: ok 6621 # correct SSSR count 205: ok 6622 # ring membership passed 205: ok 6623 # correct SSSR count 205: ok 6624 # ring membership passed 205: ok 6625 # correct SSSR count 205: ok 6626 # ring membership passed 205: ok 6627 # correct SSSR count 205: ok 6628 # ring membership passed 205: ok 6629 # correct SSSR count 205: ok 6630 # ring membership passed 205: ok 6631 # correct SSSR count 205: ok 6632 # ring membership passed 205: ok 6633 # correct SSSR count 205: ok 6634 # ring membership passed 205: ok 6635 # correct SSSR count 205: ok 6636 # ring membership passed 205: ok 6637 # correct SSSR count 205: ok 6638 # ring membership passed 205: ok 6639 # correct ring bond data 205: ok 6640 # correct ring bond data 205: ok 6641 # correct ring bond data 205: ok 6642 # correct ring bond data 205: ok 6643 # correct ring bond data 205: ok 6644 # correct ring bond data 205: ok 6645 # correct ring bond data 205: ok 6646 # correct ring bond data 205: ok 6647 # correct ring bond data 205: ok 6648 # correct ring bond data 205: ok 6649 # correct ring bond data 205: ok 6650 # correct ring bond data 205: ok 6651 # correct ring bond data 205: ok 6652 # correct ring bond data 205: ok 6653 # SSSR size matches reference 205: ok 6654 # correct SSSR count 205: ok 6655 # ring membership passed 205: ok 6656 # correct SSSR count 205: ok 6657 # ring membership passed 205: ok 6658 # correct SSSR count 205: ok 6659 # ring membership passed 205: ok 6660 # correct SSSR count 205: ok 6661 # ring membership passed 205: ok 6662 # correct SSSR count 205: ok 6663 # ring membership passed 205: ok 6664 # correct SSSR count 205: ok 6665 # ring membership passed 205: ok 6666 # correct SSSR count 205: ok 6667 # ring membership passed 205: ok 6668 # correct SSSR count 205: ok 6669 # ring membership passed 205: ok 6670 # correct SSSR count 205: ok 6671 # ring membership passed 205: ok 6672 # correct SSSR count 205: ok 6673 # ring membership passed 205: ok 6674 # correct SSSR count 205: ok 6675 # ring membership passed 205: ok 6676 # correct SSSR count 205: ok 6677 # ring membership passed 205: ok 6678 # correct SSSR count 205: ok 6679 # ring membership passed 205: ok 6680 # correct SSSR count 205: ok 6681 # ring membership passed 205: ok 6682 # correct ring bond data 205: ok 6683 # correct ring bond data 205: ok 6684 # correct ring bond data 205: ok 6685 # correct ring bond data 205: ok 6686 # correct ring bond data 205: ok 6687 # correct ring bond data 205: ok 6688 # correct ring bond data 205: ok 6689 # correct ring bond data 205: ok 6690 # correct ring bond data 205: ok 6691 # correct ring bond data 205: ok 6692 # correct ring bond data 205: ok 6693 # correct ring bond data 205: ok 6694 # correct ring bond data 205: ok 6695 # correct ring bond data 205: ok 6696 # correct ring bond data 205: ok 6697 # correct ring bond data 205: ok 6698 # correct ring bond data 205: ok 6699 # SSSR size matches reference 205: ok 6700 # correct SSSR count 205: ok 6701 # ring membership passed 205: ok 6702 # correct SSSR count 205: ok 6703 # ring membership passed 205: ok 6704 # correct SSSR count 205: ok 6705 # ring membership passed 205: ok 6706 # correct SSSR count 205: ok 6707 # ring membership passed 205: ok 6708 # correct SSSR count 205: ok 6709 # ring membership passed 205: ok 6710 # correct SSSR count 205: ok 6711 # ring membership passed 205: ok 6712 # correct SSSR count 205: ok 6713 # ring membership passed 205: ok 6714 # correct SSSR count 205: ok 6715 # ring membership passed 205: ok 6716 # correct SSSR count 205: ok 6717 # ring membership passed 205: ok 6718 # correct SSSR count 205: ok 6719 # ring membership passed 205: ok 6720 # correct SSSR count 205: ok 6721 # ring membership passed 205: ok 6722 # correct SSSR count 205: ok 6723 # ring membership passed 205: ok 6724 # correct SSSR count 205: ok 6725 # ring membership passed 205: ok 6726 # correct SSSR count 205: ok 6727 # ring membership passed 205: ok 6728 # correct SSSR count 205: ok 6729 # ring membership passed 205: ok 6730 # correct SSSR count 205: ok 6731 # ring membership passed 205: ok 6732 # correct SSSR count 205: ok 6733 # ring membership passed 205: ok 6734 # correct ring bond data 205: ok 6735 # correct ring bond data 205: ok 6736 # correct ring bond data 205: ok 6737 # correct ring bond data 205: ok 6738 # correct ring bond data 205: ok 6739 # correct ring bond data 205: ok 6740 # correct ring bond data 205: ok 6741 # correct ring bond data 205: ok 6742 # correct ring bond data 205: ok 6743 # correct ring bond data 205: ok 6744 # correct ring bond data 205: ok 6745 # correct ring bond data 205: ok 6746 # correct ring bond data 205: ok 6747 # correct ring bond data 205: ok 6748 # correct ring bond data 205: ok 6749 # correct ring bond data 205: ok 6750 # correct ring bond data 205: ok 6751 # correct ring bond data 205: ok 6752 # correct ring bond data 205: ok 6753 # correct ring bond data 205: ok 6754 # correct ring bond data 205: ok 6755 # correct ring bond data 205: ok 6756 # correct ring bond data 205: ok 6757 # correct ring bond data 205: ok 6758 # correct ring bond data 205: ok 6759 # correct ring bond data 205: ok 6760 # correct ring bond data 205: ok 6761 # correct ring bond data 205: ok 6762 # SSSR size matches reference 205: ok 6763 # correct SSSR count 205: ok 6764 # ring membership passed 205: ok 6765 # correct SSSR count 205: ok 6766 # ring membership passed 205: ok 6767 # correct SSSR count 205: ok 6768 # ring membership passed 205: ok 6769 # correct SSSR count 205: ok 6770 # ring membership passed 205: ok 6771 # correct SSSR count 205: ok 6772 # ring membership passed 205: ok 6773 # correct SSSR count 205: ok 6774 # ring membership passed 205: ok 6775 # correct SSSR count 205: ok 6776 # ring membership passed 205: ok 6777 # correct SSSR count 205: ok 6778 # ring membership passed 205: ok 6779 # correct SSSR count 205: ok 6780 # ring membership passed 205: ok 6781 # correct SSSR count 205: ok 6782 # ring membership passed 205: ok 6783 # correct SSSR count 205: ok 6784 # ring membership passed 205: ok 6785 # correct SSSR count 205: ok 6786 # ring membership passed 205: ok 6787 # correct SSSR count 205: ok 6788 # ring membership passed 205: ok 6789 # correct SSSR count 205: ok 6790 # ring membership passed 205: ok 6791 # correct SSSR count 205: ok 6792 # ring membership passed 205: ok 6793 # correct SSSR count 205: ok 6794 # ring membership passed 205: ok 6795 # correct SSSR count 205: ok 6796 # ring membership passed 205: ok 6797 # correct SSSR count 205: ok 6798 # ring membership passed 205: ok 6799 # correct SSSR count 205: ok 6800 # ring membership passed 205: ok 6801 # correct SSSR count 205: ok 6802 # ring membership passed 205: ok 6803 # correct SSSR count 205: ok 6804 # ring membership passed 205: ok 6805 # correct SSSR count 205: ok 6806 # ring membership passed 205: ok 6807 # correct SSSR count 205: ok 6808 # ring membership passed 205: ok 6809 # correct SSSR count 205: ok 6810 # ring membership passed 205: ok 6811 # correct SSSR count 205: ok 6812 # ring membership passed 205: ok 6813 # correct SSSR count 205: ok 6814 # ring membership passed 205: ok 6815 # correct ring bond data 205: ok 6816 # correct ring bond data 205: ok 6817 # correct ring bond data 205: ok 6818 # correct ring bond data 205: ok 6819 # correct ring bond data 205: ok 6820 # correct ring bond data 205: ok 6821 # correct ring bond data 205: ok 6822 # correct ring bond data 205: ok 6823 # correct ring bond data 205: ok 6824 # correct ring bond data 205: ok 6825 # correct ring bond data 205: ok 6826 # correct ring bond data 205: ok 6827 # correct ring bond data 205: ok 6828 # correct ring bond data 205: ok 6829 # correct ring bond data 205: ok 6830 # correct ring bond data 205: ok 6831 # correct ring bond data 205: ok 6832 # correct ring bond data 205: ok 6833 # correct ring bond data 205: ok 6834 # correct ring bond data 205: ok 6835 # correct ring bond data 205: ok 6836 # correct ring bond data 205: ok 6837 # correct ring bond data 205: ok 6838 # correct ring bond data 205: ok 6839 # correct ring bond data 205: ok 6840 # correct ring bond data 205: ok 6841 # SSSR size matches reference 205: ok 6842 # correct SSSR count 205: ok 6843 # ring membership passed 205: ok 6844 # correct SSSR count 205: ok 6845 # ring membership passed 205: ok 6846 # correct SSSR count 205: ok 6847 # ring membership passed 205: ok 6848 # correct SSSR count 205: ok 6849 # ring membership passed 205: ok 6850 # correct SSSR count 205: ok 6851 # ring membership passed 205: ok 6852 # correct SSSR count 205: ok 6853 # ring membership passed 205: ok 6854 # correct SSSR count 205: ok 6855 # ring membership passed 205: ok 6856 # correct SSSR count 205: ok 6857 # ring membership passed 205: ok 6858 # correct SSSR count 205: ok 6859 # ring membership passed 205: ok 6860 # correct SSSR count 205: ok 6861 # ring membership passed 205: ok 6862 # correct SSSR count 205: ok 6863 # ring membership passed 205: ok 6864 # correct SSSR count 205: ok 6865 # ring membership passed 205: ok 6866 # correct SSSR count 205: ok 6867 # ring membership passed 205: ok 6868 # correct SSSR count 205: ok 6869 # ring membership passed 205: ok 6870 # correct SSSR count 205: ok 6871 # ring membership passed 205: ok 6872 # correct SSSR count 205: ok 6873 # ring membership passed 205: ok 6874 # correct SSSR count 205: ok 6875 # ring membership passed 205: ok 6876 # correct SSSR count 205: ok 6877 # ring membership passed 205: ok 6878 # correct SSSR count 205: ok 6879 # ring membership passed 205: ok 6880 # correct SSSR count 205: ok 6881 # ring membership passed 205: ok 6882 # correct SSSR count 205: ok 6883 # ring membership passed 205: ok 6884 # correct SSSR count 205: ok 6885 # ring membership passed 205: ok 6886 # correct SSSR count 205: ok 6887 # ring membership passed 205: ok 6888 # correct SSSR count 205: ok 6889 # ring membership passed 205: ok 6890 # correct ring bond data 205: ok 6891 # correct ring bond data 205: ok 6892 # correct ring bond data 205: ok 6893 # correct ring bond data 205: ok 6894 # correct ring bond data 205: ok 6895 # correct ring bond data 205: ok 6896 # correct ring bond data 205: ok 6897 # correct ring bond data 205: ok 6898 # correct ring bond data 205: ok 6899 # correct ring bond data 205: ok 6900 # correct ring bond data 205: ok 6901 # correct ring bond data 205: ok 6902 # correct ring bond data 205: ok 6903 # correct ring bond data 205: ok 6904 # SSSR size matches reference 205: ok 6905 # correct SSSR count 205: ok 6906 # ring membership passed 205: ok 6907 # correct SSSR count 205: ok 6908 # ring membership passed 205: ok 6909 # correct SSSR count 205: ok 6910 # ring membership passed 205: ok 6911 # correct SSSR count 205: ok 6912 # ring membership passed 205: ok 6913 # correct SSSR count 205: ok 6914 # ring membership passed 205: ok 6915 # correct SSSR count 205: ok 6916 # ring membership passed 205: ok 6917 # correct SSSR count 205: ok 6918 # ring membership passed 205: ok 6919 # correct SSSR count 205: ok 6920 # ring membership passed 205: ok 6921 # correct SSSR count 205: ok 6922 # ring membership passed 205: ok 6923 # correct SSSR count 205: ok 6924 # ring membership passed 205: ok 6925 # correct SSSR count 205: ok 6926 # ring membership passed 205: ok 6927 # correct SSSR count 205: ok 6928 # ring membership passed 205: ok 6929 # correct SSSR count 205: ok 6930 # ring membership passed 205: ok 6931 # correct SSSR count 205: ok 6932 # ring membership passed 205: ok 6933 # correct ring bond data 205: ok 6934 # correct ring bond data 205: ok 6935 # correct ring bond data 205: ok 6936 # correct ring bond data 205: ok 6937 # correct ring bond data 205: ok 6938 # correct ring bond data 205: ok 6939 # correct ring bond data 205: ok 6940 # correct ring bond data 205: ok 6941 # correct ring bond data 205: ok 6942 # correct ring bond data 205: ok 6943 # correct ring bond data 205: ok 6944 # correct ring bond data 205: ok 6945 # correct ring bond data 205: ok 6946 # correct ring bond data 205: ok 6947 # correct ring bond data 205: ok 6948 # correct ring bond data 205: ok 6949 # correct ring bond data 205: ok 6950 # correct ring bond data 205: ok 6951 # SSSR size matches reference 205: ok 6952 # correct SSSR count 205: ok 6953 # ring membership passed 205: ok 6954 # correct SSSR count 205: ok 6955 # ring membership passed 205: ok 6956 # correct SSSR count 205: ok 6957 # ring membership passed 205: ok 6958 # correct SSSR count 205: ok 6959 # ring membership passed 205: ok 6960 # correct SSSR count 205: ok 6961 # ring membership passed 205: ok 6962 # correct SSSR count 205: ok 6963 # ring membership passed 205: ok 6964 # correct SSSR count 205: ok 6965 # ring membership passed 205: ok 6966 # correct SSSR count 205: ok 6967 # ring membership passed 205: ok 6968 # correct SSSR count 205: ok 6969 # ring membership passed 205: ok 6970 # correct SSSR count 205: ok 6971 # ring membership passed 205: ok 6972 # correct SSSR count 205: ok 6973 # ring membership passed 205: ok 6974 # correct SSSR count 205: ok 6975 # ring membership passed 205: ok 6976 # correct SSSR count 205: ok 6977 # ring membership passed 205: ok 6978 # correct SSSR count 205: ok 6979 # ring membership passed 205: ok 6980 # correct SSSR count 205: ok 6981 # ring membership passed 205: ok 6982 # correct SSSR count 205: ok 6983 # ring membership passed 205: ok 6984 # correct SSSR count 205: ok 6985 # ring membership passed 205: ok 6986 # correct SSSR count 205: ok 6987 # ring membership passed 205: ok 6988 # correct ring bond data 205: ok 6989 # correct ring bond data 205: ok 6990 # correct ring bond data 205: ok 6991 # correct ring bond data 205: ok 6992 # correct ring bond data 205: ok 6993 # correct ring bond data 205: ok 6994 # correct ring bond data 205: ok 6995 # correct ring bond data 205: ok 6996 # correct ring bond data 205: ok 6997 # correct ring bond data 205: ok 6998 # correct ring bond data 205: ok 6999 # correct ring bond data 205: ok 7000 # correct ring bond data 205: ok 7001 # correct ring bond data 205: ok 7002 # correct ring bond data 205: ok 7003 # correct ring bond data 205: ok 7004 # correct ring bond data 205: ok 7005 # correct ring bond data 205: ok 7006 # correct ring bond data 205: ok 7007 # correct ring bond data 205: ok 7008 # correct ring bond data 205: ok 7009 # SSSR size matches reference 205: ok 7010 # correct SSSR count 205: ok 7011 # ring membership passed 205: ok 7012 # correct SSSR count 205: ok 7013 # ring membership passed 205: ok 7014 # correct SSSR count 205: ok 7015 # ring membership passed 205: ok 7016 # correct SSSR count 205: ok 7017 # ring membership passed 205: ok 7018 # correct SSSR count 205: ok 7019 # ring membership passed 205: ok 7020 # correct SSSR count 205: ok 7021 # ring membership passed 205: ok 7022 # correct SSSR count 205: ok 7023 # ring membership passed 205: ok 7024 # correct SSSR count 205: ok 7025 # ring membership passed 205: ok 7026 # correct SSSR count 205: ok 7027 # ring membership passed 205: ok 7028 # correct SSSR count 205: ok 7029 # ring membership passed 205: ok 7030 # correct SSSR count 205: ok 7031 # ring membership passed 205: ok 7032 # correct SSSR count 205: ok 7033 # ring membership passed 205: ok 7034 # correct SSSR count 205: ok 7035 # ring membership passed 205: ok 7036 # correct SSSR count 205: ok 7037 # ring membership passed 205: ok 7038 # correct SSSR count 205: ok 7039 # ring membership passed 205: ok 7040 # correct SSSR count 205: ok 7041 # ring membership passed 205: ok 7042 # correct SSSR count 205: ok 7043 # ring membership passed 205: ok 7044 # correct SSSR count 205: ok 7045 # ring membership passed 205: ok 7046 # correct SSSR count 205: ok 7047 # ring membership passed 205: ok 7048 # correct SSSR count 205: ok 7049 # ring membership passed 205: ok 7050 # correct ring bond data 205: ok 7051 # correct ring bond data 205: ok 7052 # correct ring bond data 205: ok 7053 # correct ring bond data 205: ok 7054 # correct ring bond data 205: ok 7055 # correct ring bond data 205: ok 7056 # correct ring bond data 205: ok 7057 # correct ring bond data 205: ok 7058 # correct ring bond data 205: ok 7059 # correct ring bond data 205: ok 7060 # correct ring bond data 205: ok 7061 # correct ring bond data 205: ok 7062 # correct ring bond data 205: ok 7063 # correct ring bond data 205: ok 7064 # correct ring bond data 205: ok 7065 # correct ring bond data 205: ok 7066 # correct ring bond data 205: ok 7067 # correct ring bond data 205: ok 7068 # correct ring bond data 205: ok 7069 # correct ring bond data 205: ok 7070 # correct ring bond data 205: ok 7071 # correct ring bond data 205: ok 7072 # correct ring bond data 205: ok 7073 # SSSR size matches reference 205: ok 7074 # correct SSSR count 205: ok 7075 # ring membership passed 205: ok 7076 # correct SSSR count 205: ok 7077 # ring membership passed 205: ok 7078 # correct SSSR count 205: ok 7079 # ring membership passed 205: ok 7080 # correct SSSR count 205: ok 7081 # ring membership passed 205: ok 7082 # correct SSSR count 205: ok 7083 # ring membership passed 205: ok 7084 # correct SSSR count 205: ok 7085 # ring membership passed 205: ok 7086 # correct SSSR count 205: ok 7087 # ring membership passed 205: ok 7088 # correct SSSR count 205: ok 7089 # ring membership passed 205: ok 7090 # correct SSSR count 205: ok 7091 # ring membership passed 205: ok 7092 # correct SSSR count 205: ok 7093 # ring membership passed 205: ok 7094 # correct SSSR count 205: ok 7095 # ring membership passed 205: ok 7096 # correct SSSR count 205: ok 7097 # ring membership passed 205: ok 7098 # correct SSSR count 205: ok 7099 # ring membership passed 205: ok 7100 # correct SSSR count 205: ok 7101 # ring membership passed 205: ok 7102 # correct SSSR count 205: ok 7103 # ring membership passed 205: ok 7104 # correct SSSR count 205: ok 7105 # ring membership passed 205: ok 7106 # correct SSSR count 205: ok 7107 # ring membership passed 205: ok 7108 # correct SSSR count 205: ok 7109 # ring membership passed 205: ok 7110 # correct SSSR count 205: ok 7111 # ring membership passed 205: ok 7112 # correct SSSR count 205: ok 7113 # ring membership passed 205: ok 7114 # correct ring bond data 205: ok 7115 # correct ring bond data 205: ok 7116 # correct ring bond data 205: ok 7117 # correct ring bond data 205: ok 7118 # correct ring bond data 205: ok 7119 # correct ring bond data 205: ok 7120 # correct ring bond data 205: ok 7121 # correct ring bond data 205: ok 7122 # correct ring bond data 205: ok 7123 # correct ring bond data 205: ok 7124 # correct ring bond data 205: ok 7125 # SSSR size matches reference 205: ok 7126 # correct SSSR count 205: ok 7127 # ring membership passed 205: ok 7128 # correct SSSR count 205: ok 7129 # ring membership passed 205: ok 7130 # correct SSSR count 205: ok 7131 # ring membership passed 205: ok 7132 # correct SSSR count 205: ok 7133 # ring membership passed 205: ok 7134 # correct SSSR count 205: ok 7135 # ring membership passed 205: ok 7136 # correct SSSR count 205: ok 7137 # ring membership passed 205: ok 7138 # correct SSSR count 205: ok 7139 # ring membership passed 205: ok 7140 # correct SSSR count 205: ok 7141 # ring membership passed 205: ok 7142 # correct SSSR count 205: ok 7143 # ring membership passed 205: ok 7144 # correct SSSR count 205: ok 7145 # ring membership passed 205: ok 7146 # correct SSSR count 205: ok 7147 # ring membership passed 205: ok 7148 # correct SSSR count 205: ok 7149 # ring membership passed 205: ok 7150 # correct ring bond data 205: ok 7151 # correct ring bond data 205: ok 7152 # correct ring bond data 205: ok 7153 # correct ring bond data 205: ok 7154 # correct ring bond data 205: ok 7155 # correct ring bond data 205: ok 7156 # correct ring bond data 205: ok 7157 # correct ring bond data 205: ok 7158 # correct ring bond data 205: ok 7159 # correct ring bond data 205: ok 7160 # correct ring bond data 205: ok 7161 # correct ring bond data 205: ok 7162 # correct ring bond data 205: ok 7163 # correct ring bond data 205: ok 7164 # correct ring bond data 205: ok 7165 # correct ring bond data 205: ok 7166 # correct ring bond data 205: ok 7167 # correct ring bond data 205: ok 7168 # correct ring bond data 205: ok 7169 # correct ring bond data 205: ok 7170 # correct ring bond data 205: ok 7171 # correct ring bond data 205: ok 7172 # correct ring bond data 205: ok 7173 # correct ring bond data 205: ok 7174 # correct ring bond data 205: ok 7175 # correct ring bond data 205: ok 7176 # correct ring bond data 205: ok 7177 # correct ring bond data 205: ok 7178 # correct ring bond data 205: ok 7179 # correct ring bond data 205: ok 7180 # SSSR size matches reference 205: ok 7181 # correct SSSR count 205: ok 7182 # ring membership passed 205: ok 7183 # correct SSSR count 205: ok 7184 # ring membership passed 205: ok 7185 # correct SSSR count 205: ok 7186 # ring membership passed 205: ok 7187 # correct SSSR count 205: ok 7188 # ring membership passed 205: ok 7189 # correct SSSR count 205: ok 7190 # ring membership passed 205: ok 7191 # correct SSSR count 205: ok 7192 # ring membership passed 205: ok 7193 # correct SSSR count 205: ok 7194 # ring membership passed 205: ok 7195 # correct SSSR count 205: ok 7196 # ring membership passed 205: ok 7197 # correct SSSR count 205: ok 7198 # ring membership passed 205: ok 7199 # correct SSSR count 205: ok 7200 # ring membership passed 205: ok 7201 # correct SSSR count 205: ok 7202 # ring membership passed 205: ok 7203 # correct SSSR count 205: ok 7204 # ring membership passed 205: ok 7205 # correct SSSR count 205: ok 7206 # ring membership passed 205: ok 7207 # correct SSSR count 205: ok 7208 # ring membership passed 205: ok 7209 # correct SSSR count 205: ok 7210 # ring membership passed 205: ok 7211 # correct SSSR count 205: ok 7212 # ring membership passed 205: ok 7213 # correct SSSR count 205: ok 7214 # ring membership passed 205: ok 7215 # correct SSSR count 205: ok 7216 # ring membership passed 205: ok 7217 # correct SSSR count 205: ok 7218 # ring membership passed 205: ok 7219 # correct SSSR count 205: ok 7220 # ring membership passed 205: ok 7221 # correct SSSR count 205: ok 7222 # ring membership passed 205: ok 7223 # correct SSSR count 205: ok 7224 # ring membership passed 205: ok 7225 # correct SSSR count 205: ok 7226 # ring membership passed 205: ok 7227 # correct SSSR count 205: ok 7228 # ring membership passed 205: ok 7229 # correct SSSR count 205: ok 7230 # ring membership passed 205: ok 7231 # correct SSSR count 205: ok 7232 # ring membership passed 205: ok 7233 # correct ring bond data 205: ok 7234 # correct ring bond data 205: ok 7235 # correct ring bond data 205: ok 7236 # correct ring bond data 205: ok 7237 # correct ring bond data 205: ok 7238 # correct ring bond data 205: ok 7239 # correct ring bond data 205: ok 7240 # correct ring bond data 205: ok 7241 # correct ring bond data 205: ok 7242 # correct ring bond data 205: ok 7243 # correct ring bond data 205: ok 7244 # correct ring bond data 205: ok 7245 # SSSR size matches reference 205: ok 7246 # correct SSSR count 205: ok 7247 # ring membership passed 205: ok 7248 # correct SSSR count 205: ok 7249 # ring membership passed 205: ok 7250 # correct SSSR count 205: ok 7251 # ring membership passed 205: ok 7252 # correct SSSR count 205: ok 7253 # ring membership passed 205: ok 7254 # correct SSSR count 205: ok 7255 # ring membership passed 205: ok 7256 # correct SSSR count 205: ok 7257 # ring membership passed 205: ok 7258 # correct SSSR count 205: ok 7259 # ring membership passed 205: ok 7260 # correct SSSR count 205: ok 7261 # ring membership passed 205: ok 7262 # correct SSSR count 205: ok 7263 # ring membership passed 205: ok 7264 # correct SSSR count 205: ok 7265 # ring membership passed 205: ok 7266 # correct SSSR count 205: ok 7267 # ring membership passed 205: ok 7268 # correct ring bond data 205: ok 7269 # correct ring bond data 205: ok 7270 # correct ring bond data 205: ok 7271 # correct ring bond data 205: ok 7272 # correct ring bond data 205: ok 7273 # correct ring bond data 205: ok 7274 # correct ring bond data 205: ok 7275 # correct ring bond data 205: ok 7276 # correct ring bond data 205: ok 7277 # correct ring bond data 205: ok 7278 # correct ring bond data 205: ok 7279 # correct ring bond data 205: ok 7280 # correct ring bond data 205: ok 7281 # correct ring bond data 205: ok 7282 # correct ring bond data 205: ok 7283 # correct ring bond data 205: ok 7284 # correct ring bond data 205: ok 7285 # correct ring bond data 205: ok 7286 # correct ring bond data 205: ok 7287 # correct ring bond data 205: ok 7288 # correct ring bond data 205: ok 7289 # correct ring bond data 205: ok 7290 # correct ring bond data 205: ok 7291 # SSSR size matches reference 205: ok 7292 # correct SSSR count 205: ok 7293 # ring membership passed 205: ok 7294 # correct SSSR count 205: ok 7295 # ring membership passed 205: ok 7296 # correct SSSR count 205: ok 7297 # ring membership passed 205: ok 7298 # correct SSSR count 205: ok 7299 # ring membership passed 205: ok 7300 # correct SSSR count 205: ok 7301 # ring membership passed 205: ok 7302 # correct SSSR count 205: ok 7303 # ring membership passed 205: ok 7304 # correct SSSR count 205: ok 7305 # ring membership passed 205: ok 7306 # correct SSSR count 205: ok 7307 # ring membership passed 205: ok 7308 # correct SSSR count 205: ok 7309 # ring membership passed 205: ok 7310 # correct SSSR count 205: ok 7311 # ring membership passed 205: ok 7312 # correct SSSR count 205: ok 7313 # ring membership passed 205: ok 7314 # correct SSSR count 205: ok 7315 # ring membership passed 205: ok 7316 # correct SSSR count 205: ok 7317 # ring membership passed 205: ok 7318 # correct SSSR count 205: ok 7319 # ring membership passed 205: ok 7320 # correct SSSR count 205: ok 7321 # ring membership passed 205: ok 7322 # correct SSSR count 205: ok 7323 # ring membership passed 205: ok 7324 # correct SSSR count 205: ok 7325 # ring membership passed 205: ok 7326 # correct SSSR count 205: ok 7327 # ring membership passed 205: ok 7328 # correct SSSR count 205: ok 7329 # ring membership passed 205: ok 7330 # correct SSSR count 205: ok 7331 # ring membership passed 205: ok 7332 # correct ring bond data 205: ok 7333 # correct ring bond data 205: ok 7334 # correct ring bond data 205: ok 7335 # correct ring bond data 205: ok 7336 # correct ring bond data 205: ok 7337 # correct ring bond data 205: ok 7338 # correct ring bond data 205: ok 7339 # correct ring bond data 205: ok 7340 # correct ring bond data 205: ok 7341 # correct ring bond data 205: ok 7342 # correct ring bond data 205: ok 7343 # correct ring bond data 205: ok 7344 # correct ring bond data 205: ok 7345 # SSSR size matches reference 205: ok 7346 # correct SSSR count 205: ok 7347 # ring membership passed 205: ok 7348 # correct SSSR count 205: ok 7349 # ring membership passed 205: ok 7350 # correct SSSR count 205: ok 7351 # ring membership passed 205: ok 7352 # correct SSSR count 205: ok 7353 # ring membership passed 205: ok 7354 # correct SSSR count 205: ok 7355 # ring membership passed 205: ok 7356 # correct SSSR count 205: ok 7357 # ring membership passed 205: ok 7358 # correct SSSR count 205: ok 7359 # ring membership passed 205: ok 7360 # correct SSSR count 205: ok 7361 # ring membership passed 205: ok 7362 # correct SSSR count 205: ok 7363 # ring membership passed 205: ok 7364 # correct SSSR count 205: ok 7365 # ring membership passed 205: ok 7366 # correct SSSR count 205: ok 7367 # ring membership passed 205: ok 7368 # correct SSSR count 205: ok 7369 # ring membership passed 205: ok 7370 # correct SSSR count 205: ok 7371 # ring membership passed 205: ok 7372 # correct SSSR count 205: ok 7373 # ring membership passed 205: ok 7374 # correct ring bond data 205: ok 7375 # correct ring bond data 205: ok 7376 # correct ring bond data 205: ok 7377 # correct ring bond data 205: ok 7378 # correct ring bond data 205: ok 7379 # correct ring bond data 205: ok 7380 # correct ring bond data 205: ok 7381 # correct ring bond data 205: ok 7382 # correct ring bond data 205: ok 7383 # correct ring bond data 205: ok 7384 # correct ring bond data 205: ok 7385 # correct ring bond data 205: ok 7386 # correct ring bond data 205: ok 7387 # correct ring bond data 205: ok 7388 # correct ring bond data 205: ok 7389 # correct ring bond data 205: ok 7390 # correct ring bond data 205: ok 7391 # correct ring bond data 205: ok 7392 # correct ring bond data 205: ok 7393 # correct ring bond data 205: ok 7394 # correct ring bond data 205: ok 7395 # correct ring bond data 205: ok 7396 # correct ring bond data 205: ok 7397 # correct ring bond data 205: ok 7398 # correct ring bond data 205: ok 7399 # correct ring bond data 205: ok 7400 # correct ring bond data 205: ok 7401 # SSSR size matches reference 205: ok 7402 # correct SSSR count 205: ok 7403 # ring membership passed 205: ok 7404 # correct SSSR count 205: ok 7405 # ring membership passed 205: ok 7406 # correct SSSR count 205: ok 7407 # ring membership passed 205: ok 7408 # correct SSSR count 205: ok 7409 # ring membership passed 205: ok 7410 # correct SSSR count 205: ok 7411 # ring membership passed 205: ok 7412 # correct SSSR count 205: ok 7413 # ring membership passed 205: ok 7414 # correct SSSR count 205: ok 7415 # ring membership passed 205: ok 7416 # correct SSSR count 205: ok 7417 # ring membership passed 205: ok 7418 # correct SSSR count 205: ok 7419 # ring membership passed 205: ok 7420 # correct SSSR count 205: ok 7421 # ring membership passed 205: ok 7422 # correct SSSR count 205: ok 7423 # ring membership passed 205: ok 7424 # correct SSSR count 205: ok 7425 # ring membership passed 205: ok 7426 # correct SSSR count 205: ok 7427 # ring membership passed 205: ok 7428 # correct SSSR count 205: ok 7429 # ring membership passed 205: ok 7430 # correct SSSR count 205: ok 7431 # ring membership passed 205: ok 7432 # correct SSSR count 205: ok 7433 # ring membership passed 205: ok 7434 # correct SSSR count 205: ok 7435 # ring membership passed 205: ok 7436 # correct SSSR count 205: ok 7437 # ring membership passed 205: ok 7438 # correct SSSR count 205: ok 7439 # ring membership passed 205: ok 7440 # correct SSSR count 205: ok 7441 # ring membership passed 205: ok 7442 # correct SSSR count 205: ok 7443 # ring membership passed 205: ok 7444 # correct SSSR count 205: ok 7445 # ring membership passed 205: ok 7446 # correct SSSR count 205: ok 7447 # ring membership passed 205: ok 7448 # correct SSSR count 205: ok 7449 # ring membership passed 205: ok 7450 # correct SSSR count 205: ok 7451 # ring membership passed 205: ok 7452 # correct SSSR count 205: ok 7453 # ring membership passed 205: ok 7454 # correct ring bond data 205: ok 7455 # correct ring bond data 205: ok 7456 # correct ring bond data 205: ok 7457 # correct ring bond data 205: ok 7458 # correct ring bond data 205: ok 7459 # correct ring bond data 205: ok 7460 # correct ring bond data 205: ok 7461 # correct ring bond data 205: ok 7462 # correct ring bond data 205: ok 7463 # correct ring bond data 205: ok 7464 # correct ring bond data 205: ok 7465 # correct ring bond data 205: ok 7466 # correct ring bond data 205: ok 7467 # correct ring bond data 205: ok 7468 # correct ring bond data 205: ok 7469 # correct ring bond data 205: ok 7470 # correct ring bond data 205: ok 7471 # correct ring bond data 205: ok 7472 # correct ring bond data 205: ok 7473 # correct ring bond data 205: ok 7474 # correct ring bond data 205: ok 7475 # correct ring bond data 205: ok 7476 # correct ring bond data 205: ok 7477 # correct ring bond data 205: ok 7478 # correct ring bond data 205: ok 7479 # correct ring bond data 205: ok 7480 # correct ring bond data 205: ok 7481 # SSSR size matches reference 205: ok 7482 # correct SSSR count 205: ok 7483 # ring membership passed 205: ok 7484 # correct SSSR count 205: ok 7485 # ring membership passed 205: ok 7486 # correct SSSR count 205: ok 7487 # ring membership passed 205: ok 7488 # correct SSSR count 205: ok 7489 # ring membership passed 205: ok 7490 # correct SSSR count 205: ok 7491 # ring membership passed 205: ok 7492 # correct SSSR count 205: ok 7493 # ring membership passed 205: ok 7494 # correct SSSR count 205: ok 7495 # ring membership passed 205: ok 7496 # correct SSSR count 205: ok 7497 # ring membership passed 205: ok 7498 # correct SSSR count 205: ok 7499 # ring membership passed 205: ok 7500 # correct SSSR count 205: ok 7501 # ring membership passed 205: ok 7502 # correct SSSR count 205: ok 7503 # ring membership passed 205: ok 7504 # correct SSSR count 205: ok 7505 # ring membership passed 205: ok 7506 # correct SSSR count 205: ok 7507 # ring membership passed 205: ok 7508 # correct SSSR count 205: ok 7509 # ring membership passed 205: ok 7510 # correct SSSR count 205: ok 7511 # ring membership passed 205: ok 7512 # correct SSSR count 205: ok 7513 # ring membership passed 205: ok 7514 # correct SSSR count 205: ok 7515 # ring membership passed 205: ok 7516 # correct SSSR count 205: ok 7517 # ring membership passed 205: ok 7518 # correct SSSR count 205: ok 7519 # ring membership passed 205: ok 7520 # correct SSSR count 205: ok 7521 # ring membership passed 205: ok 7522 # correct SSSR count 205: ok 7523 # ring membership passed 205: ok 7524 # correct SSSR count 205: ok 7525 # ring membership passed 205: ok 7526 # correct SSSR count 205: ok 7527 # ring membership passed 205: ok 7528 # correct ring bond data 205: ok 7529 # correct ring bond data 205: ok 7530 # correct ring bond data 205: ok 7531 # correct ring bond data 205: ok 7532 # correct ring bond data 205: ok 7533 # correct ring bond data 205: ok 7534 # correct ring bond data 205: ok 7535 # correct ring bond data 205: ok 7536 # correct ring bond data 205: ok 7537 # correct ring bond data 205: ok 7538 # correct ring bond data 205: ok 7539 # correct ring bond data 205: ok 7540 # correct ring bond data 205: ok 7541 # correct ring bond data 205: ok 7542 # correct ring bond data 205: ok 7543 # SSSR size matches reference 205: ok 7544 # correct SSSR count 205: ok 7545 # ring membership passed 205: ok 7546 # correct SSSR count 205: ok 7547 # ring membership passed 205: ok 7548 # correct SSSR count 205: ok 7549 # ring membership passed 205: ok 7550 # correct SSSR count 205: ok 7551 # ring membership passed 205: ok 7552 # correct SSSR count 205: ok 7553 # ring membership passed 205: ok 7554 # correct SSSR count 205: ok 7555 # ring membership passed 205: ok 7556 # correct SSSR count 205: ok 7557 # ring membership passed 205: ok 7558 # correct SSSR count 205: ok 7559 # ring membership passed 205: ok 7560 # correct SSSR count 205: ok 7561 # ring membership passed 205: ok 7562 # correct SSSR count 205: ok 7563 # ring membership passed 205: ok 7564 # correct SSSR count 205: ok 7565 # ring membership passed 205: ok 7566 # correct SSSR count 205: ok 7567 # ring membership passed 205: ok 7568 # correct SSSR count 205: ok 7569 # ring membership passed 205: ok 7570 # correct SSSR count 205: ok 7571 # ring membership passed 205: ok 7572 # correct ring bond data 205: ok 7573 # correct ring bond data 205: ok 7574 # correct ring bond data 205: ok 7575 # correct ring bond data 205: ok 7576 # correct ring bond data 205: ok 7577 # correct ring bond data 205: ok 7578 # correct ring bond data 205: ok 7579 # correct ring bond data 205: ok 7580 # correct ring bond data 205: ok 7581 # correct ring bond data 205: ok 7582 # correct ring bond data 205: ok 7583 # correct ring bond data 205: ok 7584 # correct ring bond data 205: ok 7585 # SSSR size matches reference 205: ok 7586 # correct SSSR count 205: ok 7587 # ring membership passed 205: ok 7588 # correct SSSR count 205: ok 7589 # ring membership passed 205: ok 7590 # correct SSSR count 205: ok 7591 # ring membership passed 205: ok 7592 # correct SSSR count 205: ok 7593 # ring membership passed 205: ok 7594 # correct SSSR count 205: ok 7595 # ring membership passed 205: ok 7596 # correct SSSR count 205: ok 7597 # ring membership passed 205: ok 7598 # correct SSSR count 205: ok 7599 # ring membership passed 205: ok 7600 # correct SSSR count 205: ok 7601 # ring membership passed 205: ok 7602 # correct SSSR count 205: ok 7603 # ring membership passed 205: ok 7604 # correct SSSR count 205: ok 7605 # ring membership passed 205: ok 7606 # correct SSSR count 205: ok 7607 # ring membership passed 205: ok 7608 # correct SSSR count 205: ok 7609 # ring membership passed 205: ok 7610 # correct SSSR count 205: ok 7611 # ring membership passed 205: ok 7612 # correct SSSR count 205: ok 7613 # ring membership passed 205: ok 7614 # correct ring bond data 205: ok 7615 # correct ring bond data 205: ok 7616 # correct ring bond data 205: ok 7617 # correct ring bond data 205: ok 7618 # correct ring bond data 205: ok 7619 # correct ring bond data 205: ok 7620 # correct ring bond data 205: ok 7621 # correct ring bond data 205: ok 7622 # correct ring bond data 205: ok 7623 # correct ring bond data 205: ok 7624 # correct ring bond data 205: ok 7625 # correct ring bond data 205: ok 7626 # correct ring bond data 205: ok 7627 # correct ring bond data 205: ok 7628 # correct ring bond data 205: ok 7629 # correct ring bond data 205: ok 7630 # correct ring bond data 205: ok 7631 # correct ring bond data 205: ok 7632 # correct ring bond data 205: ok 7633 # correct ring bond data 205: ok 7634 # correct ring bond data 205: ok 7635 # correct ring bond data 205: ok 7636 # correct ring bond data 205: ok 7637 # correct ring bond data 205: ok 7638 # correct ring bond data 205: ok 7639 # correct ring bond data 205: ok 7640 # correct ring bond data 205: ok 7641 # correct ring bond data 205: ok 7642 # correct ring bond data 205: ok 7643 # correct ring bond data 205: ok 7644 # correct ring bond data 205: ok 7645 # correct ring bond data 205: ok 7646 # correct ring bond data 205: ok 7647 # SSSR size matches reference 205: ok 7648 # correct SSSR count 205: ok 7649 # ring membership passed 205: ok 7650 # correct SSSR count 205: ok 7651 # ring membership passed 205: ok 7652 # correct SSSR count 205: ok 7653 # ring membership passed 205: ok 7654 # correct SSSR count 205: ok 7655 # ring membership passed 205: ok 7656 # correct SSSR count 205: ok 7657 # ring membership passed 205: ok 7658 # correct SSSR count 205: ok 7659 # ring membership passed 205: ok 7660 # correct SSSR count 205: ok 7661 # ring membership passed 205: ok 7662 # correct SSSR count 205: ok 7663 # ring membership passed 205: ok 7664 # correct SSSR count 205: ok 7665 # ring membership passed 205: ok 7666 # correct SSSR count 205: ok 7667 # ring membership passed 205: ok 7668 # correct SSSR count 205: ok 7669 # ring membership passed 205: ok 7670 # correct SSSR count 205: ok 7671 # ring membership passed 205: ok 7672 # correct SSSR count 205: ok 7673 # ring membership passed 205: ok 7674 # correct SSSR count 205: ok 7675 # ring membership passed 205: ok 7676 # correct SSSR count 205: ok 7677 # ring membership passed 205: ok 7678 # correct SSSR count 205: ok 7679 # ring membership passed 205: ok 7680 # correct SSSR count 205: ok 7681 # ring membership passed 205: ok 7682 # correct SSSR count 205: ok 7683 # ring membership passed 205: ok 7684 # correct SSSR count 205: ok 7685 # ring membership passed 205: ok 7686 # correct SSSR count 205: ok 7687 # ring membership passed 205: ok 7688 # correct SSSR count 205: ok 7689 # ring membership passed 205: ok 7690 # correct SSSR count 205: ok 7691 # ring membership passed 205: ok 7692 # correct SSSR count 205: ok 7693 # ring membership passed 205: ok 7694 # correct SSSR count 205: ok 7695 # ring membership passed 205: ok 7696 # correct SSSR count 205: ok 7697 # ring membership passed 205: ok 7698 # correct SSSR count 205: ok 7699 # ring membership passed 205: ok 7700 # correct SSSR count 205: ok 7701 # ring membership passed 205: ok 7702 # correct SSSR count 205: ok 7703 # ring membership passed 205: ok 7704 # correct SSSR count 205: ok 7705 # ring membership passed 205: ok 7706 # correct SSSR count 205: ok 7707 # ring membership passed 205: ok 7708 # correct ring bond data 205: ok 7709 # correct ring bond data 205: ok 7710 # correct ring bond data 205: ok 7711 # correct ring bond data 205: ok 7712 # correct ring bond data 205: ok 7713 # correct ring bond data 205: ok 7714 # correct ring bond data 205: ok 7715 # correct ring bond data 205: ok 7716 # correct ring bond data 205: ok 7717 # correct ring bond data 205: ok 7718 # correct ring bond data 205: ok 7719 # correct ring bond data 205: ok 7720 # correct ring bond data 205: ok 7721 # correct ring bond data 205: ok 7722 # correct ring bond data 205: ok 7723 # correct ring bond data 205: ok 7724 # correct ring bond data 205: ok 7725 # correct ring bond data 205: ok 7726 # correct ring bond data 205: ok 7727 # correct ring bond data 205: ok 7728 # correct ring bond data 205: ok 7729 # SSSR size matches reference 205: ok 7730 # correct SSSR count 205: ok 7731 # ring membership passed 205: ok 7732 # correct SSSR count 205: ok 7733 # ring membership passed 205: ok 7734 # correct SSSR count 205: ok 7735 # ring membership passed 205: ok 7736 # correct SSSR count 205: ok 7737 # ring membership passed 205: ok 7738 # correct SSSR count 205: ok 7739 # ring membership passed 205: ok 7740 # correct SSSR count 205: ok 7741 # ring membership passed 205: ok 7742 # correct SSSR count 205: ok 7743 # ring membership passed 205: ok 7744 # correct SSSR count 205: ok 7745 # ring membership passed 205: ok 7746 # correct SSSR count 205: ok 7747 # ring membership passed 205: ok 7748 # correct SSSR count 205: ok 7749 # ring membership passed 205: ok 7750 # correct SSSR count 205: ok 7751 # ring membership passed 205: ok 7752 # correct SSSR count 205: ok 7753 # ring membership passed 205: ok 7754 # correct SSSR count 205: ok 7755 # ring membership passed 205: ok 7756 # correct SSSR count 205: ok 7757 # ring membership passed 205: ok 7758 # correct SSSR count 205: ok 7759 # ring membership passed 205: ok 7760 # correct SSSR count 205: ok 7761 # ring membership passed 205: ok 7762 # correct SSSR count 205: ok 7763 # ring membership passed 205: ok 7764 # correct SSSR count 205: ok 7765 # ring membership passed 205: ok 7766 # correct SSSR count 205: ok 7767 # ring membership passed 205: ok 7768 # correct SSSR count 205: ok 7769 # ring membership passed 205: ok 7770 # correct ring bond data 205: ok 7771 # correct ring bond data 205: ok 7772 # correct ring bond data 205: ok 7773 # correct ring bond data 205: ok 7774 # correct ring bond data 205: ok 7775 # correct ring bond data 205: ok 7776 # correct ring bond data 205: ok 7777 # correct ring bond data 205: ok 7778 # correct ring bond data 205: ok 7779 # correct ring bond data 205: ok 7780 # correct ring bond data 205: ok 7781 # correct ring bond data 205: ok 7782 # correct ring bond data 205: ok 7783 # correct ring bond data 205: ok 7784 # correct ring bond data 205: ok 7785 # correct ring bond data 205: ok 7786 # correct ring bond data 205: ok 7787 # correct ring bond data 205: ok 7788 # correct ring bond data 205: ok 7789 # correct ring bond data 205: ok 7790 # correct ring bond data 205: ok 7791 # correct ring bond data 205: ok 7792 # correct ring bond data 205: ok 7793 # correct ring bond data 205: ok 7794 # correct ring bond data 205: ok 7795 # correct ring bond data 205: ok 7796 # correct ring bond data 205: ok 7797 # SSSR size matches reference 205: ok 7798 # correct SSSR count 205: ok 7799 # ring membership passed 205: ok 7800 # correct SSSR count 205: ok 7801 # ring membership passed 205: ok 7802 # correct SSSR count 205: ok 7803 # ring membership passed 205: ok 7804 # correct SSSR count 205: ok 7805 # ring membership passed 205: ok 7806 # correct SSSR count 205: ok 7807 # ring membership passed 205: ok 7808 # correct SSSR count 205: ok 7809 # ring membership passed 205: ok 7810 # correct SSSR count 205: ok 7811 # ring membership passed 205: ok 7812 # correct SSSR count 205: ok 7813 # ring membership passed 205: ok 7814 # correct SSSR count 205: ok 7815 # ring membership passed 205: ok 7816 # correct SSSR count 205: ok 7817 # ring membership passed 205: ok 7818 # correct SSSR count 205: ok 7819 # ring membership passed 205: ok 7820 # correct SSSR count 205: ok 7821 # ring membership passed 205: ok 7822 # correct SSSR count 205: ok 7823 # ring membership passed 205: ok 7824 # correct SSSR count 205: ok 7825 # ring membership passed 205: ok 7826 # correct SSSR count 205: ok 7827 # ring membership passed 205: ok 7828 # correct SSSR count 205: ok 7829 # ring membership passed 205: ok 7830 # correct SSSR count 205: ok 7831 # ring membership passed 205: ok 7832 # correct SSSR count 205: ok 7833 # ring membership passed 205: ok 7834 # correct SSSR count 205: ok 7835 # ring membership passed 205: ok 7836 # correct SSSR count 205: ok 7837 # ring membership passed 205: ok 7838 # correct SSSR count 205: ok 7839 # ring membership passed 205: ok 7840 # correct SSSR count 205: ok 7841 # ring membership passed 205: ok 7842 # correct SSSR count 205: ok 7843 # ring membership passed 205: ok 7844 # correct SSSR count 205: ok 7845 # ring membership passed 205: ok 7846 # correct SSSR count 205: ok 7847 # ring membership passed 205: ok 7848 # correct SSSR count 205: ok 7849 # ring membership passed 205: ok 7850 # correct ring bond data 205: ok 7851 # correct ring bond data 205: ok 7852 # correct ring bond data 205: ok 7853 # correct ring bond data 205: ok 7854 # correct ring bond data 205: ok 7855 # correct ring bond data 205: ok 7856 # correct ring bond data 205: ok 7857 # correct ring bond data 205: ok 7858 # correct ring bond data 205: ok 7859 # correct ring bond data 205: ok 7860 # correct ring bond data 205: ok 7861 # correct ring bond data 205: ok 7862 # correct ring bond data 205: ok 7863 # correct ring bond data 205: ok 7864 # correct ring bond data 205: ok 7865 # correct ring bond data 205: ok 7866 # correct ring bond data 205: ok 7867 # correct ring bond data 205: ok 7868 # correct ring bond data 205: ok 7869 # correct ring bond data 205: ok 7870 # correct ring bond data 205: ok 7871 # correct ring bond data 205: ok 7872 # correct ring bond data 205: ok 7873 # correct ring bond data 205: ok 7874 # correct ring bond data 205: ok 7875 # SSSR size matches reference 205: ok 7876 # correct SSSR count 205: ok 7877 # ring membership passed 205: ok 7878 # correct SSSR count 205: ok 7879 # ring membership passed 205: ok 7880 # correct SSSR count 205: ok 7881 # ring membership passed 205: ok 7882 # correct SSSR count 205: ok 7883 # ring membership passed 205: ok 7884 # correct SSSR count 205: ok 7885 # ring membership passed 205: ok 7886 # correct SSSR count 205: ok 7887 # ring membership passed 205: ok 7888 # correct SSSR count 205: ok 7889 # ring membership passed 205: ok 7890 # correct SSSR count 205: ok 7891 # ring membership passed 205: ok 7892 # correct SSSR count 205: ok 7893 # ring membership passed 205: ok 7894 # correct SSSR count 205: ok 7895 # ring membership passed 205: ok 7896 # correct SSSR count 205: ok 7897 # ring membership passed 205: ok 7898 # correct SSSR count 205: ok 7899 # ring membership passed 205: ok 7900 # correct SSSR count 205: ok 7901 # ring membership passed 205: ok 7902 # correct SSSR count 205: ok 7903 # ring membership passed 205: ok 7904 # correct SSSR count 205: ok 7905 # ring membership passed 205: ok 7906 # correct SSSR count 205: ok 7907 # ring membership passed 205: ok 7908 # correct SSSR count 205: ok 7909 # ring membership passed 205: ok 7910 # correct SSSR count 205: ok 7911 # ring membership passed 205: ok 7912 # correct SSSR count 205: ok 7913 # ring membership passed 205: ok 7914 # correct SSSR count 205: ok 7915 # ring membership passed 205: ok 7916 # correct SSSR count 205: ok 7917 # ring membership passed 205: ok 7918 # correct SSSR count 205: ok 7919 # ring membership passed 205: ok 7920 # correct SSSR count 205: ok 7921 # ring membership passed 205: ok 7922 # correct SSSR count 205: ok 7923 # ring membership passed 205: ok 7924 # correct ring bond data 205: ok 7925 # correct ring bond data 205: ok 7926 # correct ring bond data 205: ok 7927 # correct ring bond data 205: ok 7928 # correct ring bond data 205: ok 7929 # correct ring bond data 205: ok 7930 # correct ring bond data 205: ok 7931 # correct ring bond data 205: ok 7932 # correct ring bond data 205: ok 7933 # correct ring bond data 205: ok 7934 # correct ring bond data 205: ok 7935 # correct ring bond data 205: ok 7936 # correct ring bond data 205: ok 7937 # correct ring bond data 205: ok 7938 # correct ring bond data 205: ok 7939 # correct ring bond data 205: ok 7940 # correct ring bond data 205: ok 7941 # correct ring bond data 205: ok 7942 # correct ring bond data 205: ok 7943 # correct ring bond data 205: ok 7944 # correct ring bond data 205: ok 7945 # correct ring bond data 205: ok 7946 # correct ring bond data 205: ok 7947 # correct ring bond data 205: ok 7948 # correct ring bond data 205: ok 7949 # correct ring bond data 205: ok 7950 # correct ring bond data 205: ok 7951 # correct ring bond data 205: ok 7952 # correct ring bond data 205: ok 7953 # correct ring bond data 205: ok 7954 # correct ring bond data 205: ok 7955 # correct ring bond data 205: ok 7956 # correct ring bond data 205: ok 7957 # SSSR size matches reference 205: ok 7958 # correct SSSR count 205: ok 7959 # ring membership passed 205: ok 7960 # correct SSSR count 205: ok 7961 # ring membership passed 205: ok 7962 # correct SSSR count 205: ok 7963 # ring membership passed 205: ok 7964 # correct SSSR count 205: ok 7965 # ring membership passed 205: ok 7966 # correct SSSR count 205: ok 7967 # ring membership passed 205: ok 7968 # correct SSSR count 205: ok 7969 # ring membership passed 205: ok 7970 # correct SSSR count 205: ok 7971 # ring membership passed 205: ok 7972 # correct SSSR count 205: ok 7973 # ring membership passed 205: ok 7974 # correct SSSR count 205: ok 7975 # ring membership passed 205: ok 7976 # correct SSSR count 205: ok 7977 # ring membership passed 205: ok 7978 # correct SSSR count 205: ok 7979 # ring membership passed 205: ok 7980 # correct SSSR count 205: ok 7981 # ring membership passed 205: ok 7982 # correct SSSR count 205: ok 7983 # ring membership passed 205: ok 7984 # correct SSSR count 205: ok 7985 # ring membership passed 205: ok 7986 # correct SSSR count 205: ok 7987 # ring membership passed 205: ok 7988 # correct SSSR count 205: ok 7989 # ring membership passed 205: ok 7990 # correct SSSR count 205: ok 7991 # ring membership passed 205: ok 7992 # correct SSSR count 205: ok 7993 # ring membership passed 205: ok 7994 # correct SSSR count 205: ok 7995 # ring membership passed 205: ok 7996 # correct SSSR count 205: ok 7997 # ring membership passed 205: ok 7998 # correct SSSR count 205: ok 7999 # ring membership passed 205: ok 8000 # correct SSSR count 205: ok 8001 # ring membership passed 205: ok 8002 # correct SSSR count 205: ok 8003 # ring membership passed 205: ok 8004 # correct SSSR count 205: ok 8005 # ring membership passed 205: ok 8006 # correct SSSR count 205: ok 8007 # ring membership passed 205: ok 8008 # correct SSSR count 205: ok 8009 # ring membership passed 205: ok 8010 # correct SSSR count 205: ok 8011 # ring membership passed 205: ok 8012 # correct SSSR count 205: ok 8013 # ring membership passed 205: ok 8014 # correct SSSR count 205: ok 8015 # ring membership passed 205: ok 8016 # correct SSSR count 205: ok 8017 # ring membership passed 205: ok 8018 # correct SSSR count 205: ok 8019 # ring membership passed 205: ok 8020 # correct ring bond data 205: ok 8021 # correct ring bond data 205: ok 8022 # correct ring bond data 205: ok 8023 # correct ring bond data 205: ok 8024 # correct ring bond data 205: ok 8025 # correct ring bond data 205: ok 8026 # correct ring bond data 205: ok 8027 # correct ring bond data 205: ok 8028 # correct ring bond data 205: ok 8029 # correct ring bond data 205: ok 8030 # correct ring bond data 205: ok 8031 # correct ring bond data 205: ok 8032 # correct ring bond data 205: ok 8033 # correct ring bond data 205: ok 8034 # correct ring bond data 205: ok 8035 # correct ring bond data 205: ok 8036 # correct ring bond data 205: ok 8037 # correct ring bond data 205: ok 8038 # correct ring bond data 205: ok 8039 # correct ring bond data 205: ok 8040 # correct ring bond data 205: ok 8041 # correct ring bond data 205: ok 8042 # correct ring bond data 205: ok 8043 # correct ring bond data 205: ok 8044 # correct ring bond data 205: ok 8045 # SSSR size matches reference 205: ok 8046 # correct SSSR count 205: ok 8047 # ring membership passed 205: ok 8048 # correct SSSR count 205: ok 8049 # ring membership passed 205: ok 8050 # correct SSSR count 205: ok 8051 # ring membership passed 205: ok 8052 # correct SSSR count 205: ok 8053 # ring membership passed 205: ok 8054 # correct SSSR count 205: ok 8055 # ring membership passed 205: ok 8056 # correct SSSR count 205: ok 8057 # ring membership passed 205: ok 8058 # correct SSSR count 205: ok 8059 # ring membership passed 205: ok 8060 # correct SSSR count 205: ok 8061 # ring membership passed 205: ok 8062 # correct SSSR count 205: ok 8063 # ring membership passed 205: ok 8064 # correct SSSR count 205: ok 8065 # ring membership passed 205: ok 8066 # correct SSSR count 205: ok 8067 # ring membership passed 205: ok 8068 # correct SSSR count 205: ok 8069 # ring membership passed 205: ok 8070 # correct SSSR count 205: ok 8071 # ring membership passed 205: ok 8072 # correct SSSR count 205: ok 8073 # ring membership passed 205: ok 8074 # correct SSSR count 205: ok 8075 # ring membership passed 205: ok 8076 # correct SSSR count 205: ok 8077 # ring membership passed 205: ok 8078 # correct SSSR count 205: ok 8079 # ring membership passed 205: ok 8080 # correct SSSR count 205: ok 8081 # ring membership passed 205: ok 8082 # correct SSSR count 205: ok 8083 # ring membership passed 205: ok 8084 # correct SSSR count 205: ok 8085 # ring membership passed 205: ok 8086 # correct SSSR count 205: ok 8087 # ring membership passed 205: ok 8088 # correct SSSR count 205: ok 8089 # ring membership passed 205: ok 8090 # correct SSSR count 205: ok 8091 # ring membership passed 205: ok 8092 # correct SSSR count 205: ok 8093 # ring membership passed 205: ok 8094 # correct ring bond data 205: ok 8095 # correct ring bond data 205: ok 8096 # correct ring bond data 205: ok 8097 # correct ring bond data 205: ok 8098 # correct ring bond data 205: ok 8099 # correct ring bond data 205: ok 8100 # correct ring bond data 205: ok 8101 # correct ring bond data 205: ok 8102 # correct ring bond data 205: ok 8103 # correct ring bond data 205: ok 8104 # correct ring bond data 205: ok 8105 # correct ring bond data 205: ok 8106 # correct ring bond data 205: ok 8107 # correct ring bond data 205: ok 8108 # correct ring bond data 205: ok 8109 # correct ring bond data 205: ok 8110 # correct ring bond data 205: ok 8111 # correct ring bond data 205: ok 8112 # correct ring bond data 205: ok 8113 # correct ring bond data 205: ok 8114 # correct ring bond data 205: ok 8115 # correct ring bond data 205: ok 8116 # correct ring bond data 205: ok 8117 # correct ring bond data 205: ok 8118 # correct ring bond data 205: ok 8119 # correct ring bond data 205: ok 8120 # SSSR size matches reference 205: ok 8121 # correct SSSR count 205: ok 8122 # ring membership passed 205: ok 8123 # correct SSSR count 205: ok 8124 # ring membership passed 205: ok 8125 # correct SSSR count 205: ok 8126 # ring membership passed 205: ok 8127 # correct SSSR count 205: ok 8128 # ring membership passed 205: ok 8129 # correct SSSR count 205: ok 8130 # ring membership passed 205: ok 8131 # correct SSSR count 205: ok 8132 # ring membership passed 205: ok 8133 # correct SSSR count 205: ok 8134 # ring membership passed 205: ok 8135 # correct SSSR count 205: ok 8136 # ring membership passed 205: ok 8137 # correct SSSR count 205: ok 8138 # ring membership passed 205: ok 8139 # correct SSSR count 205: ok 8140 # ring membership passed 205: ok 8141 # correct SSSR count 205: ok 8142 # ring membership passed 205: ok 8143 # correct SSSR count 205: ok 8144 # ring membership passed 205: ok 8145 # correct SSSR count 205: ok 8146 # ring membership passed 205: ok 8147 # correct SSSR count 205: ok 8148 # ring membership passed 205: ok 8149 # correct SSSR count 205: ok 8150 # ring membership passed 205: ok 8151 # correct SSSR count 205: ok 8152 # ring membership passed 205: ok 8153 # correct SSSR count 205: ok 8154 # ring membership passed 205: ok 8155 # correct SSSR count 205: ok 8156 # ring membership passed 205: ok 8157 # correct SSSR count 205: ok 8158 # ring membership passed 205: ok 8159 # correct SSSR count 205: ok 8160 # ring membership passed 205: ok 8161 # correct SSSR count 205: ok 8162 # ring membership passed 205: ok 8163 # correct SSSR count 205: ok 8164 # ring membership passed 205: ok 8165 # correct SSSR count 205: ok 8166 # ring membership passed 205: ok 8167 # correct SSSR count 205: ok 8168 # ring membership passed 205: ok 8169 # correct SSSR count 205: ok 8170 # ring membership passed 205: ok 8171 # correct ring bond data 205: ok 8172 # correct ring bond data 205: ok 8173 # correct ring bond data 205: ok 8174 # correct ring bond data 205: ok 8175 # correct ring bond data 205: ok 8176 # correct ring bond data 205: ok 8177 # correct ring bond data 205: ok 8178 # correct ring bond data 205: ok 8179 # correct ring bond data 205: ok 8180 # correct ring bond data 205: ok 8181 # correct ring bond data 205: ok 8182 # correct ring bond data 205: ok 8183 # correct ring bond data 205: ok 8184 # correct ring bond data 205: ok 8185 # correct ring bond data 205: ok 8186 # correct ring bond data 205: ok 8187 # correct ring bond data 205: ok 8188 # correct ring bond data 205: ok 8189 # correct ring bond data 205: ok 8190 # correct ring bond data 205: ok 8191 # correct ring bond data 205: ok 8192 # correct ring bond data 205: ok 8193 # correct ring bond data 205: ok 8194 # correct ring bond data 205: ok 8195 # SSSR size matches reference 205: ok 8196 # correct SSSR count 205: ok 8197 # ring membership passed 205: ok 8198 # correct SSSR count 205: ok 8199 # ring membership passed 205: ok 8200 # correct SSSR count 205: ok 8201 # ring membership passed 205: ok 8202 # correct SSSR count 205: ok 8203 # ring membership passed 205: ok 8204 # correct SSSR count 205: ok 8205 # ring membership passed 205: ok 8206 # correct SSSR count 205: ok 8207 # ring membership passed 205: ok 8208 # correct SSSR count 205: ok 8209 # ring membership passed 205: ok 8210 # correct SSSR count 205: ok 8211 # ring membership passed 205: ok 8212 # correct SSSR count 205: ok 8213 # ring membership passed 205: ok 8214 # correct SSSR count 205: ok 8215 # ring membership passed 205: ok 8216 # correct SSSR count 205: ok 8217 # ring membership passed 205: ok 8218 # correct SSSR count 205: ok 8219 # ring membership passed 205: ok 8220 # correct SSSR count 205: ok 8221 # ring membership passed 205: ok 8222 # correct SSSR count 205: ok 8223 # ring membership passed 205: ok 8224 # correct SSSR count 205: ok 8225 # ring membership passed 205: ok 8226 # correct SSSR count 205: ok 8227 # ring membership passed 205: ok 8228 # correct SSSR count 205: ok 8229 # ring membership passed 205: ok 8230 # correct SSSR count 205: ok 8231 # ring membership passed 205: ok 8232 # correct SSSR count 205: ok 8233 # ring membership passed 205: ok 8234 # correct SSSR count 205: ok 8235 # ring membership passed 205: ok 8236 # correct SSSR count 205: ok 8237 # ring membership passed 205: ok 8238 # correct SSSR count 205: ok 8239 # ring membership passed 205: ok 8240 # correct SSSR count 205: ok 8241 # ring membership passed 205: ok 8242 # correct ring bond data 205: ok 8243 # correct ring bond data 205: ok 8244 # correct ring bond data 205: ok 8245 # correct ring bond data 205: ok 8246 # correct ring bond data 205: ok 8247 # correct ring bond data 205: ok 8248 # correct ring bond data 205: ok 8249 # correct ring bond data 205: ok 8250 # correct ring bond data 205: ok 8251 # correct ring bond data 205: ok 8252 # correct ring bond data 205: ok 8253 # correct ring bond data 205: ok 8254 # correct ring bond data 205: ok 8255 # correct ring bond data 205: ok 8256 # correct ring bond data 205: ok 8257 # correct ring bond data 205: ok 8258 # correct ring bond data 205: ok 8259 # correct ring bond data 205: ok 8260 # correct ring bond data 205: ok 8261 # SSSR size matches reference 205: ok 8262 # correct SSSR count 205: ok 8263 # ring membership passed 205: ok 8264 # correct SSSR count 205: ok 8265 # ring membership passed 205: ok 8266 # correct SSSR count 205: ok 8267 # ring membership passed 205: ok 8268 # correct SSSR count 205: ok 8269 # ring membership passed 205: ok 8270 # correct SSSR count 205: ok 8271 # ring membership passed 205: ok 8272 # correct SSSR count 205: ok 8273 # ring membership passed 205: ok 8274 # correct SSSR count 205: ok 8275 # ring membership passed 205: ok 8276 # correct SSSR count 205: ok 8277 # ring membership passed 205: ok 8278 # correct SSSR count 205: ok 8279 # ring membership passed 205: ok 8280 # correct SSSR count 205: ok 8281 # ring membership passed 205: ok 8282 # correct SSSR count 205: ok 8283 # ring membership passed 205: ok 8284 # correct SSSR count 205: ok 8285 # ring membership passed 205: ok 8286 # correct SSSR count 205: ok 8287 # ring membership passed 205: ok 8288 # correct SSSR count 205: ok 8289 # ring membership passed 205: ok 8290 # correct SSSR count 205: ok 8291 # ring membership passed 205: ok 8292 # correct SSSR count 205: ok 8293 # ring membership passed 205: ok 8294 # correct SSSR count 205: ok 8295 # ring membership passed 205: ok 8296 # correct SSSR count 205: ok 8297 # ring membership passed 205: ok 8298 # correct ring bond data 205: ok 8299 # correct ring bond data 205: ok 8300 # correct ring bond data 205: ok 8301 # correct ring bond data 205: ok 8302 # correct ring bond data 205: ok 8303 # correct ring bond data 205: ok 8304 # correct ring bond data 205: ok 8305 # correct ring bond data 205: ok 8306 # correct ring bond data 205: ok 8307 # correct ring bond data 205: ok 8308 # correct ring bond data 205: ok 8309 # correct ring bond data 205: ok 8310 # correct ring bond data 205: ok 8311 # correct ring bond data 205: ok 8312 # correct ring bond data 205: ok 8313 # correct ring bond data 205: ok 8314 # correct ring bond data 205: ok 8315 # correct ring bond data 205: ok 8316 # correct ring bond data 205: ok 8317 # SSSR size matches reference 205: ok 8318 # correct SSSR count 205: ok 8319 # ring membership passed 205: ok 8320 # correct SSSR count 205: ok 8321 # ring membership passed 205: ok 8322 # correct SSSR count 205: ok 8323 # ring membership passed 205: ok 8324 # correct SSSR count 205: ok 8325 # ring membership passed 205: ok 8326 # correct SSSR count 205: ok 8327 # ring membership passed 205: ok 8328 # correct SSSR count 205: ok 8329 # ring membership passed 205: ok 8330 # correct SSSR count 205: ok 8331 # ring membership passed 205: ok 8332 # correct SSSR count 205: ok 8333 # ring membership passed 205: ok 8334 # correct SSSR count 205: ok 8335 # ring membership passed 205: ok 8336 # correct SSSR count 205: ok 8337 # ring membership passed 205: ok 8338 # correct SSSR count 205: ok 8339 # ring membership passed 205: ok 8340 # correct SSSR count 205: ok 8341 # ring membership passed 205: ok 8342 # correct SSSR count 205: ok 8343 # ring membership passed 205: ok 8344 # correct SSSR count 205: ok 8345 # ring membership passed 205: ok 8346 # correct SSSR count 205: ok 8347 # ring membership passed 205: ok 8348 # correct SSSR count 205: ok 8349 # ring membership passed 205: ok 8350 # correct SSSR count 205: ok 8351 # ring membership passed 205: ok 8352 # correct SSSR count 205: ok 8353 # ring membership passed 205: ok 8354 # correct ring bond data 205: ok 8355 # correct ring bond data 205: ok 8356 # correct ring bond data 205: ok 8357 # correct ring bond data 205: ok 8358 # correct ring bond data 205: ok 8359 # correct ring bond data 205: ok 8360 # correct ring bond data 205: ok 8361 # correct ring bond data 205: ok 8362 # correct ring bond data 205: ok 8363 # correct ring bond data 205: ok 8364 # correct ring bond data 205: ok 8365 # correct ring bond data 205: ok 8366 # correct ring bond data 205: ok 8367 # correct ring bond data 205: ok 8368 # correct ring bond data 205: ok 8369 # correct ring bond data 205: ok 8370 # correct ring bond data 205: ok 8371 # correct ring bond data 205: ok 8372 # correct ring bond data 205: ok 8373 # correct ring bond data 205: ok 8374 # correct ring bond data 205: ok 8375 # SSSR size matches reference 205: ok 8376 # correct SSSR count 205: ok 8377 # ring membership passed 205: ok 8378 # correct SSSR count 205: ok 8379 # ring membership passed 205: ok 8380 # correct SSSR count 205: ok 8381 # ring membership passed 205: ok 8382 # correct SSSR count 205: ok 8383 # ring membership passed 205: ok 8384 # correct SSSR count 205: ok 8385 # ring membership passed 205: ok 8386 # correct SSSR count 205: ok 8387 # ring membership passed 205: ok 8388 # correct SSSR count 205: ok 8389 # ring membership passed 205: ok 8390 # correct SSSR count 205: ok 8391 # ring membership passed 205: ok 8392 # correct SSSR count 205: ok 8393 # ring membership passed 205: ok 8394 # correct SSSR count 205: ok 8395 # ring membership passed 205: ok 8396 # correct SSSR count 205: ok 8397 # ring membership passed 205: ok 8398 # correct SSSR count 205: ok 8399 # ring membership passed 205: ok 8400 # correct SSSR count 205: ok 8401 # ring membership passed 205: ok 8402 # correct SSSR count 205: ok 8403 # ring membership passed 205: ok 8404 # correct SSSR count 205: ok 8405 # ring membership passed 205: ok 8406 # correct SSSR count 205: ok 8407 # ring membership passed 205: ok 8408 # correct SSSR count 205: ok 8409 # ring membership passed 205: ok 8410 # correct SSSR count 205: ok 8411 # ring membership passed 205: ok 8412 # correct SSSR count 205: ok 8413 # ring membership passed 205: ok 8414 # correct SSSR count 205: ok 8415 # ring membership passed 205: ok 8416 # correct ring bond data 205: ok 8417 # correct ring bond data 205: ok 8418 # correct ring bond data 205: ok 8419 # correct ring bond data 205: ok 8420 # correct ring bond data 205: ok 8421 # correct ring bond data 205: ok 8422 # correct ring bond data 205: ok 8423 # correct ring bond data 205: ok 8424 # correct ring bond data 205: ok 8425 # correct ring bond data 205: ok 8426 # correct ring bond data 205: ok 8427 # correct ring bond data 205: ok 8428 # correct ring bond data 205: ok 8429 # SSSR size matches reference 205: ok 8430 # correct SSSR count 205: ok 8431 # ring membership passed 205: ok 8432 # correct SSSR count 205: ok 8433 # ring membership passed 205: ok 8434 # correct SSSR count 205: ok 8435 # ring membership passed 205: ok 8436 # correct SSSR count 205: ok 8437 # ring membership passed 205: ok 8438 # correct SSSR count 205: ok 8439 # ring membership passed 205: ok 8440 # correct SSSR count 205: ok 8441 # ring membership passed 205: ok 8442 # correct SSSR count 205: ok 8443 # ring membership passed 205: ok 8444 # correct SSSR count 205: ok 8445 # ring membership passed 205: ok 8446 # correct SSSR count 205: ok 8447 # ring membership passed 205: ok 8448 # correct SSSR count 205: ok 8449 # ring membership passed 205: ok 8450 # correct SSSR count 205: ok 8451 # ring membership passed 205: ok 8452 # correct SSSR count 205: ok 8453 # ring membership passed 205: ok 8454 # correct SSSR count 205: ok 8455 # ring membership passed 205: ok 8456 # correct ring bond data 205: ok 8457 # correct ring bond data 205: ok 8458 # correct ring bond data 205: ok 8459 # correct ring bond data 205: ok 8460 # correct ring bond data 205: ok 8461 # correct ring bond data 205: ok 8462 # correct ring bond data 205: ok 8463 # correct ring bond data 205: ok 8464 # correct ring bond data 205: ok 8465 # correct ring bond data 205: ok 8466 # correct ring bond data 205: ok 8467 # correct ring bond data 205: ok 8468 # correct ring bond data 205: ok 8469 # correct ring bond data 205: ok 8470 # correct ring bond data 205: ok 8471 # correct ring bond data 205: ok 8472 # correct ring bond data 205: ok 8473 # correct ring bond data 205: ok 8474 # correct ring bond data 205: ok 8475 # SSSR size matches reference 205: ok 8476 # correct SSSR count 205: ok 8477 # ring membership passed 205: ok 8478 # correct SSSR count 205: ok 8479 # ring membership passed 205: ok 8480 # correct SSSR count 205: ok 8481 # ring membership passed 205: ok 8482 # correct SSSR count 205: ok 8483 # ring membership passed 205: ok 8484 # correct SSSR count 205: ok 8485 # ring membership passed 205: ok 8486 # correct SSSR count 205: ok 8487 # ring membership passed 205: ok 8488 # correct SSSR count 205: ok 8489 # ring membership passed 205: ok 8490 # correct SSSR count 205: ok 8491 # ring membership passed 205: ok 8492 # correct SSSR count 205: ok 8493 # ring membership passed 205: ok 8494 # correct SSSR count 205: ok 8495 # ring membership passed 205: ok 8496 # correct SSSR count 205: ok 8497 # ring membership passed 205: ok 8498 # correct SSSR count 205: ok 8499 # ring membership passed 205: ok 8500 # correct SSSR count 205: ok 8501 # ring membership passed 205: ok 8502 # correct SSSR count 205: ok 8503 # ring membership passed 205: ok 8504 # correct SSSR count 205: ok 8505 # ring membership passed 205: ok 8506 # correct SSSR count 205: ok 8507 # ring membership passed 205: ok 8508 # correct SSSR count 205: ok 8509 # ring membership passed 205: ok 8510 # correct SSSR count 205: ok 8511 # ring membership passed 205: ok 8512 # correct ring bond data 205: ok 8513 # correct ring bond data 205: ok 8514 # correct ring bond data 205: ok 8515 # correct ring bond data 205: ok 8516 # correct ring bond data 205: ok 8517 # correct ring bond data 205: ok 8518 # correct ring bond data 205: ok 8519 # correct ring bond data 205: ok 8520 # correct ring bond data 205: ok 8521 # correct ring bond data 205: ok 8522 # correct ring bond data 205: ok 8523 # correct ring bond data 205: ok 8524 # correct ring bond data 205: ok 8525 # correct ring bond data 205: ok 8526 # correct ring bond data 205: ok 8527 # correct ring bond data 205: ok 8528 # SSSR size matches reference 205: ok 8529 # correct SSSR count 205: ok 8530 # ring membership passed 205: ok 8531 # correct SSSR count 205: ok 8532 # ring membership passed 205: ok 8533 # correct SSSR count 205: ok 8534 # ring membership passed 205: ok 8535 # correct SSSR count 205: ok 8536 # ring membership passed 205: ok 8537 # correct SSSR count 205: ok 8538 # ring membership passed 205: ok 8539 # correct SSSR count 205: ok 8540 # ring membership passed 205: ok 8541 # correct SSSR count 205: ok 8542 # ring membership passed 205: ok 8543 # correct SSSR count 205: ok 8544 # ring membership passed 205: ok 8545 # correct SSSR count 205: ok 8546 # ring membership passed 205: ok 8547 # correct SSSR count 205: ok 8548 # ring membership passed 205: ok 8549 # correct SSSR count 205: ok 8550 # ring membership passed 205: ok 8551 # correct SSSR count 205: ok 8552 # ring membership passed 205: ok 8553 # correct SSSR count 205: ok 8554 # ring membership passed 205: ok 8555 # correct SSSR count 205: ok 8556 # ring membership passed 205: ok 8557 # correct SSSR count 205: ok 8558 # ring membership passed 205: ok 8559 # correct ring bond data 205: ok 8560 # correct ring bond data 205: ok 8561 # correct ring bond data 205: ok 8562 # correct ring bond data 205: ok 8563 # correct ring bond data 205: ok 8564 # correct ring bond data 205: ok 8565 # correct ring bond data 205: ok 8566 # correct ring bond data 205: ok 8567 # correct ring bond data 205: ok 8568 # correct ring bond data 205: ok 8569 # correct ring bond data 205: ok 8570 # correct ring bond data 205: ok 8571 # correct ring bond data 205: ok 8572 # correct ring bond data 205: ok 8573 # correct ring bond data 205: ok 8574 # correct ring bond data 205: ok 8575 # correct ring bond data 205: ok 8576 # correct ring bond data 205: ok 8577 # correct ring bond data 205: ok 8578 # SSSR size matches reference 205: ok 8579 # correct SSSR count 205: ok 8580 # ring membership passed 205: ok 8581 # correct SSSR count 205: ok 8582 # ring membership passed 205: ok 8583 # correct SSSR count 205: ok 8584 # ring membership passed 205: ok 8585 # correct SSSR count 205: ok 8586 # ring membership passed 205: ok 8587 # correct SSSR count 205: ok 8588 # ring membership passed 205: ok 8589 # correct SSSR count 205: ok 8590 # ring membership passed 205: ok 8591 # correct SSSR count 205: ok 8592 # ring membership passed 205: ok 8593 # correct SSSR count 205: ok 8594 # ring membership passed 205: ok 8595 # correct SSSR count 205: ok 8596 # ring membership passed 205: ok 8597 # correct SSSR count 205: ok 8598 # ring membership passed 205: ok 8599 # correct SSSR count 205: ok 8600 # ring membership passed 205: ok 8601 # correct SSSR count 205: ok 8602 # ring membership passed 205: ok 8603 # correct SSSR count 205: ok 8604 # ring membership passed 205: ok 8605 # correct SSSR count 205: ok 8606 # ring membership passed 205: ok 8607 # correct SSSR count 205: ok 8608 # ring membership passed 205: ok 8609 # correct SSSR count 205: ok 8610 # ring membership passed 205: ok 8611 # correct SSSR count 205: ok 8612 # ring membership passed 205: ok 8613 # correct SSSR count 205: ok 8614 # ring membership passed 205: ok 8615 # correct ring bond data 205: ok 8616 # correct ring bond data 205: ok 8617 # correct ring bond data 205: ok 8618 # correct ring bond data 205: ok 8619 # correct ring bond data 205: ok 8620 # correct ring bond data 205: ok 8621 # correct ring bond data 205: ok 8622 # correct ring bond data 205: ok 8623 # correct ring bond data 205: ok 8624 # correct ring bond data 205: ok 8625 # correct ring bond data 205: ok 8626 # correct ring bond data 205: ok 8627 # correct ring bond data 205: ok 8628 # correct ring bond data 205: ok 8629 # correct ring bond data 205: ok 8630 # correct ring bond data 205: ok 8631 # correct ring bond data 205: ok 8632 # correct ring bond data 205: ok 8633 # correct ring bond data 205: ok 8634 # correct ring bond data 205: ok 8635 # correct ring bond data 205: ok 8636 # correct ring bond data 205: ok 8637 # correct ring bond data 205: ok 8638 # correct ring bond data 205: ok 8639 # correct ring bond data 205: ok 8640 # correct ring bond data 205: ok 8641 # SSSR size matches reference 205: ok 8642 # correct SSSR count 205: ok 8643 # ring membership passed 205: ok 8644 # correct SSSR count 205: ok 8645 # ring membership passed 205: ok 8646 # correct SSSR count 205: ok 8647 # ring membership passed 205: ok 8648 # correct SSSR count 205: ok 8649 # ring membership passed 205: ok 8650 # correct SSSR count 205: ok 8651 # ring membership passed 205: ok 8652 # correct SSSR count 205: ok 8653 # ring membership passed 205: ok 8654 # correct SSSR count 205: ok 8655 # ring membership passed 205: ok 8656 # correct SSSR count 205: ok 8657 # ring membership passed 205: ok 8658 # correct SSSR count 205: ok 8659 # ring membership passed 205: ok 8660 # correct SSSR count 205: ok 8661 # ring membership passed 205: ok 8662 # correct SSSR count 205: ok 8663 # ring membership passed 205: ok 8664 # correct SSSR count 205: ok 8665 # ring membership passed 205: ok 8666 # correct SSSR count 205: ok 8667 # ring membership passed 205: ok 8668 # correct SSSR count 205: ok 8669 # ring membership passed 205: ok 8670 # correct SSSR count 205: ok 8671 # ring membership passed 205: ok 8672 # correct SSSR count 205: ok 8673 # ring membership passed 205: ok 8674 # correct SSSR count 205: ok 8675 # ring membership passed 205: ok 8676 # correct SSSR count 205: ok 8677 # ring membership passed 205: ok 8678 # correct SSSR count 205: ok 8679 # ring membership passed 205: ok 8680 # correct SSSR count 205: ok 8681 # ring membership passed 205: ok 8682 # correct SSSR count 205: ok 8683 # ring membership passed 205: ok 8684 # correct SSSR count 205: ok 8685 # ring membership passed 205: ok 8686 # correct SSSR count 205: ok 8687 # ring membership passed 205: ok 8688 # correct SSSR count 205: ok 8689 # ring membership passed 205: ok 8690 # correct ring bond data 205: ok 8691 # correct ring bond data 205: ok 8692 # correct ring bond data 205: ok 8693 # correct ring bond data 205: ok 8694 # correct ring bond data 205: ok 8695 # correct ring bond data 205: ok 8696 # correct ring bond data 205: ok 8697 # correct ring bond data 205: ok 8698 # correct ring bond data 205: ok 8699 # correct ring bond data 205: ok 8700 # correct ring bond data 205: ok 8701 # correct ring bond data 205: ok 8702 # correct ring bond data 205: ok 8703 # correct ring bond data 205: ok 8704 # correct ring bond data 205: ok 8705 # correct ring bond data 205: ok 8706 # correct ring bond data 205: ok 8707 # correct ring bond data 205: ok 8708 # correct ring bond data 205: ok 8709 # correct ring bond data 205: ok 8710 # correct ring bond data 205: ok 8711 # correct ring bond data 205: ok 8712 # correct ring bond data 205: ok 8713 # correct ring bond data 205: ok 8714 # correct ring bond data 205: ok 8715 # correct ring bond data 205: ok 8716 # correct ring bond data 205: ok 8717 # correct ring bond data 205: ok 8718 # correct ring bond data 205: ok 8719 # correct ring bond data 205: ok 8720 # correct ring bond data 205: ok 8721 # correct ring bond data 205: ok 8722 # correct ring bond data 205: ok 8723 # correct ring bond data 205: ok 8724 # SSSR size matches reference 205: ok 8725 # correct SSSR count 205: ok 8726 # ring membership passed 205: ok 8727 # correct SSSR count 205: ok 8728 # ring membership passed 205: ok 8729 # correct SSSR count 205: ok 8730 # ring membership passed 205: ok 8731 # correct SSSR count 205: ok 8732 # ring membership passed 205: ok 8733 # correct SSSR count 205: ok 8734 # ring membership passed 205: ok 8735 # correct SSSR count 205: ok 8736 # ring membership passed 205: ok 8737 # correct SSSR count 205: ok 8738 # ring membership passed 205: ok 8739 # correct SSSR count 205: ok 8740 # ring membership passed 205: ok 8741 # correct SSSR count 205: ok 8742 # ring membership passed 205: ok 8743 # correct SSSR count 205: ok 8744 # ring membership passed 205: ok 8745 # correct SSSR count 205: ok 8746 # ring membership passed 205: ok 8747 # correct SSSR count 205: ok 8748 # ring membership passed 205: ok 8749 # correct SSSR count 205: ok 8750 # ring membership passed 205: ok 8751 # correct SSSR count 205: ok 8752 # ring membership passed 205: ok 8753 # correct SSSR count 205: ok 8754 # ring membership passed 205: ok 8755 # correct SSSR count 205: ok 8756 # ring membership passed 205: ok 8757 # correct SSSR count 205: ok 8758 # ring membership passed 205: ok 8759 # correct SSSR count 205: ok 8760 # ring membership passed 205: ok 8761 # correct SSSR count 205: ok 8762 # ring membership passed 205: ok 8763 # correct SSSR count 205: ok 8764 # ring membership passed 205: ok 8765 # correct SSSR count 205: ok 8766 # ring membership passed 205: ok 8767 # correct SSSR count 205: ok 8768 # ring membership passed 205: ok 8769 # correct SSSR count 205: ok 8770 # ring membership passed 205: ok 8771 # correct SSSR count 205: ok 8772 # ring membership passed 205: ok 8773 # correct SSSR count 205: ok 8774 # ring membership passed 205: ok 8775 # correct SSSR count 205: ok 8776 # ring membership passed 205: ok 8777 # correct SSSR count 205: ok 8778 # ring membership passed 205: ok 8779 # correct SSSR count 205: ok 8780 # ring membership passed 205: ok 8781 # correct SSSR count 205: ok 8782 # ring membership passed 205: ok 8783 # correct SSSR count 205: ok 8784 # ring membership passed 205: ok 8785 # correct SSSR count 205: ok 8786 # ring membership passed 205: ok 8787 # correct SSSR count 205: ok 8788 # ring membership passed 205: ok 8789 # correct ring bond data 205: ok 8790 # correct ring bond data 205: ok 8791 # correct ring bond data 205: ok 8792 # correct ring bond data 205: ok 8793 # correct ring bond data 205: ok 8794 # correct ring bond data 205: ok 8795 # correct ring bond data 205: ok 8796 # correct ring bond data 205: ok 8797 # correct ring bond data 205: ok 8798 # correct ring bond data 205: ok 8799 # correct ring bond data 205: ok 8800 # correct ring bond data 205: ok 8801 # correct ring bond data 205: ok 8802 # correct ring bond data 205: ok 8803 # correct ring bond data 205: ok 8804 # correct ring bond data 205: ok 8805 # correct ring bond data 205: ok 8806 # correct ring bond data 205: ok 8807 # correct ring bond data 205: ok 8808 # correct ring bond data 205: ok 8809 # correct ring bond data 205: ok 8810 # correct ring bond data 205: ok 8811 # correct ring bond data 205: ok 8812 # correct ring bond data 205: ok 8813 # correct ring bond data 205: ok 8814 # correct ring bond data 205: ok 8815 # correct ring bond data 205: ok 8816 # correct ring bond data 205: ok 8817 # correct ring bond data 205: ok 8818 # correct ring bond data 205: ok 8819 # correct ring bond data 205: ok 8820 # SSSR size matches reference 205: ok 8821 # correct SSSR count 205: ok 8822 # ring membership passed 205: ok 8823 # correct SSSR count 205: ok 8824 # ring membership passed 205: ok 8825 # correct SSSR count 205: ok 8826 # ring membership passed 205: ok 8827 # correct SSSR count 205: ok 8828 # ring membership passed 205: ok 8829 # correct SSSR count 205: ok 8830 # ring membership passed 205: ok 8831 # correct SSSR count 205: ok 8832 # ring membership passed 205: ok 8833 # correct SSSR count 205: ok 8834 # ring membership passed 205: ok 8835 # correct SSSR count 205: ok 8836 # ring membership passed 205: ok 8837 # correct SSSR count 205: ok 8838 # ring membership passed 205: ok 8839 # correct SSSR count 205: ok 8840 # ring membership passed 205: ok 8841 # correct SSSR count 205: ok 8842 # ring membership passed 205: ok 8843 # correct SSSR count 205: ok 8844 # ring membership passed 205: ok 8845 # correct SSSR count 205: ok 8846 # ring membership passed 205: ok 8847 # correct SSSR count 205: ok 8848 # ring membership passed 205: ok 8849 # correct SSSR count 205: ok 8850 # ring membership passed 205: ok 8851 # correct SSSR count 205: ok 8852 # ring membership passed 205: ok 8853 # correct SSSR count 205: ok 8854 # ring membership passed 205: ok 8855 # correct SSSR count 205: ok 8856 # ring membership passed 205: ok 8857 # correct SSSR count 205: ok 8858 # ring membership passed 205: ok 8859 # correct SSSR count 205: ok 8860 # ring membership passed 205: ok 8861 # correct SSSR count 205: ok 8862 # ring membership passed 205: ok 8863 # correct SSSR count 205: ok 8864 # ring membership passed 205: ok 8865 # correct SSSR count 205: ok 8866 # ring membership passed 205: ok 8867 # correct SSSR count 205: ok 8868 # ring membership passed 205: ok 8869 # correct SSSR count 205: ok 8870 # ring membership passed 205: ok 8871 # correct SSSR count 205: ok 8872 # ring membership passed 205: ok 8873 # correct SSSR count 205: ok 8874 # ring membership passed 205: ok 8875 # correct SSSR count 205: ok 8876 # ring membership passed 205: ok 8877 # correct SSSR count 205: ok 8878 # ring membership passed 205: ok 8879 # correct ring bond data 205: ok 8880 # correct ring bond data 205: ok 8881 # correct ring bond data 205: ok 8882 # correct ring bond data 205: ok 8883 # correct ring bond data 205: ok 8884 # correct ring bond data 205: ok 8885 # correct ring bond data 205: ok 8886 # correct ring bond data 205: ok 8887 # correct ring bond data 205: ok 8888 # SSSR size matches reference 205: ok 8889 # correct SSSR count 205: ok 8890 # ring membership passed 205: ok 8891 # correct SSSR count 205: ok 8892 # ring membership passed 205: ok 8893 # correct SSSR count 205: ok 8894 # ring membership passed 205: ok 8895 # correct SSSR count 205: ok 8896 # ring membership passed 205: ok 8897 # correct SSSR count 205: ok 8898 # ring membership passed 205: ok 8899 # correct SSSR count 205: ok 8900 # ring membership passed 205: ok 8901 # correct SSSR count 205: ok 8902 # ring membership passed 205: ok 8903 # correct SSSR count 205: ok 8904 # ring membership passed 205: ok 8905 # correct SSSR count 205: ok 8906 # ring membership passed 205: ok 8907 # correct ring bond data 205: ok 8908 # correct ring bond data 205: ok 8909 # correct ring bond data 205: ok 8910 # correct ring bond data 205: ok 8911 # correct ring bond data 205: ok 8912 # correct ring bond data 205: ok 8913 # correct ring bond data 205: ok 8914 # correct ring bond data 205: ok 8915 # correct ring bond data 205: ok 8916 # correct ring bond data 205: ok 8917 # correct ring bond data 205: ok 8918 # correct ring bond data 205: ok 8919 # correct ring bond data 205: ok 8920 # correct ring bond data 205: ok 8921 # correct ring bond data 205: ok 8922 # correct ring bond data 205: ok 8923 # correct ring bond data 205: ok 8924 # correct ring bond data 205: ok 8925 # SSSR size matches reference 205: ok 8926 # correct SSSR count 205: ok 8927 # ring membership passed 205: ok 8928 # correct SSSR count 205: ok 8929 # ring membership passed 205: ok 8930 # correct SSSR count 205: ok 8931 # ring membership passed 205: ok 8932 # correct SSSR count 205: ok 8933 # ring membership passed 205: ok 8934 # correct SSSR count 205: ok 8935 # ring membership passed 205: ok 8936 # correct SSSR count 205: ok 8937 # ring membership passed 205: ok 8938 # correct SSSR count 205: ok 8939 # ring membership passed 205: ok 8940 # correct SSSR count 205: ok 8941 # ring membership passed 205: ok 8942 # correct SSSR count 205: ok 8943 # ring membership passed 205: ok 8944 # correct SSSR count 205: ok 8945 # ring membership passed 205: ok 8946 # correct SSSR count 205: ok 8947 # ring membership passed 205: ok 8948 # correct SSSR count 205: ok 8949 # ring membership passed 205: ok 8950 # correct SSSR count 205: ok 8951 # ring membership passed 205: ok 8952 # correct SSSR count 205: ok 8953 # ring membership passed 205: ok 8954 # correct SSSR count 205: ok 8955 # ring membership passed 205: ok 8956 # correct SSSR count 205: ok 8957 # ring membership passed 205: ok 8958 # correct SSSR count 205: ok 8959 # ring membership passed 205: ok 8960 # correct ring bond data 205: ok 8961 # correct ring bond data 205: ok 8962 # correct ring bond data 205: ok 8963 # correct ring bond data 205: ok 8964 # correct ring bond data 205: ok 8965 # correct ring bond data 205: ok 8966 # correct ring bond data 205: ok 8967 # correct ring bond data 205: ok 8968 # correct ring bond data 205: ok 8969 # correct ring bond data 205: ok 8970 # correct ring bond data 205: ok 8971 # correct ring bond data 205: ok 8972 # correct ring bond data 205: ok 8973 # correct ring bond data 205: ok 8974 # SSSR size matches reference 205: ok 8975 # correct SSSR count 205: ok 8976 # ring membership passed 205: ok 8977 # correct SSSR count 205: ok 8978 # ring membership passed 205: ok 8979 # correct SSSR count 205: ok 8980 # ring membership passed 205: ok 8981 # correct SSSR count 205: ok 8982 # ring membership passed 205: ok 8983 # correct SSSR count 205: ok 8984 # ring membership passed 205: ok 8985 # correct SSSR count 205: ok 8986 # ring membership passed 205: ok 8987 # correct SSSR count 205: ok 8988 # ring membership passed 205: ok 8989 # correct SSSR count 205: ok 8990 # ring membership passed 205: ok 8991 # correct SSSR count 205: ok 8992 # ring membership passed 205: ok 8993 # correct SSSR count 205: ok 8994 # ring membership passed 205: ok 8995 # correct SSSR count 205: ok 8996 # ring membership passed 205: ok 8997 # correct SSSR count 205: ok 8998 # ring membership passed 205: ok 8999 # correct SSSR count 205: ok 9000 # ring membership passed 205: ok 9001 # correct ring bond data 205: ok 9002 # correct ring bond data 205: ok 9003 # correct ring bond data 205: ok 9004 # correct ring bond data 205: ok 9005 # correct ring bond data 205: ok 9006 # correct ring bond data 205: ok 9007 # correct ring bond data 205: ok 9008 # correct ring bond data 205: ok 9009 # correct ring bond data 205: ok 9010 # correct ring bond data 205: ok 9011 # correct ring bond data 205: ok 9012 # correct ring bond data 205: ok 9013 # correct ring bond data 205: ok 9014 # correct ring bond data 205: ok 9015 # SSSR size matches reference 205: ok 9016 # correct SSSR count 205: ok 9017 # ring membership passed 205: ok 9018 # correct SSSR count 205: ok 9019 # ring membership passed 205: ok 9020 # correct SSSR count 205: ok 9021 # ring membership passed 205: ok 9022 # correct SSSR count 205: ok 9023 # ring membership passed 205: ok 9024 # correct SSSR count 205: ok 9025 # ring membership passed 205: ok 9026 # correct SSSR count 205: ok 9027 # ring membership passed 205: ok 9028 # correct SSSR count 205: ok 9029 # ring membership passed 205: ok 9030 # correct SSSR count 205: ok 9031 # ring membership passed 205: ok 9032 # correct SSSR count 205: ok 9033 # ring membership passed 205: ok 9034 # correct SSSR count 205: ok 9035 # ring membership passed 205: ok 9036 # correct SSSR count 205: ok 9037 # ring membership passed 205: ok 9038 # correct SSSR count 205: ok 9039 # ring membership passed 205: ok 9040 # correct SSSR count 205: ok 9041 # ring membership passed 205: ok 9042 # correct SSSR count 205: ok 9043 # ring membership passed 205: ok 9044 # correct ring bond data 205: ok 9045 # correct ring bond data 205: ok 9046 # correct ring bond data 205: ok 9047 # correct ring bond data 205: ok 9048 # correct ring bond data 205: ok 9049 # correct ring bond data 205: ok 9050 # correct ring bond data 205: ok 9051 # correct ring bond data 205: ok 9052 # correct ring bond data 205: ok 9053 # correct ring bond data 205: ok 9054 # correct ring bond data 205: ok 9055 # SSSR size matches reference 205: ok 9056 # correct SSSR count 205: ok 9057 # ring membership passed 205: ok 9058 # correct SSSR count 205: ok 9059 # ring membership passed 205: ok 9060 # correct SSSR count 205: ok 9061 # ring membership passed 205: ok 9062 # correct SSSR count 205: ok 9063 # ring membership passed 205: ok 9064 # correct SSSR count 205: ok 9065 # ring membership passed 205: ok 9066 # correct SSSR count 205: ok 9067 # ring membership passed 205: ok 9068 # correct SSSR count 205: ok 9069 # ring membership passed 205: ok 9070 # correct SSSR count 205: ok 9071 # ring membership passed 205: ok 9072 # correct SSSR count 205: ok 9073 # ring membership passed 205: ok 9074 # correct SSSR count 205: ok 9075 # ring membership passed 205: ok 9076 # correct SSSR count 205: ok 9077 # ring membership passed 205: ok 9078 # correct SSSR count 205: ok 9079 # ring membership passed 205: ok 9080 # correct ring bond data 205: ok 9081 # correct ring bond data 205: ok 9082 # correct ring bond data 205: ok 9083 # correct ring bond data 205: ok 9084 # correct ring bond data 205: ok 9085 # correct ring bond data 205: ok 9086 # correct ring bond data 205: ok 9087 # correct ring bond data 205: ok 9088 # correct ring bond data 205: ok 9089 # correct ring bond data 205: ok 9090 # correct ring bond data 205: ok 9091 # correct ring bond data 205: ok 9092 # correct ring bond data 205: ok 9093 # correct ring bond data 205: ok 9094 # correct ring bond data 205: ok 9095 # correct ring bond data 205: ok 9096 # correct ring bond data 205: ok 9097 # correct ring bond data 205: ok 9098 # correct ring bond data 205: ok 9099 # correct ring bond data 205: ok 9100 # correct ring bond data 205: ok 9101 # correct ring bond data 205: ok 9102 # correct ring bond data 205: ok 9103 # correct ring bond data 205: ok 9104 # correct ring bond data 205: ok 9105 # correct ring bond data 205: ok 9106 # correct ring bond data 205: ok 9107 # correct ring bond data 205: ok 9108 # correct ring bond data 205: ok 9109 # SSSR size matches reference 205: ok 9110 # correct SSSR count 205: ok 9111 # ring membership passed 205: ok 9112 # correct SSSR count 205: ok 9113 # ring membership passed 205: ok 9114 # correct SSSR count 205: ok 9115 # ring membership passed 205: ok 9116 # correct SSSR count 205: ok 9117 # ring membership passed 205: ok 9118 # correct SSSR count 205: ok 9119 # ring membership passed 205: ok 9120 # correct SSSR count 205: ok 9121 # ring membership passed 205: ok 9122 # correct SSSR count 205: ok 9123 # ring membership passed 205: ok 9124 # correct SSSR count 205: ok 9125 # ring membership passed 205: ok 9126 # correct SSSR count 205: ok 9127 # ring membership passed 205: ok 9128 # correct SSSR count 205: ok 9129 # ring membership passed 205: ok 9130 # correct SSSR count 205: ok 9131 # ring membership passed 205: ok 9132 # correct SSSR count 205: ok 9133 # ring membership passed 205: ok 9134 # correct SSSR count 205: ok 9135 # ring membership passed 205: ok 9136 # correct SSSR count 205: ok 9137 # ring membership passed 205: ok 9138 # correct SSSR count 205: ok 9139 # ring membership passed 205: ok 9140 # correct SSSR count 205: ok 9141 # ring membership passed 205: ok 9142 # correct SSSR count 205: ok 9143 # ring membership passed 205: ok 9144 # correct SSSR count 205: ok 9145 # ring membership passed 205: ok 9146 # correct SSSR count 205: ok 9147 # ring membership passed 205: ok 9148 # correct SSSR count 205: ok 9149 # ring membership passed 205: ok 9150 # correct SSSR count 205: ok 9151 # ring membership passed 205: ok 9152 # correct SSSR count 205: ok 9153 # ring membership passed 205: ok 9154 # correct SSSR count 205: ok 9155 # ring membership passed 205: ok 9156 # correct SSSR count 205: ok 9157 # ring membership passed 205: ok 9158 # correct SSSR count 205: ok 9159 # ring membership passed 205: ok 9160 # correct SSSR count 205: ok 9161 # ring membership passed 205: ok 9162 # correct SSSR count 205: ok 9163 # ring membership passed 205: ok 9164 # correct SSSR count 205: ok 9165 # ring membership passed 205: ok 9166 # correct ring bond data 205: ok 9167 # correct ring bond data 205: ok 9168 # correct ring bond data 205: ok 9169 # correct ring bond data 205: ok 9170 # correct ring bond data 205: ok 9171 # correct ring bond data 205: ok 9172 # correct ring bond data 205: ok 9173 # correct ring bond data 205: ok 9174 # correct ring bond data 205: ok 9175 # correct ring bond data 205: ok 9176 # correct ring bond data 205: ok 9177 # correct ring bond data 205: ok 9178 # correct ring bond data 205: ok 9179 # correct ring bond data 205: ok 9180 # correct ring bond data 205: ok 9181 # correct ring bond data 205: ok 9182 # correct ring bond data 205: ok 9183 # correct ring bond data 205: ok 9184 # correct ring bond data 205: ok 9185 # correct ring bond data 205: ok 9186 # correct ring bond data 205: ok 9187 # correct ring bond data 205: ok 9188 # correct ring bond data 205: ok 9189 # correct ring bond data 205: ok 9190 # correct ring bond data 205: ok 9191 # correct ring bond data 205: ok 9192 # correct ring bond data 205: ok 9193 # correct ring bond data 205: ok 9194 # correct ring bond data 205: ok 9195 # correct ring bond data 205: ok 9196 # correct ring bond data 205: ok 9197 # SSSR size matches reference 205: ok 9198 # correct SSSR count 205: ok 9199 # ring membership passed 205: ok 9200 # correct SSSR count 205: ok 9201 # ring membership passed 205: ok 9202 # correct SSSR count 205: ok 9203 # ring membership passed 205: ok 9204 # correct SSSR count 205: ok 9205 # ring membership passed 205: ok 9206 # correct SSSR count 205: ok 9207 # ring membership passed 205: ok 9208 # correct SSSR count 205: ok 9209 # ring membership passed 205: ok 9210 # correct SSSR count 205: ok 9211 # ring membership passed 205: ok 9212 # correct SSSR count 205: ok 9213 # ring membership passed 205: ok 9214 # correct SSSR count 205: ok 9215 # ring membership passed 205: ok 9216 # correct SSSR count 205: ok 9217 # ring membership passed 205: ok 9218 # correct SSSR count 205: ok 9219 # ring membership passed 205: ok 9220 # correct SSSR count 205: ok 9221 # ring membership passed 205: ok 9222 # correct SSSR count 205: ok 9223 # ring membership passed 205: ok 9224 # correct SSSR count 205: ok 9225 # ring membership passed 205: ok 9226 # correct SSSR count 205: ok 9227 # ring membership passed 205: ok 9228 # correct SSSR count 205: ok 9229 # ring membership passed 205: ok 9230 # correct SSSR count 205: ok 9231 # ring membership passed 205: ok 9232 # correct SSSR count 205: ok 9233 # ring membership passed 205: ok 9234 # correct SSSR count 205: ok 9235 # ring membership passed 205: ok 9236 # correct SSSR count 205: ok 9237 # ring membership passed 205: ok 9238 # correct SSSR count 205: ok 9239 # ring membership passed 205: ok 9240 # correct SSSR count 205: ok 9241 # ring membership passed 205: ok 9242 # correct SSSR count 205: ok 9243 # ring membership passed 205: ok 9244 # correct SSSR count 205: ok 9245 # ring membership passed 205: ok 9246 # correct SSSR count 205: ok 9247 # ring membership passed 205: ok 9248 # correct SSSR count 205: ok 9249 # ring membership passed 205: ok 9250 # correct SSSR count 205: ok 9251 # ring membership passed 205: ok 9252 # correct SSSR count 205: ok 9253 # ring membership passed 205: ok 9254 # correct ring bond data 205: ok 9255 # correct ring bond data 205: ok 9256 # correct ring bond data 205: ok 9257 # correct ring bond data 205: ok 9258 # correct ring bond data 205: ok 9259 # correct ring bond data 205: ok 9260 # correct ring bond data 205: ok 9261 # correct ring bond data 205: ok 9262 # correct ring bond data 205: ok 9263 # correct ring bond data 205: ok 9264 # correct ring bond data 205: ok 9265 # correct ring bond data 205: ok 9266 # correct ring bond data 205: ok 9267 # correct ring bond data 205: ok 9268 # correct ring bond data 205: ok 9269 # correct ring bond data 205: ok 9270 # correct ring bond data 205: ok 9271 # correct ring bond data 205: ok 9272 # correct ring bond data 205: ok 9273 # SSSR size matches reference 205: ok 9274 # correct SSSR count 205: ok 9275 # ring membership passed 205: ok 9276 # correct SSSR count 205: ok 9277 # ring membership passed 205: ok 9278 # correct SSSR count 205: ok 9279 # ring membership passed 205: ok 9280 # correct SSSR count 205: ok 9281 # ring membership passed 205: ok 9282 # correct SSSR count 205: ok 9283 # ring membership passed 205: ok 9284 # correct SSSR count 205: ok 9285 # ring membership passed 205: ok 9286 # correct SSSR count 205: ok 9287 # ring membership passed 205: ok 9288 # correct SSSR count 205: ok 9289 # ring membership passed 205: ok 9290 # correct SSSR count 205: ok 9291 # ring membership passed 205: ok 9292 # correct SSSR count 205: ok 9293 # ring membership passed 205: ok 9294 # correct SSSR count 205: ok 9295 # ring membership passed 205: ok 9296 # correct SSSR count 205: ok 9297 # ring membership passed 205: ok 9298 # correct SSSR count 205: ok 9299 # ring membership passed 205: ok 9300 # correct SSSR count 205: ok 9301 # ring membership passed 205: ok 9302 # correct SSSR count 205: ok 9303 # ring membership passed 205: ok 9304 # correct SSSR count 205: ok 9305 # ring membership passed 205: ok 9306 # correct SSSR count 205: ok 9307 # ring membership passed 205: ok 9308 # correct SSSR count 205: ok 9309 # ring membership passed 205: ok 9310 # correct SSSR count 205: ok 9311 # ring membership passed 205: ok 9312 # correct ring bond data 205: ok 9313 # correct ring bond data 205: ok 9314 # correct ring bond data 205: ok 9315 # correct ring bond data 205: ok 9316 # correct ring bond data 205: ok 9317 # correct ring bond data 205: ok 9318 # correct ring bond data 205: ok 9319 # correct ring bond data 205: ok 9320 # correct ring bond data 205: ok 9321 # correct ring bond data 205: ok 9322 # correct ring bond data 205: ok 9323 # correct ring bond data 205: ok 9324 # correct ring bond data 205: ok 9325 # correct ring bond data 205: ok 9326 # correct ring bond data 205: ok 9327 # correct ring bond data 205: ok 9328 # correct ring bond data 205: ok 9329 # correct ring bond data 205: ok 9330 # correct ring bond data 205: ok 9331 # correct ring bond data 205: ok 9332 # correct ring bond data 205: ok 9333 # correct ring bond data 205: ok 9334 # correct ring bond data 205: ok 9335 # correct ring bond data 205: ok 9336 # correct ring bond data 205: ok 9337 # SSSR size matches reference 205: ok 9338 # correct SSSR count 205: ok 9339 # ring membership passed 205: ok 9340 # correct SSSR count 205: ok 9341 # ring membership passed 205: ok 9342 # correct SSSR count 205: ok 9343 # ring membership passed 205: ok 9344 # correct SSSR count 205: ok 9345 # ring membership passed 205: ok 9346 # correct SSSR count 205: ok 9347 # ring membership passed 205: ok 9348 # correct SSSR count 205: ok 9349 # ring membership passed 205: ok 9350 # correct SSSR count 205: ok 9351 # ring membership passed 205: ok 9352 # correct SSSR count 205: ok 9353 # ring membership passed 205: ok 9354 # correct SSSR count 205: ok 9355 # ring membership passed 205: ok 9356 # correct SSSR count 205: ok 9357 # ring membership passed 205: ok 9358 # correct SSSR count 205: ok 9359 # ring membership passed 205: ok 9360 # correct SSSR count 205: ok 9361 # ring membership passed 205: ok 9362 # correct SSSR count 205: ok 9363 # ring membership passed 205: ok 9364 # correct SSSR count 205: ok 9365 # ring membership passed 205: ok 9366 # correct SSSR count 205: ok 9367 # ring membership passed 205: ok 9368 # correct SSSR count 205: ok 9369 # ring membership passed 205: ok 9370 # correct SSSR count 205: ok 9371 # ring membership passed 205: ok 9372 # correct SSSR count 205: ok 9373 # ring membership passed 205: ok 9374 # correct SSSR count 205: ok 9375 # ring membership passed 205: ok 9376 # correct SSSR count 205: ok 9377 # ring membership passed 205: ok 9378 # correct SSSR count 205: ok 9379 # ring membership passed 205: ok 9380 # correct SSSR count 205: ok 9381 # ring membership passed 205: ok 9382 # correct ring bond data 205: ok 9383 # correct ring bond data 205: ok 9384 # correct ring bond data 205: ok 9385 # correct ring bond data 205: ok 9386 # correct ring bond data 205: ok 9387 # correct ring bond data 205: ok 9388 # correct ring bond data 205: ok 9389 # correct ring bond data 205: ok 9390 # correct ring bond data 205: ok 9391 # correct ring bond data 205: ok 9392 # correct ring bond data 205: ok 9393 # correct ring bond data 205: ok 9394 # correct ring bond data 205: ok 9395 # correct ring bond data 205: ok 9396 # correct ring bond data 205: ok 9397 # correct ring bond data 205: ok 9398 # correct ring bond data 205: ok 9399 # correct ring bond data 205: ok 9400 # SSSR size matches reference 205: ok 9401 # correct SSSR count 205: ok 9402 # ring membership passed 205: ok 9403 # correct SSSR count 205: ok 9404 # ring membership passed 205: ok 9405 # correct SSSR count 205: ok 9406 # ring membership passed 205: ok 9407 # correct SSSR count 205: ok 9408 # ring membership passed 205: ok 9409 # correct SSSR count 205: ok 9410 # ring membership passed 205: ok 9411 # correct SSSR count 205: ok 9412 # ring membership passed 205: ok 9413 # correct SSSR count 205: ok 9414 # ring membership passed 205: ok 9415 # correct SSSR count 205: ok 9416 # ring membership passed 205: ok 9417 # correct SSSR count 205: ok 9418 # ring membership passed 205: ok 9419 # correct SSSR count 205: ok 9420 # ring membership passed 205: ok 9421 # correct SSSR count 205: ok 9422 # ring membership passed 205: ok 9423 # correct SSSR count 205: ok 9424 # ring membership passed 205: ok 9425 # correct SSSR count 205: ok 9426 # ring membership passed 205: ok 9427 # correct SSSR count 205: ok 9428 # ring membership passed 205: ok 9429 # correct SSSR count 205: ok 9430 # ring membership passed 205: ok 9431 # correct SSSR count 205: ok 9432 # ring membership passed 205: ok 9433 # correct SSSR count 205: ok 9434 # ring membership passed 205: ok 9435 # correct ring bond data 205: ok 9436 # correct ring bond data 205: ok 9437 # correct ring bond data 205: ok 9438 # correct ring bond data 205: ok 9439 # correct ring bond data 205: ok 9440 # correct ring bond data 205: ok 9441 # correct ring bond data 205: ok 9442 # correct ring bond data 205: ok 9443 # correct ring bond data 205: ok 9444 # correct ring bond data 205: ok 9445 # correct ring bond data 205: ok 9446 # correct ring bond data 205: ok 9447 # correct ring bond data 205: ok 9448 # correct ring bond data 205: ok 9449 # correct ring bond data 205: ok 9450 # correct ring bond data 205: ok 9451 # correct ring bond data 205: ok 9452 # correct ring bond data 205: ok 9453 # correct ring bond data 205: ok 9454 # correct ring bond data 205: ok 9455 # correct ring bond data 205: ok 9456 # correct ring bond data 205: ok 9457 # correct ring bond data 205: ok 9458 # correct ring bond data 205: ok 9459 # correct ring bond data 205: ok 9460 # correct ring bond data 205: ok 9461 # correct ring bond data 205: ok 9462 # SSSR size matches reference 205: ok 9463 # correct SSSR count 205: ok 9464 # ring membership passed 205: ok 9465 # correct SSSR count 205: ok 9466 # ring membership passed 205: ok 9467 # correct SSSR count 205: ok 9468 # ring membership passed 205: ok 9469 # correct SSSR count 205: ok 9470 # ring membership passed 205: ok 9471 # correct SSSR count 205: ok 9472 # ring membership passed 205: ok 9473 # correct SSSR count 205: ok 9474 # ring membership passed 205: ok 9475 # correct SSSR count 205: ok 9476 # ring membership passed 205: ok 9477 # correct SSSR count 205: ok 9478 # ring membership passed 205: ok 9479 # correct SSSR count 205: ok 9480 # ring membership passed 205: ok 9481 # correct SSSR count 205: ok 9482 # ring membership passed 205: ok 9483 # correct SSSR count 205: ok 9484 # ring membership passed 205: ok 9485 # correct SSSR count 205: ok 9486 # ring membership passed 205: ok 9487 # correct SSSR count 205: ok 9488 # ring membership passed 205: ok 9489 # correct SSSR count 205: ok 9490 # ring membership passed 205: ok 9491 # correct SSSR count 205: ok 9492 # ring membership passed 205: ok 9493 # correct SSSR count 205: ok 9494 # ring membership passed 205: ok 9495 # correct SSSR count 205: ok 9496 # ring membership passed 205: ok 9497 # correct SSSR count 205: ok 9498 # ring membership passed 205: ok 9499 # correct SSSR count 205: ok 9500 # ring membership passed 205: ok 9501 # correct SSSR count 205: ok 9502 # ring membership passed 205: ok 9503 # correct SSSR count 205: ok 9504 # ring membership passed 205: ok 9505 # correct SSSR count 205: ok 9506 # ring membership passed 205: ok 9507 # correct SSSR count 205: ok 9508 # ring membership passed 205: ok 9509 # correct SSSR count 205: ok 9510 # ring membership passed 205: ok 9511 # correct SSSR count 205: ok 9512 # ring membership passed 205: ok 9513 # correct ring bond data 205: ok 9514 # correct ring bond data 205: ok 9515 # correct ring bond data 205: ok 9516 # correct ring bond data 205: ok 9517 # correct ring bond data 205: ok 9518 # correct ring bond data 205: ok 9519 # correct ring bond data 205: ok 9520 # correct ring bond data 205: ok 9521 # correct ring bond data 205: ok 9522 # correct ring bond data 205: ok 9523 # correct ring bond data 205: ok 9524 # correct ring bond data 205: ok 9525 # correct ring bond data 205: ok 9526 # correct ring bond data 205: ok 9527 # correct ring bond data 205: ok 9528 # correct ring bond data 205: ok 9529 # correct ring bond data 205: ok 9530 # correct ring bond data 205: ok 9531 # correct ring bond data 205: ok 9532 # correct ring bond data 205: ok 9533 # correct ring bond data 205: ok 9534 # correct ring bond data 205: ok 9535 # correct ring bond data 205: ok 9536 # correct ring bond data 205: ok 9537 # SSSR size matches reference 205: ok 9538 # correct SSSR count 205: ok 9539 # ring membership passed 205: ok 9540 # correct SSSR count 205: ok 9541 # ring membership passed 205: ok 9542 # correct SSSR count 205: ok 9543 # ring membership passed 205: ok 9544 # correct SSSR count 205: ok 9545 # ring membership passed 205: ok 9546 # correct SSSR count 205: ok 9547 # ring membership passed 205: ok 9548 # correct SSSR count 205: ok 9549 # ring membership passed 205: ok 9550 # correct SSSR count 205: ok 9551 # ring membership passed 205: ok 9552 # correct SSSR count 205: ok 9553 # ring membership passed 205: ok 9554 # correct SSSR count 205: ok 9555 # ring membership passed 205: ok 9556 # correct SSSR count 205: ok 9557 # ring membership passed 205: ok 9558 # correct SSSR count 205: ok 9559 # ring membership passed 205: ok 9560 # correct SSSR count 205: ok 9561 # ring membership passed 205: ok 9562 # correct SSSR count 205: ok 9563 # ring membership passed 205: ok 9564 # correct SSSR count 205: ok 9565 # ring membership passed 205: ok 9566 # correct SSSR count 205: ok 9567 # ring membership passed 205: ok 9568 # correct SSSR count 205: ok 9569 # ring membership passed 205: ok 9570 # correct SSSR count 205: ok 9571 # ring membership passed 205: ok 9572 # correct SSSR count 205: ok 9573 # ring membership passed 205: ok 9574 # correct SSSR count 205: ok 9575 # ring membership passed 205: ok 9576 # correct SSSR count 205: ok 9577 # ring membership passed 205: ok 9578 # correct SSSR count 205: ok 9579 # ring membership passed 205: ok 9580 # correct SSSR count 205: ok 9581 # ring membership passed 205: ok 9582 # correct SSSR count 205: ok 9583 # ring membership passed 205: ok 9584 # correct ring bond data 205: ok 9585 # correct ring bond data 205: ok 9586 # correct ring bond data 205: ok 9587 # correct ring bond data 205: ok 9588 # correct ring bond data 205: ok 9589 # correct ring bond data 205: ok 9590 # correct ring bond data 205: ok 9591 # correct ring bond data 205: ok 9592 # correct ring bond data 205: ok 9593 # correct ring bond data 205: ok 9594 # correct ring bond data 205: ok 9595 # correct ring bond data 205: ok 9596 # correct ring bond data 205: ok 9597 # correct ring bond data 205: ok 9598 # correct ring bond data 205: ok 9599 # correct ring bond data 205: ok 9600 # correct ring bond data 205: ok 9601 # correct ring bond data 205: ok 9602 # correct ring bond data 205: ok 9603 # correct ring bond data 205: ok 9604 # correct ring bond data 205: ok 9605 # correct ring bond data 205: ok 9606 # correct ring bond data 205: ok 9607 # correct ring bond data 205: ok 9608 # SSSR size matches reference 205: ok 9609 # correct SSSR count 205: ok 9610 # ring membership passed 205: ok 9611 # correct SSSR count 205: ok 9612 # ring membership passed 205: ok 9613 # correct SSSR count 205: ok 9614 # ring membership passed 205: ok 9615 # correct SSSR count 205: ok 9616 # ring membership passed 205: ok 9617 # correct SSSR count 205: ok 9618 # ring membership passed 205: ok 9619 # correct SSSR count 205: ok 9620 # ring membership passed 205: ok 9621 # correct SSSR count 205: ok 9622 # ring membership passed 205: ok 9623 # correct SSSR count 205: ok 9624 # ring membership passed 205: ok 9625 # correct SSSR count 205: ok 9626 # ring membership passed 205: ok 9627 # correct SSSR count 205: ok 9628 # ring membership passed 205: ok 9629 # correct SSSR count 205: ok 9630 # ring membership passed 205: ok 9631 # correct SSSR count 205: ok 9632 # ring membership passed 205: ok 9633 # correct SSSR count 205: ok 9634 # ring membership passed 205: ok 9635 # correct SSSR count 205: ok 9636 # ring membership passed 205: ok 9637 # correct SSSR count 205: ok 9638 # ring membership passed 205: ok 9639 # correct SSSR count 205: ok 9640 # ring membership passed 205: ok 9641 # correct SSSR count 205: ok 9642 # ring membership passed 205: ok 9643 # correct SSSR count 205: ok 9644 # ring membership passed 205: ok 9645 # correct SSSR count 205: ok 9646 # ring membership passed 205: ok 9647 # correct SSSR count 205: ok 9648 # ring membership passed 205: ok 9649 # correct SSSR count 205: ok 9650 # ring membership passed 205: ok 9651 # correct SSSR count 205: ok 9652 # ring membership passed 205: ok 9653 # correct ring bond data 205: ok 9654 # correct ring bond data 205: ok 9655 # correct ring bond data 205: ok 9656 # correct ring bond data 205: ok 9657 # correct ring bond data 205: ok 9658 # correct ring bond data 205: ok 9659 # correct ring bond data 205: ok 9660 # correct ring bond data 205: ok 9661 # correct ring bond data 205: ok 9662 # correct ring bond data 205: ok 9663 # correct ring bond data 205: ok 9664 # correct ring bond data 205: ok 9665 # correct ring bond data 205: ok 9666 # correct ring bond data 205: ok 9667 # correct ring bond data 205: ok 9668 # correct ring bond data 205: ok 9669 # correct ring bond data 205: ok 9670 # correct ring bond data 205: ok 9671 # correct ring bond data 205: ok 9672 # correct ring bond data 205: ok 9673 # correct ring bond data 205: ok 9674 # correct ring bond data 205: ok 9675 # correct ring bond data 205: ok 9676 # correct ring bond data 205: ok 9677 # correct ring bond data 205: ok 9678 # correct ring bond data 205: ok 9679 # correct ring bond data 205: ok 9680 # correct ring bond data 205: ok 9681 # correct ring bond data 205: ok 9682 # SSSR size matches reference 205: ok 9683 # correct SSSR count 205: ok 9684 # ring membership passed 205: ok 9685 # correct SSSR count 205: ok 9686 # ring membership passed 205: ok 9687 # correct SSSR count 205: ok 9688 # ring membership passed 205: ok 9689 # correct SSSR count 205: ok 9690 # ring membership passed 205: ok 9691 # correct SSSR count 205: ok 9692 # ring membership passed 205: ok 9693 # correct SSSR count 205: ok 9694 # ring membership passed 205: ok 9695 # correct SSSR count 205: ok 9696 # ring membership passed 205: ok 9697 # correct SSSR count 205: ok 9698 # ring membership passed 205: ok 9699 # correct SSSR count 205: ok 9700 # ring membership passed 205: ok 9701 # correct SSSR count 205: ok 9702 # ring membership passed 205: ok 9703 # correct SSSR count 205: ok 9704 # ring membership passed 205: ok 9705 # correct SSSR count 205: ok 9706 # ring membership passed 205: ok 9707 # correct SSSR count 205: ok 9708 # ring membership passed 205: ok 9709 # correct SSSR count 205: ok 9710 # ring membership passed 205: ok 9711 # correct SSSR count 205: ok 9712 # ring membership passed 205: ok 9713 # correct SSSR count 205: ok 9714 # ring membership passed 205: ok 9715 # correct SSSR count 205: ok 9716 # ring membership passed 205: ok 9717 # correct SSSR count 205: ok 9718 # ring membership passed 205: ok 9719 # correct SSSR count 205: ok 9720 # ring membership passed 205: ok 9721 # correct SSSR count 205: ok 9722 # ring membership passed 205: ok 9723 # correct SSSR count 205: ok 9724 # ring membership passed 205: ok 9725 # correct SSSR count 205: ok 9726 # ring membership passed 205: ok 9727 # correct SSSR count 205: ok 9728 # ring membership passed 205: ok 9729 # correct SSSR count 205: ok 9730 # ring membership passed 205: ok 9731 # correct SSSR count 205: ok 9732 # ring membership passed 205: ok 9733 # correct SSSR count 205: ok 9734 # ring membership passed 205: ok 9735 # correct SSSR count 205: ok 9736 # ring membership passed 205: ok 9737 # correct ring bond data 205: ok 9738 # correct ring bond data 205: ok 9739 # correct ring bond data 205: ok 9740 # correct ring bond data 205: ok 9741 # correct ring bond data 205: ok 9742 # correct ring bond data 205: ok 9743 # correct ring bond data 205: ok 9744 # correct ring bond data 205: ok 9745 # correct ring bond data 205: ok 9746 # correct ring bond data 205: ok 9747 # correct ring bond data 205: ok 9748 # correct ring bond data 205: ok 9749 # correct ring bond data 205: ok 9750 # correct ring bond data 205: ok 9751 # correct ring bond data 205: ok 9752 # correct ring bond data 205: ok 9753 # correct ring bond data 205: ok 9754 # correct ring bond data 205: ok 9755 # correct ring bond data 205: ok 9756 # correct ring bond data 205: ok 9757 # correct ring bond data 205: ok 9758 # correct ring bond data 205: ok 9759 # correct ring bond data 205: ok 9760 # correct ring bond data 205: ok 9761 # correct ring bond data 205: ok 9762 # correct ring bond data 205: ok 9763 # correct ring bond data 205: ok 9764 # correct ring bond data 205: ok 9765 # correct ring bond data 205: ok 9766 # SSSR size matches reference 205: ok 9767 # correct SSSR count 205: ok 9768 # ring membership passed 205: ok 9769 # correct SSSR count 205: ok 9770 # ring membership passed 205: ok 9771 # correct SSSR count 205: ok 9772 # ring membership passed 205: ok 9773 # correct SSSR count 205: ok 9774 # ring membership passed 205: ok 9775 # correct SSSR count 205: ok 9776 # ring membership passed 205: ok 9777 # correct SSSR count 205: ok 9778 # ring membership passed 205: ok 9779 # correct SSSR count 205: ok 9780 # ring membership passed 205: ok 9781 # correct SSSR count 205: ok 9782 # ring membership passed 205: ok 9783 # correct SSSR count 205: ok 9784 # ring membership passed 205: ok 9785 # correct SSSR count 205: ok 9786 # ring membership passed 205: ok 9787 # correct SSSR count 205: ok 9788 # ring membership passed 205: ok 9789 # correct SSSR count 205: ok 9790 # ring membership passed 205: ok 9791 # correct SSSR count 205: ok 9792 # ring membership passed 205: ok 9793 # correct SSSR count 205: ok 9794 # ring membership passed 205: ok 9795 # correct SSSR count 205: ok 9796 # ring membership passed 205: ok 9797 # correct SSSR count 205: ok 9798 # ring membership passed 205: ok 9799 # correct SSSR count 205: ok 9800 # ring membership passed 205: ok 9801 # correct SSSR count 205: ok 9802 # ring membership passed 205: ok 9803 # correct SSSR count 205: ok 9804 # ring membership passed 205: ok 9805 # correct SSSR count 205: ok 9806 # ring membership passed 205: ok 9807 # correct SSSR count 205: ok 9808 # ring membership passed 205: ok 9809 # correct SSSR count 205: ok 9810 # ring membership passed 205: ok 9811 # correct SSSR count 205: ok 9812 # ring membership passed 205: ok 9813 # correct SSSR count 205: ok 9814 # ring membership passed 205: ok 9815 # correct SSSR count 205: ok 9816 # ring membership passed 205: ok 9817 # correct SSSR count 205: ok 9818 # ring membership passed 205: ok 9819 # correct SSSR count 205: ok 9820 # ring membership passed 205: ok 9821 # correct ring bond data 205: ok 9822 # correct ring bond data 205: ok 9823 # correct ring bond data 205: ok 9824 # correct ring bond data 205: ok 9825 # correct ring bond data 205: ok 9826 # correct ring bond data 205: ok 9827 # correct ring bond data 205: ok 9828 # correct ring bond data 205: ok 9829 # correct ring bond data 205: ok 9830 # correct ring bond data 205: ok 9831 # correct ring bond data 205: ok 9832 # correct ring bond data 205: ok 9833 # correct ring bond data 205: ok 9834 # correct ring bond data 205: ok 9835 # correct ring bond data 205: ok 9836 # correct ring bond data 205: ok 9837 # correct ring bond data 205: ok 9838 # SSSR size matches reference 205: ok 9839 # correct SSSR count 205: ok 9840 # ring membership passed 205: ok 9841 # correct SSSR count 205: ok 9842 # ring membership passed 205: ok 9843 # correct SSSR count 205: ok 9844 # ring membership passed 205: ok 9845 # correct SSSR count 205: ok 9846 # ring membership passed 205: ok 9847 # correct SSSR count 205: ok 9848 # ring membership passed 205: ok 9849 # correct SSSR count 205: ok 9850 # ring membership passed 205: ok 9851 # correct SSSR count 205: ok 9852 # ring membership passed 205: ok 9853 # correct SSSR count 205: ok 9854 # ring membership passed 205: ok 9855 # correct SSSR count 205: ok 9856 # ring membership passed 205: ok 9857 # correct SSSR count 205: ok 9858 # ring membership passed 205: ok 9859 # correct SSSR count 205: ok 9860 # ring membership passed 205: ok 9861 # correct SSSR count 205: ok 9862 # ring membership passed 205: ok 9863 # correct SSSR count 205: ok 9864 # ring membership passed 205: ok 9865 # correct SSSR count 205: ok 9866 # ring membership passed 205: ok 9867 # correct SSSR count 205: ok 9868 # ring membership passed 205: ok 9869 # correct SSSR count 205: ok 9870 # ring membership passed 205: ok 9871 # correct ring bond data 205: ok 9872 # correct ring bond data 205: ok 9873 # correct ring bond data 205: ok 9874 # correct ring bond data 205: ok 9875 # correct ring bond data 205: ok 9876 # correct ring bond data 205: ok 9877 # correct ring bond data 205: ok 9878 # correct ring bond data 205: ok 9879 # correct ring bond data 205: ok 9880 # correct ring bond data 205: ok 9881 # correct ring bond data 205: ok 9882 # correct ring bond data 205: ok 9883 # correct ring bond data 205: ok 9884 # correct ring bond data 205: ok 9885 # correct ring bond data 205: ok 9886 # correct ring bond data 205: ok 9887 # correct ring bond data 205: ok 9888 # correct ring bond data 205: ok 9889 # SSSR size matches reference 205: ok 9890 # correct SSSR count 205: ok 9891 # ring membership passed 205: ok 9892 # correct SSSR count 205: ok 9893 # ring membership passed 205: ok 9894 # correct SSSR count 205: ok 9895 # ring membership passed 205: ok 9896 # correct SSSR count 205: ok 9897 # ring membership passed 205: ok 9898 # correct SSSR count 205: ok 9899 # ring membership passed 205: ok 9900 # correct SSSR count 205: ok 9901 # ring membership passed 205: ok 9902 # correct SSSR count 205: ok 9903 # ring membership passed 205: ok 9904 # correct SSSR count 205: ok 9905 # ring membership passed 205: ok 9906 # correct SSSR count 205: ok 9907 # ring membership passed 205: ok 9908 # correct SSSR count 205: ok 9909 # ring membership passed 205: ok 9910 # correct SSSR count 205: ok 9911 # ring membership passed 205: ok 9912 # correct SSSR count 205: ok 9913 # ring membership passed 205: ok 9914 # correct SSSR count 205: ok 9915 # ring membership passed 205: ok 9916 # correct SSSR count 205: ok 9917 # ring membership passed 205: ok 9918 # correct SSSR count 205: ok 9919 # ring membership passed 205: ok 9920 # correct SSSR count 205: ok 9921 # ring membership passed 205: ok 9922 # correct SSSR count 205: ok 9923 # ring membership passed 205: ok 9924 # correct SSSR count 205: ok 9925 # ring membership passed 205: ok 9926 # correct ring bond data 205: ok 9927 # correct ring bond data 205: ok 9928 # correct ring bond data 205: ok 9929 # correct ring bond data 205: ok 9930 # correct ring bond data 205: ok 9931 # correct ring bond data 205: ok 9932 # correct ring bond data 205: ok 9933 # correct ring bond data 205: ok 9934 # correct ring bond data 205: ok 9935 # correct ring bond data 205: ok 9936 # correct ring bond data 205: ok 9937 # correct ring bond data 205: ok 9938 # correct ring bond data 205: ok 9939 # correct ring bond data 205: ok 9940 # correct ring bond data 205: ok 9941 # correct ring bond data 205: ok 9942 # correct ring bond data 205: ok 9943 # correct ring bond data 205: ok 9944 # SSSR size matches reference 205: ok 9945 # correct SSSR count 205: ok 9946 # ring membership passed 205: ok 9947 # correct SSSR count 205: ok 9948 # ring membership passed 205: ok 9949 # correct SSSR count 205: ok 9950 # ring membership passed 205: ok 9951 # correct SSSR count 205: ok 9952 # ring membership passed 205: ok 9953 # correct SSSR count 205: ok 9954 # ring membership passed 205: ok 9955 # correct SSSR count 205: ok 9956 # ring membership passed 205: ok 9957 # correct SSSR count 205: ok 9958 # ring membership passed 205: ok 9959 # correct SSSR count 205: ok 9960 # ring membership passed 205: ok 9961 # correct SSSR count 205: ok 9962 # ring membership passed 205: ok 9963 # correct SSSR count 205: ok 9964 # ring membership passed 205: ok 9965 # correct SSSR count 205: ok 9966 # ring membership passed 205: ok 9967 # correct SSSR count 205: ok 9968 # ring membership passed 205: ok 9969 # correct SSSR count 205: ok 9970 # ring membership passed 205: ok 9971 # correct SSSR count 205: ok 9972 # ring membership passed 205: ok 9973 # correct SSSR count 205: ok 9974 # ring membership passed 205: ok 9975 # correct SSSR count 205: ok 9976 # ring membership passed 205: ok 9977 # correct SSSR count 205: ok 9978 # ring membership passed 205: ok 9979 # correct SSSR count 205: ok 9980 # ring membership passed 205: ok 9981 # correct ring bond data 205: ok 9982 # correct ring bond data 205: ok 9983 # correct ring bond data 205: ok 9984 # correct ring bond data 205: ok 9985 # correct ring bond data 205: ok 9986 # correct ring bond data 205: ok 9987 # correct ring bond data 205: ok 9988 # correct ring bond data 205: ok 9989 # correct ring bond data 205: ok 9990 # correct ring bond data 205: ok 9991 # correct ring bond data 205: ok 9992 # correct ring bond data 205: ok 9993 # correct ring bond data 205: ok 9994 # correct ring bond data 205: ok 9995 # correct ring bond data 205: ok 9996 # correct ring bond data 205: ok 9997 # correct ring bond data 205: ok 9998 # correct ring bond data 205: ok 9999 # SSSR size matches reference 205: ok 10000 # correct SSSR count 205: ok 10001 # ring membership passed 205: ok 10002 # correct SSSR count 205: ok 10003 # ring membership passed 205: ok 10004 # correct SSSR count 205: ok 10005 # ring membership passed 205: ok 10006 # correct SSSR count 205: ok 10007 # ring membership passed 205: ok 10008 # correct SSSR count 205: ok 10009 # ring membership passed 205: ok 10010 # correct SSSR count 205: ok 10011 # ring membership passed 205: ok 10012 # correct SSSR count 205: ok 10013 # ring membership passed 205: ok 10014 # correct SSSR count 205: ok 10015 # ring membership passed 205: ok 10016 # correct SSSR count 205: ok 10017 # ring membership passed 205: ok 10018 # correct SSSR count 205: ok 10019 # ring membership passed 205: ok 10020 # correct SSSR count 205: ok 10021 # ring membership passed 205: ok 10022 # correct SSSR count 205: ok 10023 # ring membership passed 205: ok 10024 # correct SSSR count 205: ok 10025 # ring membership passed 205: ok 10026 # correct SSSR count 205: ok 10027 # ring membership passed 205: ok 10028 # correct SSSR count 205: ok 10029 # ring membership passed 205: ok 10030 # correct SSSR count 205: ok 10031 # ring membership passed 205: ok 10032 # correct SSSR count 205: ok 10033 # ring membership passed 205: ok 10034 # correct SSSR count 205: ok 10035 # ring membership passed 205: ok 10036 # correct ring bond data 205: ok 10037 # correct ring bond data 205: ok 10038 # correct ring bond data 205: ok 10039 # correct ring bond data 205: ok 10040 # correct ring bond data 205: ok 10041 # correct ring bond data 205: ok 10042 # correct ring bond data 205: ok 10043 # correct ring bond data 205: ok 10044 # correct ring bond data 205: ok 10045 # correct ring bond data 205: ok 10046 # correct ring bond data 205: ok 10047 # correct ring bond data 205: ok 10048 # correct ring bond data 205: ok 10049 # correct ring bond data 205: ok 10050 # correct ring bond data 205: ok 10051 # correct ring bond data 205: ok 10052 # correct ring bond data 205: ok 10053 # correct ring bond data 205: ok 10054 # correct ring bond data 205: ok 10055 # correct ring bond data 205: ok 10056 # correct ring bond data 205: ok 10057 # correct ring bond data 205: ok 10058 # correct ring bond data 205: ok 10059 # correct ring bond data 205: ok 10060 # correct ring bond data 205: ok 10061 # correct ring bond data 205: ok 10062 # correct ring bond data 205: ok 10063 # correct ring bond data 205: ok 10064 # correct ring bond data 205: ok 10065 # correct ring bond data 205: ok 10066 # correct ring bond data 205: ok 10067 # SSSR size matches reference 205: ok 10068 # correct SSSR count 205: ok 10069 # ring membership passed 205: ok 10070 # correct SSSR count 205: ok 10071 # ring membership passed 205: ok 10072 # correct SSSR count 205: ok 10073 # ring membership passed 205: ok 10074 # correct SSSR count 205: ok 10075 # ring membership passed 205: ok 10076 # correct SSSR count 205: ok 10077 # ring membership passed 205: ok 10078 # correct SSSR count 205: ok 10079 # ring membership passed 205: ok 10080 # correct SSSR count 205: ok 10081 # ring membership passed 205: ok 10082 # correct SSSR count 205: ok 10083 # ring membership passed 205: ok 10084 # correct SSSR count 205: ok 10085 # ring membership passed 205: ok 10086 # correct SSSR count 205: ok 10087 # ring membership passed 205: ok 10088 # correct SSSR count 205: ok 10089 # ring membership passed 205: ok 10090 # correct SSSR count 205: ok 10091 # ring membership passed 205: ok 10092 # correct SSSR count 205: ok 10093 # ring membership passed 205: ok 10094 # correct SSSR count 205: ok 10095 # ring membership passed 205: ok 10096 # correct SSSR count 205: ok 10097 # ring membership passed 205: ok 10098 # correct SSSR count 205: ok 10099 # ring membership passed 205: ok 10100 # correct SSSR count 205: ok 10101 # ring membership passed 205: ok 10102 # correct SSSR count 205: ok 10103 # ring membership passed 205: ok 10104 # correct SSSR count 205: ok 10105 # ring membership passed 205: ok 10106 # correct SSSR count 205: ok 10107 # ring membership passed 205: ok 10108 # correct SSSR count 205: ok 10109 # ring membership passed 205: ok 10110 # correct SSSR count 205: ok 10111 # ring membership passed 205: ok 10112 # correct SSSR count 205: ok 10113 # ring membership passed 205: ok 10114 # correct SSSR count 205: ok 10115 # ring membership passed 205: ok 10116 # correct SSSR count 205: ok 10117 # ring membership passed 205: ok 10118 # correct SSSR count 205: ok 10119 # ring membership passed 205: ok 10120 # correct SSSR count 205: ok 10121 # ring membership passed 205: ok 10122 # correct SSSR count 205: ok 10123 # ring membership passed 205: ok 10124 # correct ring bond data 205: ok 10125 # correct ring bond data 205: ok 10126 # correct ring bond data 205: ok 10127 # correct ring bond data 205: ok 10128 # correct ring bond data 205: ok 10129 # correct ring bond data 205: ok 10130 # correct ring bond data 205: ok 10131 # correct ring bond data 205: ok 10132 # correct ring bond data 205: ok 10133 # correct ring bond data 205: ok 10134 # SSSR size matches reference 205: ok 10135 # correct SSSR count 205: ok 10136 # ring membership passed 205: ok 10137 # correct SSSR count 205: ok 10138 # ring membership passed 205: ok 10139 # correct SSSR count 205: ok 10140 # ring membership passed 205: ok 10141 # correct SSSR count 205: ok 10142 # ring membership passed 205: ok 10143 # correct SSSR count 205: ok 10144 # ring membership passed 205: ok 10145 # correct SSSR count 205: ok 10146 # ring membership passed 205: ok 10147 # correct SSSR count 205: ok 10148 # ring membership passed 205: ok 10149 # correct SSSR count 205: ok 10150 # ring membership passed 205: ok 10151 # correct SSSR count 205: ok 10152 # ring membership passed 205: ok 10153 # correct SSSR count 205: ok 10154 # ring membership passed 205: ok 10155 # correct ring bond data 205: ok 10156 # correct ring bond data 205: ok 10157 # correct ring bond data 205: ok 10158 # correct ring bond data 205: ok 10159 # correct ring bond data 205: ok 10160 # correct ring bond data 205: ok 10161 # correct ring bond data 205: ok 10162 # correct ring bond data 205: ok 10163 # correct ring bond data 205: ok 10164 # correct ring bond data 205: ok 10165 # correct ring bond data 205: ok 10166 # correct ring bond data 205: ok 10167 # correct ring bond data 205: ok 10168 # correct ring bond data 205: ok 10169 # correct ring bond data 205: ok 10170 # correct ring bond data 205: ok 10171 # correct ring bond data 205: ok 10172 # correct ring bond data 205: ok 10173 # correct ring bond data 205: ok 10174 # correct ring bond data 205: ok 10175 # SSSR size matches reference 205: ok 10176 # correct SSSR count 205: ok 10177 # ring membership passed 205: ok 10178 # correct SSSR count 205: ok 10179 # ring membership passed 205: ok 10180 # correct SSSR count 205: ok 10181 # ring membership passed 205: ok 10182 # correct SSSR count 205: ok 10183 # ring membership passed 205: ok 10184 # correct SSSR count 205: ok 10185 # ring membership passed 205: ok 10186 # correct SSSR count 205: ok 10187 # ring membership passed 205: ok 10188 # correct SSSR count 205: ok 10189 # ring membership passed 205: ok 10190 # correct SSSR count 205: ok 10191 # ring membership passed 205: ok 10192 # correct SSSR count 205: ok 10193 # ring membership passed 205: ok 10194 # correct SSSR count 205: ok 10195 # ring membership passed 205: ok 10196 # correct SSSR count 205: ok 10197 # ring membership passed 205: ok 10198 # correct SSSR count 205: ok 10199 # ring membership passed 205: ok 10200 # correct SSSR count 205: ok 10201 # ring membership passed 205: ok 10202 # correct SSSR count 205: ok 10203 # ring membership passed 205: ok 10204 # correct SSSR count 205: ok 10205 # ring membership passed 205: ok 10206 # correct SSSR count 205: ok 10207 # ring membership passed 205: ok 10208 # correct SSSR count 205: ok 10209 # ring membership passed 205: ok 10210 # correct SSSR count 205: ok 10211 # ring membership passed 205: ok 10212 # correct SSSR count 205: ok 10213 # ring membership passed 205: ok 10214 # correct SSSR count 205: ok 10215 # ring membership passed 205: ok 10216 # correct ring bond data 205: ok 10217 # correct ring bond data 205: ok 10218 # correct ring bond data 205: ok 10219 # correct ring bond data 205: ok 10220 # correct ring bond data 205: ok 10221 # correct ring bond data 205: ok 10222 # correct ring bond data 205: ok 10223 # correct ring bond data 205: ok 10224 # correct ring bond data 205: ok 10225 # correct ring bond data 205: ok 10226 # correct ring bond data 205: ok 10227 # correct ring bond data 205: ok 10228 # correct ring bond data 205: ok 10229 # correct ring bond data 205: ok 10230 # correct ring bond data 205: ok 10231 # correct ring bond data 205: ok 10232 # correct ring bond data 205: ok 10233 # correct ring bond data 205: ok 10234 # correct ring bond data 205: ok 10235 # correct ring bond data 205: ok 10236 # correct ring bond data 205: ok 10237 # correct ring bond data 205: ok 10238 # correct ring bond data 205: ok 10239 # correct ring bond data 205: ok 10240 # correct ring bond data 205: ok 10241 # correct ring bond data 205: ok 10242 # correct ring bond data 205: ok 10243 # correct ring bond data 205: ok 10244 # correct ring bond data 205: ok 10245 # SSSR size matches reference 205: ok 10246 # correct SSSR count 205: ok 10247 # ring membership passed 205: ok 10248 # correct SSSR count 205: ok 10249 # ring membership passed 205: ok 10250 # correct SSSR count 205: ok 10251 # ring membership passed 205: ok 10252 # correct SSSR count 205: ok 10253 # ring membership passed 205: ok 10254 # correct SSSR count 205: ok 10255 # ring membership passed 205: ok 10256 # correct SSSR count 205: ok 10257 # ring membership passed 205: ok 10258 # correct SSSR count 205: ok 10259 # ring membership passed 205: ok 10260 # correct SSSR count 205: ok 10261 # ring membership passed 205: ok 10262 # correct SSSR count 205: ok 10263 # ring membership passed 205: ok 10264 # correct SSSR count 205: ok 10265 # ring membership passed 205: ok 10266 # correct SSSR count 205: ok 10267 # ring membership passed 205: ok 10268 # correct SSSR count 205: ok 10269 # ring membership passed 205: ok 10270 # correct SSSR count 205: ok 10271 # ring membership passed 205: ok 10272 # correct SSSR count 205: ok 10273 # ring membership passed 205: ok 10274 # correct SSSR count 205: ok 10275 # ring membership passed 205: ok 10276 # correct SSSR count 205: ok 10277 # ring membership passed 205: ok 10278 # correct SSSR count 205: ok 10279 # ring membership passed 205: ok 10280 # correct SSSR count 205: ok 10281 # ring membership passed 205: ok 10282 # correct SSSR count 205: ok 10283 # ring membership passed 205: ok 10284 # correct SSSR count 205: ok 10285 # ring membership passed 205: ok 10286 # correct SSSR count 205: ok 10287 # ring membership passed 205: ok 10288 # correct SSSR count 205: ok 10289 # ring membership passed 205: ok 10290 # correct SSSR count 205: ok 10291 # ring membership passed 205: ok 10292 # correct SSSR count 205: ok 10293 # ring membership passed 205: ok 10294 # correct SSSR count 205: ok 10295 # ring membership passed 205: ok 10296 # correct SSSR count 205: ok 10297 # ring membership passed 205: ok 10298 # correct ring bond data 205: ok 10299 # correct ring bond data 205: ok 10300 # correct ring bond data 205: ok 10301 # correct ring bond data 205: ok 10302 # correct ring bond data 205: ok 10303 # correct ring bond data 205: ok 10304 # correct ring bond data 205: ok 10305 # correct ring bond data 205: ok 10306 # correct ring bond data 205: ok 10307 # correct ring bond data 205: ok 10308 # correct ring bond data 205: ok 10309 # correct ring bond data 205: ok 10310 # correct ring bond data 205: ok 10311 # correct ring bond data 205: ok 10312 # correct ring bond data 205: ok 10313 # correct ring bond data 205: ok 10314 # SSSR size matches reference 205: ok 10315 # correct SSSR count 205: ok 10316 # ring membership passed 205: ok 10317 # correct SSSR count 205: ok 10318 # ring membership passed 205: ok 10319 # correct SSSR count 205: ok 10320 # ring membership passed 205: ok 10321 # correct SSSR count 205: ok 10322 # ring membership passed 205: ok 10323 # correct SSSR count 205: ok 10324 # ring membership passed 205: ok 10325 # correct SSSR count 205: ok 10326 # ring membership passed 205: ok 10327 # correct SSSR count 205: ok 10328 # ring membership passed 205: ok 10329 # correct SSSR count 205: ok 10330 # ring membership passed 205: ok 10331 # correct SSSR count 205: ok 10332 # ring membership passed 205: ok 10333 # correct SSSR count 205: ok 10334 # ring membership passed 205: ok 10335 # correct SSSR count 205: ok 10336 # ring membership passed 205: ok 10337 # correct SSSR count 205: ok 10338 # ring membership passed 205: ok 10339 # correct SSSR count 205: ok 10340 # ring membership passed 205: ok 10341 # correct SSSR count 205: ok 10342 # ring membership passed 205: ok 10343 # correct SSSR count 205: ok 10344 # ring membership passed 205: ok 10345 # correct ring bond data 205: ok 10346 # correct ring bond data 205: ok 10347 # correct ring bond data 205: ok 10348 # correct ring bond data 205: ok 10349 # correct ring bond data 205: ok 10350 # correct ring bond data 205: ok 10351 # correct ring bond data 205: ok 10352 # correct ring bond data 205: ok 10353 # correct ring bond data 205: ok 10354 # correct ring bond data 205: ok 10355 # correct ring bond data 205: ok 10356 # correct ring bond data 205: ok 10357 # correct ring bond data 205: ok 10358 # correct ring bond data 205: ok 10359 # correct ring bond data 205: ok 10360 # correct ring bond data 205: ok 10361 # correct ring bond data 205: ok 10362 # correct ring bond data 205: ok 10363 # correct ring bond data 205: ok 10364 # correct ring bond data 205: ok 10365 # correct ring bond data 205: ok 10366 # SSSR size matches reference 205: ok 10367 # correct SSSR count 205: ok 10368 # ring membership passed 205: ok 10369 # correct SSSR count 205: ok 10370 # ring membership passed 205: ok 10371 # correct SSSR count 205: ok 10372 # ring membership passed 205: ok 10373 # correct SSSR count 205: ok 10374 # ring membership passed 205: ok 10375 # correct SSSR count 205: ok 10376 # ring membership passed 205: ok 10377 # correct SSSR count 205: ok 10378 # ring membership passed 205: ok 10379 # correct SSSR count 205: ok 10380 # ring membership passed 205: ok 10381 # correct SSSR count 205: ok 10382 # ring membership passed 205: ok 10383 # correct SSSR count 205: ok 10384 # ring membership passed 205: ok 10385 # correct SSSR count 205: ok 10386 # ring membership passed 205: ok 10387 # correct SSSR count 205: ok 10388 # ring membership passed 205: ok 10389 # correct SSSR count 205: ok 10390 # ring membership passed 205: ok 10391 # correct SSSR count 205: ok 10392 # ring membership passed 205: ok 10393 # correct SSSR count 205: ok 10394 # ring membership passed 205: ok 10395 # correct SSSR count 205: ok 10396 # ring membership passed 205: ok 10397 # correct SSSR count 205: ok 10398 # ring membership passed 205: ok 10399 # correct SSSR count 205: ok 10400 # ring membership passed 205: ok 10401 # correct SSSR count 205: ok 10402 # ring membership passed 205: ok 10403 # correct SSSR count 205: ok 10404 # ring membership passed 205: ok 10405 # correct SSSR count 205: ok 10406 # ring membership passed 205: ok 10407 # correct ring bond data 205: ok 10408 # correct ring bond data 205: ok 10409 # correct ring bond data 205: ok 10410 # correct ring bond data 205: ok 10411 # correct ring bond data 205: ok 10412 # correct ring bond data 205: ok 10413 # correct ring bond data 205: ok 10414 # correct ring bond data 205: ok 10415 # correct ring bond data 205: ok 10416 # correct ring bond data 205: ok 10417 # correct ring bond data 205: ok 10418 # correct ring bond data 205: ok 10419 # correct ring bond data 205: ok 10420 # correct ring bond data 205: ok 10421 # correct ring bond data 205: ok 10422 # correct ring bond data 205: ok 10423 # correct ring bond data 205: ok 10424 # correct ring bond data 205: ok 10425 # correct ring bond data 205: ok 10426 # correct ring bond data 205: ok 10427 # correct ring bond data 205: ok 10428 # correct ring bond data 205: ok 10429 # correct ring bond data 205: ok 10430 # correct ring bond data 205: ok 10431 # correct ring bond data 205: ok 10432 # correct ring bond data 205: ok 10433 # correct ring bond data 205: ok 10434 # correct ring bond data 205: ok 10435 # SSSR size matches reference 205: ok 10436 # correct SSSR count 205: ok 10437 # ring membership passed 205: ok 10438 # correct SSSR count 205: ok 10439 # ring membership passed 205: ok 10440 # correct SSSR count 205: ok 10441 # ring membership passed 205: ok 10442 # correct SSSR count 205: ok 10443 # ring membership passed 205: ok 10444 # correct SSSR count 205: ok 10445 # ring membership passed 205: ok 10446 # correct SSSR count 205: ok 10447 # ring membership passed 205: ok 10448 # correct SSSR count 205: ok 10449 # ring membership passed 205: ok 10450 # correct SSSR count 205: ok 10451 # ring membership passed 205: ok 10452 # correct SSSR count 205: ok 10453 # ring membership passed 205: ok 10454 # correct SSSR count 205: ok 10455 # ring membership passed 205: ok 10456 # correct SSSR count 205: ok 10457 # ring membership passed 205: ok 10458 # correct SSSR count 205: ok 10459 # ring membership passed 205: ok 10460 # correct SSSR count 205: ok 10461 # ring membership passed 205: ok 10462 # correct SSSR count 205: ok 10463 # ring membership passed 205: ok 10464 # correct SSSR count 205: ok 10465 # ring membership passed 205: ok 10466 # correct SSSR count 205: ok 10467 # ring membership passed 205: ok 10468 # correct SSSR count 205: ok 10469 # ring membership passed 205: ok 10470 # correct SSSR count 205: ok 10471 # ring membership passed 205: ok 10472 # correct SSSR count 205: ok 10473 # ring membership passed 205: ok 10474 # correct SSSR count 205: ok 10475 # ring membership passed 205: ok 10476 # correct SSSR count 205: ok 10477 # ring membership passed 205: ok 10478 # correct SSSR count 205: ok 10479 # ring membership passed 205: ok 10480 # correct SSSR count 205: ok 10481 # ring membership passed 205: ok 10482 # correct SSSR count 205: ok 10483 # ring membership passed 205: ok 10484 # correct SSSR count 205: ok 10485 # ring membership passed 205: ok 10486 # correct SSSR count 205: ok 10487 # ring membership passed 205: ok 10488 # correct SSSR count 205: ok 10489 # ring membership passed 205: ok 10490 # correct ring bond data 205: ok 10491 # correct ring bond data 205: ok 10492 # correct ring bond data 205: ok 10493 # correct ring bond data 205: ok 10494 # correct ring bond data 205: ok 10495 # correct ring bond data 205: ok 10496 # correct ring bond data 205: ok 10497 # correct ring bond data 205: ok 10498 # correct ring bond data 205: ok 10499 # correct ring bond data 205: ok 10500 # correct ring bond data 205: ok 10501 # correct ring bond data 205: ok 10502 # correct ring bond data 205: ok 10503 # correct ring bond data 205: ok 10504 # correct ring bond data 205: ok 10505 # correct ring bond data 205: ok 10506 # correct ring bond data 205: ok 10507 # correct ring bond data 205: ok 10508 # correct ring bond data 205: ok 10509 # SSSR size matches reference 205: ok 10510 # correct SSSR count 205: ok 10511 # ring membership passed 205: ok 10512 # correct SSSR count 205: ok 10513 # ring membership passed 205: ok 10514 # correct SSSR count 205: ok 10515 # ring membership passed 205: ok 10516 # correct SSSR count 205: ok 10517 # ring membership passed 205: ok 10518 # correct SSSR count 205: ok 10519 # ring membership passed 205: ok 10520 # correct SSSR count 205: ok 10521 # ring membership passed 205: ok 10522 # correct SSSR count 205: ok 10523 # ring membership passed 205: ok 10524 # correct SSSR count 205: ok 10525 # ring membership passed 205: ok 10526 # correct SSSR count 205: ok 10527 # ring membership passed 205: ok 10528 # correct SSSR count 205: ok 10529 # ring membership passed 205: ok 10530 # correct SSSR count 205: ok 10531 # ring membership passed 205: ok 10532 # correct SSSR count 205: ok 10533 # ring membership passed 205: ok 10534 # correct SSSR count 205: ok 10535 # ring membership passed 205: ok 10536 # correct SSSR count 205: ok 10537 # ring membership passed 205: ok 10538 # correct SSSR count 205: ok 10539 # ring membership passed 205: ok 10540 # correct SSSR count 205: ok 10541 # ring membership passed 205: ok 10542 # correct SSSR count 205: ok 10543 # ring membership passed 205: ok 10544 # correct SSSR count 205: ok 10545 # ring membership passed 205: ok 10546 # correct ring bond data 205: ok 10547 # correct ring bond data 205: ok 10548 # correct ring bond data 205: ok 10549 # correct ring bond data 205: ok 10550 # correct ring bond data 205: ok 10551 # correct ring bond data 205: ok 10552 # correct ring bond data 205: ok 10553 # correct ring bond data 205: ok 10554 # correct ring bond data 205: ok 10555 # correct ring bond data 205: ok 10556 # correct ring bond data 205: ok 10557 # correct ring bond data 205: ok 10558 # correct ring bond data 205: ok 10559 # correct ring bond data 205: ok 10560 # correct ring bond data 205: ok 10561 # correct ring bond data 205: ok 10562 # correct ring bond data 205: ok 10563 # correct ring bond data 205: ok 10564 # correct ring bond data 205: ok 10565 # correct ring bond data 205: ok 10566 # correct ring bond data 205: ok 10567 # correct ring bond data 205: ok 10568 # correct ring bond data 205: ok 10569 # correct ring bond data 205: ok 10570 # correct ring bond data 205: ok 10571 # SSSR size matches reference 205: ok 10572 # correct SSSR count 205: ok 10573 # ring membership passed 205: ok 10574 # correct SSSR count 205: ok 10575 # ring membership passed 205: ok 10576 # correct SSSR count 205: ok 10577 # ring membership passed 205: ok 10578 # correct SSSR count 205: ok 10579 # ring membership passed 205: ok 10580 # correct SSSR count 205: ok 10581 # ring membership passed 205: ok 10582 # correct SSSR count 205: ok 10583 # ring membership passed 205: ok 10584 # correct SSSR count 205: ok 10585 # ring membership passed 205: ok 10586 # correct SSSR count 205: ok 10587 # ring membership passed 205: ok 10588 # correct SSSR count 205: ok 10589 # ring membership passed 205: ok 10590 # correct SSSR count 205: ok 10591 # ring membership passed 205: ok 10592 # correct SSSR count 205: ok 10593 # ring membership passed 205: ok 10594 # correct SSSR count 205: ok 10595 # ring membership passed 205: ok 10596 # correct SSSR count 205: ok 10597 # ring membership passed 205: ok 10598 # correct SSSR count 205: ok 10599 # ring membership passed 205: ok 10600 # correct SSSR count 205: ok 10601 # ring membership passed 205: ok 10602 # correct SSSR count 205: ok 10603 # ring membership passed 205: ok 10604 # correct SSSR count 205: ok 10605 # ring membership passed 205: ok 10606 # correct SSSR count 205: ok 10607 # ring membership passed 205: ok 10608 # correct SSSR count 205: ok 10609 # ring membership passed 205: ok 10610 # correct SSSR count 205: ok 10611 # ring membership passed 205: ok 10612 # correct SSSR count 205: ok 10613 # ring membership passed 205: ok 10614 # correct SSSR count 205: ok 10615 # ring membership passed 205: ok 10616 # correct SSSR count 205: ok 10617 # ring membership passed 205: ok 10618 # correct ring bond data 205: ok 10619 # correct ring bond data 205: ok 10620 # correct ring bond data 205: ok 10621 # correct ring bond data 205: ok 10622 # correct ring bond data 205: ok 10623 # correct ring bond data 205: ok 10624 # correct ring bond data 205: ok 10625 # correct ring bond data 205: ok 10626 # correct ring bond data 205: ok 10627 # correct ring bond data 205: ok 10628 # correct ring bond data 205: ok 10629 # correct ring bond data 205: ok 10630 # correct ring bond data 205: ok 10631 # correct ring bond data 205: ok 10632 # correct ring bond data 205: ok 10633 # correct ring bond data 205: ok 10634 # correct ring bond data 205: ok 10635 # correct ring bond data 205: ok 10636 # correct ring bond data 205: ok 10637 # correct ring bond data 205: ok 10638 # correct ring bond data 205: ok 10639 # correct ring bond data 205: ok 10640 # correct ring bond data 205: ok 10641 # correct ring bond data 205: ok 10642 # SSSR size matches reference 205: ok 10643 # correct SSSR count 205: ok 10644 # ring membership passed 205: ok 10645 # correct SSSR count 205: ok 10646 # ring membership passed 205: ok 10647 # correct SSSR count 205: ok 10648 # ring membership passed 205: ok 10649 # correct SSSR count 205: ok 10650 # ring membership passed 205: ok 10651 # correct SSSR count 205: ok 10652 # ring membership passed 205: ok 10653 # correct SSSR count 205: ok 10654 # ring membership passed 205: ok 10655 # correct SSSR count 205: ok 10656 # ring membership passed 205: ok 10657 # correct SSSR count 205: ok 10658 # ring membership passed 205: ok 10659 # correct SSSR count 205: ok 10660 # ring membership passed 205: ok 10661 # correct SSSR count 205: ok 10662 # ring membership passed 205: ok 10663 # correct SSSR count 205: ok 10664 # ring membership passed 205: ok 10665 # correct SSSR count 205: ok 10666 # ring membership passed 205: ok 10667 # correct SSSR count 205: ok 10668 # ring membership passed 205: ok 10669 # correct SSSR count 205: ok 10670 # ring membership passed 205: ok 10671 # correct SSSR count 205: ok 10672 # ring membership passed 205: ok 10673 # correct SSSR count 205: ok 10674 # ring membership passed 205: ok 10675 # correct SSSR count 205: ok 10676 # ring membership passed 205: ok 10677 # correct SSSR count 205: ok 10678 # ring membership passed 205: ok 10679 # correct SSSR count 205: ok 10680 # ring membership passed 205: ok 10681 # correct SSSR count 205: ok 10682 # ring membership passed 205: ok 10683 # correct SSSR count 205: ok 10684 # ring membership passed 205: ok 10685 # correct SSSR count 205: ok 10686 # ring membership passed 205: ok 10687 # correct ring bond data 205: ok 10688 # correct ring bond data 205: ok 10689 # correct ring bond data 205: ok 10690 # correct ring bond data 205: ok 10691 # correct ring bond data 205: ok 10692 # correct ring bond data 205: ok 10693 # correct ring bond data 205: ok 10694 # correct ring bond data 205: ok 10695 # correct ring bond data 205: ok 10696 # correct ring bond data 205: ok 10697 # correct ring bond data 205: ok 10698 # correct ring bond data 205: ok 10699 # correct ring bond data 205: ok 10700 # correct ring bond data 205: ok 10701 # correct ring bond data 205: ok 10702 # correct ring bond data 205: ok 10703 # correct ring bond data 205: ok 10704 # correct ring bond data 205: ok 10705 # correct ring bond data 205: ok 10706 # SSSR size matches reference 205: ok 10707 # correct SSSR count 205: ok 10708 # ring membership passed 205: ok 10709 # correct SSSR count 205: ok 10710 # ring membership passed 205: ok 10711 # correct SSSR count 205: ok 10712 # ring membership passed 205: ok 10713 # correct SSSR count 205: ok 10714 # ring membership passed 205: ok 10715 # correct SSSR count 205: ok 10716 # ring membership passed 205: ok 10717 # correct SSSR count 205: ok 10718 # ring membership passed 205: ok 10719 # correct SSSR count 205: ok 10720 # ring membership passed 205: ok 10721 # correct SSSR count 205: ok 10722 # ring membership passed 205: ok 10723 # correct SSSR count 205: ok 10724 # ring membership passed 205: ok 10725 # correct SSSR count 205: ok 10726 # ring membership passed 205: ok 10727 # correct SSSR count 205: ok 10728 # ring membership passed 205: ok 10729 # correct SSSR count 205: ok 10730 # ring membership passed 205: ok 10731 # correct SSSR count 205: ok 10732 # ring membership passed 205: ok 10733 # correct SSSR count 205: ok 10734 # ring membership passed 205: ok 10735 # correct SSSR count 205: ok 10736 # ring membership passed 205: ok 10737 # correct SSSR count 205: ok 10738 # ring membership passed 205: ok 10739 # correct SSSR count 205: ok 10740 # ring membership passed 205: ok 10741 # correct SSSR count 205: ok 10742 # ring membership passed 205: ok 10743 # correct SSSR count 205: ok 10744 # ring membership passed 205: ok 10745 # correct ring bond data 205: ok 10746 # correct ring bond data 205: ok 10747 # correct ring bond data 205: ok 10748 # correct ring bond data 205: ok 10749 # correct ring bond data 205: ok 10750 # correct ring bond data 205: ok 10751 # correct ring bond data 205: ok 10752 # correct ring bond data 205: ok 10753 # correct ring bond data 205: ok 10754 # correct ring bond data 205: ok 10755 # correct ring bond data 205: ok 10756 # correct ring bond data 205: ok 10757 # correct ring bond data 205: ok 10758 # correct ring bond data 205: ok 10759 # correct ring bond data 205: ok 10760 # correct ring bond data 205: ok 10761 # SSSR size matches reference 205: ok 10762 # correct SSSR count 205: ok 10763 # ring membership passed 205: ok 10764 # correct SSSR count 205: ok 10765 # ring membership passed 205: ok 10766 # correct SSSR count 205: ok 10767 # ring membership passed 205: ok 10768 # correct SSSR count 205: ok 10769 # ring membership passed 205: ok 10770 # correct SSSR count 205: ok 10771 # ring membership passed 205: ok 10772 # correct SSSR count 205: ok 10773 # ring membership passed 205: ok 10774 # correct SSSR count 205: ok 10775 # ring membership passed 205: ok 10776 # correct SSSR count 205: ok 10777 # ring membership passed 205: ok 10778 # correct SSSR count 205: ok 10779 # ring membership passed 205: ok 10780 # correct SSSR count 205: ok 10781 # ring membership passed 205: ok 10782 # correct SSSR count 205: ok 10783 # ring membership passed 205: ok 10784 # correct SSSR count 205: ok 10785 # ring membership passed 205: ok 10786 # correct SSSR count 205: ok 10787 # ring membership passed 205: ok 10788 # correct SSSR count 205: ok 10789 # ring membership passed 205: ok 10790 # correct SSSR count 205: ok 10791 # ring membership passed 205: ok 10792 # correct ring bond data 205: ok 10793 # correct ring bond data 205: ok 10794 # correct ring bond data 205: ok 10795 # correct ring bond data 205: ok 10796 # correct ring bond data 205: ok 10797 # correct ring bond data 205: ok 10798 # correct ring bond data 205: ok 10799 # correct ring bond data 205: ok 10800 # correct ring bond data 205: ok 10801 # correct ring bond data 205: ok 10802 # correct ring bond data 205: ok 10803 # correct ring bond data 205: ok 10804 # correct ring bond data 205: ok 10805 # correct ring bond data 205: ok 10806 # correct ring bond data 205: ok 10807 # SSSR size matches reference 205: ok 10808 # correct SSSR count 205: ok 10809 # ring membership passed 205: ok 10810 # correct SSSR count 205: ok 10811 # ring membership passed 205: ok 10812 # correct SSSR count 205: ok 10813 # ring membership passed 205: ok 10814 # correct SSSR count 205: ok 10815 # ring membership passed 205: ok 10816 # correct SSSR count 205: ok 10817 # ring membership passed 205: ok 10818 # correct SSSR count 205: ok 10819 # ring membership passed 205: ok 10820 # correct SSSR count 205: ok 10821 # ring membership passed 205: ok 10822 # correct SSSR count 205: ok 10823 # ring membership passed 205: ok 10824 # correct SSSR count 205: ok 10825 # ring membership passed 205: ok 10826 # correct SSSR count 205: ok 10827 # ring membership passed 205: ok 10828 # correct SSSR count 205: ok 10829 # ring membership passed 205: ok 10830 # correct SSSR count 205: ok 10831 # ring membership passed 205: ok 10832 # correct SSSR count 205: ok 10833 # ring membership passed 205: ok 10834 # correct SSSR count 205: ok 10835 # ring membership passed 205: ok 10836 # correct ring bond data 205: ok 10837 # correct ring bond data 205: ok 10838 # correct ring bond data 205: ok 10839 # correct ring bond data 205: ok 10840 # correct ring bond data 205: ok 10841 # correct ring bond data 205: ok 10842 # correct ring bond data 205: ok 10843 # correct ring bond data 205: ok 10844 # correct ring bond data 205: ok 10845 # correct ring bond data 205: ok 10846 # correct ring bond data 205: ok 10847 # correct ring bond data 205: ok 10848 # correct ring bond data 205: ok 10849 # correct ring bond data 205: ok 10850 # correct ring bond data 205: ok 10851 # correct ring bond data 205: ok 10852 # SSSR size matches reference 205: ok 10853 # correct SSSR count 205: ok 10854 # ring membership passed 205: ok 10855 # correct SSSR count 205: ok 10856 # ring membership passed 205: ok 10857 # correct SSSR count 205: ok 10858 # ring membership passed 205: ok 10859 # correct SSSR count 205: ok 10860 # ring membership passed 205: ok 10861 # correct SSSR count 205: ok 10862 # ring membership passed 205: ok 10863 # correct SSSR count 205: ok 10864 # ring membership passed 205: ok 10865 # correct SSSR count 205: ok 10866 # ring membership passed 205: ok 10867 # correct SSSR count 205: ok 10868 # ring membership passed 205: ok 10869 # correct SSSR count 205: ok 10870 # ring membership passed 205: ok 10871 # correct SSSR count 205: ok 10872 # ring membership passed 205: ok 10873 # correct SSSR count 205: ok 10874 # ring membership passed 205: ok 10875 # correct SSSR count 205: ok 10876 # ring membership passed 205: ok 10877 # correct SSSR count 205: ok 10878 # ring membership passed 205: ok 10879 # correct SSSR count 205: ok 10880 # ring membership passed 205: ok 10881 # correct SSSR count 205: ok 10882 # ring membership passed 205: ok 10883 # correct ring bond data 205: ok 10884 # correct ring bond data 205: ok 10885 # correct ring bond data 205: ok 10886 # correct ring bond data 205: ok 10887 # correct ring bond data 205: ok 10888 # correct ring bond data 205: ok 10889 # correct ring bond data 205: ok 10890 # correct ring bond data 205: ok 10891 # correct ring bond data 205: ok 10892 # correct ring bond data 205: ok 10893 # correct ring bond data 205: ok 10894 # correct ring bond data 205: ok 10895 # correct ring bond data 205: ok 10896 # correct ring bond data 205: ok 10897 # correct ring bond data 205: ok 10898 # correct ring bond data 205: ok 10899 # correct ring bond data 205: ok 10900 # correct ring bond data 205: ok 10901 # SSSR size matches reference 205: ok 10902 # correct SSSR count 205: ok 10903 # ring membership passed 205: ok 10904 # correct SSSR count 205: ok 10905 # ring membership passed 205: ok 10906 # correct SSSR count 205: ok 10907 # ring membership passed 205: ok 10908 # correct SSSR count 205: ok 10909 # ring membership passed 205: ok 10910 # correct SSSR count 205: ok 10911 # ring membership passed 205: ok 10912 # correct SSSR count 205: ok 10913 # ring membership passed 205: ok 10914 # correct SSSR count 205: ok 10915 # ring membership passed 205: ok 10916 # correct SSSR count 205: ok 10917 # ring membership passed 205: ok 10918 # correct SSSR count 205: ok 10919 # ring membership passed 205: ok 10920 # correct SSSR count 205: ok 10921 # ring membership passed 205: ok 10922 # correct SSSR count 205: ok 10923 # ring membership passed 205: ok 10924 # correct SSSR count 205: ok 10925 # ring membership passed 205: ok 10926 # correct SSSR count 205: ok 10927 # ring membership passed 205: ok 10928 # correct SSSR count 205: ok 10929 # ring membership passed 205: ok 10930 # correct SSSR count 205: ok 10931 # ring membership passed 205: ok 10932 # correct SSSR count 205: ok 10933 # ring membership passed 205: ok 10934 # correct SSSR count 205: ok 10935 # ring membership passed 205: ok 10936 # correct ring bond data 205: ok 10937 # correct ring bond data 205: ok 10938 # correct ring bond data 205: ok 10939 # correct ring bond data 205: ok 10940 # correct ring bond data 205: ok 10941 # correct ring bond data 205: ok 10942 # correct ring bond data 205: ok 10943 # correct ring bond data 205: ok 10944 # correct ring bond data 205: ok 10945 # correct ring bond data 205: ok 10946 # correct ring bond data 205: ok 10947 # correct ring bond data 205: ok 10948 # correct ring bond data 205: ok 10949 # correct ring bond data 205: ok 10950 # correct ring bond data 205: ok 10951 # correct ring bond data 205: ok 10952 # correct ring bond data 205: ok 10953 # correct ring bond data 205: ok 10954 # correct ring bond data 205: ok 10955 # correct ring bond data 205: ok 10956 # correct ring bond data 205: ok 10957 # correct ring bond data 205: ok 10958 # correct ring bond data 205: ok 10959 # correct ring bond data 205: ok 10960 # correct ring bond data 205: ok 10961 # correct ring bond data 205: ok 10962 # correct ring bond data 205: ok 10963 # correct ring bond data 205: ok 10964 # correct ring bond data 205: ok 10965 # correct ring bond data 205: ok 10966 # correct ring bond data 205: ok 10967 # correct ring bond data 205: ok 10968 # correct ring bond data 205: ok 10969 # correct ring bond data 205: ok 10970 # correct ring bond data 205: ok 10971 # correct ring bond data 205: ok 10972 # correct ring bond data 205: ok 10973 # correct ring bond data 205: ok 10974 # SSSR size matches reference 205: ok 10975 # correct SSSR count 205: ok 10976 # ring membership passed 205: ok 10977 # correct SSSR count 205: ok 10978 # ring membership passed 205: ok 10979 # correct SSSR count 205: ok 10980 # ring membership passed 205: ok 10981 # correct SSSR count 205: ok 10982 # ring membership passed 205: ok 10983 # correct SSSR count 205: ok 10984 # ring membership passed 205: ok 10985 # correct SSSR count 205: ok 10986 # ring membership passed 205: ok 10987 # correct SSSR count 205: ok 10988 # ring membership passed 205: ok 10989 # correct SSSR count 205: ok 10990 # ring membership passed 205: ok 10991 # correct SSSR count 205: ok 10992 # ring membership passed 205: ok 10993 # correct SSSR count 205: ok 10994 # ring membership passed 205: ok 10995 # correct SSSR count 205: ok 10996 # ring membership passed 205: ok 10997 # correct SSSR count 205: ok 10998 # ring membership passed 205: ok 10999 # correct SSSR count 205: ok 11000 # ring membership passed 205: ok 11001 # correct SSSR count 205: ok 11002 # ring membership passed 205: ok 11003 # correct SSSR count 205: ok 11004 # ring membership passed 205: ok 11005 # correct SSSR count 205: ok 11006 # ring membership passed 205: ok 11007 # correct SSSR count 205: ok 11008 # ring membership passed 205: ok 11009 # correct SSSR count 205: ok 11010 # ring membership passed 205: ok 11011 # correct SSSR count 205: ok 11012 # ring membership passed 205: ok 11013 # correct SSSR count 205: ok 11014 # ring membership passed 205: ok 11015 # correct SSSR count 205: ok 11016 # ring membership passed 205: ok 11017 # correct SSSR count 205: ok 11018 # ring membership passed 205: ok 11019 # correct SSSR count 205: ok 11020 # ring membership passed 205: ok 11021 # correct SSSR count 205: ok 11022 # ring membership passed 205: ok 11023 # correct SSSR count 205: ok 11024 # ring membership passed 205: ok 11025 # correct SSSR count 205: ok 11026 # ring membership passed 205: ok 11027 # correct SSSR count 205: ok 11028 # ring membership passed 205: ok 11029 # correct SSSR count 205: ok 11030 # ring membership passed 205: ok 11031 # correct SSSR count 205: ok 11032 # ring membership passed 205: ok 11033 # correct SSSR count 205: ok 11034 # ring membership passed 205: ok 11035 # correct SSSR count 205: ok 11036 # ring membership passed 205: ok 11037 # correct SSSR count 205: ok 11038 # ring membership passed 205: ok 11039 # correct SSSR count 205: ok 11040 # ring membership passed 205: ok 11041 # correct SSSR count 205: ok 11042 # ring membership passed 205: ok 11043 # correct SSSR count 205: ok 11044 # ring membership passed 205: ok 11045 # correct SSSR count 205: ok 11046 # ring membership passed 205: ok 11047 # correct ring bond data 205: ok 11048 # correct ring bond data 205: ok 11049 # correct ring bond data 205: ok 11050 # correct ring bond data 205: ok 11051 # correct ring bond data 205: ok 11052 # correct ring bond data 205: ok 11053 # correct ring bond data 205: ok 11054 # correct ring bond data 205: ok 11055 # correct ring bond data 205: ok 11056 # correct ring bond data 205: ok 11057 # correct ring bond data 205: ok 11058 # correct ring bond data 205: ok 11059 # correct ring bond data 205: ok 11060 # correct ring bond data 205: ok 11061 # correct ring bond data 205: ok 11062 # SSSR size matches reference 205: ok 11063 # correct SSSR count 205: ok 11064 # ring membership passed 205: ok 11065 # correct SSSR count 205: ok 11066 # ring membership passed 205: ok 11067 # correct SSSR count 205: ok 11068 # ring membership passed 205: ok 11069 # correct SSSR count 205: ok 11070 # ring membership passed 205: ok 11071 # correct SSSR count 205: ok 11072 # ring membership passed 205: ok 11073 # correct SSSR count 205: ok 11074 # ring membership passed 205: ok 11075 # correct SSSR count 205: ok 11076 # ring membership passed 205: ok 11077 # correct SSSR count 205: ok 11078 # ring membership passed 205: ok 11079 # correct SSSR count 205: ok 11080 # ring membership passed 205: ok 11081 # correct SSSR count 205: ok 11082 # ring membership passed 205: ok 11083 # correct SSSR count 205: ok 11084 # ring membership passed 205: ok 11085 # correct SSSR count 205: ok 11086 # ring membership passed 205: ok 11087 # correct SSSR count 205: ok 11088 # ring membership passed 205: ok 11089 # correct SSSR count 205: ok 11090 # ring membership passed 205: ok 11091 # correct ring bond data 205: ok 11092 # correct ring bond data 205: ok 11093 # correct ring bond data 205: ok 11094 # correct ring bond data 205: ok 11095 # correct ring bond data 205: ok 11096 # correct ring bond data 205: ok 11097 # correct ring bond data 205: ok 11098 # correct ring bond data 205: ok 11099 # correct ring bond data 205: ok 11100 # correct ring bond data 205: ok 11101 # correct ring bond data 205: ok 11102 # correct ring bond data 205: ok 11103 # correct ring bond data 205: ok 11104 # correct ring bond data 205: ok 11105 # correct ring bond data 205: ok 11106 # correct ring bond data 205: ok 11107 # correct ring bond data 205: ok 11108 # correct ring bond data 205: ok 11109 # correct ring bond data 205: ok 11110 # correct ring bond data 205: ok 11111 # correct ring bond data 205: ok 11112 # correct ring bond data 205: ok 11113 # correct ring bond data 205: ok 11114 # correct ring bond data 205: ok 11115 # correct ring bond data 205: ok 11116 # SSSR size matches reference 205: ok 11117 # correct SSSR count 205: ok 11118 # ring membership passed 205: ok 11119 # correct SSSR count 205: ok 11120 # ring membership passed 205: ok 11121 # correct SSSR count 205: ok 11122 # ring membership passed 205: ok 11123 # correct SSSR count 205: ok 11124 # ring membership passed 205: ok 11125 # correct SSSR count 205: ok 11126 # ring membership passed 205: ok 11127 # correct SSSR count 205: ok 11128 # ring membership passed 205: ok 11129 # correct SSSR count 205: ok 11130 # ring membership passed 205: ok 11131 # correct SSSR count 205: ok 11132 # ring membership passed 205: ok 11133 # correct SSSR count 205: ok 11134 # ring membership passed 205: ok 11135 # correct SSSR count 205: ok 11136 # ring membership passed 205: ok 11137 # correct SSSR count 205: ok 11138 # ring membership passed 205: ok 11139 # correct SSSR count 205: ok 11140 # ring membership passed 205: ok 11141 # correct SSSR count 205: ok 11142 # ring membership passed 205: ok 11143 # correct SSSR count 205: ok 11144 # ring membership passed 205: ok 11145 # correct SSSR count 205: ok 11146 # ring membership passed 205: ok 11147 # correct SSSR count 205: ok 11148 # ring membership passed 205: ok 11149 # correct SSSR count 205: ok 11150 # ring membership passed 205: ok 11151 # correct SSSR count 205: ok 11152 # ring membership passed 205: ok 11153 # correct SSSR count 205: ok 11154 # ring membership passed 205: ok 11155 # correct SSSR count 205: ok 11156 # ring membership passed 205: ok 11157 # correct SSSR count 205: ok 11158 # ring membership passed 205: ok 11159 # correct SSSR count 205: ok 11160 # ring membership passed 205: ok 11161 # correct SSSR count 205: ok 11162 # ring membership passed 205: ok 11163 # correct ring bond data 205: ok 11164 # correct ring bond data 205: ok 11165 # correct ring bond data 205: ok 11166 # correct ring bond data 205: ok 11167 # correct ring bond data 205: ok 11168 # correct ring bond data 205: ok 11169 # correct ring bond data 205: ok 11170 # correct ring bond data 205: ok 11171 # correct ring bond data 205: ok 11172 # correct ring bond data 205: ok 11173 # correct ring bond data 205: ok 11174 # correct ring bond data 205: ok 11175 # correct ring bond data 205: ok 11176 # correct ring bond data 205: ok 11177 # correct ring bond data 205: ok 11178 # correct ring bond data 205: ok 11179 # correct ring bond data 205: ok 11180 # correct ring bond data 205: ok 11181 # correct ring bond data 205: ok 11182 # correct ring bond data 205: ok 11183 # SSSR size matches reference 205: ok 11184 # correct SSSR count 205: ok 11185 # ring membership passed 205: ok 11186 # correct SSSR count 205: ok 11187 # ring membership passed 205: ok 11188 # correct SSSR count 205: ok 11189 # ring membership passed 205: ok 11190 # correct SSSR count 205: ok 11191 # ring membership passed 205: ok 11192 # correct SSSR count 205: ok 11193 # ring membership passed 205: ok 11194 # correct SSSR count 205: ok 11195 # ring membership passed 205: ok 11196 # correct SSSR count 205: ok 11197 # ring membership passed 205: ok 11198 # correct SSSR count 205: ok 11199 # ring membership passed 205: ok 11200 # correct SSSR count 205: ok 11201 # ring membership passed 205: ok 11202 # correct SSSR count 205: ok 11203 # ring membership passed 205: ok 11204 # correct SSSR count 205: ok 11205 # ring membership passed 205: ok 11206 # correct SSSR count 205: ok 11207 # ring membership passed 205: ok 11208 # correct SSSR count 205: ok 11209 # ring membership passed 205: ok 11210 # correct SSSR count 205: ok 11211 # ring membership passed 205: ok 11212 # correct SSSR count 205: ok 11213 # ring membership passed 205: ok 11214 # correct SSSR count 205: ok 11215 # ring membership passed 205: ok 11216 # correct SSSR count 205: ok 11217 # ring membership passed 205: ok 11218 # correct SSSR count 205: ok 11219 # ring membership passed 205: ok 11220 # correct ring bond data 205: ok 11221 # correct ring bond data 205: ok 11222 # correct ring bond data 205: ok 11223 # correct ring bond data 205: ok 11224 # correct ring bond data 205: ok 11225 # correct ring bond data 205: ok 11226 # correct ring bond data 205: ok 11227 # correct ring bond data 205: ok 11228 # correct ring bond data 205: ok 11229 # correct ring bond data 205: ok 11230 # correct ring bond data 205: ok 11231 # correct ring bond data 205: ok 11232 # correct ring bond data 205: ok 11233 # correct ring bond data 205: ok 11234 # correct ring bond data 205: ok 11235 # correct ring bond data 205: ok 11236 # correct ring bond data 205: ok 11237 # correct ring bond data 205: ok 11238 # correct ring bond data 205: ok 11239 # correct ring bond data 205: ok 11240 # SSSR size matches reference 205: ok 11241 # correct SSSR count 205: ok 11242 # ring membership passed 205: ok 11243 # correct SSSR count 205: ok 11244 # ring membership passed 205: ok 11245 # correct SSSR count 205: ok 11246 # ring membership passed 205: ok 11247 # correct SSSR count 205: ok 11248 # ring membership passed 205: ok 11249 # correct SSSR count 205: ok 11250 # ring membership passed 205: ok 11251 # correct SSSR count 205: ok 11252 # ring membership passed 205: ok 11253 # correct SSSR count 205: ok 11254 # ring membership passed 205: ok 11255 # correct SSSR count 205: ok 11256 # ring membership passed 205: ok 11257 # correct SSSR count 205: ok 11258 # ring membership passed 205: ok 11259 # correct SSSR count 205: ok 11260 # ring membership passed 205: ok 11261 # correct SSSR count 205: ok 11262 # ring membership passed 205: ok 11263 # correct SSSR count 205: ok 11264 # ring membership passed 205: ok 11265 # correct SSSR count 205: ok 11266 # ring membership passed 205: ok 11267 # correct SSSR count 205: ok 11268 # ring membership passed 205: ok 11269 # correct SSSR count 205: ok 11270 # ring membership passed 205: ok 11271 # correct SSSR count 205: ok 11272 # ring membership passed 205: ok 11273 # correct SSSR count 205: ok 11274 # ring membership passed 205: ok 11275 # correct SSSR count 205: ok 11276 # ring membership passed 205: ok 11277 # correct ring bond data 205: ok 11278 # correct ring bond data 205: ok 11279 # correct ring bond data 205: ok 11280 # correct ring bond data 205: ok 11281 # correct ring bond data 205: ok 11282 # correct ring bond data 205: ok 11283 # correct ring bond data 205: ok 11284 # correct ring bond data 205: ok 11285 # correct ring bond data 205: ok 11286 # correct ring bond data 205: ok 11287 # correct ring bond data 205: ok 11288 # correct ring bond data 205: ok 11289 # correct ring bond data 205: ok 11290 # correct ring bond data 205: ok 11291 # correct ring bond data 205: ok 11292 # correct ring bond data 205: ok 11293 # correct ring bond data 205: ok 11294 # SSSR size matches reference 205: ok 11295 # correct SSSR count 205: ok 11296 # ring membership passed 205: ok 11297 # correct SSSR count 205: ok 11298 # ring membership passed 205: ok 11299 # correct SSSR count 205: ok 11300 # ring membership passed 205: ok 11301 # correct SSSR count 205: ok 11302 # ring membership passed 205: ok 11303 # correct SSSR count 205: ok 11304 # ring membership passed 205: ok 11305 # correct SSSR count 205: ok 11306 # ring membership passed 205: ok 11307 # correct SSSR count 205: ok 11308 # ring membership passed 205: ok 11309 # correct SSSR count 205: ok 11310 # ring membership passed 205: ok 11311 # correct SSSR count 205: ok 11312 # ring membership passed 205: ok 11313 # correct SSSR count 205: ok 11314 # ring membership passed 205: ok 11315 # correct SSSR count 205: ok 11316 # ring membership passed 205: ok 11317 # correct SSSR count 205: ok 11318 # ring membership passed 205: ok 11319 # correct SSSR count 205: ok 11320 # ring membership passed 205: ok 11321 # correct SSSR count 205: ok 11322 # ring membership passed 205: ok 11323 # correct SSSR count 205: ok 11324 # ring membership passed 205: ok 11325 # correct SSSR count 205: ok 11326 # ring membership passed 205: ok 11327 # correct SSSR count 205: ok 11328 # ring membership passed 205: ok 11329 # correct ring bond data 205: ok 11330 # correct ring bond data 205: ok 11331 # correct ring bond data 205: ok 11332 # correct ring bond data 205: ok 11333 # correct ring bond data 205: ok 11334 # correct ring bond data 205: ok 11335 # correct ring bond data 205: ok 11336 # correct ring bond data 205: ok 11337 # correct ring bond data 205: ok 11338 # correct ring bond data 205: ok 11339 # correct ring bond data 205: ok 11340 # correct ring bond data 205: ok 11341 # correct ring bond data 205: ok 11342 # correct ring bond data 205: ok 11343 # correct ring bond data 205: ok 11344 # correct ring bond data 205: ok 11345 # correct ring bond data 205: ok 11346 # correct ring bond data 205: ok 11347 # correct ring bond data 205: ok 11348 # correct ring bond data 205: ok 11349 # correct ring bond data 205: ok 11350 # correct ring bond data 205: ok 11351 # correct ring bond data 205: ok 11352 # correct ring bond data 205: ok 11353 # correct ring bond data 205: ok 11354 # correct ring bond data 205: ok 11355 # correct ring bond data 205: ok 11356 # correct ring bond data 205: ok 11357 # correct ring bond data 205: ok 11358 # correct ring bond data 205: ok 11359 # correct ring bond data 205: ok 11360 # SSSR size matches reference 205: ok 11361 # correct SSSR count 205: ok 11362 # ring membership passed 205: ok 11363 # correct SSSR count 205: ok 11364 # ring membership passed 205: ok 11365 # correct SSSR count 205: ok 11366 # ring membership passed 205: ok 11367 # correct SSSR count 205: ok 11368 # ring membership passed 205: ok 11369 # correct SSSR count 205: ok 11370 # ring membership passed 205: ok 11371 # correct SSSR count 205: ok 11372 # ring membership passed 205: ok 11373 # correct SSSR count 205: ok 11374 # ring membership passed 205: ok 11375 # correct SSSR count 205: ok 11376 # ring membership passed 205: ok 11377 # correct SSSR count 205: ok 11378 # ring membership passed 205: ok 11379 # correct SSSR count 205: ok 11380 # ring membership passed 205: ok 11381 # correct SSSR count 205: ok 11382 # ring membership passed 205: ok 11383 # correct SSSR count 205: ok 11384 # ring membership passed 205: ok 11385 # correct SSSR count 205: ok 11386 # ring membership passed 205: ok 11387 # correct SSSR count 205: ok 11388 # ring membership passed 205: ok 11389 # correct SSSR count 205: ok 11390 # ring membership passed 205: ok 11391 # correct SSSR count 205: ok 11392 # ring membership passed 205: ok 11393 # correct SSSR count 205: ok 11394 # ring membership passed 205: ok 11395 # correct SSSR count 205: ok 11396 # ring membership passed 205: ok 11397 # correct SSSR count 205: ok 11398 # ring membership passed 205: ok 11399 # correct SSSR count 205: ok 11400 # ring membership passed 205: ok 11401 # correct SSSR count 205: ok 11402 # ring membership passed 205: ok 11403 # correct SSSR count 205: ok 11404 # ring membership passed 205: ok 11405 # correct SSSR count 205: ok 11406 # ring membership passed 205: ok 11407 # correct SSSR count 205: ok 11408 # ring membership passed 205: ok 11409 # correct SSSR count 205: ok 11410 # ring membership passed 205: ok 11411 # correct SSSR count 205: ok 11412 # ring membership passed 205: ok 11413 # correct SSSR count 205: ok 11414 # ring membership passed 205: ok 11415 # correct SSSR count 205: ok 11416 # ring membership passed 205: ok 11417 # correct SSSR count 205: ok 11418 # ring membership passed 205: ok 11419 # correct ring bond data 205: ok 11420 # correct ring bond data 205: ok 11421 # correct ring bond data 205: ok 11422 # correct ring bond data 205: ok 11423 # correct ring bond data 205: ok 11424 # correct ring bond data 205: ok 11425 # correct ring bond data 205: ok 11426 # correct ring bond data 205: ok 11427 # correct ring bond data 205: ok 11428 # correct ring bond data 205: ok 11429 # correct ring bond data 205: ok 11430 # correct ring bond data 205: ok 11431 # correct ring bond data 205: ok 11432 # correct ring bond data 205: ok 11433 # correct ring bond data 205: ok 11434 # correct ring bond data 205: ok 11435 # correct ring bond data 205: ok 11436 # correct ring bond data 205: ok 11437 # correct ring bond data 205: ok 11438 # SSSR size matches reference 205: ok 11439 # correct SSSR count 205: ok 11440 # ring membership passed 205: ok 11441 # correct SSSR count 205: ok 11442 # ring membership passed 205: ok 11443 # correct SSSR count 205: ok 11444 # ring membership passed 205: ok 11445 # correct SSSR count 205: ok 11446 # ring membership passed 205: ok 11447 # correct SSSR count 205: ok 11448 # ring membership passed 205: ok 11449 # correct SSSR count 205: ok 11450 # ring membership passed 205: ok 11451 # correct SSSR count 205: ok 11452 # ring membership passed 205: ok 11453 # correct SSSR count 205: ok 11454 # ring membership passed 205: ok 11455 # correct SSSR count 205: ok 11456 # ring membership passed 205: ok 11457 # correct SSSR count 205: ok 11458 # ring membership passed 205: ok 11459 # correct SSSR count 205: ok 11460 # ring membership passed 205: ok 11461 # correct SSSR count 205: ok 11462 # ring membership passed 205: ok 11463 # correct SSSR count 205: ok 11464 # ring membership passed 205: ok 11465 # correct SSSR count 205: ok 11466 # ring membership passed 205: ok 11467 # correct SSSR count 205: ok 11468 # ring membership passed 205: ok 11469 # correct SSSR count 205: ok 11470 # ring membership passed 205: ok 11471 # correct SSSR count 205: ok 11472 # ring membership passed 205: ok 11473 # correct SSSR count 205: ok 11474 # ring membership passed 205: ok 11475 # correct ring bond data 205: ok 11476 # correct ring bond data 205: ok 11477 # correct ring bond data 205: ok 11478 # correct ring bond data 205: ok 11479 # correct ring bond data 205: ok 11480 # correct ring bond data 205: ok 11481 # correct ring bond data 205: ok 11482 # correct ring bond data 205: ok 11483 # correct ring bond data 205: ok 11484 # correct ring bond data 205: ok 11485 # correct ring bond data 205: ok 11486 # correct ring bond data 205: ok 11487 # correct ring bond data 205: ok 11488 # correct ring bond data 205: ok 11489 # correct ring bond data 205: ok 11490 # correct ring bond data 205: ok 11491 # correct ring bond data 205: ok 11492 # correct ring bond data 205: ok 11493 # correct ring bond data 205: ok 11494 # correct ring bond data 205: ok 11495 # SSSR size matches reference 205: ok 11496 # correct SSSR count 205: ok 11497 # ring membership passed 205: ok 11498 # correct SSSR count 205: ok 11499 # ring membership passed 205: ok 11500 # correct SSSR count 205: ok 11501 # ring membership passed 205: ok 11502 # correct SSSR count 205: ok 11503 # ring membership passed 205: ok 11504 # correct SSSR count 205: ok 11505 # ring membership passed 205: ok 11506 # correct SSSR count 205: ok 11507 # ring membership passed 205: ok 11508 # correct SSSR count 205: ok 11509 # ring membership passed 205: ok 11510 # correct SSSR count 205: ok 11511 # ring membership passed 205: ok 11512 # correct SSSR count 205: ok 11513 # ring membership passed 205: ok 11514 # correct SSSR count 205: ok 11515 # ring membership passed 205: ok 11516 # correct SSSR count 205: ok 11517 # ring membership passed 205: ok 11518 # correct SSSR count 205: ok 11519 # ring membership passed 205: ok 11520 # correct SSSR count 205: ok 11521 # ring membership passed 205: ok 11522 # correct SSSR count 205: ok 11523 # ring membership passed 205: ok 11524 # correct SSSR count 205: ok 11525 # ring membership passed 205: ok 11526 # correct SSSR count 205: ok 11527 # ring membership passed 205: ok 11528 # correct SSSR count 205: ok 11529 # ring membership passed 205: ok 11530 # correct SSSR count 205: ok 11531 # ring membership passed 205: ok 11532 # correct SSSR count 205: ok 11533 # ring membership passed 205: ok 11534 # correct ring bond data 205: ok 11535 # correct ring bond data 205: ok 11536 # correct ring bond data 205: ok 11537 # correct ring bond data 205: ok 11538 # correct ring bond data 205: ok 11539 # correct ring bond data 205: ok 11540 # correct ring bond data 205: ok 11541 # correct ring bond data 205: ok 11542 # correct ring bond data 205: ok 11543 # correct ring bond data 205: ok 11544 # correct ring bond data 205: ok 11545 # correct ring bond data 205: ok 11546 # correct ring bond data 205: ok 11547 # correct ring bond data 205: ok 11548 # correct ring bond data 205: ok 11549 # correct ring bond data 205: ok 11550 # correct ring bond data 205: ok 11551 # correct ring bond data 205: ok 11552 # correct ring bond data 205: ok 11553 # correct ring bond data 205: ok 11554 # correct ring bond data 205: ok 11555 # SSSR size matches reference 205: ok 11556 # correct SSSR count 205: ok 11557 # ring membership passed 205: ok 11558 # correct SSSR count 205: ok 11559 # ring membership passed 205: ok 11560 # correct SSSR count 205: ok 11561 # ring membership passed 205: ok 11562 # correct SSSR count 205: ok 11563 # ring membership passed 205: ok 11564 # correct SSSR count 205: ok 11565 # ring membership passed 205: ok 11566 # correct SSSR count 205: ok 11567 # ring membership passed 205: ok 11568 # correct SSSR count 205: ok 11569 # ring membership passed 205: ok 11570 # correct SSSR count 205: ok 11571 # ring membership passed 205: ok 11572 # correct SSSR count 205: ok 11573 # ring membership passed 205: ok 11574 # correct SSSR count 205: ok 11575 # ring membership passed 205: ok 11576 # correct SSSR count 205: ok 11577 # ring membership passed 205: ok 11578 # correct SSSR count 205: ok 11579 # ring membership passed 205: ok 11580 # correct SSSR count 205: ok 11581 # ring membership passed 205: ok 11582 # correct SSSR count 205: ok 11583 # ring membership passed 205: ok 11584 # correct SSSR count 205: ok 11585 # ring membership passed 205: ok 11586 # correct SSSR count 205: ok 11587 # ring membership passed 205: ok 11588 # correct SSSR count 205: ok 11589 # ring membership passed 205: ok 11590 # correct SSSR count 205: ok 11591 # ring membership passed 205: ok 11592 # correct SSSR count 205: ok 11593 # ring membership passed 205: ok 11594 # correct SSSR count 205: ok 11595 # ring membership passed 205: ok 11596 # correct ring bond data 205: ok 11597 # correct ring bond data 205: ok 11598 # correct ring bond data 205: ok 11599 # correct ring bond data 205: ok 11600 # correct ring bond data 205: ok 11601 # correct ring bond data 205: ok 11602 # correct ring bond data 205: ok 11603 # correct ring bond data 205: ok 11604 # correct ring bond data 205: ok 11605 # correct ring bond data 205: ok 11606 # correct ring bond data 205: ok 11607 # correct ring bond data 205: ok 11608 # SSSR size matches reference 205: ok 11609 # correct SSSR count 205: ok 11610 # ring membership passed 205: ok 11611 # correct SSSR count 205: ok 11612 # ring membership passed 205: ok 11613 # correct SSSR count 205: ok 11614 # ring membership passed 205: ok 11615 # correct SSSR count 205: ok 11616 # ring membership passed 205: ok 11617 # correct SSSR count 205: ok 11618 # ring membership passed 205: ok 11619 # correct SSSR count 205: ok 11620 # ring membership passed 205: ok 11621 # correct SSSR count 205: ok 11622 # ring membership passed 205: ok 11623 # correct SSSR count 205: ok 11624 # ring membership passed 205: ok 11625 # correct SSSR count 205: ok 11626 # ring membership passed 205: ok 11627 # correct SSSR count 205: ok 11628 # ring membership passed 205: ok 11629 # correct SSSR count 205: ok 11630 # ring membership passed 205: ok 11631 # correct ring bond data 205: ok 11632 # correct ring bond data 205: ok 11633 # correct ring bond data 205: ok 11634 # correct ring bond data 205: ok 11635 # correct ring bond data 205: ok 11636 # correct ring bond data 205: ok 11637 # correct ring bond data 205: ok 11638 # correct ring bond data 205: ok 11639 # correct ring bond data 205: ok 11640 # correct ring bond data 205: ok 11641 # correct ring bond data 205: ok 11642 # correct ring bond data 205: ok 11643 # correct ring bond data 205: ok 11644 # correct ring bond data 205: ok 11645 # correct ring bond data 205: ok 11646 # correct ring bond data 205: ok 11647 # correct ring bond data 205: ok 11648 # correct ring bond data 205: ok 11649 # correct ring bond data 205: ok 11650 # correct ring bond data 205: ok 11651 # SSSR size matches reference 205: ok 11652 # correct SSSR count 205: ok 11653 # ring membership passed 205: ok 11654 # correct SSSR count 205: ok 11655 # ring membership passed 205: ok 11656 # correct SSSR count 205: ok 11657 # ring membership passed 205: ok 11658 # correct SSSR count 205: ok 11659 # ring membership passed 205: ok 11660 # correct SSSR count 205: ok 11661 # ring membership passed 205: ok 11662 # correct SSSR count 205: ok 11663 # ring membership passed 205: ok 11664 # correct SSSR count 205: ok 11665 # ring membership passed 205: ok 11666 # correct SSSR count 205: ok 11667 # ring membership passed 205: ok 11668 # correct SSSR count 205: ok 11669 # ring membership passed 205: ok 11670 # correct SSSR count 205: ok 11671 # ring membership passed 205: ok 11672 # correct SSSR count 205: ok 11673 # ring membership passed 205: ok 11674 # correct SSSR count 205: ok 11675 # ring membership passed 205: ok 11676 # correct SSSR count 205: ok 11677 # ring membership passed 205: ok 11678 # correct SSSR count 205: ok 11679 # ring membership passed 205: ok 11680 # correct SSSR count 205: ok 11681 # ring membership passed 205: ok 11682 # correct SSSR count 205: ok 11683 # ring membership passed 205: ok 11684 # correct SSSR count 205: ok 11685 # ring membership passed 205: ok 11686 # correct SSSR count 205: ok 11687 # ring membership passed 205: ok 11688 # correct SSSR count 205: ok 11689 # ring membership passed 205: ok 11690 # correct ring bond data 205: ok 11691 # correct ring bond data 205: ok 11692 # correct ring bond data 205: ok 11693 # correct ring bond data 205: ok 11694 # correct ring bond data 205: ok 11695 # correct ring bond data 205: ok 11696 # correct ring bond data 205: ok 11697 # correct ring bond data 205: ok 11698 # correct ring bond data 205: ok 11699 # correct ring bond data 205: ok 11700 # correct ring bond data 205: ok 11701 # correct ring bond data 205: ok 11702 # correct ring bond data 205: ok 11703 # SSSR size matches reference 205: ok 11704 # correct SSSR count 205: ok 11705 # ring membership passed 205: ok 11706 # correct SSSR count 205: ok 11707 # ring membership passed 205: ok 11708 # correct SSSR count 205: ok 11709 # ring membership passed 205: ok 11710 # correct SSSR count 205: ok 11711 # ring membership passed 205: ok 11712 # correct SSSR count 205: ok 11713 # ring membership passed 205: ok 11714 # correct SSSR count 205: ok 11715 # ring membership passed 205: ok 11716 # correct SSSR count 205: ok 11717 # ring membership passed 205: ok 11718 # correct SSSR count 205: ok 11719 # ring membership passed 205: ok 11720 # correct SSSR count 205: ok 11721 # ring membership passed 205: ok 11722 # correct SSSR count 205: ok 11723 # ring membership passed 205: ok 11724 # correct SSSR count 205: ok 11725 # ring membership passed 205: ok 11726 # correct SSSR count 205: ok 11727 # ring membership passed 205: ok 11728 # correct ring bond data 205: ok 11729 # correct ring bond data 205: ok 11730 # correct ring bond data 205: ok 11731 # correct ring bond data 205: ok 11732 # correct ring bond data 205: ok 11733 # correct ring bond data 205: ok 11734 # correct ring bond data 205: ok 11735 # correct ring bond data 205: ok 11736 # correct ring bond data 205: ok 11737 # correct ring bond data 205: ok 11738 # correct ring bond data 205: ok 11739 # correct ring bond data 205: ok 11740 # correct ring bond data 205: ok 11741 # correct ring bond data 205: ok 11742 # correct ring bond data 205: ok 11743 # correct ring bond data 205: ok 11744 # correct ring bond data 205: ok 11745 # correct ring bond data 205: ok 11746 # correct ring bond data 205: ok 11747 # correct ring bond data 205: ok 11748 # correct ring bond data 205: ok 11749 # correct ring bond data 205: ok 11750 # correct ring bond data 205: ok 11751 # correct ring bond data 205: ok 11752 # correct ring bond data 205: ok 11753 # correct ring bond data 205: ok 11754 # correct ring bond data 205: ok 11755 # correct ring bond data 205: ok 11756 # correct ring bond data 205: ok 11757 # SSSR size matches reference 205: ok 11758 # correct SSSR count 205: ok 11759 # ring membership passed 205: ok 11760 # correct SSSR count 205: ok 11761 # ring membership passed 205: ok 11762 # correct SSSR count 205: ok 11763 # ring membership passed 205: ok 11764 # correct SSSR count 205: ok 11765 # ring membership passed 205: ok 11766 # correct SSSR count 205: ok 11767 # ring membership passed 205: ok 11768 # correct SSSR count 205: ok 11769 # ring membership passed 205: ok 11770 # correct SSSR count 205: ok 11771 # ring membership passed 205: ok 11772 # correct SSSR count 205: ok 11773 # ring membership passed 205: ok 11774 # correct SSSR count 205: ok 11775 # ring membership passed 205: ok 11776 # correct SSSR count 205: ok 11777 # ring membership passed 205: ok 11778 # correct SSSR count 205: ok 11779 # ring membership passed 205: ok 11780 # correct SSSR count 205: ok 11781 # ring membership passed 205: ok 11782 # correct SSSR count 205: ok 11783 # ring membership passed 205: ok 11784 # correct SSSR count 205: ok 11785 # ring membership passed 205: ok 11786 # correct SSSR count 205: ok 11787 # ring membership passed 205: ok 11788 # correct SSSR count 205: ok 11789 # ring membership passed 205: ok 11790 # correct SSSR count 205: ok 11791 # ring membership passed 205: ok 11792 # correct SSSR count 205: ok 11793 # ring membership passed 205: ok 11794 # correct SSSR count 205: ok 11795 # ring membership passed 205: ok 11796 # correct SSSR count 205: ok 11797 # ring membership passed 205: ok 11798 # correct SSSR count 205: ok 11799 # ring membership passed 205: ok 11800 # correct SSSR count 205: ok 11801 # ring membership passed 205: ok 11802 # correct SSSR count 205: ok 11803 # ring membership passed 205: ok 11804 # correct SSSR count 205: ok 11805 # ring membership passed 205: ok 11806 # correct SSSR count 205: ok 11807 # ring membership passed 205: ok 11808 # correct SSSR count 205: ok 11809 # ring membership passed 205: ok 11810 # correct ring bond data 205: ok 11811 # correct ring bond data 205: ok 11812 # correct ring bond data 205: ok 11813 # correct ring bond data 205: ok 11814 # correct ring bond data 205: ok 11815 # correct ring bond data 205: ok 11816 # correct ring bond data 205: ok 11817 # correct ring bond data 205: ok 11818 # correct ring bond data 205: ok 11819 # correct ring bond data 205: ok 11820 # correct ring bond data 205: ok 11821 # correct ring bond data 205: ok 11822 # correct ring bond data 205: ok 11823 # correct ring bond data 205: ok 11824 # correct ring bond data 205: ok 11825 # correct ring bond data 205: ok 11826 # correct ring bond data 205: ok 11827 # correct ring bond data 205: ok 11828 # correct ring bond data 205: ok 11829 # correct ring bond data 205: ok 11830 # correct ring bond data 205: ok 11831 # correct ring bond data 205: ok 11832 # correct ring bond data 205: ok 11833 # correct ring bond data 205: ok 11834 # correct ring bond data 205: ok 11835 # correct ring bond data 205: ok 11836 # correct ring bond data 205: ok 11837 # correct ring bond data 205: ok 11838 # correct ring bond data 205: ok 11839 # correct ring bond data 205: ok 11840 # correct ring bond data 205: ok 11841 # SSSR size matches reference 205: ok 11842 # correct SSSR count 205: ok 11843 # ring membership passed 205: ok 11844 # correct SSSR count 205: ok 11845 # ring membership passed 205: ok 11846 # correct SSSR count 205: ok 11847 # ring membership passed 205: ok 11848 # correct SSSR count 205: ok 11849 # ring membership passed 205: ok 11850 # correct SSSR count 205: ok 11851 # ring membership passed 205: ok 11852 # correct SSSR count 205: ok 11853 # ring membership passed 205: ok 11854 # correct SSSR count 205: ok 11855 # ring membership passed 205: ok 11856 # correct SSSR count 205: ok 11857 # ring membership passed 205: ok 11858 # correct SSSR count 205: ok 11859 # ring membership passed 205: ok 11860 # correct SSSR count 205: ok 11861 # ring membership passed 205: ok 11862 # correct SSSR count 205: ok 11863 # ring membership passed 205: ok 11864 # correct SSSR count 205: ok 11865 # ring membership passed 205: ok 11866 # correct SSSR count 205: ok 11867 # ring membership passed 205: ok 11868 # correct SSSR count 205: ok 11869 # ring membership passed 205: ok 11870 # correct SSSR count 205: ok 11871 # ring membership passed 205: ok 11872 # correct SSSR count 205: ok 11873 # ring membership passed 205: ok 11874 # correct SSSR count 205: ok 11875 # ring membership passed 205: ok 11876 # correct SSSR count 205: ok 11877 # ring membership passed 205: ok 11878 # correct SSSR count 205: ok 11879 # ring membership passed 205: ok 11880 # correct SSSR count 205: ok 11881 # ring membership passed 205: ok 11882 # correct SSSR count 205: ok 11883 # ring membership passed 205: ok 11884 # correct SSSR count 205: ok 11885 # ring membership passed 205: ok 11886 # correct SSSR count 205: ok 11887 # ring membership passed 205: ok 11888 # correct SSSR count 205: ok 11889 # ring membership passed 205: ok 11890 # correct SSSR count 205: ok 11891 # ring membership passed 205: ok 11892 # correct SSSR count 205: ok 11893 # ring membership passed 205: ok 11894 # correct SSSR count 205: ok 11895 # ring membership passed 205: ok 11896 # correct SSSR count 205: ok 11897 # ring membership passed 205: ok 11898 # correct SSSR count 205: ok 11899 # ring membership passed 205: ok 11900 # correct ring bond data 205: ok 11901 # correct ring bond data 205: ok 11902 # correct ring bond data 205: ok 11903 # correct ring bond data 205: ok 11904 # correct ring bond data 205: ok 11905 # correct ring bond data 205: ok 11906 # correct ring bond data 205: ok 11907 # correct ring bond data 205: ok 11908 # correct ring bond data 205: ok 11909 # correct ring bond data 205: ok 11910 # correct ring bond data 205: ok 11911 # correct ring bond data 205: ok 11912 # correct ring bond data 205: ok 11913 # correct ring bond data 205: ok 11914 # correct ring bond data 205: ok 11915 # SSSR size matches reference 205: ok 11916 # correct SSSR count 205: ok 11917 # ring membership passed 205: ok 11918 # correct SSSR count 205: ok 11919 # ring membership passed 205: ok 11920 # correct SSSR count 205: ok 11921 # ring membership passed 205: ok 11922 # correct SSSR count 205: ok 11923 # ring membership passed 205: ok 11924 # correct SSSR count 205: ok 11925 # ring membership passed 205: ok 11926 # correct SSSR count 205: ok 11927 # ring membership passed 205: ok 11928 # correct SSSR count 205: ok 11929 # ring membership passed 205: ok 11930 # correct SSSR count 205: ok 11931 # ring membership passed 205: ok 11932 # correct SSSR count 205: ok 11933 # ring membership passed 205: ok 11934 # correct SSSR count 205: ok 11935 # ring membership passed 205: ok 11936 # correct SSSR count 205: ok 11937 # ring membership passed 205: ok 11938 # correct SSSR count 205: ok 11939 # ring membership passed 205: ok 11940 # correct SSSR count 205: ok 11941 # ring membership passed 205: ok 11942 # correct SSSR count 205: ok 11943 # ring membership passed 205: ok 11944 # correct SSSR count 205: ok 11945 # ring membership passed 205: ok 11946 # correct ring bond data 205: ok 11947 # correct ring bond data 205: ok 11948 # correct ring bond data 205: ok 11949 # correct ring bond data 205: ok 11950 # correct ring bond data 205: ok 11951 # correct ring bond data 205: ok 11952 # correct ring bond data 205: ok 11953 # correct ring bond data 205: ok 11954 # correct ring bond data 205: ok 11955 # correct ring bond data 205: ok 11956 # correct ring bond data 205: ok 11957 # correct ring bond data 205: ok 11958 # correct ring bond data 205: ok 11959 # correct ring bond data 205: ok 11960 # correct ring bond data 205: ok 11961 # correct ring bond data 205: ok 11962 # correct ring bond data 205: ok 11963 # correct ring bond data 205: ok 11964 # correct ring bond data 205: ok 11965 # correct ring bond data 205: ok 11966 # correct ring bond data 205: ok 11967 # correct ring bond data 205: ok 11968 # correct ring bond data 205: ok 11969 # correct ring bond data 205: ok 11970 # correct ring bond data 205: ok 11971 # correct ring bond data 205: ok 11972 # correct ring bond data 205: ok 11973 # correct ring bond data 205: ok 11974 # correct ring bond data 205: ok 11975 # correct ring bond data 205: ok 11976 # correct ring bond data 205: ok 11977 # SSSR size matches reference 205: ok 11978 # correct SSSR count 205: ok 11979 # ring membership passed 205: ok 11980 # correct SSSR count 205: ok 11981 # ring membership passed 205: ok 11982 # correct SSSR count 205: ok 11983 # ring membership passed 205: ok 11984 # correct SSSR count 205: ok 11985 # ring membership passed 205: ok 11986 # correct SSSR count 205: ok 11987 # ring membership passed 205: ok 11988 # correct SSSR count 205: ok 11989 # ring membership passed 205: ok 11990 # correct SSSR count 205: ok 11991 # ring membership passed 205: ok 11992 # correct SSSR count 205: ok 11993 # ring membership passed 205: ok 11994 # correct SSSR count 205: ok 11995 # ring membership passed 205: ok 11996 # correct SSSR count 205: ok 11997 # ring membership passed 205: ok 11998 # correct SSSR count 205: ok 11999 # ring membership passed 205: ok 12000 # correct SSSR count 205: ok 12001 # ring membership passed 205: ok 12002 # correct SSSR count 205: ok 12003 # ring membership passed 205: ok 12004 # correct SSSR count 205: ok 12005 # ring membership passed 205: ok 12006 # correct SSSR count 205: ok 12007 # ring membership passed 205: ok 12008 # correct SSSR count 205: ok 12009 # ring membership passed 205: ok 12010 # correct SSSR count 205: ok 12011 # ring membership passed 205: ok 12012 # correct SSSR count 205: ok 12013 # ring membership passed 205: ok 12014 # correct SSSR count 205: ok 12015 # ring membership passed 205: ok 12016 # correct SSSR count 205: ok 12017 # ring membership passed 205: ok 12018 # correct SSSR count 205: ok 12019 # ring membership passed 205: ok 12020 # correct SSSR count 205: ok 12021 # ring membership passed 205: ok 12022 # correct SSSR count 205: ok 12023 # ring membership passed 205: ok 12024 # correct SSSR count 205: ok 12025 # ring membership passed 205: ok 12026 # correct SSSR count 205: ok 12027 # ring membership passed 205: ok 12028 # correct SSSR count 205: ok 12029 # ring membership passed 205: ok 12030 # correct SSSR count 205: ok 12031 # ring membership passed 205: ok 12032 # correct SSSR count 205: ok 12033 # ring membership passed 205: ok 12034 # correct ring bond data 205: ok 12035 # correct ring bond data 205: ok 12036 # correct ring bond data 205: ok 12037 # correct ring bond data 205: ok 12038 # correct ring bond data 205: ok 12039 # correct ring bond data 205: ok 12040 # correct ring bond data 205: ok 12041 # correct ring bond data 205: ok 12042 # correct ring bond data 205: ok 12043 # correct ring bond data 205: ok 12044 # correct ring bond data 205: ok 12045 # correct ring bond data 205: ok 12046 # correct ring bond data 205: ok 12047 # correct ring bond data 205: ok 12048 # correct ring bond data 205: ok 12049 # correct ring bond data 205: ok 12050 # correct ring bond data 205: ok 12051 # SSSR size matches reference 205: ok 12052 # correct SSSR count 205: ok 12053 # ring membership passed 205: ok 12054 # correct SSSR count 205: ok 12055 # ring membership passed 205: ok 12056 # correct SSSR count 205: ok 12057 # ring membership passed 205: ok 12058 # correct SSSR count 205: ok 12059 # ring membership passed 205: ok 12060 # correct SSSR count 205: ok 12061 # ring membership passed 205: ok 12062 # correct SSSR count 205: ok 12063 # ring membership passed 205: ok 12064 # correct SSSR count 205: ok 12065 # ring membership passed 205: ok 12066 # correct SSSR count 205: ok 12067 # ring membership passed 205: ok 12068 # correct SSSR count 205: ok 12069 # ring membership passed 205: ok 12070 # correct SSSR count 205: ok 12071 # ring membership passed 205: ok 12072 # correct SSSR count 205: ok 12073 # ring membership passed 205: ok 12074 # correct SSSR count 205: ok 12075 # ring membership passed 205: ok 12076 # correct SSSR count 205: ok 12077 # ring membership passed 205: ok 12078 # correct SSSR count 205: ok 12079 # ring membership passed 205: ok 12080 # correct SSSR count 205: ok 12081 # ring membership passed 205: ok 12082 # correct SSSR count 205: ok 12083 # ring membership passed 205: ok 12084 # correct SSSR count 205: ok 12085 # ring membership passed 205: ok 12086 # correct ring bond data 205: ok 12087 # correct ring bond data 205: ok 12088 # correct ring bond data 205: ok 12089 # correct ring bond data 205: ok 12090 # correct ring bond data 205: ok 12091 # correct ring bond data 205: ok 12092 # correct ring bond data 205: ok 12093 # correct ring bond data 205: ok 12094 # correct ring bond data 205: ok 12095 # correct ring bond data 205: ok 12096 # correct ring bond data 205: ok 12097 # correct ring bond data 205: ok 12098 # correct ring bond data 205: ok 12099 # correct ring bond data 205: ok 12100 # correct ring bond data 205: ok 12101 # correct ring bond data 205: ok 12102 # correct ring bond data 205: ok 12103 # correct ring bond data 205: ok 12104 # correct ring bond data 205: ok 12105 # correct ring bond data 205: ok 12106 # correct ring bond data 205: ok 12107 # correct ring bond data 205: ok 12108 # correct ring bond data 205: ok 12109 # correct ring bond data 205: ok 12110 # correct ring bond data 205: ok 12111 # correct ring bond data 205: ok 12112 # SSSR size matches reference 205: ok 12113 # correct SSSR count 205: ok 12114 # ring membership passed 205: ok 12115 # correct SSSR count 205: ok 12116 # ring membership passed 205: ok 12117 # correct SSSR count 205: ok 12118 # ring membership passed 205: ok 12119 # correct SSSR count 205: ok 12120 # ring membership passed 205: ok 12121 # correct SSSR count 205: ok 12122 # ring membership passed 205: ok 12123 # correct SSSR count 205: ok 12124 # ring membership passed 205: ok 12125 # correct SSSR count 205: ok 12126 # ring membership passed 205: ok 12127 # correct SSSR count 205: ok 12128 # ring membership passed 205: ok 12129 # correct SSSR count 205: ok 12130 # ring membership passed 205: ok 12131 # correct SSSR count 205: ok 12132 # ring membership passed 205: ok 12133 # correct SSSR count 205: ok 12134 # ring membership passed 205: ok 12135 # correct SSSR count 205: ok 12136 # ring membership passed 205: ok 12137 # correct SSSR count 205: ok 12138 # ring membership passed 205: ok 12139 # correct SSSR count 205: ok 12140 # ring membership passed 205: ok 12141 # correct SSSR count 205: ok 12142 # ring membership passed 205: ok 12143 # correct SSSR count 205: ok 12144 # ring membership passed 205: ok 12145 # correct SSSR count 205: ok 12146 # ring membership passed 205: ok 12147 # correct SSSR count 205: ok 12148 # ring membership passed 205: ok 12149 # correct SSSR count 205: ok 12150 # ring membership passed 205: ok 12151 # correct SSSR count 205: ok 12152 # ring membership passed 205: ok 12153 # correct SSSR count 205: ok 12154 # ring membership passed 205: ok 12155 # correct SSSR count 205: ok 12156 # ring membership passed 205: ok 12157 # correct SSSR count 205: ok 12158 # ring membership passed 205: ok 12159 # correct SSSR count 205: ok 12160 # ring membership passed 205: ok 12161 # correct ring bond data 205: ok 12162 # correct ring bond data 205: ok 12163 # correct ring bond data 205: ok 12164 # correct ring bond data 205: ok 12165 # correct ring bond data 205: ok 12166 # correct ring bond data 205: ok 12167 # correct ring bond data 205: ok 12168 # correct ring bond data 205: ok 12169 # correct ring bond data 205: ok 12170 # correct ring bond data 205: ok 12171 # correct ring bond data 205: ok 12172 # correct ring bond data 205: ok 12173 # correct ring bond data 205: ok 12174 # correct ring bond data 205: ok 12175 # correct ring bond data 205: ok 12176 # correct ring bond data 205: ok 12177 # correct ring bond data 205: ok 12178 # correct ring bond data 205: ok 12179 # correct ring bond data 205: ok 12180 # correct ring bond data 205: ok 12181 # correct ring bond data 205: ok 12182 # correct ring bond data 205: ok 12183 # correct ring bond data 205: ok 12184 # correct ring bond data 205: ok 12185 # correct ring bond data 205: ok 12186 # correct ring bond data 205: ok 12187 # correct ring bond data 205: ok 12188 # correct ring bond data 205: ok 12189 # SSSR size matches reference 205: ok 12190 # correct SSSR count 205: ok 12191 # ring membership passed 205: ok 12192 # correct SSSR count 205: ok 12193 # ring membership passed 205: ok 12194 # correct SSSR count 205: ok 12195 # ring membership passed 205: ok 12196 # correct SSSR count 205: ok 12197 # ring membership passed 205: ok 12198 # correct SSSR count 205: ok 12199 # ring membership passed 205: ok 12200 # correct SSSR count 205: ok 12201 # ring membership passed 205: ok 12202 # correct SSSR count 205: ok 12203 # ring membership passed 205: ok 12204 # correct SSSR count 205: ok 12205 # ring membership passed 205: ok 12206 # correct SSSR count 205: ok 12207 # ring membership passed 205: ok 12208 # correct SSSR count 205: ok 12209 # ring membership passed 205: ok 12210 # correct SSSR count 205: ok 12211 # ring membership passed 205: ok 12212 # correct SSSR count 205: ok 12213 # ring membership passed 205: ok 12214 # correct SSSR count 205: ok 12215 # ring membership passed 205: ok 12216 # correct SSSR count 205: ok 12217 # ring membership passed 205: ok 12218 # correct SSSR count 205: ok 12219 # ring membership passed 205: ok 12220 # correct SSSR count 205: ok 12221 # ring membership passed 205: ok 12222 # correct SSSR count 205: ok 12223 # ring membership passed 205: ok 12224 # correct SSSR count 205: ok 12225 # ring membership passed 205: ok 12226 # correct SSSR count 205: ok 12227 # ring membership passed 205: ok 12228 # correct SSSR count 205: ok 12229 # ring membership passed 205: ok 12230 # correct SSSR count 205: ok 12231 # ring membership passed 205: ok 12232 # correct SSSR count 205: ok 12233 # ring membership passed 205: ok 12234 # correct SSSR count 205: ok 12235 # ring membership passed 205: ok 12236 # correct SSSR count 205: ok 12237 # ring membership passed 205: ok 12238 # correct SSSR count 205: ok 12239 # ring membership passed 205: ok 12240 # correct SSSR count 205: ok 12241 # ring membership passed 205: ok 12242 # correct ring bond data 205: ok 12243 # correct ring bond data 205: ok 12244 # correct ring bond data 205: ok 12245 # correct ring bond data 205: ok 12246 # correct ring bond data 205: ok 12247 # correct ring bond data 205: ok 12248 # correct ring bond data 205: ok 12249 # correct ring bond data 205: ok 12250 # correct ring bond data 205: ok 12251 # SSSR size matches reference 205: ok 12252 # correct SSSR count 205: ok 12253 # ring membership passed 205: ok 12254 # correct SSSR count 205: ok 12255 # ring membership passed 205: ok 12256 # correct SSSR count 205: ok 12257 # ring membership passed 205: ok 12258 # correct SSSR count 205: ok 12259 # ring membership passed 205: ok 12260 # correct SSSR count 205: ok 12261 # ring membership passed 205: ok 12262 # correct SSSR count 205: ok 12263 # ring membership passed 205: ok 12264 # correct SSSR count 205: ok 12265 # ring membership passed 205: ok 12266 # correct SSSR count 205: ok 12267 # ring membership passed 205: ok 12268 # correct SSSR count 205: ok 12269 # ring membership passed 205: ok 12270 # correct ring bond data 205: ok 12271 # correct ring bond data 205: ok 12272 # correct ring bond data 205: ok 12273 # correct ring bond data 205: ok 12274 # correct ring bond data 205: ok 12275 # correct ring bond data 205: ok 12276 # correct ring bond data 205: ok 12277 # correct ring bond data 205: ok 12278 # correct ring bond data 205: ok 12279 # correct ring bond data 205: ok 12280 # correct ring bond data 205: ok 12281 # correct ring bond data 205: ok 12282 # correct ring bond data 205: ok 12283 # correct ring bond data 205: ok 12284 # correct ring bond data 205: ok 12285 # correct ring bond data 205: ok 12286 # correct ring bond data 205: ok 12287 # correct ring bond data 205: ok 12288 # correct ring bond data 205: ok 12289 # correct ring bond data 205: ok 12290 # correct ring bond data 205: ok 12291 # correct ring bond data 205: ok 12292 # SSSR size matches reference 205: ok 12293 # correct SSSR count 205: ok 12294 # ring membership passed 205: ok 12295 # correct SSSR count 205: ok 12296 # ring membership passed 205: ok 12297 # correct SSSR count 205: ok 12298 # ring membership passed 205: ok 12299 # correct SSSR count 205: ok 12300 # ring membership passed 205: ok 12301 # correct SSSR count 205: ok 12302 # ring membership passed 205: ok 12303 # correct SSSR count 205: ok 12304 # ring membership passed 205: ok 12305 # correct SSSR count 205: ok 12306 # ring membership passed 205: ok 12307 # correct SSSR count 205: ok 12308 # ring membership passed 205: ok 12309 # correct SSSR count 205: ok 12310 # ring membership passed 205: ok 12311 # correct SSSR count 205: ok 12312 # ring membership passed 205: ok 12313 # correct SSSR count 205: ok 12314 # ring membership passed 205: ok 12315 # correct SSSR count 205: ok 12316 # ring membership passed 205: ok 12317 # correct SSSR count 205: ok 12318 # ring membership passed 205: ok 12319 # correct SSSR count 205: ok 12320 # ring membership passed 205: ok 12321 # correct SSSR count 205: ok 12322 # ring membership passed 205: ok 12323 # correct SSSR count 205: ok 12324 # ring membership passed 205: ok 12325 # correct SSSR count 205: ok 12326 # ring membership passed 205: ok 12327 # correct SSSR count 205: ok 12328 # ring membership passed 205: ok 12329 # correct SSSR count 205: ok 12330 # ring membership passed 205: ok 12331 # correct SSSR count 205: ok 12332 # ring membership passed 205: ok 12333 # correct SSSR count 205: ok 12334 # ring membership passed 205: ok 12335 # correct ring bond data 205: ok 12336 # correct ring bond data 205: ok 12337 # correct ring bond data 205: ok 12338 # correct ring bond data 205: ok 12339 # correct ring bond data 205: ok 12340 # correct ring bond data 205: ok 12341 # correct ring bond data 205: ok 12342 # correct ring bond data 205: ok 12343 # correct ring bond data 205: ok 12344 # correct ring bond data 205: ok 12345 # correct ring bond data 205: ok 12346 # correct ring bond data 205: ok 12347 # correct ring bond data 205: ok 12348 # correct ring bond data 205: ok 12349 # correct ring bond data 205: ok 12350 # correct ring bond data 205: ok 12351 # correct ring bond data 205: ok 12352 # correct ring bond data 205: ok 12353 # correct ring bond data 205: ok 12354 # correct ring bond data 205: ok 12355 # correct ring bond data 205: ok 12356 # correct ring bond data 205: ok 12357 # correct ring bond data 205: ok 12358 # correct ring bond data 205: ok 12359 # correct ring bond data 205: ok 12360 # correct ring bond data 205: ok 12361 # SSSR size matches reference 205: ok 12362 # correct SSSR count 205: ok 12363 # ring membership passed 205: ok 12364 # correct SSSR count 205: ok 12365 # ring membership passed 205: ok 12366 # correct SSSR count 205: ok 12367 # ring membership passed 205: ok 12368 # correct SSSR count 205: ok 12369 # ring membership passed 205: ok 12370 # correct SSSR count 205: ok 12371 # ring membership passed 205: ok 12372 # correct SSSR count 205: ok 12373 # ring membership passed 205: ok 12374 # correct SSSR count 205: ok 12375 # ring membership passed 205: ok 12376 # correct SSSR count 205: ok 12377 # ring membership passed 205: ok 12378 # correct SSSR count 205: ok 12379 # ring membership passed 205: ok 12380 # correct SSSR count 205: ok 12381 # ring membership passed 205: ok 12382 # correct SSSR count 205: ok 12383 # ring membership passed 205: ok 12384 # correct SSSR count 205: ok 12385 # ring membership passed 205: ok 12386 # correct SSSR count 205: ok 12387 # ring membership passed 205: ok 12388 # correct SSSR count 205: ok 12389 # ring membership passed 205: ok 12390 # correct SSSR count 205: ok 12391 # ring membership passed 205: ok 12392 # correct SSSR count 205: ok 12393 # ring membership passed 205: ok 12394 # correct SSSR count 205: ok 12395 # ring membership passed 205: ok 12396 # correct SSSR count 205: ok 12397 # ring membership passed 205: ok 12398 # correct SSSR count 205: ok 12399 # ring membership passed 205: ok 12400 # correct SSSR count 205: ok 12401 # ring membership passed 205: ok 12402 # correct SSSR count 205: ok 12403 # ring membership passed 205: ok 12404 # correct SSSR count 205: ok 12405 # ring membership passed 205: ok 12406 # correct SSSR count 205: ok 12407 # ring membership passed 205: ok 12408 # correct SSSR count 205: ok 12409 # ring membership passed 205: ok 12410 # correct SSSR count 205: ok 12411 # ring membership passed 205: ok 12412 # correct ring bond data 205: ok 12413 # correct ring bond data 205: ok 12414 # correct ring bond data 205: ok 12415 # correct ring bond data 205: ok 12416 # correct ring bond data 205: ok 12417 # correct ring bond data 205: ok 12418 # correct ring bond data 205: ok 12419 # correct ring bond data 205: ok 12420 # correct ring bond data 205: ok 12421 # correct ring bond data 205: ok 12422 # correct ring bond data 205: ok 12423 # correct ring bond data 205: ok 12424 # correct ring bond data 205: ok 12425 # correct ring bond data 205: ok 12426 # correct ring bond data 205: ok 12427 # correct ring bond data 205: ok 12428 # correct ring bond data 205: ok 12429 # correct ring bond data 205: ok 12430 # correct ring bond data 205: ok 12431 # correct ring bond data 205: ok 12432 # correct ring bond data 205: ok 12433 # correct ring bond data 205: ok 12434 # correct ring bond data 205: ok 12435 # correct ring bond data 205: ok 12436 # correct ring bond data 205: ok 12437 # correct ring bond data 205: ok 12438 # correct ring bond data 205: ok 12439 # correct ring bond data 205: ok 12440 # correct ring bond data 205: ok 12441 # SSSR size matches reference 205: ok 12442 # correct SSSR count 205: ok 12443 # ring membership passed 205: ok 12444 # correct SSSR count 205: ok 12445 # ring membership passed 205: ok 12446 # correct SSSR count 205: ok 12447 # ring membership passed 205: ok 12448 # correct SSSR count 205: ok 12449 # ring membership passed 205: ok 12450 # correct SSSR count 205: ok 12451 # ring membership passed 205: ok 12452 # correct SSSR count 205: ok 12453 # ring membership passed 205: ok 12454 # correct SSSR count 205: ok 12455 # ring membership passed 205: ok 12456 # correct SSSR count 205: ok 12457 # ring membership passed 205: ok 12458 # correct SSSR count 205: ok 12459 # ring membership passed 205: ok 12460 # correct SSSR count 205: ok 12461 # ring membership passed 205: ok 12462 # correct SSSR count 205: ok 12463 # ring membership passed 205: ok 12464 # correct SSSR count 205: ok 12465 # ring membership passed 205: ok 12466 # correct SSSR count 205: ok 12467 # ring membership passed 205: ok 12468 # correct SSSR count 205: ok 12469 # ring membership passed 205: ok 12470 # correct SSSR count 205: ok 12471 # ring membership passed 205: ok 12472 # correct SSSR count 205: ok 12473 # ring membership passed 205: ok 12474 # correct SSSR count 205: ok 12475 # ring membership passed 205: ok 12476 # correct SSSR count 205: ok 12477 # ring membership passed 205: ok 12478 # correct SSSR count 205: ok 12479 # ring membership passed 205: ok 12480 # correct SSSR count 205: ok 12481 # ring membership passed 205: ok 12482 # correct SSSR count 205: ok 12483 # ring membership passed 205: ok 12484 # correct SSSR count 205: ok 12485 # ring membership passed 205: ok 12486 # correct SSSR count 205: ok 12487 # ring membership passed 205: ok 12488 # correct SSSR count 205: ok 12489 # ring membership passed 205: ok 12490 # correct SSSR count 205: ok 12491 # ring membership passed 205: ok 12492 # correct SSSR count 205: ok 12493 # ring membership passed 205: ok 12494 # correct SSSR count 205: ok 12495 # ring membership passed 205: ok 12496 # correct SSSR count 205: ok 12497 # ring membership passed 205: ok 12498 # correct ring bond data 205: ok 12499 # correct ring bond data 205: ok 12500 # correct ring bond data 205: ok 12501 # correct ring bond data 205: ok 12502 # correct ring bond data 205: ok 12503 # correct ring bond data 205: ok 12504 # correct ring bond data 205: ok 12505 # correct ring bond data 205: ok 12506 # correct ring bond data 205: ok 12507 # correct ring bond data 205: ok 12508 # correct ring bond data 205: ok 12509 # correct ring bond data 205: ok 12510 # correct ring bond data 205: ok 12511 # correct ring bond data 205: ok 12512 # correct ring bond data 205: ok 12513 # correct ring bond data 205: ok 12514 # correct ring bond data 205: ok 12515 # correct ring bond data 205: ok 12516 # correct ring bond data 205: ok 12517 # correct ring bond data 205: ok 12518 # correct ring bond data 205: ok 12519 # correct ring bond data 205: ok 12520 # correct ring bond data 205: ok 12521 # correct ring bond data 205: ok 12522 # SSSR size matches reference 205: ok 12523 # correct SSSR count 205: ok 12524 # ring membership passed 205: ok 12525 # correct SSSR count 205: ok 12526 # ring membership passed 205: ok 12527 # correct SSSR count 205: ok 12528 # ring membership passed 205: ok 12529 # correct SSSR count 205: ok 12530 # ring membership passed 205: ok 12531 # correct SSSR count 205: ok 12532 # ring membership passed 205: ok 12533 # correct SSSR count 205: ok 12534 # ring membership passed 205: ok 12535 # correct SSSR count 205: ok 12536 # ring membership passed 205: ok 12537 # correct SSSR count 205: ok 12538 # ring membership passed 205: ok 12539 # correct SSSR count 205: ok 12540 # ring membership passed 205: ok 12541 # correct SSSR count 205: ok 12542 # ring membership passed 205: ok 12543 # correct SSSR count 205: ok 12544 # ring membership passed 205: ok 12545 # correct SSSR count 205: ok 12546 # ring membership passed 205: ok 12547 # correct SSSR count 205: ok 12548 # ring membership passed 205: ok 12549 # correct SSSR count 205: ok 12550 # ring membership passed 205: ok 12551 # correct SSSR count 205: ok 12552 # ring membership passed 205: ok 12553 # correct SSSR count 205: ok 12554 # ring membership passed 205: ok 12555 # correct SSSR count 205: ok 12556 # ring membership passed 205: ok 12557 # correct SSSR count 205: ok 12558 # ring membership passed 205: ok 12559 # correct SSSR count 205: ok 12560 # ring membership passed 205: ok 12561 # correct SSSR count 205: ok 12562 # ring membership passed 205: ok 12563 # correct SSSR count 205: ok 12564 # ring membership passed 205: ok 12565 # correct SSSR count 205: ok 12566 # ring membership passed 205: ok 12567 # correct SSSR count 205: ok 12568 # ring membership passed 205: ok 12569 # correct ring bond data 205: ok 12570 # correct ring bond data 205: ok 12571 # correct ring bond data 205: ok 12572 # correct ring bond data 205: ok 12573 # correct ring bond data 205: ok 12574 # correct ring bond data 205: ok 12575 # correct ring bond data 205: ok 12576 # correct ring bond data 205: ok 12577 # correct ring bond data 205: ok 12578 # correct ring bond data 205: ok 12579 # correct ring bond data 205: ok 12580 # correct ring bond data 205: ok 12581 # correct ring bond data 205: ok 12582 # correct ring bond data 205: ok 12583 # correct ring bond data 205: ok 12584 # SSSR size matches reference 205: ok 12585 # correct SSSR count 205: ok 12586 # ring membership passed 205: ok 12587 # correct SSSR count 205: ok 12588 # ring membership passed 205: ok 12589 # correct SSSR count 205: ok 12590 # ring membership passed 205: ok 12591 # correct SSSR count 205: ok 12592 # ring membership passed 205: ok 12593 # correct SSSR count 205: ok 12594 # ring membership passed 205: ok 12595 # correct SSSR count 205: ok 12596 # ring membership passed 205: ok 12597 # correct SSSR count 205: ok 12598 # ring membership passed 205: ok 12599 # correct SSSR count 205: ok 12600 # ring membership passed 205: ok 12601 # correct SSSR count 205: ok 12602 # ring membership passed 205: ok 12603 # correct SSSR count 205: ok 12604 # ring membership passed 205: ok 12605 # correct SSSR count 205: ok 12606 # ring membership passed 205: ok 12607 # correct SSSR count 205: ok 12608 # ring membership passed 205: ok 12609 # correct SSSR count 205: ok 12610 # ring membership passed 205: ok 12611 # correct SSSR count 205: ok 12612 # ring membership passed 205: ok 12613 # correct SSSR count 205: ok 12614 # ring membership passed 205: ok 12615 # correct ring bond data 205: ok 12616 # correct ring bond data 205: ok 12617 # correct ring bond data 205: ok 12618 # correct ring bond data 205: ok 12619 # correct ring bond data 205: ok 12620 # correct ring bond data 205: ok 12621 # correct ring bond data 205: ok 12622 # correct ring bond data 205: ok 12623 # correct ring bond data 205: ok 12624 # correct ring bond data 205: ok 12625 # correct ring bond data 205: ok 12626 # correct ring bond data 205: ok 12627 # correct ring bond data 205: ok 12628 # correct ring bond data 205: ok 12629 # correct ring bond data 205: ok 12630 # SSSR size matches reference 205: ok 12631 # correct SSSR count 205: ok 12632 # ring membership passed 205: ok 12633 # correct SSSR count 205: ok 12634 # ring membership passed 205: ok 12635 # correct SSSR count 205: ok 12636 # ring membership passed 205: ok 12637 # correct SSSR count 205: ok 12638 # ring membership passed 205: ok 12639 # correct SSSR count 205: ok 12640 # ring membership passed 205: ok 12641 # correct SSSR count 205: ok 12642 # ring membership passed 205: ok 12643 # correct SSSR count 205: ok 12644 # ring membership passed 205: ok 12645 # correct SSSR count 205: ok 12646 # ring membership passed 205: ok 12647 # correct SSSR count 205: ok 12648 # ring membership passed 205: ok 12649 # correct SSSR count 205: ok 12650 # ring membership passed 205: ok 12651 # correct SSSR count 205: ok 12652 # ring membership passed 205: ok 12653 # correct SSSR count 205: ok 12654 # ring membership passed 205: ok 12655 # correct SSSR count 205: ok 12656 # ring membership passed 205: ok 12657 # correct SSSR count 205: ok 12658 # ring membership passed 205: ok 12659 # correct SSSR count 205: ok 12660 # ring membership passed 205: ok 12661 # correct ring bond data 205: ok 12662 # correct ring bond data 205: ok 12663 # correct ring bond data 205: ok 12664 # correct ring bond data 205: ok 12665 # correct ring bond data 205: ok 12666 # correct ring bond data 205: ok 12667 # correct ring bond data 205: ok 12668 # correct ring bond data 205: ok 12669 # correct ring bond data 205: ok 12670 # correct ring bond data 205: ok 12671 # correct ring bond data 205: ok 12672 # correct ring bond data 205: ok 12673 # correct ring bond data 205: ok 12674 # correct ring bond data 205: ok 12675 # correct ring bond data 205: ok 12676 # correct ring bond data 205: ok 12677 # correct ring bond data 205: ok 12678 # correct ring bond data 205: ok 12679 # SSSR size matches reference 205: ok 12680 # correct SSSR count 205: ok 12681 # ring membership passed 205: ok 12682 # correct SSSR count 205: ok 12683 # ring membership passed 205: ok 12684 # correct SSSR count 205: ok 12685 # ring membership passed 205: ok 12686 # correct SSSR count 205: ok 12687 # ring membership passed 205: ok 12688 # correct SSSR count 205: ok 12689 # ring membership passed 205: ok 12690 # correct SSSR count 205: ok 12691 # ring membership passed 205: ok 12692 # correct SSSR count 205: ok 12693 # ring membership passed 205: ok 12694 # correct SSSR count 205: ok 12695 # ring membership passed 205: ok 12696 # correct SSSR count 205: ok 12697 # ring membership passed 205: ok 12698 # correct SSSR count 205: ok 12699 # ring membership passed 205: ok 12700 # correct SSSR count 205: ok 12701 # ring membership passed 205: ok 12702 # correct SSSR count 205: ok 12703 # ring membership passed 205: ok 12704 # correct SSSR count 205: ok 12705 # ring membership passed 205: ok 12706 # correct SSSR count 205: ok 12707 # ring membership passed 205: ok 12708 # correct SSSR count 205: ok 12709 # ring membership passed 205: ok 12710 # correct SSSR count 205: ok 12711 # ring membership passed 205: ok 12712 # correct SSSR count 205: ok 12713 # ring membership passed 205: ok 12714 # correct ring bond data 205: ok 12715 # correct ring bond data 205: ok 12716 # correct ring bond data 205: ok 12717 # correct ring bond data 205: ok 12718 # correct ring bond data 205: ok 12719 # correct ring bond data 205: ok 12720 # correct ring bond data 205: ok 12721 # correct ring bond data 205: ok 12722 # correct ring bond data 205: ok 12723 # correct ring bond data 205: ok 12724 # correct ring bond data 205: ok 12725 # correct ring bond data 205: ok 12726 # correct ring bond data 205: ok 12727 # correct ring bond data 205: ok 12728 # SSSR size matches reference 205: ok 12729 # correct SSSR count 205: ok 12730 # ring membership passed 205: ok 12731 # correct SSSR count 205: ok 12732 # ring membership passed 205: ok 12733 # correct SSSR count 205: ok 12734 # ring membership passed 205: ok 12735 # correct SSSR count 205: ok 12736 # ring membership passed 205: ok 12737 # correct SSSR count 205: ok 12738 # ring membership passed 205: ok 12739 # correct SSSR count 205: ok 12740 # ring membership passed 205: ok 12741 # correct SSSR count 205: ok 12742 # ring membership passed 205: ok 12743 # correct SSSR count 205: ok 12744 # ring membership passed 205: ok 12745 # correct SSSR count 205: ok 12746 # ring membership passed 205: ok 12747 # correct SSSR count 205: ok 12748 # ring membership passed 205: ok 12749 # correct SSSR count 205: ok 12750 # ring membership passed 205: ok 12751 # correct SSSR count 205: ok 12752 # ring membership passed 205: ok 12753 # correct SSSR count 205: ok 12754 # ring membership passed 205: ok 12755 # correct SSSR count 205: ok 12756 # ring membership passed 205: ok 12757 # correct ring bond data 205: ok 12758 # correct ring bond data 205: ok 12759 # correct ring bond data 205: ok 12760 # correct ring bond data 205: ok 12761 # correct ring bond data 205: ok 12762 # correct ring bond data 205: ok 12763 # correct ring bond data 205: ok 12764 # correct ring bond data 205: ok 12765 # SSSR size matches reference 205: ok 12766 # correct SSSR count 205: ok 12767 # ring membership passed 205: ok 12768 # correct SSSR count 205: ok 12769 # ring membership passed 205: ok 12770 # correct SSSR count 205: ok 12771 # ring membership passed 205: ok 12772 # correct SSSR count 205: ok 12773 # ring membership passed 205: ok 12774 # correct SSSR count 205: ok 12775 # ring membership passed 205: ok 12776 # correct SSSR count 205: ok 12777 # ring membership passed 205: ok 12778 # correct SSSR count 205: ok 12779 # ring membership passed 205: ok 12780 # correct SSSR count 205: ok 12781 # ring membership passed 205: ok 12782 # correct ring bond data 205: ok 12783 # correct ring bond data 205: ok 12784 # correct ring bond data 205: ok 12785 # correct ring bond data 205: ok 12786 # correct ring bond data 205: ok 12787 # correct ring bond data 205: ok 12788 # correct ring bond data 205: ok 12789 # correct ring bond data 205: ok 12790 # correct ring bond data 205: ok 12791 # correct ring bond data 205: ok 12792 # SSSR size matches reference 205: ok 12793 # correct SSSR count 205: ok 12794 # ring membership passed 205: ok 12795 # correct SSSR count 205: ok 12796 # ring membership passed 205: ok 12797 # correct SSSR count 205: ok 12798 # ring membership passed 205: ok 12799 # correct SSSR count 205: ok 12800 # ring membership passed 205: ok 12801 # correct SSSR count 205: ok 12802 # ring membership passed 205: ok 12803 # correct SSSR count 205: ok 12804 # ring membership passed 205: ok 12805 # correct SSSR count 205: ok 12806 # ring membership passed 205: ok 12807 # correct SSSR count 205: ok 12808 # ring membership passed 205: ok 12809 # correct SSSR count 205: ok 12810 # ring membership passed 205: ok 12811 # correct SSSR count 205: ok 12812 # ring membership passed 205: ok 12813 # correct ring bond data 205: ok 12814 # correct ring bond data 205: ok 12815 # correct ring bond data 205: ok 12816 # correct ring bond data 205: ok 12817 # correct ring bond data 205: ok 12818 # correct ring bond data 205: ok 12819 # correct ring bond data 205: ok 12820 # correct ring bond data 205: ok 12821 # correct ring bond data 205: ok 12822 # correct ring bond data 205: ok 12823 # correct ring bond data 205: ok 12824 # correct ring bond data 205: ok 12825 # correct ring bond data 205: ok 12826 # SSSR size matches reference 205: ok 12827 # correct SSSR count 205: ok 12828 # ring membership passed 205: ok 12829 # correct SSSR count 205: ok 12830 # ring membership passed 205: ok 12831 # correct SSSR count 205: ok 12832 # ring membership passed 205: ok 12833 # correct SSSR count 205: ok 12834 # ring membership passed 205: ok 12835 # correct SSSR count 205: ok 12836 # ring membership passed 205: ok 12837 # correct SSSR count 205: ok 12838 # ring membership passed 205: ok 12839 # correct SSSR count 205: ok 12840 # ring membership passed 205: ok 12841 # correct SSSR count 205: ok 12842 # ring membership passed 205: ok 12843 # correct SSSR count 205: ok 12844 # ring membership passed 205: ok 12845 # correct SSSR count 205: ok 12846 # ring membership passed 205: ok 12847 # correct SSSR count 205: ok 12848 # ring membership passed 205: ok 12849 # correct SSSR count 205: ok 12850 # ring membership passed 205: ok 12851 # correct SSSR count 205: ok 12852 # ring membership passed 205: ok 12853 # correct ring bond data 205: ok 12854 # correct ring bond data 205: ok 12855 # correct ring bond data 205: ok 12856 # correct ring bond data 205: ok 12857 # correct ring bond data 205: ok 12858 # correct ring bond data 205: ok 12859 # correct ring bond data 205: ok 12860 # correct ring bond data 205: ok 12861 # correct ring bond data 205: ok 12862 # SSSR size matches reference 205: ok 12863 # correct SSSR count 205: ok 12864 # ring membership passed 205: ok 12865 # correct SSSR count 205: ok 12866 # ring membership passed 205: ok 12867 # correct SSSR count 205: ok 12868 # ring membership passed 205: ok 12869 # correct SSSR count 205: ok 12870 # ring membership passed 205: ok 12871 # correct SSSR count 205: ok 12872 # ring membership passed 205: ok 12873 # correct SSSR count 205: ok 12874 # ring membership passed 205: ok 12875 # correct SSSR count 205: ok 12876 # ring membership passed 205: ok 12877 # correct SSSR count 205: ok 12878 # ring membership passed 205: ok 12879 # correct SSSR count 205: ok 12880 # ring membership passed 205: ok 12881 # correct ring bond data 205: ok 12882 # correct ring bond data 205: ok 12883 # correct ring bond data 205: ok 12884 # correct ring bond data 205: ok 12885 # correct ring bond data 205: ok 12886 # correct ring bond data 205: ok 12887 # correct ring bond data 205: ok 12888 # SSSR size matches reference 205: ok 12889 # correct SSSR count 205: ok 12890 # ring membership passed 205: ok 12891 # correct SSSR count 205: ok 12892 # ring membership passed 205: ok 12893 # correct SSSR count 205: ok 12894 # ring membership passed 205: ok 12895 # correct SSSR count 205: ok 12896 # ring membership passed 205: ok 12897 # correct SSSR count 205: ok 12898 # ring membership passed 205: ok 12899 # correct SSSR count 205: ok 12900 # ring membership passed 205: ok 12901 # correct SSSR count 205: ok 12902 # ring membership passed 205: ok 12903 # correct SSSR count 205: ok 12904 # ring membership passed 205: ok 12905 # correct ring bond data 205: ok 12906 # correct ring bond data 205: ok 12907 # correct ring bond data 205: ok 12908 # correct ring bond data 205: ok 12909 # correct ring bond data 205: ok 12910 # correct ring bond data 205: ok 12911 # correct ring bond data 205: ok 12912 # correct ring bond data 205: ok 12913 # correct ring bond data 205: ok 12914 # SSSR size matches reference 205: ok 12915 # correct SSSR count 205: ok 12916 # ring membership passed 205: ok 12917 # correct SSSR count 205: ok 12918 # ring membership passed 205: ok 12919 # correct SSSR count 205: ok 12920 # ring membership passed 205: ok 12921 # correct SSSR count 205: ok 12922 # ring membership passed 205: ok 12923 # correct SSSR count 205: ok 12924 # ring membership passed 205: ok 12925 # correct SSSR count 205: ok 12926 # ring membership passed 205: ok 12927 # correct SSSR count 205: ok 12928 # ring membership passed 205: ok 12929 # correct SSSR count 205: ok 12930 # ring membership passed 205: ok 12931 # correct SSSR count 205: ok 12932 # ring membership passed 205: ok 12933 # correct SSSR count 205: ok 12934 # ring membership passed 205: ok 12935 # correct ring bond data 205: ok 12936 # correct ring bond data 205: ok 12937 # correct ring bond data 205: ok 12938 # correct ring bond data 205: ok 12939 # correct ring bond data 205: ok 12940 # correct ring bond data 205: ok 12941 # correct ring bond data 205: ok 12942 # correct ring bond data 205: ok 12943 # correct ring bond data 205: ok 12944 # correct ring bond data 205: ok 12945 # correct ring bond data 205: ok 12946 # correct ring bond data 205: ok 12947 # SSSR size matches reference 205: ok 12948 # correct SSSR count 205: ok 12949 # ring membership passed 205: ok 12950 # correct SSSR count 205: ok 12951 # ring membership passed 205: ok 12952 # correct SSSR count 205: ok 12953 # ring membership passed 205: ok 12954 # correct SSSR count 205: ok 12955 # ring membership passed 205: ok 12956 # correct SSSR count 205: ok 12957 # ring membership passed 205: ok 12958 # correct SSSR count 205: ok 12959 # ring membership passed 205: ok 12960 # correct SSSR count 205: ok 12961 # ring membership passed 205: ok 12962 # correct SSSR count 205: ok 12963 # ring membership passed 205: ok 12964 # correct SSSR count 205: ok 12965 # ring membership passed 205: ok 12966 # correct SSSR count 205: ok 12967 # ring membership passed 205: ok 12968 # correct SSSR count 205: ok 12969 # ring membership passed 205: ok 12970 # correct SSSR count 205: ok 12971 # ring membership passed 205: ok 12972 # correct SSSR count 205: ok 12973 # ring membership passed 205: ok 12974 # correct ring bond data 205: ok 12975 # correct ring bond data 205: ok 12976 # correct ring bond data 205: ok 12977 # correct ring bond data 205: ok 12978 # correct ring bond data 205: ok 12979 # correct ring bond data 205: ok 12980 # correct ring bond data 205: ok 12981 # correct ring bond data 205: ok 12982 # correct ring bond data 205: ok 12983 # correct ring bond data 205: ok 12984 # correct ring bond data 205: ok 12985 # correct ring bond data 205: ok 12986 # correct ring bond data 205: ok 12987 # correct ring bond data 205: ok 12988 # correct ring bond data 205: ok 12989 # correct ring bond data 205: ok 12990 # correct ring bond data 205: ok 12991 # correct ring bond data 205: ok 12992 # correct ring bond data 205: ok 12993 # correct ring bond data 205: ok 12994 # correct ring bond data 205: ok 12995 # correct ring bond data 205: ok 12996 # correct ring bond data 205: ok 12997 # SSSR size matches reference 205: ok 12998 # correct SSSR count 205: ok 12999 # ring membership passed 205: ok 13000 # correct SSSR count 205: ok 13001 # ring membership passed 205: ok 13002 # correct SSSR count 205: ok 13003 # ring membership passed 205: ok 13004 # correct SSSR count 205: ok 13005 # ring membership passed 205: ok 13006 # correct SSSR count 205: ok 13007 # ring membership passed 205: ok 13008 # correct SSSR count 205: ok 13009 # ring membership passed 205: ok 13010 # correct SSSR count 205: ok 13011 # ring membership passed 205: ok 13012 # correct SSSR count 205: ok 13013 # ring membership passed 205: ok 13014 # correct SSSR count 205: ok 13015 # ring membership passed 205: ok 13016 # correct SSSR count 205: ok 13017 # ring membership passed 205: ok 13018 # correct SSSR count 205: ok 13019 # ring membership passed 205: ok 13020 # correct SSSR count 205: ok 13021 # ring membership passed 205: ok 13022 # correct SSSR count 205: ok 13023 # ring membership passed 205: ok 13024 # correct SSSR count 205: ok 13025 # ring membership passed 205: ok 13026 # correct SSSR count 205: ok 13027 # ring membership passed 205: ok 13028 # correct SSSR count 205: ok 13029 # ring membership passed 205: ok 13030 # correct SSSR count 205: ok 13031 # ring membership passed 205: ok 13032 # correct SSSR count 205: ok 13033 # ring membership passed 205: ok 13034 # correct SSSR count 205: ok 13035 # ring membership passed 205: ok 13036 # correct SSSR count 205: ok 13037 # ring membership passed 205: ok 13038 # correct SSSR count 205: ok 13039 # ring membership passed 205: ok 13040 # correct ring bond data 205: ok 13041 # correct ring bond data 205: ok 13042 # correct ring bond data 205: ok 13043 # correct ring bond data 205: ok 13044 # correct ring bond data 205: ok 13045 # correct ring bond data 205: ok 13046 # correct ring bond data 205: ok 13047 # correct ring bond data 205: ok 13048 # correct ring bond data 205: ok 13049 # correct ring bond data 205: ok 13050 # correct ring bond data 205: ok 13051 # correct ring bond data 205: ok 13052 # SSSR size matches reference 205: ok 13053 # correct SSSR count 205: ok 13054 # ring membership passed 205: ok 13055 # correct SSSR count 205: ok 13056 # ring membership passed 205: ok 13057 # correct SSSR count 205: ok 13058 # ring membership passed 205: ok 13059 # correct SSSR count 205: ok 13060 # ring membership passed 205: ok 13061 # correct SSSR count 205: ok 13062 # ring membership passed 205: ok 13063 # correct SSSR count 205: ok 13064 # ring membership passed 205: ok 13065 # correct SSSR count 205: ok 13066 # ring membership passed 205: ok 13067 # correct SSSR count 205: ok 13068 # ring membership passed 205: ok 13069 # correct SSSR count 205: ok 13070 # ring membership passed 205: ok 13071 # correct SSSR count 205: ok 13072 # ring membership passed 205: ok 13073 # correct SSSR count 205: ok 13074 # ring membership passed 205: ok 13075 # correct SSSR count 205: ok 13076 # ring membership passed 205: ok 13077 # correct ring bond data 205: ok 13078 # correct ring bond data 205: ok 13079 # correct ring bond data 205: ok 13080 # correct ring bond data 205: ok 13081 # correct ring bond data 205: ok 13082 # correct ring bond data 205: ok 13083 # correct ring bond data 205: ok 13084 # correct ring bond data 205: ok 13085 # correct ring bond data 205: ok 13086 # correct ring bond data 205: ok 13087 # correct ring bond data 205: ok 13088 # correct ring bond data 205: ok 13089 # correct ring bond data 205: ok 13090 # correct ring bond data 205: ok 13091 # correct ring bond data 205: ok 13092 # correct ring bond data 205: ok 13093 # correct ring bond data 205: ok 13094 # correct ring bond data 205: ok 13095 # correct ring bond data 205: ok 13096 # correct ring bond data 205: ok 13097 # correct ring bond data 205: ok 13098 # correct ring bond data 205: ok 13099 # SSSR size matches reference 205: ok 13100 # correct SSSR count 205: ok 13101 # ring membership passed 205: ok 13102 # correct SSSR count 205: ok 13103 # ring membership passed 205: ok 13104 # correct SSSR count 205: ok 13105 # ring membership passed 205: ok 13106 # correct SSSR count 205: ok 13107 # ring membership passed 205: ok 13108 # correct SSSR count 205: ok 13109 # ring membership passed 205: ok 13110 # correct SSSR count 205: ok 13111 # ring membership passed 205: ok 13112 # correct SSSR count 205: ok 13113 # ring membership passed 205: ok 13114 # correct SSSR count 205: ok 13115 # ring membership passed 205: ok 13116 # correct SSSR count 205: ok 13117 # ring membership passed 205: ok 13118 # correct SSSR count 205: ok 13119 # ring membership passed 205: ok 13120 # correct SSSR count 205: ok 13121 # ring membership passed 205: ok 13122 # correct SSSR count 205: ok 13123 # ring membership passed 205: ok 13124 # correct SSSR count 205: ok 13125 # ring membership passed 205: ok 13126 # correct SSSR count 205: ok 13127 # ring membership passed 205: ok 13128 # correct SSSR count 205: ok 13129 # ring membership passed 205: ok 13130 # correct SSSR count 205: ok 13131 # ring membership passed 205: ok 13132 # correct SSSR count 205: ok 13133 # ring membership passed 205: ok 13134 # correct SSSR count 205: ok 13135 # ring membership passed 205: ok 13136 # correct SSSR count 205: ok 13137 # ring membership passed 205: ok 13138 # correct ring bond data 205: ok 13139 # correct ring bond data 205: ok 13140 # correct ring bond data 205: ok 13141 # correct ring bond data 205: ok 13142 # correct ring bond data 205: ok 13143 # correct ring bond data 205: ok 13144 # correct ring bond data 205: ok 13145 # correct ring bond data 205: ok 13146 # correct ring bond data 205: ok 13147 # correct ring bond data 205: ok 13148 # SSSR size matches reference 205: ok 13149 # correct SSSR count 205: ok 13150 # ring membership passed 205: ok 13151 # correct SSSR count 205: ok 13152 # ring membership passed 205: ok 13153 # correct SSSR count 205: ok 13154 # ring membership passed 205: ok 13155 # correct SSSR count 205: ok 13156 # ring membership passed 205: ok 13157 # correct SSSR count 205: ok 13158 # ring membership passed 205: ok 13159 # correct SSSR count 205: ok 13160 # ring membership passed 205: ok 13161 # correct SSSR count 205: ok 13162 # ring membership passed 205: ok 13163 # correct SSSR count 205: ok 13164 # ring membership passed 205: ok 13165 # correct SSSR count 205: ok 13166 # ring membership passed 205: ok 13167 # correct SSSR count 205: ok 13168 # ring membership passed 205: ok 13169 # correct ring bond data 205: ok 13170 # correct ring bond data 205: ok 13171 # correct ring bond data 205: ok 13172 # correct ring bond data 205: ok 13173 # correct ring bond data 205: ok 13174 # correct ring bond data 205: ok 13175 # correct ring bond data 205: ok 13176 # correct ring bond data 205: ok 13177 # correct ring bond data 205: ok 13178 # correct ring bond data 205: ok 13179 # correct ring bond data 205: ok 13180 # correct ring bond data 205: ok 13181 # correct ring bond data 205: ok 13182 # correct ring bond data 205: ok 13183 # correct ring bond data 205: ok 13184 # correct ring bond data 205: ok 13185 # correct ring bond data 205: ok 13186 # correct ring bond data 205: ok 13187 # correct ring bond data 205: ok 13188 # correct ring bond data 205: ok 13189 # correct ring bond data 205: ok 13190 # correct ring bond data 205: ok 13191 # correct ring bond data 205: ok 13192 # correct ring bond data 205: ok 13193 # correct ring bond data 205: ok 13194 # correct ring bond data 205: ok 13195 # correct ring bond data 205: ok 13196 # correct ring bond data 205: ok 13197 # correct ring bond data 205: ok 13198 # correct ring bond data 205: ok 13199 # correct ring bond data 205: ok 13200 # correct ring bond data 205: ok 13201 # correct ring bond data 205: ok 13202 # correct ring bond data 205: ok 13203 # correct ring bond data 205: ok 13204 # correct ring bond data 205: ok 13205 # correct ring bond data 205: ok 13206 # correct ring bond data 205: ok 13207 # correct ring bond data 205: ok 13208 # correct ring bond data 205: ok 13209 # correct ring bond data 205: ok 13210 # correct ring bond data 205: ok 13211 # correct ring bond data 205: ok 13212 # correct ring bond data 205: ok 13213 # correct ring bond data 205: ok 13214 # correct ring bond data 205: ok 13215 # correct ring bond data 205: ok 13216 # correct ring bond data 205: ok 13217 # correct ring bond data 205: ok 13218 # correct ring bond data 205: ok 13219 # correct ring bond data 205: ok 13220 # correct ring bond data 205: ok 13221 # correct ring bond data 205: ok 13222 # correct ring bond data 205: ok 13223 # correct ring bond data 205: ok 13224 # correct ring bond data 205: ok 13225 # SSSR size matches reference 205: ok 13226 # correct SSSR count 205: ok 13227 # ring membership passed 205: ok 13228 # correct SSSR count 205: ok 13229 # ring membership passed 205: ok 13230 # correct SSSR count 205: ok 13231 # ring membership passed 205: ok 13232 # correct SSSR count 205: ok 13233 # ring membership passed 205: ok 13234 # correct SSSR count 205: ok 13235 # ring membership passed 205: ok 13236 # correct SSSR count 205: ok 13237 # ring membership passed 205: ok 13238 # correct SSSR count 205: ok 13239 # ring membership passed 205: ok 13240 # correct SSSR count 205: ok 13241 # ring membership passed 205: ok 13242 # correct SSSR count 205: ok 13243 # ring membership passed 205: ok 13244 # correct SSSR count 205: ok 13245 # ring membership passed 205: ok 13246 # correct SSSR count 205: ok 13247 # ring membership passed 205: ok 13248 # correct SSSR count 205: ok 13249 # ring membership passed 205: ok 13250 # correct SSSR count 205: ok 13251 # ring membership passed 205: ok 13252 # correct SSSR count 205: ok 13253 # ring membership passed 205: ok 13254 # correct SSSR count 205: ok 13255 # ring membership passed 205: ok 13256 # correct SSSR count 205: ok 13257 # ring membership passed 205: ok 13258 # correct SSSR count 205: ok 13259 # ring membership passed 205: ok 13260 # correct SSSR count 205: ok 13261 # ring membership passed 205: ok 13262 # correct SSSR count 205: ok 13263 # ring membership passed 205: ok 13264 # correct SSSR count 205: ok 13265 # ring membership passed 205: ok 13266 # correct SSSR count 205: ok 13267 # ring membership passed 205: ok 13268 # correct SSSR count 205: ok 13269 # ring membership passed 205: ok 13270 # correct SSSR count 205: ok 13271 # ring membership passed 205: ok 13272 # correct SSSR count 205: ok 13273 # ring membership passed 205: ok 13274 # correct SSSR count 205: ok 13275 # ring membership passed 205: ok 13276 # correct SSSR count 205: ok 13277 # ring membership passed 205: ok 13278 # correct SSSR count 205: ok 13279 # ring membership passed 205: ok 13280 # correct SSSR count 205: ok 13281 # ring membership passed 205: ok 13282 # correct SSSR count 205: ok 13283 # ring membership passed 205: ok 13284 # correct SSSR count 205: ok 13285 # ring membership passed 205: ok 13286 # correct SSSR count 205: ok 13287 # ring membership passed 205: ok 13288 # correct SSSR count 205: ok 13289 # ring membership passed 205: ok 13290 # correct SSSR count 205: ok 13291 # ring membership passed 205: ok 13292 # correct SSSR count 205: ok 13293 # ring membership passed 205: ok 13294 # correct SSSR count 205: ok 13295 # ring membership passed 205: ok 13296 # correct SSSR count 205: ok 13297 # ring membership passed 205: ok 13298 # correct SSSR count 205: ok 13299 # ring membership passed 205: ok 13300 # correct SSSR count 205: ok 13301 # ring membership passed 205: ok 13302 # correct SSSR count 205: ok 13303 # ring membership passed 205: ok 13304 # correct SSSR count 205: ok 13305 # ring membership passed 205: ok 13306 # correct SSSR count 205: ok 13307 # ring membership passed 205: ok 13308 # correct SSSR count 205: ok 13309 # ring membership passed 205: ok 13310 # correct SSSR count 205: ok 13311 # ring membership passed 205: ok 13312 # correct SSSR count 205: ok 13313 # ring membership passed 205: ok 13314 # correct SSSR count 205: ok 13315 # ring membership passed 205: ok 13316 # correct SSSR count 205: ok 13317 # ring membership passed 205: ok 13318 # correct SSSR count 205: ok 13319 # ring membership passed 205: ok 13320 # correct SSSR count 205: ok 13321 # ring membership passed 205: ok 13322 # correct SSSR count 205: ok 13323 # ring membership passed 205: ok 13324 # correct SSSR count 205: ok 13325 # ring membership passed 205: ok 13326 # correct SSSR count 205: ok 13327 # ring membership passed 205: ok 13328 # correct ring bond data 205: ok 13329 # correct ring bond data 205: ok 13330 # correct ring bond data 205: ok 13331 # correct ring bond data 205: ok 13332 # correct ring bond data 205: ok 13333 # correct ring bond data 205: ok 13334 # correct ring bond data 205: ok 13335 # correct ring bond data 205: ok 13336 # correct ring bond data 205: ok 13337 # correct ring bond data 205: ok 13338 # SSSR size matches reference 205: ok 13339 # correct SSSR count 205: ok 13340 # ring membership passed 205: ok 13341 # correct SSSR count 205: ok 13342 # ring membership passed 205: ok 13343 # correct SSSR count 205: ok 13344 # ring membership passed 205: ok 13345 # correct SSSR count 205: ok 13346 # ring membership passed 205: ok 13347 # correct SSSR count 205: ok 13348 # ring membership passed 205: ok 13349 # correct SSSR count 205: ok 13350 # ring membership passed 205: ok 13351 # correct SSSR count 205: ok 13352 # ring membership passed 205: ok 13353 # correct SSSR count 205: ok 13354 # ring membership passed 205: ok 13355 # correct SSSR count 205: ok 13356 # ring membership passed 205: ok 13357 # correct SSSR count 205: ok 13358 # ring membership passed 205: ok 13359 # correct ring bond data 205: ok 13360 # correct ring bond data 205: ok 13361 # correct ring bond data 205: ok 13362 # correct ring bond data 205: ok 13363 # correct ring bond data 205: ok 13364 # correct ring bond data 205: ok 13365 # correct ring bond data 205: ok 13366 # correct ring bond data 205: ok 13367 # correct ring bond data 205: ok 13368 # correct ring bond data 205: ok 13369 # correct ring bond data 205: ok 13370 # correct ring bond data 205: ok 13371 # correct ring bond data 205: ok 13372 # correct ring bond data 205: ok 13373 # correct ring bond data 205: ok 13374 # correct ring bond data 205: ok 13375 # correct ring bond data 205: ok 13376 # correct ring bond data 205: ok 13377 # correct ring bond data 205: ok 13378 # correct ring bond data 205: ok 13379 # correct ring bond data 205: ok 13380 # correct ring bond data 205: ok 13381 # correct ring bond data 205: ok 13382 # correct ring bond data 205: ok 13383 # correct ring bond data 205: ok 13384 # correct ring bond data 205: ok 13385 # correct ring bond data 205: ok 13386 # correct ring bond data 205: ok 13387 # correct ring bond data 205: ok 13388 # correct ring bond data 205: ok 13389 # correct ring bond data 205: ok 13390 # correct ring bond data 205: ok 13391 # correct ring bond data 205: ok 13392 # correct ring bond data 205: ok 13393 # correct ring bond data 205: ok 13394 # correct ring bond data 205: ok 13395 # correct ring bond data 205: ok 13396 # correct ring bond data 205: ok 13397 # correct ring bond data 205: ok 13398 # correct ring bond data 205: ok 13399 # correct ring bond data 205: ok 13400 # correct ring bond data 205: ok 13401 # correct ring bond data 205: ok 13402 # correct ring bond data 205: ok 13403 # SSSR size matches reference 205: ok 13404 # correct SSSR count 205: ok 13405 # ring membership passed 205: ok 13406 # correct SSSR count 205: ok 13407 # ring membership passed 205: ok 13408 # correct SSSR count 205: ok 13409 # ring membership passed 205: ok 13410 # correct SSSR count 205: ok 13411 # ring membership passed 205: ok 13412 # correct SSSR count 205: ok 13413 # ring membership passed 205: ok 13414 # correct SSSR count 205: ok 13415 # ring membership passed 205: ok 13416 # correct SSSR count 205: ok 13417 # ring membership passed 205: ok 13418 # correct SSSR count 205: ok 13419 # ring membership passed 205: ok 13420 # correct SSSR count 205: ok 13421 # ring membership passed 205: ok 13422 # correct SSSR count 205: ok 13423 # ring membership passed 205: ok 13424 # correct SSSR count 205: ok 13425 # ring membership passed 205: ok 13426 # correct SSSR count 205: ok 13427 # ring membership passed 205: ok 13428 # correct SSSR count 205: ok 13429 # ring membership passed 205: ok 13430 # correct SSSR count 205: ok 13431 # ring membership passed 205: ok 13432 # correct SSSR count 205: ok 13433 # ring membership passed 205: ok 13434 # correct SSSR count 205: ok 13435 # ring membership passed 205: ok 13436 # correct SSSR count 205: ok 13437 # ring membership passed 205: ok 13438 # correct SSSR count 205: ok 13439 # ring membership passed 205: ok 13440 # correct SSSR count 205: ok 13441 # ring membership passed 205: ok 13442 # correct SSSR count 205: ok 13443 # ring membership passed 205: ok 13444 # correct SSSR count 205: ok 13445 # ring membership passed 205: ok 13446 # correct SSSR count 205: ok 13447 # ring membership passed 205: ok 13448 # correct SSSR count 205: ok 13449 # ring membership passed 205: ok 13450 # correct SSSR count 205: ok 13451 # ring membership passed 205: ok 13452 # correct SSSR count 205: ok 13453 # ring membership passed 205: ok 13454 # correct SSSR count 205: ok 13455 # ring membership passed 205: ok 13456 # correct SSSR count 205: ok 13457 # ring membership passed 205: ok 13458 # correct SSSR count 205: ok 13459 # ring membership passed 205: ok 13460 # correct SSSR count 205: ok 13461 # ring membership passed 205: ok 13462 # correct SSSR count 205: ok 13463 # ring membership passed 205: ok 13464 # correct SSSR count 205: ok 13465 # ring membership passed 205: ok 13466 # correct SSSR count 205: ok 13467 # ring membership passed 205: ok 13468 # correct SSSR count 205: ok 13469 # ring membership passed 205: ok 13470 # correct SSSR count 205: ok 13471 # ring membership passed 205: ok 13472 # correct SSSR count 205: ok 13473 # ring membership passed 205: ok 13474 # correct SSSR count 205: ok 13475 # ring membership passed 205: ok 13476 # correct SSSR count 205: ok 13477 # ring membership passed 205: ok 13478 # correct SSSR count 205: ok 13479 # ring membership passed 205: ok 13480 # correct SSSR count 205: ok 13481 # ring membership passed 205: ok 13482 # correct SSSR count 205: ok 13483 # ring membership passed 205: ok 13484 # correct SSSR count 205: ok 13485 # ring membership passed 205: ok 13486 # correct ring bond data 205: ok 13487 # correct ring bond data 205: ok 13488 # correct ring bond data 205: ok 13489 # correct ring bond data 205: ok 13490 # correct ring bond data 205: ok 13491 # correct ring bond data 205: ok 13492 # correct ring bond data 205: ok 13493 # correct ring bond data 205: ok 13494 # correct ring bond data 205: ok 13495 # correct ring bond data 205: ok 13496 # correct ring bond data 205: ok 13497 # correct ring bond data 205: ok 13498 # correct ring bond data 205: ok 13499 # correct ring bond data 205: ok 13500 # correct ring bond data 205: ok 13501 # correct ring bond data 205: ok 13502 # correct ring bond data 205: ok 13503 # correct ring bond data 205: ok 13504 # correct ring bond data 205: ok 13505 # correct ring bond data 205: ok 13506 # correct ring bond data 205: ok 13507 # correct ring bond data 205: ok 13508 # correct ring bond data 205: ok 13509 # correct ring bond data 205: ok 13510 # correct ring bond data 205: ok 13511 # correct ring bond data 205: ok 13512 # correct ring bond data 205: ok 13513 # correct ring bond data 205: ok 13514 # correct ring bond data 205: ok 13515 # correct ring bond data 205: ok 13516 # correct ring bond data 205: ok 13517 # correct ring bond data 205: ok 13518 # correct ring bond data 205: ok 13519 # correct ring bond data 205: ok 13520 # correct ring bond data 205: ok 13521 # correct ring bond data 205: ok 13522 # correct ring bond data 205: ok 13523 # correct ring bond data 205: ok 13524 # SSSR size matches reference 205: ok 13525 # correct SSSR count 205: ok 13526 # ring membership passed 205: ok 13527 # correct SSSR count 205: ok 13528 # ring membership passed 205: ok 13529 # correct SSSR count 205: ok 13530 # ring membership passed 205: ok 13531 # correct SSSR count 205: ok 13532 # ring membership passed 205: ok 13533 # correct SSSR count 205: ok 13534 # ring membership passed 205: ok 13535 # correct SSSR count 205: ok 13536 # ring membership passed 205: ok 13537 # correct SSSR count 205: ok 13538 # ring membership passed 205: ok 13539 # correct SSSR count 205: ok 13540 # ring membership passed 205: ok 13541 # correct SSSR count 205: ok 13542 # ring membership passed 205: ok 13543 # correct SSSR count 205: ok 13544 # ring membership passed 205: ok 13545 # correct SSSR count 205: ok 13546 # ring membership passed 205: ok 13547 # correct SSSR count 205: ok 13548 # ring membership passed 205: ok 13549 # correct SSSR count 205: ok 13550 # ring membership passed 205: ok 13551 # correct SSSR count 205: ok 13552 # ring membership passed 205: ok 13553 # correct SSSR count 205: ok 13554 # ring membership passed 205: ok 13555 # correct SSSR count 205: ok 13556 # ring membership passed 205: ok 13557 # correct SSSR count 205: ok 13558 # ring membership passed 205: ok 13559 # correct SSSR count 205: ok 13560 # ring membership passed 205: ok 13561 # correct SSSR count 205: ok 13562 # ring membership passed 205: ok 13563 # correct SSSR count 205: ok 13564 # ring membership passed 205: ok 13565 # correct SSSR count 205: ok 13566 # ring membership passed 205: ok 13567 # correct SSSR count 205: ok 13568 # ring membership passed 205: ok 13569 # correct SSSR count 205: ok 13570 # ring membership passed 205: ok 13571 # correct SSSR count 205: ok 13572 # ring membership passed 205: ok 13573 # correct SSSR count 205: ok 13574 # ring membership passed 205: ok 13575 # correct SSSR count 205: ok 13576 # ring membership passed 205: ok 13577 # correct SSSR count 205: ok 13578 # ring membership passed 205: ok 13579 # correct SSSR count 205: ok 13580 # ring membership passed 205: ok 13581 # correct SSSR count 205: ok 13582 # ring membership passed 205: ok 13583 # correct SSSR count 205: ok 13584 # ring membership passed 205: ok 13585 # correct SSSR count 205: ok 13586 # ring membership passed 205: ok 13587 # correct SSSR count 205: ok 13588 # ring membership passed 205: ok 13589 # correct SSSR count 205: ok 13590 # ring membership passed 205: ok 13591 # correct SSSR count 205: ok 13592 # ring membership passed 205: ok 13593 # correct SSSR count 205: ok 13594 # ring membership passed 205: ok 13595 # correct SSSR count 205: ok 13596 # ring membership passed 205: ok 13597 # correct ring bond data 205: ok 13598 # correct ring bond data 205: ok 13599 # correct ring bond data 205: ok 13600 # correct ring bond data 205: ok 13601 # correct ring bond data 205: ok 13602 # correct ring bond data 205: ok 13603 # correct ring bond data 205: ok 13604 # correct ring bond data 205: ok 13605 # correct ring bond data 205: ok 13606 # correct ring bond data 205: ok 13607 # correct ring bond data 205: ok 13608 # correct ring bond data 205: ok 13609 # correct ring bond data 205: ok 13610 # correct ring bond data 205: ok 13611 # correct ring bond data 205: ok 13612 # correct ring bond data 205: ok 13613 # correct ring bond data 205: ok 13614 # correct ring bond data 205: ok 13615 # correct ring bond data 205: ok 13616 # correct ring bond data 205: ok 13617 # correct ring bond data 205: ok 13618 # correct ring bond data 205: ok 13619 # correct ring bond data 205: ok 13620 # correct ring bond data 205: ok 13621 # correct ring bond data 205: ok 13622 # correct ring bond data 205: ok 13623 # correct ring bond data 205: ok 13624 # correct ring bond data 205: ok 13625 # correct ring bond data 205: ok 13626 # correct ring bond data 205: ok 13627 # correct ring bond data 205: ok 13628 # correct ring bond data 205: ok 13629 # correct ring bond data 205: ok 13630 # correct ring bond data 205: ok 13631 # correct ring bond data 205: ok 13632 # correct ring bond data 205: ok 13633 # correct ring bond data 205: ok 13634 # correct ring bond data 205: ok 13635 # correct ring bond data 205: ok 13636 # correct ring bond data 205: ok 13637 # correct ring bond data 205: ok 13638 # correct ring bond data 205: ok 13639 # correct ring bond data 205: ok 13640 # correct ring bond data 205: ok 13641 # SSSR size matches reference 205: ok 13642 # correct SSSR count 205: ok 13643 # ring membership passed 205: ok 13644 # correct SSSR count 205: ok 13645 # ring membership passed 205: ok 13646 # correct SSSR count 205: ok 13647 # ring membership passed 205: ok 13648 # correct SSSR count 205: ok 13649 # ring membership passed 205: ok 13650 # correct SSSR count 205: ok 13651 # ring membership passed 205: ok 13652 # correct SSSR count 205: ok 13653 # ring membership passed 205: ok 13654 # correct SSSR count 205: ok 13655 # ring membership passed 205: ok 13656 # correct SSSR count 205: ok 13657 # ring membership passed 205: ok 13658 # correct SSSR count 205: ok 13659 # ring membership passed 205: ok 13660 # correct SSSR count 205: ok 13661 # ring membership passed 205: ok 13662 # correct SSSR count 205: ok 13663 # ring membership passed 205: ok 13664 # correct SSSR count 205: ok 13665 # ring membership passed 205: ok 13666 # correct SSSR count 205: ok 13667 # ring membership passed 205: ok 13668 # correct SSSR count 205: ok 13669 # ring membership passed 205: ok 13670 # correct SSSR count 205: ok 13671 # ring membership passed 205: ok 13672 # correct SSSR count 205: ok 13673 # ring membership passed 205: ok 13674 # correct SSSR count 205: ok 13675 # ring membership passed 205: ok 13676 # correct SSSR count 205: ok 13677 # ring membership passed 205: ok 13678 # correct SSSR count 205: ok 13679 # ring membership passed 205: ok 13680 # correct SSSR count 205: ok 13681 # ring membership passed 205: ok 13682 # correct SSSR count 205: ok 13683 # ring membership passed 205: ok 13684 # correct SSSR count 205: ok 13685 # ring membership passed 205: ok 13686 # correct SSSR count 205: ok 13687 # ring membership passed 205: ok 13688 # correct SSSR count 205: ok 13689 # ring membership passed 205: ok 13690 # correct SSSR count 205: ok 13691 # ring membership passed 205: ok 13692 # correct SSSR count 205: ok 13693 # ring membership passed 205: ok 13694 # correct SSSR count 205: ok 13695 # ring membership passed 205: ok 13696 # correct SSSR count 205: ok 13697 # ring membership passed 205: ok 13698 # correct SSSR count 205: ok 13699 # ring membership passed 205: ok 13700 # correct SSSR count 205: ok 13701 # ring membership passed 205: ok 13702 # correct SSSR count 205: ok 13703 # ring membership passed 205: ok 13704 # correct SSSR count 205: ok 13705 # ring membership passed 205: ok 13706 # correct SSSR count 205: ok 13707 # ring membership passed 205: ok 13708 # correct SSSR count 205: ok 13709 # ring membership passed 205: ok 13710 # correct SSSR count 205: ok 13711 # ring membership passed 205: ok 13712 # correct SSSR count 205: ok 13713 # ring membership passed 205: ok 13714 # correct SSSR count 205: ok 13715 # ring membership passed 205: ok 13716 # correct SSSR count 205: ok 13717 # ring membership passed 205: ok 13718 # correct SSSR count 205: ok 13719 # ring membership passed 205: ok 13720 # correct SSSR count 205: ok 13721 # ring membership passed 205: ok 13722 # correct ring bond data 205: ok 13723 # correct ring bond data 205: ok 13724 # correct ring bond data 205: ok 13725 # correct ring bond data 205: ok 13726 # correct ring bond data 205: ok 13727 # correct ring bond data 205: ok 13728 # correct ring bond data 205: ok 13729 # SSSR size matches reference 205: ok 13730 # correct SSSR count 205: ok 13731 # ring membership passed 205: ok 13732 # correct SSSR count 205: ok 13733 # ring membership passed 205: ok 13734 # correct SSSR count 205: ok 13735 # ring membership passed 205: ok 13736 # correct SSSR count 205: ok 13737 # ring membership passed 205: ok 13738 # correct SSSR count 205: ok 13739 # ring membership passed 205: ok 13740 # correct SSSR count 205: ok 13741 # ring membership passed 205: ok 13742 # correct SSSR count 205: ok 13743 # ring membership passed 205: ok 13744 # correct SSSR count 205: ok 13745 # ring membership passed 205: ok 13746 # correct ring bond data 205: ok 13747 # correct ring bond data 205: ok 13748 # correct ring bond data 205: ok 13749 # correct ring bond data 205: ok 13750 # correct ring bond data 205: ok 13751 # correct ring bond data 205: ok 13752 # correct ring bond data 205: ok 13753 # correct ring bond data 205: ok 13754 # correct ring bond data 205: ok 13755 # correct ring bond data 205: ok 13756 # correct ring bond data 205: ok 13757 # correct ring bond data 205: ok 13758 # correct ring bond data 205: ok 13759 # correct ring bond data 205: ok 13760 # correct ring bond data 205: ok 13761 # correct ring bond data 205: ok 13762 # correct ring bond data 205: ok 13763 # SSSR size matches reference 205: ok 13764 # correct SSSR count 205: ok 13765 # ring membership passed 205: ok 13766 # correct SSSR count 205: ok 13767 # ring membership passed 205: ok 13768 # correct SSSR count 205: ok 13769 # ring membership passed 205: ok 13770 # correct SSSR count 205: ok 13771 # ring membership passed 205: ok 13772 # correct SSSR count 205: ok 13773 # ring membership passed 205: ok 13774 # correct SSSR count 205: ok 13775 # ring membership passed 205: ok 13776 # correct SSSR count 205: ok 13777 # ring membership passed 205: ok 13778 # correct SSSR count 205: ok 13779 # ring membership passed 205: ok 13780 # correct SSSR count 205: ok 13781 # ring membership passed 205: ok 13782 # correct SSSR count 205: ok 13783 # ring membership passed 205: ok 13784 # correct SSSR count 205: ok 13785 # ring membership passed 205: ok 13786 # correct SSSR count 205: ok 13787 # ring membership passed 205: ok 13788 # correct SSSR count 205: ok 13789 # ring membership passed 205: ok 13790 # correct SSSR count 205: ok 13791 # ring membership passed 205: ok 13792 # correct SSSR count 205: ok 13793 # ring membership passed 205: ok 13794 # correct SSSR count 205: ok 13795 # ring membership passed 205: ok 13796 # correct ring bond data 205: ok 13797 # correct ring bond data 205: ok 13798 # correct ring bond data 205: ok 13799 # correct ring bond data 205: ok 13800 # correct ring bond data 205: ok 13801 # correct ring bond data 205: ok 13802 # correct ring bond data 205: ok 13803 # correct ring bond data 205: ok 13804 # correct ring bond data 205: ok 13805 # correct ring bond data 205: ok 13806 # SSSR size matches reference 205: ok 13807 # correct SSSR count 205: ok 13808 # ring membership passed 205: ok 13809 # correct SSSR count 205: ok 13810 # ring membership passed 205: ok 13811 # correct SSSR count 205: ok 13812 # ring membership passed 205: ok 13813 # correct SSSR count 205: ok 13814 # ring membership passed 205: ok 13815 # correct SSSR count 205: ok 13816 # ring membership passed 205: ok 13817 # correct SSSR count 205: ok 13818 # ring membership passed 205: ok 13819 # correct SSSR count 205: ok 13820 # ring membership passed 205: ok 13821 # correct SSSR count 205: ok 13822 # ring membership passed 205: ok 13823 # correct SSSR count 205: ok 13824 # ring membership passed 205: ok 13825 # correct SSSR count 205: ok 13826 # ring membership passed 205: ok 13827 # correct ring bond data 205: ok 13828 # correct ring bond data 205: ok 13829 # correct ring bond data 205: ok 13830 # correct ring bond data 205: ok 13831 # correct ring bond data 205: ok 13832 # correct ring bond data 205: ok 13833 # correct ring bond data 205: ok 13834 # correct ring bond data 205: ok 13835 # correct ring bond data 205: ok 13836 # correct ring bond data 205: ok 13837 # correct ring bond data 205: ok 13838 # correct ring bond data 205: ok 13839 # correct ring bond data 205: ok 13840 # correct ring bond data 205: ok 13841 # correct ring bond data 205: ok 13842 # correct ring bond data 205: ok 13843 # correct ring bond data 205: ok 13844 # SSSR size matches reference 205: ok 13845 # correct SSSR count 205: ok 13846 # ring membership passed 205: ok 13847 # correct SSSR count 205: ok 13848 # ring membership passed 205: ok 13849 # correct SSSR count 205: ok 13850 # ring membership passed 205: ok 13851 # correct SSSR count 205: ok 13852 # ring membership passed 205: ok 13853 # correct SSSR count 205: ok 13854 # ring membership passed 205: ok 13855 # correct SSSR count 205: ok 13856 # ring membership passed 205: ok 13857 # correct SSSR count 205: ok 13858 # ring membership passed 205: ok 13859 # correct SSSR count 205: ok 13860 # ring membership passed 205: ok 13861 # correct SSSR count 205: ok 13862 # ring membership passed 205: ok 13863 # correct SSSR count 205: ok 13864 # ring membership passed 205: ok 13865 # correct SSSR count 205: ok 13866 # ring membership passed 205: ok 13867 # correct SSSR count 205: ok 13868 # ring membership passed 205: ok 13869 # correct SSSR count 205: ok 13870 # ring membership passed 205: ok 13871 # correct SSSR count 205: ok 13872 # ring membership passed 205: ok 13873 # correct SSSR count 205: ok 13874 # ring membership passed 205: ok 13875 # correct SSSR count 205: ok 13876 # ring membership passed 205: ok 13877 # correct ring bond data 205: ok 13878 # correct ring bond data 205: ok 13879 # correct ring bond data 205: ok 13880 # correct ring bond data 205: ok 13881 # correct ring bond data 205: ok 13882 # correct ring bond data 205: ok 13883 # correct ring bond data 205: ok 13884 # correct ring bond data 205: ok 13885 # correct ring bond data 205: ok 13886 # correct ring bond data 205: ok 13887 # correct ring bond data 205: ok 13888 # correct ring bond data 205: ok 13889 # correct ring bond data 205: ok 13890 # correct ring bond data 205: ok 13891 # correct ring bond data 205: ok 13892 # correct ring bond data 205: ok 13893 # correct ring bond data 205: ok 13894 # correct ring bond data 205: ok 13895 # correct ring bond data 205: ok 13896 # correct ring bond data 205: ok 13897 # correct ring bond data 205: ok 13898 # SSSR size matches reference 205: ok 13899 # correct SSSR count 205: ok 13900 # ring membership passed 205: ok 13901 # correct SSSR count 205: ok 13902 # ring membership passed 205: ok 13903 # correct SSSR count 205: ok 13904 # ring membership passed 205: ok 13905 # correct SSSR count 205: ok 13906 # ring membership passed 205: ok 13907 # correct SSSR count 205: ok 13908 # ring membership passed 205: ok 13909 # correct SSSR count 205: ok 13910 # ring membership passed 205: ok 13911 # correct SSSR count 205: ok 13912 # ring membership passed 205: ok 13913 # correct SSSR count 205: ok 13914 # ring membership passed 205: ok 13915 # correct SSSR count 205: ok 13916 # ring membership passed 205: ok 13917 # correct SSSR count 205: ok 13918 # ring membership passed 205: ok 13919 # correct SSSR count 205: ok 13920 # ring membership passed 205: ok 13921 # correct SSSR count 205: ok 13922 # ring membership passed 205: ok 13923 # correct SSSR count 205: ok 13924 # ring membership passed 205: ok 13925 # correct SSSR count 205: ok 13926 # ring membership passed 205: ok 13927 # correct SSSR count 205: ok 13928 # ring membership passed 205: ok 13929 # correct SSSR count 205: ok 13930 # ring membership passed 205: ok 13931 # correct SSSR count 205: ok 13932 # ring membership passed 205: ok 13933 # correct SSSR count 205: ok 13934 # ring membership passed 205: ok 13935 # correct SSSR count 205: ok 13936 # ring membership passed 205: ok 13937 # correct ring bond data 205: ok 13938 # correct ring bond data 205: ok 13939 # correct ring bond data 205: ok 13940 # correct ring bond data 205: ok 13941 # correct ring bond data 205: ok 13942 # correct ring bond data 205: ok 13943 # correct ring bond data 205: ok 13944 # correct ring bond data 205: ok 13945 # correct ring bond data 205: ok 13946 # correct ring bond data 205: ok 13947 # correct ring bond data 205: ok 13948 # correct ring bond data 205: ok 13949 # correct ring bond data 205: ok 13950 # correct ring bond data 205: ok 13951 # correct ring bond data 205: ok 13952 # SSSR size matches reference 205: ok 13953 # correct SSSR count 205: ok 13954 # ring membership passed 205: ok 13955 # correct SSSR count 205: ok 13956 # ring membership passed 205: ok 13957 # correct SSSR count 205: ok 13958 # ring membership passed 205: ok 13959 # correct SSSR count 205: ok 13960 # ring membership passed 205: ok 13961 # correct SSSR count 205: ok 13962 # ring membership passed 205: ok 13963 # correct SSSR count 205: ok 13964 # ring membership passed 205: ok 13965 # correct SSSR count 205: ok 13966 # ring membership passed 205: ok 13967 # correct SSSR count 205: ok 13968 # ring membership passed 205: ok 13969 # correct SSSR count 205: ok 13970 # ring membership passed 205: ok 13971 # correct SSSR count 205: ok 13972 # ring membership passed 205: ok 13973 # correct SSSR count 205: ok 13974 # ring membership passed 205: ok 13975 # correct SSSR count 205: ok 13976 # ring membership passed 205: ok 13977 # correct SSSR count 205: ok 13978 # ring membership passed 205: ok 13979 # correct SSSR count 205: ok 13980 # ring membership passed 205: ok 13981 # correct ring bond data 205: ok 13982 # correct ring bond data 205: ok 13983 # correct ring bond data 205: ok 13984 # correct ring bond data 205: ok 13985 # correct ring bond data 205: ok 13986 # correct ring bond data 205: ok 13987 # correct ring bond data 205: ok 13988 # correct ring bond data 205: ok 13989 # correct ring bond data 205: ok 13990 # correct ring bond data 205: ok 13991 # correct ring bond data 205: ok 13992 # SSSR size matches reference 205: ok 13993 # correct SSSR count 205: ok 13994 # ring membership passed 205: ok 13995 # correct SSSR count 205: ok 13996 # ring membership passed 205: ok 13997 # correct SSSR count 205: ok 13998 # ring membership passed 205: ok 13999 # correct SSSR count 205: ok 14000 # ring membership passed 205: ok 14001 # correct SSSR count 205: ok 14002 # ring membership passed 205: ok 14003 # correct SSSR count 205: ok 14004 # ring membership passed 205: ok 14005 # correct SSSR count 205: ok 14006 # ring membership passed 205: ok 14007 # correct SSSR count 205: ok 14008 # ring membership passed 205: ok 14009 # correct SSSR count 205: ok 14010 # ring membership passed 205: ok 14011 # correct SSSR count 205: ok 14012 # ring membership passed 205: ok 14013 # correct SSSR count 205: ok 14014 # ring membership passed 205: ok 14015 # correct ring bond data 205: ok 14016 # correct ring bond data 205: ok 14017 # correct ring bond data 205: ok 14018 # correct ring bond data 205: ok 14019 # correct ring bond data 205: ok 14020 # correct ring bond data 205: ok 14021 # correct ring bond data 205: ok 14022 # correct ring bond data 205: ok 14023 # correct ring bond data 205: ok 14024 # correct ring bond data 205: ok 14025 # correct ring bond data 205: ok 14026 # correct ring bond data 205: ok 14027 # correct ring bond data 205: ok 14028 # correct ring bond data 205: ok 14029 # correct ring bond data 205: ok 14030 # correct ring bond data 205: ok 14031 # correct ring bond data 205: ok 14032 # correct ring bond data 205: ok 14033 # correct ring bond data 205: ok 14034 # correct ring bond data 205: ok 14035 # correct ring bond data 205: ok 14036 # correct ring bond data 205: ok 14037 # SSSR size matches reference 205: ok 14038 # correct SSSR count 205: ok 14039 # ring membership passed 205: ok 14040 # correct SSSR count 205: ok 14041 # ring membership passed 205: ok 14042 # correct SSSR count 205: ok 14043 # ring membership passed 205: ok 14044 # correct SSSR count 205: ok 14045 # ring membership passed 205: ok 14046 # correct SSSR count 205: ok 14047 # ring membership passed 205: ok 14048 # correct SSSR count 205: ok 14049 # ring membership passed 205: ok 14050 # correct SSSR count 205: ok 14051 # ring membership passed 205: ok 14052 # correct SSSR count 205: ok 14053 # ring membership passed 205: ok 14054 # correct SSSR count 205: ok 14055 # ring membership passed 205: ok 14056 # correct SSSR count 205: ok 14057 # ring membership passed 205: ok 14058 # correct SSSR count 205: ok 14059 # ring membership passed 205: ok 14060 # correct SSSR count 205: ok 14061 # ring membership passed 205: ok 14062 # correct SSSR count 205: ok 14063 # ring membership passed 205: ok 14064 # correct SSSR count 205: ok 14065 # ring membership passed 205: ok 14066 # correct SSSR count 205: ok 14067 # ring membership passed 205: ok 14068 # correct SSSR count 205: ok 14069 # ring membership passed 205: ok 14070 # correct SSSR count 205: ok 14071 # ring membership passed 205: ok 14072 # correct SSSR count 205: ok 14073 # ring membership passed 205: ok 14074 # correct SSSR count 205: ok 14075 # ring membership passed 205: ok 14076 # correct ring bond data 205: ok 14077 # correct ring bond data 205: ok 14078 # correct ring bond data 205: ok 14079 # correct ring bond data 205: ok 14080 # correct ring bond data 205: ok 14081 # correct ring bond data 205: ok 14082 # correct ring bond data 205: ok 14083 # correct ring bond data 205: ok 14084 # correct ring bond data 205: ok 14085 # correct ring bond data 205: ok 14086 # correct ring bond data 205: ok 14087 # correct ring bond data 205: ok 14088 # correct ring bond data 205: ok 14089 # correct ring bond data 205: ok 14090 # correct ring bond data 205: ok 14091 # correct ring bond data 205: ok 14092 # correct ring bond data 205: ok 14093 # correct ring bond data 205: ok 14094 # correct ring bond data 205: ok 14095 # correct ring bond data 205: ok 14096 # correct ring bond data 205: ok 14097 # correct ring bond data 205: ok 14098 # correct ring bond data 205: ok 14099 # correct ring bond data 205: ok 14100 # correct ring bond data 205: ok 14101 # correct ring bond data 205: ok 14102 # correct ring bond data 205: ok 14103 # correct ring bond data 205: ok 14104 # correct ring bond data 205: ok 14105 # correct ring bond data 205: ok 14106 # correct ring bond data 205: ok 14107 # SSSR size matches reference 205: ok 14108 # correct SSSR count 205: ok 14109 # ring membership passed 205: ok 14110 # correct SSSR count 205: ok 14111 # ring membership passed 205: ok 14112 # correct SSSR count 205: ok 14113 # ring membership passed 205: ok 14114 # correct SSSR count 205: ok 14115 # ring membership passed 205: ok 14116 # correct SSSR count 205: ok 14117 # ring membership passed 205: ok 14118 # correct SSSR count 205: ok 14119 # ring membership passed 205: ok 14120 # correct SSSR count 205: ok 14121 # ring membership passed 205: ok 14122 # correct SSSR count 205: ok 14123 # ring membership passed 205: ok 14124 # correct SSSR count 205: ok 14125 # ring membership passed 205: ok 14126 # correct SSSR count 205: ok 14127 # ring membership passed 205: ok 14128 # correct SSSR count 205: ok 14129 # ring membership passed 205: ok 14130 # correct SSSR count 205: ok 14131 # ring membership passed 205: ok 14132 # correct SSSR count 205: ok 14133 # ring membership passed 205: ok 14134 # correct SSSR count 205: ok 14135 # ring membership passed 205: ok 14136 # correct SSSR count 205: ok 14137 # ring membership passed 205: ok 14138 # correct SSSR count 205: ok 14139 # ring membership passed 205: ok 14140 # correct SSSR count 205: ok 14141 # ring membership passed 205: ok 14142 # correct SSSR count 205: ok 14143 # ring membership passed 205: ok 14144 # correct SSSR count 205: ok 14145 # ring membership passed 205: ok 14146 # correct SSSR count 205: ok 14147 # ring membership passed 205: ok 14148 # correct SSSR count 205: ok 14149 # ring membership passed 205: ok 14150 # correct SSSR count 205: ok 14151 # ring membership passed 205: ok 14152 # correct SSSR count 205: ok 14153 # ring membership passed 205: ok 14154 # correct SSSR count 205: ok 14155 # ring membership passed 205: ok 14156 # correct SSSR count 205: ok 14157 # ring membership passed 205: ok 14158 # correct SSSR count 205: ok 14159 # ring membership passed 205: ok 14160 # correct SSSR count 205: ok 14161 # ring membership passed 205: ok 14162 # correct SSSR count 205: ok 14163 # ring membership passed 205: ok 14164 # correct ring bond data 205: ok 14165 # correct ring bond data 205: ok 14166 # correct ring bond data 205: ok 14167 # correct ring bond data 205: ok 14168 # correct ring bond data 205: ok 14169 # correct ring bond data 205: ok 14170 # correct ring bond data 205: ok 14171 # correct ring bond data 205: ok 14172 # correct ring bond data 205: ok 14173 # correct ring bond data 205: ok 14174 # correct ring bond data 205: ok 14175 # correct ring bond data 205: ok 14176 # correct ring bond data 205: ok 14177 # correct ring bond data 205: ok 14178 # correct ring bond data 205: ok 14179 # correct ring bond data 205: ok 14180 # correct ring bond data 205: ok 14181 # correct ring bond data 205: ok 14182 # correct ring bond data 205: ok 14183 # correct ring bond data 205: ok 14184 # correct ring bond data 205: ok 14185 # correct ring bond data 205: ok 14186 # correct ring bond data 205: ok 14187 # SSSR size matches reference 205: ok 14188 # correct SSSR count 205: ok 14189 # ring membership passed 205: ok 14190 # correct SSSR count 205: ok 14191 # ring membership passed 205: ok 14192 # correct SSSR count 205: ok 14193 # ring membership passed 205: ok 14194 # correct SSSR count 205: ok 14195 # ring membership passed 205: ok 14196 # correct SSSR count 205: ok 14197 # ring membership passed 205: ok 14198 # correct SSSR count 205: ok 14199 # ring membership passed 205: ok 14200 # correct SSSR count 205: ok 14201 # ring membership passed 205: ok 14202 # correct SSSR count 205: ok 14203 # ring membership passed 205: ok 14204 # correct SSSR count 205: ok 14205 # ring membership passed 205: ok 14206 # correct SSSR count 205: ok 14207 # ring membership passed 205: ok 14208 # correct SSSR count 205: ok 14209 # ring membership passed 205: ok 14210 # correct SSSR count 205: ok 14211 # ring membership passed 205: ok 14212 # correct SSSR count 205: ok 14213 # ring membership passed 205: ok 14214 # correct SSSR count 205: ok 14215 # ring membership passed 205: ok 14216 # correct SSSR count 205: ok 14217 # ring membership passed 205: ok 14218 # correct SSSR count 205: ok 14219 # ring membership passed 205: ok 14220 # correct SSSR count 205: ok 14221 # ring membership passed 205: ok 14222 # correct SSSR count 205: ok 14223 # ring membership passed 205: ok 14224 # correct SSSR count 205: ok 14225 # ring membership passed 205: ok 14226 # correct SSSR count 205: ok 14227 # ring membership passed 205: ok 14228 # correct SSSR count 205: ok 14229 # ring membership passed 205: ok 14230 # correct SSSR count 205: ok 14231 # ring membership passed 205: ok 14232 # correct ring bond data 205: ok 14233 # correct ring bond data 205: ok 14234 # correct ring bond data 205: ok 14235 # correct ring bond data 205: ok 14236 # correct ring bond data 205: ok 14237 # correct ring bond data 205: ok 14238 # correct ring bond data 205: ok 14239 # correct ring bond data 205: ok 14240 # correct ring bond data 205: ok 14241 # correct ring bond data 205: ok 14242 # correct ring bond data 205: ok 14243 # correct ring bond data 205: ok 14244 # correct ring bond data 205: ok 14245 # correct ring bond data 205: ok 14246 # correct ring bond data 205: ok 14247 # correct ring bond data 205: ok 14248 # SSSR size matches reference 205: ok 14249 # correct SSSR count 205: ok 14250 # ring membership passed 205: ok 14251 # correct SSSR count 205: ok 14252 # ring membership passed 205: ok 14253 # correct SSSR count 205: ok 14254 # ring membership passed 205: ok 14255 # correct SSSR count 205: ok 14256 # ring membership passed 205: ok 14257 # correct SSSR count 205: ok 14258 # ring membership passed 205: ok 14259 # correct SSSR count 205: ok 14260 # ring membership passed 205: ok 14261 # correct SSSR count 205: ok 14262 # ring membership passed 205: ok 14263 # correct SSSR count 205: ok 14264 # ring membership passed 205: ok 14265 # correct SSSR count 205: ok 14266 # ring membership passed 205: ok 14267 # correct SSSR count 205: ok 14268 # ring membership passed 205: ok 14269 # correct SSSR count 205: ok 14270 # ring membership passed 205: ok 14271 # correct SSSR count 205: ok 14272 # ring membership passed 205: ok 14273 # correct SSSR count 205: ok 14274 # ring membership passed 205: ok 14275 # correct SSSR count 205: ok 14276 # ring membership passed 205: ok 14277 # correct SSSR count 205: ok 14278 # ring membership passed 205: ok 14279 # correct ring bond data 205: ok 14280 # correct ring bond data 205: ok 14281 # correct ring bond data 205: ok 14282 # correct ring bond data 205: ok 14283 # correct ring bond data 205: ok 14284 # correct ring bond data 205: ok 14285 # correct ring bond data 205: ok 14286 # correct ring bond data 205: ok 14287 # correct ring bond data 205: ok 14288 # correct ring bond data 205: ok 14289 # correct ring bond data 205: ok 14290 # correct ring bond data 205: ok 14291 # correct ring bond data 205: ok 14292 # correct ring bond data 205: ok 14293 # correct ring bond data 205: ok 14294 # correct ring bond data 205: ok 14295 # correct ring bond data 205: ok 14296 # correct ring bond data 205: ok 14297 # correct ring bond data 205: ok 14298 # correct ring bond data 205: ok 14299 # correct ring bond data 205: ok 14300 # correct ring bond data 205: ok 14301 # correct ring bond data 205: ok 14302 # correct ring bond data 205: ok 14303 # correct ring bond data 205: ok 14304 # correct ring bond data 205: ok 14305 # correct ring bond data 205: ok 14306 # correct ring bond data 205: ok 14307 # correct ring bond data 205: ok 14308 # correct ring bond data 205: ok 14309 # correct ring bond data 205: ok 14310 # correct ring bond data 205: ok 14311 # correct ring bond data 205: ok 14312 # correct ring bond data 205: ok 14313 # correct ring bond data 205: ok 14314 # correct ring bond data 205: ok 14315 # correct ring bond data 205: ok 14316 # correct ring bond data 205: ok 14317 # correct ring bond data 205: ok 14318 # correct ring bond data 205: ok 14319 # correct ring bond data 205: ok 14320 # correct ring bond data 205: ok 14321 # correct ring bond data 205: ok 14322 # correct ring bond data 205: ok 14323 # correct ring bond data 205: ok 14324 # correct ring bond data 205: ok 14325 # correct ring bond data 205: ok 14326 # SSSR size matches reference 205: ok 14327 # correct SSSR count 205: ok 14328 # ring membership passed 205: ok 14329 # correct SSSR count 205: ok 14330 # ring membership passed 205: ok 14331 # correct SSSR count 205: ok 14332 # ring membership passed 205: ok 14333 # correct SSSR count 205: ok 14334 # ring membership passed 205: ok 14335 # correct SSSR count 205: ok 14336 # ring membership passed 205: ok 14337 # correct SSSR count 205: ok 14338 # ring membership passed 205: ok 14339 # correct SSSR count 205: ok 14340 # ring membership passed 205: ok 14341 # correct SSSR count 205: ok 14342 # ring membership passed 205: ok 14343 # correct SSSR count 205: ok 14344 # ring membership passed 205: ok 14345 # correct SSSR count 205: ok 14346 # ring membership passed 205: ok 14347 # correct SSSR count 205: ok 14348 # ring membership passed 205: ok 14349 # correct SSSR count 205: ok 14350 # ring membership passed 205: ok 14351 # correct SSSR count 205: ok 14352 # ring membership passed 205: ok 14353 # correct SSSR count 205: ok 14354 # ring membership passed 205: ok 14355 # correct SSSR count 205: ok 14356 # ring membership passed 205: ok 14357 # correct SSSR count 205: ok 14358 # ring membership passed 205: ok 14359 # correct SSSR count 205: ok 14360 # ring membership passed 205: ok 14361 # correct SSSR count 205: ok 14362 # ring membership passed 205: ok 14363 # correct SSSR count 205: ok 14364 # ring membership passed 205: ok 14365 # correct SSSR count 205: ok 14366 # ring membership passed 205: ok 14367 # correct SSSR count 205: ok 14368 # ring membership passed 205: ok 14369 # correct SSSR count 205: ok 14370 # ring membership passed 205: ok 14371 # correct SSSR count 205: ok 14372 # ring membership passed 205: ok 14373 # correct SSSR count 205: ok 14374 # ring membership passed 205: ok 14375 # correct SSSR count 205: ok 14376 # ring membership passed 205: ok 14377 # correct SSSR count 205: ok 14378 # ring membership passed 205: ok 14379 # correct SSSR count 205: ok 14380 # ring membership passed 205: ok 14381 # correct SSSR count 205: ok 14382 # ring membership passed 205: ok 14383 # correct SSSR count 205: ok 14384 # ring membership passed 205: ok 14385 # correct SSSR count 205: ok 14386 # ring membership passed 205: ok 14387 # correct SSSR count 205: ok 14388 # ring membership passed 205: ok 14389 # correct SSSR count 205: ok 14390 # ring membership passed 205: ok 14391 # correct SSSR count 205: ok 14392 # ring membership passed 205: ok 14393 # correct SSSR count 205: ok 14394 # ring membership passed 205: ok 14395 # correct SSSR count 205: ok 14396 # ring membership passed 205: ok 14397 # correct SSSR count 205: ok 14398 # ring membership passed 205: ok 14399 # correct SSSR count 205: ok 14400 # ring membership passed 205: ok 14401 # correct SSSR count 205: ok 14402 # ring membership passed 205: ok 14403 # correct SSSR count 205: ok 14404 # ring membership passed 205: ok 14405 # correct SSSR count 205: ok 14406 # ring membership passed 205: ok 14407 # correct SSSR count 205: ok 14408 # ring membership passed 205: ok 14409 # correct SSSR count 205: ok 14410 # ring membership passed 205: ok 14411 # correct SSSR count 205: ok 14412 # ring membership passed 205: ok 14413 # correct SSSR count 205: ok 14414 # ring membership passed 205: ok 14415 # correct SSSR count 205: ok 14416 # ring membership passed 205: ok 14417 # correct ring bond data 205: ok 14418 # correct ring bond data 205: ok 14419 # correct ring bond data 205: ok 14420 # correct ring bond data 205: ok 14421 # correct ring bond data 205: ok 14422 # correct ring bond data 205: ok 14423 # correct ring bond data 205: ok 14424 # correct ring bond data 205: ok 14425 # correct ring bond data 205: ok 14426 # correct ring bond data 205: ok 14427 # correct ring bond data 205: ok 14428 # correct ring bond data 205: ok 14429 # correct ring bond data 205: ok 14430 # correct ring bond data 205: ok 14431 # correct ring bond data 205: ok 14432 # correct ring bond data 205: ok 14433 # correct ring bond data 205: ok 14434 # correct ring bond data 205: ok 14435 # correct ring bond data 205: ok 14436 # correct ring bond data 205: ok 14437 # correct ring bond data 205: ok 14438 # correct ring bond data 205: ok 14439 # correct ring bond data 205: ok 14440 # correct ring bond data 205: ok 14441 # correct ring bond data 205: ok 14442 # correct ring bond data 205: ok 14443 # correct ring bond data 205: ok 14444 # correct ring bond data 205: ok 14445 # correct ring bond data 205: ok 14446 # correct ring bond data 205: ok 14447 # correct ring bond data 205: ok 14448 # correct ring bond data 205: ok 14449 # correct ring bond data 205: ok 14450 # correct ring bond data 205: ok 14451 # correct ring bond data 205: ok 14452 # correct ring bond data 205: ok 14453 # correct ring bond data 205: ok 14454 # SSSR size matches reference 205: ok 14455 # correct SSSR count 205: ok 14456 # ring membership passed 205: ok 14457 # correct SSSR count 205: ok 14458 # ring membership passed 205: ok 14459 # correct SSSR count 205: ok 14460 # ring membership passed 205: ok 14461 # correct SSSR count 205: ok 14462 # ring membership passed 205: ok 14463 # correct SSSR count 205: ok 14464 # ring membership passed 205: ok 14465 # correct SSSR count 205: ok 14466 # ring membership passed 205: ok 14467 # correct SSSR count 205: ok 14468 # ring membership passed 205: ok 14469 # correct SSSR count 205: ok 14470 # ring membership passed 205: ok 14471 # correct SSSR count 205: ok 14472 # ring membership passed 205: ok 14473 # correct SSSR count 205: ok 14474 # ring membership passed 205: ok 14475 # correct SSSR count 205: ok 14476 # ring membership passed 205: ok 14477 # correct SSSR count 205: ok 14478 # ring membership passed 205: ok 14479 # correct SSSR count 205: ok 14480 # ring membership passed 205: ok 14481 # correct SSSR count 205: ok 14482 # ring membership passed 205: ok 14483 # correct SSSR count 205: ok 14484 # ring membership passed 205: ok 14485 # correct SSSR count 205: ok 14486 # ring membership passed 205: ok 14487 # correct SSSR count 205: ok 14488 # ring membership passed 205: ok 14489 # correct SSSR count 205: ok 14490 # ring membership passed 205: ok 14491 # correct SSSR count 205: ok 14492 # ring membership passed 205: ok 14493 # correct SSSR count 205: ok 14494 # ring membership passed 205: ok 14495 # correct SSSR count 205: ok 14496 # ring membership passed 205: ok 14497 # correct SSSR count 205: ok 14498 # ring membership passed 205: ok 14499 # correct SSSR count 205: ok 14500 # ring membership passed 205: ok 14501 # correct SSSR count 205: ok 14502 # ring membership passed 205: ok 14503 # correct SSSR count 205: ok 14504 # ring membership passed 205: ok 14505 # correct SSSR count 205: ok 14506 # ring membership passed 205: ok 14507 # correct SSSR count 205: ok 14508 # ring membership passed 205: ok 14509 # correct SSSR count 205: ok 14510 # ring membership passed 205: ok 14511 # correct SSSR count 205: ok 14512 # ring membership passed 205: ok 14513 # correct SSSR count 205: ok 14514 # ring membership passed 205: ok 14515 # correct SSSR count 205: ok 14516 # ring membership passed 205: ok 14517 # correct SSSR count 205: ok 14518 # ring membership passed 205: ok 14519 # correct SSSR count 205: ok 14520 # ring membership passed 205: ok 14521 # correct ring bond data 205: ok 14522 # correct ring bond data 205: ok 14523 # correct ring bond data 205: ok 14524 # correct ring bond data 205: ok 14525 # correct ring bond data 205: ok 14526 # correct ring bond data 205: ok 14527 # correct ring bond data 205: ok 14528 # correct ring bond data 205: ok 14529 # correct ring bond data 205: ok 14530 # correct ring bond data 205: ok 14531 # correct ring bond data 205: ok 14532 # correct ring bond data 205: ok 14533 # correct ring bond data 205: ok 14534 # correct ring bond data 205: ok 14535 # correct ring bond data 205: ok 14536 # correct ring bond data 205: ok 14537 # correct ring bond data 205: ok 14538 # correct ring bond data 205: ok 14539 # correct ring bond data 205: ok 14540 # correct ring bond data 205: ok 14541 # correct ring bond data 205: ok 14542 # correct ring bond data 205: ok 14543 # correct ring bond data 205: ok 14544 # correct ring bond data 205: ok 14545 # correct ring bond data 205: ok 14546 # correct ring bond data 205: ok 14547 # SSSR size matches reference 205: ok 14548 # correct SSSR count 205: ok 14549 # ring membership passed 205: ok 14550 # correct SSSR count 205: ok 14551 # ring membership passed 205: ok 14552 # correct SSSR count 205: ok 14553 # ring membership passed 205: ok 14554 # correct SSSR count 205: ok 14555 # ring membership passed 205: ok 14556 # correct SSSR count 205: ok 14557 # ring membership passed 205: ok 14558 # correct SSSR count 205: ok 14559 # ring membership passed 205: ok 14560 # correct SSSR count 205: ok 14561 # ring membership passed 205: ok 14562 # correct SSSR count 205: ok 14563 # ring membership passed 205: ok 14564 # correct SSSR count 205: ok 14565 # ring membership passed 205: ok 14566 # correct SSSR count 205: ok 14567 # ring membership passed 205: ok 14568 # correct SSSR count 205: ok 14569 # ring membership passed 205: ok 14570 # correct SSSR count 205: ok 14571 # ring membership passed 205: ok 14572 # correct SSSR count 205: ok 14573 # ring membership passed 205: ok 14574 # correct SSSR count 205: ok 14575 # ring membership passed 205: ok 14576 # correct SSSR count 205: ok 14577 # ring membership passed 205: ok 14578 # correct SSSR count 205: ok 14579 # ring membership passed 205: ok 14580 # correct SSSR count 205: ok 14581 # ring membership passed 205: ok 14582 # correct SSSR count 205: ok 14583 # ring membership passed 205: ok 14584 # correct SSSR count 205: ok 14585 # ring membership passed 205: ok 14586 # correct SSSR count 205: ok 14587 # ring membership passed 205: ok 14588 # correct SSSR count 205: ok 14589 # ring membership passed 205: ok 14590 # correct SSSR count 205: ok 14591 # ring membership passed 205: ok 14592 # correct SSSR count 205: ok 14593 # ring membership passed 205: ok 14594 # correct SSSR count 205: ok 14595 # ring membership passed 205: ok 14596 # correct SSSR count 205: ok 14597 # ring membership passed 205: ok 14598 # correct SSSR count 205: ok 14599 # ring membership passed 205: ok 14600 # correct ring bond data 205: ok 14601 # correct ring bond data 205: ok 14602 # correct ring bond data 205: ok 14603 # correct ring bond data 205: ok 14604 # correct ring bond data 205: ok 14605 # correct ring bond data 205: ok 14606 # correct ring bond data 205: ok 14607 # correct ring bond data 205: ok 14608 # correct ring bond data 205: ok 14609 # correct ring bond data 205: ok 14610 # correct ring bond data 205: ok 14611 # correct ring bond data 205: ok 14612 # correct ring bond data 205: ok 14613 # correct ring bond data 205: ok 14614 # correct ring bond data 205: ok 14615 # correct ring bond data 205: ok 14616 # correct ring bond data 205: ok 14617 # correct ring bond data 205: ok 14618 # correct ring bond data 205: ok 14619 # correct ring bond data 205: ok 14620 # correct ring bond data 205: ok 14621 # correct ring bond data 205: ok 14622 # correct ring bond data 205: ok 14623 # correct ring bond data 205: ok 14624 # correct ring bond data 205: ok 14625 # correct ring bond data 205: ok 14626 # correct ring bond data 205: ok 14627 # correct ring bond data 205: ok 14628 # correct ring bond data 205: ok 14629 # correct ring bond data 205: ok 14630 # correct ring bond data 205: ok 14631 # correct ring bond data 205: ok 14632 # correct ring bond data 205: ok 14633 # correct ring bond data 205: ok 14634 # correct ring bond data 205: ok 14635 # correct ring bond data 205: ok 14636 # correct ring bond data 205: ok 14637 # correct ring bond data 205: ok 14638 # correct ring bond data 205: ok 14639 # correct ring bond data 205: ok 14640 # correct ring bond data 205: ok 14641 # correct ring bond data 205: ok 14642 # SSSR size matches reference 205: ok 14643 # correct SSSR count 205: ok 14644 # ring membership passed 205: ok 14645 # correct SSSR count 205: ok 14646 # ring membership passed 205: ok 14647 # correct SSSR count 205: ok 14648 # ring membership passed 205: ok 14649 # correct SSSR count 205: ok 14650 # ring membership passed 205: ok 14651 # correct SSSR count 205: ok 14652 # ring membership passed 205: ok 14653 # correct SSSR count 205: ok 14654 # ring membership passed 205: ok 14655 # correct SSSR count 205: ok 14656 # ring membership passed 205: ok 14657 # correct SSSR count 205: ok 14658 # ring membership passed 205: ok 14659 # correct SSSR count 205: ok 14660 # ring membership passed 205: ok 14661 # correct SSSR count 205: ok 14662 # ring membership passed 205: ok 14663 # correct SSSR count 205: ok 14664 # ring membership passed 205: ok 14665 # correct SSSR count 205: ok 14666 # ring membership passed 205: ok 14667 # correct SSSR count 205: ok 14668 # ring membership passed 205: ok 14669 # correct SSSR count 205: ok 14670 # ring membership passed 205: ok 14671 # correct SSSR count 205: ok 14672 # ring membership passed 205: ok 14673 # correct SSSR count 205: ok 14674 # ring membership passed 205: ok 14675 # correct SSSR count 205: ok 14676 # ring membership passed 205: ok 14677 # correct SSSR count 205: ok 14678 # ring membership passed 205: ok 14679 # correct SSSR count 205: ok 14680 # ring membership passed 205: ok 14681 # correct SSSR count 205: ok 14682 # ring membership passed 205: ok 14683 # correct SSSR count 205: ok 14684 # ring membership passed 205: ok 14685 # correct SSSR count 205: ok 14686 # ring membership passed 205: ok 14687 # correct SSSR count 205: ok 14688 # ring membership passed 205: ok 14689 # correct SSSR count 205: ok 14690 # ring membership passed 205: ok 14691 # correct SSSR count 205: ok 14692 # ring membership passed 205: ok 14693 # correct SSSR count 205: ok 14694 # ring membership passed 205: ok 14695 # correct SSSR count 205: ok 14696 # ring membership passed 205: ok 14697 # correct SSSR count 205: ok 14698 # ring membership passed 205: ok 14699 # correct SSSR count 205: ok 14700 # ring membership passed 205: ok 14701 # correct SSSR count 205: ok 14702 # ring membership passed 205: ok 14703 # correct SSSR count 205: ok 14704 # ring membership passed 205: ok 14705 # correct SSSR count 205: ok 14706 # ring membership passed 205: ok 14707 # correct SSSR count 205: ok 14708 # ring membership passed 205: ok 14709 # correct SSSR count 205: ok 14710 # ring membership passed 205: ok 14711 # correct SSSR count 205: ok 14712 # ring membership passed 205: ok 14713 # correct SSSR count 205: ok 14714 # ring membership passed 205: ok 14715 # correct SSSR count 205: ok 14716 # ring membership passed 205: ok 14717 # correct SSSR count 205: ok 14718 # ring membership passed 205: ok 14719 # correct SSSR count 205: ok 14720 # ring membership passed 205: ok 14721 # correct SSSR count 205: ok 14722 # ring membership passed 205: ok 14723 # correct SSSR count 205: ok 14724 # ring membership passed 205: ok 14725 # correct ring bond data 205: ok 14726 # correct ring bond data 205: ok 14727 # correct ring bond data 205: ok 14728 # correct ring bond data 205: ok 14729 # correct ring bond data 205: ok 14730 # correct ring bond data 205: ok 14731 # correct ring bond data 205: ok 14732 # correct ring bond data 205: ok 14733 # correct ring bond data 205: ok 14734 # correct ring bond data 205: ok 14735 # correct ring bond data 205: ok 14736 # correct ring bond data 205: ok 14737 # correct ring bond data 205: ok 14738 # correct ring bond data 205: ok 14739 # correct ring bond data 205: ok 14740 # SSSR size matches reference 205: ok 14741 # correct SSSR count 205: ok 14742 # ring membership passed 205: ok 14743 # correct SSSR count 205: ok 14744 # ring membership passed 205: ok 14745 # correct SSSR count 205: ok 14746 # ring membership passed 205: ok 14747 # correct SSSR count 205: ok 14748 # ring membership passed 205: ok 14749 # correct SSSR count 205: ok 14750 # ring membership passed 205: ok 14751 # correct SSSR count 205: ok 14752 # ring membership passed 205: ok 14753 # correct SSSR count 205: ok 14754 # ring membership passed 205: ok 14755 # correct SSSR count 205: ok 14756 # ring membership passed 205: ok 14757 # correct SSSR count 205: ok 14758 # ring membership passed 205: ok 14759 # correct SSSR count 205: ok 14760 # ring membership passed 205: ok 14761 # correct SSSR count 205: ok 14762 # ring membership passed 205: ok 14763 # correct SSSR count 205: ok 14764 # ring membership passed 205: ok 14765 # correct SSSR count 205: ok 14766 # ring membership passed 205: ok 14767 # correct SSSR count 205: ok 14768 # ring membership passed 205: ok 14769 # correct ring bond data 205: ok 14770 # correct ring bond data 205: ok 14771 # correct ring bond data 205: ok 14772 # correct ring bond data 205: ok 14773 # correct ring bond data 205: ok 14774 # correct ring bond data 205: ok 14775 # correct ring bond data 205: ok 14776 # correct ring bond data 205: ok 14777 # correct ring bond data 205: ok 14778 # correct ring bond data 205: ok 14779 # correct ring bond data 205: ok 14780 # SSSR size matches reference 205: ok 14781 # correct SSSR count 205: ok 14782 # ring membership passed 205: ok 14783 # correct SSSR count 205: ok 14784 # ring membership passed 205: ok 14785 # correct SSSR count 205: ok 14786 # ring membership passed 205: ok 14787 # correct SSSR count 205: ok 14788 # ring membership passed 205: ok 14789 # correct SSSR count 205: ok 14790 # ring membership passed 205: ok 14791 # correct SSSR count 205: ok 14792 # ring membership passed 205: ok 14793 # correct SSSR count 205: ok 14794 # ring membership passed 205: ok 14795 # correct SSSR count 205: ok 14796 # ring membership passed 205: ok 14797 # correct SSSR count 205: ok 14798 # ring membership passed 205: ok 14799 # correct SSSR count 205: ok 14800 # ring membership passed 205: ok 14801 # correct SSSR count 205: ok 14802 # ring membership passed 205: ok 14803 # correct SSSR count 205: ok 14804 # ring membership passed 205: ok 14805 # correct ring bond data 205: ok 14806 # correct ring bond data 205: ok 14807 # correct ring bond data 205: ok 14808 # correct ring bond data 205: ok 14809 # correct ring bond data 205: ok 14810 # correct ring bond data 205: ok 14811 # correct ring bond data 205: ok 14812 # correct ring bond data 205: ok 14813 # SSSR size matches reference 205: ok 14814 # correct SSSR count 205: ok 14815 # ring membership passed 205: ok 14816 # correct SSSR count 205: ok 14817 # ring membership passed 205: ok 14818 # correct SSSR count 205: ok 14819 # ring membership passed 205: ok 14820 # correct SSSR count 205: ok 14821 # ring membership passed 205: ok 14822 # correct SSSR count 205: ok 14823 # ring membership passed 205: ok 14824 # correct SSSR count 205: ok 14825 # ring membership passed 205: ok 14826 # correct SSSR count 205: ok 14827 # ring membership passed 205: ok 14828 # correct SSSR count 205: ok 14829 # ring membership passed 205: ok 14830 # correct SSSR count 205: ok 14831 # ring membership passed 205: ok 14832 # correct SSSR count 205: ok 14833 # ring membership passed 205: ok 14834 # correct ring bond data 205: ok 14835 # correct ring bond data 205: ok 14836 # correct ring bond data 205: ok 14837 # correct ring bond data 205: ok 14838 # correct ring bond data 205: ok 14839 # correct ring bond data 205: ok 14840 # correct ring bond data 205: ok 14841 # correct ring bond data 205: ok 14842 # correct ring bond data 205: ok 14843 # correct ring bond data 205: ok 14844 # correct ring bond data 205: ok 14845 # correct ring bond data 205: ok 14846 # correct ring bond data 205: ok 14847 # correct ring bond data 205: ok 14848 # correct ring bond data 205: ok 14849 # SSSR size matches reference 205: ok 14850 # correct SSSR count 205: ok 14851 # ring membership passed 205: ok 14852 # correct SSSR count 205: ok 14853 # ring membership passed 205: ok 14854 # correct SSSR count 205: ok 14855 # ring membership passed 205: ok 14856 # correct SSSR count 205: ok 14857 # ring membership passed 205: ok 14858 # correct SSSR count 205: ok 14859 # ring membership passed 205: ok 14860 # correct SSSR count 205: ok 14861 # ring membership passed 205: ok 14862 # correct SSSR count 205: ok 14863 # ring membership passed 205: ok 14864 # correct SSSR count 205: ok 14865 # ring membership passed 205: ok 14866 # correct SSSR count 205: ok 14867 # ring membership passed 205: ok 14868 # correct SSSR count 205: ok 14869 # ring membership passed 205: ok 14870 # correct SSSR count 205: ok 14871 # ring membership passed 205: ok 14872 # correct SSSR count 205: ok 14873 # ring membership passed 205: ok 14874 # correct SSSR count 205: ok 14875 # ring membership passed 205: ok 14876 # correct SSSR count 205: ok 14877 # ring membership passed 205: ok 14878 # correct SSSR count 205: ok 14879 # ring membership passed 205: ok 14880 # correct SSSR count 205: ok 14881 # ring membership passed 205: ok 14882 # correct ring bond data 205: ok 14883 # correct ring bond data 205: ok 14884 # correct ring bond data 205: ok 14885 # correct ring bond data 205: ok 14886 # correct ring bond data 205: ok 14887 # correct ring bond data 205: ok 14888 # correct ring bond data 205: ok 14889 # correct ring bond data 205: ok 14890 # correct ring bond data 205: ok 14891 # correct ring bond data 205: ok 14892 # correct ring bond data 205: ok 14893 # SSSR size matches reference 205: ok 14894 # correct SSSR count 205: ok 14895 # ring membership passed 205: ok 14896 # correct SSSR count 205: ok 14897 # ring membership passed 205: ok 14898 # correct SSSR count 205: ok 14899 # ring membership passed 205: ok 14900 # correct SSSR count 205: ok 14901 # ring membership passed 205: ok 14902 # correct SSSR count 205: ok 14903 # ring membership passed 205: ok 14904 # correct SSSR count 205: ok 14905 # ring membership passed 205: ok 14906 # correct SSSR count 205: ok 14907 # ring membership passed 205: ok 14908 # correct SSSR count 205: ok 14909 # ring membership passed 205: ok 14910 # correct SSSR count 205: ok 14911 # ring membership passed 205: ok 14912 # correct SSSR count 205: ok 14913 # ring membership passed 205: ok 14914 # correct SSSR count 205: ok 14915 # ring membership passed 205: ok 14916 # correct SSSR count 205: ok 14917 # ring membership passed 205: ok 14918 # correct SSSR count 205: ok 14919 # ring membership passed 205: ok 14920 # correct ring bond data 205: ok 14921 # correct ring bond data 205: ok 14922 # correct ring bond data 205: ok 14923 # correct ring bond data 205: ok 14924 # correct ring bond data 205: ok 14925 # correct ring bond data 205: ok 14926 # SSSR size matches reference 205: ok 14927 # correct SSSR count 205: ok 14928 # ring membership passed 205: ok 14929 # correct SSSR count 205: ok 14930 # ring membership passed 205: ok 14931 # correct SSSR count 205: ok 14932 # ring membership passed 205: ok 14933 # correct SSSR count 205: ok 14934 # ring membership passed 205: ok 14935 # correct SSSR count 205: ok 14936 # ring membership passed 205: ok 14937 # correct SSSR count 205: ok 14938 # ring membership passed 205: ok 14939 # correct SSSR count 205: ok 14940 # ring membership passed 205: ok 14941 # correct SSSR count 205: ok 14942 # ring membership passed 205: ok 14943 # correct ring bond data 205: ok 14944 # correct ring bond data 205: ok 14945 # correct ring bond data 205: ok 14946 # correct ring bond data 205: ok 14947 # correct ring bond data 205: ok 14948 # correct ring bond data 205: ok 14949 # correct ring bond data 205: ok 14950 # correct ring bond data 205: ok 14951 # correct ring bond data 205: ok 14952 # correct ring bond data 205: ok 14953 # correct ring bond data 205: ok 14954 # correct ring bond data 205: ok 14955 # correct ring bond data 205: ok 14956 # SSSR size matches reference 205: ok 14957 # correct SSSR count 205: ok 14958 # ring membership passed 205: ok 14959 # correct SSSR count 205: ok 14960 # ring membership passed 205: ok 14961 # correct SSSR count 205: ok 14962 # ring membership passed 205: ok 14963 # correct SSSR count 205: ok 14964 # ring membership passed 205: ok 14965 # correct SSSR count 205: ok 14966 # ring membership passed 205: ok 14967 # correct SSSR count 205: ok 14968 # ring membership passed 205: ok 14969 # correct SSSR count 205: ok 14970 # ring membership passed 205: ok 14971 # correct SSSR count 205: ok 14972 # ring membership passed 205: ok 14973 # correct SSSR count 205: ok 14974 # ring membership passed 205: ok 14975 # correct SSSR count 205: ok 14976 # ring membership passed 205: ok 14977 # correct SSSR count 205: ok 14978 # ring membership passed 205: ok 14979 # correct SSSR count 205: ok 14980 # ring membership passed 205: ok 14981 # correct SSSR count 205: ok 14982 # ring membership passed 205: ok 14983 # correct ring bond data 205: ok 14984 # correct ring bond data 205: ok 14985 # correct ring bond data 205: ok 14986 # correct ring bond data 205: ok 14987 # correct ring bond data 205: ok 14988 # correct ring bond data 205: ok 14989 # SSSR size matches reference 205: ok 14990 # correct SSSR count 205: ok 14991 # ring membership passed 205: ok 14992 # correct SSSR count 205: ok 14993 # ring membership passed 205: ok 14994 # correct SSSR count 205: ok 14995 # ring membership passed 205: ok 14996 # correct SSSR count 205: ok 14997 # ring membership passed 205: ok 14998 # correct SSSR count 205: ok 14999 # ring membership passed 205: ok 15000 # correct SSSR count 205: ok 15001 # ring membership passed 205: ok 15002 # correct ring bond data 205: ok 15003 # correct ring bond data 205: ok 15004 # correct ring bond data 205: ok 15005 # correct ring bond data 205: ok 15006 # correct ring bond data 205: ok 15007 # correct ring bond data 205: ok 15008 # SSSR size matches reference 205: ok 15009 # correct SSSR count 205: ok 15010 # ring membership passed 205: ok 15011 # correct SSSR count 205: ok 15012 # ring membership passed 205: ok 15013 # correct SSSR count 205: ok 15014 # ring membership passed 205: ok 15015 # correct SSSR count 205: ok 15016 # ring membership passed 205: ok 15017 # correct SSSR count 205: ok 15018 # ring membership passed 205: ok 15019 # correct SSSR count 205: ok 15020 # ring membership passed 205: ok 15021 # correct ring bond data 205: ok 15022 # correct ring bond data 205: ok 15023 # correct ring bond data 205: ok 15024 # correct ring bond data 205: ok 15025 # correct ring bond data 205: ok 15026 # SSSR size matches reference 205: ok 15027 # correct SSSR count 205: ok 15028 # ring membership passed 205: ok 15029 # correct SSSR count 205: ok 15030 # ring membership passed 205: ok 15031 # correct SSSR count 205: ok 15032 # ring membership passed 205: ok 15033 # correct SSSR count 205: ok 15034 # ring membership passed 205: ok 15035 # correct SSSR count 205: ok 15036 # ring membership passed 205: ok 15037 # correct ring bond data 205: ok 15038 # correct ring bond data 205: ok 15039 # correct ring bond data 205: ok 15040 # correct ring bond data 205: ok 15041 # correct ring bond data 205: ok 15042 # correct ring bond data 205: ok 15043 # correct ring bond data 205: ok 15044 # correct ring bond data 205: ok 15045 # correct ring bond data 205: ok 15046 # correct ring bond data 205: ok 15047 # correct ring bond data 205: ok 15048 # correct ring bond data 205: ok 15049 # correct ring bond data 205: ok 15050 # correct ring bond data 205: ok 15051 # correct ring bond data 205: ok 15052 # correct ring bond data 205: ok 15053 # correct ring bond data 205: ok 15054 # correct ring bond data 205: ok 15055 # correct ring bond data 205: ok 15056 # correct ring bond data 205: ok 15057 # correct ring bond data 205: ok 15058 # SSSR size matches reference 205: ok 15059 # correct SSSR count 205: ok 15060 # ring membership passed 205: ok 15061 # correct SSSR count 205: ok 15062 # ring membership passed 205: ok 15063 # correct SSSR count 205: ok 15064 # ring membership passed 205: ok 15065 # correct SSSR count 205: ok 15066 # ring membership passed 205: ok 15067 # correct SSSR count 205: ok 15068 # ring membership passed 205: ok 15069 # correct SSSR count 205: ok 15070 # ring membership passed 205: ok 15071 # correct SSSR count 205: ok 15072 # ring membership passed 205: ok 15073 # correct SSSR count 205: ok 15074 # ring membership passed 205: ok 15075 # correct SSSR count 205: ok 15076 # ring membership passed 205: ok 15077 # correct SSSR count 205: ok 15078 # ring membership passed 205: ok 15079 # correct SSSR count 205: ok 15080 # ring membership passed 205: ok 15081 # correct SSSR count 205: ok 15082 # ring membership passed 205: ok 15083 # correct SSSR count 205: ok 15084 # ring membership passed 205: ok 15085 # correct SSSR count 205: ok 15086 # ring membership passed 205: ok 15087 # correct SSSR count 205: ok 15088 # ring membership passed 205: ok 15089 # correct SSSR count 205: ok 15090 # ring membership passed 205: ok 15091 # correct SSSR count 205: ok 15092 # ring membership passed 205: ok 15093 # correct SSSR count 205: ok 15094 # ring membership passed 205: ok 15095 # correct ring bond data 205: ok 15096 # correct ring bond data 205: ok 15097 # correct ring bond data 205: ok 15098 # correct ring bond data 205: ok 15099 # correct ring bond data 205: ok 15100 # correct ring bond data 205: ok 15101 # correct ring bond data 205: ok 15102 # correct ring bond data 205: ok 15103 # correct ring bond data 205: ok 15104 # correct ring bond data 205: ok 15105 # correct ring bond data 205: ok 15106 # correct ring bond data 205: ok 15107 # correct ring bond data 205: ok 15108 # correct ring bond data 205: ok 15109 # correct ring bond data 205: ok 15110 # correct ring bond data 205: ok 15111 # correct ring bond data 205: ok 15112 # correct ring bond data 205: ok 15113 # SSSR size matches reference 205: ok 15114 # correct SSSR count 205: ok 15115 # ring membership passed 205: ok 15116 # correct SSSR count 205: ok 15117 # ring membership passed 205: ok 15118 # correct SSSR count 205: ok 15119 # ring membership passed 205: ok 15120 # correct SSSR count 205: ok 15121 # ring membership passed 205: ok 15122 # correct SSSR count 205: ok 15123 # ring membership passed 205: ok 15124 # correct SSSR count 205: ok 15125 # ring membership passed 205: ok 15126 # correct SSSR count 205: ok 15127 # ring membership passed 205: ok 15128 # correct SSSR count 205: ok 15129 # ring membership passed 205: ok 15130 # correct SSSR count 205: ok 15131 # ring membership passed 205: ok 15132 # correct SSSR count 205: ok 15133 # ring membership passed 205: ok 15134 # correct SSSR count 205: ok 15135 # ring membership passed 205: ok 15136 # correct SSSR count 205: ok 15137 # ring membership passed 205: ok 15138 # correct SSSR count 205: ok 15139 # ring membership passed 205: ok 15140 # correct SSSR count 205: ok 15141 # ring membership passed 205: ok 15142 # correct SSSR count 205: ok 15143 # ring membership passed 205: ok 15144 # correct SSSR count 205: ok 15145 # ring membership passed 205: ok 15146 # correct ring bond data 205: ok 15147 # correct ring bond data 205: ok 15148 # correct ring bond data 205: ok 15149 # correct ring bond data 205: ok 15150 # correct ring bond data 205: ok 15151 # correct ring bond data 205: ok 15152 # correct ring bond data 205: ok 15153 # correct ring bond data 205: ok 15154 # correct ring bond data 205: ok 15155 # correct ring bond data 205: ok 15156 # correct ring bond data 205: ok 15157 # correct ring bond data 205: ok 15158 # correct ring bond data 205: ok 15159 # correct ring bond data 205: ok 15160 # correct ring bond data 205: ok 15161 # correct ring bond data 205: ok 15162 # correct ring bond data 205: ok 15163 # correct ring bond data 205: ok 15164 # correct ring bond data 205: ok 15165 # correct ring bond data 205: ok 15166 # correct ring bond data 205: ok 15167 # correct ring bond data 205: ok 15168 # SSSR size matches reference 205: ok 15169 # correct SSSR count 205: ok 15170 # ring membership passed 205: ok 15171 # correct SSSR count 205: ok 15172 # ring membership passed 205: ok 15173 # correct SSSR count 205: ok 15174 # ring membership passed 205: ok 15175 # correct SSSR count 205: ok 15176 # ring membership passed 205: ok 15177 # correct SSSR count 205: ok 15178 # ring membership passed 205: ok 15179 # correct SSSR count 205: ok 15180 # ring membership passed 205: ok 15181 # correct SSSR count 205: ok 15182 # ring membership passed 205: ok 15183 # correct SSSR count 205: ok 15184 # ring membership passed 205: ok 15185 # correct SSSR count 205: ok 15186 # ring membership passed 205: ok 15187 # correct SSSR count 205: ok 15188 # ring membership passed 205: ok 15189 # correct SSSR count 205: ok 15190 # ring membership passed 205: ok 15191 # correct SSSR count 205: ok 15192 # ring membership passed 205: ok 15193 # correct SSSR count 205: ok 15194 # ring membership passed 205: ok 15195 # correct SSSR count 205: ok 15196 # ring membership passed 205: ok 15197 # correct SSSR count 205: ok 15198 # ring membership passed 205: ok 15199 # correct SSSR count 205: ok 15200 # ring membership passed 205: ok 15201 # correct SSSR count 205: ok 15202 # ring membership passed 205: ok 15203 # correct SSSR count 205: ok 15204 # ring membership passed 205: ok 15205 # correct SSSR count 205: ok 15206 # ring membership passed 205: ok 15207 # correct ring bond data 205: ok 15208 # correct ring bond data 205: ok 15209 # correct ring bond data 205: ok 15210 # correct ring bond data 205: ok 15211 # correct ring bond data 205: ok 15212 # correct ring bond data 205: ok 15213 # correct ring bond data 205: ok 15214 # correct ring bond data 205: ok 15215 # correct ring bond data 205: ok 15216 # correct ring bond data 205: ok 15217 # correct ring bond data 205: ok 15218 # correct ring bond data 205: ok 15219 # correct ring bond data 205: ok 15220 # correct ring bond data 205: ok 15221 # correct ring bond data 205: ok 15222 # correct ring bond data 205: ok 15223 # correct ring bond data 205: ok 15224 # correct ring bond data 205: ok 15225 # correct ring bond data 205: ok 15226 # correct ring bond data 205: ok 15227 # correct ring bond data 205: ok 15228 # correct ring bond data 205: ok 15229 # SSSR size matches reference 205: ok 15230 # correct SSSR count 205: ok 15231 # ring membership passed 205: ok 15232 # correct SSSR count 205: ok 15233 # ring membership passed 205: ok 15234 # correct SSSR count 205: ok 15235 # ring membership passed 205: ok 15236 # correct SSSR count 205: ok 15237 # ring membership passed 205: ok 15238 # correct SSSR count 205: ok 15239 # ring membership passed 205: ok 15240 # correct SSSR count 205: ok 15241 # ring membership passed 205: ok 15242 # correct SSSR count 205: ok 15243 # ring membership passed 205: ok 15244 # correct SSSR count 205: ok 15245 # ring membership passed 205: ok 15246 # correct SSSR count 205: ok 15247 # ring membership passed 205: ok 15248 # correct SSSR count 205: ok 15249 # ring membership passed 205: ok 15250 # correct SSSR count 205: ok 15251 # ring membership passed 205: ok 15252 # correct SSSR count 205: ok 15253 # ring membership passed 205: ok 15254 # correct SSSR count 205: ok 15255 # ring membership passed 205: ok 15256 # correct SSSR count 205: ok 15257 # ring membership passed 205: ok 15258 # correct SSSR count 205: ok 15259 # ring membership passed 205: ok 15260 # correct SSSR count 205: ok 15261 # ring membership passed 205: ok 15262 # correct SSSR count 205: ok 15263 # ring membership passed 205: ok 15264 # correct SSSR count 205: ok 15265 # ring membership passed 205: ok 15266 # correct SSSR count 205: ok 15267 # ring membership passed 205: ok 15268 # correct ring bond data 205: ok 15269 # correct ring bond data 205: ok 15270 # correct ring bond data 205: ok 15271 # correct ring bond data 205: ok 15272 # correct ring bond data 205: ok 15273 # correct ring bond data 205: ok 15274 # correct ring bond data 205: ok 15275 # correct ring bond data 205: ok 15276 # correct ring bond data 205: ok 15277 # correct ring bond data 205: ok 15278 # correct ring bond data 205: ok 15279 # correct ring bond data 205: ok 15280 # correct ring bond data 205: ok 15281 # correct ring bond data 205: ok 15282 # correct ring bond data 205: ok 15283 # correct ring bond data 205: ok 15284 # correct ring bond data 205: ok 15285 # correct ring bond data 205: ok 15286 # correct ring bond data 205: ok 15287 # correct ring bond data 205: ok 15288 # correct ring bond data 205: ok 15289 # SSSR size matches reference 205: ok 15290 # correct SSSR count 205: ok 15291 # ring membership passed 205: ok 15292 # correct SSSR count 205: ok 15293 # ring membership passed 205: ok 15294 # correct SSSR count 205: ok 15295 # ring membership passed 205: ok 15296 # correct SSSR count 205: ok 15297 # ring membership passed 205: ok 15298 # correct SSSR count 205: ok 15299 # ring membership passed 205: ok 15300 # correct SSSR count 205: ok 15301 # ring membership passed 205: ok 15302 # correct SSSR count 205: ok 15303 # ring membership passed 205: ok 15304 # correct SSSR count 205: ok 15305 # ring membership passed 205: ok 15306 # correct SSSR count 205: ok 15307 # ring membership passed 205: ok 15308 # correct SSSR count 205: ok 15309 # ring membership passed 205: ok 15310 # correct SSSR count 205: ok 15311 # ring membership passed 205: ok 15312 # correct SSSR count 205: ok 15313 # ring membership passed 205: ok 15314 # correct SSSR count 205: ok 15315 # ring membership passed 205: ok 15316 # correct SSSR count 205: ok 15317 # ring membership passed 205: ok 15318 # correct SSSR count 205: ok 15319 # ring membership passed 205: ok 15320 # correct SSSR count 205: ok 15321 # ring membership passed 205: ok 15322 # correct SSSR count 205: ok 15323 # ring membership passed 205: ok 15324 # correct SSSR count 205: ok 15325 # ring membership passed 205: ok 15326 # correct ring bond data 205: ok 15327 # correct ring bond data 205: ok 15328 # correct ring bond data 205: ok 15329 # correct ring bond data 205: ok 15330 # correct ring bond data 205: ok 15331 # correct ring bond data 205: ok 15332 # correct ring bond data 205: ok 15333 # correct ring bond data 205: ok 15334 # correct ring bond data 205: ok 15335 # correct ring bond data 205: ok 15336 # correct ring bond data 205: ok 15337 # correct ring bond data 205: ok 15338 # correct ring bond data 205: ok 15339 # correct ring bond data 205: ok 15340 # correct ring bond data 205: ok 15341 # correct ring bond data 205: ok 15342 # correct ring bond data 205: ok 15343 # correct ring bond data 205: ok 15344 # SSSR size matches reference 205: ok 15345 # correct SSSR count 205: ok 15346 # ring membership passed 205: ok 15347 # correct SSSR count 205: ok 15348 # ring membership passed 205: ok 15349 # correct SSSR count 205: ok 15350 # ring membership passed 205: ok 15351 # correct SSSR count 205: ok 15352 # ring membership passed 205: ok 15353 # correct SSSR count 205: ok 15354 # ring membership passed 205: ok 15355 # correct SSSR count 205: ok 15356 # ring membership passed 205: ok 15357 # correct SSSR count 205: ok 15358 # ring membership passed 205: ok 15359 # correct SSSR count 205: ok 15360 # ring membership passed 205: ok 15361 # correct SSSR count 205: ok 15362 # ring membership passed 205: ok 15363 # correct SSSR count 205: ok 15364 # ring membership passed 205: ok 15365 # correct SSSR count 205: ok 15366 # ring membership passed 205: ok 15367 # correct SSSR count 205: ok 15368 # ring membership passed 205: ok 15369 # correct SSSR count 205: ok 15370 # ring membership passed 205: ok 15371 # correct SSSR count 205: ok 15372 # ring membership passed 205: ok 15373 # correct SSSR count 205: ok 15374 # ring membership passed 205: ok 15375 # correct SSSR count 205: ok 15376 # ring membership passed 205: ok 15377 # correct ring bond data 205: ok 15378 # correct ring bond data 205: ok 15379 # correct ring bond data 205: ok 15380 # correct ring bond data 205: ok 15381 # correct ring bond data 205: ok 15382 # correct ring bond data 205: ok 15383 # correct ring bond data 205: ok 15384 # correct ring bond data 205: ok 15385 # correct ring bond data 205: ok 15386 # correct ring bond data 205: ok 15387 # correct ring bond data 205: ok 15388 # correct ring bond data 205: ok 15389 # correct ring bond data 205: ok 15390 # correct ring bond data 205: ok 15391 # correct ring bond data 205: ok 15392 # correct ring bond data 205: ok 15393 # SSSR size matches reference 205: ok 15394 # correct SSSR count 205: ok 15395 # ring membership passed 205: ok 15396 # correct SSSR count 205: ok 15397 # ring membership passed 205: ok 15398 # correct SSSR count 205: ok 15399 # ring membership passed 205: ok 15400 # correct SSSR count 205: ok 15401 # ring membership passed 205: ok 15402 # correct SSSR count 205: ok 15403 # ring membership passed 205: ok 15404 # correct SSSR count 205: ok 15405 # ring membership passed 205: ok 15406 # correct SSSR count 205: ok 15407 # ring membership passed 205: ok 15408 # correct SSSR count 205: ok 15409 # ring membership passed 205: ok 15410 # correct SSSR count 205: ok 15411 # ring membership passed 205: ok 15412 # correct SSSR count 205: ok 15413 # ring membership passed 205: ok 15414 # correct SSSR count 205: ok 15415 # ring membership passed 205: ok 15416 # correct SSSR count 205: ok 15417 # ring membership passed 205: ok 15418 # correct SSSR count 205: ok 15419 # ring membership passed 205: ok 15420 # correct SSSR count 205: ok 15421 # ring membership passed 205: ok 15422 # correct SSSR count 205: ok 15423 # ring membership passed 205: ok 15424 # correct ring bond data 205: ok 15425 # correct ring bond data 205: ok 15426 # correct ring bond data 205: ok 15427 # correct ring bond data 205: ok 15428 # correct ring bond data 205: ok 15429 # correct ring bond data 205: ok 15430 # correct ring bond data 205: ok 15431 # correct ring bond data 205: ok 15432 # correct ring bond data 205: ok 15433 # correct ring bond data 205: ok 15434 # correct ring bond data 205: ok 15435 # correct ring bond data 205: ok 15436 # correct ring bond data 205: ok 15437 # correct ring bond data 205: ok 15438 # correct ring bond data 205: ok 15439 # correct ring bond data 205: ok 15440 # correct ring bond data 205: ok 15441 # correct ring bond data 205: ok 15442 # correct ring bond data 205: ok 15443 # SSSR size matches reference 205: ok 15444 # correct SSSR count 205: ok 15445 # ring membership passed 205: ok 15446 # correct SSSR count 205: ok 15447 # ring membership passed 205: ok 15448 # correct SSSR count 205: ok 15449 # ring membership passed 205: ok 15450 # correct SSSR count 205: ok 15451 # ring membership passed 205: ok 15452 # correct SSSR count 205: ok 15453 # ring membership passed 205: ok 15454 # correct SSSR count 205: ok 15455 # ring membership passed 205: ok 15456 # correct SSSR count 205: ok 15457 # ring membership passed 205: ok 15458 # correct SSSR count 205: ok 15459 # ring membership passed 205: ok 15460 # correct SSSR count 205: ok 15461 # ring membership passed 205: ok 15462 # correct SSSR count 205: ok 15463 # ring membership passed 205: ok 15464 # correct SSSR count 205: ok 15465 # ring membership passed 205: ok 15466 # correct SSSR count 205: ok 15467 # ring membership passed 205: ok 15468 # correct SSSR count 205: ok 15469 # ring membership passed 205: ok 15470 # correct SSSR count 205: ok 15471 # ring membership passed 205: ok 15472 # correct SSSR count 205: ok 15473 # ring membership passed 205: ok 15474 # correct SSSR count 205: ok 15475 # ring membership passed 205: ok 15476 # correct SSSR count 205: ok 15477 # ring membership passed 205: ok 15478 # correct ring bond data 205: ok 15479 # correct ring bond data 205: ok 15480 # correct ring bond data 205: ok 15481 # correct ring bond data 205: ok 15482 # correct ring bond data 205: ok 15483 # correct ring bond data 205: ok 15484 # correct ring bond data 205: ok 15485 # correct ring bond data 205: ok 15486 # correct ring bond data 205: ok 15487 # correct ring bond data 205: ok 15488 # correct ring bond data 205: ok 15489 # correct ring bond data 205: ok 15490 # SSSR size matches reference 205: ok 15491 # correct SSSR count 205: ok 15492 # ring membership passed 205: ok 15493 # correct SSSR count 205: ok 15494 # ring membership passed 205: ok 15495 # correct SSSR count 205: ok 15496 # ring membership passed 205: ok 15497 # correct SSSR count 205: ok 15498 # ring membership passed 205: ok 15499 # correct SSSR count 205: ok 15500 # ring membership passed 205: ok 15501 # correct SSSR count 205: ok 15502 # ring membership passed 205: ok 15503 # correct SSSR count 205: ok 15504 # ring membership passed 205: ok 15505 # correct SSSR count 205: ok 15506 # ring membership passed 205: ok 15507 # correct SSSR count 205: ok 15508 # ring membership passed 205: ok 15509 # correct SSSR count 205: ok 15510 # ring membership passed 205: ok 15511 # correct SSSR count 205: ok 15512 # ring membership passed 205: ok 15513 # correct ring bond data 205: ok 15514 # correct ring bond data 205: ok 15515 # correct ring bond data 205: ok 15516 # correct ring bond data 205: ok 15517 # correct ring bond data 205: ok 15518 # correct ring bond data 205: ok 15519 # correct ring bond data 205: ok 15520 # correct ring bond data 205: ok 15521 # correct ring bond data 205: ok 15522 # correct ring bond data 205: ok 15523 # correct ring bond data 205: ok 15524 # correct ring bond data 205: ok 15525 # correct ring bond data 205: ok 15526 # correct ring bond data 205: ok 15527 # correct ring bond data 205: ok 15528 # correct ring bond data 205: ok 15529 # correct ring bond data 205: ok 15530 # correct ring bond data 205: ok 15531 # correct ring bond data 205: ok 15532 # correct ring bond data 205: ok 15533 # correct ring bond data 205: ok 15534 # correct ring bond data 205: ok 15535 # SSSR size matches reference 205: ok 15536 # correct SSSR count 205: ok 15537 # ring membership passed 205: ok 15538 # correct SSSR count 205: ok 15539 # ring membership passed 205: ok 15540 # correct SSSR count 205: ok 15541 # ring membership passed 205: ok 15542 # correct SSSR count 205: ok 15543 # ring membership passed 205: ok 15544 # correct SSSR count 205: ok 15545 # ring membership passed 205: ok 15546 # correct SSSR count 205: ok 15547 # ring membership passed 205: ok 15548 # correct SSSR count 205: ok 15549 # ring membership passed 205: ok 15550 # correct SSSR count 205: ok 15551 # ring membership passed 205: ok 15552 # correct SSSR count 205: ok 15553 # ring membership passed 205: ok 15554 # correct SSSR count 205: ok 15555 # ring membership passed 205: ok 15556 # correct SSSR count 205: ok 15557 # ring membership passed 205: ok 15558 # correct SSSR count 205: ok 15559 # ring membership passed 205: ok 15560 # correct SSSR count 205: ok 15561 # ring membership passed 205: ok 15562 # correct SSSR count 205: ok 15563 # ring membership passed 205: ok 15564 # correct SSSR count 205: ok 15565 # ring membership passed 205: ok 15566 # correct SSSR count 205: ok 15567 # ring membership passed 205: ok 15568 # correct SSSR count 205: ok 15569 # ring membership passed 205: ok 15570 # correct SSSR count 205: ok 15571 # ring membership passed 205: ok 15572 # correct SSSR count 205: ok 15573 # ring membership passed 205: ok 15574 # correct ring bond data 205: ok 15575 # correct ring bond data 205: ok 15576 # correct ring bond data 205: ok 15577 # correct ring bond data 205: ok 15578 # correct ring bond data 205: ok 15579 # correct ring bond data 205: ok 15580 # correct ring bond data 205: ok 15581 # correct ring bond data 205: ok 15582 # correct ring bond data 205: ok 15583 # correct ring bond data 205: ok 15584 # correct ring bond data 205: ok 15585 # correct ring bond data 205: ok 15586 # correct ring bond data 205: ok 15587 # correct ring bond data 205: ok 15588 # correct ring bond data 205: ok 15589 # correct ring bond data 205: ok 15590 # correct ring bond data 205: ok 15591 # correct ring bond data 205: ok 15592 # correct ring bond data 205: ok 15593 # correct ring bond data 205: ok 15594 # SSSR size matches reference 205: ok 15595 # correct SSSR count 205: ok 15596 # ring membership passed 205: ok 15597 # correct SSSR count 205: ok 15598 # ring membership passed 205: ok 15599 # correct SSSR count 205: ok 15600 # ring membership passed 205: ok 15601 # correct SSSR count 205: ok 15602 # ring membership passed 205: ok 15603 # correct SSSR count 205: ok 15604 # ring membership passed 205: ok 15605 # correct SSSR count 205: ok 15606 # ring membership passed 205: ok 15607 # correct SSSR count 205: ok 15608 # ring membership passed 205: ok 15609 # correct SSSR count 205: ok 15610 # ring membership passed 205: ok 15611 # correct SSSR count 205: ok 15612 # ring membership passed 205: ok 15613 # correct SSSR count 205: ok 15614 # ring membership passed 205: ok 15615 # correct SSSR count 205: ok 15616 # ring membership passed 205: ok 15617 # correct SSSR count 205: ok 15618 # ring membership passed 205: ok 15619 # correct SSSR count 205: ok 15620 # ring membership passed 205: ok 15621 # correct SSSR count 205: ok 15622 # ring membership passed 205: ok 15623 # correct SSSR count 205: ok 15624 # ring membership passed 205: ok 15625 # correct SSSR count 205: ok 15626 # ring membership passed 205: ok 15627 # correct SSSR count 205: ok 15628 # ring membership passed 205: ok 15629 # correct SSSR count 205: ok 15630 # ring membership passed 205: ok 15631 # correct SSSR count 205: ok 15632 # ring membership passed 205: ok 15633 # correct ring bond data 205: ok 15634 # correct ring bond data 205: ok 15635 # correct ring bond data 205: ok 15636 # correct ring bond data 205: ok 15637 # correct ring bond data 205: ok 15638 # correct ring bond data 205: ok 15639 # SSSR size matches reference 205: ok 15640 # correct SSSR count 205: ok 15641 # ring membership passed 205: ok 15642 # correct SSSR count 205: ok 15643 # ring membership passed 205: ok 15644 # correct SSSR count 205: ok 15645 # ring membership passed 205: ok 15646 # correct SSSR count 205: ok 15647 # ring membership passed 205: ok 15648 # correct SSSR count 205: ok 15649 # ring membership passed 205: ok 15650 # correct SSSR count 205: ok 15651 # ring membership passed 205: ok 15652 # correct SSSR count 205: ok 15653 # ring membership passed 205: ok 15654 # correct ring bond data 205: ok 15655 # correct ring bond data 205: ok 15656 # correct ring bond data 205: ok 15657 # correct ring bond data 205: ok 15658 # correct ring bond data 205: ok 15659 # correct ring bond data 205: ok 15660 # SSSR size matches reference 205: ok 15661 # correct SSSR count 205: ok 15662 # ring membership passed 205: ok 15663 # correct SSSR count 205: ok 15664 # ring membership passed 205: ok 15665 # correct SSSR count 205: ok 15666 # ring membership passed 205: ok 15667 # correct SSSR count 205: ok 15668 # ring membership passed 205: ok 15669 # correct SSSR count 205: ok 15670 # ring membership passed 205: ok 15671 # correct SSSR count 205: ok 15672 # ring membership passed 205: ok 15673 # correct SSSR count 205: ok 15674 # ring membership passed 205: ok 15675 # correct ring bond data 205: ok 15676 # correct ring bond data 205: ok 15677 # SSSR size matches reference 205: ok 15678 # correct SSSR count 205: ok 15679 # ring membership passed 205: ok 15680 # correct SSSR count 205: ok 15681 # ring membership passed 205: ok 15682 # correct SSSR count 205: ok 15683 # ring membership passed 205: 1..15683 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o36_607.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o37_653.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o39_780.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4r_787.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5b_esi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5c_cr9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5e_132.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5m_336.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5r_fr9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6f_sin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6h_w37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6i_0hz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6k_mn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6q_r17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6r_r19.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o79_r23.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7a_gdl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7g_npy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7p_ndh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o86_lpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9u_adz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9v_sng.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oad_mqd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oar_azn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oax_anq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oay_fur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ob2_kir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ocb_flg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od7_suw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od9_bnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oda_bdu.sdf 206: # Testing SMARTS... 206: ok 1 # molecule passed tests 206: ok 2 # molecule passed tests 206: ok 3 # molecule passed tests 206: ok 4 # molecule passed tests 206: ok 5 # molecule passed tests 206: ok 6 # molecule passed tests 206: ok 7 # molecule passed tests 206: ok 8 # molecule passed tests 206: ok 9 # molecule passed tests 206: ok 10 # molecule passed tests 206: ok 11 # molecule passed tests 206: ok 12 # molecule passed tests 206: ok 13 # molecule passed tests 206: ok 14 # molecule passed tests 206: ok 15 # molecule passed tests 206: ok 16 # molecule passed tests 206: ok 17 # molecule passed tests 206: ok 18 # molecule passed tests 206: ok 19 # molecule passed tests 206: ok 20 # molecule passed tests 206: ok 21 # molecule passed tests 206: ok 22 # molecule passed tests 206: ok 23 # molecule passed tests 206: ok 24 # molecule passed tests 206: ok 25 # molecule passed tests 206: ok 26 # molecule passed tests 206: ok 27 # molecule passed tests 206: ok 28 # molecule passed tests 206: ok 29 # molecule passed tests 206: ok 30 # molecule passed tests 206: ok 31 # molecule passed tests 206: ok 32 # molecule passed tests 206: ok 33 # molecule passed tests 206: ok 34 # molecule passed tests 206: ok 35 # molecule passed tests 206: ok 36 # molecule passed tests 206: ok 37 # molecule passed tests 206: ok 38 # molecule passed tests 206: ok 39 # molecule passed tests 206: ok 40 # molecule passed tests 206: ok 41 # molecule passed tests 206: ok 42 # molecule passed tests 206: ok 43 # molecule passed tests 206: ok 44 # molecule passed tests 206: ok 45 # molecule passed tests 206: ok 46 # molecule passed tests 206: ok 47 # molecule passed tests 206: ok 48 # molecule passed tests 206: ok 49 # molecule passed tests 206: ok 50 # molecule passed tests 206: ok 51 # molecule passed tests 206: ok 52 # molecule passed tests 206: ok 53 # molecule passed tests 206: ok 54 # molecule passed tests 206: ok 55 # molecule passed tests 206: ok 56 # molecule passed tests 206: ok 57 # molecule passed tests 206: ok 58 # molecule passed tests 206: ok 59 # molecule passed tests 206: ok 60 # molecule passed tests 206: ok 61 # molecule passed tests 206: ok 62 # molecule passed tests 206: ok 63 # molecule passed tests 206: ok 64 # molecule passed tests 206: ok 65 # molecule passed tests 206: ok 66 # molecule passed tests 206: ok 67 # molecule passed tests 206: ok 68 # molecule passed tests 206: ok 69 # molecule passed tests 206: ok 70 # molecule passed tests 206: ok 71 # molecule passed tests 206: ok 72 # molecule passed tests 206: ok 73 # molecule passed tests 206: ok 74 # molecule passed tests 206: ok 75 # molecule passed tests 206: ok 76 # molecule passed tests 206: ok 77 # molecule passed tests 206: ok 78 # molecule passed tests 206: ok 79 # molecule passed tests 206: ok 80 # molecule passed tests 206: ok 81 # molecule passed tests 206: ok 82 # molecule passed tests 206: ok 83 # molecule passed tests 206: ok 84 # molecule passed tests 206: ok 85 # molecule passed tests 206: ok 86 # molecule passed tests 206: ok 87 # molecule passed tests 206: ok 88 # molecule passed tests 206: ok 89 # molecule passed tests 206: ok 90 # molecule passed tests 206: ok 91 # molecule passed tests 206: ok 92 # molecule passed tests 206: ok 93 # molecule passed tests 206: ok 94 # molecule passed tests 206: ok 95 # molecule passed tests 206: ok 96 # molecule passed tests 206: ok 97 # molecule passed tests 206: ok 98 # molecule passed tests 206: ok 99 # molecule passed tests 206: ok 100 # molecule passed tests 206: ok 101 # molecule passed tests 206: ok 102 # molecule passed tests 206: ok 103 # molecule passed tests 206: ok 104 # molecule passed tests 206: ok 105 # molecule passed tests 206: ok 106 # molecule passed tests 206: ok 107 # molecule passed tests 206: ok 108 # molecule passed tests 206: ok 109 # molecule passed tests 206: ok 110 # molecule passed tests 206: ok 111 # molecule passed tests 206: ok 112 # molecule passed tests 206: ok 113 # molecule passed tests 206: ok 114 # molecule passed tests 206: ok 115 # molecule passed tests 206: ok 116 # molecule passed tests 206: ok 117 # molecule passed tests 206: ok 118 # molecule passed tests 206: ok 119 # molecule passed tests 206: ok 120 # molecule passed tests 206: ok 121 # molecule passed tests 206: ok 122 # molecule passed tests 206: ok 123 # molecule passed tests 206: ok 124 # molecule passed tests 206: ok 125 # molecule passed tests 206: ok 126 # molecule passed tests 206: ok 127 # molecule passed tests 206: ok 128 # molecule passed tests 206: ok 129 # molecule passed tests 206: ok 130 # molecule passed tests 206: ok 131 # molecule passed tests 206: ok 132 # molecule passed tests 206: ok 133 # molecule passed tests 206: ok 134 # molecule passed tests 206: ok 135 # molecule passed tests 206: ok 136 # molecule passed tests 206: ok 137 # molecule passed tests 206: ok 138 # molecule passed tests 206: ok 139 # molecule passed tests 206: ok 140 # molecule passed tests 206: ok 141 # molecule passed tests 206: ok 142 # molecule passed tests 206: ok 143 # molecule passed tests 206: ok 144 # molecule passed tests 206: ok 145 # molecule passed tests 206: ok 146 # molecule passed tests 206: ok 147 # molecule passed tests 206: ok 148 # molecule passed tests 206: ok 149 # molecule passed tests 206: ok 150 # molecule passed tests 206: ok 151 # molecule passed tests 206: ok 152 # molecule passed tests 206: ok 153 # molecule passed tests 206: ok 154 # molecule passed tests 206: ok 155 # molecule passed tests 206: ok 156 # molecule passed tests 206: ok 157 # molecule passed tests 206: ok 158 # molecule passed tests 206: ok 159 # molecule passed tests 206: ok 160 # molecule passed tests 206: ok 161 # molecule passed tests 206: ok 162 # molecule passed tests 206: ok 163 # molecule passed tests 206: ok 164 # molecule passed tests 206: ok 165 # molecule passed tests 206: ok 166 # molecule passed tests 206: ok 167 # molecule passed tests 206: ok 168 # molecule passed tests 206: ok 169 # molecule passed tests 206: ok 170 # molecule passed tests 206: ok 171 # molecule passed tests 206: ok 172 # molecule passed tests 206: ok 173 # molecule passed tests 206: ok 174 # molecule passed tests 206: ok 175 # molecule passed tests 206: ok 176 # molecule passed tests 206: ok 177 # molecule passed tests 206: ok 178 # molecule passed tests 206: ok 179 # molecule passed tests 206: ok 180 # molecule passed tests 206: ok 181 # molecule passed tests 206: ok 182 # molecule passed tests 206: ok 183 # molecule passed tests 206: ok 184 # molecule passed tests 206: ok 185 # molecule passed tests 206: ok 186 # molecule passed tests 206: ok 187 # molecule passed tests 206: ok 188 # molecule passed tests 206: ok 189 # molecule passed tests 206: ok 190 # molecule passed tests 206: ok 191 # molecule passed tests 206: ok 192 # molecule passed tests 206: ok 193 # molecule passed tests 206: ok 194 # molecule passed tests 206: ok 195 # molecule passed tests 206: ok 196 # molecule passed tests 206: ok 197 # molecule passed tests 206: ok 198 # molecule passed tests 206: ok 199 # molecule passed tests 206: ok 200 # molecule passed tests 206: ok 201 # molecule passed tests 206: ok 202 # molecule passed tests 206: ok 203 # molecule passed tests 206: ok 204 # molecule passed tests 206: ok 205 # molecule passed tests 206: ok 206 # molecule passed tests 206: ok 207 # molecule passed tests 206: ok 208 # molecule passed tests 206: ok 209 # molecule passed tests 206: ok 210 # molecule passed tests 206: ok 211 # molecule passed tests 206: ok 212 # molecule passed tests 206: ok 213 # molecule passed tests 206: ok 214 # molecule passed tests 206: ok 215 # molecule passed tests 206: ok 216 # molecule passed tests 206: ok 217 # molecule passed tests 206: ok 218 # molecule passed tests 206: ok 219 # molecule passed tests 206: ok 220 # molecule passed tests 206: ok 221 # molecule passed tests 206: ok 222 # molecule passed tests 206: ok 223 # molecule passed tests 206: ok 224 # molecule passed tests 206: ok 225 # molecule passed tests 206: ok 226 # molecule passed tests 206: ok 227 # molecule passed tests 206: ok 228 # molecule passed tests 206: ok 229 # molecule passed tests 206: ok 230 # molecule passed tests 206: ok 231 # molecule passed tests 206: ok 232 # molecule passed tests 206: ok 233 # molecule passed tests 206: ok 234 # molecule passed tests 206: ok 235 # molecule passed tests 206: ok 236 # molecule passed tests 206: ok 237 # molecule passed tests 206: ok 238 # molecule passed tests 206: ok 239 # molecule passed tests 206: ok 240 # molecule passed tests 206: ok 241 # molecule passed tests 206: ok 242 # molecule passed tests 206: ok 243 # molecule passed tests 206: ok 244 # molecule passed tests 206: ok 245 # molecule passed tests 206: ok 246 # molecule passed tests 206: ok 247 # molecule passed tests 206: ok 248 # molecule passed tests 206: ok 249 # molecule passed tests 206: ok 250 # molecule passed tests 206: ok 251 # molecule passed tests 206: ok 252 # molecule passed tests 206: ok 253 # molecule passed tests 206: ok 254 # molecule passed tests 206: ok 255 # molecule passed tests 206: ok 256 # molecule passed tests 206: ok 257 # molecule passed tests 206: ok 258 # molecule passed tests 206: ok 259 # molecule passed tests 206: ok 260 # molecule passed tests 206: ok 261 # molecule passed tests 206: ok 262 # molecule passed tests 206: ok 263 # molecule passed tests 206: ok 264 # molecule passed tests 206: ok 265 # molecule passed tests 206: ok 266 # molecule passed tests 206: ok 267 # molecule passed tests 206: ok 268 # molecule passed tests 206: ok 269 # molecule passed tests 206: ok 270 # molecule passed tests 206: ok 271 # molecule passed tests 206: ok 272 # molecule passed tests 206: 1..272 177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09) 177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07) 177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01) 177: torsion ( 1.423, -0.373, -0.128) ( 1.423, -0.373, -0.128) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.032, 0.080, 6.647) ( 7.033, 0.080, 6.647) ( 0.01, 0.00, 0.00) 177: electro ( 0.153, 0.879, 0.657) ( 0.153, 0.879, 0.657) ( 0.00, 0.00, 0.00) 177: 57 ( -0.993, 9.172, 6.879) ( -0.990, 9.180, 6.888) ( 0.32, 0.09, 0.12) 177: bond ( -0.691, 10.301, 11.010) ( -0.691, 10.308, 11.018) ( 0.01, 0.06, 0.07) 177: angle ( 1.902, -2.517, 2.472) ( 1.905, -2.516, 2.473) ( 0.13, 0.04, 0.04) 177: torsion ( -1.228, 1.073, -1.081) ( -1.228, 1.073, -1.081) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.546, 0.031, -5.692) ( -0.545, 0.031, -5.692) ( 0.03, 0.00, 0.00) 177: electro ( -0.430, 0.284, 0.170) ( -0.430, 0.284, 0.170) ( 0.00, 0.00, 0.00) 177: 58 ( -3.180, -10.598, 1.768) ( -3.177, -10.591, 1.778) ( 0.08, 0.07, 0.56) 177: bond ( -0.166, -6.219, 7.992) ( -0.166, -6.213, 8.001) ( 0.00, 0.09, 0.11) 177: angle ( -4.819, -4.069, -3.260) ( -4.816, -4.067, -3.259) ( 0.05, 0.04, 0.03) 177: torsion ( 1.374, -1.374, -1.038) ( 1.374, -1.374, -1.038) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.903, 1.531, -0.692) ( 0.903, 1.531, -0.692) ( 0.01, 0.00, 0.00) 177: electro ( -0.471, -0.467, -1.234) ( -0.471, -0.467, -1.234) ( 0.00, 0.00, 0.00) 177: 59 ( -1.672, -1.065, -14.649) ( -1.669, -1.057, -14.640) ( 0.19, 0.73, 0.06) 177: bond ( 1.255, 11.287, -12.325) ( 1.255, 11.294, -12.318) ( 0.01, 0.06, 0.06) 177: angle ( -0.945, 0.841, 0.675) ( -0.942, 0.842, 0.676) ( 0.24, 0.09, 0.06) 177: torsion ( 2.095, -1.868, -1.500) ( 2.095, -1.868, -1.500) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.139, -11.853, -2.429) ( -4.138, -11.853, -2.428) ( 0.01, 0.00, 0.00) 177: electro ( 0.062, 0.529, 0.929) ( 0.062, 0.529, 0.929) ( 0.00, 0.00, 0.00) 177: 60 ( 4.180, 0.851, 15.801) ( 4.183, 0.856, 15.812) ( 0.08, 0.44, 0.07) 177: bond ( 1.295, 8.702, 15.115) ( 1.295, 8.705, 15.125) ( 0.01, 0.04, 0.07) 177: angle ( 15.182, -5.824, 2.050) ( 15.184, -5.823, 2.051) ( 0.02, 0.03, 0.02) 177: torsion ( -1.577, 2.708, -1.424) ( -1.577, 2.708, -1.424) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-10.178, -4.507, -0.246) (-10.177, -4.507, -0.246) ( 0.01, 0.00, 0.00) 177: electro ( -0.543, -0.228, 0.305) ( -0.543, -0.228, 0.305) ( 0.00, 0.00, 0.00) 177: 61 ( -3.607, -11.430, -21.611) ( -3.604, -11.416, -21.608) ( 0.08, 0.11, 0.02) 177: bond ( 0.549, -8.292, 2.402) ( 0.549, -8.280, 2.403) ( 0.01, 0.16, 0.05) 177: angle ( -2.924, -5.064, -16.780) ( -2.921, -5.064, -16.778) ( 0.08, 0.00, 0.01) 177: torsion ( -0.304, -2.407, -8.223) ( -0.304, -2.407, -8.223) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.536, 3.527, 1.222) ( -1.536, 3.527, 1.222) ( 0.02, 0.00, 0.00) 177: electro ( 0.607, 0.806, -0.231) ( 0.607, 0.806, -0.231) ( 0.00, 0.00, 0.00) 177: 62 (-13.552, 3.271, -1.933) (-13.548, 3.282, -1.929) ( 0.02, 0.35, 0.23) 177: bond ( -3.163, 10.307, -4.939) ( -3.162, 10.318, -4.937) ( 0.03, 0.10, 0.05) 177: angle ( -7.456, 1.314, 7.520) ( -7.454, 1.314, 7.522) ( 0.03, 0.04, 0.03) 177: torsion ( -2.471, -0.439, 0.665) ( -2.471, -0.439, 0.665) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.193, -8.816, -5.036) ( -1.193, -8.816, -5.036) ( 0.01, 0.00, 0.00) 177: electro ( 0.732, 0.904, -0.144) ( 0.732, 0.904, -0.144) ( 0.00, 0.00, 0.00) 177: 63 ( -1.642, 0.072, 7.768) ( -1.638, 0.075, 7.781) ( 0.26, 0.02, 0.16) 177: bond ( 3.501, 1.811, 9.381) ( 3.502, 1.811, 9.393) ( 0.05, 0.03, 0.13) 177: angle (-11.516, 2.354, 3.839) (-11.514, 2.356, 3.839) ( 0.02, 0.09, 0.01) 177: torsion ( 1.522, 1.177, -0.795) ( 1.522, 1.177, -0.795) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.241, -6.128, -4.764) ( 3.241, -6.128, -4.764) ( 0.01, 0.00, 0.00) 177: electro ( 1.610, 0.859, 0.107) ( 1.610, 0.859, 0.107) ( 0.00, 0.00, 0.00) 177: 64 ( 3.493, 9.960, 4.207) ( -nan, -nan, -nan) ( nan, nan, nan) 177: bond ( 0.723, 7.398, -1.973) ( 0.723, 7.412, -1.972) ( 0.01, 0.19, 0.05) 177: angle ( -0.023, 0.127, 0.468) ( -0.023, 0.127, 0.470) ( 0.00, 0.00, 0.09) 177: torsion ( 1.495, -0.118, 0.105) ( 1.495, -0.118, 0.105) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) 177: electro ( 1.298, 2.553, 5.608) ( 1.298, 2.553, 5.608) ( 0.00, 0.00, 0.00) 177: 65 (-32.705, 0.634, 27.276) ( -nan, -nan, -nan) ( nan, nan, nan) 177: bond (-43.371, -7.007, 0.973) (-43.356, -7.006, 0.974) ( 0.03, 0.01, 0.02) 177: angle ( 0.668, -1.382, 19.777) ( 0.668, -1.382, 19.779) ( 0.00, 0.00, 0.01) 177: torsion ( -0.829, 5.186, 0.390) ( -0.829, 5.186, 0.390) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) 177: electro ( 10.828, 3.837, 6.135) ( 10.828, 3.837, 6.135) ( 0.00, 0.00, 0.00) 177: ok 14 # gradients 177: ok 15 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-26.341, 179.695, 84.974) (-26.307, 179.722, 84.987) ( 0.13, 0.02, 0.02) 177: bond (-80.184, 67.240, 27.668) (-80.158, 67.259, 27.676) ( 0.03, 0.03, 0.03) 177: angle ( 50.759, 104.743, 70.672) ( 50.767, 104.749, 70.675) ( 0.02, 0.01, 0.00) 177: torsion ( 2.429, 7.968, -13.505) ( 2.429, 7.969, -13.502) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.643, -0.252, 0.142) ( 0.643, -0.252, 0.142) ( 0.00, 0.00, 0.00) 177: electro ( 0.012, -0.003, -0.004) ( 0.012, -0.003, -0.004) ( 0.00, 0.00, 0.00) 177: 2 (-221.600, -93.476, -82.982) (-221.567, -93.449, -82.969) ( 0.02, 0.03, 0.02) 177: bond (-162.222, -46.795, -64.231) (-162.197, -46.775, -64.224) ( 0.02, 0.04, 0.01) 177: angle (-55.886, -36.407, -31.703) (-55.878, -36.401, -31.700) ( 0.01, 0.02, 0.01) 177: torsion ( -3.084, -8.383, 14.257) ( -3.084, -8.381, 14.262) ( 0.01, 0.02, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.426, -1.691, -1.215) ( -0.426, -1.691, -1.215) ( 0.00, 0.00, 0.00) 177: electro ( 0.018, -0.201, -0.091) ( 0.018, -0.201, -0.091) ( 0.00, 0.00, 0.00) 177: 3 (733.756, -926.168, -450.739) (733.785, -926.141, -450.725) ( 0.00, 0.00, 0.00) 177: bond (715.451, -934.338, -440.862) (715.477, -934.316, -440.850) ( 0.00, 0.00, 0.00) 177: angle ( 16.605, -5.824, 12.516) ( 16.607, -5.819, 12.517) ( 0.02, 0.08, 0.01) 177: torsion ( 4.699, 13.992, -22.724) ( 4.699, 13.993, -22.722) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.952, 0.158, 0.563) ( -2.951, 0.158, 0.563) ( 0.00, 0.00, 0.00) 177: electro ( -0.047, -0.157, -0.233) ( -0.047, -0.157, -0.233) ( 0.00, 0.00, 0.00) 177: 4 (-544.374, 1014.483, 533.741) (-544.344, 1014.503, 533.751) ( 0.01, 0.00, 0.00) 177: bond (-540.835, 1016.531, 533.608) (-540.805, 1016.551, 533.618) ( 0.01, 0.00, 0.00) 177: angle ( -0.021, -0.029, -0.009) ( -0.021, -0.029, -0.009) ( 0.00, 0.00, 0.00) 177: torsion ( -1.023, -3.191, 1.716) ( -1.023, -3.190, 1.716) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.669, 1.628, -1.464) ( -1.669, 1.628, -1.463) ( 0.00, 0.01, 0.00) 177: electro ( -0.826, -0.456, -0.110) ( -0.826, -0.456, -0.110) ( 0.00, 0.00, 0.00) 177: 5 (-93.744, -300.514, -176.809) (-93.716, -300.491, -176.798) ( 0.03, 0.01, 0.01) 177: bond ( 6.436, -205.333, -129.111) ( 6.461, -205.313, -129.103) ( 0.38, 0.01, 0.01) 177: angle (-90.395, -87.897, -67.119) (-90.392, -87.894, -67.117) ( 0.00, 0.00, 0.00) 177: torsion ( -3.711, -12.855, 20.305) ( -3.711, -12.855, 20.306) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.999, 3.743, -2.154) ( -4.999, 3.743, -2.154) ( 0.00, 0.00, 0.00) 177: electro ( -1.075, 1.829, 1.270) ( -1.075, 1.828, 1.270) ( 0.00, 0.00, 0.00) 177: 6 (488.052, -1161.301, 137.157) (488.083, -1161.275, 137.161) ( 0.01, 0.00, 0.00) 177: bond (484.183, -1164.859, 131.653) (484.214, -1164.833, 131.657) ( 0.01, 0.00, 0.00) 177: angle ( 0.022, 0.028, 0.008) ( 0.022, 0.028, 0.008) ( 0.00, 0.00, 0.00) 177: torsion ( 1.048, 3.836, 6.817) ( 1.048, 3.836, 6.818) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.975, -0.747, -1.547) ( 1.975, -0.747, -1.547) ( 0.00, 0.01, 0.00) 177: electro ( 0.824, 0.441, 0.225) ( 0.824, 0.441, 0.225) ( 0.00, 0.00, 0.00) 177: 7 (120.329, 342.533, -45.999) (120.358, 342.564, -45.996) ( 0.02, 0.01, 0.01) 177: bond ( 8.785, 239.921, -25.604) ( 8.810, 239.948, -25.604) ( 0.29, 0.01, 0.00) 177: angle (105.569, 108.819, -18.888) (105.572, 108.823, -18.887) ( 0.00, 0.00, 0.00) 177: torsion ( -0.854, -1.117, 0.334) ( -0.854, -1.116, 0.336) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.877, -2.849, -2.436) ( 5.877, -2.848, -2.436) ( 0.00, 0.00, 0.00) 177: electro ( 0.952, -2.242, 0.595) ( 0.952, -2.242, 0.595) ( 0.00, 0.00, 0.00) 177: 8 ( 9.605, -199.227, 26.960) ( 9.640, -199.192, 26.965) ( 0.37, 0.02, 0.02) 177: bond ( 76.676, -75.909, 3.494) ( 76.703, -75.882, 3.494) ( 0.04, 0.04, 0.00) 177: angle (-66.537, -124.364, 14.394) (-66.528, -124.356, 14.394) ( 0.01, 0.01, 0.00) 177: torsion ( 0.153, 0.851, 8.951) ( 0.153, 0.851, 8.955) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.677, 0.189, 0.125) ( -0.677, 0.189, 0.125) ( 0.00, 0.00, 0.00) 177: electro ( -0.011, 0.005, -0.004) ( -0.011, 0.005, -0.004) ( 0.00, 0.00, 0.00) 177: 9 (234.083, 110.808, -5.687) (234.117, 110.843, -5.681) ( 0.01, 0.03, 0.09) 177: bond (168.822, 63.419, -12.849) (168.848, 63.446, -12.850) ( 0.02, 0.04, 0.00) 177: angle ( 64.031, 43.820, -7.539) ( 64.039, 43.829, -7.540) ( 0.01, 0.02, 0.00) 177: torsion ( 0.607, 1.401, 15.070) ( 0.607, 1.401, 15.076) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.642, 1.953, -0.380) ( 0.642, 1.953, -0.380) ( 0.00, 0.00, 0.00) 177: electro ( -0.018, 0.214, 0.012) ( -0.018, 0.214, 0.012) ( 0.00, 0.00, 0.00) 177: 10 (-703.642, 1063.270, -121.206) (-703.612, 1063.304, -121.199) ( 0.00, 0.00, 0.01) 177: bond (-668.979, 1057.194, -118.164) (-668.952, 1057.223, -118.160) ( 0.00, 0.00, 0.00) 177: angle (-36.514, 9.643, 24.582) (-36.512, 9.649, 24.582) ( 0.01, 0.06, 0.00) 177: torsion ( -0.835, -3.339, -28.417) ( -0.835, -3.339, -28.415) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.621, -0.462, 0.922) ( 2.621, -0.462, 0.922) ( 0.00, 0.00, 0.00) 177: electro ( 0.065, 0.232, -0.128) ( 0.065, 0.232, -0.128) ( 0.00, 0.00, 0.00) 177: 11 (-92.037, -219.425, 15.503) (-92.011, -219.395, 15.528) ( 0.03, 0.01, 0.16) 177: bond (-44.807, -79.240, 7.516) (-44.789, -79.219, 7.535) ( 0.04, 0.03, 0.25) 177: angle (-49.035, -135.591, 4.959) (-49.028, -135.582, 4.965) ( 0.02, 0.01, 0.11) 177: torsion ( 0.089, 0.165, 2.005) ( 0.089, 0.165, 2.006) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.297, -4.237, 1.078) ( 1.297, -4.237, 1.078) ( 0.01, 0.00, 0.00) 177: electro ( 0.420, -0.522, -0.056) ( 0.420, -0.522, -0.056) ( 0.00, 0.00, 0.00) 177: 12 ( -8.510, 24.281, -8.300) ( -8.498, 24.288, -8.299) ( 0.14, 0.03, 0.01) 177: bond ( 3.190, 1.811, -0.170) ( 3.201, 1.815, -0.170) ( 0.35, 0.20, 0.00) 177: angle (-13.096, 23.042, -0.548) (-13.096, 23.044, -0.548) ( 0.01, 0.01, 0.01) 177: torsion ( -0.096, -0.535, -7.539) ( -0.096, -0.535, -7.538) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.157, 0.114, 0.005) ( -0.157, 0.114, 0.005) ( 0.00, 0.00, 0.00) 177: electro ( 1.650, -0.151, -0.048) ( 1.650, -0.151, -0.048) ( 0.00, 0.00, 0.00) 177: 13 (-29.862, -44.197, 2.041) (-29.853, -44.188, 2.043) ( 0.03, 0.02, 0.08) 177: bond ( 5.580, -5.166, 0.418) ( 5.588, -5.160, 0.418) ( 0.14, 0.13, 0.00) 177: angle (-36.346, -38.897, 5.727) (-36.345, -38.895, 5.727) ( 0.00, 0.01, 0.00) 177: torsion ( -0.092, -0.424, -4.005) ( -0.092, -0.424, -4.003) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.083, 0.130, -0.072) ( 1.083, 0.130, -0.072) ( 0.00, 0.00, 0.00) 177: electro ( -0.087, 0.160, -0.027) ( -0.087, 0.160, -0.027) ( 0.00, 0.00, 0.00) 177: 14 ( 94.864, 200.588, 114.433) ( 94.890, 200.617, 114.459) ( 0.03, 0.01, 0.02) 177: bond ( 41.007, 67.471, 46.997) ( 41.024, 67.492, 47.016) ( 0.04, 0.03, 0.04) 177: angle ( 56.551, 129.171, 64.070) ( 56.559, 129.179, 64.077) ( 0.01, 0.01, 0.01) 177: torsion ( -0.117, -0.306, 0.514) ( -0.117, -0.306, 0.514) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.106, 3.726, 2.744) ( -2.106, 3.726, 2.744) ( 0.00, 0.00, 0.00) 177: electro ( -0.472, 0.526, 0.108) ( -0.472, 0.526, 0.108) ( 0.00, 0.00, 0.00) 177: 15 ( 11.332, -23.890, -12.754) ( 11.343, -23.885, -12.750) ( 0.10, 0.02, 0.03) 177: bond ( -2.993, -1.390, -1.422) ( -2.983, -1.388, -1.420) ( 0.34, 0.16, 0.16) 177: angle ( 15.978, -21.946, -12.114) ( 15.979, -21.944, -12.114) ( 0.01, 0.01, 0.00) 177: torsion ( -0.194, -0.653, 1.044) ( -0.194, -0.652, 1.045) ( 0.00, 0.02, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.155, -0.116, -0.022) ( 0.155, -0.116, -0.022) ( 0.00, 0.00, 0.00) 177: electro ( -1.614, 0.215, -0.241) ( -1.614, 0.215, -0.241) ( 0.00, 0.00, 0.00) 177: 16 ( 26.763, 36.848, 27.200) ( 26.773, 36.856, 27.202) ( 0.04, 0.02, 0.01) 177: bond ( -5.931, 4.794, 1.716) ( -5.922, 4.800, 1.717) ( 0.14, 0.11, 0.04) 177: angle ( 33.396, 31.558, 26.977) ( 33.398, 31.559, 26.977) ( 0.00, 0.00, 0.00) 177: torsion ( 0.258, 0.709, -1.097) ( 0.258, 0.710, -1.095) ( 0.00, 0.03, 0.11) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.068, -0.086, -0.304) ( -1.068, -0.086, -0.304) ( 0.00, 0.00, 0.00) 177: electro ( 0.107, -0.127, -0.093) ( 0.107, -0.127, -0.093) ( 0.00, 0.00, 0.00) 177: 17 ( 39.771, 101.216, 64.066) ( 39.773, 101.229, 64.071) ( 0.01, 0.01, 0.01) 177: bond (-11.976, 98.669, 56.715) (-11.975, 98.681, 56.720) ( 0.01, 0.01, 0.01) 177: angle ( 48.261, 1.230, 8.049) ( 48.263, 1.230, 8.049) ( 0.00, 0.00, 0.00) 177: torsion ( 0.146, 0.573, -0.966) ( 0.146, 0.573, -0.965) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.339, 0.040, 0.283) ( 0.339, 0.040, 0.283) ( 0.00, 0.00, 0.00) 177: electro ( 3.000, 0.705, -0.016) ( 3.000, 0.705, -0.016) ( 0.00, 0.00, 0.00) 177: 18 (-53.140, -113.275, 31.092) (-53.138, -113.259, 31.093) ( 0.00, 0.01, 0.00) 177: bond ( 4.991, -112.248, 19.822) ( 4.991, -112.231, 19.823) ( 0.01, 0.01, 0.01) 177: angle (-55.366, -1.628, 4.725) (-55.364, -1.628, 4.725) ( 0.00, 0.00, 0.00) 177: torsion ( 0.578, 1.299, 7.208) ( 0.578, 1.299, 7.209) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.375, -0.137, 0.175) ( -0.375, -0.137, 0.175) ( 0.00, 0.00, 0.00) 177: electro ( -2.967, -0.562, -0.839) ( -2.967, -0.562, -0.839) ( 0.00, 0.00, 0.00) 177: 19 (-37.239, -77.614, -48.643) (-37.232, -77.608, -48.638) ( 0.02, 0.01, 0.01) 177: bond ( 30.052, -29.778, -24.026) ( 30.058, -29.773, -24.023) ( 0.02, 0.02, 0.02) 177: angle (-68.561, -48.606, -25.545) (-68.559, -48.605, -25.544) ( 0.00, 0.00, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.009, 1.029, 1.006) ( 1.009, 1.029, 1.006) ( 0.00, 0.00, 0.00) 177: electro ( 0.260, -0.259, -0.078) ( 0.260, -0.259, -0.078) ( 0.00, 0.00, 0.00) 177: 20 (-37.541, -23.181, -49.158) (-37.534, -23.177, -49.150) ( 0.02, 0.02, 0.02) 177: bond (-33.425, 15.800, -36.942) (-33.419, 15.801, -36.934) ( 0.02, 0.01, 0.02) 177: angle ( -4.258, -39.416, -13.011) ( -4.257, -39.414, -13.010) ( 0.02, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.023, 0.938, 1.148) ( -0.023, 0.938, 1.148) ( 0.00, 0.00, 0.00) 177: electro ( 0.165, -0.503, -0.353) ( 0.165, -0.503, -0.353) ( 0.00, 0.00, 0.00) 177: 21 (-29.750, -59.500, -4.073) (-29.744, -59.493, -4.066) ( 0.02, 0.01, 0.16) 177: bond (-27.296, -32.763, 28.653) (-27.292, -32.757, 28.657) ( 0.02, 0.02, 0.02) 177: angle ( -2.475, -26.642, -32.810) ( -2.474, -26.640, -32.808) ( 0.05, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.103, 0.375, 0.081) ( 0.103, 0.375, 0.081) ( 0.00, 0.00, 0.00) 177: electro ( -0.081, -0.470, 0.003) ( -0.081, -0.470, 0.003) ( 0.00, 0.00, 0.00) 177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) 177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) 177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) 185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) 185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) 185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) 185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) 185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) 185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) 185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) 185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) 185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) 185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) 185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) 185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) 185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) 185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) 185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) 185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) 185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) 185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) 185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) 185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) 185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) 185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) 185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) 185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) 185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) 185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) 185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) 185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) 185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) 185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) 185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) 185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) 185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) 185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) 185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) 185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) 185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) 185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) 185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) 185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) 185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) 201: # Unit tests for OBMol 201: ok 1 201: ok 2! 201: ok 3! 201: ok 4! 201: ok 5! 201: ok 6! 201: ok 7! 201: ok 8! 201: 1..6 178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) 178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) 178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) 178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) 178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) 178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) 178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) 178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) 178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) 178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) 178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) 178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) 178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) 178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) 178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) 178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) 178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) 178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) 178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) 178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) 178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) 178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) 178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) 178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) 178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) 178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) 178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) 178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) 178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) 178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) 178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) 178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) 178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) 178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) 178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) 178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) 178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) 178: ok 14 # gradients 178: ok 15 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) 178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) 178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) 178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) 178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) 178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) 178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) 178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) 178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) 178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) 178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) 178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) 178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) 178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) 178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) 178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) 178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) 178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) 178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) 178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) 178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) 178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) 178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) 178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) 178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) 178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) 178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) 178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) 178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) 178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) 178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) 178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) 178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) 178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) 178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) 178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) 178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) 178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) 178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) 178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) 178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) 178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) 178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) 178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) 178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) 178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) 178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) 178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) 178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) 178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) 178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) 178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) 178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) 178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) 178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) 178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) 178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) 178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) 178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) 178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) 178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) 178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) 178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) 178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) 178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) 178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) 178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) 178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) 178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) 178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) 178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) 178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) 178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) 178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) 178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) 178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) 178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) 178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) 178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) 178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) 178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) 178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) 178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) 178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) 178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) 178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) 178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) 178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) 178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) 178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) 178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) 178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) 178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) 178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) 178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) 178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) 178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) 178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) 178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) 178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) 178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) 178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) 178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) 178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) 178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) 178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) 178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) 178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 1) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 2) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 3) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 4) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 5) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 6) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 7) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 8) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 9) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 10) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 11) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 12) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 13) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 14) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 15) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 16) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 17) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 18) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 19) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 20) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 21) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 22) 200: # Unit tests for OBMol 200: ok 1 200: ok 2! 200: ok 3! 200: ok 4! 200: ok 5! 200: ok 6! 200: ok 7! 200: ok 8! 200: 1..6 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 1) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 2) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 3) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 4) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 5) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 6) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 7) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 8) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 9) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 10) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 11) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 12) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 13) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 14) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 15) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 16) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 17) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 18) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 19) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 20) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 21) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 22) 202: # Unit tests for OBMol 202: ok 1 202: ok 2! 202: ok 3! 202: ok 4! 202: ok 5! 202: ok 6! 202: ok 7! 202: ok 8! 202: 1..6 189/229 Test #200: test_pdbreadfile_2 ............... Passed 1.10 sec 190/229 Test #201: test_pdbreadfile_3 ............... Passed 1.07 sec 191/229 Test #202: test_pdbreadfile_4 ............... Passed 1.05 sec 192/229 Test #205: test_ringtest_1 .................. Passed 0.76 sec 193/229 Test #206: test_smartstest_1 ................ Passed 0.66 sec test 209 Start 209: test_unitcell_1 209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" 209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 209: Environment variables: 209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 209: Test timeout computed to be: 1500 test 210 Start 210: test_cmlreadfile_1 210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" 210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 210: Environment variables: 210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 210: Test timeout computed to be: 1500 test 211 Start 211: inchiSamples.sdf_Test 211: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" 211: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 211: Environment variables: 211: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 211: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 211: Test timeout computed to be: 1500 test 212 Start 212: inchiSamplesTechMan.sdf_Test 212: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" 212: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 212: Environment variables: 212: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 212: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 212: Test timeout computed to be: 1500 test 213 Start 213: inchiSteffen_PubChem.smi_Test 213: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" 213: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 213: Environment variables: 213: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 213: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 213: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odc_a8b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odm_asv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odn_apv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odw_0e8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oec_aa2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1of1_sct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og1_tad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og5_swf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ogu_st8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohk_cop.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohp_esr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohs_5sd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oik_c26.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oim_noj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oir_hdy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oit_hdt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiu_n76.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiy_n41.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiz_trt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ojr_2ha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okc_cxt.sdf 185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) 185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) 185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) 185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) 185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) 185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) 185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) 185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) 185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) 185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) 185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) 185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) 185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) 185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) 185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) 185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) 185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) 185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) 185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) 185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) 185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) 209: # Testing unit cell transformations ... 209: 1..12 209: ok 1 # a distance 209: ok 2 # b distance 209: ok 3 # c distance 209: ok 4 # alpha angle 209: ok 5 # beta angle 209: ok 6 # gamma angle 209: ok 7 # a distance 209: ok 8 # b distance 209: ok 9 # c distance 209: ok 10 # a angle 209: ok 11 # beta angle 209: ok 12 # gamma angle 209: # Testing unit cell coordinate functions ... 209: 13..24 209: ok 13 # wrapped cartesian x 209: ok 14 # wrapped cartesian y 209: ok 15 # wrapped cartesian z 209: ok 16 # wrapped fractional x 209: ok 17 # wrapped fractional y 209: ok 18 # wrapped fractional z 209: ok 19 # cart2frac x 209: ok 20 # cart2frac y 209: ok 21 # cart2frac z 209: ok 22 # frac2cart x 209: ok 23 # frac2cart y 209: ok 24 # frac2cart z 209: # cell volume 45.64 209: # lattice type 2 209: # cell volume 45.64 209: # lattice type 2 194/229 Test #209: test_unitcell_1 .................. Passed 0.11 sec test 214 Start 214: pytest_babel 214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" 214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 214: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okz_ucn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olm_vtq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olx_tdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1om1_iqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onq_slf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ony_588.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onz_968.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oo6_sn2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oon_bel.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opb_ret.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opm_iyg.sdf 211: ============================== 211: *** Open Babel Warning in InChI code 211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); 214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) 185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) 185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) 185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) 185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) 185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) 185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) 185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) 185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) 185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) 185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) 185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) 185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) 185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) 185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) 185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) 185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) 185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) 185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) 185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) 185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ork_atc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os0_0pq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os5_nh1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osh_fex.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osv_chc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot3_thm.sdf 204: # Unit tests for OBResidue 204: ok 1 204: ok 2 204: ok 3 204: ok 4 # ALA 204: ok 5 # ARG 204: ok 6 # ASN 204: ok 7 # ASP 204: ok 8 # CYS 204: ok 9 # GLU 204: ok 10 # GLN 204: ok 11 # GLY 204: ok 12 # HIS 204: ok 13 # ILE 204: ok 14 # LEU 204: ok 15 # LYS 204: ok 16 # MET 204: ok 17 # PHE 204: ok 18 # PRO 204: ok 19 # SER 204: ok 20 # THR 204: ok 21 # TRP 204: ok 22 # TYR 204: ok 23 # VAL 204: ok 24 # A 204: ok 25 # C 204: ok 26 # G 204: ok 27 # T 204: ok 28 # U 204: ============================== 204: *** Open Babel Warning in ParseSmiles 204: Failed to kekulize aromatic SMILES 204: 204: ok 29 # found ligand, not residue c1ccccc1 204: ok 30 # found ligand, not residue c1cccn[H]1 204: ok 31 # found ligand, not residue CC(=O)CCN 204: ok 32 # ALA VAL 204: ok 33 # CYS LEU 204: 1..33 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot7_iu5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oty_6mp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ou6_168.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oum_tal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ouy_094.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ov6_dbm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ove_358.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ovg_mdr.sdf 213: ============================== 213: *** Open Babel Warning in InChI code 213: #6 :Accepted unusual valence(s): C(3); 213: ============================== 213: *** Open Babel Warning in InChI code 213: #8 :Salt was disconnected; 213: ============================== 213: *** Open Babel Warning in InChI code 213: #30 :Salt was disconnected; 195/229 Test #204: test_residue_1 ................... Passed 1.21 sec test 215 Start 215: pytest_sym 215: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" 215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 215: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owd_497.sdf 208: # Testing SMILES self-matching using SMARTS... 208: ok 1 # SMARTS matched the SMILES molecule 208: ok 2 # SMARTS matched the SMILES molecule 208: ok 3 # SMARTS matched the SMILES molecule 208: ok 4 # SMARTS matched the SMILES molecule 208: ok 5 # SMARTS matched the SMILES molecule 208: ok 6 # SMARTS matched the SMILES molecule 208: ok 7 # SMARTS matched the SMILES molecule 208: ok 8 # SMARTS matched the SMILES molecule 208: ok 9 # SMARTS matched the SMILES molecule 208: ok 10 # SMARTS matched the SMILES molecule 208: ok 11 # SMARTS matched the SMILES molecule 208: ok 12 # SMARTS matched the SMILES molecule 208: ok 13 # SMARTS matched the SMILES molecule 208: ok 14 # SMARTS matched the SMILES molecule 208: ok 15 # SMARTS matched the SMILES molecule 208: ok 16 # SMARTS matched the SMILES molecule 208: ok 17 # SMARTS matched the SMILES molecule 208: ok 18 # SMARTS matched the SMILES molecule 208: ok 19 # SMARTS matched the SMILES molecule 208: ok 20 # SMARTS matched the SMILES molecule 208: ok 21 # SMARTS matched the SMILES molecule 208: ok 22 # SMARTS matched the SMILES molecule 208: ok 23 # SMARTS matched the SMILES molecule 208: ok 24 # SMARTS matched the SMILES molecule 208: ok 25 # SMARTS matched the SMILES molecule 208: ok 26 # SMARTS matched the SMILES molecule 208: ok 27 # SMARTS matched the SMILES molecule 208: ok 28 # SMARTS matched the SMILES molecule 208: ok 29 # SMARTS matched the SMILES molecule 208: ok 30 # SMARTS matched the SMILES molecule 208: ok 31 # SMARTS matched the SMILES molecule 208: ok 32 # SMARTS matched the SMILES molecule 208: ok 33 # SMARTS matched the SMILES molecule 208: ok 34 # SMARTS matched the SMILES molecule 208: ok 35 # SMARTS matched the SMILES molecule 208: ok 36 # SMARTS matched the SMILES molecule 208: ok 37 # SMARTS matched the SMILES molecule 208: ok 38 # SMARTS matched the SMILES molecule 208: ok 39 # SMARTS matched the SMILES molecule 208: ok 40 # SMARTS matched the SMILES molecule 208: ok 41 # SMARTS matched the SMILES molecule 208: ok 42 # SMARTS matched the SMILES molecule 208: ok 43 # SMARTS matched the SMILES molecule 208: ok 44 # SMARTS matched the SMILES molecule 208: ok 45 # SMARTS matched the SMILES molecule 208: ok 46 # SMARTS matched the SMILES molecule 208: ok 47 # SMARTS matched the SMILES molecule 208: ok 48 # SMARTS matched the SMILES molecule 208: ok 49 # SMARTS matched the SMILES molecule 208: ok 50 # SMARTS matched the SMILES molecule 208: ok 51 # SMARTS matched the SMILES molecule 208: ok 52 # SMARTS matched the SMILES molecule 208: ok 53 # SMARTS matched the SMILES molecule 208: ok 54 # SMARTS matched the SMILES molecule 208: ok 55 # SMARTS matched the SMILES molecule 208: ok 56 # SMARTS matched the SMILES molecule 208: ok 57 # SMARTS matched the SMILES molecule 208: ok 58 # SMARTS matched the SMILES molecule 208: ok 59 # SMARTS matched the SMILES molecule 208: ok 60 # SMARTS matched the SMILES molecule 208: ok 61 # SMARTS matched the SMILES molecule 208: ok 62 # SMARTS matched the SMILES molecule 208: ok 63 # SMARTS matched the SMILES molecule 208: ok 64 # SMARTS matched the SMILES molecule 208: ok 65 # SMARTS matched the SMILES molecule 208: ok 66 # SMARTS matched the SMILES molecule 208: ok 67 # SMARTS matched the SMILES molecule 208: ok 68 # SMARTS matched the SMILES molecule 208: ok 69 # SMARTS matched the SMILES molecule 208: ok 70 # SMARTS matched the SMILES molecule 208: ok 71 # SMARTS matched the SMILES molecule 208: ok 72 # SMARTS matched the SMILES molecule 208: ok 73 # SMARTS matched the SMILES molecule 208: ok 74 # SMARTS matched the SMILES molecule 208: ok 75 # SMARTS matched the SMILES molecule 208: ok 76 # SMARTS matched the SMILES molecule 208: ok 77 # SMARTS matched the SMILES molecule 208: ok 78 # SMARTS matched the SMILES molecule 208: ok 79 # SMARTS matched the SMILES molecule 208: ok 80 # SMARTS matched the SMILES molecule 208: ok 81 # SMARTS matched the SMILES molecule 208: ok 82 # SMARTS matched the SMILES molecule 208: ok 83 # SMARTS matched the SMILES molecule 208: ok 84 # SMARTS matched the SMILES molecule 208: ok 85 # SMARTS matched the SMILES molecule 208: ok 86 # SMARTS matched the SMILES molecule 208: ok 87 # SMARTS matched the SMILES molecule 208: ok 88 # SMARTS matched the SMILES molecule 208: ok 89 # SMARTS matched the SMILES molecule 208: ok 90 # SMARTS matched the SMILES molecule 208: ok 91 # SMARTS matched the SMILES molecule 208: ok 92 # SMARTS matched the SMILES molecule 208: ok 93 # SMARTS matched the SMILES molecule 208: ok 94 # SMARTS matched the SMILES molecule 211: ============================== 211: *** Open Babel Warning in InChI code 211: cancel_charges :Charges neutralized 211: ============================== 211: *** Open Babel Warning in InChI code 211: cuneane :Ambiguous stereo: center(s) 211: ============================== 211: *** Open Babel Warning in InChI code 211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owi_426.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owj_155.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owk_303.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxl_ida.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxr_ain.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyf_mhn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyo_3id.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oz0_ms1.sdf 210: # Unit tests for OBMol 210: ok 1 210: ok 2! 210: ok 3! 210: ok 4! 210: ok 5! 210: 1..5 215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ozg_he3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0e_prf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0i_bua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p1r_nmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p44_geq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4f_drg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4r_354.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p57_cr4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p5z_ar3.sdf 185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) 185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) 185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) 185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) 185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) 185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) 185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) 185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) 185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) 185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) 185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) 185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) 185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) 185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) 185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) 185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) 185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) 185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) 185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) 185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6l_dp1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6m_dp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6n_dp9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p7c_t5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p8d_co1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pa9_csn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pax_dhq.sdf 196/229 Test #210: test_cmlreadfile_1 ............... Passed 0.49 sec test 216 Start 216: pytest_smartssym 216: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_smartssym.cmake" 216: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 216: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pck_pez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pcw_h4p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pd9_co4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pge_isf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pgn_nbp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ph0_418.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pha_pfz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phe_piy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phf_pim.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phg_myt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phw_n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pk9_2fa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pkf_epd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl0_bw2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl2_aby.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl6_572.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl9_fpe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmn_984.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmu_9hp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1poj_ae1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppk_ivv.sdf 211: 1..41 211: # molecules converted 211: ok 1 # InChI matched expected 211: ok 2 # InChI matched expected 211: ok 3 # InChI matched expected 211: ok 4 # InChI matched expected 211: ok 5 # InChI matched expected 211: ok 6 # InChI matched expected 211: ok 7 # InChI matched expected 211: ok 8 # InChI matched expected 211: ok 9 # InChI matched expected 211: ok 10 # ignored empty InChI 211: ok 11 # ignored empty InChI 211: ok 12 # ignored empty InChI 211: ok 13 # InChI matched expected 211: ok 14 # InChI matched expected 211: ok 15 # InChI matched expected 211: ok 16 # InChI matched expected 211: ok 17 # InChI matched expected 211: ok 18 # InChI matched expected 211: ok 19 # InChI matched expected 211: ok 20 # InChI matched expected 211: ok 21 # InChI matched expected 211: ok 22 # InChI matched expected 211: ok 23 # InChI matched expected 211: ok 24 # InChI matched expected 211: ok 25 # InChI matched expected 211: ok 26 # InChI matched expected 211: ok 27 # ignored empty InChI 211: ok 28 # ignored empty InChI 211: ok 29 # InChI matched expected 211: ok 30 # InChI matched expected 211: ok 31 # InChI matched expected 211: ok 32 # InChI matched expected 211: ok 33 # InChI matched expected 211: ok 34 # InChI matched expected 211: ok 35 # InChI matched expected 211: ok 36 # InChI matched expected 211: ok 37 # InChI matched expected 211: ok 38 # InChI matched expected 211: ok 39 # InChI matched expected 211: ok 40 # InChI matched expected 211: ok 41 # InChI matched expected 211: 36 molecules compared 211: # 5 # empty molecules skipped 211: 0 failures 213: 1..34 213: # molecules converted 213: ok 1 # InChI matched expected 213: ok 2 # InChI matched expected 213: ok 3 # InChI matched expected 213: ok 4 # InChI matched expected 213: ok 5 # InChI matched expected 213: ok 6 # InChI matched expected 213: ok 7 # InChI matched expected 213: ok 8 # InChI matched expected 213: ok 9 # InChI matched expected 213: ok 10 # InChI matched expected 213: ok 11 # InChI matched expected 213: ok 12 # InChI matched expected 213: ok 13 # InChI matched expected 213: ok 14 # InChI matched expected 213: ok 15 # InChI matched expected 213: ok 16 # InChI matched expected 213: ok 17 # InChI matched expected 213: ok 18 # InChI matched expected 213: ok 19 # InChI matched expected 213: ok 20 # InChI matched expected 213: ok 21 # InChI matched expected 213: ok 22 # InChI matched expected 213: ok 23 # InChI matched expected 213: ok 24 # InChI matched expected 213: ok 25 # InChI matched expected 213: ok 26 # InChI matched expected 213: ok 27 # InChI matched expected 213: ok 28 # InChI matched expected 213: ok 29 # InChI matched expected 213: ok 30 # InChI matched expected 213: ok 31 # InChI matched expected 213: ok 32 # InChI matched expected 213: ok 33 # InChI matched expected 213: ok 34 # InChI matched expected 213: 34 molecules compared 213: # 0 # empty molecules skipped 213: 0 failures 197/229 Test #211: inchiSamples.sdf_Test ............ Passed 0.52 sec test 217 Start 217: pytest_fastsearch 217: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_fastsearch.cmake" 217: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 217: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppl_1z7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppm_0p1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq3_s2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq6_965.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_44b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_bns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pqc_444.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pr6_xya.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pro_a88.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ps6_4tp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ptr_prb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pub_3ph.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvf_dpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvn_mzp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvs_7hp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw1_hel.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw6_frb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw7_rab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwh_plv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwl_bfi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwp_nsc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwu_gm6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py2_frh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py5_py1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pye_pm1.sdf 216: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table04 :Salt was disconnected; 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table09 :Ambiguous stereo: center(s); 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table10 :Ambiguous stereo: center(s) 212: 1..44 212: # molecules converted 212: ok 1 # InChI matched expected 212: ok 2 # InChI matched expected 212: ok 3 # InChI matched expected 212: ok 4 # InChI matched expected 212: ok 5 # InChI matched expected 212: ok 6 # InChI matched expected 212: ok 7 # InChI matched expected 212: ok 8 # InChI matched expected 212: ok 9 # InChI matched expected 212: ok 10 # InChI matched expected 212: ok 11 # InChI matched expected 212: ok 12 # InChI matched expected 212: ok 13 # InChI matched expected 212: ok 14 # InChI matched expected 212: ok 15 # InChI matched expected 212: ok 16 # InChI matched expected 212: ok 17 # InChI matched expected 212: ok 18 # InChI matched expected 212: ok 19 # InChI matched expected 212: ok 20 # InChI matched expected 212: ok 21 # InChI matched expected 212: ok 22 # InChI matched expected 212: ok 23 # InChI matched expected 212: ok 24 # InChI matched expected 212: ok 25 # InChI matched expected 212: ok 26 # ignored empty InChI 212: ok 27 # InChI matched expected 212: ok 28 # InChI matched expected 212: ok 29 # ignored empty InChI 212: ok 30 # InChI matched expected 212: ok 31 # ignored empty InChI 212: ok 32 # InChI matched expected 212: ok 33 # InChI matched expected 212: ok 34 # ignored empty InChI 212: ok 35 # InChI matched expected 212: ok 36 # InChI matched expected 212: ok 37 # InChI matched expected 212: ok 38 # InChI matched expected 212: ok 39 # ignored empty InChI 212: ok 40 # InChI matched expected 212: ok 41 # InChI matched expected 212: ok 42 # ignored empty InChI 212: ok 43 # ignored empty InChI 212: ok 44 # ignored empty InChI 212: 36 molecules compared 212: # 8 # empty molecules skipped 212: 0 failures 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) 178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) 178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) 178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) 178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) 178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) 178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) 178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) 178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) 178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) 178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 16 # gradients 178: ok 17 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) 178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) 178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) 178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) 178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 198/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.67 sec test 218 Start 218: pytest_distgeom 218: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_distgeom.cmake" 218: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 218: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pyn_941.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzi_1dm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_15b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_j15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzk_j12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzo_cbt.sdf 185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) 185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) 185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) 185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) 185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) 185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) 185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) 185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) 185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) 185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) 185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) 185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) 185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) 185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) 185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) 185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) 185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) 185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 18 # gradients 185: ok 19 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) 185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) 185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) 185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) 185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) 185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) 185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) 185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) 185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) 185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) 185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) 185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) 185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) 185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) 185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) 185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) 185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) 185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) 185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) 185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) 185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) 185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) 185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) 185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) 185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) 185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) 185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) 185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) 185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) 185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) 185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) 185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) 185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) 199/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.72 sec test 219 Start 219: pytest_unique 219: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake" 219: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 219: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzp_fta.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0r_akt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0z_aka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q11_tye.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q1m_234.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q20_plo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q22_and.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q2q_wy2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q36_skp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q3w_atu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4g_bfl.sdf 217: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) 185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) 185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) 185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) 185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) 185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) 185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) 185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) 185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) 185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) 185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) 185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) 185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) 185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) 185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) 185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) 185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) 185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) 185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) 185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) 185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) 185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) 185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) 185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) 185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) 185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) 185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) 185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) 185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) 185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) 185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) 185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) 185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4l_679.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4w_dqu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q54_bhi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5d_epb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5h_dud.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5k_tmu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q65_bhb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q66_kmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6j_335.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6k_tco.sdf 219: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 218: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) 185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) 185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) 185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) 185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) 185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) 185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) 185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) 185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) 185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) 185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) 185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) 185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) 185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) 185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) 185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) 185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) 185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) 185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) 185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) 185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) 185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) 185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) 185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6m_p27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6n_p90.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6p_213.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6q_lxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6r_lx1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6s_214.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7a_opb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7g_nho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q91_dpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q92_drm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q9d_oi1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qax_hmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb1_974.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb6_623.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb9_806.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbn_688.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbo_711.sdf 185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) 185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) 185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) 185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) 185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) 185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) 185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) 185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) 185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) 185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) 185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) 185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) 185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) 185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 20 # gradients 185: ok 21 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) 185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) 185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) 185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) 185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbt_146.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbu_846.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qca_fua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcf_pp1.sdf 178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) 178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) 178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) 178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) 178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) 178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) 178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) 178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qco_aae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcw_fns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf0_ti2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf2_ti3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf4_rpd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf5_rpl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qgl_ejt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qh5_gbp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhc_pua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhi_bpg.sdf 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) 177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00) 177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03) 177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02) 177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00) 177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01) 177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02) 177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00) 177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00) 177: ok 16 # gradients 177: ok 17 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05) 177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09) 177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09) 177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qin_gip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qip_gnb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiq_acc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiz_rco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qje_ip1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjf_acs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjq_pfc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qju_w01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjx_w02.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjy_w03.sdf 185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) 185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) 185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) 185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) 185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) 185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) 185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) 185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) 185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) 185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) 185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) 185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) 185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) 185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) 185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) 185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) 185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) 185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) 185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) 185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) 185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) 185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) 185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) 185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) 185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) 185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) 185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) 185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkc_alb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkm_gen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkn_ral.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qll_tda.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qmq_lrb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qon_i40.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpb_pym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpf_858.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpl_587.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qs4_100.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qss_dg3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qtq_qsi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qv6_24b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvn_fri.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvu_prl.sdf 177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 5 (-127.758, 175.179, -201.805) (-127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, 167.839, -204.493) (-105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, 0.417, 0.081) ( -0.030, 0.425, 0.086) ( 0.03, 0.36, 0.04) 177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, 6.864, 2.694) (-22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 6 (-127.758, -175.256, -201.805) (-127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, -167.895, -204.493) (-105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, -0.434, 0.081) ( -0.030, -0.425, 0.086) ( 0.03, 0.38, 0.04) 177: torsion ( 0.072, -0.062, -0.086) ( 0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, -6.865, 2.694) (-22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 7 (-280.461, 79.113, -45.579) (-280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, 65.096, -61.045) (-269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, 0.172, -0.097) ( 0.379, 0.180, -0.092) ( 0.27, 0.15, 0.05) 177: torsion ( 0.076, 0.077, 0.128) ( 0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, 13.768, 15.435) (-11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 8 (-280.461, -79.182, -45.579) (-280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, -65.145, -61.045) (-269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, -0.189, -0.097) ( 0.379, -0.180, -0.092) ( 0.27, 0.16, 0.05) 177: torsion ( 0.076, -0.079, 0.128) ( 0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, -13.769, 15.435) (-11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, -0.092, 0.023) ( 0.425, -0.086, 0.030) ( 0.36, 0.05, 0.02) 177: torsion ( 0.059, 0.081, -0.075) ( 0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, -2.694, 22.265) ( 6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 10 ( 45.542, 280.385, 79.113) ( 45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, 269.764, 65.096) ( 61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, -0.386, 0.172) ( 0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) 177: torsion ( -0.134, -0.078, 0.077) ( -0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, 11.087, 13.768) (-15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw4_3ar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw5_14w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw8_kho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw9_khp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qx1_fmf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxk_429.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxl_fr8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxs_s70.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxw_m1c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxy_m2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxz_m3c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy2_ipz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy4_6pg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy8_rdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qye_cdy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz5_kab.sdf 178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) 178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) 178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) 178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) 178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) 178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) 178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) 178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz6_jas.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzr_cdx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzy_tde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r0e_dfn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1h_bir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1i_ti1.sdf 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) 185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) 185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) 185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) 185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) 185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) 185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) 185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) 185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) 185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) 185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) 185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) 185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) 185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) 185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) 185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) 185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) 185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) 185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1j_oir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1k_p1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1o_sdc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r20_hwg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r31_mev.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r33_lka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r34_lks.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, 0.372, 0.172) ( 0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) 177: torsion ( -0.134, 0.076, 0.077) ( -0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, -11.087, 13.768) (-15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 12 (175.179, -201.805, 127.701) (175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, -204.493, 105.488) (167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, 0.081, 0.023) ( 0.425, 0.086, 0.030) ( 0.36, 0.04, 0.02) 177: torsion ( 0.059, -0.086, -0.075) ( 0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, 2.694, 22.265) ( 6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 13 (201.756, -127.758, -175.256) (201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, -105.528, -167.895) (204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, -0.037, -0.434) ( -0.086, -0.030, -0.425) ( 0.05, 0.03, 0.38) 177: torsion ( 0.081, 0.072, -0.062) ( 0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, -22.266, -6.865) ( -2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 14 (-79.182, 45.542, -280.461) (-79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, 61.024, -269.822) (-65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, 0.087, 0.372) ( -0.180, 0.092, 0.379) ( 0.16, 0.05, 0.27) 177: torsion ( -0.079, -0.134, 0.076) ( -0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, -15.435, -11.087) (-13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 15 (201.756, -127.758, 175.179) (201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, -105.528, 167.839) (204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, -0.037, 0.417) ( -0.086, -0.030, 0.425) ( 0.05, 0.03, 0.36) 177: torsion ( 0.081, 0.072, 0.059) ( 0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 16 (-252.054, 153.584, -0.039) (-252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (-231.402, 164.441, -0.027) (-231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( -0.078, 0.245, -0.010) ( -0.070, 0.248, 0.000) ( 0.06, 0.08, 0.01) 177: torsion ( 0.027, 0.087, -0.001) ( 0.028, 0.091, -0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r35_i58.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3j_dga.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3v_1cp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3y_cp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r4l_xx5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r58_ao5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5g_ao1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5h_ao2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5k_gw5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6g_442.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6n_434.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r78_fmd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r81_ud2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r8e_p4p.sdf 185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) 185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) 185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) 185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) 185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) 185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) 185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) 185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) 185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) 185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) 185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) 185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) 185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) 185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) 185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) 185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) 185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) 185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) 185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) 185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) 185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) 177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) 177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02) 177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28) 177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27) 177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04) 177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02) 177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) 177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05) 177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ra0_fpy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbo_cap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbq_keu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbz_kt5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rc1_kt3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcj_ma4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rco_xdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcv_bv1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd4_l08.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd9_bv2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdp_bv3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_570.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_l79.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1re8_bd2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rej_b1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rek_b8l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rev_tb9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf2_bv4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf4_spq.sdf 177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 24 (-45.579, -280.461, 79.113) (-45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, -269.822, 65.096) (-61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, 0.372, 0.172) ( -0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) 177: torsion ( 0.128, 0.076, 0.077) ( 0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, -11.087, 13.768) ( 15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 25 (-79.182, -45.579, -280.461) (-79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, -61.045, -269.822) (-65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, -0.097, 0.372) ( -0.180, -0.092, 0.379) ( 0.16, 0.05, 0.27) 177: torsion ( -0.079, 0.128, 0.076) ( -0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, 15.435, -11.087) (-13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 26 (-175.256, -201.805, 127.701) (-175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, -204.493, 105.488) (-167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, 0.081, 0.023) ( -0.425, 0.086, 0.030) ( 0.38, 0.04, 0.02) 177: torsion ( -0.062, -0.086, -0.075) ( -0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, 2.694, 22.265) ( -6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 27 (201.756, 127.701, 175.179) (201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, 105.488, 167.839) (204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, 0.023, 0.417) ( -0.086, 0.030, 0.425) ( 0.05, 0.02, 0.36) 177: torsion ( 0.081, -0.075, 0.059) ( 0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, 22.265, 6.864) ( -2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 28 (-252.054, -153.609, -0.039) (-252.014, -153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (-231.402, -164.452, -0.027) (-231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( -0.078, -0.251, -0.010) ( -0.070, -0.248, 0.000) ( 0.06, 0.09, 0.01) 177: torsion ( 0.027, -0.095, -0.001) ( 0.028, -0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.602, 11.189, -0.001) (-20.601, 11.189, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 29 ( 79.113, -45.579, -280.461) ( 79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, -61.045, -269.822) ( 65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, -0.097, 0.372) ( 0.180, -0.092, 0.379) ( 0.15, 0.05, 0.27) 177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf9_dbr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rfn_pbz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rg1_ots.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rgb_eld.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhj_pzn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhm_na4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhq_0zz.sdf 185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) 185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) 185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) 185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) 185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) 185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) 185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) 185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) 185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) 185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) 185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) 185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) 185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) 185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) 185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) 185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) 185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) 185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) 185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) 185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) 185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rjk_vdz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkg_vd1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkh_vd2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rm0_d6p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rne_c60.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ro9_8br.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ros_deo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpg_cpa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpw_did.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rqd_gc7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttg.sdf 178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) 178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) 178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) 178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) 178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) 178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) 178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) 178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) 178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) 178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) 178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rry_204.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs2_209.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs4_45p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs8_dp2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs9_d7p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsd_psb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsi_977.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( 0.062, 0.245, -0.010) ( 0.070, 0.248, 0.000) ( 0.05, 0.08, 0.01) 177: torsion ( -0.029, 0.087, -0.001) ( -0.028, 0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.601, -11.189, -0.001) ( 20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 31 (153.584, -0.039, -252.054) (153.597, -0.000, -252.014) ( 0.01, 0.15, 0.02) 177: bond (164.441, -0.027, -231.402) (164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) 177: angle ( 0.245, -0.010, -0.078) ( 0.248, 0.000, -0.070) ( 0.08, 0.01, 0.06) 177: torsion ( 0.087, -0.001, 0.027) ( 0.091, -0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.189, -0.001, -20.602) (-11.189, -0.000, -20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 32 (-45.579, 280.385, 79.113) (-45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, 269.764, 65.096) (-61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, -0.386, 0.172) ( -0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) 177: torsion ( 0.128, -0.078, 0.077) ( 0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, 11.087, 13.768) ( 15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 33 (-79.182, -45.579, 280.385) (-79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, -61.045, 269.764) (-65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, -0.097, -0.386) ( -0.180, -0.092, -0.379) ( 0.16, 0.05, 0.28) 177: torsion ( -0.079, 0.128, -0.078) ( -0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, 15.435, 11.087) (-13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 34 (251.973, -153.609, -0.039) (252.014, -153.597, -0.000) ( 0.02, 0.01, 0.15) 177: bond (231.339, -164.452, -0.027) (231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( 0.062, -0.251, -0.010) ( 0.070, -0.248, 0.000) ( 0.05, 0.09, 0.01) 177: torsion ( -0.029, -0.095, -0.001) ( -0.028, -0.091, -0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.601, 11.189, -0.001) ( 20.601, 11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 35 (-201.805, 127.701, -175.256) (-201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, 105.488, -167.895) (-204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, 0.023, -0.434) ( 0.086, 0.030, -0.425) ( 0.04, 0.02, 0.38) 177: torsion ( -0.086, -0.075, -0.062) ( -0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) 185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) 185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) 185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) 185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) 185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) 185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) 185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) 185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) 185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) 185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) 185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) 185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) 185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) 185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) 185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) 185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) 185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) 185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) 185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt1_mkc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt2_tnk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt5_uc2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt6_uc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt7_uc4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rti_hef.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rv1_imz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rw8_580.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rwq_5ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rxo_rub.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry0_pg2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry8_rut.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rzy_5as.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0m_bap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0z_eb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s13_2fh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s14_nov.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s17_gnr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s19_mc9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1j_iqz.sdf 177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) 177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, 22.265, 6.864) ( 2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 37 (-153.609, -0.039, 251.973) (-153.597, -0.000, 252.014) ( 0.01, 0.15, 0.02) 177: bond (-164.452, -0.027, 231.339) (-164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) 177: angle ( -0.251, -0.010, 0.062) ( -0.248, 0.000, 0.070) ( 0.09, 0.01, 0.05) 177: torsion ( -0.095, -0.001, -0.029) ( -0.091, -0.000, -0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, 20.601) ( 11.189, -0.000, 20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 38 (-201.805, -127.758, -175.256) (-201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, -105.528, -167.895) (-204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, -0.037, -0.434) ( 0.086, -0.030, -0.425) ( 0.04, 0.03, 0.38) 177: torsion ( -0.086, 0.072, -0.062) ( -0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, -22.266, -6.865) ( 2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 39 (-201.805, -127.758, 175.179) (-201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, -105.528, 167.839) (-204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, -0.037, 0.417) ( 0.086, -0.030, 0.425) ( 0.04, 0.03, 0.36) 177: torsion ( -0.086, 0.072, 0.059) ( -0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, -22.266, 6.864) ( 2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 40 ( 79.113, -45.579, 280.385) ( 79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, -61.045, 269.764) ( 65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, -0.097, -0.386) ( 0.180, -0.092, -0.379) ( 0.15, 0.05, 0.28) 177: torsion ( 0.077, 0.128, -0.078) ( 0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, 15.435, 11.087) ( 13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 41 (-175.256, -201.805, -127.758) (-175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, -204.493, -105.528) (-167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, 0.081, -0.037) ( -0.425, 0.086, -0.030) ( 0.38, 0.04, 0.03) 177: torsion ( -0.062, -0.086, 0.072) ( -0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, 2.694, -22.266) ( -6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 42 (-280.461, 79.113, 45.542) (-280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) 177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1s_wac.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s22_ula.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s2c_flf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s38_maq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s39_aqo.sdf 185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) 185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) 185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) 185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) 185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) 185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) 185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) 185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) 185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) 185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) 185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) 185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) 185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) 185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) 185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) 185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) 185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) 185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) 185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) 185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) 185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) 185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) 185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3v_tqd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3w_tqt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s5z_son.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s64_778.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6h_4bz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6p_iet.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6q_tpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s83_4ha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s8c_bla.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9d_afb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9e_adb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9f_ddy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9g_abz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9i_5ea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9j_bbm.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 43 (175.179, -201.805, -127.758) (175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, -204.493, -105.528) (167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, 0.081, -0.037) ( 0.425, 0.086, -0.030) ( 0.36, 0.04, 0.03) 177: torsion ( 0.059, -0.086, 0.072) ( 0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, 2.694, -22.266) ( 6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 44 ( 45.542, 280.385, -79.182) ( 45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, 269.764, -65.145) ( 61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, -0.386, -0.189) ( 0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) 177: torsion ( -0.134, -0.078, -0.079) ( -0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, 11.087, -13.769) (-15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 45 (-45.579, 280.385, -79.182) (-45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, 269.764, -65.145) (-61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, -0.386, -0.189) ( -0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) 177: torsion ( 0.128, -0.078, -0.079) ( 0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, 11.087, -13.769) ( 15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 46 ( 45.542, -280.461, -79.182) ( 45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, -269.822, -65.145) ( 61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, 0.372, -0.189) ( 0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) 177: torsion ( -0.134, 0.076, -0.079) ( -0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, -11.087, -13.769) (-15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 47 (-127.758, -175.256, 201.756) (-127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, -167.895, 204.461) (-105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, -0.434, -0.092) ( -0.030, -0.425, -0.086) ( 0.03, 0.38, 0.05) 177: torsion ( 0.072, -0.062, 0.081) ( 0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, -6.865, -2.694) (-22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 48 (-153.609, -0.039, -252.054) (-153.597, 0.000, -252.014) ( 0.01, 0.15, 0.02) 177: bond (-164.452, -0.027, -231.402) (-164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) 177: angle ( -0.251, -0.010, -0.078) ( -0.248, 0.000, -0.070) ( 0.09, 0.01, 0.06) 177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) 185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) 185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) 185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) 185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) 185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) 185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) 185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) 185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) 185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) 185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) 185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) 185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) 185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) 185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) 185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) 185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) 185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) 185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) 178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) 178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) 178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) 178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) 178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) 178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) 178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) 178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) 178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) 178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9p_des.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sa5_bmv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc7_m38.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc8_2in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1scq_cnh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sd3_sym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ses_ahx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1seu_sa3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sff_ik2.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, 0.087, -0.386) ( 0.180, 0.092, -0.379) ( 0.15, 0.05, 0.28) 177: torsion ( 0.077, -0.134, -0.078) ( 0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, -15.435, 11.087) ( 13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 50 (-175.256, 201.756, -127.758) (-175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, 204.461, -105.528) (-167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, -0.092, -0.037) ( -0.425, -0.086, -0.030) ( 0.38, 0.05, 0.03) 177: torsion ( -0.062, 0.081, 0.072) ( -0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, -2.694, -22.266) ( -6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 51 (-45.579, -280.461, -79.182) (-45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, -269.822, -65.145) (-61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, 0.372, -0.189) ( -0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) 177: torsion ( 0.128, 0.076, -0.079) ( 0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, -11.087, -13.769) ( 15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 52 (127.701, -175.256, 201.756) (127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, -167.895, 204.461) (105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, -0.434, -0.092) ( 0.030, -0.425, -0.086) ( 0.02, 0.38, 0.05) 177: torsion ( -0.075, -0.062, 0.081) ( -0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, -6.865, -2.694) ( 22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 53 (280.385, 79.113, 45.542) (280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, 65.096, 61.024) (269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, 0.172, 0.087) ( -0.379, 0.180, 0.092) ( 0.28, 0.15, 0.05) 177: torsion ( -0.078, 0.077, -0.134) ( -0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, 13.768, -15.435) ( 11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 54 ( -0.039, 251.973, 153.584) ( 0.000, 252.014, 153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, 231.339, 164.441) ( 0.000, 231.370, 164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, 0.062, 0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08) 177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 20.601, -11.189) ( -0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1siv_psi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sj0_e4d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skj_ur2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skx_rfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sl3_170.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1so3_tx4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1soo_h5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sp4_ep2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqa_ui1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqo_ui2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqt_ui3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sre_hab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srf_mtb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srg_mhb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sri_dmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srj_nab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sto_omp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1suq_185.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv5_65b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv9_dif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sve_i01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svg_i04.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svh_i08.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sxg_171.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1syh_cpw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sze_173.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) 185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) 185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) 185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) 185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) 185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) 185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) 185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) 185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) 185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) 185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) 185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) 185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) 185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) 185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) 185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) 185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) 185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) 185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) 185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szm_bi4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szo_cax.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1r_imb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1s_cbq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t24_oxq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t25_gag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t26_gbd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t32_ohh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t41_id5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4e_diz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4p_2bh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4r_ahi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4t_dir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5f_dhh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5p_1fh.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t64_tsn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t8i_ehd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t93_flv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9b_1cs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9c_1sm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9w_nfn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta2_176.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta6_177.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tcw_im1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tez_hdf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfj_dka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfz_869.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tg5_645.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgv_5ud.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgy_r1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tha_t33.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thc_fl9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thl_0db.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thz_326.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tip_f6p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_lpe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_pfs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjp_hpf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tka_n3t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkb_n1t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkc_m6t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkd_d3t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkt_h12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkx_gwb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkz_h16.sdf 177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) 177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05) 177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03) 177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05) 177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05) 177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08) 177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: ok 18 # gradients 177: ok 19 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29) 185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) 185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) 185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) 185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) 185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) 185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) 185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) 185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) 185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) 185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) 185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) 185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) 185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) 185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) 185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) 185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) 185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) 185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) 185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) 185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl1_h18.sdf 177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06) 177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02) 177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00) 177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00) 177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04) 177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02) 177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01) 177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00) 177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00) 177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23) 177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01) 177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10) 177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00) 177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00) 177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19) 177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01) 177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00) 177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01) 177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00) 177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01) 177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01) 177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00) 177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00) 177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00) 177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42) 177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02) 177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12) 177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00) 177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00) 177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22) 177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05) 177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00) 177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00) 177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00) 177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04) 177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01) 177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00) 177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00) 177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00) 177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06) 177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03) 177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23) 177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00) 177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00) 177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11) 177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11) 177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00) 177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00) 177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00) 177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09) 177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05) 177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01) 177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00) 177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00) 177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60) 177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64) 177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47) 177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00) 177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00) 177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87) 177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03) 177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57) 177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) 177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl3_h20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl8_ai3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_f89.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf 178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) 178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) 178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) 178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) 178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) 178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) 178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) 178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) 178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) 178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) 178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) 178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) 177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) 177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) 177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00) 177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00) 177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03) 177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01) 177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00) 177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00) 177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00) 177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15) 177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00) 177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00) 177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00) 177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19) 177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21) 177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00) 177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00) 177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12) 177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14) 177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00) 177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00) 177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14) 177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15) 177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00) 177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00) 177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07) 177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1to9_hmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tou_b1v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tow_crz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqs_sso.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqu_gha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqv_sse.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqw_blt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsl_a15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tve_178.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvo_frz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tw3_ert.sdf 185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) 185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) 185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) 185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) 185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) 185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) 185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) 185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) 185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) 185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) 185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) 185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) 185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) 185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) 185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) 185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) 185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) 185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) 185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1twn_ver.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1txi_tx5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tzc_pa5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0h_onm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0y_pa7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u19_htg.sdf 217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:1: SyntaxWarning: invalid escape sequence '\P' 217: """Test OpenBabel executables from Python 217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:30: SyntaxWarning: invalid escape sequence '\C' 217: smiles = """C12(C(N(C(=O)C)c3c2cccc3)=O)Nc2c(ccc(c2N1)OCCCC)OCCCC 217: . 217: ---------------------------------------------------------------------- 217: Ran 1 test in 1.697s 217: 217: OK 217: 200/229 Test #217: pytest_fastsearch ................ Passed 2.51 sec test 220 Start 220: pytest_kekule 220: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_kekule.cmake" 220: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 220: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1d_181.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1e_182.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1f_183.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1g_bbb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1x_hha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u21_p2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_gox.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_lag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u33_lm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3q_272.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3r_338.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3s_797.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3t_ccb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3w_fxy.sdf 177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00) 177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08) 177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10) 177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00) 177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00) 177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07) 177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09) 177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00) 177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00) 177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04) 177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04) 177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00) 177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00) 177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16) 177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16) 177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00) 177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00) 177: ok 20 # gradients 177: ok 21 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11) 177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21) 177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08) 177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00) 177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) 177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) 177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) 185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) 185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) 185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) 185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) 185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) 185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) 185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) 185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) 185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) 185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) 185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) 185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) 185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) 185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) 185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) 185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) 185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) 185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) 185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) 185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4g_hpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4m_h3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4o_ndd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u5c_bik.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u65_cp0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u68_npr.sdf 220: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6q_745.sdf 185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) 185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) 185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) 185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) 185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) 185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) 185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 22 # gradients 185: ok 23 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) 185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) 185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) 185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) 185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) 185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) 185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) 185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) 185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) 185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) 185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) 185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) 185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) 185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) 185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) 185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) 185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) 185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) 178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) 178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) 178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) 178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) 178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) 178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) 178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) 178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) 178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) 178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) 178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6s_dcc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u71_mxa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u88_gty.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9e_397.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9o_cns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9q_186.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ubw_gpp.sdf 177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) 177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.943, 1.510, -15.520) (-17.943, 1.511, -15.520) ( 0.00, 0.00, 0.00) 177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00) 177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07) 177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09) 177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02) 177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.262, 7.953, -11.544) ( -9.262, 7.953, -11.543) ( 0.00, 0.01, 0.00) 177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00) 177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06) 177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11) 177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02) 177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00) 177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00) 177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07) 177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13) 177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01) 177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00) 177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00) 177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21) 177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02) 177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03) 177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00) 177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00) 177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33) 177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63) 177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15) 177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00) 177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00) 177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05) 177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06) 177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) 177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) 185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) 185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) 185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) 185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) 185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) 185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) 185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) 185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) 185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) 185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) 185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) 185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) 185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) 185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) 185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) 185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) 185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) 185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) 185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) 185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) 185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) 185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) 185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) 185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) 185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) 185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) 185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) 185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) 185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) 185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) 185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) 185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1udu_cia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_oxn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_unl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf5_cdt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf8_ing.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uh0_mgc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhe_nsn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhh_czp.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) 185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) 185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) 185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) 185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) 185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) 185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) 185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) 185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) 185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) 185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) 185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) 185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) 185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) 185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) 185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) 185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) 185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) 185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) 185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) 185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) 185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) 185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) 185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) 185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) 185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) 185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) 185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) 185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) 185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) 185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhj_czb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhk_czn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhl_mei.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uip_pur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk0_frm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk1_frq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uki_537.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umc_4mv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umg_2fp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uml_fr4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ump_sqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unb_pn1.sdf 185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) 185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) 185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) 185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) 185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) 185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) 185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) 185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) 185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) 185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) 185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) 185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) 185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) 185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) 185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) 185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) 185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) 185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) 185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) 185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) 185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) 185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) 185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) 185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) 185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) 185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) 185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) 185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) 185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ung_alh.sdf 185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) 185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) 185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) 185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) 185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) 185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) 185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) 185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) 185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) 185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) 185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) 185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) 185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) 185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) 185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) 185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) 185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) 185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) 185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) 185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) 185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) 185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) 185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) 185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) 185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) 185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) 185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) 185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) 185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) 185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) 185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) 185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) 185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) 185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) 185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) 185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) 185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) 185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) 185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) 185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) 185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) 185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) 185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) 185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) 185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) 185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) 185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) 185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) 185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) 185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) 185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) 185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) 185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) 185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) 185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) 185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) 185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) 185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) 185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) 185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) 185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) 185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) 185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) 185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) 185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) 185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) 185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) 185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) 185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 24 # gradients 185: ok 25 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) 185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) 185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) 185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) 185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) 185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) 185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) 185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) 185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) 185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) 185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) 185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) 185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) 185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) 185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) 185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) 185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) 185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) 185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) 185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) 185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) 185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) 185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) 185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) 185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) 185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) 185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) 185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) 185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) 185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) 185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) 185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) 185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) 185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) 185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) 185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) 185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) 185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) 185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) 185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) 185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) 185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) 185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) 185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) 185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) 185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) 185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) 185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) 185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) 185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) 185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) 185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) 185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) 185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) 185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) 185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) 185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) 185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) 185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) 185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) 185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) 185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) 185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) 185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) 185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) 185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) 185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) 185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) 185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) 185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) 185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) 185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) 185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) 185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) 185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) 185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) 185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) 185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) 185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) 185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) 185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) 178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) 178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) 178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) 178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) 178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) 178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) 178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) 178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unh_ixm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uob_pnn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uom_pti.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uou_cmu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1upj_u01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uqs_gmm.sdf 177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) 177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) 177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) 177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06) 177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04) 177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00) 177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00) 177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09) 177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18) 177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03) 177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00) 177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00) 177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75) 177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13) 177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04) 177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00) 177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00) 177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11) 177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08) 177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01) 177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00) 177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00) 177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09) 177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07) 177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08) 177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00) 177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00) 177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39) 177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05) 177: angle ( 75.670, -103.322, 38.094) ( 75.679, -103.314, 38.101) ( 0.01, 0.01, 0.02) 177: torsion ( 1.249, -0.162, 1.416) ( 1.249, -0.161, 1.417) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01) 177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00) 177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99) 185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) 185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) 185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) 185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) 185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) 185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) 185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) 185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) 185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) 185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) 185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) 185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) 185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) 185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) 185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) 185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) 185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) 185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) 185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) 185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) 185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) 185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) 185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) 185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) 185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) 185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) 185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) 185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) 185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) 185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) 185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) 185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) 185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) 185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) 185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) 185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) 185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) 185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) 185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) 185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) 185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) 185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) 185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) 185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) 185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) 185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) 185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) 185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) 185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) 185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) 185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) 185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) 185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) 185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) 185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) 185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) 185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) 185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) 185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) 185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) 185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) 185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) 185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) 185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) 185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) 185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) 185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) 185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) 185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) 185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) 185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) 185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) 185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) 185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) 185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) 185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) 185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) 185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) 185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) 185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) 185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) 185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 26 # gradients 185: ok 27 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) 185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) 185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) 185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) 185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) 185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) 185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) 185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) 185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) 185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) 185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) 185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) 185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) 185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) 185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) 185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) 185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) 185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) 185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) 185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) 185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) 185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) 185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) 185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) 185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) 185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) 185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) 185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) 185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) 185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) 185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) 185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) 185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) 185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) 185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) 185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) 185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) 185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) 185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) 185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) 185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) 185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) 185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) 185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) 185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) 185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) 185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) 185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) 185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) 185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) 185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) 185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) 185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) 185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) 185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) 185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) 185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) 185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) 185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) 185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) 185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) 185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) 185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) 185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) 185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) 185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) 185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) 185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) 185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) 185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) 185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) 185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) 185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) 185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) 185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) 185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) 185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) 185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) 185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) 185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) 185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) 185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) 185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) 185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) 185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) 185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) 185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) 185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) 185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) 185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) 185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) 185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) 185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) 185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) 185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) 185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) 185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) 185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) 185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) 185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) 185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) 185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) 185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) 185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) 185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) 185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) 185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) 185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) 185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) 185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) 185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) 185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) 185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) 185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) 185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) 185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) 185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) 185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) 185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) 185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) 185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) 185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) 185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) 185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) 185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) 185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) 185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) 185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) 185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) 185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) 185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) 185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) 185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) 185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) 185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) 185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) 185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) 185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) 185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1urw_i1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1usn_in9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ut6_a8n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utt_cp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utz_pf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu7_bi2.sdf 185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) 185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) 185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) 185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) 185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) 185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) 185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) 185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) 185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) 185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) 185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) 185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) 185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) 185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) 185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) 185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) 185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) 185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) 185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) 185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) 185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) 185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) 185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) 185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) 185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) 185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) 185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) 185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) 185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) 185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 28 # gradients 185: ok 29 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) 185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) 185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) 185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) 185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) 185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) 185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) 185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) 185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) 185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) 185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) 185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) 185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) 185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) 185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) 185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) 185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) 185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) 185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) 185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) 185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) 185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) 185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) 185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) 185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) 185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) 185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) 185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) 185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) 185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) 185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) 185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) 185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) 185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) 185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) 185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) 185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) 185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) 185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) 185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) 185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) 185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) 185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) 185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) 185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) 185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) 185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) 185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) 185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) 185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) 185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) 185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) 185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) 185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) 185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) 185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) 185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) 185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) 185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) 185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) 185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) 185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) 185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) 185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) 185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) 185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) 185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) 185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) 185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) 185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) 185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) 185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) 185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) 185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) 185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) 185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) 185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) 185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) 185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) 185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) 185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) 185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) 185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) 185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) 185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) 185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) 185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) 185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) 185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) 185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) 185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) 185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) 185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) 185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) 185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) 185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) 185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) 185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) 185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) 185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) 185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) 185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) 185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) 185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) 185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) 185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) 185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) 185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) 185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) 185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) 185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) 185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) 185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) 185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) 185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) 185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) 185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) 185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) 185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) 185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) 185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) 185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) 185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) 185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) 185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) 185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) 185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) 185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) 185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) 185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 30 # gradients 185: ok 31 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) 185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) 185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) 185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) 185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) 185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) 185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) 185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) 185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) 185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) 185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) 185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) 185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) 185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) 185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) 185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) 185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu9_bi3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uum_afi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uuo_brf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv5_brw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv6_cce.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvt_i48.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvu_dch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uw6_nct.sdf 185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) 185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) 185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) 185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) 185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) 185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) 185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) 185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) 185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) 185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) 185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) 185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) 185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) 185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) 185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) 185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) 185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) 185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) 185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) 185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) 185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) 185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) 185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) 185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) 185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) 185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) 185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) 185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) 185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) 185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) 185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) 185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) 185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) 185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) 185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) 185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) 185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) 185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) 185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) 185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) 185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) 185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) 185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) 185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) 185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) 185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) 185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) 185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) 185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) 185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) 185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) 185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) 185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) 185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) 185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwf_deg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwt_gtl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyc_pu7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyd_pu8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uye_pu9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyf_pu1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyh_pu0.sdf 185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) 185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) 185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) 185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) 185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) 185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) 185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) 185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) 185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) 185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) 185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) 185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) 185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) 185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) 185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) 185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) 185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) 185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) 185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) 185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) 185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) 185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) 185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) 185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyi_puz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyk_pux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uym_pu3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyr_d1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uys_h1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uz1_ifl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uzw_cdh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v08_ntz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v0o_inr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1a_kdg.sdf 178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) 178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) 178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) 178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) 178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) 178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 18 # gradients 178: ok 19 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) 178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) 178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) 178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) 178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) 178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) 178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) 178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) 178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) 178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) 185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) 185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) 185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) 185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) 185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) 185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) 185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) 185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) 185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) 185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) 185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) 185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) 185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) 185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) 185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) 185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) 185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) 185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) 185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1j_fa3.sdf 177: bond ( 3.025, -78.820, 25.958) ( 3.043, -78.802, 25.977) ( 0.59, 0.02, 0.07) 177: angle (-49.068, 110.969, -36.714) (-49.060, 110.978, -36.707) ( 0.02, 0.01, 0.02) 177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.677, -13.640, 11.362) ( 7.677, -13.639, 11.362) ( 0.00, 0.00, 0.00) 177: electro ( -0.032, 0.235, -0.211) ( -0.032, 0.235, -0.211) ( 0.00, 0.00, 0.00) 177: 16 ( 31.729, -35.552, 15.159) ( 31.757, -35.525, 15.186) ( 0.09, 0.07, 0.17) 177: bond ( -1.351, 47.387, -25.784) ( -1.333, 47.405, -25.766) ( 1.36, 0.04, 0.07) 177: angle ( 33.555, -81.751, 34.045) ( 33.564, -81.742, 34.052) ( 0.03, 0.01, 0.02) 177: torsion ( 1.197, -0.589, 7.374) ( 1.197, -0.589, 7.374) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.709, -0.821, -0.520) ( -1.709, -0.821, -0.520) ( 0.01, 0.01, 0.00) 177: electro ( 0.038, 0.221, 0.046) ( 0.038, 0.221, 0.046) ( 0.00, 0.00, 0.00) 177: 17 ( 6.118, -32.326, -49.852) ( 6.145, -32.298, -49.826) ( 0.43, 0.09, 0.05) 177: bond (-11.675, -75.819, 2.896) (-11.658, -75.800, 2.913) ( 0.14, 0.02, 0.61) 177: angle ( 12.832, 40.812, -50.366) ( 12.841, 40.821, -50.358) ( 0.07, 0.02, 0.02) 177: torsion ( 1.947, 1.741, -2.677) ( 1.947, 1.741, -2.677) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.215, 1.061, 0.274) ( 3.216, 1.061, 0.274) ( 0.00, 0.00, 0.00) 177: electro ( -0.201, -0.121, 0.021) ( -0.201, -0.121, 0.021) ( 0.00, 0.00, 0.00) 177: 18 (-33.161, 52.536, 15.536) (-33.134, 52.563, 15.562) ( 0.08, 0.05, 0.17) 177: bond ( 0.939, 25.907, 0.494) ( 0.957, 25.925, 0.513) ( 1.75, 0.07, 0.92) 177: angle (-36.770, 12.993, 13.369) (-36.762, 13.000, 13.376) ( 0.02, 0.06, 0.06) 177: torsion ( 2.724, 0.710, 3.961) ( 2.724, 0.711, 3.961) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.234, 13.366, -2.363) ( -0.233, 13.367, -2.363) ( 0.01, 0.00, 0.00) 177: electro ( 0.180, -0.440, 0.075) ( 0.180, -0.440, 0.075) ( 0.00, 0.00, 0.00) 177: 19 ( 37.987, 7.123, 15.649) ( 38.014, 7.150, 15.676) ( 0.07, 0.38, 0.17) 177: bond ( -0.323, 9.038, 1.714) ( -0.305, 9.056, 1.733) ( 0.60, 0.21, 1.08) 177: angle ( 26.612, -1.957, 20.358) ( 26.620, -1.949, 20.366) ( 0.03, 0.41, 0.04) 177: torsion ( 1.649, -0.902, -3.804) ( 1.649, -0.902, -3.804) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 10.597, 0.994, -2.622) ( 10.597, 0.994, -2.622) ( 0.00, 0.02, 0.00) 177: electro ( -0.547, -0.050, 0.004) ( -0.547, -0.050, 0.004) ( 0.00, 0.00, 0.00) 177: 20 (-10.381, 15.215, -40.486) (-10.354, 15.243, -40.459) ( 0.26, 0.18, 0.07) 177: bond ( 10.285, -8.664, 4.027) ( 10.303, -8.645, 4.045) ( 0.18, 0.21, 0.45) 177: angle ( 0.393, 19.206, -30.998) ( 0.400, 19.214, -30.989) ( 0.30, 0.04, 0.03) 177: torsion ( -3.530, -0.913, 0.087) ( -3.530, -0.913, 0.087) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.801, 5.682, -13.790) (-17.800, 5.683, -13.790) ( 0.00, 0.01, 0.00) 177: electro ( 0.272, -0.096, 0.188) ( 0.272, -0.096, 0.188) ( 0.00, 0.00, 0.00) 177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) 177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) 177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) 219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:1: SyntaxWarning: invalid escape sequence '\P' 219: """Test OpenBabel executables from Python 219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:26: SyntaxWarning: invalid escape sequence '\F' 219: self.smiles = """C methane 219: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stdin = io.open(p2cwrite, 'wb', bufsize) 219: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stdout = io.open(c2pread, 'rb', bufsize) 219: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stderr = io.open(errread, 'rb', bufsize) 219: . 219: ---------------------------------------------------------------------- 219: Ran 1 test in 2.855s 219: 219: OK 219: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1k_3fp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2h_gun.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2o_anh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v39_m7g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3q_2di.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3x_d76.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v40_o16.sdf 178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) 178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) 178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) 178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) 178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) 178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) 178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) 178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) 178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) 178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) 178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) 178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) 178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) 178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) 178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) 178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) 178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) 178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) 178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) 178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) 178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) 178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) 178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) 178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) 178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) 178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) 178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) 178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) 178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) 178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) 178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) 185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) 185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) 185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) 185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) 185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) 185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) 185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) 185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 32 # gradients 185: ok 33 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) 185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) 185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) 185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) 185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) 185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) 185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) 185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) 185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) 185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) 185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) 185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) 185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) 185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) 185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) 185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) 185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) 185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) 185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) 185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) 201/229 Test #219: pytest_unique .................... Passed 3.42 sec test 221 Start 221: pytest_pdbformat 221: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_pdbformat.cmake" 221: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 221: Test timeout computed to be: 1500 185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) 185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) 185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) 185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) 185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) 185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) 185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) 185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) 185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) 185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) 185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) 185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) 185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) 185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) 185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) 185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) 185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) 185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) 185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) 185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) 185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) 185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) 185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) 185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) 185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) 185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) 185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) 185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) 185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) 185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) 185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) 185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) 185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) 185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) 185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) 185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) 185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) 185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) 185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) 185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) 185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) 185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) 185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) 185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) 185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) 185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) 185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) 185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) 185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) 185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) 185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) 185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) 185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) 185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) 185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) 185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) 185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) 185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) 185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) 185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) 185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) 185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) 185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) 185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) 185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) 185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) 185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) 185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) 185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) 185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) 185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) 185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) 185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) 185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) 185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) 185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) 185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) 185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) 185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) 185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) 185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) 185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) 185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) 185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) 178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) 178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) 178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) 178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) 178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) 178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) 178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) 178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) 178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) 178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) 178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) 178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) 178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) 178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) 178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) 178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) 178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) 178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) 178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) 178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) 178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) 178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) 178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) 178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v41_azg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v45_3dg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v48_ha1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v4s_mrk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5y_4hc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5z_2hc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v79_fr7.sdf 177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) 177: electro ( 0.125, -0.041, 0.005) ( 0.125, -0.041, 0.005) ( 0.00, 0.00, 0.00) 177: 22 (-16.148, 23.784, 55.343) (-16.122, 23.811, 55.371) ( 0.17, 0.11, 0.05) 177: bond ( 5.914, -13.650, -25.328) ( 5.932, -13.632, -25.309) ( 0.31, 0.13, 0.07) 177: angle (-16.459, 16.679, 60.398) (-16.451, 16.687, 60.406) ( 0.05, 0.05, 0.01) 177: torsion ( 0.827, -1.949, 1.055) ( 0.827, -1.949, 1.055) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.533, 22.878, 19.525) ( -6.533, 22.879, 19.525) ( 0.01, 0.00, 0.00) 177: electro ( 0.103, -0.174, -0.307) ( 0.103, -0.174, -0.307) ( 0.00, 0.00, 0.00) 177: 23 ( 1.239, 24.267, -60.315) ( 1.266, 24.294, -60.288) ( 2.16, 0.11, 0.04) 177: bond (-32.251, -19.993, 7.102) (-32.234, -19.975, 7.120) ( 0.06, 0.09, 0.26) 177: angle ( 42.431, 23.788, -56.689) ( 42.440, 23.797, -56.680) ( 0.02, 0.04, 0.01) 177: torsion ( -0.297, 6.929, -1.857) ( -0.297, 6.929, -1.856) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.931, 13.671, -9.129) ( -8.931, 13.672, -9.129) ( 0.00, 0.00, 0.00) 177: electro ( 0.288, -0.129, 0.257) ( 0.288, -0.129, 0.257) ( 0.00, 0.00, 0.00) 177: 24 (-42.391, 41.088, 4.587) (-42.363, 41.115, 4.614) ( 0.07, 0.07, 0.57) 177: bond ( 38.562, -24.577, -11.848) ( 38.580, -24.559, -11.830) ( 0.05, 0.08, 0.15) 177: angle (-65.211, 51.416, 37.818) (-65.202, 51.425, 37.826) ( 0.01, 0.02, 0.02) 177: torsion ( -4.487, 2.988, 1.987) ( -4.486, 2.988, 1.988) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.129, 11.373, -23.582) (-11.129, 11.373, -23.581) ( 0.01, 0.00, 0.00) 177: electro ( -0.126, -0.112, 0.211) ( -0.126, -0.112, 0.211) ( 0.00, 0.00, 0.00) 177: 25 (-28.101, -61.144, -25.772) (-28.073, -61.115, -25.745) ( 0.10, 0.05, 0.10) 177: bond (-98.484, -40.750, 51.097) (-98.467, -40.731, 51.115) ( 0.02, 0.05, 0.04) 177: angle ( 73.204, -34.175, -58.194) ( 73.213, -34.166, -58.186) ( 0.01, 0.03, 0.01) 177: torsion ( 2.203, -2.710, -10.758) ( 2.203, -2.710, -10.758) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.869, 16.592, -7.909) ( -4.869, 16.592, -7.909) ( 0.01, 0.00, 0.00) 177: electro ( -0.154, -0.101, -0.008) ( -0.154, -0.101, -0.008) ( 0.00, 0.00, 0.00) 177: 26 ( 35.161, -13.615, -7.818) ( 35.190, -13.587, -7.791) ( 0.08, 0.21, 0.34) 177: bond (103.369, 5.170, -50.791) (103.386, 5.189, -50.773) ( 0.02, 0.35, 0.04) 177: angle (-63.196, -26.589, 42.786) (-63.185, -26.580, 42.794) ( 0.02, 0.03, 0.02) 177: torsion ( -1.603, -0.711, 1.139) ( -1.603, -0.710, 1.140) ( 0.01, 0.03, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.485, 8.521, -0.920) ( -3.485, 8.521, -0.920) ( 0.01, 0.00, 0.00) 177: electro ( 0.076, -0.007, -0.032) ( 0.076, -0.007, -0.032) ( 0.00, 0.00, 0.00) 177: 27 (-14.837, 26.774, 43.062) (-14.810, 26.801, 43.089) ( 0.18, 0.10, 0.06) 177: bond ( 4.117, -17.524, -19.432) ( 4.135, -17.505, -19.413) ( 0.44, 0.11, 0.10) 177: angle (-13.628, 41.763, 43.917) (-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02) 177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) 221: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) 178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) 178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) 178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) 178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) 178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) 178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) 178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) 178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) 178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) 178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) 178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) 178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) 178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 20 # gradients 178: ok 21 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) 185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) 185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) 185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) 185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) 185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) 185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) 185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) 185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) 185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) 185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) 185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 34 # gradients 185: ok 35 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) 185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) 185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) 185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) 185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) 185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) 185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) 185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) 185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) 185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) 185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) 185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) 208: ok 95 # SMARTS matched the SMILES molecule 208: ok 96 # SMARTS matched the SMILES molecule 208: ok 97 # SMARTS matched the SMILES molecule 208: ok 98 # SMARTS matched the SMILES molecule 208: ok 99 # SMARTS matched the SMILES molecule 208: ok 100 # SMARTS matched the SMILES molecule 208: ok 101 # SMARTS matched the SMILES molecule 208: ok 102 # SMARTS matched the SMILES molecule 208: ok 103 # SMARTS matched the SMILES molecule 208: ok 104 # SMARTS matched the SMILES molecule 208: ok 105 # SMARTS matched the SMILES molecule 208: ok 106 # SMARTS matched the SMILES molecule 208: ok 107 # SMARTS matched the SMILES molecule 208: ok 108 # SMARTS matched the SMILES molecule 208: ok 109 # SMARTS matched the SMILES molecule 208: ok 110 # SMARTS matched the SMILES molecule 208: ok 111 # SMARTS matched the SMILES molecule 208: ok 112 # SMARTS matched the SMILES molecule 208: ok 113 # SMARTS matched the SMILES molecule 208: ok 114 # SMARTS matched the SMILES molecule 208: ok 115 # SMARTS matched the SMILES molecule 208: ok 116 # SMARTS matched the SMILES molecule 208: ok 117 # SMARTS matched the SMILES molecule 208: ok 118 # SMARTS matched the SMILES molecule 208: ok 119 # SMARTS matched the SMILES molecule 208: ok 120 # SMARTS matched the SMILES molecule 208: ok 121 # SMARTS matched the SMILES molecule 208: ok 122 # SMARTS matched the SMILES molecule 208: ok 123 # SMARTS matched the SMILES molecule 208: ok 124 # SMARTS matched the SMILES molecule 208: ok 125 # SMARTS matched the SMILES molecule 208: ok 126 # SMARTS matched the SMILES molecule 208: ok 127 # SMARTS matched the SMILES molecule 208: ok 128 # SMARTS matched the SMILES molecule 208: ok 129 # SMARTS matched the SMILES molecule 208: ok 130 # SMARTS matched the SMILES molecule 208: ok 131 # SMARTS matched the SMILES molecule 208: ok 132 # SMARTS matched the SMILES molecule 208: ok 133 # SMARTS matched the SMILES molecule 208: ok 134 # SMARTS matched the SMILES molecule 208: ok 135 # SMARTS matched the SMILES molecule 208: ok 136 # SMARTS matched the SMILES molecule 208: ok 137 # SMARTS matched the SMILES molecule 208: ok 138 # SMARTS matched the SMILES molecule 208: ok 139 # SMARTS matched the SMILES molecule 208: ok 140 # SMARTS matched the SMILES molecule 208: ok 141 # SMARTS matched the SMILES molecule 208: ok 142 # SMARTS matched the SMILES molecule 208: ok 143 # SMARTS matched the SMILES molecule 208: ok 144 # SMARTS matched the SMILES molecule 208: ok 145 # SMARTS matched the SMILES molecule 208: ok 146 # SMARTS matched the SMILES molecule 208: ok 147 # SMARTS matched the SMILES molecule 208: ok 148 # SMARTS matched the SMILES molecule 208: ok 149 # SMARTS matched the SMILES molecule 208: ok 150 # SMARTS matched the SMILES molecule 208: ok 151 # SMARTS matched the SMILES molecule 208: ok 152 # SMARTS matched the SMILES molecule 208: ok 153 # SMARTS matched the SMILES molecule 208: ok 154 # SMARTS matched the SMILES molecule 208: ok 155 # SMARTS matched the SMILES molecule 208: ok 156 # SMARTS matched the SMILES molecule 208: ok 157 # SMARTS matched the SMILES molecule 208: ok 158 # SMARTS matched the SMILES molecule 208: ok 159 # SMARTS matched the SMILES molecule 208: ok 160 # SMARTS matched the SMILES molecule 208: ok 161 # SMARTS matched the SMILES molecule 208: ok 162 # SMARTS matched the SMILES molecule 208: ok 163 # SMARTS matched the SMILES molecule 208: ok 164 # SMARTS matched the SMILES molecule 208: ok 165 # SMARTS matched the SMILES molecule 208: ok 166 # SMARTS matched the SMILES molecule 208: ok 167 # SMARTS matched the SMILES molecule 208: ok 168 # SMARTS matched the SMILES molecule 208: ok 169 # SMARTS matched the SMILES molecule 208: ok 170 # SMARTS matched the SMILES molecule 208: ok 171 # SMARTS matched the SMILES molecule 208: ok 172 # SMARTS matched the SMILES molecule 208: ok 173 # SMARTS matched the SMILES molecule 208: ok 174 # SMARTS matched the SMILES molecule 208: ok 175 # SMARTS matched the SMILES molecule 208: ok 176 # SMARTS matched the SMILES molecule 208: ok 177 # SMARTS matched the SMILES molecule 208: ok 178 # SMARTS matched the SMILES molecule 208: ok 179 # SMARTS matched the SMILES molecule 208: ok 180 # SMARTS matched the SMILES molecule 208: ok 181 # SMARTS matched the SMILES molecule 208: ok 182 # SMARTS matched the SMILES molecule 208: ok 183 # SMARTS matched the SMILES molecule 208: ok 184 # SMARTS matched the SMILES molecule 208: ok 185 # SMARTS matched the SMILES molecule 208: ok 186 # SMARTS matched the SMILES molecule 208: ok 187 # SMARTS matched the SMILES molecule 208: ok 188 # SMARTS matched the SMILES molecule 208: ok 189 # SMARTS matched the SMILES molecule 208: ok 190 # SMARTS matched the SMILES molecule 208: ok 191 # SMARTS matched the SMILES molecule 208: ok 192 # SMARTS matched the SMILES molecule 208: ok 193 # SMARTS matched the SMILES molecule 208: ok 194 # SMARTS matched the SMILES molecule 208: ok 195 # SMARTS matched the SMILES molecule 208: ok 196 # SMARTS matched the SMILES molecule 208: ok 197 # SMARTS matched the SMILES molecule 208: ok 198 # SMARTS matched the SMILES molecule 208: ok 199 # SMARTS matched the SMILES molecule 208: ok 200 # SMARTS matched the SMILES molecule 208: ok 201 # SMARTS matched the SMILES molecule 208: ok 202 # SMARTS matched the SMILES molecule 208: ok 203 # SMARTS matched the SMILES molecule 208: ok 204 # SMARTS matched the SMILES molecule 208: ok 205 # SMARTS matched the SMILES molecule 208: ok 206 # SMARTS matched the SMILES molecule 208: ok 207 # SMARTS matched the SMILES molecule 208: ok 208 # SMARTS matched the SMILES molecule 208: ok 209 # SMARTS matched the SMILES molecule 208: ok 210 # SMARTS matched the SMILES molecule 208: ok 211 # SMARTS matched the SMILES molecule 208: ok 212 # SMARTS matched the SMILES molecule 208: ok 213 # SMARTS matched the SMILES molecule 208: ok 214 # SMARTS matched the SMILES molecule 208: ok 215 # SMARTS matched the SMILES molecule 208: ok 216 # SMARTS matched the SMILES molecule 208: ok 217 # SMARTS matched the SMILES molecule 208: ok 218 # SMARTS matched the SMILES molecule 208: ok 219 # SMARTS matched the SMILES molecule 208: ok 220 # SMARTS matched the SMILES molecule 208: ok 221 # SMARTS matched the SMILES molecule 208: ok 222 # SMARTS matched the SMILES molecule 208: ok 223 # SMARTS matched the SMILES molecule 208: ok 224 # SMARTS matched the SMILES molecule 208: ok 225 # SMARTS matched the SMILES molecule 208: ok 226 # SMARTS matched the SMILES molecule 208: ok 227 # SMARTS matched the SMILES molecule 208: ok 228 # SMARTS matched the SMILES molecule 208: ok 229 # SMARTS matched the SMILES molecule 208: ok 230 # SMARTS matched the SMILES molecule 208: ok 231 # SMARTS matched the SMILES molecule 208: ok 232 # SMARTS matched the SMILES molecule 208: ok 233 # SMARTS matched the SMILES molecule 208: ok 234 # SMARTS matched the SMILES molecule 208: ok 235 # SMARTS matched the SMILES molecule 208: ok 236 # SMARTS matched the SMILES molecule 208: ok 237 # SMARTS matched the SMILES molecule 208: ok 238 # SMARTS matched the SMILES molecule 208: ok 239 # SMARTS matched the SMILES molecule 208: ok 240 # SMARTS matched the SMILES molecule 208: ok 241 # SMARTS matched the SMILES molecule 208: ok 242 # SMARTS matched the SMILES molecule 208: ok 243 # SMARTS matched the SMILES molecule 208: ok 244 # SMARTS matched the SMILES molecule 208: ok 245 # SMARTS matched the SMILES molecule 208: ok 246 # SMARTS matched the SMILES molecule 208: ok 247 # SMARTS matched the SMILES molecule 208: ok 248 # SMARTS matched the SMILES molecule 208: ok 249 # SMARTS matched the SMILES molecule 208: ok 250 # SMARTS matched the SMILES molecule 208: ok 251 # SMARTS matched the SMILES molecule 208: ok 252 # SMARTS matched the SMILES molecule 208: ok 253 # SMARTS matched the SMILES molecule 208: ok 254 # SMARTS matched the SMILES molecule 208: ok 255 # SMARTS matched the SMILES molecule 208: ok 256 # SMARTS matched the SMILES molecule 208: ok 257 # SMARTS matched the SMILES molecule 208: ok 258 # SMARTS matched the SMILES molecule 208: ok 259 # SMARTS matched the SMILES molecule 208: ok 260 # SMARTS matched the SMILES molecule 208: ok 261 # SMARTS matched the SMILES molecule 208: ok 262 # SMARTS matched the SMILES molecule 208: ok 263 # SMARTS matched the SMILES molecule 208: ok 264 # SMARTS matched the SMILES molecule 208: ok 265 # SMARTS matched the SMILES molecule 208: ok 266 # SMARTS matched the SMILES molecule 208: ok 267 # SMARTS matched the SMILES molecule 208: ok 268 # SMARTS matched the SMILES molecule 208: ok 269 # SMARTS matched the SMILES molecule 208: ok 270 # SMARTS matched the SMILES molecule 208: ok 271 # SMARTS matched the SMILES molecule 208: ok 272 # SMARTS matched the SMILES molecule 208: ok 273 # SMARTS matched the SMILES molecule 208: ok 274 # SMARTS matched the SMILES molecule 208: ok 275 # SMARTS matched the SMILES molecule 208: ok 276 # SMARTS matched the SMILES molecule 208: ok 277 # SMARTS matched the SMILES molecule 208: ok 278 # SMARTS matched the SMILES molecule 208: ok 279 # SMARTS matched the SMILES molecule 208: ok 280 # SMARTS matched the SMILES molecule 208: ok 281 # SMARTS matched the SMILES molecule 208: ok 282 # SMARTS matched the SMILES molecule 208: ok 283 # SMARTS matched the SMILES molecule 208: ok 284 # SMARTS matched the SMILES molecule 208: ok 285 # SMARTS matched the SMILES molecule 208: ok 286 # SMARTS matched the SMILES molecule 208: ok 287 # SMARTS matched the SMILES molecule 208: ok 288 # SMARTS matched the SMILES molecule 208: ok 289 # SMARTS matched the SMILES molecule 208: ok 290 # SMARTS matched the SMILES molecule 208: ok 291 # SMARTS matched the SMILES molecule 208: ok 292 # SMARTS matched the SMILES molecule 208: ok 293 # SMARTS matched the SMILES molecule 208: ok 294 # SMARTS matched the SMILES molecule 208: ok 295 # SMARTS matched the SMILES molecule 208: ok 296 # SMARTS matched the SMILES molecule 208: ok 297 # SMARTS matched the SMILES molecule 208: ok 298 # SMARTS matched the SMILES molecule 208: ok 299 # SMARTS matched the SMILES molecule 208: ok 300 # SMARTS matched the SMILES molecule 208: ok 301 # SMARTS matched the SMILES molecule 208: ok 302 # SMARTS matched the SMILES molecule 208: ok 303 # SMARTS matched the SMILES molecule 208: ok 304 # SMARTS matched the SMILES molecule 208: ok 305 # SMARTS matched the SMILES molecule 208: ok 306 # SMARTS matched the SMILES molecule 208: ok 307 # SMARTS matched the SMILES molecule 208: ok 308 # SMARTS matched the SMILES molecule 208: ok 309 # SMARTS matched the SMILES molecule 208: ok 310 # SMARTS matched the SMILES molecule 208: ok 311 # SMARTS matched the SMILES molecule 208: ok 312 # SMARTS matched the SMILES molecule 208: ok 313 # SMARTS matched the SMILES molecule 208: ok 314 # SMARTS matched the SMILES molecule 208: ok 315 # SMARTS matched the SMILES molecule 208: ok 316 # SMARTS matched the SMILES molecule 208: ok 317 # SMARTS matched the SMILES molecule 208: ok 318 # SMARTS matched the SMILES molecule 208: ok 319 # SMARTS matched the SMILES molecule 208: ok 320 # SMARTS matched the SMILES molecule 208: ok 321 # SMARTS matched the SMILES molecule 208: ok 322 # SMARTS matched the SMILES molecule 208: ok 323 # SMARTS matched the SMILES molecule 208: ok 324 # SMARTS matched the SMILES molecule 208: ok 325 # SMARTS matched the SMILES molecule 208: ok 326 # SMARTS matched the SMILES molecule 208: ok 327 # SMARTS matched the SMILES molecule 208: ok 328 # SMARTS matched the SMILES molecule 208: ok 329 # SMARTS matched the SMILES molecule 208: ok 330 # SMARTS matched the SMILES molecule 208: ok 331 # SMARTS matched the SMILES molecule 208: ok 332 # SMARTS matched the SMILES molecule 208: ok 333 # SMARTS matched the SMILES molecule 208: ok 334 # SMARTS matched the SMILES molecule 208: ok 335 # SMARTS matched the SMILES molecule 208: ok 336 # SMARTS matched the SMILES molecule 208: ok 337 # SMARTS matched the SMILES molecule 208: ok 338 # SMARTS matched the SMILES molecule 208: ok 339 # SMARTS matched the SMILES molecule 208: ok 340 # SMARTS matched the SMILES molecule 208: ok 341 # SMARTS matched the SMILES molecule 208: ok 342 # SMARTS matched the SMILES molecule 208: ok 343 # SMARTS matched the SMILES molecule 208: ok 344 # SMARTS matched the SMILES molecule 208: ok 345 # SMARTS matched the SMILES molecule 208: ok 346 # SMARTS matched the SMILES molecule 208: ok 347 # SMARTS matched the SMILES molecule 208: ok 348 # SMARTS matched the SMILES molecule 208: ok 349 # SMARTS matched the SMILES molecule 208: ok 350 # SMARTS matched the SMILES molecule 208: ok 351 # SMARTS matched the SMILES molecule 208: ok 352 # SMARTS matched the SMILES molecule 208: ok 353 # SMARTS matched the SMILES molecule 208: ok 354 # SMARTS matched the SMILES molecule 208: ok 355 # SMARTS matched the SMILES molecule 208: ok 356 # SMARTS matched the SMILES molecule 208: ok 357 # SMARTS matched the SMILES molecule 208: ok 358 # SMARTS matched the SMILES molecule 208: ok 359 # SMARTS matched the SMILES molecule 208: ok 360 # SMARTS matched the SMILES molecule 208: ok 361 # SMARTS matched the SMILES molecule 208: ok 362 # SMARTS matched the SMILES molecule 208: ok 363 # SMARTS matched the SMILES molecule 208: ok 364 # SMARTS matched the SMILES molecule 208: ok 365 # SMARTS matched the SMILES molecule 208: ok 366 # SMARTS matched the SMILES molecule 208: ok 367 # SMARTS matched the SMILES molecule 208: ok 368 # SMARTS matched the SMILES molecule 208: ok 369 # SMARTS matched the SMILES molecule 208: ok 370 # SMARTS matched the SMILES molecule 208: ok 371 # SMARTS matched the SMILES molecule 208: ok 372 # SMARTS matched the SMILES molecule 208: ok 373 # SMARTS matched the SMILES molecule 185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) 185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) 185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) 185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) 185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) 185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) 185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) 185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) 185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) 185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) 185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) 185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) 185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) 185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) 185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) 185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) 185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) 185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) 185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) 185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) 185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) 185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) 185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) 185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) 185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) 185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) 185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) 185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) 185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) 185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) 185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) 185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 208: ok 374 # SMARTS matched the SMILES molecule 208: ok 375 # SMARTS matched the SMILES molecule 208: ok 376 # SMARTS matched the SMILES molecule 208: ok 377 # SMARTS matched the SMILES molecule 208: ok 378 # SMARTS matched the SMILES molecule 208: ok 379 # SMARTS matched the SMILES molecule 208: ok 380 # SMARTS matched the SMILES molecule 208: ok 381 # SMARTS matched the SMILES molecule 208: ok 382 # SMARTS matched the SMILES molecule 208: ok 383 # SMARTS matched the SMILES molecule 208: ok 384 # SMARTS matched the SMILES molecule 208: ok 385 # SMARTS matched the SMILES molecule 208: ok 386 # SMARTS matched the SMILES molecule 208: ok 387 # SMARTS matched the SMILES molecule 208: ok 388 # SMARTS matched the SMILES molecule 208: ok 389 # SMARTS matched the SMILES molecule 208: ok 390 # SMARTS matched the SMILES molecule 208: ok 391 # SMARTS matched the SMILES molecule 208: ok 392 # SMARTS matched the SMILES molecule 208: ok 393 # SMARTS matched the SMILES molecule 208: ok 394 # SMARTS matched the SMILES molecule 208: ok 395 # SMARTS matched the SMILES molecule 208: ok 396 # SMARTS matched the SMILES molecule 208: ok 397 # SMARTS matched the SMILES molecule 208: ok 398 # SMARTS matched the SMILES molecule 208: ok 399 # SMARTS matched the SMILES molecule 208: ok 400 # SMARTS matched the SMILES molecule 208: ok 401 # SMARTS matched the SMILES molecule 208: ok 402 # SMARTS matched the SMILES molecule 208: ok 403 # SMARTS matched the SMILES molecule 208: ok 404 # SMARTS matched the SMILES molecule 208: ok 405 # SMARTS matched the SMILES molecule 208: ok 406 # SMARTS matched the SMILES molecule 208: ok 407 # SMARTS matched the SMILES molecule 208: ok 408 # SMARTS matched the SMILES molecule 208: ok 409 # SMARTS matched the SMILES molecule 208: ok 410 # SMARTS matched the SMILES molecule 208: ok 411 # SMARTS matched the SMILES molecule 208: ok 412 # SMARTS matched the SMILES molecule 208: ok 413 # SMARTS matched the SMILES molecule 208: ok 414 # SMARTS matched the SMILES molecule 208: ok 415 # SMARTS matched the SMILES molecule 208: ok 416 # SMARTS matched the SMILES molecule 208: ok 417 # SMARTS matched the SMILES molecule 208: ok 418 # SMARTS matched the SMILES molecule 208: ok 419 # SMARTS matched the SMILES molecule 208: ok 420 # SMARTS matched the SMILES molecule 208: ok 421 # SMARTS matched the SMILES molecule 208: ok 422 # SMARTS matched the SMILES molecule 208: ok 423 # SMARTS matched the SMILES molecule 208: ok 424 # SMARTS matched the SMILES molecule 208: ok 425 # SMARTS matched the SMILES molecule 208: ok 426 # SMARTS matched the SMILES molecule 208: ok 427 # SMARTS matched the SMILES molecule 208: ok 428 # SMARTS matched the SMILES molecule 208: ok 429 # SMARTS matched the SMILES molecule 208: ok 430 # SMARTS matched the SMILES molecule 208: ok 431 # SMARTS matched the SMILES molecule 208: ok 432 # SMARTS matched the SMILES molecule 208: ok 433 # SMARTS matched the SMILES molecule 208: ok 434 # SMARTS matched the SMILES molecule 208: ok 435 # SMARTS matched the SMILES molecule 208: ok 436 # SMARTS matched the SMILES molecule 208: ok 437 # SMARTS matched the SMILES molecule 208: ok 438 # SMARTS matched the SMILES molecule 208: ok 439 # SMARTS matched the SMILES molecule 208: ok 440 # SMARTS matched the SMILES molecule 208: ok 441 # SMARTS matched the SMILES molecule 208: ok 442 # SMARTS matched the SMILES molecule 208: ok 443 # SMARTS matched the SMILES molecule 208: ok 444 # SMARTS matched the SMILES molecule 208: ok 445 # SMARTS matched the SMILES molecule 208: ok 446 # SMARTS matched the SMILES molecule 208: ok 447 # SMARTS matched the SMILES molecule 208: ok 448 # SMARTS matched the SMILES molecule 208: ok 449 # SMARTS matched the SMILES molecule 208: ok 450 # SMARTS matched the SMILES molecule 208: ok 451 # SMARTS matched the SMILES molecule 208: ok 452 # SMARTS matched the SMILES molecule 208: ok 453 # SMARTS matched the SMILES molecule 208: ok 454 # SMARTS matched the SMILES molecule 208: ok 455 # SMARTS matched the SMILES molecule 208: ok 456 # SMARTS matched the SMILES molecule 208: ok 457 # SMARTS matched the SMILES molecule 208: ok 458 # SMARTS matched the SMILES molecule 208: ok 459 # SMARTS matched the SMILES molecule 208: ok 460 # SMARTS matched the SMILES molecule 208: ok 461 # SMARTS matched the SMILES molecule 208: ok 462 # SMARTS matched the SMILES molecule 208: ok 463 # SMARTS matched the SMILES molecule 208: ok 464 # SMARTS matched the SMILES molecule 208: ok 465 # SMARTS matched the SMILES molecule 208: ok 466 # SMARTS matched the SMILES molecule 208: ok 467 # SMARTS matched the SMILES molecule 208: ok 468 # SMARTS matched the SMILES molecule 208: ok 469 # SMARTS matched the SMILES molecule 208: ok 470 # SMARTS matched the SMILES molecule 208: ok 471 # SMARTS matched the SMILES molecule 208: ok 472 # SMARTS matched the SMILES molecule 208: ok 473 # SMARTS matched the SMILES molecule 208: ok 474 # SMARTS matched the SMILES molecule 208: ok 475 # SMARTS matched the SMILES molecule 208: ok 476 # SMARTS matched the SMILES molecule 208: ok 477 # SMARTS matched the SMILES molecule 208: ok 478 # SMARTS matched the SMILES molecule 208: ok 479 # SMARTS matched the SMILES molecule 208: ok 480 # SMARTS matched the SMILES molecule 208: ok 481 # SMARTS matched the SMILES molecule 208: ok 482 # SMARTS matched the SMILES molecule 208: ok 483 # SMARTS matched the SMILES molecule 208: ok 484 # SMARTS matched the SMILES molecule 208: ok 485 # SMARTS matched the SMILES molecule 208: ok 486 # SMARTS matched the SMILES molecule 208: ok 487 # SMARTS matched the SMILES molecule 208: ok 488 # SMARTS matched the SMILES molecule 208: ok 489 # SMARTS matched the SMILES molecule 208: ok 490 # SMARTS matched the SMILES molecule 208: ok 491 # SMARTS matched the SMILES molecule 208: ok 492 # SMARTS matched the SMILES molecule 208: ok 493 # SMARTS matched the SMILES molecule 208: ok 494 # SMARTS matched the SMILES molecule 208: ok 495 # SMARTS matched the SMILES molecule 208: ok 496 # SMARTS matched the SMILES molecule 208: ok 497 # SMARTS matched the SMILES molecule 208: ok 498 # SMARTS matched the SMILES molecule 208: ok 499 # SMARTS matched the SMILES molecule 208: ok 500 # SMARTS matched the SMILES molecule 208: ok 501 # SMARTS matched the SMILES molecule 208: ok 502 # SMARTS matched the SMILES molecule 208: ok 503 # SMARTS matched the SMILES molecule 208: ok 504 # SMARTS matched the SMILES molecule 208: ok 505 # SMARTS matched the SMILES molecule 208: ok 506 # SMARTS matched the SMILES molecule 208: ok 507 # SMARTS matched the SMILES molecule 208: ok 508 # SMARTS matched the SMILES molecule 208: ok 509 # SMARTS matched the SMILES molecule 208: ok 510 # SMARTS matched the SMILES molecule 208: ok 511 # SMARTS matched the SMILES molecule 208: ok 512 # SMARTS matched the SMILES molecule 208: ok 513 # SMARTS matched the SMILES molecule 208: ok 514 # SMARTS matched the SMILES molecule 208: ok 515 # SMARTS matched the SMILES molecule 208: ok 516 # SMARTS matched the SMILES molecule 208: ok 517 # SMARTS matched the SMILES molecule 208: ok 518 # SMARTS matched the SMILES molecule 208: ok 519 # SMARTS matched the SMILES molecule 208: ok 520 # SMARTS matched the SMILES molecule 208: ok 521 # SMARTS matched the SMILES molecule 208: ok 522 # SMARTS matched the SMILES molecule 208: ok 523 # SMARTS matched the SMILES molecule 208: ok 524 # SMARTS matched the SMILES molecule 208: ok 525 # SMARTS matched the SMILES molecule 208: ok 526 # SMARTS matched the SMILES molecule 208: ok 527 # SMARTS matched the SMILES molecule 208: ok 528 # SMARTS matched the SMILES molecule 208: ok 529 # SMARTS matched the SMILES molecule 208: ok 530 # SMARTS matched the SMILES molecule 208: ok 531 # SMARTS matched the SMILES molecule 208: ok 532 # SMARTS matched the SMILES molecule 208: ok 533 # SMARTS matched the SMILES molecule 208: ok 534 # SMARTS matched the SMILES molecule 208: ok 535 # SMARTS matched the SMILES molecule 208: ok 536 # SMARTS matched the SMILES molecule 208: ok 537 # SMARTS matched the SMILES molecule 208: ok 538 # SMARTS matched the SMILES molecule 208: ok 539 # SMARTS matched the SMILES molecule 208: ok 540 # SMARTS matched the SMILES molecule 208: ok 541 # SMARTS matched the SMILES molecule 208: ok 542 # SMARTS matched the SMILES molecule 208: ok 543 # SMARTS matched the SMILES molecule 208: ok 544 # SMARTS matched the SMILES molecule 208: ok 545 # SMARTS matched the SMILES molecule 208: ok 546 # SMARTS matched the SMILES molecule 208: ok 547 # SMARTS matched the SMILES molecule 208: ok 548 # SMARTS matched the SMILES molecule 208: ok 549 # SMARTS matched the SMILES molecule 208: ok 550 # SMARTS matched the SMILES molecule 208: ok 551 # SMARTS matched the SMILES molecule 208: ok 552 # SMARTS matched the SMILES molecule 208: ok 553 # SMARTS matched the SMILES molecule 208: ok 554 # SMARTS matched the SMILES molecule 208: ok 555 # SMARTS matched the SMILES molecule 208: ok 556 # SMARTS matched the SMILES molecule 208: ok 557 # SMARTS matched the SMILES molecule 208: ok 558 # SMARTS matched the SMILES molecule 208: ok 559 # SMARTS matched the SMILES molecule 208: ok 560 # SMARTS matched the SMILES molecule 208: ok 561 # SMARTS matched the SMILES molecule 208: ok 562 # SMARTS matched the SMILES molecule 208: ok 563 # SMARTS matched the SMILES molecule 208: ok 564 # SMARTS matched the SMILES molecule 208: ok 565 # SMARTS matched the SMILES molecule 208: ok 566 # SMARTS matched the SMILES molecule 208: ok 567 # SMARTS matched the SMILES molecule 208: ok 568 # SMARTS matched the SMILES molecule 208: ok 569 # SMARTS matched the SMILES molecule 208: ok 570 # SMARTS matched the SMILES molecule 208: ok 571 # SMARTS matched the SMILES molecule 208: ok 572 # SMARTS matched the SMILES molecule 208: ok 573 # SMARTS matched the SMILES molecule 208: ok 574 # SMARTS matched the SMILES molecule 208: ok 575 # SMARTS matched the SMILES molecule 208: ok 576 # SMARTS matched the SMILES molecule 208: ok 577 # SMARTS matched the SMILES molecule 208: ok 578 # SMARTS matched the SMILES molecule 208: ok 579 # SMARTS matched the SMILES molecule 208: ok 580 # SMARTS matched the SMILES molecule 208: ok 581 # SMARTS matched the SMILES molecule 208: ok 582 # SMARTS matched the SMILES molecule 208: ok 583 # SMARTS matched the SMILES molecule 208: ok 584 # SMARTS matched the SMILES molecule 208: ok 585 # SMARTS matched the SMILES molecule 208: ok 586 # SMARTS matched the SMILES molecule 208: ok 587 # SMARTS matched the SMILES molecule 208: ok 588 # SMARTS matched the SMILES molecule 208: ok 589 # SMARTS matched the SMILES molecule 208: ok 590 # SMARTS matched the SMILES molecule 208: ok 591 # SMARTS matched the SMILES molecule 208: ok 592 # SMARTS matched the SMILES molecule 208: ok 593 # SMARTS matched the SMILES molecule 208: ok 594 # SMARTS matched the SMILES molecule 208: ok 595 # SMARTS matched the SMILES molecule 208: ok 596 # SMARTS matched the SMILES molecule 208: ok 597 # SMARTS matched the SMILES molecule 208: ok 598 # SMARTS matched the SMILES molecule 208: ok 599 # SMARTS matched the SMILES molecule 208: ok 600 # SMARTS matched the SMILES molecule 208: ok 601 # SMARTS matched the SMILES molecule 208: ok 602 # SMARTS matched the SMILES molecule 208: ok 603 # SMARTS matched the SMILES molecule 208: ok 604 # SMARTS matched the SMILES molecule 208: ok 605 # SMARTS matched the SMILES molecule 208: ok 606 # SMARTS matched the SMILES molecule 208: ok 607 # SMARTS matched the SMILES molecule 208: ok 608 # SMARTS matched the SMILES molecule 208: ok 609 # SMARTS matched the SMILES molecule 208: ok 610 # SMARTS matched the SMILES molecule 208: ok 611 # SMARTS matched the SMILES molecule 208: ok 612 # SMARTS matched the SMILES molecule 208: ok 613 # SMARTS matched the SMILES molecule 208: ok 614 # SMARTS matched the SMILES molecule 208: ok 615 # SMARTS matched the SMILES molecule 208: ok 616 # SMARTS matched the SMILES molecule 208: ok 617 # SMARTS matched the SMILES molecule 208: ok 618 # SMARTS matched the SMILES molecule 208: ok 619 # SMARTS matched the SMILES molecule 208: ok 620 # SMARTS matched the SMILES molecule 208: ok 621 # SMARTS matched the SMILES molecule 208: ok 622 # SMARTS matched the SMILES molecule 208: ok 623 # SMARTS matched the SMILES molecule 208: ok 624 # SMARTS matched the SMILES molecule 208: ok 625 # SMARTS matched the SMILES molecule 208: ok 626 # SMARTS matched the SMILES molecule 208: ok 627 # SMARTS matched the SMILES molecule 208: ok 628 # SMARTS matched the SMILES molecule 208: ok 629 # SMARTS matched the SMILES molecule 208: ok 630 # SMARTS matched the SMILES molecule 208: ok 631 # SMARTS matched the SMILES molecule 208: ok 632 # SMARTS matched the SMILES molecule 208: ok 633 # SMARTS matched the SMILES molecule 208: ok 634 # SMARTS matched the SMILES molecule 208: ok 635 # SMARTS matched the SMILES molecule 208: ok 636 # SMARTS matched the SMILES molecule 208: ok 637 # SMARTS matched the SMILES molecule 208: ok 638 # SMARTS matched the SMILES molecule 208: ok 639 # SMARTS matched the SMILES molecule 208: ok 640 # SMARTS matched the SMILES molecule 208: ok 641 # SMARTS matched the SMILES molecule 208: ok 642 # SMARTS matched the SMILES molecule 208: ok 643 # SMARTS matched the SMILES molecule 208: ok 644 # SMARTS matched the SMILES molecule 208: ok 645 # SMARTS matched the SMILES molecule 208: ok 646 # SMARTS matched the SMILES molecule 208: ok 647 # SMARTS matched the SMILES molecule 208: ok 648 # SMARTS matched the SMILES molecule 208: ok 649 # SMARTS matched the SMILES molecule 208: ok 650 # SMARTS matched the SMILES molecule 208: ok 651 # SMARTS matched the SMILES molecule 208: ok 652 # SMARTS matched the SMILES molecule 208: ok 653 # SMARTS matched the SMILES molecule 208: ok 654 # SMARTS matched the SMILES molecule 208: ok 655 # SMARTS matched the SMILES molecule 208: ok 656 # SMARTS matched the SMILES molecule 208: ok 657 # SMARTS matched the SMILES molecule 208: ok 658 # SMARTS matched the SMILES molecule 208: ok 659 # SMARTS matched the SMILES molecule 208: ok 660 # SMARTS matched the SMILES molecule 208: ok 661 # SMARTS matched the SMILES molecule 208: ok 662 # SMARTS matched the SMILES molecule 208: ok 663 # SMARTS matched the SMILES molecule 208: ok 664 # SMARTS matched the SMILES molecule 208: ok 665 # SMARTS matched the SMILES molecule 208: ok 666 # SMARTS matched the SMILES molecule 208: ok 667 # SMARTS matched the SMILES molecule 208: ok 668 # SMARTS matched the SMILES molecule 208: ok 669 # SMARTS matched the SMILES molecule 208: ok 670 # SMARTS matched the SMILES molecule 208: ok 671 # SMARTS matched the SMILES molecule 208: ok 672 # SMARTS matched the SMILES molecule 208: ok 673 # SMARTS matched the SMILES molecule 208: ok 674 # SMARTS matched the SMILES molecule 208: ok 675 # SMARTS matched the SMILES molecule 208: ok 676 # SMARTS matched the SMILES molecule 208: ok 677 # SMARTS matched the SMILES molecule 208: ok 678 # SMARTS matched the SMILES molecule 208: ok 679 # SMARTS matched the SMILES molecule 208: ok 680 # SMARTS matched the SMILES molecule 208: ok 681 # SMARTS matched the SMILES molecule 208: ok 682 # SMARTS matched the SMILES molecule 208: ok 683 # SMARTS matched the SMILES molecule 208: ok 684 # SMARTS matched the SMILES molecule 208: ok 685 # SMARTS matched the SMILES molecule 208: ok 686 # SMARTS matched the SMILES molecule 208: ok 687 # SMARTS matched the SMILES molecule 208: ok 688 # SMARTS matched the SMILES molecule 208: ok 689 # SMARTS matched the SMILES molecule 208: ok 690 # SMARTS matched the SMILES molecule 208: ok 691 # SMARTS matched the SMILES molecule 208: ok 692 # SMARTS matched the SMILES molecule 208: ok 693 # SMARTS matched the SMILES molecule 208: ok 694 # SMARTS matched the SMILES molecule 208: ok 695 # SMARTS matched the SMILES molecule 208: ok 696 # SMARTS matched the SMILES molecule 208: ok 697 # SMARTS matched the SMILES molecule 208: ok 698 # SMARTS matched the SMILES molecule 208: ok 699 # SMARTS matched the SMILES molecule 208: ok 700 # SMARTS matched the SMILES molecule 208: ok 701 # SMARTS matched the SMILES molecule 208: ok 702 # SMARTS matched the SMILES molecule 208: ok 703 # SMARTS matched the SMILES molecule 208: ok 704 # SMARTS matched the SMILES molecule 208: ok 705 # SMARTS matched the SMILES molecule 208: ok 706 # SMARTS matched the SMILES molecule 208: ok 707 # SMARTS matched the SMILES molecule 208: ok 708 # SMARTS matched the SMILES molecule 208: ok 709 # SMARTS matched the SMILES molecule 208: ok 710 # SMARTS matched the SMILES molecule 208: ok 711 # SMARTS matched the SMILES molecule 208: ok 712 # SMARTS matched the SMILES molecule 208: ok 713 # SMARTS matched the SMILES molecule 208: ok 714 # SMARTS matched the SMILES molecule 208: ok 715 # SMARTS matched the SMILES molecule 208: ok 716 # SMARTS matched the SMILES molecule 208: ok 717 # SMARTS matched the SMILES molecule 208: ok 718 # SMARTS matched the SMILES molecule 208: ok 719 # SMARTS matched the SMILES molecule 208: ok 720 # SMARTS matched the SMILES molecule 208: ok 721 # SMARTS matched the SMILES molecule 208: ok 722 # SMARTS matched the SMILES molecule 208: ok 723 # SMARTS matched the SMILES molecule 208: ok 724 # SMARTS matched the SMILES molecule 208: ok 725 # SMARTS matched the SMILES molecule 208: ok 726 # SMARTS matched the SMILES molecule 208: ok 727 # SMARTS matched the SMILES molecule 208: ok 728 # SMARTS matched the SMILES molecule 208: ok 729 # SMARTS matched the SMILES molecule 208: ok 730 # SMARTS matched the SMILES molecule 208: ok 731 # SMARTS matched the SMILES molecule 208: ok 732 # SMARTS matched the SMILES molecule 208: ok 733 # SMARTS matched the SMILES molecule 208: ok 734 # SMARTS matched the SMILES molecule 208: ok 735 # SMARTS matched the SMILES molecule 208: ok 736 # SMARTS matched the SMILES molecule 208: ok 737 # SMARTS matched the SMILES molecule 208: ok 738 # SMARTS matched the SMILES molecule 208: ok 739 # SMARTS matched the SMILES molecule 208: ok 740 # SMARTS matched the SMILES molecule 208: ok 741 # SMARTS matched the SMILES molecule 208: ok 742 # SMARTS matched the SMILES molecule 208: ok 743 # SMARTS matched the SMILES molecule 208: ok 744 # SMARTS matched the SMILES molecule 208: ok 745 # SMARTS matched the SMILES molecule 208: ok 746 # SMARTS matched the SMILES molecule 177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) 177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) 177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) 177: angle ( -1.698, 5.503, -0.586) ( -1.696, 5.505, -0.581) ( 0.07, 0.03, 0.28) 177: torsion ( 3.366, -7.648, -0.412) ( 3.366, -7.648, -0.412) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.291, -7.560, -4.551) ( -9.291, -7.560, -4.551) ( 0.00, 0.00, 0.00) 177: electro ( 1.340, 1.861, 0.252) ( 1.340, 1.861, 0.252) ( 0.00, 0.00, 0.00) 177: 29 ( 1.135, 9.164, 22.858) ( 1.139, 9.169, 22.870) ( 0.29, 0.05, 0.05) 177: bond ( -5.112, 12.768, 26.865) ( -5.112, 12.770, 26.876) ( 0.01, 0.02, 0.04) 177: angle ( -1.676, -6.965, 2.989) ( -1.674, -6.963, 2.990) ( 0.14, 0.03, 0.02) 177: torsion ( 5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00) 177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00) 177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09) 177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12) 177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01) 177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00) 177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00) 177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07) 177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04) 177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01) 177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00) 177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00) 177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19) 177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12) 177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04) 177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00) 177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00) 177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38) 177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06) 177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01) 177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00) 177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) 177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) 177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) 185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) 185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) 185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) 185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) 185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) 185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) 185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) 185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) 185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) 185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) 185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) 185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) 185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) 185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) 185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) 185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) 185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) 185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) 185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) 185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) 185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) 185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) 185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) 185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) 185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) 185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) 185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) 185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) 185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v7a_frc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v9q_czm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1va6_p2s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vaf_arr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vam_pna.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vcj_iba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_mos.sdf 208: ok 747 # SMARTS matched the SMILES molecule 208: ok 748 # SMARTS matched the SMILES molecule 208: ok 749 # SMARTS matched the SMILES molecule 208: ok 750 # SMARTS matched the SMILES molecule 208: ok 751 # SMARTS matched the SMILES molecule 208: ok 752 # SMARTS matched the SMILES molecule 208: ok 753 # SMARTS matched the SMILES molecule 208: ok 754 # SMARTS matched the SMILES molecule 208: ok 755 # SMARTS matched the SMILES molecule 208: ok 756 # SMARTS matched the SMILES molecule 208: ok 757 # SMARTS matched the SMILES molecule 208: ok 758 # SMARTS matched the SMILES molecule 208: ok 759 # SMARTS matched the SMILES molecule 208: ok 760 # SMARTS matched the SMILES molecule 208: ok 761 # SMARTS matched the SMILES molecule 208: ok 762 # SMARTS matched the SMILES molecule 208: ok 763 # SMARTS matched the SMILES molecule 208: ok 764 # SMARTS matched the SMILES molecule 208: ok 765 # SMARTS matched the SMILES molecule 208: ok 766 # SMARTS matched the SMILES molecule 208: ok 767 # SMARTS matched the SMILES molecule 208: ok 768 # SMARTS matched the SMILES molecule 208: ok 769 # SMARTS matched the SMILES molecule 208: ok 770 # SMARTS matched the SMILES molecule 208: ok 771 # SMARTS matched the SMILES molecule 208: ok 772 # SMARTS matched the SMILES molecule 208: ok 773 # SMARTS matched the SMILES molecule 208: ok 774 # SMARTS matched the SMILES molecule 208: ok 775 # SMARTS matched the SMILES molecule 208: ok 776 # SMARTS matched the SMILES molecule 208: ok 777 # SMARTS matched the SMILES molecule 208: ok 778 # SMARTS matched the SMILES molecule 208: ok 779 # SMARTS matched the SMILES molecule 208: ok 780 # SMARTS matched the SMILES molecule 208: ok 781 # SMARTS matched the SMILES molecule 208: ok 782 # SMARTS matched the SMILES molecule 208: ok 783 # SMARTS matched the SMILES molecule 208: ok 784 # SMARTS matched the SMILES molecule 208: ok 785 # SMARTS matched the SMILES molecule 208: ok 786 # SMARTS matched the SMILES molecule 208: ok 787 # SMARTS matched the SMILES molecule 208: ok 788 # SMARTS matched the SMILES molecule 208: ok 789 # SMARTS matched the SMILES molecule 208: ok 790 # SMARTS matched the SMILES molecule 208: ok 791 # SMARTS matched the SMILES molecule 208: ok 792 # SMARTS matched the SMILES molecule 208: ok 793 # SMARTS matched the SMILES molecule 208: ok 794 # SMARTS matched the SMILES molecule 208: ok 795 # SMARTS matched the SMILES molecule 208: ok 796 # SMARTS matched the SMILES molecule 208: ok 797 # SMARTS matched the SMILES molecule 208: ok 798 # SMARTS matched the SMILES molecule 208: ok 799 # SMARTS matched the SMILES molecule 208: ok 800 # SMARTS matched the SMILES molecule 208: ok 801 # SMARTS matched the SMILES molecule 208: ok 802 # SMARTS matched the SMILES molecule 208: ok 803 # SMARTS matched the SMILES molecule 208: ok 804 # SMARTS matched the SMILES molecule 208: ok 805 # SMARTS matched the SMILES molecule 208: ok 806 # SMARTS matched the SMILES molecule 208: ok 807 # SMARTS matched the SMILES molecule 208: ok 808 # SMARTS matched the SMILES molecule 208: ok 809 # SMARTS matched the SMILES molecule 208: ok 810 # SMARTS matched the SMILES molecule 208: ok 811 # SMARTS matched the SMILES molecule 208: ok 812 # SMARTS matched the SMILES molecule 208: ok 813 # SMARTS matched the SMILES molecule 208: ok 814 # SMARTS matched the SMILES molecule 208: ok 815 # SMARTS matched the SMILES molecule 208: ok 816 # SMARTS matched the SMILES molecule 208: ok 817 # SMARTS matched the SMILES molecule 208: ok 818 # SMARTS matched the SMILES molecule 208: ok 819 # SMARTS matched the SMILES molecule 208: ok 820 # SMARTS matched the SMILES molecule 208: ok 821 # SMARTS matched the SMILES molecule 208: ok 822 # SMARTS matched the SMILES molecule 208: ok 823 # SMARTS matched the SMILES molecule 208: ok 824 # SMARTS matched the SMILES molecule 208: ok 825 # SMARTS matched the SMILES molecule 208: ok 826 # SMARTS matched the SMILES molecule 208: ok 827 # SMARTS matched the SMILES molecule 208: ok 828 # SMARTS matched the SMILES molecule 208: ok 829 # SMARTS matched the SMILES molecule 208: ok 830 # SMARTS matched the SMILES molecule 208: ok 831 # SMARTS matched the SMILES molecule 208: ok 832 # SMARTS matched the SMILES molecule 208: ok 833 # SMARTS matched the SMILES molecule 208: ok 834 # SMARTS matched the SMILES molecule 208: ok 835 # SMARTS matched the SMILES molecule 208: ok 836 # SMARTS matched the SMILES molecule 208: ok 837 # SMARTS matched the SMILES molecule 208: ok 838 # SMARTS matched the SMILES molecule 208: ok 839 # SMARTS matched the SMILES molecule 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_ysh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1veb_i05.sdf 208: ok 840 # SMARTS matched the SMILES molecule 208: ok 841 # SMARTS matched the SMILES molecule 208: ok 842 # SMARTS matched the SMILES molecule 208: ok 843 # SMARTS matched the SMILES molecule 208: ok 844 # SMARTS matched the SMILES molecule 208: ok 845 # SMARTS matched the SMILES molecule 208: ok 846 # SMARTS matched the SMILES molecule 208: ok 847 # SMARTS matched the SMILES molecule 208: ok 848 # SMARTS matched the SMILES molecule 208: ok 849 # SMARTS matched the SMILES molecule 208: ok 850 # SMARTS matched the SMILES molecule 208: ok 851 # SMARTS matched the SMILES molecule 208: ok 852 # SMARTS matched the SMILES molecule 208: ok 853 # SMARTS matched the SMILES molecule 208: ok 854 # SMARTS matched the SMILES molecule 208: ok 855 # SMARTS matched the SMILES molecule 208: ok 856 # SMARTS matched the SMILES molecule 208: ok 857 # SMARTS matched the SMILES molecule 208: ok 858 # SMARTS matched the SMILES molecule 208: ok 859 # SMARTS matched the SMILES molecule 208: ok 860 # SMARTS matched the SMILES molecule 208: ok 861 # SMARTS matched the SMILES molecule 208: ok 862 # SMARTS matched the SMILES molecule 208: ok 863 # SMARTS matched the SMILES molecule 208: ok 864 # SMARTS matched the SMILES molecule 208: ok 865 # SMARTS matched the SMILES molecule 208: ok 866 # SMARTS matched the SMILES molecule 208: ok 867 # SMARTS matched the SMILES molecule 208: ok 868 # SMARTS matched the SMILES molecule 208: ok 869 # SMARTS matched the SMILES molecule 208: ok 870 # SMARTS matched the SMILES molecule 208: ok 871 # SMARTS matched the SMILES molecule 208: ok 872 # SMARTS matched the SMILES molecule 208: ok 873 # SMARTS matched the SMILES molecule 208: ok 874 # SMARTS matched the SMILES molecule 208: ok 875 # SMARTS matched the SMILES molecule 208: ok 876 # SMARTS matched the SMILES molecule 208: ok 877 # SMARTS matched the SMILES molecule 208: ok 878 # SMARTS matched the SMILES molecule 208: ok 879 # SMARTS matched the SMILES molecule 208: ok 880 # SMARTS matched the SMILES molecule 208: ok 881 # SMARTS matched the SMILES molecule 208: ok 882 # SMARTS matched the SMILES molecule 208: ok 883 # SMARTS matched the SMILES molecule 208: ok 884 # SMARTS matched the SMILES molecule 208: ok 885 # SMARTS matched the SMILES molecule 208: ok 886 # SMARTS matched the SMILES molecule 208: ok 887 # SMARTS matched the SMILES molecule 208: ok 888 # SMARTS matched the SMILES molecule 208: ok 889 # SMARTS matched the SMILES molecule 208: ok 890 # SMARTS matched the SMILES molecule 208: ok 891 # SMARTS matched the SMILES molecule 208: ok 892 # SMARTS matched the SMILES molecule 208: ok 893 # SMARTS matched the SMILES molecule 208: ok 894 # SMARTS matched the SMILES molecule 208: ok 895 # SMARTS matched the SMILES molecule 208: ok 896 # SMARTS matched the SMILES molecule 208: ok 897 # SMARTS matched the SMILES molecule 208: ok 898 # SMARTS matched the SMILES molecule 208: ok 899 # SMARTS matched the SMILES molecule 208: ok 900 # SMARTS matched the SMILES molecule 208: ok 901 # SMARTS matched the SMILES molecule 208: ok 902 # SMARTS matched the SMILES molecule 208: ok 903 # SMARTS matched the SMILES molecule 208: ok 904 # SMARTS matched the SMILES molecule 208: ok 905 # SMARTS matched the SMILES molecule 208: ok 906 # SMARTS matched the SMILES molecule 208: ok 907 # SMARTS matched the SMILES molecule 208: ok 908 # SMARTS matched the SMILES molecule 208: ok 909 # SMARTS matched the SMILES molecule 208: ok 910 # SMARTS matched the SMILES molecule 208: ok 911 # SMARTS matched the SMILES molecule 208: ok 912 # SMARTS matched the SMILES molecule 208: ok 913 # SMARTS matched the SMILES molecule 208: ok 914 # SMARTS matched the SMILES molecule 208: ok 915 # SMARTS matched the SMILES molecule 208: ok 916 # SMARTS matched the SMILES molecule 208: ok 917 # SMARTS matched the SMILES molecule 208: ok 918 # SMARTS matched the SMILES molecule 208: ok 919 # SMARTS matched the SMILES molecule 208: ok 920 # SMARTS matched the SMILES molecule 208: ok 921 # SMARTS matched the SMILES molecule 208: ok 922 # SMARTS matched the SMILES molecule 208: ok 923 # SMARTS matched the SMILES molecule 208: ok 924 # SMARTS matched the SMILES molecule 208: ok 925 # SMARTS matched the SMILES molecule 208: ok 926 # SMARTS matched the SMILES molecule 208: ok 927 # SMARTS matched the SMILES molecule 208: ok 928 # SMARTS matched the SMILES molecule 208: ok 929 # SMARTS matched the SMILES molecule 208: ok 930 # SMARTS matched the SMILES molecule 208: ok 931 # SMARTS matched the SMILES molecule 208: ok 932 # SMARTS matched the SMILES molecule 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vgc_v36.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj3_tab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj9_5in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vja_7in.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vjy_460.sdf 185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) 185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) 185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) 185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) 185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) 185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) 185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) 185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) 185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) 185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) 185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) 185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) 185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) 185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) 185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) 185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) 185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) 185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) 185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) 185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) 185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) 185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) 185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) 185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) 185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) 185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) 185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) 185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) 185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) 185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) 185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) 185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) 185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) 185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) 185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) 185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) 185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) 185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) 185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) 185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) 185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) 185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) 185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) 185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) 185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) 185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) 185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) 185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) 185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) 185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) 185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) 185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) 185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) 185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) 185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) 185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) 185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) 185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) 185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) 185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) 185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vkg_cri.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vm1_taz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vzq_shy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w04_hcg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w06_w05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0c_taq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0y_771.sdf 185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) 185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) 185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) 185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) 185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) 185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) 185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) 185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) 185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) 185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) 185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) 185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) 185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) 185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) 185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) 185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) 185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) 185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) 185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) 185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) 185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) 185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) 185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) 185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) 185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0z_si1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w11_sk1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w13_sm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t2p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t4p.sdf 185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) 185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) 185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) 185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) 185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) 185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) 185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) 185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) 185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) 185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) 185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) 185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) 185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) 185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) 185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) 185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) 185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) 185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) 185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) 185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) 185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) 185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) 185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) 185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) 185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) 185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) 185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) 185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) 185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) 185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) 185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) 185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) 185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) 185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) 185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) 185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) 185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) 185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) 185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) 185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) 185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) 185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) 185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) 185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) 185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1p_gio.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1t_chq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1v_alj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1y_typ.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w22_nhb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts1.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) 185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) 185: angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04) 185: torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10) 185: bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25) 185: angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00) 185: torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02) 185: bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01) 185: angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01) 185: torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02) 185: bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05) 185: angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01) 185: torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05) 185: bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07) 185: angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01) 185: torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04) 185: bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00) 185: angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01) 185: torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01) 185: oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94) 185: vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) 185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) 208: ok 933 # SMARTS matched the SMILES molecule 208: ok 934 # SMARTS matched the SMILES molecule 208: ok 935 # SMARTS matched the SMILES molecule 208: ok 936 # SMARTS matched the SMILES molecule 208: ok 937 # SMARTS matched the SMILES molecule 208: ok 938 # SMARTS matched the SMILES molecule 208: ok 939 # SMARTS matched the SMILES molecule 208: ok 940 # SMARTS matched the SMILES molecule 208: ok 941 # SMARTS matched the SMILES molecule 208: ok 942 # SMARTS matched the SMILES molecule 208: ok 943 # SMARTS matched the SMILES molecule 208: ok 944 # SMARTS matched the SMILES molecule 208: ok 945 # SMARTS matched the SMILES molecule 208: ok 946 # SMARTS matched the SMILES molecule 208: ok 947 # SMARTS matched the SMILES molecule 208: ok 948 # SMARTS matched the SMILES molecule 208: ok 949 # SMARTS matched the SMILES molecule 208: ok 950 # SMARTS matched the SMILES molecule 208: ok 951 # SMARTS matched the SMILES molecule 208: ok 952 # SMARTS matched the SMILES molecule 208: ok 953 # SMARTS matched the SMILES molecule 208: ok 954 # SMARTS matched the SMILES molecule 208: ok 955 # SMARTS matched the SMILES molecule 208: ok 956 # SMARTS matched the SMILES molecule 208: ok 957 # SMARTS matched the SMILES molecule 208: ok 958 # SMARTS matched the SMILES molecule 208: ok 959 # SMARTS matched the SMILES molecule 208: ok 960 # SMARTS matched the SMILES molecule 208: ok 961 # SMARTS matched the SMILES molecule 208: ok 962 # SMARTS matched the SMILES molecule 208: ok 963 # SMARTS matched the SMILES molecule 208: ok 964 # SMARTS matched the SMILES molecule 208: ok 965 # SMARTS matched the SMILES molecule 208: ok 966 # SMARTS matched the SMILES molecule 208: ok 967 # SMARTS matched the SMILES molecule 208: ok 968 # SMARTS matched the SMILES molecule 208: ok 969 # SMARTS matched the SMILES molecule 208: ok 970 # SMARTS matched the SMILES molecule 208: ok 971 # SMARTS matched the SMILES molecule 208: ok 972 # SMARTS matched the SMILES molecule 208: ok 973 # SMARTS matched the SMILES molecule 208: ok 974 # SMARTS matched the SMILES molecule 208: ok 975 # SMARTS matched the SMILES molecule 208: ok 976 # SMARTS matched the SMILES molecule 208: ok 977 # SMARTS matched the SMILES molecule 208: ok 978 # SMARTS matched the SMILES molecule 208: ok 979 # SMARTS matched the SMILES molecule 208: ok 980 # SMARTS matched the SMILES molecule 208: ok 981 # SMARTS matched the SMILES molecule 208: ok 982 # SMARTS matched the SMILES molecule 208: ok 983 # SMARTS matched the SMILES molecule 208: ok 984 # SMARTS matched the SMILES molecule 208: ok 985 # SMARTS matched the SMILES molecule 208: ok 986 # SMARTS matched the SMILES molecule 208: ok 987 # SMARTS matched the SMILES molecule 208: ok 988 # SMARTS matched the SMILES molecule 208: ok 989 # SMARTS matched the SMILES molecule 208: ok 990 # SMARTS matched the SMILES molecule 208: ok 991 # SMARTS matched the SMILES molecule 208: ok 992 # SMARTS matched the SMILES molecule 208: ok 993 # SMARTS matched the SMILES molecule 208: ok 994 # SMARTS matched the SMILES molecule 208: 1..994 185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) 185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06) 185: bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08) 185: angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03) 185: torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15) 185: bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12) 185: angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01) 185: torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31) 185: bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05) 185: angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02) 185: torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) 185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) 185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) 185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) 185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01) 185: angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05) 185: torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04) 185: bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02) 185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) 185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 202/229 Test #208: test_smilesmatch_1 ............... Passed 5.58 sec test 222 Start 222: pytest_RInChI 222: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_RInChI.cmake" 222: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 222: Test timeout computed to be: 1500 185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) 185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) 185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) 185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) 185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) 185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) 185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) 185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) 185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) 185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 36 # gradients 185: 1..36 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2d_4ip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2k_380.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2o_p1c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3j_oxz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3v_mdz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3y_pvc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4l_gl8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4o_ua3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4p_um3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4q_umf.sdf 203/229 Test #185: test_ffuff_1 ..................... Passed 8.36 sec test 223 Start 223: pybindtest_bindings 223: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_bindings.cmake" 223: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 223: Test timeout computed to be: 1500 178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) 178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) 178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) 178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) 178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) 178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) 178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) 178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) 178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) 178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) 178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) 178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) 178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) 178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) 178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) 178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) 178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) 178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) 178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) 178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) 178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) 178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) 178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) 178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) 178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) 178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) 178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) 178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) 178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) 178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) 178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) 178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) 178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) 222: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01) 177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.595, 4.208, -8.007) (-11.595, 4.208, -8.007) ( 0.00, 0.00, 0.00) 177: electro ( 0.037, -0.319, 0.167) ( 0.037, -0.319, 0.167) ( 0.00, 0.00, 0.00) 177: 35 ( -0.153, 2.884, 15.147) ( -0.149, 2.888, 15.159) ( 0.06, 0.12, 0.08) 177: bond ( -5.651, 5.533, 15.742) ( -5.650, 5.534, 15.753) ( 0.03, 0.03, 0.07) 177: angle ( 8.976, -0.225, 3.298) ( 8.979, -0.223, 3.298) ( 0.03, 0.04, 0.01) 177: torsion ( 0.041, -3.843, 1.365) ( 0.041, -3.843, 1.365) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.628, 1.379, -5.426) ( -3.628, 1.379, -5.426) ( 0.01, 0.00, 0.00) 177: electro ( 0.109, 0.040, 0.169) ( 0.109, 0.040, 0.169) ( 0.00, 0.00, 0.00) 177: 36 ( 5.573, -10.443, 1.601) ( 5.576, -10.429, 1.603) ( 0.06, 0.13, 0.16) 177: bond ( 2.447, -12.323, 1.178) ( 2.448, -12.309, 1.178) ( 0.02, 0.11, 0.02) 177: angle ( 9.835, 2.579, 6.502) ( 9.837, 2.579, 6.504) ( 0.02, 0.01, 0.03) 177: torsion ( 1.139, 0.057, -1.770) ( 1.139, 0.057, -1.770) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.878, -0.677, -4.353) ( -7.878, -0.677, -4.353) ( 0.00, 0.00, 0.00) 177: electro ( 0.030, -0.079, 0.042) ( 0.030, -0.079, 0.042) ( 0.00, 0.00, 0.00) 177: 37 ( 2.702, 11.065, -14.075) ( 2.706, 11.068, -14.063) ( 0.15, 0.02, 0.09) 177: bond ( 5.434, -1.965, -15.059) ( 5.436, -1.965, -15.047) ( 0.03, 0.01, 0.08) 177: angle ( -6.922, 9.749, -3.773) ( -6.920, 9.751, -3.773) ( 0.03, 0.02, 0.01) 177: torsion ( -1.385, 6.532, -1.353) ( -1.385, 6.532, -1.353) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.021, -3.169, 6.271) ( 6.021, -3.169, 6.271) ( 0.00, 0.00, 0.00) 177: electro ( -0.447, -0.082, -0.161) ( -0.447, -0.082, -0.161) ( 0.00, 0.00, 0.00) 177: 38 ( 6.424, 19.193, 1.053) ( 6.427, 19.207, 1.056) ( 0.05, 0.07, 0.22) 177: bond ( -3.922, 19.838, 1.549) ( -3.921, 19.851, 1.549) ( 0.02, 0.07, 0.01) 177: angle ( 18.258, 4.139, -6.820) ( 18.260, 4.139, -6.818) ( 0.01, 0.00, 0.03) 177: torsion ( -1.009, -0.621, 5.406) ( -1.009, -0.621, 5.406) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.486, -4.338, 0.616) ( -6.486, -4.338, 0.616) ( 0.01, 0.00, 0.00) 177: electro ( -0.416, 0.175, 0.302) ( -0.416, 0.175, 0.302) ( 0.00, 0.00, 0.00) 177: 39 ( 2.389, 11.625, 2.946) ( 2.393, 11.639, 2.948) ( 0.16, 0.12, 0.06) 177: bond ( -0.674, 12.590, -2.228) ( -0.674, 12.604, -2.228) ( 0.01, 0.11, 0.02) 177: angle ( -3.946, -0.319, -0.610) ( -3.943, -0.319, -0.610) ( 0.08, 0.00, 0.00) 177: torsion ( -0.192, 0.884, 5.056) ( -0.192, 0.884, 5.057) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.973, -1.258, 0.526) ( 6.973, -1.258, 0.526) ( 0.00, 0.00, 0.00) 177: electro ( 0.229, -0.271, 0.203) ( 0.229, -0.271, 0.203) ( 0.00, 0.00, 0.00) 177: 40 ( 0.317, 6.239, -12.048) ( 0.323, 6.243, -12.038) ( 0.18, 0.06, 0.08) 177: bond ( -6.745, 3.732, -10.241) ( -6.741, 3.733, -10.232) ( 0.06, 0.03, 0.09) 177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) 177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6h_tit.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6k_lan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6r_gnt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6y_equ.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w78_pd8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7g_miu.sdf 223: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7x_413.sdf 177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) 177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) 177: bond ( -5.788, 3.588, 9.319) ( -5.784, 3.590, 9.329) ( 0.06, 0.04, 0.10) 177: angle ( 8.488, 16.065, -0.919) ( 8.490, 16.067, -0.919) ( 0.02, 0.01, 0.07) 177: torsion ( -3.730, -1.289, -1.817) ( -3.730, -1.289, -1.817) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.346, -7.951, -0.446) ( -1.346, -7.950, -0.446) ( 0.00, 0.00, 0.00) 177: electro ( 0.103, 0.039, 0.071) ( 0.103, 0.039, 0.071) ( 0.00, 0.00, 0.00) 177: 42 ( -3.377, 4.884, -9.057) ( -3.374, 4.887, -9.044) ( 0.09, 0.05, 0.15) 177: bond ( 1.963, 0.521, -10.197) ( 1.964, 0.521, -10.183) ( 0.03, 0.00, 0.13) 177: angle ( -9.996, 8.198, -1.508) ( -9.994, 8.200, -1.507) ( 0.02, 0.03, 0.01) 177: torsion ( -0.144, 6.172, 0.288) ( -0.145, 6.172, 0.288) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.858, -9.999, 2.352) ( 4.858, -9.999, 2.352) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.008, 0.007) ( -0.058, -0.008, 0.007) ( 0.00, 0.00, 0.00) 177: 43 ( -3.105, 8.144, -3.972) ( -3.101, 8.156, -3.969) ( 0.14, 0.14, 0.08) 177: bond ( -3.568, 8.130, 2.505) ( -3.565, 8.141, 2.507) ( 0.06, 0.14, 0.04) 177: angle ( 1.193, 4.827, -13.981) ( 1.195, 4.828, -13.979) ( 0.17, 0.01, 0.02) 177: torsion ( -2.182, -2.621, 5.410) ( -2.182, -2.621, 5.410) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.453, -2.137, 2.022) ( 1.453, -2.137, 2.022) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, -0.054, 0.073) ( -0.001, -0.054, 0.073) ( 0.00, 0.00, 0.00) 177: 44 (-10.784, 4.905, -2.290) (-10.780, 4.909, -2.279) ( 0.03, 0.09, 0.48) 177: bond ( -1.245, -1.494, -3.293) ( -1.244, -1.492, -3.283) ( 0.12, 0.15, 0.32) 177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01) 177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00) 177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00) 177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08) 177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06) 177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11) 177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00) 177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00) 177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06) 177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05) 177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01) 177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) 177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w82_l10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w83_l11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8l_1p3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8m_e1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w96_s1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_cgt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_gol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wax_lo1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb5_syr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb6_vxx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbk_568.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbn_l09.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbs_li2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbt_wbt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wci_wwf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wda_bag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wkg_poi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm0_plb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm1_ptb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wn6_bst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1woa_g2h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wok_cnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wop_ffo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wqv_psm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wrr_unc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ws4_amg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wss_3cb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wsv_thh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wtg_3bp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wua_ap8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wun_p5b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wut_bn2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wuy_bn3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv0_bn4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv1_bn5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv7_5pi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvj_ibc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvx_bd4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxj_ipl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxy_frk.sdf 177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07) 177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15) 177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09) 177: torsion ( 0.935, -1.718, 2.467) ( 0.935, -1.718, 2.467) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 17.166, 11.473, -10.633) ( 17.167, 11.474, -10.632) ( 0.00, 0.00, 0.00) 177: electro ( -0.235, -0.076, 0.149) ( -0.235, -0.076, 0.149) ( 0.00, 0.00, 0.00) 177: 48 ( -8.697, 6.010, -3.440) ( -8.690, 6.018, -3.435) ( 0.08, 0.12, 0.15) 177: bond ( -5.745, 6.100, 4.627) ( -5.740, 6.106, 4.630) ( 0.09, 0.09, 0.07) 177: angle ( -1.120, 0.588, -2.166) ( -1.118, 0.590, -2.164) ( 0.15, 0.08, 0.07) 177: torsion ( -2.382, 2.622, -6.411) ( -2.382, 2.622, -6.411) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.557, -3.149, 0.414) ( 0.557, -3.149, 0.414) ( 0.01, 0.00, 0.00) 177: electro ( -0.007, -0.151, 0.096) ( -0.007, -0.151, 0.096) ( 0.00, 0.00, 0.00) 177: 49 ( 4.913, -4.170, -18.999) ( 4.916, -4.167, -18.986) ( 0.05, 0.08, 0.07) 177: bond ( -1.163, 3.976, -17.396) ( -1.163, 3.976, -17.383) ( 0.01, 0.02, 0.08) 177: angle ( -1.866, -8.632, -1.849) ( -1.864, -8.630, -1.849) ( 0.13, 0.03, 0.01) 177: torsion ( 4.281, -3.420, -1.069) ( 4.281, -3.420, -1.069) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.684, 4.030, 1.201) ( 3.684, 4.030, 1.201) ( 0.00, 0.01, 0.00) 177: electro ( -0.022, -0.124, 0.114) ( -0.022, -0.124, 0.114) ( 0.00, 0.00, 0.00) 177: 50 ( -2.928, -5.591, -15.480) ( -2.923, -5.584, -15.471) ( 0.15, 0.12, 0.05) 177: bond ( 5.810, -8.644, -10.914) ( 5.813, -8.639, -10.907) ( 0.04, 0.05, 0.07) 177: angle ( -1.237, 2.617, -2.734) ( -1.235, 2.619, -2.733) ( 0.17, 0.06, 0.04) 177: torsion ( -3.418, 2.575, -3.861) ( -3.418, 2.575, -3.861) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.067, -2.271, 2.010) ( -4.067, -2.271, 2.010) ( 0.00, 0.01, 0.00) 177: electro ( -0.016, 0.132, 0.019) ( -0.016, 0.132, 0.019) ( 0.00, 0.00, 0.00) 177: 51 ( 19.616, -0.297, 9.656) ( 19.620, -0.292, 9.667) ( 0.02, 0.13, 0.12) 177: bond ( -1.047, 1.371, -3.118) ( -1.046, 1.373, -3.107) ( 0.12, 0.15, 0.35) 177: angle (-19.284, -11.124, 1.573) (-19.282, -11.122, 1.574) ( 0.01, 0.02, 0.03) 177: torsion ( 4.242, -4.702, -3.506) ( 4.242, -4.702, -3.506) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 35.747, 14.123, 14.700) ( 35.748, 14.124, 14.700) ( 0.00, 0.00, 0.00) 177: electro ( -0.042, 0.035, 0.006) ( -0.042, 0.035, 0.006) ( 0.00, 0.00, 0.00) 177: 52 (-13.704, 6.920, -1.069) (-13.701, 6.923, -1.057) ( 0.03, 0.05, 1.14) 177: bond ( -3.332, 2.481, -9.253) ( -3.330, 2.482, -9.241) ( 0.05, 0.04, 0.13) 177: angle ( -2.775, 9.142, 3.455) ( -2.773, 9.144, 3.455) ( 0.08, 0.02, 0.01) 177: torsion ( -4.300, 1.076, 1.838) ( -4.300, 1.076, 1.838) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.362, -5.634, 2.789) ( -3.362, -5.634, 2.789) ( 0.00, 0.00, 0.00) 177: electro ( 0.065, -0.146, 0.101) ( 0.065, -0.146, 0.101) ( 0.00, 0.00, 0.00) 177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) 177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) 177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) 178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) 178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) 178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) 178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) 178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) 178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) 178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) 178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) 178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) 178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) 178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) 178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) 178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) 178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) 178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) 178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) 178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) 178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) 178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) 178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) 178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) 178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) 178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) 178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) 178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) 178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) 178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) 178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) 178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxz_frl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzd_yok.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzf_yol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzg_yom.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzy_f29.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1i_46m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1j_46d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x29_pmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2a_pdg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2b_stx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2e_atx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6n_ao3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6u_do8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x70_715.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x71_db1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x76_697.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x78_244.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7a_187.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7b_041.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x81_jan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x84_sbh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x88_nat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x89_cm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8i_bmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8r_sc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8t_rc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8u_cm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8v_esl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x97_fir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x9d_smd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xai_crb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xan_hxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbo_ix1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbx_hms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcw_3sa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcx_iab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd0_are.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd1_6sa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdd_aay.sdf 177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) 177: electro ( 0.077, -0.179, -0.041) ( 0.077, -0.179, -0.041) ( 0.00, 0.00, 0.00) 177: 54 ( -9.251, -2.073, 15.373) ( -9.249, -2.071, 15.387) ( 0.03, 0.14, 0.09) 177: bond ( -1.729, 0.440, 19.656) ( -1.729, 0.440, 19.670) ( 0.01, 0.00, 0.07) 177: angle ( -0.508, -2.205, 0.005) ( -0.506, -2.203, 0.005) ( 0.12, 0.12, 0.00) 177: torsion ( -7.215, -1.283, -0.605) ( -7.215, -1.283, -0.605) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.152, 0.997, -3.350) ( 0.152, 0.997, -3.350) ( 0.00, 0.01, 0.00) 177: electro ( 0.049, -0.022, -0.333) ( 0.049, -0.022, -0.333) ( 0.00, 0.00, 0.00) 177: 55 ( 2.696, -3.472, -0.969) ( 2.709, -3.469, -0.965) ( 0.49, 0.08, 0.30) 177: bond ( -0.003, 0.001, 0.002) ( 0.010, 0.001, 0.003) ( 0.00, 0.00, 0.00) 177: angle ( 0.968, -19.998, 2.649) ( 0.968, -19.996, 2.651) ( 0.02, 0.01, 0.07) 177: torsion ( 0.546, 0.938, -2.130) ( 0.546, 0.938, -2.130) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.265, 15.526, -1.506) ( 1.265, 15.526, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -0.079, 0.063, 0.017) ( -0.079, 0.063, 0.017) ( 0.00, 0.00, 0.00) 177: 56 ( -7.342, -13.590, -2.119) ( -7.340, -13.587, -2.105) ( 0.03, 0.02, 0.64) 177: bond ( -0.228, -1.518, -7.046) ( -0.228, -1.517, -7.032) ( 0.00, 0.04, 0.19) 177: angle ( 1.375, -14.093, 2.995) ( 1.377, -14.091, 2.995) ( 0.16, 0.01, 0.00) 177: torsion ( -2.507, -1.771, 0.463) ( -2.507, -1.771, 0.463) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.863, 3.701, 1.444) ( -5.863, 3.701, 1.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.091, 0.025) ( -0.119, 0.091, 0.025) ( 0.00, 0.00, 0.00) 177: 57 ( -3.437, -13.153, 10.542) ( -3.433, -13.143, 10.547) ( 0.12, 0.07, 0.05) 177: bond ( -7.015, -14.859, 9.112) ( -7.013, -14.850, 9.116) ( 0.03, 0.06, 0.04) 177: angle ( 5.572, -2.900, -0.436) ( 5.574, -2.899, -0.434) ( 0.03, 0.03, 0.07) 177: torsion ( 1.664, 0.516, 2.120) ( 1.664, 0.516, 2.120) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.550, 3.955, -0.253) ( -3.550, 3.955, -0.253) ( 0.00, 0.00, 0.00) 177: electro ( -0.108, 0.135, -0.002) ( -0.108, 0.135, -0.002) ( 0.00, 0.00, 0.00) 177: 58 ( -8.967, -0.985, -4.497) ( -8.961, -0.975, -4.494) ( 0.07, 0.96, 0.06) 177: bond ( -3.054, 4.137, 0.969) ( -3.049, 4.146, 0.970) ( 0.16, 0.21, 0.05) 177: angle (-10.621, -6.790, -4.360) (-10.619, -6.789, -4.358) ( 0.01, 0.01, 0.05) 177: torsion ( 0.462, 0.660, -1.369) ( 0.462, 0.660, -1.369) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.078, 1.000, 0.239) ( 4.078, 1.001, 0.239) ( 0.00, 0.00, 0.00) 177: electro ( 0.167, 0.007, 0.023) ( 0.167, 0.007, 0.023) ( 0.00, 0.00, 0.00) 177: 59 ( -9.358, -11.621, 0.696) ( -9.353, -11.611, 0.700) ( 0.05, 0.08, 0.29) 177: bond ( -6.959, -12.644, 6.347) ( -6.957, -12.635, 6.349) ( 0.04, 0.07, 0.04) 177: angle ( -7.398, 0.405, -7.299) ( -7.396, 0.405, -7.297) ( 0.02, 0.03, 0.02) 177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) 177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) 177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) 177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) 177: angle (-10.501, -5.287, 0.505) (-10.499, -5.285, 0.505) ( 0.02, 0.04, 0.00) 177: torsion ( 0.134, -1.812, 0.266) ( 0.134, -1.811, 0.266) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.306, -0.790, 2.628) ( 6.306, -0.790, 2.628) ( 0.00, 0.00, 0.00) 177: electro ( 0.147, 0.015, 0.063) ( 0.147, 0.015, 0.063) ( 0.00, 0.00, 0.00) 177: 61 ( 1.131, -1.661, 5.517) ( 1.143, -1.658, 5.521) ( 1.07, 0.18, 0.07) 177: bond ( 0.790, 0.192, 0.327) ( 0.801, 0.193, 0.329) ( 0.91, 0.01, 0.06) 177: angle ( -1.535, -14.190, 12.056) ( -1.535, -14.188, 12.058) ( 0.03, 0.01, 0.02) 177: torsion ( -1.058, 2.524, 1.095) ( -1.058, 2.524, 1.095) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.958, 9.790, -7.974) ( 2.958, 9.790, -7.974) ( 0.00, 0.00, 0.00) 177: electro ( -0.024, 0.022, 0.013) ( -0.024, 0.022, 0.013) ( 0.00, 0.00, 0.00) 177: 62 (-18.793, -8.916, -2.322) (-18.790, -8.902, -2.319) ( 0.02, 0.16, 0.11) 177: bond ( -0.155, -1.815, 0.061) ( -0.155, -1.801, 0.061) ( 0.00, 0.77, 0.00) 177: angle ( 11.176, -0.415, 16.278) ( 11.178, -0.415, 16.280) ( 0.02, 0.00, 0.01) 177: torsion ( 3.102, -0.284, -0.492) ( 3.102, -0.284, -0.492) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-32.887, -6.407, -18.129) (-32.886, -6.407, -18.129) ( 0.00, 0.00, 0.00) 177: electro ( -0.028, 0.005, -0.039) ( -0.028, 0.005, -0.039) ( 0.00, 0.00, 0.00) 177: 63 ( -9.679, 4.907, 3.945) ( -9.671, 4.911, 3.952) ( 0.08, 0.08, 0.18) 177: bond ( -9.380, 5.378, 8.317) ( -9.373, 5.380, 8.322) ( 0.07, 0.04, 0.06) 177: angle ( 2.019, -0.632, 2.681) ( 2.020, -0.630, 2.682) ( 0.05, 0.11, 0.06) 177: torsion ( -1.826, -2.219, -0.622) ( -1.826, -2.219, -0.622) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.491, 2.299, -6.394) ( -0.491, 2.299, -6.394) ( 0.00, 0.00, 0.00) 177: electro ( -0.001, 0.081, -0.036) ( -0.001, 0.081, -0.036) ( 0.00, 0.00, 0.00) 177: 64 ( 14.765, -3.549, 0.688) ( 14.779, -3.547, 0.692) ( 0.09, 0.07, 0.24) 177: bond ( 5.465, 0.880, -1.324) ( 5.478, 0.880, -1.323) ( 0.24, 0.03, 0.06) 177: angle ( -3.603, -13.053, -23.595) ( -3.602, -13.051, -23.593) ( 0.01, 0.02, 0.01) 177: torsion ( 0.640, -2.270, 1.141) ( 0.640, -2.270, 1.141) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.181, 10.982, 24.513) ( 12.181, 10.982, 24.513) ( 0.00, 0.00, 0.00) 177: electro ( 0.082, -0.088, -0.046) ( 0.082, -0.088, -0.046) ( 0.00, 0.00, 0.00) 177: 65 ( 3.892, 10.006, -9.110) ( 3.898, 10.011, -9.101) ( 0.15, 0.04, 0.10) 177: bond ( -2.770, 2.059, -3.865) ( -2.766, 2.061, -3.858) ( 0.15, 0.11, 0.20) 177: angle ( 15.805, -10.041, -16.698) ( 15.807, -10.039, -16.697) ( 0.01, 0.02, 0.01) 177: torsion ( 1.831, 1.886, -0.305) ( 1.831, 1.887, -0.305) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-10.990, 16.110, 11.893) (-10.990, 16.110, 11.894) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) 177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) 177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) 177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) 177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.663, -5.755, 14.342) (-17.663, -5.755, 14.342) ( 0.00, 0.00, 0.00) 177: electro ( 0.030, -0.120, 0.051) ( 0.030, -0.120, 0.051) ( 0.00, 0.00, 0.00) 177: 67 ( 5.918, -9.153, 3.030) ( 5.921, -9.139, 3.033) ( 0.05, 0.15, 0.08) 177: bond ( 1.178, -11.514, 0.493) ( 1.178, -11.500, 0.493) ( 0.02, 0.12, 0.00) 177: angle ( 6.250, 1.025, 8.968) ( 6.252, 1.025, 8.970) ( 0.04, 0.00, 0.02) 177: torsion ( 0.695, -0.077, -3.453) ( 0.695, -0.077, -3.453) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.325, 1.329, -2.927) ( -2.325, 1.329, -2.927) ( 0.01, 0.00, 0.00) 177: electro ( 0.121, 0.084, -0.051) ( 0.121, 0.084, -0.051) ( 0.00, 0.00, 0.00) 177: 68 ( 0.482, 2.947, 13.576) ( 0.486, 2.950, 13.588) ( 0.18, 0.12, 0.09) 177: bond ( -4.784, 4.778, 14.747) ( -4.782, 4.780, 14.759) ( 0.03, 0.03, 0.08) 177: angle ( 8.501, -1.938, 3.382) ( 8.503, -1.936, 3.382) ( 0.03, 0.10, 0.01) 177: torsion ( 0.482, -4.936, 1.755) ( 0.482, -4.936, 1.755) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.760, 4.943, -6.294) ( -3.759, 4.943, -6.294) ( 0.00, 0.00, 0.00) 177: electro ( 0.042, 0.099, -0.014) ( 0.042, 0.099, -0.014) ( 0.00, 0.00, 0.00) 177: 69 ( 9.153, -3.697, -10.224) ( 9.158, -3.692, -10.214) ( 0.05, 0.15, 0.09) 177: bond ( 0.831, -0.975, -1.503) ( 0.834, -0.971, -1.495) ( 0.21, 0.34, 0.54) 177: angle ( 2.396, -12.562, 9.494) ( 2.397, -12.560, 9.495) ( 0.08, 0.02, 0.01) 177: torsion ( 5.617, -2.100, 4.496) ( 5.617, -2.100, 4.496) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.258, 12.064, -22.714) ( 0.259, 12.064, -22.714) ( 0.02, 0.00, 0.00) 177: electro ( 0.051, -0.125, 0.004) ( 0.051, -0.125, 0.004) ( 0.00, 0.00, 0.00) 177: 70 ( 7.709, -1.420, 13.480) ( 7.716, -1.417, 13.489) ( 0.09, 0.22, 0.07) 177: bond ( 9.230, -2.843, 12.603) ( 9.235, -2.843, 12.611) ( 0.05, 0.02, 0.07) 177: angle ( -0.993, -6.827, -0.813) ( -0.992, -6.825, -0.812) ( 0.15, 0.03, 0.06) 177: torsion ( -3.437, 2.418, 3.061) ( -3.437, 2.418, 3.061) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.924, 5.851, -1.469) ( 2.924, 5.851, -1.469) ( 0.01, 0.00, 0.00) 177: electro ( -0.015, -0.018, 0.098) ( -0.015, -0.018, 0.098) ( 0.00, 0.00, 0.00) 177: 71 ( 15.337, 0.468, -6.953) ( 15.349, 0.472, -6.949) ( 0.08, 0.18, 0.06) 177: bond ( 10.156, 4.115, -3.749) ( 10.167, 4.117, -3.748) ( 0.11, 0.04, 0.04) 177: angle ( -2.895, -13.080, -22.219) ( -2.894, -13.078, -22.217) ( 0.02, 0.01, 0.01) 177: torsion ( 0.311, -0.472, 0.325) ( 0.311, -0.472, 0.325) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.727, 10.056, 18.626) ( 7.727, 10.056, 18.626) ( 0.00, 0.00, 0.00) 177: electro ( 0.039, -0.151, 0.065) ( 0.039, -0.151, 0.065) ( 0.00, 0.00, 0.00) 177: 72 ( -2.716, 3.451, -11.879) ( -2.708, 3.454, -11.870) ( 0.29, 0.08, 0.07) 177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) 177: angle ( 16.316, -1.564, -15.037) ( 16.317, -1.562, -15.036) ( 0.01, 0.13, 0.01) 177: torsion ( 0.522, 0.865, -0.245) ( 0.522, 0.865, -0.245) ( 0.00, 0.00, 0.00) 221: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpdbformat.py:1: SyntaxWarning: invalid escape sequence '\P' 221: """Test OpenBabel executables from Python 221: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stdin = io.open(p2cwrite, 'wb', bufsize) 221: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stdout = io.open(c2pread, 'rb', bufsize) 221: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stderr = io.open(errread, 'rb', bufsize) 221: . 221: ---------------------------------------------------------------------- 221: Ran 1 test in 0.574s 221: 221: OK 221: 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) 177: 73 ( -1.977, -8.183, -0.263) ( -1.974, -8.169, -0.260) ( 0.12, 0.17, 0.07) 177: bond ( 0.203, -1.906, 0.142) ( 0.203, -1.892, 0.142) ( 0.00, 0.73, 0.00) 177: angle ( 11.906, 0.081, -15.902) ( 11.908, 0.081, -15.899) ( 0.02, 0.00, 0.02) 177: torsion ( -0.518, -0.066, -0.135) ( -0.518, -0.066, -0.135) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.619, -6.139, 15.500) (-13.619, -6.139, 15.500) ( 0.00, 0.00, 0.00) 177: electro ( 0.052, -0.154, 0.131) ( 0.052, -0.154, 0.131) ( 0.00, 0.00, 0.00) 177: 74 ( -9.261, 1.471, -4.775) ( -9.256, 1.473, -4.764) ( 0.06, 0.14, 0.21) 177: bond ( -3.300, -2.275, -4.913) ( -3.296, -2.273, -4.904) ( 0.13, 0.09, 0.19) 177: angle ( -0.706, -0.289, 0.607) ( -0.705, -0.289, 0.608) ( 0.08, 0.01, 0.05) 177: torsion ( -2.796, 5.459, -0.652) ( -2.796, 5.459, -0.652) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -2.459, -1.424, 0.183) ( -2.459, -1.424, 0.183) ( 0.00, 0.00, 0.00) 177: ok 22 # gradients 177: ok 23 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (243.435, -129.883, 97.853) (243.468, -129.847, 97.862) ( 0.01, 0.03, 0.01) 177: bond ( 13.714, -161.918, 57.015) ( 13.737, -161.892, 57.019) ( 0.16, 0.02, 0.01) 177: angle (241.825, 42.374, 40.057) (241.835, 42.383, 40.058) ( 0.00, 0.02, 0.00) 177: torsion ( 1.708, -1.592, 0.535) ( 1.708, -1.591, 0.539) ( 0.03, 0.05, 0.24) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.823, -7.893, -0.106) (-14.823, -7.893, -0.106) ( 0.00, 0.00, 0.00) 177: electro ( 1.012, -0.854, 0.352) ( 1.012, -0.854, 0.352) ( 0.00, 0.00, 0.00) 177: 2 (-213.165, 239.894, -122.837) (-213.131, 239.930, -122.828) ( 0.02, 0.01, 0.01) 177: bond ( 41.916, 143.345, -37.441) ( 41.937, 143.373, -37.437) ( 0.05, 0.02, 0.01) 177: angle (-253.888, 71.912, -100.043) (-253.878, 71.918, -100.043) ( 0.00, 0.01, 0.00) 177: torsion ( -6.134, 7.270, 24.251) ( -6.134, 7.271, 24.255) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.565, 18.251, -9.760) ( 5.566, 18.252, -9.761) ( 0.02, 0.00, 0.00) 177: electro ( -0.624, -0.884, 0.157) ( -0.624, -0.884, 0.157) ( 0.00, 0.00, 0.00) 177: 3 (-150.025, 122.428, -24.536) (-149.990, 122.475, -24.531) ( 0.02, 0.04, 0.02) 177: bond (-100.738, 108.256, -17.186) (-100.713, 108.294, -17.185) ( 0.02, 0.04, 0.01) 177: angle (-47.166, 14.804, -4.640) (-47.156, 14.813, -4.640) ( 0.02, 0.06, 0.02) 177: torsion ( -1.343, 3.194, -3.831) ( -1.343, 3.194, -3.828) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.737, 0.521, -2.281) ( -6.737, 0.521, -2.281) ( 0.00, 0.01, 0.00) 177: electro ( 5.959, -4.347, 3.403) ( 5.959, -4.347, 3.403) ( 0.00, 0.00, 0.00) 177: 4 ( 9.643, -88.299, 28.696) ( 9.675, -88.259, 28.708) ( 0.33, 0.05, 0.04) 177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) 177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) 177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) 177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) 177: 5 (-20.852, 34.625, -37.259) (-20.847, 34.648, -37.253) ( 0.02, 0.07, 0.01) 177: bond ( 1.606, 57.568, -25.196) ( 1.606, 57.591, -25.191) ( 0.02, 0.04, 0.02) 177: angle (-24.563, -1.326, -4.597) (-24.559, -1.326, -4.597) ( 0.02, 0.00, 0.01) 177: torsion ( 3.709, -8.418, -19.008) ( 3.709, -8.418, -19.008) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.625, -10.274, 7.171) (-12.624, -10.274, 7.171) ( 0.01, 0.00, 0.00) 177: electro ( 11.021, -2.925, 4.371) ( 11.021, -2.925, 4.371) ( 0.00, 0.00, 0.00) 177: 6 (-387.995, 95.745, -78.809) (-387.959, 95.780, -78.800) ( 0.01, 0.04, 0.01) 177: bond (-170.923, 156.286, -74.681) (-170.899, 156.312, -74.678) ( 0.01, 0.02, 0.00) 177: angle (-219.890, -40.280, -20.904) (-219.880, -40.272, -20.903) ( 0.00, 0.02, 0.00) 177: torsion ( -1.343, 3.083, 6.957) ( -1.343, 3.084, 6.962) ( 0.00, 0.02, 0.06) 177: oop ( -0.005, 0.013, 0.040) ( -0.005, 0.013, 0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 3.646, -22.596, 9.528) ( 3.647, -22.596, 9.528) ( 0.03, 0.00, 0.00) 177: electro ( 0.521, -0.761, 0.251) ( 0.521, -0.761, 0.251) ( 0.00, 0.00, 0.00) 177: 7 (173.034, -205.670, 88.803) (173.075, -205.632, 88.813) ( 0.02, 0.02, 0.01) 177: bond (-30.994, 23.260, -12.018) (-30.963, 23.288, -12.014) ( 0.10, 0.12, 0.04) 177: angle (209.295, -246.958, 102.767) (209.304, -246.949, 102.766) ( 0.00, 0.00, 0.00) 177: torsion ( -0.848, 0.390, 3.384) ( -0.847, 0.391, 3.389) ( 0.01, 0.02, 0.16) 177: oop ( -0.064, 0.173, 0.491) ( -0.064, 0.173, 0.491) ( 0.00, 0.00, 0.00) 177: vdw ( -5.122, 18.379, -6.122) ( -5.121, 18.379, -6.122) ( 0.02, 0.00, 0.00) 177: electro ( 0.767, -0.914, 0.302) ( 0.767, -0.914, 0.302) ( 0.00, 0.00, 0.00) 177: 8 (176.395, 20.267, 22.152) (176.428, 20.297, 22.159) ( 0.02, 0.15, 0.03) 177: bond (126.293, -50.819, 33.089) (126.321, -50.798, 33.091) ( 0.02, 0.04, 0.01) 177: angle ( 34.480, 88.092, -24.751) ( 34.485, 88.100, -24.750) ( 0.01, 0.01, 0.00) 177: torsion ( -0.863, 2.056, 6.381) ( -0.863, 2.057, 6.384) ( 0.00, 0.02, 0.05) 177: oop ( 0.045, -0.120, -0.365) ( 0.045, -0.120, -0.364) ( 0.00, 0.00, 0.02) 177: vdw ( 16.167, -19.067, 7.814) ( 16.168, -19.066, 7.814) ( 0.00, 0.00, 0.00) 177: electro ( 0.272, 0.124, -0.016) ( 0.272, 0.124, -0.016) ( 0.00, 0.00, 0.00) 177: 9 (239.894, -72.401, -15.239) (239.924, -72.370, -15.231) ( 0.01, 0.04, 0.05) 177: bond (123.035, -74.312, 32.669) (123.062, -74.290, 32.673) ( 0.02, 0.03, 0.01) 177: angle (106.566, -15.151, -14.452) (106.568, -15.143, -14.450) ( 0.00, 0.05, 0.01) 177: torsion ( 4.251, -6.973, -25.732) ( 4.251, -6.973, -25.729) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.962, 16.449, -7.787) ( -0.962, 16.450, -7.787) ( 0.01, 0.00, 0.00) 177: electro ( 7.003, 7.586, 0.063) ( 7.003, 7.586, 0.063) ( 0.00, 0.00, 0.00) 177: 10 (-213.303, 251.697, -120.074) (-213.267, 251.729, -120.066) ( 0.02, 0.01, 0.01) 177: bond (-198.774, -33.489, -14.358) (-198.745, -33.469, -14.355) ( 0.01, 0.06, 0.02) 177: angle (-15.676, 272.089, -97.794) (-15.670, 272.098, -97.793) ( 0.04, 0.00, 0.00) 177: torsion ( -0.557, 1.730, 5.848) ( -0.557, 1.730, 5.851) ( 0.00, 0.03, 0.06) 177: oop ( 0.191, -0.578, -1.569) ( 0.191, -0.578, -1.569) ( 0.00, 0.00, 0.04) 177: vdw ( 1.608, 11.677, -12.164) ( 1.609, 11.678, -12.164) ( 0.03, 0.01, 0.00) 177: electro ( -0.095, 0.269, -0.036) ( -0.095, 0.269, -0.036) ( 0.00, 0.00, 0.00) 177: 11 ( 91.395, -97.429, 11.923) ( 91.433, -97.396, 11.930) ( 0.04, 0.03, 0.06) 177: bond (205.126, -17.769, 30.132) (205.153, -17.743, 30.136) ( 0.01, 0.15, 0.01) 177: angle (-127.916, -87.978, -9.803) (-127.906, -87.973, -9.802) ( 0.01, 0.01, 0.01) 177: torsion ( -0.628, 0.279, -5.824) ( -0.628, 0.280, -5.821) ( 0.01, 0.01, 0.05) 177: oop ( -0.028, 0.097, 0.238) ( -0.028, 0.097, 0.238) ( 0.00, 0.00, 0.00) 177: vdw ( 14.867, 8.063, -2.849) ( 14.868, 8.063, -2.849) ( 0.00, 0.00, 0.00) 177: electro ( -0.027, -0.120, 0.028) ( -0.027, -0.120, 0.028) ( 0.00, 0.00, 0.00) 177: 12 ( -9.502, -5.347, 2.856) ( -9.497, -5.334, 2.859) ( 0.04, 0.24, 0.10) 177: bond ( -0.172, -3.228, 1.215) ( -0.171, -3.216, 1.217) ( 0.00, 0.39, 0.15) 177: angle (-17.373, 0.415, -1.350) (-17.370, 0.415, -1.350) ( 0.02, 0.00, 0.01) 177: torsion ( -0.986, 2.554, 6.610) ( -0.986, 2.555, 6.611) ( 0.00, 0.00, 0.01) 177: oop ( -0.068, 0.230, 0.598) ( -0.068, 0.230, 0.598) ( 0.00, 0.00, 0.01) 177: vdw ( 8.319, -3.681, -4.283) ( 8.320, -3.681, -4.283) ( 0.01, 0.00, 0.00) 177: electro ( 0.778, -1.637, 0.066) ( 0.778, -1.637, 0.066) ( 0.00, 0.00, 0.00) 177: 13 ( 35.280, -2.720, 5.343) ( 35.316, -2.686, 5.352) ( 0.10, 1.28, 0.16) 177: bond (-17.572, 68.840, -24.748) (-17.546, 68.867, -24.745) ( 0.15, 0.04, 0.01) 177: angle ( 53.028, -48.241, 22.126) ( 53.038, -48.234, 22.127) ( 0.02, 0.02, 0.00) 177: torsion ( 0.215, -1.026, -3.228) ( 0.215, -1.025, -3.224) ( 0.00, 0.04, 0.12) 177: oop ( -0.098, 0.247, 0.753) ( -0.098, 0.247, 0.754) ( 0.00, 0.00, 0.05) 177: vdw ( 4.357, -19.538, 9.903) ( 4.358, -19.538, 9.903) ( 0.02, 0.00, 0.00) 177: electro ( -4.650, -3.002, 0.537) ( -4.650, -3.002, 0.537) ( 0.00, 0.00, 0.00) 177: 14 ( 4.875, -2.048, 1.248) ( 4.878, -2.035, 1.250) ( 0.05, 0.64, 0.17) 177: bond ( -0.012, -0.862, 0.280) ( -0.012, -0.849, 0.281) ( 0.00, 1.12, 0.04) 177: angle ( -5.352, -0.132, -0.628) ( -5.350, -0.132, -0.628) ( 0.03, 0.00, 0.00) 177: torsion ( -0.024, 0.064, 0.192) ( -0.024, 0.064, 0.193) ( 0.00, 0.00, 0.01) 177: oop ( -0.006, 0.017, 0.051) ( -0.006, 0.017, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 11.767, -1.427, 1.446) ( 11.768, -1.427, 1.446) ( 0.00, 0.00, 0.00) 177: electro ( -1.497, 0.293, -0.093) ( -1.497, 0.293, -0.093) ( 0.00, 0.00, 0.00) 177: 15 (-29.961, -53.287, 21.519) (-29.949, -53.279, 21.521) ( 0.04, 0.01, 0.01) 177: bond ( 5.687, -3.544, 1.953) ( 5.698, -3.540, 1.954) ( 0.18, 0.11, 0.06) 177: angle ( 17.524, 24.913, -5.968) ( 17.525, 24.915, -5.968) ( 0.01, 0.01, 0.00) 177: torsion ( 0.283, -0.691, -2.078) ( 0.283, -0.691, -2.077) ( 0.00, 0.01, 0.04) 177: oop ( 0.033, -0.079, -0.240) ( 0.033, -0.079, -0.240) ( 0.00, 0.00, 0.00) 177: vdw (-55.285, -74.520, 28.523) (-55.284, -74.518, 28.523) ( 0.00, 0.00, 0.00) 177: electro ( 1.796, 0.634, -0.671) ( 1.796, 0.634, -0.671) ( 0.00, 0.00, 0.00) 177: 16 (-93.458, -78.831, 108.133) (-93.427, -78.805, 108.145) ( 0.03, 0.03, 0.01) 177: bond (-86.251, -62.985, 59.792) (-86.227, -62.966, 59.798) ( 0.03, 0.03, 0.01) 177: angle ( -0.284, -9.354, 55.228) ( -0.278, -9.346, 55.233) ( 0.19, 0.08, 0.01) 177: torsion ( 4.732, -8.367, -0.701) ( 4.732, -8.367, -0.701) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.001, -3.425, -2.168) ( -9.000, -3.425, -2.168) ( 0.00, 0.01, 0.00) 177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00) 177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03) 177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06) 177: angle (-30.431, 50.753, 66.157) (-30.424, 50.763, 66.167) ( 0.02, 0.02, 0.01) 177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.500, 10.680, -5.146) (-14.499, 10.680, -5.146) ( 0.00, 0.00, 0.00) 177: electro ( -0.274, 0.538, -0.223) ( -0.274, 0.538, -0.223) ( 0.00, 0.00, 0.00) 177: 18 ( 18.743, 7.225, 1.367) ( 18.754, 7.232, 1.371) ( 0.06, 0.09, 0.24) 177: bond ( 9.683, -6.296, 4.710) ( 9.691, -6.292, 4.713) ( 0.09, 0.06, 0.05) 177: angle ( 5.877, 8.285, -1.025) ( 5.878, 8.287, -1.024) ( 0.02, 0.03, 0.02) 177: torsion ( -0.696, 0.896, 2.626) ( -0.696, 0.896, 2.627) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.432, 9.448, -6.296) ( 9.433, 9.448, -6.296) ( 0.00, 0.01, 0.00) 177: electro ( -5.553, -5.108, 1.352) ( -5.553, -5.108, 1.352) ( 0.00, 0.00, 0.00) 177: 19 ( 31.262, -3.433, -23.037) ( 31.290, -3.405, -23.010) ( 0.09, 0.81, 0.12) 177: bond ( 16.659, -41.413, -39.745) ( 16.677, -41.394, -39.726) ( 0.11, 0.05, 0.05) 177: angle ( 28.813, 16.760, 6.269) ( 28.822, 16.768, 6.277) ( 0.03, 0.05, 0.12) 177: torsion ( -4.337, 6.828, -5.077) ( -4.337, 6.828, -5.077) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.694, 14.431, 15.138) ( -9.693, 14.431, 15.138) ( 0.01, 0.00, 0.00) 177: electro ( -0.179, -0.038, 0.379) ( -0.179, -0.038, 0.379) ( 0.00, 0.00, 0.00) 177: 20 ( 34.360, 72.561, -31.770) ( 34.388, 72.590, -31.743) ( 0.08, 0.04, 0.08) 177: bond (-32.639, 38.555, -3.353) (-32.621, 38.574, -3.334) ( 0.06, 0.05, 0.56) 177: angle ( 15.456, 2.881, -6.003) ( 15.465, 2.891, -5.996) ( 0.06, 0.32, 0.13) 177: torsion ( 1.494, -0.570, 7.900) ( 1.494, -0.570, 7.900) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 50.194, 32.876, -30.506) ( 50.194, 32.877, -30.505) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, -1.181, 0.192) ( -0.145, -1.181, 0.192) ( 0.00, 0.00, 0.00) 177: 21 ( 1.450, -13.355, -5.871) ( 1.461, -13.349, -5.869) ( 0.73, 0.05, 0.04) 177: bond ( 6.671, -4.488, 0.587) ( 6.681, -4.484, 0.587) ( 0.14, 0.10, 0.01) 177: angle (-10.824, -17.938, -13.829) (-10.823, -17.936, -13.827) ( 0.01, 0.01, 0.02) 177: torsion ( 0.092, 0.258, 0.924) ( 0.092, 0.258, 0.924) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.370, 8.090, 5.502) ( 5.371, 8.090, 5.502) ( 0.00, 0.00, 0.00) 177: electro ( 0.140, 0.723, 0.945) ( 0.140, 0.723, 0.945) ( 0.00, 0.00, 0.00) 177: 22 ( 5.351, 0.480, -12.277) ( 5.353, 0.484, -12.264) ( 0.04, 0.18, 0.11) 177: bond ( -1.188, 4.315, -13.803) ( -1.188, 4.316, -13.790) ( 0.01, 0.03, 0.09) 177: angle ( 6.627, -4.394, -1.946) ( 6.629, -4.392, -1.946) ( 0.03, 0.05, 0.01) 177: torsion ( 0.961, -1.516, -0.557) ( 0.961, -1.516, -0.557) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.463, 1.716, 3.044) ( -1.463, 1.716, 3.044) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.359, 0.986) ( 0.414, 0.359, 0.986) ( 0.00, 0.00, 0.00) 177: 23 ( -9.348, 66.052, 6.198) ( -9.321, 66.080, 6.225) ( 0.29, 0.04, 0.42) 177: bond (-15.976, -14.308, 0.725) (-15.958, -14.290, 0.743) ( 0.12, 0.12, 1.33) 177: angle ( 7.263, 52.187, 0.459) ( 7.272, 52.196, 0.467) ( 0.12, 0.02, 0.34) 177: torsion ( 1.357, 4.220, -1.018) ( 1.357, 4.220, -1.017) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 204/229 Test #221: pytest_pdbformat ................. Passed 1.40 sec test 224 Start 224: pybindtest__pybel 224: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" 224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 224: Test timeout computed to be: 1500 177: vdw ( -2.052, 23.747, 5.943) ( -2.052, 23.748, 5.943) ( 0.00, 0.00, 0.00) 177: electro ( 0.060, 0.205, 0.089) ( 0.060, 0.205, 0.089) ( 0.00, 0.00, 0.00) 177: 24 ( -3.458, 6.379, 4.175) ( -3.455, 6.388, 4.182) ( 0.08, 0.14, 0.18) 177: bond ( 0.248, 7.426, 6.618) ( 0.248, 7.434, 6.624) ( 0.00, 0.11, 0.09) 177: angle (-12.472, -2.222, 2.957) (-12.469, -2.221, 2.959) ( 0.02, 0.04, 0.04) 177: torsion ( 0.579, -0.504, 0.544) ( 0.579, -0.504, 0.544) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.907, 3.337, -6.670) ( 7.908, 3.337, -6.670) ( 0.00, 0.00, 0.00) 177: electro ( 0.279, -1.658, 0.725) ( 0.279, -1.658, 0.725) ( 0.00, 0.00, 0.00) 177: 25 ( 47.600, -21.511, -33.250) ( 47.628, -21.483, -33.223) ( 0.06, 0.13, 0.08) 177: bond (-16.280, -4.390, 5.193) (-16.262, -4.372, 5.211) ( 0.11, 0.42, 0.35) 177: angle ( 40.624, -7.126, -26.096) ( 40.633, -7.117, -26.088) ( 0.02, 0.12, 0.03) 177: torsion ( 3.611, 0.746, -2.747) ( 3.611, 0.746, -2.747) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.431, -10.560, -9.544) ( 19.431, -10.560, -9.543) ( 0.00, 0.00, 0.00) 177: electro ( 0.215, -0.181, -0.055) ( 0.215, -0.181, -0.055) ( 0.00, 0.00, 0.00) 177: 26 ( 5.897, 17.008, -6.176) ( 5.900, 17.013, -6.164) ( 0.06, 0.03, 0.19) 177: bond ( -2.112, 4.629, -11.095) ( -2.112, 4.631, -11.083) ( 0.02, 0.04, 0.10) 177: angle (-11.054, -0.117, 2.057) (-11.051, -0.115, 2.058) ( 0.02, 0.02, 0.02) 177: torsion ( -0.718, 1.139, 0.613) ( -0.718, 1.140, 0.613) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.610, 13.361, 1.940) ( 19.610, 13.361, 1.940) ( 0.00, 0.00, 0.00) 177: electro ( 0.171, -2.004, 0.309) ( 0.171, -2.004, 0.309) ( 0.00, 0.00, 0.00) 177: 27 (-46.185, -30.348, -10.099) (-46.161, -30.324, -10.085) ( 0.05, 0.08, 0.13) 177: bond ( -9.157, -5.246, -10.804) ( -9.139, -5.228, -10.797) ( 0.20, 0.34, 0.06) 177: angle (-45.617, -31.019, -1.758) (-45.611, -31.014, -1.751) ( 0.01, 0.02, 0.35) 177: torsion ( -5.884, -3.666, -0.502) ( -5.884, -3.666, -0.501) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.543, 7.362, 1.613) ( 12.543, 7.362, 1.613) ( 0.00, 0.00, 0.00) 177: electro ( 1.930, 2.221, 1.352) ( 1.930, 2.221, 1.352) ( 0.00, 0.00, 0.00) 177: 28 ( -0.909, -12.252, 5.767) ( -0.906, -12.248, 5.779) ( 0.28, 0.03, 0.21) 177: bond ( 1.926, -4.995, 11.194) ( 1.926, -4.992, 11.206) ( 0.02, 0.05, 0.10) 177: angle ( -0.582, -7.258, -3.133) ( -0.579, -7.256, -3.133) ( 0.15, 0.02, 0.01) 177: torsion ( -0.574, -4.249, -1.795) ( -0.574, -4.249, -1.795) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.864, 3.876, -0.368) ( -0.864, 3.876, -0.368) ( 0.00, 0.00, 0.00) 177: electro ( -0.815, 0.373, -0.131) ( -0.815, 0.373, -0.131) ( 0.00, 0.00, 0.00) 177: 29 ( -1.215, -6.423, -1.688) ( -1.213, -6.414, -1.680) ( 0.23, 0.14, 0.43) 177: bond ( -0.358, -5.027, -4.340) ( -0.358, -5.019, -4.334) ( 0.00, 0.16, 0.14) 177: angle ( -0.867, -3.780, 4.445) ( -0.864, -3.779, 4.447) ( 0.23, 0.02, 0.03) 177: torsion ( 0.009, 1.724, -1.997) ( 0.009, 1.724, -1.997) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00) 177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdg_ab8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe5_5fe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe6_5fp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xfg_hga.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgi_nst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgj_htc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh0_aao.sdf 177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00) 177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05) 177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.142, 0.376, -0.048) ( 0.142, 0.376, -0.048) ( 0.00, 0.00, 0.00) 177: electro ( 0.286, -1.007, -0.241) ( 0.286, -1.007, -0.241) ( 0.00, 0.00, 0.00) 177: 31 ( -8.087, -2.126, 10.829) ( -8.084, -2.122, 10.842) ( 0.03, 0.18, 0.12) 177: bond ( 1.295, -3.749, 11.836) ( 1.296, -3.748, 11.849) ( 0.02, 0.04, 0.11) 177: angle ( -7.992, 2.748, 1.743) ( -7.990, 2.750, 1.744) ( 0.03, 0.08, 0.01) 177: torsion ( -3.829, 1.331, 0.840) ( -3.829, 1.331, 0.840) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.640, -1.381, -2.928) ( 2.640, -1.381, -2.928) ( 0.00, 0.00, 0.00) 177: electro ( -0.202, -1.073, -0.663) ( -0.202, -1.073, -0.663) ( 0.00, 0.00, 0.00) 177: 32 ( 3.782, -2.362, 12.697) ( 3.792, -2.354, 12.701) ( 0.25, 0.34, 0.03) 177: bond ( -2.410, -2.075, 1.208) ( -2.402, -2.069, 1.210) ( 0.34, 0.30, 0.17) 177: angle ( 2.377, 0.318, 5.268) ( 2.378, 0.320, 5.269) ( 0.04, 0.06, 0.02) 177: torsion ( 3.459, -0.401, 6.184) ( 3.460, -0.401, 6.184) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.196, -0.114, -0.019) ( -0.196, -0.114, -0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.552, -0.089, 0.057) ( 0.552, -0.089, 0.057) ( 0.00, 0.00, 0.00) 177: 33 ( 14.707, 15.392, 24.561) ( 14.712, 15.418, 24.561) ( 0.03, 0.17, 0.00) 177: bond ( 2.460, 14.832, -0.289) ( 2.461, 14.859, -0.288) ( 0.03, 0.18, 0.00) 177: angle ( 44.102, -7.196, 5.657) ( 44.106, -7.196, 5.657) ( 0.01, 0.00, 0.00) 177: torsion ( -3.348, 1.119, 29.067) ( -3.348, 1.119, 29.067) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.195, -1.613, -5.003) (-13.195, -1.613, -5.003) ( 0.00, 0.00, 0.00) 177: electro (-15.312, 8.249, -4.872) (-15.312, 8.249, -4.872) ( 0.00, 0.00, 0.00) 177: 34 ( 90.156, -169.662, 6.911) ( 90.180, -169.641, 6.913) ( 0.03, 0.01, 0.03) 177: bond (113.119, -119.745, 19.428) (113.140, -119.731, 19.429) ( 0.02, 0.01, 0.01) 177: angle ( 20.434, -27.807, 4.485) ( 20.435, -27.801, 4.485) ( 0.01, 0.02, 0.01) 177: torsion ( 2.332, -0.887, -19.412) ( 2.332, -0.887, -19.411) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-42.736, -28.761, 6.436) (-42.735, -28.761, 6.436) ( 0.00, 0.00, 0.00) 177: electro ( -2.992, 7.539, -4.026) ( -2.992, 7.539, -4.026) ( 0.00, 0.00, 0.00) 177: 35 ( 2.054, 31.026, -2.404) ( 2.065, 31.033, -2.403) ( 0.51, 0.02, 0.03) 177: bond ( 17.628, 13.996, 1.112) ( 17.637, 14.002, 1.112) ( 0.05, 0.04, 0.01) 177: angle (-21.183, 26.990, -3.906) (-21.182, 26.991, -3.906) ( 0.00, 0.00, 0.00) 177: torsion ( 0.171, -0.091, -1.558) ( 0.171, -0.091, -1.558) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( 5.438, -9.868, 1.948) ( 5.438, -9.868, 1.948) ( 0.00, 0.00, 0.00) 177: 36 ( 19.874, -0.962, -15.567) ( 19.910, -0.941, -15.541) ( 0.18, 2.01, 0.17) 177: bond ( 20.777, -25.063, -11.073) ( 20.805, -25.050, -11.056) ( 0.13, 0.05, 0.15) 177: angle ( 2.785, 15.055, -3.975) ( 2.794, 15.063, -3.965) ( 0.31, 0.06, 0.25) 177: torsion ( -5.968, 1.304, -1.007) ( -5.968, 1.303, -1.007) ( 0.00, 0.03, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh4_r69.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh5_r68.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh6_r94.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh7_r96.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh8_r55.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xi2_cb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xij_the.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xiv_rb2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xka_4pp.sdf 224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.063, 8.544, 0.466) ( 2.063, 8.544, 0.466) ( 0.00, 0.00, 0.00) 177: electro ( 0.216, -0.802, 0.022) ( 0.216, -0.802, 0.022) ( 0.00, 0.00, 0.00) 177: 37 ( -5.930, -4.258, -25.737) ( -5.904, -4.232, -25.705) ( 0.43, 0.61, 0.13) 177: bond ( -2.461, -26.438, -16.460) ( -2.444, -26.421, -16.438) ( 0.72, 0.07, 0.13) 177: angle ( -1.129, 12.699, -13.147) ( -1.122, 12.708, -13.137) ( 0.68, 0.07, 0.08) 177: torsion ( 4.307, 3.398, 2.906) ( 4.307, 3.398, 2.906) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.798, 6.828, 1.015) ( -6.798, 6.828, 1.015) ( 0.00, 0.00, 0.00) 177: electro ( 0.152, -0.745, -0.051) ( 0.152, -0.745, -0.051) ( 0.00, 0.00, 0.00) 177: 38 ( 1.190, 5.045, -6.234) ( 1.194, 5.051, -6.225) ( 0.39, 0.12, 0.13) 177: bond ( -2.309, 4.051, -4.780) ( -2.307, 4.057, -4.773) ( 0.07, 0.13, 0.15) 177: angle ( 1.551, 1.029, 0.123) ( 1.554, 1.029, 0.124) ( 0.19, 0.07, 0.01) 177: torsion ( 3.107, -0.067, -1.559) ( 3.106, -0.067, -1.559) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.931, -0.156, 0.009) ( -0.931, -0.156, 0.009) ( 0.00, 0.00, 0.00) 177: electro ( -0.227, 0.189, -0.027) ( -0.227, 0.189, -0.027) ( 0.00, 0.00, 0.00) 177: 39 ( -2.417, -7.673, 6.179) ( -2.408, -7.670, 6.186) ( 0.35, 0.04, 0.13) 177: bond ( -4.552, -1.713, 4.541) ( -4.546, -1.712, 4.548) ( 0.15, 0.05, 0.15) 177: angle ( 1.497, -7.841, -1.454) ( 1.498, -7.839, -1.453) ( 0.12, 0.02, 0.08) 177: torsion ( 2.759, -1.370, 2.242) ( 2.759, -1.370, 2.242) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.001, 3.070, 0.732) ( -2.001, 3.070, 0.732) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.181, 0.117) ( -0.119, 0.181, 0.117) ( 0.00, 0.00, 0.00) 177: 40 ( 2.495, 5.396, -5.771) ( 2.500, 5.404, -5.765) ( 0.21, 0.15, 0.09) 177: bond ( 3.908, 5.356, -3.020) ( 3.913, 5.364, -3.017) ( 0.11, 0.15, 0.08) 177: angle ( -1.013, 0.507, -0.412) ( -1.012, 0.508, -0.409) ( 0.12, 0.03, 0.12) 177: torsion ( -1.277, -0.746, -2.982) ( -1.277, -0.746, -2.982) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.905, 0.007, 0.589) ( 0.905, 0.007, 0.589) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, 0.272, 0.054) ( -0.029, 0.272, 0.054) ( 0.00, 0.00, 0.00) 177: 41 ( -0.002, -4.405, 6.787) ( 0.000, -4.402, 6.801) ( 0.00, 0.06, 0.20) 177: bond ( 1.119, -0.900, 5.841) ( 1.120, -0.900, 5.855) ( 0.04, 0.03, 0.23) 177: angle ( 0.861, -2.684, -0.577) ( 0.863, -2.682, -0.577) ( 0.19, 0.09, 0.00) 177: torsion ( -2.950, -2.613, 0.162) ( -2.950, -2.613, 0.162) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.125, 1.757, 1.262) ( 1.125, 1.757, 1.262) ( 0.00, 0.00, 0.00) 177: electro ( -0.157, 0.035, 0.098) ( -0.157, 0.035, 0.098) ( 0.00, 0.00, 0.00) 177: 42 ( 8.231, -46.377, 3.047) ( 8.233, -46.373, 3.061) ( 0.03, 0.01, 0.43) 177: bond ( -1.187, -0.100, 3.673) ( -1.186, -0.100, 3.686) ( 0.12, 0.00, 0.36) 177: angle ( 9.928, -50.673, 1.815) ( 9.929, -50.669, 1.815) ( 0.01, 0.01, 0.00) 177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xkx_imk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl2_189.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl5_190.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl8_ocb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xli_glt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlm_xyl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlr_vnl.sdf 177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00) 177: ok 24 # gradients 177: ok 25 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 15.644, 125.382, 8.490) ( 15.677, 125.410, 8.493) ( 0.22, 0.02, 0.04) 177: bond ( 17.373, 73.022, 6.267) ( 17.401, 73.042, 6.267) ( 0.16, 0.03, 0.01) 177: angle ( -2.709, 52.504, 2.697) ( -2.703, 52.513, 2.697) ( 0.24, 0.02, 0.00) 177: torsion ( 0.078, 0.026, -0.588) ( 0.078, 0.026, -0.585) ( 0.00, 0.00, 0.19) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.913, -0.143, 0.026) ( 0.913, -0.143, 0.026) ( 0.00, 0.00, 0.00) 177: electro ( -0.012, -0.028, 0.089) ( -0.012, -0.028, 0.089) ( 0.00, 0.00, 0.00) 177: 2 ( 3.413, 2.349, 0.643) ( 3.448, 2.385, 0.649) ( 1.02, 1.53, 0.40) 177: bond (-27.832, -25.792, -4.889) (-27.806, -25.765, -4.889) ( 0.09, 0.10, 0.01) 177: angle ( 31.946, 28.998, 6.175) ( 31.954, 29.007, 6.174) ( 0.03, 0.03, 0.00) 177: torsion ( 0.090, 0.043, -0.861) ( 0.090, 0.043, -0.855) ( 0.00, 0.00, 0.50) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.935, -0.767, -0.059) ( -0.935, -0.767, -0.059) ( 0.01, 0.00, 0.00) 177: electro ( 0.144, -0.132, 0.277) ( 0.144, -0.132, 0.277) ( 0.00, 0.00, 0.00) 177: 3 (-60.076, -124.122, -11.442) (-60.041, -124.085, -11.437) ( 0.06, 0.03, 0.05) 177: bond ( -2.236, -32.032, -2.221) ( -2.211, -32.005, -2.221) ( 1.13, 0.08, 0.03) 177: angle (-35.495, -109.358, -13.161) (-35.486, -109.349, -13.161) ( 0.03, 0.01, 0.00) 177: torsion ( -0.728, -0.150, 6.625) ( -0.728, -0.150, 6.629) ( 0.01, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.763, 17.707, -2.867) (-21.763, 17.708, -2.867) ( 0.00, 0.00, 0.00) 177: electro ( 0.146, -0.289, 0.182) ( 0.146, -0.289, 0.182) ( 0.00, 0.00, 0.00) 177: 4 ( 69.645, 38.599, 20.809) ( 69.675, 38.633, 20.812) ( 0.04, 0.09, 0.02) 177: bond ( 80.610, 67.321, 13.988) ( 80.629, 67.349, 13.988) ( 0.02, 0.04, 0.00) 177: angle ( 13.985, -19.121, 10.319) ( 13.995, -19.114, 10.320) ( 0.07, 0.04, 0.01) 177: torsion ( -0.030, -0.023, -5.570) ( -0.030, -0.023, -5.568) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-24.861, -9.584, 2.033) (-24.861, -9.584, 2.033) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, 0.005, 0.038) ( -0.058, 0.005, 0.038) ( 0.00, 0.00, 0.00) 177: 5 (-65.626, 46.637, -7.647) (-65.598, 46.667, -7.621) ( 0.04, 0.06, 0.35) 177: bond ( 38.092, -28.282, -8.383) ( 38.111, -28.263, -8.364) ( 0.05, 0.07, 0.22) 177: angle (-83.340, 67.151, -0.747) (-83.331, 67.161, -0.740) ( 0.01, 0.02, 0.49) 177: torsion ( -0.408, 0.323, -5.983) ( -0.408, 0.323, -5.982) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.691, 6.854, 8.178) (-20.690, 6.854, 8.178) ( 0.00, 0.01, 0.00) 177: electro ( 0.721, 0.593, -0.712) ( 0.721, 0.593, -0.712) ( 0.00, 0.00, 0.00) 177: 6 (-84.995, -79.051, -15.103) (-84.981, -79.036, -15.103) ( 0.02, 0.02, 0.00) 177: bond (-74.810, -76.213, -12.570) (-74.799, -76.202, -12.571) ( 0.02, 0.01, 0.00) 177: angle ( -9.506, -4.523, -1.871) ( -9.504, -4.519, -1.871) ( 0.02, 0.07, 0.00) 177: torsion ( 0.115, 0.059, -0.989) ( 0.115, 0.059, -0.989) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.736, 1.636, -0.101) ( -0.735, 1.636, -0.101) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.011, 0.428) ( -0.058, -0.011, 0.428) ( 0.00, 0.00, 0.00) 177: 7 ( 40.249, 17.933, 48.945) ( 40.274, 17.958, 48.958) ( 0.06, 0.14, 0.03) 177: bond ( 40.914, 20.980, 56.184) ( 40.932, 20.998, 56.189) ( 0.04, 0.09, 0.01) 177: angle (-15.006, 10.514, -13.322) (-14.999, 10.520, -13.316) ( 0.04, 0.06, 0.05) 177: torsion ( 2.866, -3.976, -5.494) ( 2.866, -3.976, -5.493) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 16.577, -2.819, 10.063) ( 16.578, -2.819, 10.063) ( 0.00, 0.01, 0.00) 177: electro ( -5.103, -6.765, 1.515) ( -5.103, -6.765, 1.515) ( 0.00, 0.00, 0.00) 177: 8 ( 12.564, -6.466, 0.379) ( 12.567, -6.454, 0.384) ( 0.02, 0.18, 0.18) 177: bond ( -0.079, -3.442, 1.689) ( -0.079, -3.431, 1.692) ( 0.00, 0.33, 0.16) 177: angle ( 28.794, -4.274, -7.318) ( 28.796, -4.274, -7.316) ( 0.01, 0.01, 0.03) 177: torsion ( 0.796, 0.380, 0.808) ( 0.796, 0.380, 0.808) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.254, 0.282, 7.059) (-17.253, 0.282, 7.059) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.588, -1.858) ( 0.307, 0.588, -1.858) ( 0.00, 0.00, 0.00) 177: 9 ( 11.619, -5.680, -13.501) ( 11.622, -5.677, -13.487) ( 0.03, 0.05, 0.10) 177: bond ( -2.283, -2.038, -14.456) ( -2.282, -2.038, -14.442) ( 0.02, 0.02, 0.09) 177: angle ( 19.832, -7.343, -2.099) ( 19.834, -7.341, -2.099) ( 0.01, 0.03, 0.00) 177: torsion ( -0.663, -0.886, 0.230) ( -0.663, -0.885, 0.230) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.080, 3.773, 2.609) ( -4.080, 3.773, 2.609) ( 0.00, 0.00, 0.00) 177: electro ( -1.186, 0.814, 0.214) ( -1.186, 0.814, 0.214) ( 0.00, 0.00, 0.00) 177: 10 ( 23.620, -63.059, 12.308) ( 23.648, -63.031, 12.335) ( 0.12, 0.04, 0.22) 177: bond (-19.896, 28.244, -15.298) (-19.878, 28.263, -15.280) ( 0.09, 0.07, 0.12) 177: angle ( 31.272, -66.499, 22.060) ( 31.282, -66.490, 22.068) ( 0.03, 0.01, 0.03) 177: torsion ( 1.847, -0.313, 1.869) ( 1.847, -0.313, 1.869) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 10.372, -24.536, 3.728) ( 10.372, -24.536, 3.728) ( 0.01, 0.00, 0.00) 177: electro ( 0.025, 0.045, -0.052) ( 0.025, 0.045, -0.052) ( 0.00, 0.00, 0.00) 177: 11 ( 41.115, 31.887, -3.911) ( 41.142, 31.915, -3.885) ( 0.07, 0.09, 0.66) 177: bond ( 43.968, -11.102, 3.079) ( 43.986, -11.083, 3.097) ( 0.04, 0.17, 0.60) 177: angle ( -1.014, 54.715, -13.618) ( -1.005, 54.724, -13.611) ( 0.92, 0.02, 0.05) 177: torsion ( -1.031, -0.193, 8.022) ( -1.031, -0.193, 8.023) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.822, -11.659, -1.434) ( -0.822, -11.658, -1.434) ( 0.00, 0.00, 0.00) 177: electro ( 0.014, 0.126, 0.040) ( 0.014, 0.126, 0.040) ( 0.00, 0.00, 0.00) 177: 12 ( 3.568, 15.659, -4.221) ( 3.576, 15.666, -4.218) ( 0.25, 0.05, 0.08) 177: bond ( -4.418, 3.835, 1.873) ( -4.410, 3.841, 1.875) ( 0.16, 0.14, 0.07) 177: angle ( 15.924, 23.570, -10.828) ( 15.925, 23.571, -10.826) ( 0.01, 0.01, 0.02) 177: torsion ( -1.226, -2.564, 2.369) ( -1.226, -2.564, 2.369) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.828, -8.424, 2.591) ( -6.828, -8.423, 2.591) ( 0.00, 0.00, 0.00) 177: electro ( 0.116, -0.758, -0.227) ( 0.116, -0.758, -0.227) ( 0.00, 0.00, 0.00) 177: 13 ( -7.792, 7.327, -12.878) ( -7.790, 7.330, -12.864) ( 0.03, 0.04, 0.11) 177: bond ( -1.370, -1.218, -16.275) ( -1.370, -1.218, -16.261) ( 0.01, 0.01, 0.09) 177: angle ( -7.318, 10.209, -0.149) ( -7.316, 10.212, -0.149) ( 0.03, 0.02, 0.00) 177: torsion ( -1.000, 4.473, -0.251) ( -1.000, 4.473, -0.251) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.157, -5.003, 3.406) ( 2.157, -5.003, 3.406) ( 0.00, 0.00, 0.00) 177: electro ( -0.261, -1.134, 0.390) ( -0.261, -1.134, 0.390) ( 0.00, 0.00, 0.00) 177: 14 ( 1.114, 2.225, 12.550) ( 1.117, 2.229, 12.563) ( 0.24, 0.19, 0.10) 177: bond ( -0.918, 5.582, 12.387) ( -0.918, 5.584, 12.399) ( 0.01, 0.04, 0.09) 177: angle ( 4.322, -6.752, 3.360) ( 4.325, -6.750, 3.361) ( 0.06, 0.03, 0.01) 177: torsion ( -1.605, 4.216, -2.018) ( -1.605, 4.216, -2.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.450, -1.094, -1.045) ( -0.449, -1.094, -1.045) ( 0.00, 0.00, 0.00) 177: electro ( -0.235, 0.273, -0.135) ( -0.235, 0.273, -0.135) ( 0.00, 0.00, 0.00) 177: 15 ( 0.602, 4.550, -10.731) ( 0.605, 4.559, -10.723) ( 0.18, 0.19, 0.07) 177: bond ( 2.067, 8.217, -7.378) ( 2.068, 8.225, -7.372) ( 0.03, 0.09, 0.08) 177: angle ( -3.740, 0.483, -0.510) ( -3.737, 0.484, -0.509) ( 0.06, 0.05, 0.06) 177: torsion ( 2.245, -3.016, -2.735) ( 2.245, -3.016, -2.735) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.402, -1.119, 0.139) ( 0.402, -1.119, 0.139) ( 0.00, 0.00, 0.00) 177: electro ( -0.373, -0.015, -0.247) ( -0.373, -0.015, -0.247) ( 0.00, 0.00, 0.00) 177: 16 (-12.334, -24.086, -1.982) (-12.320, -24.082, -1.981) ( 0.11, 0.02, 0.05) 177: bond ( -5.657, 1.477, -0.634) ( -5.643, 1.478, -0.634) ( 0.24, 0.06, 0.01) 177: angle ( -6.330, -25.114, -2.201) ( -6.330, -25.111, -2.201) ( 0.00, 0.01, 0.00) 177: torsion ( -0.132, -0.056, 1.045) ( -0.132, -0.056, 1.045) ( 0.00, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.071, -0.141, -0.005) ( 0.072, -0.141, -0.005) ( 0.00, 0.00, 0.00) 177: electro ( -0.286, -0.251, -0.186) ( -0.286, -0.251, -0.186) ( 0.00, 0.00, 0.00) 177: 17 ( 17.663, 7.046, 3.608) ( 17.667, 7.061, 3.610) ( 0.02, 0.21, 0.04) 177: bond ( -0.471, 5.579, 0.247) ( -0.471, 5.593, 0.247) ( 0.00, 0.26, 0.00) 177: angle ( 18.656, 1.475, 2.171) ( 18.659, 1.475, 2.171) ( 0.02, 0.00, 0.00) 177: torsion ( -0.179, -0.085, 1.574) ( -0.178, -0.085, 1.575) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.455, 0.245, -0.061) ( -0.455, 0.245, -0.061) ( 0.00, 0.00, 0.00) 177: electro ( 0.112, -0.167, -0.323) ( 0.112, -0.167, -0.323) ( 0.00, 0.00, 0.00) 177: 18 (-13.242, 87.357, -29.874) (-13.213, 87.386, -29.846) ( 0.22, 0.03, 0.09) 177: bond (-34.100, 60.048, -72.323) (-34.081, 60.067, -72.305) ( 0.06, 0.03, 0.03) 177: angle ( 20.407, 22.661, 45.180) ( 20.415, 22.670, 45.189) ( 0.04, 0.04, 0.02) 177: torsion ( -1.100, -1.323, 1.620) ( -1.100, -1.322, 1.620) ( 0.03, 0.05, 0.02) 177: oop ( 0.091, 0.116, 0.000) ( 0.091, 0.116, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.333, 7.454, -6.595) ( -0.332, 7.454, -6.594) ( 0.01, 0.00, 0.00) 177: electro ( 1.794, -1.599, 2.243) ( 1.794, -1.599, 2.243) ( 0.00, 0.00, 0.00) 177: 19 ( 29.669, -31.984, -46.828) ( 29.694, -31.966, -46.791) ( 0.09, 0.06, 0.08) 177: bond ( 26.636, -22.059, -27.238) ( 26.652, -22.049, -27.209) ( 0.06, 0.05, 0.11) 177: angle ( 5.202, -28.237, -23.056) ( 5.209, -28.232, -23.047) ( 0.13, 0.02, 0.04) 177: torsion ( -1.939, -2.164, -0.218) ( -1.937, -2.161, -0.218) ( 0.09, 0.13, 0.00) 177: oop ( -0.059, -0.068, 0.005) ( -0.058, -0.068, 0.005) ( 0.00, 0.00, 0.00) 177: vdw ( -0.171, 20.586, 3.668) ( -0.170, 20.586, 3.668) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, -0.042, 0.010) ( -0.001, -0.042, 0.010) ( 0.00, 0.00, 0.00) 177: 20 ( -0.167, -60.187, 5.067) ( -0.150, -60.151, 5.095) ( 0.28, 0.06, 0.56) 177: bond (-13.335, -59.208, 11.009) (-13.323, -59.181, 11.030) ( 0.09, 0.05, 0.19) 177: angle (-17.127, -8.764, -10.876) (-17.123, -8.755, -10.870) ( 0.02, 0.10, 0.06) 177: torsion ( 0.375, -0.371, -0.858) ( 0.375, -0.371, -0.858) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.586, 9.292, 2.173) ( 22.587, 9.293, 2.173) ( 0.00, 0.00, 0.01) 177: electro ( 7.334, -1.138, 3.619) ( 7.334, -1.138, 3.619) ( 0.00, 0.00, 0.00) 177: 21 ( 4.402, -4.198, -11.567) ( 4.405, -4.195, -11.553) ( 0.07, 0.07, 0.12) 177: bond ( -0.975, -1.277, -9.190) ( -0.975, -1.276, -9.176) ( 0.02, 0.02, 0.15) 177: angle ( 11.082, -14.956, 0.902) ( 11.085, -14.954, 0.903) ( 0.02, 0.02, 0.01) 177: torsion ( -0.864, -1.105, 0.245) ( -0.864, -1.104, 0.245) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.242, 11.589, -2.591) ( -7.242, 11.589, -2.591) ( 0.01, 0.00, 0.00) 177: electro ( 2.400, 1.551, -0.934) ( 2.400, 1.551, -0.934) ( 0.00, 0.00, 0.00) 177: 22 ( -5.881, 3.913, 18.792) ( -5.855, 3.931, 18.829) ( 0.44, 0.45, 0.20) 177: bond ( 14.134, -9.305, 74.126) ( 14.151, -9.296, 74.154) ( 0.12, 0.11, 0.04) 177: angle (-12.973, 9.627, -31.669) (-12.967, 9.631, -31.661) ( 0.05, 0.04, 0.03) 177: torsion ( 1.582, 1.882, 0.008) ( 1.584, 1.886, 0.008) ( 0.12, 0.20, 0.00) 177: oop ( 0.113, 0.142, 0.000) ( 0.113, 0.142, 0.000) ( 0.00, 0.01, 0.00) 177: vdw (-10.457, 3.861, -23.405) (-10.457, 3.861, -23.404) ( 0.00, 0.01, 0.00) 177: electro ( 1.720, -2.294, -0.268) ( 1.720, -2.294, -0.268) ( 0.00, 0.00, 0.00) 177: 23 (-13.869, 8.487, 10.338) (-13.842, 8.506, 10.373) ( 0.19, 0.21, 0.34) 177: bond (-21.743, 16.102, 21.542) (-21.724, 16.113, 21.567) ( 0.09, 0.07, 0.11) 177: angle ( 6.141, -4.220, 14.969) ( 6.146, -4.217, 14.978) ( 0.08, 0.07, 0.06) 177: torsion ( -0.978, -1.333, 0.050) ( -0.976, -1.329, 0.050) ( 0.20, 0.28, 0.00) 177: oop ( -0.037, -0.048, -0.000) ( -0.037, -0.048, -0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.075, -1.504, -26.495) ( 2.075, -1.504, -26.494) ( 0.00, 0.00, 0.00) 177: electro ( 0.673, -0.510, 0.273) ( 0.673, -0.510, 0.273) ( 0.00, 0.00, 0.00) 177: 24 ( -2.882, 2.485, 6.856) ( -2.857, 2.502, 6.893) ( 0.86, 0.69, 0.55) 177: bond ( -9.995, 7.266, 14.600) ( -9.979, 7.275, 14.630) ( 0.16, 0.13, 0.20) 177: angle ( -9.417, 7.281, 0.557) ( -9.411, 7.285, 0.565) ( 0.06, 0.05, 0.46) 177: torsion ( 0.613, 0.764, 0.016) ( 0.615, 0.768, 0.016) ( 0.13, 0.28, 0.00) 177: oop ( -0.209, -0.275, -0.005) ( -0.208, -0.274, -0.005) ( 0.01, 0.01, 0.00) 177: vdw ( 16.237, -12.583, -8.371) ( 16.237, -12.583, -8.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.111, 0.031, 0.058) ( -0.111, 0.031, 0.058) ( 0.00, 0.00, 0.00) 177: 25 (-13.655, 11.112, -5.298) (-13.630, 11.129, -5.261) ( 0.18, 0.16, 0.70) 177: bond (-36.528, 28.512, 0.130) (-36.511, 28.523, 0.158) ( 0.05, 0.04, 0.36) 177: angle ( 5.526, -3.478, -23.723) ( 5.531, -3.475, -23.714) ( 0.10, 0.10, 0.04) 177: torsion ( -0.331, -0.396, 0.008) ( -0.329, -0.392, 0.008) ( 0.07, 0.14, 0.00) 177: oop ( 0.226, 0.291, 0.007) ( 0.227, 0.292, 0.007) ( 0.01, 0.01, 0.00) 177: vdw ( 17.509, -13.776, 18.233) ( 17.510, -13.776, 18.233) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.042, 0.047) ( -0.058, -0.042, 0.047) ( 0.00, 0.00, 0.00) 177: 26 ( 11.326, -10.841, -10.424) ( 11.351, -10.824, -10.389) ( 0.22, 0.16, 0.33) 177: bond (-10.517, 8.981, -69.682) (-10.498, 8.993, -69.658) ( 0.18, 0.13, 0.03) 177: angle ( 24.194, -18.411, 33.216) ( 24.197, -18.409, 33.227) ( 0.01, 0.01, 0.03) 177: torsion ( -2.207, -3.030, -0.271) ( -2.206, -3.027, -0.271) ( 0.08, 0.09, 0.00) 177: oop ( -0.486, -0.621, -0.019) ( -0.485, -0.620, -0.019) ( 0.01, 0.02, 0.00) 177: vdw ( 0.550, 1.323, 26.631) ( 0.550, 1.323, 26.631) ( 0.00, 0.00, 0.00) 177: electro ( -0.207, 0.917, -0.300) ( -0.207, 0.917, -0.300) ( 0.00, 0.00, 0.00) 177: 27 ( 2.749, 1.070, 9.025) ( 2.757, 1.075, 9.033) ( 0.26, 0.44, 0.09) 177: bond ( 3.982, -2.885, 4.072) ( 3.988, -2.882, 4.078) ( 0.14, 0.10, 0.14) 177: angle ( -7.527, 5.758, 11.429) ( -7.527, 5.758, 11.431) ( 0.01, 0.01, 0.02) 177: torsion ( 4.283, 5.791, -0.095) ( 4.284, 5.792, -0.095) ( 0.01, 0.02, 0.00) 177: oop ( 0.007, 0.010, -0.000) ( 0.007, 0.010, -0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.020, -10.163, -7.420) ( 5.020, -10.163, -7.420) ( 0.00, 0.00, 0.00) 177: electro ( -3.016, 2.559, 1.039) ( -3.016, 2.559, 1.039) ( 0.00, 0.00, 0.00) 177: 28 ( -1.597, 3.334, 2.891) ( -1.590, 3.339, 2.898) ( 0.44, 0.15, 0.26) 177: bond ( -1.478, 1.180, -1.445) ( -1.473, 1.184, -1.440) ( 0.38, 0.30, 0.37) 177: angle ( -3.422, 2.568, 5.608) ( -3.421, 2.569, 5.610) ( 0.02, 0.02, 0.04) 177: torsion ( 0.962, 1.225, 0.023) ( 0.962, 1.226, 0.023) ( 0.05, 0.07, 0.00) 177: oop ( 0.025, 0.031, 0.001) ( 0.025, 0.031, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( 2.500, -1.901, -1.857) ( 2.500, -1.901, -1.857) ( 0.00, 0.00, 0.00) 177: electro ( -0.183, 0.230, 0.561) ( -0.183, 0.230, 0.561) ( 0.00, 0.00, 0.00) 177: 29 ( -8.733, 10.082, 10.040) ( -8.731, 10.083, 10.053) ( 0.02, 0.01, 0.14) 177: bond ( 0.030, -0.009, -0.395) ( 0.030, -0.009, -0.381) ( 0.00, 0.00, 0.53) 177: angle (-24.364, 18.884, -2.337) (-24.363, 18.885, -2.337) ( 0.00, 0.00, 0.00) 177: torsion ( 2.811, 3.678, 0.138) ( 2.811, 3.678, 0.138) ( 0.01, 0.01, 0.00) 177: oop ( 0.174, 0.219, 0.009) ( 0.174, 0.219, 0.009) ( 0.00, 0.00, 0.00) 177: vdw ( 13.058, -12.723, 12.965) ( 13.058, -12.723, 12.965) ( 0.00, 0.00, 0.00) 177: electro ( -0.441, 0.033, -0.340) ( -0.441, 0.033, -0.340) ( 0.00, 0.00, 0.00) 177: 30 ( -0.964, -2.347, 0.145) ( -0.961, -2.344, 0.159) ( 0.28, 0.10, 0.21) 177: bond ( -0.121, 0.081, 1.060) ( -0.121, 0.082, 1.075) ( 0.00, 0.00, 1.33) 177: angle ( 0.934, -0.710, 0.159) ( 0.936, -0.709, 0.159) ( 0.20, 0.09, 0.00) 177: torsion ( -1.521, -2.022, -0.018) ( -1.520, -2.021, -0.018) ( 0.03, 0.04, 0.00) 177: oop ( 0.048, 0.063, 0.001) ( 0.048, 0.063, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( 0.034, -0.007, -0.386) ( 0.034, -0.007, -0.386) ( 0.00, 0.00, 0.00) 177: electro ( -0.338, 0.248, -0.671) ( -0.338, 0.248, -0.671) ( 0.00, 0.00, 0.00) 177: 31 ( -0.226, -0.578, -0.060) ( -0.218, -0.573, -0.055) ( 0.20, 0.33, 0.03) 177: bond ( -0.498, 0.367, 0.247) ( -0.491, 0.372, 0.249) ( 0.39, 0.17, 0.05) 177: angle ( 0.007, -0.017, 0.037) ( 0.008, -0.017, 0.040) ( 0.00, 0.00, 0.01) 177: torsion ( -0.479, -0.623, -0.015) ( -0.479, -0.622, -0.015) ( 0.02, 0.05, 0.00) 177: oop ( 0.104, 0.136, 0.002) ( 0.104, 0.136, 0.002) ( 0.00, 0.00, 0.00) 177: vdw ( 0.295, -0.221, -0.167) ( 0.295, -0.221, -0.167) ( 0.00, 0.00, 0.00) 177: electro ( 0.345, -0.221, -0.163) ( 0.345, -0.221, -0.163) ( 0.00, 0.00, 0.00) 177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21) 177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02) 177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xls_tcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlu_isp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlz_fil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm1_gah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm4_pil.sdf 178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) 178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) 178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) 178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) 178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) 178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) 178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) 178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) 178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) 178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) 178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) 178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) 178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) 178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) 178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) 178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) 178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) 178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) 178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) 178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) 178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) 178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) 178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) 178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) 178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) 178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) 178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) 178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) 178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) 178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm6_5rm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmu_rof.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmy_rol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnn_hyq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnx_ate.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xoe_abx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xog_abw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xom_cio.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xor_zar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xot_vdn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xow_r18.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp1_aih.sdf 177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00) 177: electro ( -5.665, 3.083, -7.343) ( -5.665, 3.083, -7.343) ( 0.00, 0.00, 0.00) 177: 33 ( 51.394, 5.706, 80.344) ( 51.402, 5.723, 80.362) ( 0.02, 0.30, 0.02) 177: bond ( 38.088, -37.097, 84.704) ( 38.092, -37.086, 84.720) ( 0.01, 0.03, 0.02) 177: angle ( 10.741, 8.517, 10.383) ( 10.744, 8.522, 10.385) ( 0.03, 0.06, 0.02) 177: torsion ( -4.202, 1.286, 2.601) ( -4.201, 1.286, 2.601) ( 0.02, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.730, 29.919, -16.938) ( 7.730, 29.920, -16.938) ( 0.00, 0.00, 0.00) 177: electro ( -0.963, 3.081, -0.405) ( -0.963, 3.081, -0.405) ( 0.00, 0.00, 0.00) 177: 34 (-37.323, 42.276, -81.401) (-37.296, 42.302, -81.374) ( 0.07, 0.06, 0.03) 177: bond ( 0.211, 32.125, -12.515) ( 0.230, 32.142, -12.497) ( 0.40, 0.06, 0.14) 177: angle (-22.919, 5.660, -35.599) (-22.912, 5.669, -35.591) ( 0.03, 0.15, 0.02) 177: torsion ( 2.511, -1.101, -2.384) ( 2.511, -1.101, -2.384) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.970, 6.141, -32.380) (-17.970, 6.141, -32.379) ( 0.00, 0.00, 0.00) 177: electro ( 0.844, -0.549, 1.478) ( 0.844, -0.549, 1.478) ( 0.00, 0.00, 0.00) 177: 35 ( 1.767, 0.470, 1.804) ( 1.772, 0.473, 1.816) ( 0.28, 0.12, 0.62) 177: bond ( 1.023, 0.055, 1.841) ( 1.026, 0.055, 1.852) ( 0.32, 0.00, 0.58) 177: angle ( 0.771, 0.161, -0.434) ( 0.773, 0.164, -0.433) ( 0.12, 0.04, 0.02) 177: torsion ( -0.225, 0.060, 0.123) ( -0.225, 0.060, 0.123) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.081, -0.268, 0.349) ( 0.081, -0.268, 0.349) ( 0.00, 0.00, 0.00) 177: electro ( 0.117, 0.463, -0.075) ( 0.117, 0.463, -0.075) ( 0.00, 0.00, 0.00) 177: 36 ( 8.993, -2.785, 7.348) ( 8.998, -2.777, 7.354) ( 0.05, 0.27, 0.09) 177: bond ( 1.748, -2.436, -2.251) ( 1.751, -2.430, -2.246) ( 0.18, 0.24, 0.23) 177: angle ( 8.379, -4.308, 11.192) ( 8.381, -4.306, 11.194) ( 0.02, 0.03, 0.01) 177: torsion ( 0.616, 0.128, 0.342) ( 0.616, 0.128, 0.342) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.850, 3.192, -2.499) ( -2.850, 3.192, -2.499) ( 0.00, 0.00, 0.00) 177: electro ( 1.100, 0.638, 0.563) ( 1.100, 0.638, 0.563) ( 0.00, 0.00, 0.00) 177: 37 ( 3.026, -2.642, 10.074) ( 3.039, -2.638, 10.077) ( 0.42, 0.13, 0.03) 177: bond ( -2.126, -0.638, 0.376) ( -2.114, -0.637, 0.376) ( 0.59, 0.07, 0.02) 177: angle ( 4.279, -5.791, 14.230) ( 4.279, -5.789, 14.232) ( 0.01, 0.04, 0.01) 177: torsion ( 0.003, 0.027, 0.062) ( 0.003, 0.027, 0.062) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.227, 3.093, -5.770) ( 0.227, 3.093, -5.770) ( 0.00, 0.00, 0.00) 177: electro ( 0.644, 0.667, 1.176) ( 0.644, 0.667, 1.176) ( 0.00, 0.00, 0.00) 177: ok 26 # gradients 177: ok 27 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) 177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) 177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) 177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) 177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) 177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) 177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) 177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) 177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) 177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) 177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) 177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) 177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) 177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) 177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) 177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) 177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) 177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) 177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) 177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) 177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) 177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) 177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) 177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) 177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) 177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) 177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) 177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) 177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) 177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) 177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) 177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) 177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) 177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) 177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) 177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) 177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) 177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) 177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) 177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) 177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp9_aij.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpo_bcm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpr_fb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpu_fpd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpz_4tz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xq0_4tr.sdf 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) 177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) 177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) 177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) 177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) 177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) 177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) 177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) 177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) 177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) 177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) 177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) 177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) 177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) 177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) 177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) 177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) 177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) 177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) 177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) 177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) 177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) 177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) 177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) 177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) 177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) 177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) 177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) 177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) 177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) 177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) 177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) 177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) 177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) 177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) 177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) 177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqc_aej.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqk_pmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqx_pcs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xr3_isz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuc_pb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xud_pb4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuh_bao.sdf 177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) 177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) 177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) 177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) 177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) 177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) 177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) 177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) 177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) 177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) 177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) 177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) 177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) 177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) 177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) 177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) 177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) 177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) 177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) 177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) 177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) 177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) 177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) 177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) 177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) 177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) 177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) 177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) 177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) 177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) 177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) 177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) 177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) 177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) 177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) 177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuo_la1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xur_pb5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_cid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_f15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xws_bi1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxp_ptr.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) 177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) 177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) 177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) 177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) 177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) 177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) 177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) 177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) 177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) 177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) 177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) 177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) 177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) 177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) 177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) 177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) 177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) 177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) 177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) 177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) 177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) 177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) 177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) 177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) 177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) 177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxs_ste.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xyc_3mf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xym_glo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xz0_jh0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xzq_fon.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0s_331.sdf 177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) 177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) 177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) 177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) 177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) 177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) 177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) 177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) 177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) 177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) 177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) 177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) 177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) 177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) 177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) 177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) 177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) 177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) 177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) 177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) 177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) 177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) 177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) 177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) 177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0x_t44.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y1d_fhi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2b_dee.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2c_3de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2d_4de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2e_5de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2f_wai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2g_cl3.sdf 177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) 177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) 177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) 177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) 177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) 177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) 177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) 177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) 177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) 177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) 177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) 177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) 177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) 177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) 177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) 177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) 177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) 177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) 177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) 177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) 177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) 177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) 177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) 177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) 177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) 177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) 177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) 177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) 177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) 177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) 177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) 177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2h_6de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2k_7de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3u_uiq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3v_uir.sdf 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 28 # gradients 177: ok 29 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-266.482, -479.694, -43.813) (-266.456, -479.664, -43.790) ( 0.01, 0.01, 0.05) 177: bond (-76.378, -83.328, 5.828) (-76.359, -83.306, 5.843) ( 0.03, 0.03, 0.27) 177: angle (-184.516, -391.126, -46.098) (-184.508, -391.119, -46.091) ( 0.00, 0.00, 0.02) 177: torsion ( 1.060, -0.726, 1.536) ( 1.060, -0.726, 1.536) ( 0.02, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.793, -4.720, -5.317) ( -6.793, -4.720, -5.317) ( 0.00, 0.00, 0.00) 177: electro ( 0.145, 0.206, 0.239) ( 0.145, 0.206, 0.239) ( 0.00, 0.00, 0.00) 177: 2 (-132.059, 49.062, 150.864) (-132.031, 49.085, 150.890) ( 0.02, 0.05, 0.02) 177: bond ( -1.376, 30.055, -80.272) ( -1.356, 30.069, -80.253) ( 1.43, 0.04, 0.02) 177: angle (-124.451, 16.569, 235.148) (-124.442, 16.579, 235.155) ( 0.01, 0.06, 0.00) 177: torsion ( -2.945, -0.838, -1.648) ( -2.945, -0.837, -1.648) ( 0.01, 0.03, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.377, 3.420, -2.472) ( -3.377, 3.420, -2.472) ( 0.00, 0.00, 0.00) 177: electro ( 0.090, -0.145, 0.108) ( 0.090, -0.145, 0.108) ( 0.00, 0.00, 0.00) 177: 3 (110.160, 148.761, -292.810) (110.190, 148.785, -292.785) ( 0.03, 0.02, 0.01) 177: bond ( 8.731, 23.950, -81.012) ( 8.753, 23.968, -80.997) ( 0.25, 0.07, 0.02) 177: angle (101.841, 71.301, -240.322) (101.848, 71.307, -240.312) ( 0.01, 0.01, 0.00) 177: torsion ( 0.513, 51.059, 29.046) ( 0.513, 51.059, 29.046) ( 0.00, 0.00, 0.00) 177: oop ( -2.509, 2.630, 4.705) ( -2.509, 2.630, 4.704) ( 0.00, 0.00, 0.00) 177: vdw ( 1.594, -0.021, -5.411) ( 1.595, -0.021, -5.411) ( 0.01, 0.00, 0.00) 177: electro ( -0.011, -0.158, 0.186) ( -0.011, -0.158, 0.186) ( 0.00, 0.00, 0.00) 177: 4 (-30.625, 274.618, 409.412) (-30.601, 274.644, 409.441) ( 0.08, 0.01, 0.01) 177: bond (-18.678, 45.805, 103.924) (-18.662, 45.823, 103.946) ( 0.09, 0.04, 0.02) 177: angle ( -9.785, 221.954, 301.672) ( -9.776, 221.961, 301.679) ( 0.08, 0.00, 0.00) 177: torsion ( 0.405, 0.933, -0.441) ( 0.406, 0.934, -0.440) ( 0.01, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.402, 6.262, 4.497) ( -2.402, 6.263, 4.497) ( 0.01, 0.00, 0.00) 177: electro ( -0.166, -0.336, -0.240) ( -0.166, -0.336, -0.240) ( 0.00, 0.00, 0.00) 177: 5 (-137.416, -531.065, -97.350) (-137.384, -531.040, -97.333) ( 0.02, 0.00, 0.02) 177: bond ( 88.506, -87.549, -9.444) ( 88.531, -87.530, -9.433) ( 0.03, 0.02, 0.12) 177: angle (-157.117, -341.106, 92.987) (-157.111, -341.100, 92.994) ( 0.00, 0.00, 0.01) 177: torsion (-51.264, -122.036, -154.726) (-51.263, -122.036, -154.727) ( 0.00, 0.00, 0.00) 177: oop ( -1.611, -11.797, -24.093) ( -1.610, -11.797, -24.093) ( 0.01, 0.00, 0.00) 177: vdw (-15.854, 31.751, -2.089) (-15.853, 31.752, -2.089) ( 0.00, 0.00, 0.00) 177: electro ( -0.077, -0.328, 0.014) ( -0.077, -0.328, 0.014) ( 0.00, 0.00, 0.00) 177: 6 (245.381, 296.830, 31.668) (245.414, 296.859, 31.682) ( 0.01, 0.01, 0.04) 177: bond (-29.392, -55.954, 71.590) (-29.364, -55.933, 71.598) ( 0.09, 0.04, 0.01) 177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00) 177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00) 177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3w_uip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3x_uib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y57_mpz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y59_tl1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5a_tl2.sdf 177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00) 177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00) 177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03) 177: bond (-149.923, -28.956, 2.127) (-149.897, -28.932, 2.133) ( 0.02, 0.08, 0.27) 177: angle (-208.356, -55.507, -2.256) (-208.351, -55.499, -2.251) ( 0.00, 0.01, 0.20) 177: torsion (-70.028, -4.287, 30.371) (-70.028, -4.286, 30.369) ( 0.00, 0.00, 0.01) 177: oop (-12.729, 8.838, 8.229) (-12.728, 8.838, 8.229) ( 0.00, 0.00, 0.00) 177: vdw ( 39.726, 6.305, -9.508) ( 39.727, 6.305, -9.508) ( 0.00, 0.00, 0.00) 177: electro ( -0.503, 0.533, -0.794) ( -0.503, 0.533, -0.794) ( 0.00, 0.00, 0.00) 177: 8 ( 89.558, -165.608, 378.995) ( 89.583, -165.575, 379.011) ( 0.03, 0.02, 0.00) 177: bond (-12.719, 127.733, 52.907) (-12.701, 127.758, 52.919) ( 0.14, 0.02, 0.02) 177: angle ( 59.540, -254.126, 333.740) ( 59.549, -254.119, 333.744) ( 0.01, 0.00, 0.00) 177: torsion ( 16.921, 0.360, -13.615) ( 16.921, 0.360, -13.616) ( 0.00, 0.01, 0.01) 177: oop ( 8.991, -8.957, 3.518) ( 8.992, -8.956, 3.518) ( 0.00, 0.00, 0.00) 177: vdw ( 17.205, -31.007, 3.025) ( 17.205, -31.006, 3.025) ( 0.00, 0.00, 0.00) 177: electro ( -0.381, 0.388, -0.579) ( -0.381, 0.388, -0.579) ( 0.00, 0.00, 0.00) 177: 9 (181.050, 212.936, -503.785) (181.074, 212.952, -503.754) ( 0.01, 0.01, 0.01) 177: bond ( 54.926, 21.639, -111.990) ( 54.943, 21.649, -111.962) ( 0.03, 0.05, 0.02) 177: angle (154.408, 215.364, -335.099) (154.416, 215.371, -335.095) ( 0.00, 0.00, 0.00) 177: torsion (-22.776, -29.287, -77.090) (-22.776, -29.288, -77.091) ( 0.00, 0.00, 0.00) 177: oop ( 14.301, 11.997, -6.900) ( 14.301, 11.997, -6.899) ( 0.00, 0.00, 0.00) 177: vdw (-19.011, -7.904, 28.441) (-19.010, -7.903, 28.441) ( 0.00, 0.01, 0.00) 177: electro ( -0.798, 1.127, -1.148) ( -0.798, 1.127, -1.148) ( 0.00, 0.00, 0.00) 177: 10 (-110.980, -89.621, 508.052) (-110.951, -89.590, 508.066) ( 0.03, 0.03, 0.00) 177: bond ( 59.114, 26.350, -5.703) ( 59.132, 26.376, -5.692) ( 0.03, 0.10, 0.19) 177: angle (-159.699, -148.196, 364.979) (-159.690, -148.191, 364.982) ( 0.01, 0.00, 0.00) 177: torsion ( 26.353, 29.164, 110.319) ( 26.353, 29.164, 110.319) ( 0.00, 0.00, 0.00) 177: oop ( -4.165, 8.811, 20.079) ( -4.165, 8.811, 20.079) ( 0.00, 0.00, 0.00) 177: vdw (-32.950, -5.653, 18.948) (-32.949, -5.652, 18.948) ( 0.00, 0.00, 0.00) 177: electro ( 0.368, -0.097, -0.570) ( 0.368, -0.097, -0.570) ( 0.00, 0.00, 0.00) 177: 11 ( 56.378, -4.697, -170.713) ( 56.403, -4.667, -170.689) ( 0.05, 0.64, 0.01) 177: bond (-90.846, -30.106, 8.396) (-90.828, -30.087, 8.413) ( 0.02, 0.07, 0.20) 177: angle (119.802, 13.861, -237.361) (119.810, 13.871, -237.353) ( 0.01, 0.07, 0.00) 177: torsion ( 29.207, 14.568, 65.225) ( 29.207, 14.568, 65.225) ( 0.00, 0.00, 0.00) 177: oop ( -3.616, -0.940, -3.440) ( -3.616, -0.940, -3.440) ( 0.00, 0.00, 0.00) 177: vdw ( 1.733, -2.762, -2.198) ( 1.733, -2.762, -2.198) ( 0.00, 0.00, 0.00) 177: electro ( 0.097, 0.683, -1.336) ( 0.097, 0.683, -1.336) ( 0.00, 0.00, 0.00) 177: 12 (180.244, -95.216, -388.464) (180.269, -95.191, -388.435) ( 0.01, 0.03, 0.01) 177: bond ( 50.891, -34.511, -102.084) ( 50.909, -34.494, -102.063) ( 0.04, 0.05, 0.02) 177: angle (129.592, -56.377, -281.676) (129.599, -56.369, -281.668) ( 0.01, 0.01, 0.00) 177: torsion ( -0.461, 0.236, -0.331) ( -0.461, 0.236, -0.331) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.263, -4.446, -3.428) ( 0.263, -4.446, -3.428) ( 0.00, 0.00, 0.00) 177: electro ( -0.041, -0.118, -0.945) ( -0.041, -0.118, -0.945) ( 0.00, 0.00, 0.00) 177: 13 (177.159, -749.884, 357.327) (177.174, -749.860, 357.355) ( 0.01, 0.00, 0.01) 177: bond (-44.902, -130.055, 126.312) (-44.885, -130.041, 126.343) ( 0.04, 0.01, 0.02) 177: angle (216.616, -602.738, 233.791) (216.618, -602.728, 233.790) ( 0.00, 0.00, 0.00) 177: torsion ( 1.742, -11.601, -8.917) ( 1.740, -11.601, -8.919) ( 0.13, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.733, -4.260, 5.522) ( 3.734, -4.260, 5.522) ( 0.00, 0.00, 0.00) 177: electro ( -0.031, -1.230, 0.619) ( -0.031, -1.230, 0.619) ( 0.00, 0.00, 0.00) 177: 14 (-556.433, 545.313, 144.224) (-556.456, 545.339, 144.202) ( 0.00, 0.00, 0.02) 177: bond ( 81.201, 143.057, -90.224) ( 81.207, 143.080, -90.217) ( 0.01, 0.02, 0.01) 177: angle (-649.254, 403.667, 216.950) (-649.268, 403.671, 216.934) ( 0.00, 0.00, 0.01) 177: torsion ( 7.273, 2.361, 10.183) ( 7.258, 2.361, 10.170) ( 0.20, 0.00, 0.13) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.736, -4.191, 9.144) ( 4.736, -4.190, 9.144) ( 0.00, 0.00, 0.00) 177: electro ( -0.389, 0.418, -1.830) ( -0.389, 0.418, -1.830) ( 0.00, 0.00, 0.00) 177: 15 ( 76.350, 389.501, -193.205) ( 76.358, 389.506, -193.187) ( 0.01, 0.00, 0.01) 177: bond (-16.374, -6.624, -25.478) (-16.366, -6.622, -25.460) ( 0.05, 0.02, 0.07) 177: angle (100.420, 396.337, -167.640) (100.420, 396.341, -167.641) ( 0.00, 0.00, 0.00) 177: torsion ( -2.927, 5.455, 0.463) ( -2.927, 5.455, 0.463) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.167, 0.434, -0.320) ( -0.167, 0.434, -0.319) ( 0.00, 0.00, 0.00) 177: electro ( -4.602, -6.102, -0.229) ( -4.602, -6.102, -0.229) ( 0.00, 0.00, 0.00) 177: 16 ( 78.937, 133.256, -20.896) ( 78.950, 133.259, -20.894) ( 0.02, 0.00, 0.01) 177: bond ( 57.660, -9.711, -1.294) ( 57.674, -9.710, -1.293) ( 0.02, 0.01, 0.02) 177: angle ( 24.213, 146.344, -19.060) ( 24.213, 146.346, -19.059) ( 0.00, 0.00, 0.01) 177: torsion ( 0.031, 0.059, 0.940) ( 0.031, 0.059, 0.940) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.860, -3.336, -1.462) ( -2.860, -3.336, -1.462) ( 0.00, 0.00, 0.00) 177: electro ( -0.107, -0.099, -0.020) ( -0.107, -0.099, -0.020) ( 0.00, 0.00, 0.00) 177: 17 ( 96.618, 110.889, -34.524) ( 96.621, 110.897, -34.515) ( 0.00, 0.01, 0.03) 177: bond ( 0.060, 35.420, 37.564) ( 0.060, 35.427, 37.571) ( 0.00, 0.02, 0.02) 177: angle ( 97.288, 76.300, -72.104) ( 97.290, 76.301, -72.103) ( 0.00, 0.00, 0.00) 177: torsion ( -0.377, 0.283, -0.266) ( -0.377, 0.283, -0.266) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.298, -0.992, 0.292) ( -0.298, -0.992, 0.292) ( 0.00, 0.00, 0.00) 177: electro ( -0.055, -0.122, -0.010) ( -0.055, -0.122, -0.010) ( 0.00, 0.00, 0.00) 177: 18 (152.532, 125.133, 49.263) (152.534, 125.140, 49.273) ( 0.00, 0.01, 0.02) 177: bond ( 1.891, 37.018, -40.293) ( 1.892, 37.025, -40.286) ( 0.01, 0.02, 0.02) 177: angle (152.656, 91.410, 91.178) (152.658, 91.411, 91.179) ( 0.00, 0.00, 0.00) 177: torsion ( 0.516, -0.455, -0.394) ( 0.516, -0.455, -0.394) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.445, -2.751, -1.170) ( -2.445, -2.751, -1.170) ( 0.00, 0.00, 0.00) 177: electro ( -0.086, -0.090, -0.057) ( -0.086, -0.090, -0.057) ( 0.00, 0.00, 0.00) 177: 19 ( 33.598, 47.349, 77.603) ( 33.602, 47.354, 77.613) ( 0.01, 0.01, 0.01) 177: bond ( 19.727, -25.506, 49.933) ( 19.729, -25.503, 49.943) ( 0.01, 0.01, 0.02) 177: angle ( 16.295, 69.516, 29.060) ( 16.297, 69.518, 29.061) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5b_tl3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5v_ne8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5w_nez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5x_e89.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6a_aaz.sdf 177: torsion ( 1.324, -0.032, -0.539) ( 1.324, -0.032, -0.539) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.715, 3.219, -0.642) ( -3.715, 3.219, -0.642) ( 0.00, 0.00, 0.00) 177: electro ( -0.034, 0.151, -0.208) ( -0.034, 0.151, -0.208) ( 0.00, 0.00, 0.00) 177: 20 ( 90.303, 55.220, 37.006) ( 90.306, 55.226, 37.017) ( 0.00, 0.01, 0.03) 177: bond ( 0.943, 37.503, 57.728) ( 0.944, 37.507, 57.738) ( 0.03, 0.01, 0.02) 177: angle ( 87.895, 16.775, -12.335) ( 87.898, 16.776, -12.334) ( 0.00, 0.01, 0.01) 177: torsion ( 0.010, 0.212, -0.138) ( 0.010, 0.212, -0.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.240, 0.796, -8.184) ( 1.240, 0.796, -8.184) ( 0.02, 0.00, 0.00) 177: electro ( 0.215, -0.065, -0.065) ( 0.215, -0.065, -0.065) ( 0.00, 0.00, 0.00) 177: 21 (-63.090, -43.510, -52.283) (-63.085, -43.498, -52.281) ( 0.01, 0.03, 0.00) 177: bond (-21.882, -53.796, 9.267) (-21.880, -53.784, 9.268) ( 0.01, 0.02, 0.01) 177: angle (-42.282, 6.801, -60.352) (-42.280, 6.801, -60.350) ( 0.01, 0.01, 0.00) 177: torsion ( 0.135, 0.242, 1.726) ( 0.135, 0.242, 1.726) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.898, 3.181, -2.868) ( 0.899, 3.181, -2.868) ( 0.02, 0.00, 0.00) 177: electro ( 0.041, 0.062, -0.056) ( 0.041, 0.062, -0.056) ( 0.00, 0.00, 0.00) 177: 22 (-26.831, -85.474, -162.750) (-26.818, -85.471, -162.747) ( 0.05, 0.00, 0.00) 177: bond ( 48.229, -13.904, -17.372) ( 48.241, -13.903, -17.370) ( 0.02, 0.01, 0.01) 177: angle (-75.013, -75.597, -147.824) (-75.012, -75.596, -147.822) ( 0.00, 0.00, 0.00) 177: torsion ( 0.039, 0.436, -0.240) ( 0.039, 0.436, -0.240) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.104, 3.478, 2.557) ( -0.104, 3.478, 2.557) ( 0.00, 0.00, 0.00) 177: electro ( 0.018, 0.113, 0.128) ( 0.018, 0.113, 0.128) ( 0.00, 0.00, 0.00) 177: 23 ( 33.747, -52.410, -106.699) ( 33.750, -52.404, -106.689) ( 0.01, 0.01, 0.01) 177: bond (-16.946, 27.100, -50.783) (-16.944, 27.103, -50.773) ( 0.01, 0.01, 0.02) 177: angle ( 51.568, -82.556, -61.278) ( 51.570, -82.553, -61.278) ( 0.00, 0.00, 0.00) 177: torsion ( -0.261, -0.133, 0.016) ( -0.261, -0.133, 0.016) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.764, 3.067, 5.256) ( -0.764, 3.067, 5.256) ( 0.00, 0.00, 0.00) 177: electro ( 0.149, 0.111, 0.090) ( 0.149, 0.111, 0.090) ( 0.00, 0.00, 0.00) 177: 24 ( 49.461, -53.866, -118.082) ( 49.465, -53.854, -118.079) ( 0.01, 0.02, 0.00) 177: bond (-19.199, -42.597, -7.004) (-19.197, -42.585, -7.004) ( 0.01, 0.03, 0.01) 177: angle ( 70.070, -12.969, -113.206) ( 70.072, -12.969, -113.204) ( 0.00, 0.00, 0.00) 177: torsion ( 0.095, -0.051, 0.051) ( 0.095, -0.051, 0.051) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.554, 1.700, 1.922) ( -1.554, 1.700, 1.922) ( 0.00, 0.00, 0.00) 177: electro ( 0.049, 0.051, 0.155) ( 0.049, 0.051, 0.155) ( 0.00, 0.00, 0.00) 177: 25 (-25.952, 20.240, -3.550) (-25.947, 20.250, -3.547) ( 0.02, 0.05, 0.09) 177: bond ( 1.906, 3.328, -1.859) ( 1.909, 3.337, -1.856) ( 0.15, 0.26, 0.15) 177: angle (-23.590, 6.922, -11.820) (-23.588, 6.923, -11.820) ( 0.01, 0.01, 0.00) 177: torsion ( -5.397, 12.560, 17.032) ( -5.397, 12.561, 17.032) ( 0.00, 0.00, 0.00) 177: oop ( -0.943, -3.058, -6.468) ( -0.943, -3.058, -6.468) ( 0.00, 0.00, 0.00) 177: vdw ( 1.851, 0.130, -0.420) ( 1.851, 0.130, -0.420) ( 0.00, 0.00, 0.00) 177: electro ( 0.220, 0.357, -0.016) ( 0.220, 0.357, -0.016) ( 0.00, 0.00, 0.00) 177: 26 ( 48.248, -41.655, -49.930) ( 48.259, -41.652, -49.928) ( 0.02, 0.01, 0.00) 177: bond ( 9.516, 2.414, 4.595) ( 9.527, 2.415, 4.598) ( 0.12, 0.03, 0.06) 177: angle ( -4.786, -23.109, 22.053) ( -4.786, -23.107, 22.054) ( 0.00, 0.01, 0.00) 177: torsion ( 38.058, -14.848, -71.060) ( 38.058, -14.848, -71.061) ( 0.00, 0.00, 0.00) 177: oop ( 4.587, -5.572, -6.578) ( 4.587, -5.572, -6.578) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, -0.651, 0.336) ( 0.374, -0.651, 0.336) ( 0.00, 0.00, 0.00) 177: electro ( 0.499, 0.111, 0.724) ( 0.499, 0.111, 0.724) ( 0.00, 0.00, 0.00) 177: 27 (-40.977, 7.509, 19.060) (-40.974, 7.509, 19.074) ( 0.01, 0.00, 0.07) 177: bond ( 1.028, -0.156, 4.309) ( 1.029, -0.156, 4.323) ( 0.07, 0.00, 0.32) 177: angle (-13.326, 32.552, 4.350) (-13.325, 32.553, 4.350) ( 0.01, 0.00, 0.00) 177: torsion (-20.425, -20.126, 4.133) (-20.425, -20.127, 4.133) ( 0.00, 0.00, 0.00) 177: oop ( -8.448, -5.700, 1.805) ( -8.448, -5.700, 1.805) ( 0.00, 0.00, 0.00) 177: vdw ( -0.589, 1.362, 3.138) ( -0.589, 1.362, 3.138) ( 0.00, 0.00, 0.00) 177: electro ( 0.783, -0.423, 1.325) ( 0.783, -0.423, 1.325) ( 0.00, 0.00, 0.00) 177: 28 (-97.293, 158.369, -77.769) (-97.282, 158.372, -77.764) ( 0.01, 0.00, 0.01) 177: bond ( -9.367, -1.702, 6.347) ( -9.357, -1.702, 6.352) ( 0.10, 0.02, 0.07) 177: angle (-80.364, 143.566, -79.911) (-80.363, 143.569, -79.911) ( 0.00, 0.00, 0.00) 177: torsion ( -6.084, 24.848, -2.304) ( -6.084, 24.848, -2.303) ( 0.00, 0.00, 0.01) 177: oop ( -2.651, -5.664, -5.423) ( -2.651, -5.664, -5.423) ( 0.00, 0.00, 0.00) 177: vdw ( 1.654, -3.117, 3.458) ( 1.654, -3.117, 3.458) ( 0.01, 0.00, 0.00) 177: electro ( -0.480, 0.438, 0.064) ( -0.480, 0.438, 0.064) ( 0.00, 0.00, 0.00) 177: 29 ( 46.424, 30.854, 66.418) ( 46.435, 30.860, 66.421) ( 0.02, 0.02, 0.00) 177: bond ( 61.542, 36.037, 8.889) ( 61.552, 36.041, 8.890) ( 0.02, 0.01, 0.01) 177: angle (-12.493, 3.768, 71.212) (-12.492, 3.770, 71.214) ( 0.01, 0.05, 0.00) 177: torsion ( 0.930, -1.144, -1.798) ( 0.930, -1.144, -1.798) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.446, -8.200, -12.840) ( -4.446, -8.199, -12.840) ( 0.00, 0.00, 0.00) 177: electro ( 0.892, 0.393, 0.955) ( 0.892, 0.393, 0.955) ( 0.00, 0.00, 0.00) 177: 30 (-48.239, 25.591, 117.949) (-48.237, 25.605, 117.952) ( 0.00, 0.05, 0.00) 177: bond ( -6.792, 53.013, 9.932) ( -6.792, 53.026, 9.933) ( 0.01, 0.03, 0.01) 177: angle (-43.464, -26.225, 110.281) (-43.462, -26.225, 110.283) ( 0.00, 0.00, 0.00) 177: torsion ( 1.154, 0.032, 0.620) ( 1.154, 0.032, 0.620) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.846, -1.353, -3.547) ( 0.846, -1.353, -3.547) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, 0.124, 0.662) ( 0.017, 0.124, 0.662) ( 0.00, 0.00, 0.00) 177: 31 (-56.565, 43.312, 101.137) (-56.560, 43.315, 101.148) ( 0.01, 0.01, 0.01) 177: bond ( 23.742, -12.645, 46.900) ( 23.745, -12.644, 46.910) ( 0.01, 0.01, 0.02) 177: angle (-81.124, 57.327, 56.513) (-81.122, 57.329, 56.514) ( 0.00, 0.00, 0.00) 177: torsion ( -0.177, -0.309, 0.007) ( -0.177, -0.309, 0.007) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.958, -1.189, -2.767) ( 0.958, -1.189, -2.767) ( 0.00, 0.00, 0.00) 177: electro ( 0.037, 0.127, 0.484) ( 0.037, 0.127, 0.484) ( 0.00, 0.00, 0.00) 177: 32 (-45.479, 41.742, 115.912) (-45.466, 41.746, 115.915) ( 0.03, 0.01, 0.00) 177: bond (-49.033, -17.444, 10.722) (-49.021, -17.442, 10.722) ( 0.02, 0.01, 0.01) 177: angle ( 2.327, 59.493, 107.416) ( 2.327, 59.495, 107.418) ( 0.01, 0.00, 0.00) 177: torsion ( -0.160, 0.329, -0.198) ( -0.160, 0.329, -0.198) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.559, -0.627, -2.586) ( 1.559, -0.627, -2.586) ( 0.00, 0.00, 0.00) 177: electro ( -0.172, -0.008, 0.558) ( -0.172, -0.008, 0.558) ( 0.00, 0.00, 0.00) 177: 33 (293.648, -251.208, -276.812) (293.638, -251.194, -276.821) ( 0.00, 0.01, 0.00) 177: bond ( -6.169, -16.241, 7.214) ( -6.167, -16.229, 7.216) ( 0.03, 0.07, 0.03) 177: angle (299.894, -238.899, -280.972) (299.888, -238.896, -280.978) ( 0.00, 0.00, 0.00) 177: torsion ( -4.857, -0.334, -4.901) ( -4.862, -0.334, -4.905) ( 0.10, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( 4.779, 4.265, 1.847) ( 4.779, 4.265, 1.847) ( 0.00, 0.00, 0.00) 177: ok 30 # gradients 177: ok 31 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( -3.442, -19.470, -1.727) ( -3.415, -19.442, -1.701) ( 0.78, 0.14, 1.49) 177: bond (-12.046, -1.217, -1.927) (-12.027, -1.199, -1.908) ( 0.16, 1.52, 0.97) 177: angle ( 7.238, -12.120, 0.945) ( 7.246, -12.112, 0.952) ( 0.11, 0.07, 0.66) 177: torsion ( 0.582, -6.068, -1.073) ( 0.582, -6.068, -1.073) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.998, 0.178, 0.421) ( 0.998, 0.178, 0.421) ( 0.00, 0.00, 0.00) 177: electro ( -0.214, -0.242, -0.093) ( -0.214, -0.242, -0.093) ( 0.00, 0.00, 0.00) 177: 2 (245.840, -11.757, 72.267) (245.875, -11.718, 72.276) ( 0.01, 0.33, 0.01) 177: bond ( 77.690, 69.207, 45.161) ( 77.715, 69.238, 45.167) ( 0.03, 0.04, 0.01) 177: angle (172.284, -82.905, 35.928) (172.294, -82.898, 35.930) ( 0.01, 0.01, 0.01) 177: torsion ( 2.384, 5.248, -10.001) ( 2.384, 5.248, -9.999) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.633, -2.172, -2.491) ( -7.633, -2.172, -2.491) ( 0.00, 0.00, 0.00) 177: electro ( 1.115, -1.134, 3.669) ( 1.115, -1.134, 3.669) ( 0.00, 0.00, 0.00) 177: 3 ( -5.078, 4.446, -6.954) ( -5.074, 4.459, -6.952) ( 0.07, 0.29, 0.03) 177: bond ( 1.459, 4.293, -0.351) ( 1.460, 4.305, -0.351) ( 0.10, 0.29, 0.00) 177: angle ( -2.925, 0.321, -8.216) ( -2.923, 0.322, -8.214) ( 0.07, 0.01, 0.03) 177: torsion ( -0.484, 0.301, 1.681) ( -0.484, 0.301, 1.681) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.960, -0.223, -0.119) ( -3.960, -0.223, -0.119) ( 0.00, 0.00, 0.00) 177: electro ( 0.833, -0.247, 0.052) ( 0.833, -0.247, 0.052) ( 0.00, 0.00, 0.00) 177: 4 ( 0.711, 2.002, -4.913) ( 0.717, 2.008, -4.907) ( 0.45, 0.30, 0.13) 177: bond ( 2.553, -2.568, -2.673) ( 2.558, -2.564, -2.668) ( 0.18, 0.18, 0.19) 177: angle ( 6.931, 6.816, 0.094) ( 6.933, 6.818, 0.096) ( 0.02, 0.02, 0.01) 177: torsion ( 0.207, 1.182, -0.937) ( 0.207, 1.182, -0.937) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00) 177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6b_aax.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6o_mji.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6r_mtm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y8j_sts.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y91_ct9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y9t_hhg.sdf 177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46) 177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00) 177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.944, -0.045, -0.815) ( -0.944, -0.045, -0.815) ( 0.00, 0.00, 0.00) 177: electro ( 0.413, -0.650, 0.106) ( 0.413, -0.650, 0.106) ( 0.00, 0.00, 0.00) 177: 6 (-36.959, 41.759, 10.918) (-36.945, 41.776, 10.920) ( 0.04, 0.04, 0.02) 177: bond (-35.916, 42.475, 9.669) (-35.905, 42.491, 9.670) ( 0.03, 0.04, 0.01) 177: angle ( 17.939, 12.987, 9.543) ( 17.941, 12.988, 9.543) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, -0.725, 1.780) ( -0.378, -0.725, 1.781) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.582, -23.931, -9.878) (-18.581, -23.931, -9.877) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 10.953, -0.197) ( -0.021, 10.953, -0.197) ( 0.00, 0.00, 0.00) 177: 7 (-199.429, 120.899, -77.246) (-199.398, 120.930, -77.238) ( 0.02, 0.03, 0.01) 177: bond ( 13.550, -89.413, -25.470) ( 13.572, -89.390, -25.463) ( 0.16, 0.03, 0.03) 177: angle (-210.716, 213.999, -68.344) (-210.707, 214.006, -68.343) ( 0.00, 0.00, 0.00) 177: torsion ( -4.940, -8.461, 21.084) ( -4.940, -8.461, 21.085) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.003, 3.819, 1.416) ( 8.003, 3.819, 1.416) ( 0.00, 0.00, 0.00) 177: electro ( -5.327, 0.956, -5.932) ( -5.327, 0.956, -5.932) ( 0.00, 0.00, 0.00) 177: 8 ( 17.829, -6.420, -8.233) ( 17.839, -6.411, -8.232) ( 0.06, 0.14, 0.02) 177: bond ( 11.126, -10.112, -2.792) ( 11.135, -10.104, -2.792) ( 0.08, 0.07, 0.02) 177: angle ( 2.321, 2.490, 0.248) ( 2.323, 2.491, 0.248) ( 0.07, 0.06, 0.02) 177: torsion ( 1.088, 3.350, -7.788) ( 1.088, 3.350, -7.788) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.125, -0.148, -0.002) ( 0.125, -0.148, -0.002) ( 0.00, 0.00, 0.00) 177: electro ( 3.169, -2.000, 2.101) ( 3.169, -2.000, 2.101) ( 0.00, 0.00, 0.00) 177: 9 (225.116, -321.223, 133.735) (225.145, -321.196, 133.756) ( 0.01, 0.01, 0.02) 177: bond ( -7.634, -53.638, -8.757) ( -7.613, -53.619, -8.744) ( 0.28, 0.04, 0.15) 177: angle (237.812, -267.792, 150.866) (237.821, -267.785, 150.875) ( 0.00, 0.00, 0.01) 177: torsion ( -4.970, -6.735, -10.679) ( -4.970, -6.735, -10.679) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.986, 8.543, 3.971) ( 1.986, 8.543, 3.971) ( 0.00, 0.00, 0.00) 177: electro ( -2.078, -1.601, -1.667) ( -2.078, -1.601, -1.667) ( 0.00, 0.00, 0.00) 177: 10 ( 18.528, 116.935, -222.952) ( 18.546, 116.955, -222.926) ( 0.10, 0.02, 0.01) 177: bond ( 2.883, 25.720, 65.467) ( 2.898, 25.734, 65.488) ( 0.52, 0.05, 0.03) 177: angle ( 6.976, 87.919, -281.200) ( 6.979, 87.924, -281.195) ( 0.04, 0.01, 0.00) 177: torsion ( -3.682, -6.591, -12.371) ( -3.682, -6.591, -12.372) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.215, 13.749, 3.629) ( 13.216, 13.749, 3.630) ( 0.00, 0.00, 0.00) 177: electro ( -0.864, -3.861, 1.523) ( -0.864, -3.861, 1.523) ( 0.00, 0.00, 0.00) 177: 11 (-263.679, 218.198, 51.373) (-263.650, 218.212, 51.399) ( 0.01, 0.01, 0.05) 177: bond (-86.760, 50.952, 24.119) (-86.735, 50.959, 24.136) ( 0.03, 0.01, 0.07) 177: angle (-183.958, 105.187, 32.275) (-183.954, 105.194, 32.283) ( 0.00, 0.01, 0.03) 177: torsion ( 11.442, 45.536, -10.233) ( 11.442, 45.536, -10.232) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.258, 8.635, 3.973) ( -4.258, 8.635, 3.973) ( 0.01, 0.00, 0.00) 177: electro ( -0.145, 7.888, 1.239) ( -0.145, 7.888, 1.239) ( 0.00, 0.00, 0.00) 177: 12 ( 33.659, -29.203, -13.271) ( 33.660, -29.198, -13.260) ( 0.00, 0.02, 0.08) 177: bond ( -2.965, -10.550, -17.782) ( -2.964, -10.546, -17.773) ( 0.01, 0.03, 0.06) 177: angle ( 29.381, -16.906, 5.130) ( 29.382, -16.904, 5.130) ( 0.00, 0.01, 0.01) 177: torsion ( 2.468, -2.830, 1.267) ( 2.468, -2.830, 1.267) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.831, 3.273, -1.575) ( 6.831, 3.273, -1.575) ( 0.00, 0.00, 0.00) 177: electro ( -2.057, -2.191, -0.311) ( -2.057, -2.191, -0.311) ( 0.00, 0.00, 0.00) 177: 13 ( 34.183, -87.299, 25.278) ( 34.193, -87.289, 25.282) ( 0.03, 0.01, 0.02) 177: bond ( 19.364, -72.216, 32.658) ( 19.373, -72.208, 32.660) ( 0.05, 0.01, 0.01) 177: angle ( 19.573, -26.239, -15.673) ( 19.574, -26.237, -15.671) ( 0.01, 0.01, 0.01) 177: torsion ( -2.281, 5.380, 13.128) ( -2.280, 5.380, 13.128) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.612, 3.838, -4.037) ( -2.611, 3.839, -4.037) ( 0.01, 0.00, 0.00) 177: electro ( 0.138, 1.937, -0.798) ( 0.138, 1.937, -0.798) ( 0.00, 0.00, 0.00) 177: 14 (-146.962, -31.735, 70.658) (-146.940, -31.723, 70.705) ( 0.02, 0.04, 0.07) 177: bond ( 62.265, 2.720, -105.238) ( 62.280, 2.728, -105.200) ( 0.02, 0.27, 0.04) 177: angle (-199.845, -11.711, 169.340) (-199.837, -11.707, 169.347) ( 0.00, 0.04, 0.00) 177: torsion ( -3.423, -15.710, 3.976) ( -3.423, -15.710, 3.976) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.752, -0.703, 4.859) ( -9.752, -0.703, 4.859) ( 0.00, 0.00, 0.00) 177: electro ( 3.792, -6.331, -2.278) ( 3.792, -6.331, -2.278) ( 0.00, 0.00, 0.00) 177: 15 ( 26.723, -0.726, -10.858) ( 26.726, -0.714, -10.856) ( 0.01, 0.94, 0.03) 177: bond ( -0.092, -2.399, -0.719) ( -0.092, -2.387, -0.718) ( 0.00, 0.53, 0.08) 177: angle ( 27.753, 2.469, -11.756) ( 27.757, 2.469, -11.754) ( 0.01, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.584, 0.797, 0.768) ( -2.584, 0.797, 0.768) ( 0.00, 0.00, 0.00) 177: electro ( 1.645, -1.594, 0.848) ( 1.645, -1.594, 0.848) ( 0.00, 0.00, 0.00) 177: 16 ( 62.434, -27.811, 26.947) ( 62.438, -27.810, 26.973) ( 0.01, 0.01, 0.10) 177: bond ( -3.261, -2.027, 15.582) ( -3.260, -2.027, 15.608) ( 0.03, 0.02, 0.16) 177: angle ( 64.819, -38.061, 8.596) ( 64.821, -38.059, 8.596) ( 0.00, 0.00, 0.00) 177: torsion ( 5.845, 10.205, 2.546) ( 5.845, 10.205, 2.546) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.040, -0.891, 3.300) ( -9.040, -0.891, 3.300) ( 0.00, 0.00, 0.00) 177: electro ( 4.070, 2.963, -3.077) ( 4.070, 2.963, -3.077) ( 0.00, 0.00, 0.00) 177: 17 (-111.712, 155.037, -72.705) (-111.687, 155.062, -72.679) ( 0.02, 0.02, 0.03) 177: bond (-61.202, 38.262, -28.857) (-61.186, 38.277, -28.840) ( 0.03, 0.04, 0.06) 177: angle (-47.834, 110.585, -38.924) (-47.825, 110.594, -38.915) ( 0.02, 0.01, 0.02) 177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya4_ctx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya8_smb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yah_eee.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb6_mnn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb7_icn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybg_tav.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybh_cie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybq_bdh.sdf 177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00) 177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18) 177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10) 177: angle ( -6.494, -32.659, -49.288) ( -6.485, -32.649, -49.279) ( 0.14, 0.03, 0.02) 177: torsion ( -0.656, -30.683, 14.655) ( -0.656, -30.683, 14.655) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.375, -3.297, -0.779) ( 2.376, -3.297, -0.779) ( 0.01, 0.00, 0.01) 177: electro ( -4.893, 0.633, 0.495) ( -4.893, 0.633, 0.495) ( 0.00, 0.00, 0.00) 177: 19 ( 47.130, -64.556, -23.523) ( 47.157, -64.529, -23.496) ( 0.06, 0.04, 0.11) 177: bond ( 6.702, -5.903, -10.312) ( 6.720, -5.885, -10.294) ( 0.28, 0.31, 0.18) 177: angle ( 35.929, -62.760, 8.488) ( 35.937, -62.752, 8.496) ( 0.02, 0.01, 0.09) 177: torsion ( -4.275, -1.779, -0.880) ( -4.275, -1.779, -0.880) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.580, 4.470, -19.699) ( 8.580, 4.470, -19.698) ( 0.00, 0.00, 0.00) 177: electro ( 0.194, 1.417, -1.119) ( 0.194, 1.417, -1.119) ( 0.00, 0.00, 0.00) 177: 20 ( 66.259, 1.063, 44.559) ( 66.286, 1.090, 44.586) ( 0.04, 2.51, 0.06) 177: bond ( 16.923, 12.912, 10.627) ( 16.941, 12.930, 10.646) ( 0.11, 0.14, 0.17) 177: angle ( 41.049, -17.605, 36.677) ( 41.058, -17.597, 36.685) ( 0.02, 0.04, 0.02) 177: torsion ( 4.433, -3.963, -2.662) ( 4.433, -3.963, -2.662) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.881, 8.342, 0.937) ( 3.882, 8.343, 0.937) ( 0.00, 0.00, 0.01) 177: electro ( -0.028, 1.377, -1.020) ( -0.028, 1.377, -1.020) ( 0.00, 0.00, 0.00) 177: 21 (161.649, -26.573, 179.307) (161.666, -26.533, 179.332) ( 0.01, 0.15, 0.01) 177: bond ( 94.358, 10.667, 108.046) ( 94.370, 10.699, 108.064) ( 0.01, 0.30, 0.02) 177: angle ( 77.084, -26.454, 48.484) ( 77.089, -26.445, 48.490) ( 0.01, 0.03, 0.01) 177: torsion ( 4.284, 1.677, -0.546) ( 4.284, 1.677, -0.545) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.887, -10.429, 18.556) ( -9.887, -10.429, 18.557) ( 0.00, 0.00, 0.00) 177: electro ( -4.190, -2.034, 4.766) ( -4.190, -2.034, 4.766) ( 0.00, 0.00, 0.00) 177: 22 ( 16.326, -2.093, -12.862) ( 16.329, -2.087, -12.851) ( 0.02, 0.27, 0.09) 177: bond ( 1.374, -9.398, -16.143) ( 1.374, -9.395, -16.132) ( 0.01, 0.04, 0.06) 177: angle ( 13.409, 3.381, -0.828) ( 13.411, 3.383, -0.828) ( 0.02, 0.06, 0.05) 177: torsion ( -2.701, 3.135, -2.055) ( -2.701, 3.135, -2.056) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.563, 3.317, 4.624) ( 4.564, 3.317, 4.624) ( 0.01, 0.00, 0.00) 177: electro ( -0.319, -2.527, 1.540) ( -0.319, -2.527, 1.540) ( 0.00, 0.00, 0.00) 177: 23 (-128.902, -31.257, -143.473) (-128.891, -31.236, -143.459) ( 0.01, 0.07, 0.01) 177: bond (-109.862, -24.952, -130.010) (-109.852, -24.937, -129.998) ( 0.01, 0.06, 0.01) 177: angle (-20.264, 1.010, -19.757) (-20.263, 1.015, -19.755) ( 0.00, 0.53, 0.01) 177: torsion ( -4.483, -0.658, 3.897) ( -4.482, -0.658, 3.897) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.898, -9.446, 3.735) ( 1.898, -9.445, 3.735) ( 0.00, 0.00, 0.00) 177: electro ( 3.808, 2.789, -1.338) ( 3.808, 2.789, -1.338) ( 0.00, 0.00, 0.00) 177: 24 ( -8.341, 2.414, -5.418) ( -8.334, 2.421, -5.413) ( 0.09, 0.30, 0.08) 177: bond ( -6.765, 6.691, -4.681) ( -6.759, 6.697, -4.679) ( 0.09, 0.08, 0.06) 177: angle ( -5.987, -8.347, -3.300) ( -5.986, -8.345, -3.298) ( 0.02, 0.02, 0.05) 177: torsion ( -0.111, 0.005, 0.168) ( -0.111, 0.005, 0.168) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.529, 4.505, 1.876) ( 4.529, 4.505, 1.876) ( 0.00, 0.00, 0.00) 177: electro ( -0.007, -0.441, 0.519) ( -0.007, -0.441, 0.519) ( 0.00, 0.00, 0.00) 177: 25 (-13.180, -6.027, 0.187) (-13.174, -6.021, 0.194) ( 0.04, 0.10, 0.14) 177: bond ( -6.492, -6.842, 7.764) ( -6.488, -6.838, 7.769) ( 0.06, 0.07, 0.07) 177: angle (-10.193, -2.422, -10.642) (-10.192, -2.420, -10.641) ( 0.01, 0.06, 0.01) 177: torsion ( 0.015, -0.018, -0.004) ( 0.015, -0.018, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.489, 3.271, 2.934) ( 3.489, 3.271, 2.934) ( 0.00, 0.00, 0.00) 177: electro ( 0.001, -0.016, 0.136) ( 0.001, -0.016, 0.136) ( 0.00, 0.00, 0.00) 177: 26 ( -6.072, -6.676, -11.912) ( -6.068, -6.669, -11.903) ( 0.07, 0.10, 0.07) 177: bond ( 4.340, -7.274, -8.578) ( 4.342, -7.268, -8.571) ( 0.04, 0.07, 0.08) 177: angle (-14.802, -2.793, -5.131) (-14.800, -2.791, -5.130) ( 0.01, 0.05, 0.02) 177: torsion ( -0.025, 0.231, -0.209) ( -0.025, 0.231, -0.209) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.175, 3.216, 1.878) ( 4.175, 3.216, 1.878) ( 0.00, 0.00, 0.00) 177: electro ( 0.239, -0.056, 0.129) ( 0.239, -0.056, 0.129) ( 0.00, 0.00, 0.00) 177: 27 ( -7.930, 6.898, 0.377) ( -7.923, 6.906, 0.381) ( 0.10, 0.11, 0.16) 177: bond ( -7.674, 7.398, -4.124) ( -7.668, 7.404, -4.122) ( 0.08, 0.08, 0.05) 177: angle ( -4.404, 2.474, 12.635) ( -4.403, 2.475, 12.637) ( 0.02, 0.05, 0.02) 177: torsion ( -0.939, -0.873, 0.177) ( -0.939, -0.873, 0.177) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.164, -1.720, -8.316) ( 5.164, -1.720, -8.316) ( 0.00, 0.00, 0.00) 177: electro ( -0.077, -0.380, 0.004) ( -0.077, -0.380, 0.004) ( 0.00, 0.00, 0.00) 177: 28 ( -1.673, 11.278, 8.469) ( -1.664, 11.283, 8.474) ( 0.50, 0.05, 0.06) 177: bond ( 7.443, 5.640, 5.085) ( 7.450, 5.644, 5.088) ( 0.09, 0.07, 0.06) 177: angle (-12.872, 8.560, 9.347) (-12.871, 8.561, 9.348) ( 0.01, 0.02, 0.02) 177: torsion ( -0.163, 0.947, -0.812) ( -0.163, 0.947, -0.812) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.057, -3.384, -5.345) ( 4.057, -3.384, -5.345) ( 0.00, 0.00, 0.00) 177: electro ( -0.138, -0.486, 0.195) ( -0.138, -0.486, 0.195) ( 0.00, 0.00, 0.00) 177: 29 (-11.864, 1.706, 10.277) (-11.860, 1.712, 10.285) ( 0.04, 0.36, 0.08) 177: bond ( -6.333, -7.421, 8.992) ( -6.330, -7.416, 8.999) ( 0.05, 0.06, 0.07) 177: angle ( -7.898, 12.822, 5.013) ( -7.897, 12.824, 5.014) ( 0.02, 0.01, 0.02) 177: torsion ( 0.783, -0.088, 0.479) ( 0.783, -0.088, 0.479) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.664, -3.431, -4.196) ( 1.664, -3.431, -4.196) ( 0.00, 0.00, 0.00) 177: electro ( -0.080, -0.176, -0.010) ( -0.080, -0.176, -0.010) ( 0.00, 0.00, 0.00) 177: 30 ( 7.091, 27.558, 8.407) ( 7.093, 27.573, 8.409) ( 0.03, 0.05, 0.02) 177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01) 177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01) 177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yc1_4bc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ycl_kri.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydr_iqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yds_iqs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydt_iqb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yfw_4aa.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00) 177: 31 (-22.391, 51.361, -14.964) (-22.388, 51.382, -14.956) ( 0.01, 0.04, 0.05) 177: bond ( 6.860, 28.919, 15.644) ( 6.861, 28.939, 15.650) ( 0.02, 0.07, 0.04) 177: angle (-41.399, 32.772, -42.455) (-41.398, 32.773, -42.454) ( 0.00, 0.00, 0.00) 177: torsion ( -0.709, -0.239, 0.753) ( -0.709, -0.239, 0.753) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.115, -10.092, 3.590) ( 3.115, -10.092, 3.590) ( 0.00, 0.00, 0.00) 177: electro ( 9.743, 0.001, 7.505) ( 9.743, 0.001, 7.505) ( 0.00, 0.00, 0.00) 177: ok 32 # gradients 177: ok 33 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 9.939, -1.844, 0.003) ( 9.975, -1.828, 0.032) ( 0.36, 0.87, 0.01) 177: bond ( 3.343, -0.578, 0.071) ( 3.368, -0.569, 0.092) ( 0.74, 0.55, 0.15) 177: angle ( 31.094, -5.861, -0.074) ( 31.105, -5.859, -0.069) ( 0.03, 0.05, 0.04) 177: torsion ( 0.003, 0.006, -0.008) ( 0.003, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: oop ( 0.000, 0.002, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 177: vdw (-23.368, 4.375, 0.016) (-23.367, 4.375, 0.016) ( 0.00, 0.00, 0.00) 177: electro ( -1.134, 0.212, 0.001) ( -1.134, 0.212, 0.001) ( 0.00, 0.00, 0.00) 177: 2 ( 28.160, 0.299, 9.627) ( 28.197, 0.315, 9.655) ( 0.13, 0.47, 0.29) 177: bond ( 65.349, -12.154, 0.347) ( 65.377, -12.146, 0.365) ( 0.04, 0.07, 0.64) 177: angle (-20.964, 1.627, -3.468) (-20.956, 1.630, -3.461) ( 0.04, 0.21, 0.21) 177: torsion ( -0.099, -0.520, 0.342) ( -0.099, -0.517, 0.343) ( 0.00, 0.18, 0.05) 177: oop ( -0.006, -0.032, 0.021) ( -0.006, -0.031, 0.021) ( 0.00, 0.00, 0.00) 177: vdw (-14.566, 12.237, 14.094) (-14.566, 12.237, 14.095) ( 0.00, 0.00, 0.00) 177: electro ( -1.554, -0.858, -1.709) ( -1.554, -0.858, -1.709) ( 0.00, 0.00, 0.00) 177: 3 (-45.505, -25.091, -54.783) (-45.469, -25.075, -54.756) ( 0.08, 0.06, 0.05) 177: bond (-27.912, -50.685, -84.497) (-27.885, -50.676, -84.479) ( 0.10, 0.02, 0.02) 177: angle (-31.895, 12.396, 11.675) (-31.886, 12.399, 11.682) ( 0.03, 0.03, 0.06) 177: torsion ( 0.506, 2.702, -1.797) ( 0.507, 2.705, -1.796) ( 0.01, 0.12, 0.08) 177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 13.729, 10.503, 19.852) ( 13.730, 10.503, 19.852) ( 0.00, 0.00, 0.00) 177: electro ( 0.064, -0.017, -0.009) ( 0.064, -0.017, -0.009) ( 0.00, 0.00, 0.00) 177: 4 (-100.866, 18.886, 0.220) (-100.831, 18.902, 0.248) ( 0.04, 0.09, 0.62) 177: bond (-146.522, 27.515, 0.261) (-146.497, 27.525, 0.282) ( 0.02, 0.03, 0.54) 177: angle ( 25.917, -4.877, -0.055) ( 25.927, -4.873, -0.049) ( 0.04, 0.08, 0.03) 177: torsion ( -0.011, -0.056, 0.029) ( -0.011, -0.053, 0.030) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.650, -3.678, -0.015) ( 19.651, -3.678, -0.015) ( 0.00, 0.00, 0.00) 177: electro ( 0.100, -0.019, -0.000) ( 0.100, -0.019, -0.000) ( 0.00, 0.00, 0.00) 177: 5 (-33.743, 39.837, 54.381) (-33.706, 39.853, 54.408) ( 0.11, 0.04, 0.05) 177: bond ( -7.951, 57.195, 84.198) ( -7.923, 57.203, 84.216) ( 0.35, 0.01, 0.02) 177: angle (-34.355, -0.042, -11.650) (-34.346, -0.038, -11.643) ( 0.02, 0.02, 0.06) 177: torsion ( -0.473, -2.543, 1.684) ( -0.473, -2.540, 1.686) ( 0.01, 0.12, 0.08) 178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) 178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) 178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) 178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) 178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) 178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) 178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) 178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) 178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) 178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) 178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) 178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) 178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) 178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) 178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) 178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) 178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) 178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) 178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) 178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) 178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) 178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) 178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) 178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) 178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) 178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) 178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) 178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) 178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) 178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) 178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) 178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.002, -0.010, 0.007) ( -0.002, -0.010, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 8.972, -14.754, -19.867) ( 8.972, -14.754, -19.866) ( 0.00, 0.00, 0.00) 177: electro ( 0.066, -0.008, 0.009) ( 0.066, -0.008, 0.009) ( 0.00, 0.00, 0.00) 177: 6 ( 26.431, -10.762, -9.864) ( 26.468, -10.746, -9.836) ( 0.14, 0.15, 0.28) 177: bond ( 65.571, -12.525, -0.673) ( 65.598, -12.516, -0.654) ( 0.04, 0.07, 1.25) 177: angle (-20.069, 6.056, 3.500) (-20.061, 6.059, 3.507) ( 0.04, 0.05, 0.20) 177: torsion ( 0.082, 0.448, -0.301) ( 0.082, 0.451, -0.299) ( 0.00, 0.16, 0.05) 177: oop ( 0.006, 0.030, -0.021) ( 0.006, 0.031, -0.020) ( 0.00, 0.00, 0.00) 177: vdw (-18.022, -6.133, -14.081) (-18.022, -6.133, -14.080) ( 0.00, 0.00, 0.00) 177: electro ( -1.136, 1.362, 1.710) ( -1.136, 1.362, 1.710) ( 0.00, 0.00, 0.00) 177: 7 ( 43.541, -7.873, -0.219) ( 43.576, -7.844, -0.204) ( 0.08, 0.37, 0.33) 177: bond ( 62.966, -11.497, -0.240) ( 62.991, -11.476, -0.232) ( 0.04, 0.18, 0.18) 177: angle ( -8.473, 1.575, 0.022) ( -8.463, 1.581, 0.026) ( 0.12, 0.39, 0.01) 177: torsion ( -0.001, -0.004, 0.001) ( -0.001, -0.003, 0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.001) ( -0.000, -0.000, -0.001) ( 0.00, 0.00, 0.00) 177: vdw (-10.662, 2.000, -0.002) (-10.661, 2.000, -0.001) ( 0.01, 0.01, 0.00) 177: electro ( -0.290, 0.054, 0.000) ( -0.290, 0.054, 0.000) ( 0.00, 0.00, 0.00) 177: 8 (-21.512, 8.533, -2.211) (-21.475, 8.561, -2.197) ( 0.17, 0.33, 0.64) 177: bond (-14.149, -11.677, 8.514) (-14.120, -11.658, 8.521) ( 0.20, 0.16, 0.08) 177: angle ( 3.182, -11.624, 6.552) ( 3.190, -11.617, 6.555) ( 0.26, 0.06, 0.04) 177: torsion ( 0.078, 0.413, 0.693) ( 0.078, 0.415, 0.697) ( 0.00, 0.06, 0.28) 177: oop ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.010) ( 0.00, 0.00, 0.00) 177: vdw (-10.303, 31.921, -18.294) (-10.303, 31.922, -18.294) ( 0.00, 0.00, 0.00) 177: electro ( -0.319, -0.494, 0.334) ( -0.319, -0.494, 0.334) ( 0.00, 0.00, 0.00) 177: 9 ( 48.973, 3.976, -7.897) ( 49.009, 4.004, -7.883) ( 0.08, 0.71, 0.17) 177: bond ( 14.699, -28.406, 15.232) ( 14.727, -28.387, 15.238) ( 0.19, 0.07, 0.04) 177: angle ( 10.705, 7.865, -5.884) ( 10.713, 7.872, -5.882) ( 0.07, 0.09, 0.04) 177: torsion ( -0.002, -0.014, -0.025) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.01) 177: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 177: vdw ( 23.330, 24.333, -17.077) ( 23.331, 24.334, -17.077) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, 0.197, -0.145) ( 0.241, 0.197, -0.145) ( 0.00, 0.00, 0.00) 177: 10 (-17.572, 3.303, 0.003) (-17.551, 3.326, 0.014) ( 0.12, 0.71, 0.00) 177: bond (-30.271, 5.697, -0.018) (-30.260, 5.718, -0.010) ( 0.04, 0.37, 0.01) 177: angle ( -9.557, 1.759, 0.022) ( -9.549, 1.761, 0.022) ( 0.09, 0.08, 0.00) 177: torsion ( 0.002, 0.010, 0.016) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 24.936, -4.665, -0.019) ( 24.936, -4.665, -0.019) ( 0.00, 0.00, 0.00) 177: electro ( -2.681, 0.502, 0.002) ( -2.681, 0.502, 0.002) ( 0.00, 0.00, 0.00) 177: 11 ( 43.607, -21.492, 7.803) ( 43.645, -21.465, 7.816) ( 0.09, 0.13, 0.17) 177: bond ( 23.408, 21.070, -15.181) ( 23.439, 21.088, -15.174) ( 0.13, 0.08, 0.04) 177: angle ( 7.071, -11.144, 5.829) ( 7.078, -11.137, 5.832) ( 0.11, 0.07, 0.04) 177: torsion ( -0.004, -0.020, -0.035) ( -0.004, -0.019, -0.031) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.002, -0.004) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 177: vdw ( 12.978, -31.126, 17.049) ( 12.978, -31.125, 17.049) ( 0.00, 0.00, 0.00) 177: electro ( 0.154, -0.270, 0.145) ( 0.154, -0.270, 0.145) ( 0.00, 0.00, 0.00) 177: 12 (-22.333, -0.735, 2.460) (-22.296, -0.706, 2.474) ( 0.16, 2.08, 0.57) 177: bond ( -8.286, 15.559, -8.353) ( -8.259, 15.579, -8.346) ( 0.33, 0.13, 0.08) 177: angle ( 7.262, 9.568, -6.515) ( 7.270, 9.575, -6.513) ( 0.12, 0.07, 0.04) 177: torsion ( -0.075, -0.398, -0.671) ( -0.075, -0.397, -0.667) ( 0.00, 0.06, 0.27) 177: oop ( 0.001, 0.007, 0.012) ( 0.001, 0.008, 0.013) ( 0.00, 0.00, 0.00) 177: vdw (-21.116, -26.047, 18.320) (-21.116, -26.047, 18.321) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.576, -0.333) ( -0.119, 0.576, -0.333) ( 0.00, 0.00, 0.00) 177: 13 ( -3.438, -4.662, 3.047) ( -3.431, -4.655, 3.051) ( 0.21, 0.17, 0.14) 177: bond ( -3.155, -3.471, 2.414) ( -3.150, -3.464, 2.417) ( 0.16, 0.18, 0.12) 177: angle ( -1.327, 0.924, -0.402) ( -1.325, 0.925, -0.401) ( 0.16, 0.10, 0.01) 177: torsion ( -0.010, -0.054, -0.092) ( -0.010, -0.054, -0.091) ( 0.00, 0.00, 0.01) 177: oop ( -0.001, -0.003, -0.005) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) 177: vdw ( 0.656, -1.568, 0.868) ( 0.656, -1.568, 0.868) ( 0.00, 0.00, 0.00) 177: electro ( 0.399, -0.490, 0.264) ( 0.399, -0.490, 0.264) ( 0.00, 0.00, 0.00) 177: 14 ( -1.038, -6.052, 3.764) ( -1.032, -6.042, 3.767) ( 0.51, 0.16, 0.10) 177: bond ( 1.964, -3.904, 2.094) ( 1.966, -3.895, 2.096) ( 0.12, 0.24, 0.13) 177: angle ( -4.094, -1.377, 1.278) ( -4.091, -1.377, 1.278) ( 0.07, 0.03, 0.02) 177: torsion ( 0.005, 0.024, 0.041) ( 0.005, 0.025, 0.041) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.289, 0.109, -0.100) ( 0.289, 0.109, -0.100) ( 0.00, 0.00, 0.00) 177: electro ( 0.800, -0.904, 0.451) ( 0.800, -0.904, 0.451) ( 0.00, 0.00, 0.00) 177: 15 ( 39.547, 17.387, 40.717) ( 39.575, 17.414, 40.744) ( 0.07, 0.15, 0.07) 177: bond ( 13.148, 10.036, 18.899) ( 13.166, 10.055, 18.918) ( 0.14, 0.19, 0.10) 177: angle ( 18.212, 2.244, 10.544) ( 18.220, 2.251, 10.551) ( 0.05, 0.30, 0.07) 177: torsion ( -0.087, -0.474, 0.315) ( -0.087, -0.473, 0.315) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.697, 5.765, 11.093) ( 7.697, 5.765, 11.094) ( 0.01, 0.00, 0.00) 177: electro ( 0.577, -0.184, -0.134) ( 0.577, -0.184, -0.134) ( 0.00, 0.00, 0.00) 177: 16 (-21.609, 4.057, 0.045) (-21.594, 4.059, 0.048) ( 0.07, 0.05, 0.01) 177: bond ( -9.567, 1.788, 0.006) ( -9.552, 1.789, 0.006) ( 0.15, 0.03, 0.00) 177: angle ( 0.003, 0.018, 0.026) ( 0.004, 0.019, 0.028) ( 0.00, 0.00, 0.01) 177: torsion ( -0.001, -0.005, 0.003) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( -8.832, 1.655, 0.008) ( -8.832, 1.655, 0.008) ( 0.00, 0.01, 0.00) 177: electro ( -3.213, 0.602, 0.002) ( -3.213, 0.602, 0.002) ( 0.00, 0.00, 0.00) 177: 17 (-27.099, 9.944, 6.522) (-27.093, 9.949, 6.531) ( 0.02, 0.05, 0.14) 177: bond ( -2.971, 3.963, 5.094) ( -2.968, 3.968, 5.102) ( 0.09, 0.12, 0.15) 177: angle ( 5.464, 0.715, 2.624) ( 5.467, 0.715, 2.625) ( 0.05, 0.00, 0.02) 177: torsion ( -0.047, -0.247, 0.164) ( -0.047, -0.246, 0.164) ( 0.00, 0.01, 0.00) 177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: vdw (-34.109, 3.803, -5.190) (-34.108, 3.803, -5.190) ( 0.00, 0.00, 0.00) 177: electro ( 4.561, 1.700, 3.837) ( 4.561, 1.700, 3.837) ( 0.00, 0.00, 0.00) 177: 18 ( 30.504, -30.620, -40.444) ( 30.531, -30.594, -40.417) ( 0.09, 0.09, 0.07) 177: bond ( 8.498, -14.006, -18.729) ( 8.516, -13.988, -18.710) ( 0.21, 0.13, 0.10) 177: angle ( 16.251, -8.841, -10.464) ( 16.259, -8.834, -10.457) ( 0.05, 0.08, 0.07) 177: torsion ( 0.079, 0.420, -0.281) ( 0.079, 0.420, -0.280) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.071, -8.155, -11.104) ( 5.072, -8.155, -11.103) ( 0.01, 0.00, 0.00) 177: electro ( 0.605, -0.037, 0.133) ( 0.605, -0.037, 0.133) ( 0.00, 0.00, 0.00) 177: 19 (-28.792, 0.611, -6.408) (-28.783, 0.615, -6.399) ( 0.03, 0.21, 0.14) 177: bond ( -4.128, -2.571, -5.000) ( -4.122, -2.569, -4.992) ( 0.13, 0.08, 0.16) 177: angle ( 4.816, -2.635, -2.623) ( 4.818, -2.635, -2.623) ( 0.04, 0.02, 0.02) 177: torsion ( 0.046, 0.249, -0.167) ( 0.046, 0.250, -0.167) ( 0.00, 0.01, 0.00) 177: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.011, 0.007) ( 0.00, 0.00, 0.00) 177: vdw (-33.156, 8.814, 5.218) (-33.155, 8.814, 5.218) ( 0.00, 0.00, 0.00) 177: electro ( 3.632, -3.234, -3.843) ( 3.632, -3.234, -3.843) ( 0.00, 0.00, 0.00) 177: 20 ( -1.417, 5.561, -3.069) ( -1.412, 5.572, -3.065) ( 0.32, 0.19, 0.14) 177: bond ( -1.679, 4.331, -2.400) ( -1.677, 4.341, -2.397) ( 0.09, 0.23, 0.13) 177: angle ( -1.475, -0.360, 0.378) ( -1.472, -0.360, 0.379) ( 0.21, 0.01, 0.01) 177: torsion ( 0.009, 0.049, 0.083) ( 0.009, 0.050, 0.084) ( 0.00, 0.00, 0.01) 177: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.004) ( 0.00, 0.00, 0.00) 177: vdw ( 1.178, 1.225, -0.870) ( 1.178, 1.225, -0.870) ( 0.01, 0.00, 0.00) 177: electro ( 0.549, 0.313, -0.265) ( 0.549, 0.313, -0.265) ( 0.00, 0.00, 0.00) 177: 21 ( 1.256, 6.103, -3.821) ( 1.264, 6.110, -3.817) ( 0.66, 0.11, 0.10) 177: bond ( 3.309, 2.985, -2.153) ( 3.315, 2.991, -2.151) ( 0.19, 0.17, 0.12) 177: angle ( -3.351, 2.788, -1.285) ( -3.350, 2.790, -1.284) ( 0.06, 0.05, 0.02) 177: torsion ( -0.003, -0.018, -0.030) ( -0.003, -0.017, -0.029) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.230, -0.206, 0.099) ( 0.230, -0.206, 0.099) ( 0.00, 0.00, 0.00) 177: electro ( 1.072, 0.553, -0.452) ( 1.072, 0.553, -0.452) ( 0.00, 0.00, 0.00) 177: 22 ( 4.183, 6.263, -8.296) ( 4.188, 6.272, -8.290) ( 0.12, 0.14, 0.06) 177: bond ( -3.539, 5.280, -3.647) ( -3.536, 5.287, -3.644) ( 0.09, 0.14, 0.10) 177: angle ( 8.074, -0.673, -8.814) ( 8.075, -0.672, -8.812) ( 0.02, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.302, 1.409, 4.011) ( -0.302, 1.409, 4.011) ( 0.00, 0.00, 0.00) 177: electro ( -0.049, 0.248, 0.155) ( -0.049, 0.248, 0.155) ( 0.00, 0.00, 0.00) 177: 23 ( 1.760, -9.935, 3.608) ( 1.768, -9.928, 3.612) ( 0.42, 0.07, 0.11) 177: bond ( -4.804, -4.755, 2.671) ( -4.798, -4.749, 2.673) ( 0.13, 0.13, 0.07) 177: angle ( 6.694, -7.578, -1.445) ( 6.695, -7.577, -1.443) ( 0.02, 0.01, 0.14) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.003, 2.330, 2.074) ( -0.003, 2.330, 2.074) ( 0.00, 0.00, 0.00) 177: electro ( -0.127, 0.067, 0.308) ( -0.127, 0.067, 0.308) ( 0.00, 0.00, 0.00) 177: 24 ( 19.965, -2.748, 0.181) ( 19.972, -2.743, 0.189) ( 0.03, 0.18, 0.14) 177: bond ( 4.537, -3.942, -5.382) ( 4.541, -3.938, -5.375) ( 0.10, 0.09, 0.12) 177: angle (-13.992, -2.615, -9.907) (-13.990, -2.614, -9.906) ( 0.01, 0.06, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygc_905.sdf 177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00) 177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06) 177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10) 177: angle ( 7.750, -2.293, 8.703) ( 7.751, -2.291, 8.705) ( 0.01, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.787, -1.191, -3.976) ( -0.787, -1.191, -3.976) ( 0.00, 0.00, 0.00) 177: electro ( -0.137, -0.213, -0.155) ( -0.137, -0.213, -0.155) ( 0.00, 0.00, 0.00) 177: 26 ( 19.499, -4.596, -0.325) ( 19.508, -4.593, -0.317) ( 0.05, 0.07, 0.25) 177: bond ( 5.574, 2.012, 5.268) ( 5.581, 2.013, 5.275) ( 0.13, 0.05, 0.12) 177: angle (-12.096, 7.610, 9.892) (-12.095, 7.612, 9.894) ( 0.01, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 26.986, -14.368, -15.473) ( 26.987, -14.368, -15.473) ( 0.00, 0.00, 0.00) 177: electro ( -0.965, 0.151, -0.012) ( -0.965, 0.151, -0.012) ( 0.00, 0.00, 0.00) 177: 27 ( 5.268, 8.549, -3.580) ( 5.272, 8.559, -3.576) ( 0.07, 0.13, 0.11) 177: bond ( -2.739, 6.061, -2.633) ( -2.737, 6.071, -2.631) ( 0.08, 0.17, 0.07) 177: angle ( 9.010, 4.695, 1.457) ( 9.012, 4.695, 1.459) ( 0.02, 0.01, 0.14) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.860, -2.190, -2.096) ( -0.860, -2.190, -2.096) ( 0.00, 0.00, 0.00) 177: electro ( -0.142, -0.017, -0.308) ( -0.142, -0.017, -0.308) ( 0.00, 0.00, 0.00) 177: ok 34 # gradients 177: ok 35 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (217.209, 187.514, 330.409) (217.234, 187.528, 330.435) ( 0.01, 0.01, 0.01) 177: bond (211.685, 155.105, 283.667) (211.703, 155.111, 283.687) ( 0.01, 0.00, 0.01) 177: angle ( -3.964, 51.185, 16.965) ( -3.958, 51.192, 16.972) ( 0.14, 0.01, 0.04) 177: torsion ( -2.356, -23.585, 13.663) ( -2.356, -23.584, 13.663) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.690, 6.517, 14.239) ( 8.691, 6.517, 14.240) ( 0.00, 0.00, 0.00) 177: electro ( 3.155, -1.708, 1.874) ( 3.155, -1.708, 1.874) ( 0.00, 0.00, 0.00) 177: 2 (-126.283, 23.279, 78.476) (-126.255, 23.305, 78.505) ( 0.02, 0.11, 0.04) 177: bond (-83.933, 34.546, 58.541) (-83.914, 34.565, 58.559) ( 0.02, 0.05, 0.03) 177: angle (-25.194, -15.507, -5.861) (-25.186, -15.499, -5.852) ( 0.03, 0.05, 0.16) 177: torsion ( -0.848, 3.185, 0.882) ( -0.847, 3.186, 0.883) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-16.236, 0.628, 23.904) (-16.236, 0.628, 23.905) ( 0.00, 0.00, 0.00) 177: electro ( -0.073, 0.426, 1.009) ( -0.073, 0.426, 1.009) ( 0.00, 0.00, 0.00) 177: 3 (-101.376, -91.619, 80.919) (-101.347, -91.592, 80.946) ( 0.03, 0.03, 0.03) 177: bond (-54.446, -68.193, 60.016) (-54.428, -68.175, 60.035) ( 0.03, 0.03, 0.03) 177: angle (-20.728, -10.594, 8.671) (-20.719, -10.586, 8.679) ( 0.04, 0.08, 0.10) 177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00) 177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) 177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) 177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) 177: angle ( 17.681, -1.428, 19.899) ( 17.688, -1.421, 19.905) ( 0.03, 0.51, 0.03) 177: torsion ( -0.986, 6.062, 0.679) ( -0.986, 6.063, 0.679) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.762, -4.223, -14.758) (-11.761, -4.223, -14.758) ( 0.00, 0.00, 0.00) 177: electro ( -0.681, -0.389, -2.248) ( -0.681, -0.389, -2.248) ( 0.00, 0.00, 0.00) 177: 5 (113.406, -39.406, -104.121) (113.433, -39.380, -104.093) ( 0.02, 0.07, 0.03) 177: bond ( 80.632, -35.303, -58.525) ( 80.651, -35.285, -58.507) ( 0.02, 0.05, 0.03) 177: angle ( 14.870, -2.308, -19.874) ( 14.879, -2.300, -19.865) ( 0.06, 0.34, 0.05) 177: torsion ( 0.122, -2.184, -1.544) ( 0.123, -2.184, -1.543) ( 0.00, 0.02, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 17.613, 0.250, -24.092) ( 17.613, 0.250, -24.092) ( 0.00, 0.00, 0.00) 177: electro ( 0.168, 0.139, -0.086) ( 0.168, 0.139, -0.086) ( 0.00, 0.00, 0.00) 177: 6 ( 82.709, 70.383, -104.203) ( 82.737, 70.410, -104.175) ( 0.03, 0.04, 0.03) 177: bond ( 54.952, 69.597, -60.182) ( 54.970, 69.616, -60.163) ( 0.03, 0.03, 0.03) 177: angle ( -1.834, -9.782, -31.818) ( -1.825, -9.774, -31.809) ( 0.50, 0.08, 0.03) 177: torsion ( 2.726, 0.984, -0.073) ( 2.727, 0.984, -0.073) ( 0.01, 0.04, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 26.430, 8.903, -12.275) ( 26.431, 8.903, -12.275) ( 0.00, 0.00, 0.00) 177: electro ( 0.434, 0.681, 0.145) ( 0.434, 0.681, 0.145) ( 0.00, 0.00, 0.00) 177: 7 (-81.366, -64.293, -112.248) (-81.339, -64.266, -112.220) ( 0.03, 0.04, 0.02) 177: bond (-49.826, -55.720, -73.216) (-49.807, -55.701, -73.197) ( 0.04, 0.03, 0.03) 177: angle (-25.623, -7.932, -31.950) (-25.615, -7.925, -31.942) ( 0.03, 0.10, 0.03) 177: torsion ( -0.025, 0.016, 0.004) ( -0.025, 0.016, 0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.002, -0.680, -7.188) ( -6.002, -0.680, -7.188) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.023, 0.102) ( 0.110, 0.023, 0.102) ( 0.00, 0.00, 0.00) 177: 8 (-84.909, -97.294, -211.537) (-84.886, -97.258, -211.505) ( 0.03, 0.04, 0.02) 177: bond (-64.569, -159.993, -205.131) (-64.552, -159.963, -205.104) ( 0.03, 0.02, 0.01) 177: angle (-21.580, 8.756, 34.671) (-21.575, 8.761, 34.675) ( 0.02, 0.06, 0.01) 177: torsion ( 0.086, 52.261, -45.427) ( 0.086, 52.262, -45.427) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.392, 1.198, 4.044) ( 1.392, 1.198, 4.044) ( 0.01, 0.01, 0.00) 177: electro ( -0.238, 0.483, 0.307) ( -0.238, 0.483, 0.307) ( 0.00, 0.00, 0.00) 177: 9 ( 47.135, -20.490, -79.746) ( 47.138, -20.486, -79.727) ( 0.01, 0.02, 0.02) 177: bond ( 23.650, 25.473, -69.737) ( 23.653, 25.475, -69.719) ( 0.01, 0.01, 0.03) 177: angle ( 7.691, -29.676, -8.234) ( 7.692, -29.675, -8.234) ( 0.01, 0.00, 0.00) 177: torsion ( 10.115, -17.057, -2.801) ( 10.114, -17.057, -2.801) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) 177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) 177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) 177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) 177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) 177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.779, 5.337, 5.446) ( -3.778, 5.337, 5.446) ( 0.01, 0.00, 0.00) 177: electro ( 0.314, -3.023, -1.802) ( 0.314, -3.023, -1.802) ( 0.00, 0.00, 0.00) 177: 11 (-91.763, -3.754, 31.627) (-91.731, -3.718, 31.634) ( 0.04, 0.95, 0.02) 177: bond (-115.629, 31.876, 11.097) (-115.607, 31.903, 11.099) ( 0.02, 0.09, 0.02) 177: angle ( 40.424, -23.656, -4.616) ( 40.434, -23.649, -4.615) ( 0.02, 0.03, 0.02) 177: torsion ( -3.029, -18.365, 20.747) ( -3.029, -18.365, 20.751) ( 0.00, 0.00, 0.02) 177: oop ( 0.009, 0.135, -0.575) ( 0.009, 0.135, -0.575) ( 0.00, 0.00, 0.01) 177: vdw (-16.945, 5.217, 3.707) (-16.944, 5.217, 3.707) ( 0.00, 0.00, 0.00) 177: electro ( 3.407, 1.040, 1.267) ( 3.407, 1.040, 1.267) ( 0.00, 0.00, 0.00) 177: 12 (-16.917, 0.368, -2.780) (-16.880, 0.403, -2.771) ( 0.22, 1.29, 0.30) 177: bond ( -8.035, -13.185, -3.327) ( -8.007, -13.159, -3.325) ( 0.34, 0.20, 0.05) 177: angle ( 6.508, 32.172, 7.826) ( 6.518, 32.180, 7.827) ( 0.14, 0.03, 0.01) 177: torsion ( 0.011, 0.610, -2.907) ( 0.011, 0.610, -2.901) ( 0.00, 0.02, 0.19) 177: oop ( -0.005, 0.065, -0.288) ( -0.005, 0.066, -0.287) ( 0.00, 0.00, 0.02) 177: vdw (-15.584, -19.036, -3.769) (-15.584, -19.036, -3.769) ( 0.00, 0.00, 0.00) 177: electro ( 0.187, -0.259, -0.316) ( 0.187, -0.259, -0.316) ( 0.00, 0.00, 0.00) 177: 13 ( 11.270, -95.690, -41.525) ( 11.309, -95.656, -41.516) ( 0.34, 0.04, 0.02) 177: bond ( 28.466, 16.983, 3.015) ( 28.496, 17.006, 3.017) ( 0.11, 0.14, 0.06) 177: angle ( 3.964, -95.948, -24.764) ( 3.972, -95.938, -24.764) ( 0.19, 0.01, 0.00) 177: torsion ( -0.141, 1.849, -7.029) ( -0.141, 1.849, -7.023) ( 0.00, 0.02, 0.08) 177: oop ( -0.018, 0.196, -0.781) ( -0.018, 0.196, -0.780) ( 0.00, 0.00, 0.06) 177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00) 177: electro ( 0.669, -0.364, -0.121) ( 0.669, -0.364, -0.121) ( 0.00, 0.00, 0.00) 177: 14 (-140.188, 98.160, 73.920) (-140.150, 98.198, 73.928) ( 0.03, 0.04, 0.01) 177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01) 177: angle (-60.873, 53.130, 19.549) (-60.863, 53.140, 19.549) ( 0.02, 0.02, 0.00) 177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01) 177: oop ( 0.007, -0.075, 0.304) ( 0.007, -0.075, 0.304) ( 0.00, 0.00, 0.00) 177: vdw ( 6.636, -3.098, -8.519) ( 6.637, -3.098, -8.519) ( 0.01, 0.01, 0.00) 177: electro ( -2.809, 1.240, -1.070) ( -2.809, 1.240, -1.070) ( 0.00, 0.00, 0.00) 177: 15 (232.724, 225.345, 56.880) (232.765, 225.385, 56.890) ( 0.02, 0.02, 0.02) 177: bond (208.431, 186.218, 54.498) (208.462, 186.248, 54.502) ( 0.01, 0.02, 0.01) 177: angle ( 7.144, 16.209, 14.422) ( 7.154, 16.218, 14.423) ( 0.14, 0.06, 0.01) 177: torsion ( 0.685, 3.522, -15.763) ( 0.685, 3.523, -15.757) ( 0.01, 0.02, 0.03) 177: oop ( 0.010, 0.195, -0.759) ( 0.010, 0.195, -0.758) ( 0.00, 0.00, 0.00) 177: vdw ( 19.014, 18.420, 4.425) ( 19.014, 18.420, 4.425) ( 0.00, 0.00, 0.00) 177: electro ( -2.560, 0.781, 0.056) ( -2.560, 0.781, 0.056) ( 0.00, 0.00, 0.00) 177: 16 (-27.321, 38.880, -5.682) (-27.282, 38.914, -5.673) ( 0.14, 0.09, 0.16) 177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) 177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) 177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygj_rmc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygk_rrc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhj_r6c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_1mm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_p22.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi1_1tb.sdf 178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) 178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) 178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) 178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) 178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) 178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) 178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) 178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) 178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) 178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) 178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) 178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) 178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) 178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) 178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) 178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) 178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) 178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) 178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) 178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) 178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) 178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) 178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) 178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) 178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) 178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) 178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) 178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) 178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) 178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) 178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi3_ly2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yim_cm4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yin_cm3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yki_nfz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ykr_628.sdf 177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) 177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) 177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) 177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15) 177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00) 177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02) 177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00) 177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00) 177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02) 177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02) 177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02) 177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00) 177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00) 177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02) 177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02) 177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03) 177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00) 177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00) 177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01) 177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00) 177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01) 177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00) 177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00) 177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02) 177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01) 177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00) 177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00) 177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00) 177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01) 177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00) 177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01) 177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ymt_dr9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynd_sfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynh_suo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yni_sug.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynj_srn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yns_hpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yol_s03.sdf 177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) 177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) 177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) 177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00) 177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00) 177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00) 177: 24 (-67.290, -9.475, -27.056) (-67.249, -9.439, -27.047) ( 0.06, 0.38, 0.04) 177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06) 177: angle (-40.862, 34.218, -18.476) (-40.855, 34.229, -18.475) ( 0.02, 0.03, 0.01) 177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00) 177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00) 177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01) 177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00) 177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01) 177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00) 177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00) 177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02) 177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00) 177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01) 177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00) 177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00) 177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01) 177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00) 177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00) 177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00) 177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00) 177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02) 177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05) 177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01) 177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00) 177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) 177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) 177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1you_pfd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yow_p0e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yp9_uiz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yqy_915.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yrs_l47.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yry_msg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvf_ph7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvj_4st.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvm_tmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvx_ipc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvz_jpc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw2_pgj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw7_a41.sdf 177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) 177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.348, -10.851, -0.672) ( -3.348, -10.850, -0.672) ( 0.00, 0.00, 0.00) 177: electro ( 1.774, -1.636, 2.064) ( 1.774, -1.636, 2.064) ( 0.00, 0.00, 0.00) 177: 30 ( 28.568, 118.247, 2.614) ( 28.595, 118.276, 2.641) ( 0.10, 0.02, 1.02) 177: bond ( 26.025, 1.138, 9.660) ( 26.044, 1.157, 9.680) ( 0.07, 1.67, 0.20) 177: angle ( -2.031, 105.588, -8.649) ( -2.023, 105.597, -8.642) ( 0.39, 0.01, 0.08) 177: torsion ( -0.265, 0.055, 0.711) ( -0.265, 0.055, 0.711) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.833, 12.485, 0.837) ( 4.833, 12.485, 0.837) ( 0.00, 0.00, 0.00) 177: electro ( 0.006, -1.018, 0.054) ( 0.006, -1.018, 0.054) ( 0.00, 0.00, 0.00) 177: 31 (-118.008, -29.322, 76.846) (-117.980, -29.294, 76.872) ( 0.02, 0.09, 0.03) 177: bond (-60.072, 25.033, 41.153) (-60.053, 25.052, 41.171) ( 0.03, 0.07, 0.04) 177: angle (-57.334, -58.998, 31.573) (-57.325, -58.989, 31.580) ( 0.01, 0.01, 0.02) 177: torsion ( -0.243, 0.254, 1.067) ( -0.243, 0.254, 1.068) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.358, 4.364, 3.091) ( -0.358, 4.364, 3.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.002, 0.024, -0.038) ( -0.002, 0.024, -0.038) ( 0.00, 0.00, 0.00) 177: 32 ( 21.941, 96.497, -38.091) ( 21.968, 96.524, -38.065) ( 0.12, 0.03, 0.07) 177: bond ( 6.399, 78.046, -23.251) ( 6.418, 78.064, -23.233) ( 0.29, 0.02, 0.08) 177: angle ( 17.859, 16.298, -11.339) ( 17.867, 16.307, -11.331) ( 0.04, 0.05, 0.07) 177: torsion ( 0.103, 1.410, -0.517) ( 0.103, 1.410, -0.517) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.984, 0.260, -2.257) ( -1.984, 0.260, -2.257) ( 0.00, 0.00, 0.00) 177: electro ( -0.436, 0.483, -0.726) ( -0.436, 0.483, -0.726) ( 0.00, 0.00, 0.00) 177: 33 ( -0.203, -82.320, -65.334) ( -0.177, -82.294, -65.307) ( 0.54, 0.03, 0.04) 177: bond ( 0.483, -51.986, -43.271) ( 0.502, -51.967, -43.253) ( 0.92, 0.04, 0.04) 177: angle ( 0.825, -30.598, -10.208) ( 0.833, -30.590, -10.201) ( 0.59, 0.03, 0.07) 177: torsion ( 0.419, -0.019, 0.041) ( 0.420, -0.019, 0.041) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.518, 0.166, -11.482) ( -1.518, 0.166, -11.481) ( 0.00, 0.00, 0.00) 177: electro ( -0.414, 0.116, -0.413) ( -0.414, 0.116, -0.413) ( 0.00, 0.00, 0.00) 177: 34 ( 28.189, -56.951, -1.521) ( 28.193, -56.938, -1.518) ( 0.02, 0.02, 0.17) 177: bond ( 22.740, -62.102, 3.059) ( 22.742, -62.090, 3.059) ( 0.01, 0.02, 0.01) 177: angle ( 8.629, 2.796, -7.421) ( 8.631, 2.796, -7.419) ( 0.03, 0.01, 0.03) 177: torsion ( 0.979, 0.305, -1.082) ( 0.979, 0.305, -1.082) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.351, 1.650, 3.098) ( -4.351, 1.650, 3.098) ( 0.00, 0.00, 0.00) 177: electro ( 0.192, 0.402, 0.825) ( 0.192, 0.402, 0.825) ( 0.00, 0.00, 0.00) 177: 35 ( 23.961, 22.658, -58.454) ( 23.965, 22.662, -58.442) ( 0.01, 0.02, 0.02) 177: bond ( 15.695, 24.384, -60.652) ( 15.696, 24.386, -60.640) ( 0.01, 0.01, 0.02) 177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) 177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw8_a75.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw9_a84.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ywn_lif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxq_swi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxx_li7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yy4_4na.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yye_196.sdf 177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) 177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) 177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) 177: bond ( 65.790, -3.836, -9.623) ( 65.804, -3.836, -9.622) ( 0.02, 0.01, 0.01) 177: angle ( -0.500, 5.235, -5.508) ( -0.500, 5.237, -5.506) ( 0.00, 0.04, 0.04) 177: torsion ( -0.009, -0.753, 0.237) ( -0.009, -0.753, 0.237) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.878, 0.527, 4.101) ( -0.878, 0.527, 4.101) ( 0.00, 0.00, 0.00) 177: electro ( -0.499, 0.119, 1.034) ( -0.499, 0.119, 1.034) ( 0.00, 0.00, 0.00) 177: 37 ( -9.271, 60.648, -9.108) ( -9.268, 60.661, -9.105) ( 0.04, 0.02, 0.03) 177: bond (-17.431, 62.884, -7.653) (-17.430, 62.897, -7.652) ( 0.01, 0.02, 0.01) 177: angle ( 8.734, 1.467, -7.843) ( 8.736, 1.467, -7.841) ( 0.02, 0.01, 0.03) 177: torsion ( 1.973, 0.481, -0.542) ( 1.973, 0.481, -0.542) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.279, -4.010, 5.533) ( -2.279, -4.010, 5.533) ( 0.00, 0.00, 0.00) 177: electro ( -0.268, -0.174, 1.397) ( -0.268, -0.174, 1.397) ( 0.00, 0.00, 0.00) 177: 38 (-16.458, -18.347, 59.777) (-16.455, -18.343, 59.789) ( 0.02, 0.02, 0.02) 177: bond (-14.915, -23.631, 60.460) (-14.914, -23.629, 60.472) ( 0.01, 0.01, 0.02) 177: angle ( -6.543, 3.669, -0.179) ( -6.540, 3.671, -0.179) ( 0.04, 0.05, 0.01) 177: torsion ( 0.344, -0.544, -0.128) ( 0.344, -0.544, -0.128) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.903, 1.685, -0.006) ( 3.903, 1.685, -0.006) ( 0.00, 0.00, 0.00) 177: electro ( 0.753, 0.475, -0.371) ( 0.753, 0.475, -0.371) ( 0.00, 0.00, 0.00) 177: 39 (-25.095, 56.685, 3.665) (-25.091, 56.698, 3.668) ( 0.02, 0.02, 0.07) 177: bond (-22.755, 61.554, -3.326) (-22.753, 61.566, -3.326) ( 0.01, 0.02, 0.01) 177: angle ( -9.216, -3.000, 7.499) ( -9.213, -3.000, 7.501) ( 0.02, 0.01, 0.03) 177: torsion ( -0.769, -0.189, 1.757) ( -0.769, -0.189, 1.757) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.660, -1.802, -2.186) ( 6.660, -1.802, -2.186) ( 0.00, 0.00, 0.00) 177: electro ( 0.985, 0.123, -0.078) ( 0.985, 0.123, -0.078) ( 0.00, 0.00, 0.00) 177: 40 (-65.919, -0.873, 16.880) (-65.906, -0.870, 16.884) ( 0.02, 0.22, 0.02) 177: bond (-66.810, 3.375, 10.478) (-66.796, 3.376, 10.478) ( 0.02, 0.01, 0.01) 177: angle ( 1.413, -5.003, 10.616) ( 1.413, -5.001, 10.618) ( 0.01, 0.04, 0.02) 177: torsion ( -0.080, -0.246, -0.431) ( -0.080, -0.246, -0.431) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.119, -0.016, -3.644) ( -0.119, -0.016, -3.644) ( 0.00, 0.00, 0.00) 177: electro ( -0.323, 1.018, -0.138) ( -0.323, 1.018, -0.138) ( 0.00, 0.00, 0.00) 177: 41 ( 12.030, -60.568, 14.896) ( 12.034, -60.555, 14.899) ( 0.03, 0.02, 0.02) 177: bond ( 18.258, -63.191, 7.895) ( 18.259, -63.178, 7.896) ( 0.01, 0.02, 0.01) 177: angle ( -7.961, -0.960, 10.725) ( -7.959, -0.960, 10.727) ( 0.02, 0.02, 0.02) 177: torsion ( -0.871, -0.147, 0.836) ( -0.871, -0.147, 0.836) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) 177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyt_saz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyu_raz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yz3_ska.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yzx_gsf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z11_8mo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2l_1al.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2o_i4p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2p_i3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z3n_3na.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4j_u2p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4o_gl1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4q_d4m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4u_ph9.sdf 178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) 178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) 178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) 178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) 178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) 178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) 178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) 178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) 178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) 178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) 178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) 178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) 178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) 178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) 178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) 178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) 178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) 178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) 178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) 178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) 178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) 178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) 178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) 178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) 178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) 178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) 178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) 178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) 178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) 178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) 178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) 177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) 177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) 177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) 177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00) 177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00) 177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10) 177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01) 177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02) 177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00) 177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00) 177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02) 177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02) 177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01) 177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00) 177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00) 177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02) 177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01) 177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01) 177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09) 177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00) 177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00) 177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00) 177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02) 177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01) 177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00) 177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05) 177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00) 177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00) 177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00) 177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02) 177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01) 177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00) 177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03) 177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01) 177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00) 177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00) 177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) 177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) 177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4x_slt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z5m_li8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z62_iaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6j_py3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6l_dre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6p_194.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z71_l17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7j_t4a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7y_aa5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z89_62p.sdf 177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) 177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00) 177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02) 177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02) 177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00) 177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00) 177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00) 177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11) 177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01) 177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03) 177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00) 177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00) 177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01) 177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01) 177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01) 177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00) 177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00) 177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02) 177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02) 177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02) 177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00) 177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00) 177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01) 177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01) 177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02) 177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00) 177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00) 177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23) 177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01) 177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8n_1iq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8q_deb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z9g_rrt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zab_urd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zaf_789.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd2_nc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd3_nc4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd4_nc6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd5_nc7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdp_tio.sdf 177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) 177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) 177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) 177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00) 177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00) 177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02) 177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02) 177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00) 177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00) 177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01) 177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01) 177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02) 177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00) 177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00) 177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03) 177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01) 177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03) 177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00) 177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00) 177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05) 177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01) 177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09) 177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00) 177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00) 177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02) 177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01) 177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17) 177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00) 177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) 177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) 177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdt_pef.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdu_p3a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zed_pnp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeh_crs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeo_c01.sdf 177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) 177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00) 177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00) 177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23) 177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01) 177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03) 177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00) 177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00) 177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04) 177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01) 177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02) 177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00) 177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00) 177: ok 36 # gradients 177: ok 37 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32) 177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03) 177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00) 177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00) 177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03) 177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00) 177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03) 177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09) 177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00) 177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00) 177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00) 177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00) 177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21) 177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30) 177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01) 177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00) 177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00) 177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02) 177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00) 177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00) 177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00) 177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00) 177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04) 177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02) 177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05) 177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00) 177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00) 177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01) 177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00) 177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00) 177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00) 177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00) 177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01) 177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00) 177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00) 177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00) 177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02) 177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00) 177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00) 177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00) 177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99) 177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) 177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) 177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) 177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92) 177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21) 177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00) 177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00) 177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00) 177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00) 177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01) 177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) 177: ok 38 # gradients 177: 1..38 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zfk_nr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg3_2hi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg7_p20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg8_l98.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg9_l06.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zga_hmk.sdf 205/229 Test #177: test_ffgaff_1 .................... Passed 9.97 sec test 225 Start 225: pybindtest_example 225: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" 225: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 225: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgb_a1e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgc_a2e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgi_382.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgj_p1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgv_501.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh0_nal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh6_4af.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zha_r5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zht_hcr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zi5_dr3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zj3_dr2.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) 178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) 178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) 178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) 178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) 178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) 178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) 178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) 178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) 178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) 178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) 178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) 178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) 178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) 178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) 178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) 178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) 178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) 178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) 178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) 178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) 178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) 178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) 178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) 178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) 178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) 178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) 178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) 178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) 178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zjp_dr4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_dqb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_grf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znd_pe9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zne_he2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zng_he4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znh_oc9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znk_f09.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znl_de1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zo9_epm.sdf 225: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoe_k25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zog_k37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoh_k44.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zot_ema.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zp5_2ni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpd_dpx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpl_mag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zq5_e04.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zr8_ajm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrb_062.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrk_367.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zs0_ein.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsj_709.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsk_421.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ztq_033.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zua_tol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zuc_t98.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zvx_fin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zwh_rde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxc_ih6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxv_mfm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyq_dad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zys_199.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyx_lcf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz2_b11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz3_3yp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a0c_ck9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a2r_gsn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a31_pg3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3c_pnx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3x_cpk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3y_cpj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4r_bnh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4z_bym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5b_8hg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5c_8da.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5u_qyt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7p_3il.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7q_cfb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a85_hoc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8h_4nh.sdf 178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) 178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) 178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) 178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) 178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) 178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) 178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) 178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) 178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) 178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) 178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) 178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) 178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) 178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) 178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) 178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) 178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) 178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) 178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) 178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) 178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) 178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) 178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) 178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) 178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) 178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) 178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) 178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) 178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) 178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) 178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8u_dr5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9w_ga9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9y_26a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa2_as4.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) 178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) 178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) 178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) 178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) 178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) 178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) 178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) 178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) 178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) 178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) 178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) 178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) 178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) 178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) 178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) 178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) 178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) 178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) 178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) 178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) 178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) 178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) 178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) 178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) 178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) 178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) 178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) 178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) 178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa3_ap0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aaq_aup.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab2_snl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab6_gsm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab8_mtp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abi_1ca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abj_cbc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2acl_l05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ada_hpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2adu_r20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aei_03r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2af9_dao.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afu_bgt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afx_1bn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_ch5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_lp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag6_4bf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agd_udh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agv_bhq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agw_tss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ahg_ucd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai1_p1g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai2_p1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai3_p2g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai8_sb7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aia_sb8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aie_sb9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aio_mx1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2air_al0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aix_u1k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aj8_sc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2akw_200.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2al5_fwd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2alw_mnm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2amb_17h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an3_ctl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an4_otr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an5_ttl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ank_n12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anm_cdo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ano_817.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anq_c1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aob_s1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aot_2pm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aou_cqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_4di.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_c2m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aow_tha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aq7_tl5.sdf 178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) 178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) 178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) 178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) 178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) 178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) 178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) 178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) 178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) 178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) 178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) 178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) 178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) 178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) 178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) 178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) 178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) 178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) 178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) 178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) 178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) 178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) 178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) 178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) 178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) 178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) 178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) 178: ok 22 # gradients 178: ok 23 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) 178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aqb_tl6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asm_rga.sdf 178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) 178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) 178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) 178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) 178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) 178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) 178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) 178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) 178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) 178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) 178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) 178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) 178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) 178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) 178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) 178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) 178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) 178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) 178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) 178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) 178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) 178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) 178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) 178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) 178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) 178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) 178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) 178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) 178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) 178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) 178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) 178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) 178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) 178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) 178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) 178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) 178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) 178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) 178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) 178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) 178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) 178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) 178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) 178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) 178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) 178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) 178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) 178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) 178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) 178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) 178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) 178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) 178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) 178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) 178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) 178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) 178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) 178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) 178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) 178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) 178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) 178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) 178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) 178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) 178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) 178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) 178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) 178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) 178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) 178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) 178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) 178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) 178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) 178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) 178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) 178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) 178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) 178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) 178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) 178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) 178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) 178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) 178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) 178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) 178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) 178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) 178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) 178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) 178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) 178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) 178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) 178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) 178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) 178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) 178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) 178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) 178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) 178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) 178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) 178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) 178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) 178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aso_spx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asp_rgc.sdf 178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) 178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) 178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) 178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) 178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) 178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) 178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) 178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) 178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) 178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) 178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) 178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) 178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) 178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) 178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) 178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) 178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) 178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) 178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) 178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) 178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) 178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) 178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) 178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) 178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) 178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) 178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) 178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) 178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) 178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) 178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) 178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) 178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) 178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) 178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) 178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) 178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) 178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) 178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) 178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) 178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) 178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) 178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) 178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) 178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) 178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) 178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) 178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) 178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) 178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) 178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) 178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) 178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) 178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) 178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) 178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) 178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) 178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) 178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) 178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) 178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) 178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) 178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) 178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) 178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) 178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) 178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) 178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) 178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) 178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) 178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) 178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) 178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) 178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) 178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) 178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) 178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) 178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) 178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) 178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) 178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) 178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) 178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) 178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) 178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) 178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) 178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) 178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 24 # gradients 178: ok 25 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) 178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) 178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) 178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) 178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) 178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) 178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) 178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) 178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) 178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) 178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) 178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) 178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) 178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ath_3ea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ati_ihu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ato_myq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2awh_vca.sdf 178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) 178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) 178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) 178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) 178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) 178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) 178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) 178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) 178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) 178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) 178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) 178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) 178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) 178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) 178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) 178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) 178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) 178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) 178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) 178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) 178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) 178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) 178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) 178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) 178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) 178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) 178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) 178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) 178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) 178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) 178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) 178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) 178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) 178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) 178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) 178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) 178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) 178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) 178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) 178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) 178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) 178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) 178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) 178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) 178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) 178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) 178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) 178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) 178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) 178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) 178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) 178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) 178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) 178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) 178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) 178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) 178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) 178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) 178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) 178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) 178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) 178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) 178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) 178: angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01) 178: torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00) 178: vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 96.583, -100.565, -112.965) ( 96.632, -100.532, -112.872) ( 0.05, 0.03, 0.08) 178: bond ( 89.102, -72.229, -82.360) ( 89.141, -72.204, -82.278) ( 0.04, 0.03, 0.10) 178: angle ( 6.652, -35.001, -29.477) ( 6.660, -34.996, -29.466) ( 0.12, 0.02, 0.04) 178: torsion ( -3.870, -4.736, -0.148) ( -3.869, -4.735, -0.147) ( 0.03, 0.03, 0.00) 178: vdw ( 4.700, 11.402, -0.981) ( 4.700, 11.402, -0.981) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-96.914, -186.470, -88.497) (-96.882, -186.398, -88.448) ( 0.03, 0.04, 0.06) 178: bond (-78.790, -177.103, -33.032) (-78.764, -177.044, -32.992) ( 0.03, 0.03, 0.12) 178: angle (-37.779, -5.578, -57.772) (-37.775, -5.566, -57.764) ( 0.01, 0.22, 0.01) 178: torsion ( 3.007, -1.147, -2.059) ( 3.009, -1.147, -2.058) ( 0.05, 0.02, 0.03) 178: vdw ( 16.394, -2.558, 3.543) ( 16.395, -2.558, 3.543) ( 0.00, 0.01, 0.00) 178: electro ( 0.254, -0.083, 0.823) ( 0.254, -0.083, 0.823) ( 0.00, 0.00, 0.00) 178: 21 ( 18.115, -22.004, 18.288) ( 18.119, -22.001, 18.316) ( 0.02, 0.02, 0.15) 178: bond ( 2.140, 2.802, 20.123) ( 2.140, 2.803, 20.150) ( 0.01, 0.02, 0.13) 178: angle ( 15.176, -39.573, 3.891) ( 15.179, -39.570, 3.891) ( 0.02, 0.01, 0.00) 178: torsion ( 0.307, -0.893, 0.092) ( 0.307, -0.893, 0.092) ( 0.00, 0.01, 0.00) 178: vdw ( 0.491, 15.659, -5.817) ( 0.492, 15.659, -5.817) ( 0.04, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-42.548, 36.110, 101.283) (-42.494, 36.142, 101.373) ( 0.13, 0.09, 0.09) 178: bond (-23.994, 20.120, 152.420) (-23.949, 20.145, 152.498) ( 0.19, 0.13, 0.05) 178: angle (-15.950, 11.852, -46.633) (-15.942, 11.857, -46.621) ( 0.05, 0.04, 0.03) 178: torsion ( 1.770, 2.186, -0.008) ( 1.771, 2.188, -0.008) ( 0.06, 0.09, 0.00) 178: vdw ( -4.798, 2.484, -4.355) ( -4.798, 2.484, -4.355) ( 0.00, 0.00, 0.00) 178: electro ( 0.424, -0.532, -0.141) ( 0.424, -0.532, -0.141) ( 0.00, 0.00, 0.00) 178: 23 (-43.446, 32.619, -30.428) (-43.381, 32.658, -30.357) ( 0.15, 0.12, 0.24) 178: bond (-51.035, 39.009, -46.081) (-50.979, 39.040, -46.022) ( 0.11, 0.08, 0.13) 178: angle ( 8.095, -5.547, 21.069) ( 8.103, -5.543, 21.081) ( 0.10, 0.08, 0.06) 178: torsion ( -0.540, -0.735, 0.027) ( -0.538, -0.733, 0.027) ( 0.06, 0.15, 0.00) 178: vdw ( -0.067, -0.023, -5.994) ( -0.067, -0.023, -5.994) ( 0.00, 0.00, 0.00) 178: electro ( 0.101, -0.083, 0.550) ( 0.101, -0.083, 0.550) ( 0.00, 0.00, 0.00) 178: 24 ( 43.655, -32.377, -0.397) ( 43.704, -32.347, -0.301) ( 0.11, 0.09, 3.82) 178: bond ( 53.195, -40.302, 1.077) ( 53.234, -40.280, 1.160) ( 0.07, 0.06, 7.75) 178: angle (-12.815, 9.925, 0.448) (-12.807, 9.930, 0.461) ( 0.06, 0.05, 0.56) 178: torsion ( 0.338, 0.422, 0.009) ( 0.339, 0.424, 0.009) ( 0.04, 0.09, 0.00) 178: vdw ( 3.486, -2.810, -1.722) ( 3.486, -2.810, -1.722) ( 0.00, 0.00, 0.00) 178: electro ( -0.549, 0.389, -0.208) ( -0.549, 0.389, -0.208) ( 0.00, 0.00, 0.00) 178: 25 (-32.886, 25.469, 21.497) (-32.834, 25.503, 21.587) ( 0.16, 0.13, 0.42) 178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) 178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) 178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) 178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) 178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) 178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) 178: bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03) 178: angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02) 178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) 178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) 178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) 178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) 178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) 178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) 178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) 178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) 178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) 178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) 178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) 178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) 178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) 178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) 178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) 178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) 178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) 178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) 178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) 178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) 178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) 178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) 178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) 178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) 178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) 178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) 178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) 178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) 178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) 178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) 178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) 178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) 178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) 178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) 178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) 178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) 178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) 178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) 178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) 178: vdw ( 3.258, 7.764, -3.454) ( 3.258, 7.764, -3.454) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 10.585, 0.388, 17.616) ( 10.635, 0.436, 17.664) ( 0.47, 1.87, 0.28) 178: bond ( -0.500, -12.373, 9.898) ( -0.463, -12.338, 9.934) ( 1.85, 0.29, 0.36) 178: angle ( 9.648, 15.499, 18.299) ( 9.659, 15.512, 18.311) ( 0.12, 0.08, 0.07) 178: torsion ( 4.643, -2.560, -5.629) ( 4.644, -2.560, -5.628) ( 0.02, 0.00, 0.01) 178: vdw ( -3.206, -0.178, -4.952) ( -3.206, -0.178, -4.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 (-15.954, -1.580, -30.115) (-15.945, -1.577, -30.093) ( 0.06, 0.20, 0.07) 178: bond (-16.793, -0.896, -30.319) (-16.787, -0.897, -30.298) ( 0.04, 0.01, 0.07) 178: angle ( 1.413, -0.380, -0.775) ( 1.417, -0.376, -0.774) ( 0.22, 0.12, 0.08) 178: torsion ( -0.703, 0.187, 0.384) ( -0.703, 0.187, 0.384) ( 0.01, 0.00, 0.00) 178: vdw ( 0.129, -0.491, 0.595) ( 0.129, -0.491, 0.595) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( 3.892, 26.603, 30.203) ( 3.901, 26.617, 30.215) ( 0.24, 0.05, 0.04) 178: bond (-14.715, 20.399, 18.854) (-14.709, 20.410, 18.864) ( 0.04, 0.06, 0.05) 178: angle ( 19.840, 2.318, 12.960) ( 19.843, 2.320, 12.962) ( 0.02, 0.08, 0.02) 178: torsion ( 1.928, 0.401, 1.070) ( 1.929, 0.401, 1.070) ( 0.01, 0.00, 0.01) 178: vdw ( -3.162, 3.486, -2.682) ( -3.162, 3.486, -2.682) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 ( 35.452, 17.308, 10.249) ( 35.477, 17.313, 10.254) ( 0.07, 0.03, 0.05) 178: bond ( 32.455, 9.782, -5.786) ( 32.479, 9.784, -5.785) ( 0.08, 0.02, 0.01) 178: angle ( 2.700, 4.121, 22.134) ( 2.701, 4.125, 22.137) ( 0.01, 0.08, 0.02) 178: torsion ( 0.010, 0.083, 0.194) ( 0.010, 0.083, 0.194) ( 0.00, 0.00, 0.00) 178: vdw ( 0.287, 3.322, -6.292) ( 0.287, 3.322, -6.292) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 26 # gradients 178: ok 27 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) 178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) 178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) 178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) 178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) 178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) 178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) 178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) 178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) 178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) 178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) 178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) 178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) 178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) 178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) 178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) 178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) 178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) 178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) 178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) 178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) 178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) 178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) 178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) 178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) 178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) 178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) 178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) 178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) 178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) 178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) 178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) 178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) 178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) 178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) 178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) 178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) 178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) 178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) 178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) 178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) 178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) 178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) 178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) 178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) 178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) 178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) 178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) 178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) 178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) 178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) 178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) 178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) 178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) 178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) 178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) 178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) 178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) 178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) 178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) 178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) 178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) 178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) 178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) 178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) 178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) 178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) 178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) 178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) 178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) 178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) 178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) 178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) 178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) 178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) 178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) 178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) 178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) 178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) 178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) 178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) 178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) 178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) 178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) 178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) 178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) 178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) 178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) 178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) 178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) 178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) 178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) 178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) 178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) 178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) 178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) 178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) 178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) 178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) 178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) 178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) 178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) 178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) 178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) 178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) 178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) 178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) 178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) 178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) 178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) 178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) 178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) 178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) 178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) 178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) 178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) 178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) 178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) 178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) 178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) 178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) 178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) 178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) 178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) 178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) 178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) 178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) 178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) 178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) 178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) 178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) 178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) 178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) 178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) 178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) 178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) 178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) 178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) 178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) 178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) 178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) 178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) 178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) 178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) 178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) 178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) 178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) 178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) 178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) 178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) 178: ok 28 # gradients 178: ok 29 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) 178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) 178: angle (-359.908, -649.896, -38.074) (-359.897, -649.884, -38.062) ( 0.00, 0.00, 0.03) 178: torsion ( 2.101, -1.457, 2.833) ( 2.101, -1.457, 2.833) ( 0.02, 0.02, 0.02) 178: vdw ( -2.395, -3.392, -2.820) ( -2.395, -3.392, -2.820) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-150.289, 75.914, 142.318) (-150.239, 75.954, 142.365) ( 0.03, 0.05, 0.03) 178: bond ( 9.834, 50.544, -146.894) ( 9.875, 50.571, -146.855) ( 0.41, 0.05, 0.03) 178: angle (-153.746, 27.483, 293.328) (-153.736, 27.495, 293.336) ( 0.01, 0.04, 0.00) 178: torsion ( -6.223, -2.600, -3.652) ( -6.222, -2.599, -3.651) ( 0.01, 0.03, 0.02) 178: vdw ( -0.155, 0.487, -0.464) ( -0.155, 0.487, -0.464) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (118.446, 171.114, -465.743) (118.500, 171.156, -465.699) ( 0.04, 0.02, 0.01) 178: bond (-19.118, 50.713, -154.500) (-19.073, 50.747, -154.471) ( 0.24, 0.07, 0.02) 178: angle (137.091, 91.897, -324.372) (137.099, 91.904, -324.357) ( 0.01, 0.01, 0.00) 178: torsion ( -0.601, 28.940, 16.482) ( -0.601, 28.940, 16.483) ( 0.00, 0.00, 0.00) 178: vdw ( 1.074, -0.436, -3.354) ( 1.074, -0.436, -3.354) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-86.609, 439.014, 711.149) (-86.565, 439.062, 711.205) ( 0.05, 0.01, 0.01) 178: bond (-32.932, 73.361, 171.694) (-32.901, 73.397, 171.737) ( 0.09, 0.05, 0.03) 178: angle (-54.988, 361.477, 537.547) (-54.976, 361.488, 537.560) ( 0.02, 0.00, 0.00) 178: torsion ( 0.844, 1.591, -0.716) ( 0.845, 1.592, -0.716) ( 0.04, 0.03, 0.01) 178: vdw ( 0.467, 2.585, 2.624) ( 0.467, 2.585, 2.624) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -7.567, -638.470, 59.542) ( -7.494, -638.410, 59.578) ( 0.97, 0.01, 0.06) 178: bond (236.905, -169.810, 6.565) (236.972, -169.758, 6.592) ( 0.03, 0.03, 0.41) 178: angle (-212.896, -410.032, 140.931) (-212.889, -410.024, 140.940) ( 0.00, 0.00, 0.01) 178: torsion (-26.430, -66.832, -87.390) (-26.430, -66.832, -87.390) ( 0.00, 0.00, 0.00) 178: vdw ( -5.147, 8.205, -0.565) ( -5.147, 8.205, -0.565) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (228.653, 260.133, 44.807) (228.739, 260.195, 44.834) ( 0.04, 0.02, 0.06) 178: bond (-54.553, -97.251, 136.985) (-54.476, -97.200, 137.006) ( 0.14, 0.05, 0.02) 178: angle (241.657, 321.716, -125.937) (241.665, 321.726, -125.930) ( 0.00, 0.00, 0.00) 178: torsion ( 33.723, 32.553, 36.486) ( 33.724, 32.554, 36.486) ( 0.00, 0.00, 0.00) 178: vdw ( 8.350, 3.286, -3.257) ( 8.350, 3.286, -3.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.524, -0.171, 0.530) ( -0.524, -0.171, 0.530) ( 0.00, 0.00, 0.00) 178: 7 (-587.438, -143.305, 11.645) (-587.363, -143.225, 11.664) ( 0.01, 0.06, 0.17) 178: bond (-298.842, -73.718, 17.820) (-298.773, -73.651, 17.834) ( 0.02, 0.09, 0.08) 178: angle (-258.526, -67.862, -17.538) (-258.520, -67.851, -17.531) ( 0.00, 0.02, 0.04) 178: torsion (-39.427, -2.663, 13.927) (-39.427, -2.663, 13.926) ( 0.00, 0.00, 0.01) 178: vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00) 178: electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00) 178: 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01) 178: bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03) 178: angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00) 178: torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02) 178: vdw ( 3.991, -7.321, 1.976) ( 3.991, -7.320, 1.976) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (360.867, 242.908, -676.023) (360.927, 242.947, -675.950) ( 0.02, 0.02, 0.01) 178: bond (152.916, 8.014, -198.640) (152.966, 8.044, -198.571) ( 0.03, 0.37, 0.03) 178: angle (227.853, 245.387, -443.490) (227.864, 245.396, -443.485) ( 0.00, 0.00, 0.00) 178: torsion (-13.958, -16.520, -43.857) (-13.958, -16.521, -43.857) ( 0.00, 0.00, 0.00) 178: vdw ( -5.702, 5.042, 10.533) ( -5.702, 5.042, 10.533) ( 0.00, 0.01, 0.00) 178: electro ( -0.242, 0.986, -0.569) ( -0.242, 0.986, -0.569) ( 0.00, 0.00, 0.00) 178: 10 (-111.605, -180.030, 561.474) (-111.548, -179.947, 561.506) ( 0.05, 0.05, 0.01) 178: bond ( 67.468, 54.576, -12.563) ( 67.512, 54.651, -12.535) ( 0.07, 0.14, 0.22) 178: angle (-184.159, -249.578, 505.421) (-184.147, -249.570, 505.426) ( 0.01, 0.00, 0.00) 178: torsion ( 13.823, 16.842, 62.209) ( 13.823, 16.842, 62.209) ( 0.00, 0.00, 0.00) 178: vdw ( -9.154, -2.355, 6.685) ( -9.154, -2.355, 6.685) ( 0.00, 0.00, 0.00) 178: electro ( 0.418, 0.486, -0.279) ( 0.418, 0.486, -0.279) ( 0.00, 0.00, 0.00) 178: 11 ( 38.790, -27.584, -102.068) ( 38.833, -27.533, -102.027) ( 0.11, 0.18, 0.04) 178: bond (-120.065, -106.033, 79.009) (-120.030, -105.994, 79.042) ( 0.03, 0.04, 0.04) 178: angle (150.692, 64.751, -222.033) (150.700, 64.762, -222.025) ( 0.01, 0.02, 0.00) 178: torsion ( 7.707, 14.295, 42.537) ( 7.708, 14.295, 42.537) ( 0.00, 0.00, 0.00) 178: vdw ( 0.455, -0.597, -1.581) ( 0.455, -0.597, -1.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (315.995, -171.132, -664.068) (316.042, -171.087, -664.013) ( 0.01, 0.03, 0.01) 178: bond ( 87.522, -58.387, -171.625) ( 87.557, -58.353, -171.583) ( 0.04, 0.06, 0.02) 178: angle (229.808, -113.542, -492.188) (229.819, -113.531, -492.175) ( 0.00, 0.01, 0.00) 178: torsion ( -0.960, 0.838, -0.805) ( -0.960, 0.839, -0.805) ( 0.04, 0.04, 0.01) 178: vdw ( -0.375, -0.042, 0.550) ( -0.375, -0.042, 0.550) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (222.439, -937.863, 264.573) (222.468, -937.828, 264.632) ( 0.01, 0.00, 0.02) 178: bond (-46.368, -89.865, 59.959) (-46.335, -89.841, 60.025) ( 0.07, 0.03, 0.11) 178: angle (258.667, -818.948, 227.732) (258.669, -818.936, 227.731) ( 0.00, 0.00, 0.00) 178: torsion ( 9.754, -28.354, -26.126) ( 9.749, -28.354, -26.131) ( 0.06, 0.00, 0.02) 178: vdw ( 0.300, 0.067, 3.587) ( 0.300, 0.067, 3.587) ( 0.00, 0.00, 0.00) 178: electro ( 0.085, -0.764, -0.579) ( 0.085, -0.764, -0.579) ( 0.00, 0.00, 0.00) 178: 14 (-757.574, 461.942, 328.683) (-757.618, 461.994, 328.644) ( 0.01, 0.01, 0.01) 178: bond ( 0.586, -45.719, 2.500) ( 0.597, -45.671, 2.514) ( 0.66, 0.11, 0.57) 178: angle (-779.027, 502.723, 295.552) (-779.044, 502.728, 295.532) ( 0.00, 0.00, 0.01) 178: torsion ( 18.184, 6.220, 25.946) ( 18.147, 6.220, 25.912) ( 0.20, 0.00, 0.13) 178: vdw ( 2.459, -1.220, 3.406) ( 2.459, -1.220, 3.406) ( 0.00, 0.00, 0.00) 178: electro ( 0.223, -0.062, 1.279) ( 0.223, -0.062, 1.279) ( 0.00, 0.00, 0.00) 178: 15 ( 96.111, 521.505, -194.221) ( 96.129, 521.512, -194.178) ( 0.02, 0.00, 0.02) 178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) 178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) 178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) 178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) 178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) 178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) 178: bond ( 69.487, -11.705, -1.559) ( 69.514, -11.704, -1.559) ( 0.04, 0.01, 0.02) 178: angle ( 43.423, 262.571, -35.069) ( 43.423, 262.575, -35.066) ( 0.00, 0.00, 0.01) 178: torsion ( 0.063, 0.120, 1.925) ( 0.063, 0.120, 1.925) ( 0.00, 0.00, 0.01) 178: vdw ( -3.393, -4.580, -0.761) ( -3.393, -4.579, -0.761) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (174.960, 176.025, -89.335) (174.964, 176.039, -89.318) ( 0.00, 0.01, 0.02) 178: bond ( 0.067, 39.118, 41.485) ( 0.067, 39.131, 41.500) ( 0.00, 0.03, 0.04) 178: angle (176.327, 138.802, -131.168) (176.330, 138.803, -131.165) ( 0.00, 0.00, 0.00) 178: torsion ( -0.772, 0.580, -0.545) ( -0.772, 0.580, -0.545) ( 0.01, 0.00, 0.00) 178: vdw ( -0.661, -2.475, 0.894) ( -0.661, -2.474, 0.894) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (251.139, 191.328, 100.736) (251.143, 191.342, 100.754) ( 0.00, 0.01, 0.02) 178: bond ( 2.181, 42.689, -46.478) ( 2.182, 42.701, -46.463) ( 0.01, 0.03, 0.03) 178: angle (253.610, 151.426, 151.075) (253.614, 151.427, 151.078) ( 0.00, 0.00, 0.00) 178: torsion ( 1.057, -0.932, -0.807) ( 1.057, -0.932, -0.807) ( 0.01, 0.01, 0.00) 178: vdw ( -5.709, -1.855, -3.054) ( -5.709, -1.855, -3.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02) 178: bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03) 178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) 178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) 178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) 178: bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03) 178: angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01) 178: torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00) 178: vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01) 178: bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01) 178: angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00) 178: torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00) 178: vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00) 178: bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02) 178: angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00) 178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) 178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) 178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) 178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) 178: torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00) 178: vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00) 178: bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) 178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) 178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) 178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) 178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) 178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) 178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) 178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) 178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) 178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) 178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) 178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) 178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) 178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) 178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) 178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) 178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) 178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) 178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) 178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) 178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) 178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) 178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) 178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) 178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) 178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) 178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) 178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) 178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) 178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) 178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) 178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) 178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) 178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) 178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) 178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) 178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) 178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) 178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) 178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) 178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) 178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) 178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) 178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) 178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) 178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) 178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) 178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) 178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) 178: ok 30 # gradients 178: ok 31 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) 178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) 178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) 178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) 178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) 178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) 178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) 178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) 178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) 178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) 178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) 178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) 178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) 178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) 178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) 178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) 178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) 178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) 178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) 178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) 178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) 178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) 178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) 178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) 178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) 178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) 178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) 178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) 178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) 178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) 178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) 178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) 178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) 178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) 178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) 178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) 178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) 178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) 178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) 178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) 178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) 178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) 178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) 178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) 178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) 178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) 178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) 178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) 178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) 178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) 178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) 178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) 178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) 178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) 178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) 178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) 178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) 178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) 178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) 178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) 178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) 178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) 178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) 178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) 178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) 178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) 178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) 178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) 178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) 178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) 178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) 178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) 178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) 178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) 178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) 178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) 178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) 178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) 178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) 178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) 178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) 178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) 178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) 178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) 178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax7_fhm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax9_bhm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay1_ahc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay2_cxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay3_mpp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay4_ppt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay6_3ib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay7_clt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay8_4tb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay9_5pv.sdf 178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) 178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) 178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) 178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) 178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) 178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) 178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) 178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) 178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) 178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) 178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) 178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) 178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) 178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) 178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) 178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) 178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) 178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) 178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) 178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) 178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) 178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) 178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) 178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) 178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) 178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) 178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) 178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) 178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) 178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) 178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) 178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) 178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) 178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) 178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayp_43a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayw_ono.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2az5_307.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azr_982.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azz_tch.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) 178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) 178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) 178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) 178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) 178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) 178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) 178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) 178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) 178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) 178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) 178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) 178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) 178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) 178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) 178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) 178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) 178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) 178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) 178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) 178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) 178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) 178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) 178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) 178: ok 32 # gradients 178: ok 33 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) 178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) 178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) 178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) 178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) 178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) 178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) 178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) 178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) 178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) 178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) 178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) 178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) 178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) 178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) 178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) 178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) 178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) 178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) 178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) 178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) 178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) 178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) 178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) 178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) 178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) 178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) 178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) 178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) 178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) 178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) 178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) 178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) 178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) 178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) 178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) 178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) 178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) 178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b00_gch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b03_tud.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b07_598.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0m_201.sdf 178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) 178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) 178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) 178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) 178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) 178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) 178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) 178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) 178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) 178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) 178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) 178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) 178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) 178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) 178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) 178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) 178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) 178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) 178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) 178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) 178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) 178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) 178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) 178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) 178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) 178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) 178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) 178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) 178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) 178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) 178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) 178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) 178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) 178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) 178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) 178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) 178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) 178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) 178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) 178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) 178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) 178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) 178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) 178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) 178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) 178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) 178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) 178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) 178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) 178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) 178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) 178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) 178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) 178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) 178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) 178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) 178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) 178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) 178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) 178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) 178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) 178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) 178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) 178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) 178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) 178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) 178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) 178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0q_nmy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1g_13a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1i_93a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1p_aiz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b37_8ps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b4b_b33.sdf 178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) 178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) 178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) 178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) 178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) 178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) 178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) 178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) 178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) 178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 34 # gradients 178: ok 35 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) 178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) 178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) 178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) 178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) 178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) 178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) 178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) 178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) 178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) 178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) 178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) 178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) 178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) 178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) 178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) 178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b52_d42.sdf 178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) 178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) 178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) 178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) 178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) 178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) 178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) 178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) 178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) 178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) 178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) 178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) 178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) 178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) 178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) 178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) 178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) 178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) 178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) 178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) 178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) 178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) 178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) 178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) 178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) 178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) 178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) 178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) 178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) 178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) 178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) 178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) 178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) 178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) 178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) 178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) 178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) 178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) 178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) 178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) 178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) 178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) 178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) 178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) 178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) 178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) 178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) 178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) 178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) 178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) 178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) 178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) 178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) 178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) 178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) 178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) 178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) 178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) 178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) 178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) 178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) 178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) 178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) 178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) 178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) 178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) 178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) 178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) 178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) 178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) 178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) 178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) 178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) 178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) 178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) 178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) 178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) 178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) 178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) 178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) 178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) 178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) 178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) 178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) 178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) 178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) 178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) 178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) 178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) 178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) 178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) 178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) 178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) 178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) 178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) 178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) 178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) 178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b53_d23.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b54_d05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b55_d31.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b6a_t50.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b77_3ca.sdf 178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) 178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) 178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) 178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) 178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) 178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) 178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) 178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) 178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) 178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) 178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) 178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) 178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) 178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) 178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) 178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) 178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) 178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) 178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) 178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) 178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) 178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) 178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) 178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) 178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) 178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) 178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) 178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) 178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) 178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) 178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7d_c1b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7p_pht.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b8o_0gj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b99_rdl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2baj_1pp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bal_pqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ban_357.sdf 178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) 178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) 178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) 178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) 178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) 178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) 178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) 178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) 178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) 178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) 178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) 178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) 178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) 178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) 178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) 178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) 178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) 178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) 178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) 178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) 178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) 178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) 178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) 178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) 178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) 178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) 178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) 178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) 178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) 178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) 178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) 178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) 178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) 178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) 178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) 178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) 178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) 178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) 178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) 178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) 178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) 178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) 178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) 178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) 178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) 178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) 178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) 178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) 178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) 178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) 178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) 178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) 178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) 178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) 178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) 178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) 178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) 178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) 178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) 178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) 178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) 178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) 178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) 178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bb7_qms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bbf_344.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdf_24a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdj_het.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdm_tmi.sdf 178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) 178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) 178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) 178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) 178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) 178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) 178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) 178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) 178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) 178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) 178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) 178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) 178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) 178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) 178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) 178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) 178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) 178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) 178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) 178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) 178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) 178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) 178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) 178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) 178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) 178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdy_unb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2be2_r22.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bed_736.sdf 178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) 178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) 178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) 178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) 178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) 178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) 178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) 178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) 178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) 178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) 178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) 178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) 178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) 178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) 178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) 178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) 178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) 178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) 178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) 178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) 178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) 178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) 178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) 178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) 178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) 178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) 178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) 178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) 178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 36 # gradients 178: 1..36 206/229 Test #178: test_ffghemical_1 ................ Passed 11.75 sec test 226 Start 226: pybindtest_obconv_writers 226: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" 226: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 226: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bel_cbo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bet_dez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bev_thy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bew_thw.sdf 226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bfc_tzd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bgd_t1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bge_t2d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhh_ryu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_c10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_sft.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhj_fc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhw_lux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2biw_3on.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bjm_anf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bju_ih4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bkt_rpf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bl2_umq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2blc_cp7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bm2_pm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmc_mpy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmg_i1h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bml_xed.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bok_784.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq6_iib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq7_iid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqv_a1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqw_iie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br1_pfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br6_hsl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brb_pfq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bre_kj2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brg_dfy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brh_dfw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brm_dfz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brn_df1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bro_df2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brp_sie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bsm_bsm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt0_ct5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt4_ca2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu2_tf1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu6_tf2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu7_tf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu9_hfv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bua_007.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bub_fpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buc_008.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buw_phb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bv7_gm3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvd_isx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bve_ph5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvn_enx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvr_4cp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvs_2ce.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvx_5cb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxa_c1f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxf_dzp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxh_ios.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxi_azq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxl_diu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_idb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_myr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxt_c2d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxu_c1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxv_3ft.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2by4_ad4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byh_2d7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byi_2dd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz5_ab4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz6_346.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0i_l1g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0o_l2g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0t_l3g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c12_spm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1a_i5s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1b_cqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1z_u2f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2s_34b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2w_5cd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3c_com.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3i_iyz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3k_abo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3p_1tp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3q_gtx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3u_2tp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4f_gil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4j_gso.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4t_sa8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4w_gaj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c58_at3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6c_24i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6e_hpm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6i_dt1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6k_dt2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6l_dt4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c92_tp6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c94_tsf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c97_jcl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9b_pug.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9d_phr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbo_th2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbr_a80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbs_r13.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbv_cgb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc2_5ad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc7_lum.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccc_lfn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cct_2e1.sdf 220: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testkekule.py:1: SyntaxWarning: invalid escape sequence '\P' 220: """Test OpenBabel executables from Python 220: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stdin = io.open(p2cwrite, 'wb', bufsize) 220: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stdout = io.open(c2pread, 'rb', bufsize) 220: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stderr = io.open(errread, 'rb', bufsize) 220: ... 220: ---------------------------------------------------------------------- 220: Ran 3 tests in 5.053s 220: 220: OK 220: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccu_2d9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cdz_23d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cej_1ah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cek_n8t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ceq_gim.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cer_pgi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf8_esh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf9_348.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cfi_zzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgf_p2n.sdf 207/229 Test #220: pytest_kekule .................... Passed 5.54 sec test 227 Start 227: pybindtest_cdjsonformat 227: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" 227: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 227: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgo_fum.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgu_3a3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chm_3p4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chn_ngt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chw_039.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chx_090.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chz_093.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci0_1cm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci5_hcs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cib_cm6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cjf_rp4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cji_gsk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cke_iqu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ckm_aa7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cl5_bie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2clo_f19.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm7_izd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm8_f16.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cma_f20.sdf 227: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 225: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testexample.py:1: SyntaxWarning: invalid escape sequence '\P' 225: """Example test that uses the OpenBabel Python bindings 225: .. 225: ---------------------------------------------------------------------- 225: Ran 2 tests in 0.023s 225: 225: OK 225: 208/229 Test #225: pybindtest_example ............... Passed 2.49 sec test 228 Start 228: pybindtest_pcjsonformat 228: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" 228: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 228: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmb_f17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmc_dfm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmf_f11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn0_f25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn8_dbq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cne_dfj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnf_f32.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cng_ize.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnh_izb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cni_izf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnv_sss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2coj_gbn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2csn_cki.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cvd_hql.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxp_a5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxq_s6p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cy6_tre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d0e_nq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1j_d01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1o_fa4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1r_olu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2g_dzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2h_tzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3a_p3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3u_cct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3z_fih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d41_snh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d60_l35.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dap_api.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dcm_ga0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de3_obp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de4_bps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dio_eod.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkc_16g.sdf 209/229 Test #64: test_lssr_2 ...................... Passed 15.98 sec test 229 Start 229: pybindtest_roundtrip 229: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" 229: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 229: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkd_ng1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dln_phy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dm5_odi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2doo_c4h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dq0_ssa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ds1_1cd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dua_oxl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2duv_371.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dwd_l2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dy5_224.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dyx_lak.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1s_ara.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1w_fr6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2b_406.sdf 228: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2r_2oh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3n_6cm.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8m_nei.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h96_893.sdf 216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testsmartssym.py:1: SyntaxWarning: invalid escape sequence '\P' 216: """Test OpenBabel executables from Python 216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' 216: """Test OpenBabel executables from Python 216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' 216: pat = "(-?\d.*) molecule(?:s?) converted" 216: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stdin = io.open(p2cwrite, 'wb', bufsize) 216: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stdout = io.open(c2pread, 'rb', bufsize) 216: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stderr = io.open(errread, 'rb', bufsize) 216: .... 216: ---------------------------------------------------------------------- 216: Ran 4 tests in 9.666s 216: 216: OK 216: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9i_ead.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9y_naf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha6_sck.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_bch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_etm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hai_pfi.sdf 212/229 Test #216: pytest_smartssym ................. 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Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ....============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ..============================== 223: *** Open Babel Warning in IsValid 223: The molecule is not marked as a reaction. Use SetIsReaction(). 223: ============================== 223: *** Open Babel Warning in IsValid 223: Reaction roles should be in the range 0 to 3 inclusive. 223: ============================== 223: *** Open Babel Warning in IsValid 223: Reaction component Ids should all be non-zero positive integers. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains an atom that is missing a reaction component Id. Use SetComponentId(). 223: ============================== 223: *** Open Babel Warning in IsValid 223: A reaction component Id has been stored using a data type that is not an OBPairInteger. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role. 223: ...........============================== 223: *** Open Babel Warning in ReadMolecule 223: WARNING: Problem interpreting the valence field of an atom 223: The valence field specifies a valence 0 that is 223: less than the observed explicit valence 1. 223: 223: .============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ..........============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character '#' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: Element number must be <= 255) 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character '#' which is invalid 223: ..============================== 223: *** Open Babel Warning in ParseRingBond 223: Warning: Tetrahedral stereo specified for atom with more than 4 connections. 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Failed to kekulize aromatic SMILES 223: 223: ....============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: The atom class following : must be a number 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Warning in ParseRingBond 223: Two digits expected after % 223: ============================== 223: *** Open Babel Warning in ParseRingBond 223: Matching close parenthesis not found for ring closure number 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ..........============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ...============================== 223: *** Open Babel Warning in ReadMolecule 223: Ignoring mass difference field for explicit hydrogen isotope. 223: 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Ignoring mass difference field for explicit hydrogen isotope. 223: 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Invalid value for mass difference. It should be between -3 and 4. 223: 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Invalid value for mass difference. It should be between -3 and 4. 223: 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0 223: ..============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ...============================== 223: *** Open Babel Warning in GetSmilesElement 223: Isotope value larger than 9999. Ignoring value. 223: ..============================== 223: *** Open Babel Warning in ParseComplex 223: Square planar stereochemistry must be one of SP1, SP2 or SP3 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Square planar stereochemistry must be one of SP1, SP2 or SP3 223: ============================== 223: *** Open Babel Warning in InsertSquarePlanarRef 223: Warning: Square planar stereo specified for atom with more than 4 connections. 223: ============================== 223: *** Open Babel Warning in InsertSquarePlanarRef 223: Warning: Square planar stereo specified for atom with more than 4 connections. 223: ..... 223: ---------------------------------------------------------------------- 223: Ran 62 tests in 7.237s 223: 223: OK 223: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi5_mz7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi6_mz8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi7_mz9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qia_u20.sdf 213/229 Test #223: pybindtest_bindings .............. 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3x_js7.sdf 226: ............................................................................................................................................. 226: ---------------------------------------------------------------------- 226: Ran 141 tests in 18.705s 226: 226: OK 226: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3z_3f5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m42_hgf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m50_ebt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m51_yr1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m5c_pa9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m5e_jdr.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oya_rlt.sdf 214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' 214: """Test OpenBabel executables from Python 214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' 214: pat = "(-?\d.*) molecule(?:s?) converted" 214: ......./usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stdin = io.open(p2cwrite, 'wb', bufsize) 214: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stdout = io.open(c2pread, 'rb', bufsize) 214: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stderr = io.open(errread, 'rb', bufsize) 214: ...... 214: ---------------------------------------------------------------------- 214: Ran 13 tests in 30.484s 214: 214: OK 214: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyc_zzw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyd_zzv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oye_zyy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyf_zyp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyg_zyo.sdf 216/229 Test #214: pytest_babel ..................... 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0.01) 182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) 182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) 182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) 182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) 182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) 182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) 182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) 182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) 182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) 182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) 182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) 182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) 182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) 182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) 182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) 182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) 182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) 182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) 182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) 182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) 182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) 182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) 182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) 182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) 182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) 182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) 182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) 182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) 182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) 182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) 182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) 182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) 182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) 182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) 182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) 182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) 182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) 182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4res_buf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfc_3o1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfm_3p6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfw_3rb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfy_3ou.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfz_3ov.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rg0_3p0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rg2_3oo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rgq_1gp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhu_3qe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhu_45t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhx_3qf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhy_3qg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rio_3qx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4riu_3qr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4riw_anp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj4_3qw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj5_3qy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj6_3r0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj7_3r1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rj8_3qs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rk8_3rv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rka_3ry.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rkx_3s9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rkz_3s4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rl0_3s0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rl2_3s3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rli_3sh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rll_e91.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlo_3t3.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 21 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlp_72b.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rls_49c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlt_fse.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlu_hcc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlw_bun.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rmc_3sv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rmd_3sw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rme_3t2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rmg_3te.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rmi_3tk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn0_l6g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn1_l8g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn2_l7g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn6_15u.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rnq_a4s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpk_3ua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpl_3uc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpn_pci.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpo_t6c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpq_3uh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpu_3ue.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpv_3ur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rqk_r1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rql_sne.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rqv_r2s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rr4_3v1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rrn_3uw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rro_3ux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rrq_a3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rrr_a3t.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twd_377.sdf 179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twn_b96.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4two_37w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twt_38a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tww_3a7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tx0_384.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tx6_38b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4txc_38g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4txe_38f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ty1_38w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ty6_39d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ty7_39f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ty8_3av.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tya_3ae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyb_3b1.sdf 183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) 183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) 183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) 183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) 183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) 183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) 183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyd_3eo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyh_39g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyj_0li.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyl_39o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyo_39x.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyt_s3c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tz2_39r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tz8_39u.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tzk_641.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tzt_468.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u01_39w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u0j_566.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u0k_744.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u16_3c0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u2y_rzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u2z_fmo.sdf 180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) 180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) 180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) 180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) 180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) 180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) 180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) 180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) 180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) 180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) 180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) 180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) 180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) 180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) 180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) 180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) 180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) 180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) 180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) 180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) 180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) 180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) 180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) 180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) 180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) 180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) 180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) 180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) 180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) 180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) 180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) 180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) 180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) 180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) 180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) 180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) 180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) 180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) 180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u31_mvp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u3b_3bw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u3d_3bx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u41_3c8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u43_3d8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u44_3d9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u45_3dc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u58_3c6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5j_rxt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5l_3d6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5n_3d4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5o_3d5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5s_3d0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5u_3d2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u5v_rh2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u69_q07.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6a_3dn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6c_q06.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6q_3cr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6r_3e4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u6w_q08.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u70_q04.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u71_q03.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u73_q02.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u79_3el.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u7v_3en.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u7z_3ew.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u80_3ex.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u81_3ey.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u84_15p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u8w_g10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u8z_3fe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u91_3f7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u93_990.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b8j_65c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b8u_8en.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b96_czv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b97_czy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b98_d07.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bab_d0s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bcz_d7y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd5_d7m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd6_80k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd7_d7j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd8_d81.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdh_dev.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdi_dej.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdk_dj1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdm_y83.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bk3_b2s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bku_dxv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bn5_dzj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bnj_wpg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bns_xgh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bp0_e1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bql_bi9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6brc_e5j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bru_e5m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6btw_e8d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bu6_e8v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6cha_pba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6cpa_zaf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6egu_43y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eim_b6e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eks_g39.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6en5_bj2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6enc_bgw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6end_bgk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6enx_bjw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eo0_bvt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eo9_2oj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eqp_buw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eqq_h19.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6equ_bve.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6esy_tfx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6euv_21g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eux_byb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eva_4mj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6evd_byn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6evf_4lu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6ezq_c7k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6std_ms2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6upj_niu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7cpa_fvf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7enl_2pg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7gch_lpf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7std_crp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7upj_inu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/830c_rs1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8a3h_idc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8acn_nic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cho_p4c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cpa_agf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cpp_tcm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8ico_azt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8mht_du.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/966c_rs2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9rsa_adu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9xim_xls.sdf 217/229 Test #61: test_addh_1 ...................... Passed 77.43 sec 218/229 Test #27: test_canonstable_1 ............... Passed 106.24 sec 179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) 182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) 182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) 182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) 182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) 182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) 182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) 182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) 182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) 182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) 182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) 182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) 182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) 182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) 182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) 182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) 182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) 182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) 182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) 182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) 182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) 182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) 182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) 182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) 182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) 182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) 182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) 182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) 182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) 182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) 182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) 182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) 182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) 182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) 182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) 180: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 180: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) 180: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) 180: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) 180: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) 180: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) 180: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) 180: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) 180: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) 180: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) 180: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) 180: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) 180: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) 180: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) 180: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) 180: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) 180: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) 180: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) 180: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) 180: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) 180: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) 180: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) 180: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) 180: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) 180: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) 180: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) 180: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) 180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) 180: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) 180: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) 180: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) 180: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) 180: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) 180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) 183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) 183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) 183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) 183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) 183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) 179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) 182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) 182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) 182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) 182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) 182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) 182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) 182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) 182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) 182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) 182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) 182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) 182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) 182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) 182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) 182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) 182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) 182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) 182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) 182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) 182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) 182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) 182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) 182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) 182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) 182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) 182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) 182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) 182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) 182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) 182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) 182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) 182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) 182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) 182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) 182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) 182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) 182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) 182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) 180: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) 180: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) 180: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) 180: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) 180: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) 180: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) 180: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) 180: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) 180: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) 180: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) 180: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) 180: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) 180: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) 180: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) 180: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) 180: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) 180: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) 180: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) 180: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) 180: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) 180: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) 180: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) 180: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) 180: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) 180: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) 180: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) 180: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) 180: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) 180: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) 180: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) 180: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) 180: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) 180: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) 180: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) 180: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) 180: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) 180: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) 180: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 180: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) 183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) 183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) 183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) 183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) 183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 182: ok 2 # gradients 182: ok 3 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fadvub.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 180: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 180: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 180: ok 2 # gradients 180: ok 3 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fadvub.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) 183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) 183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) 183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) 183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) 183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) 183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) 182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) 182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) 182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) 182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) 182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) 182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) 182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) 182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) 182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) 182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) 182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) 182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) 182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) 182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) 182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) 182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) 182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) 182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) 182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) 182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) 182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) 182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) 182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) 182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) 182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) 180: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 180: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 180: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) 180: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) 180: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) 180: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 180: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) 180: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) 180: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) 180: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) 180: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) 180: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 180: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) 180: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) 180: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) 180: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) 180: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) 180: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 180: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) 180: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) 180: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) 180: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) 180: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) 180: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 180: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) 180: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) 180: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) 180: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) 180: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) 180: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) 180: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) 180: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 180: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 180: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) 179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) 182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) 182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) 182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) 182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) 182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) 182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) 182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) 182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) 182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) 182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) 182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) 182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) 182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) 182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) 182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) 182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) 182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) 182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) 182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) 182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) 182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) 182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) 182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) 182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) 182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) 182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) 182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) 182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) 182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) 182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) 182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) 182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) 180: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) 180: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) 180: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) 180: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) 180: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 180: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) 180: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) 180: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) 180: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) 180: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) 180: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) 180: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) 180: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) 180: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) 180: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) 180: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) 180: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) 180: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) 180: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) 180: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) 180: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) 180: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) 180: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) 180: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) 180: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) 180: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) 180: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) 180: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) 180: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) 180: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) 180: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) 180: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) 180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) 182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) 182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) 182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) 182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) 182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) 182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) 182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) 182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) 182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) 182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) 182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) 182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) 182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) 180: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) 180: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) 180: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) 180: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) 180: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) 180: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) 180: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 180: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) 180: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) 180: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 180: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 180: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) 180: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) 180: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 180: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) 180: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) 180: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 180: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 180: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 179: ok 2 # gradients 179: ok 3 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) 183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) 183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) 183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) 183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) 183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) 183: ok 2 # gradients 183: ok 3 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 181: ok 2 # gradients 181: ok 3 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 180: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) 180: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) 180: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 180: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 180: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) 180: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) 180: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 180: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 180: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) 180: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) 180: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 180: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 180: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) 180: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) 180: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) 180: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) 180: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) 180: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) 180: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) 180: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) 180: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) 180: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 180: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) 182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) 182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) 182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) 182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) 182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) 182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) 182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) 182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) 182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) 182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) 182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) 182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) 182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) 182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) 182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 180: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) 180: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) 180: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) 180: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) 180: ok 4 # gradients 180: ok 5 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fiybiy.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) 182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) 182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) 182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) 182: ok 4 # gradients 182: ok 5 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fiybiy.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) 179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) 179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) 179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) 179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) 183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) 183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) 183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) 183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) 183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) 183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) 183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) 183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) 183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 181: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) 181: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 181: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 181: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 181: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 181: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 181: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 181: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 181: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 181: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 181: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 181: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) 181: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 181: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 181: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 181: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 181: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) 181: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 181: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 181: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 181: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) 181: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 181: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 181: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) 182: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) 182: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) 182: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) 182: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) 182: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) 182: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) 182: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) 182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) 182: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) 182: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) 182: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) 182: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) 182: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) 182: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) 182: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) 182: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) 182: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) 182: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) 182: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) 182: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) 182: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) 182: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) 182: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) 182: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) 182: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) 182: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) 182: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) 182: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) 182: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) 182: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) 182: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 182: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) 182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) 180: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) 180: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) 180: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) 180: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) 180: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) 180: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) 180: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) 180: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 180: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 180: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 180: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 180: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) 180: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) 180: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) 180: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) 180: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) 180: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) 180: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) 180: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) 180: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) 180: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) 180: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) 180: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) 180: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) 180: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) 180: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) 180: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) 180: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) 180: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) 180: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) 180: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) 180: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) 180: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) 180: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) 180: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 180: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) 180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 179: ok 4 # gradients 179: ok 5 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 181: ok 4 # gradients 181: ok 5 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) 183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) 183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) 183: ok 4 # gradients 183: ok 5 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) 182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) 182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) 182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) 182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) 182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) 182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) 182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) 182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) 182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) 182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) 182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) 182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) 182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) 182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) 182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) 182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) 182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) 182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) 182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) 182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) 182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) 182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) 182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) 182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) 182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) 182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) 182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) 182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) 182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) 182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) 182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) 182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) 182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) 182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) 182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) 182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) 182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) 182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) 180: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) 180: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) 180: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) 180: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) 180: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) 180: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) 180: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) 180: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) 180: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 180: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) 180: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) 180: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) 180: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) 180: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) 180: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) 180: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) 180: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) 180: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) 180: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) 180: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) 180: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) 180: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) 180: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) 180: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) 180: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) 180: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) 180: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) 180: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) 180: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) 180: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) 180: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) 180: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) 180: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) 180: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) 180: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) 180: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) 180: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) 180: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) 180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) 179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) 179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) 179: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) 179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) 179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) 179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) 179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) 179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) 179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) 179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) 183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) 183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) 183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) 183: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) 183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) 183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) 183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) 183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) 183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) 183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) 183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) 183: 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) 183: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 183: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 183: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 181: 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) 181: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 181: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 181: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 181: torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 181: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 181: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 181: 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) 181: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 181: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 181: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 181: torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) 181: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) 181: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 181: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 181: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 181: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 181: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 181: 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) 181: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 181: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 181: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 181: torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) 181: oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) 181: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) 181: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 181: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 181: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) 181: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 181: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 181: 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) 181: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 181: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 181: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) 179: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 179: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 179: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) 179: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) 179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) 179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 6 # gradients 179: ok 7 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) 183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) 183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) 183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) 183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) 183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 6 # gradients 183: ok 7 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) 181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 181: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 181: 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) 181: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 181: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 181: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 181: torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) 181: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 181: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) 181: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 181: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 181: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 6 # gradients 181: ok 7 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) 182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) 182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) 182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) 182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) 182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) 182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) 182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) 182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) 182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) 182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) 182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) 182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) 182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) 182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) 182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) 182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) 182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) 182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) 182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) 182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) 182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 180: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 180: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 180: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) 180: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) 180: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) 180: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) 180: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) 180: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) 180: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) 180: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 180: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 180: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 180: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 180: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) 180: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) 180: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 180: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 180: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 180: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 180: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) 180: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) 180: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 180: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 180: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) 180: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) 180: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) 180: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) 180: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) 180: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) 180: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) 180: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) 180: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) 180: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) 180: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 180: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 180: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) 181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 181: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) 183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 183: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 183: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 183: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 183: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 183: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 183: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 183: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) 179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) 182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) 182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) 182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) 182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) 182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) 182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) 182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) 182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) 182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) 182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) 182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) 182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) 182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) 182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) 182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) 182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) 182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) 182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) 182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) 182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) 182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) 182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) 182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) 182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) 182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) 182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) 180: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 180: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) 180: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) 180: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) 180: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) 180: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) 180: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) 180: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) 180: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) 180: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) 180: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) 180: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) 180: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) 180: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) 180: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) 180: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) 180: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) 180: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) 180: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) 180: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) 180: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) 180: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) 180: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) 180: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) 180: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) 180: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) 180: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) 180: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 180: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 180: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 180: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 180: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) 183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) 183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) 183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) 183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) 183: ok 8 # gradients 183: ok 9 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) 181: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 181: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 181: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 181: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 181: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 181: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 181: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 181: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) 181: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 181: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 181: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 181: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 181: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 181: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) 181: ok 8 # gradients 181: ok 9 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) 179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) 179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) 179: ok 8 # gradients 179: ok 9 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 6 # gradients 182: ok 7 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fizgok.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 180: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 180: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 180: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 6 # gradients 180: ok 7 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fizgok.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 183: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 183: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 183: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 183: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 183: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 183: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 183: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 183: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 183: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 183: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 183: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 181: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 181: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 181: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 181: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 181: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 181: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 181: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 181: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 181: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 181: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 181: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 181: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 181: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 181: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 181: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 181: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 181: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 179: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) 182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) 182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) 182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) 182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) 182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) 182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) 182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) 182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) 182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) 182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) 182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) 182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) 182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) 182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) 182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) 182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) 182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) 182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) 182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) 182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) 182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) 182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) 182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) 182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) 182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) 182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) 182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) 182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) 182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) 182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) 182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) 182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) 180: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 180: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 180: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) 180: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) 180: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) 180: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) 180: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) 180: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 180: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) 180: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) 180: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) 180: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) 180: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) 180: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) 180: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) 180: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 180: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) 180: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) 180: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) 180: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) 180: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) 180: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) 180: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) 180: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 180: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) 180: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) 180: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) 180: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) 180: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) 180: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) 180: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 180: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) 180: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) 180: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) 180: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) 180: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) 180: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) 180: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) 180: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 180: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 180: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 180: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 181: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 181: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 181: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 181: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 181: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 10 # gradients 183: ok 11 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 10 # gradients 181: ok 11 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 10 # gradients 179: ok 11 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) 182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) 182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) 182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) 182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) 182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) 182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) 182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) 182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) 182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) 182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) 182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) 182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) 182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) 182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) 182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) 182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) 182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) 182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) 182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) 182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) 182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) 182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) 182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) 182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) 182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) 182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) 182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) 182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) 182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) 182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) 182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) 182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) 182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 180: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 180: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) 180: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 180: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) 180: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) 180: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) 180: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) 180: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) 180: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) 180: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) 180: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 180: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) 180: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) 180: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) 180: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) 180: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) 180: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) 180: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 180: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) 180: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) 180: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) 180: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) 180: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) 180: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) 180: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 180: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) 180: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) 180: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) 180: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) 180: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) 180: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 180: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) 180: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) 180: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) 180: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) 180: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) 180: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) 180: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 180: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 181: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 181: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 181: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 181: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 181: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 181: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 181: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 181: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 181: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 181: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 181: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 181: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) 182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) 182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) 182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) 182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) 182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) 182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) 182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) 182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) 182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) 182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) 182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) 182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) 182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) 182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) 182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) 182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) 182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) 182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) 182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) 182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 180: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 180: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) 180: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) 180: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 180: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) 180: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) 180: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) 180: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) 180: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) 180: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 180: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) 180: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) 180: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) 180: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) 180: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) 180: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 180: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) 180: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) 180: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) 180: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) 180: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 180: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 180: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) 180: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) 180: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 180: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) 180: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) 180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) 182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) 182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) 182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) 182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) 182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) 182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) 182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) 182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) 182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 8 # gradients 182: ok 9 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : semdix.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) 180: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) 180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) 180: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) 180: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) 180: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) 180: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) 180: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) 180: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) 180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 180: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 8 # gradients 180: ok 9 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : semdix.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 181: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 181: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 181: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 12 # gradients 183: ok 13 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 12 # gradients 179: ok 13 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 12 # gradients 181: ok 13 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) 182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) 182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) 182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) 182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) 182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) 182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) 182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) 182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) 182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) 182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) 182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) 182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) 182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) 182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) 182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) 182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) 182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) 182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) 182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) 182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) 182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) 182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) 182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) 182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) 180: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) 180: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) 180: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 180: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) 180: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) 180: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) 180: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) 180: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 180: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) 180: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) 180: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) 180: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) 180: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) 180: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 180: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) 180: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) 180: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) 180: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) 180: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) 180: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 180: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) 180: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) 180: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) 180: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) 180: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) 180: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 180: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) 180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) 183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) 183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) 183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) 183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) 183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) 183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) 183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) 183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) 183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) 183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) 183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) 183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) 179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) 179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) 179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) 179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) 179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) 179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 181: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 181: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 181: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 181: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 181: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 181: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) 181: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 181: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 181: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 181: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 181: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 181: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 181: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 181: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) 181: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 181: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 181: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 181: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 181: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 181: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 181: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 181: 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) 181: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 181: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 181: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 181: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 181: oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) 181: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 181: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 181: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) 181: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 181: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 181: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 181: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 181: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 181: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 181: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 181: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) 181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 180: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 180: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) 180: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) 180: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) 180: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 180: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) 180: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) 180: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) 180: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) 180: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) 180: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) 180: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) 180: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) 180: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) 180: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 180: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) 180: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) 180: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) 180: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) 180: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 180: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 180: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) 180: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) 180: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 180: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 180: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) 182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) 182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) 182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) 182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) 182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) 182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) 182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) 182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) 182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) 182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) 182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) 182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) 182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) 182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) 182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) 182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) 182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) 182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) 183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) 183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) 183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) 183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) 183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) 183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) 183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) 183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) 183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) 183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) 183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) 183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) 183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) 183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) 183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) 183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) 179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) 179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) 179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) 179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) 179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) 179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) 179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) 179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) 179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) 179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) 179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) 181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 181: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 181: 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) 181: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 181: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 181: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 181: torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) 181: oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) 181: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 181: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 181: 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) 181: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 181: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 181: torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) 181: oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) 181: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 181: 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) 181: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 181: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 181: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 181: torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) 181: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 181: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 181: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 181: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) 181: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 181: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 181: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 181: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 181: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 181: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 181: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) 181: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 181: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 181: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 181: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 181: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) 180: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 180: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 180: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) 180: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 180: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) 180: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) 180: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 180: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 180: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) 180: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) 180: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 180: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) 180: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) 180: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 180: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) 180: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) 180: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 180: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 180: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 180: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) 182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) 182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) 182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) 182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) 182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) 182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) 182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) 182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) 182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) 183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) 183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) 183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) 183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) 183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) 183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) 183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) 183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) 183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) 183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) 179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) 179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) 179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) 179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) 179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 181: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 181: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 181: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 181: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 181: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) 181: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 181: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 181: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 181: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 181: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 181: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 181: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 181: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) 181: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 181: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 181: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 181: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 181: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 181: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 181: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 181: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) 181: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 181: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 181: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 181: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 181: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 181: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 181: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 181: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) 181: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 181: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 181: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 181: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 181: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 181: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 181: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 181: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) 181: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 181: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 180: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) 180: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 180: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) 180: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) 180: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) 180: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) 180: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) 180: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 180: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 180: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) 180: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) 180: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 180: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 180: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) 180: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) 182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) 182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) 182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) 182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) 182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) 182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) 182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) 182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) 182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) 182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) 183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) 183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) 183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) 183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) 183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) 183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) 183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) 183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) 179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) 179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) 179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) 179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) 181: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 181: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 181: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 181: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 181: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 181: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 181: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 181: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) 181: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 181: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 181: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 181: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 181: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 181: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 181: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 181: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) 181: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 181: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 181: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 181: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 181: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 181: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 181: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 181: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) 181: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 181: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 181: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 181: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 181: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 181: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 181: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 181: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) 180: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) 180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) 180: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) 180: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 180: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 180: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) 180: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) 180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) 180: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) 180: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 180: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 180: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) 180: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) 180: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 10 # gradients 180: ok 11 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : surdox02.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) 182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) 182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) 182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) 182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) 182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) 182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) 182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) 182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) 182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) 182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 10 # gradients 182: ok 11 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : surdox02.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) 183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) 183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) 183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) 183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 180: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 180: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 180: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) 180: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) 180: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) 180: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) 180: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) 180: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 180: 2 ( -0.031, -0.005, -0.000) ( -0.036, 0.000, 0.210) ( 0.02, 0.00, 0.01) 180: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) 180: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) 180: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 180: torsion ( 0.950, 0.026, -1.404) ( 0.950, 0.026, -1.404) ( 0.01, 0.00, 0.03) 180: oop ( 0.109, 0.015, -1.009) ( 0.099, 0.012, -0.800) ( 0.10, 0.00, 20.76) 180: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 3 ( 0.030, -0.079, -0.004) ( -0.460, -0.155, 0.812) ( 1.47, 0.60, 0.36) 180: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 180: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) 180: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) 180: torsion ( -4.285, 0.335, 9.829) ( -4.285, 0.335, 9.829) ( 0.00, 0.00, 0.00) 180: oop ( 3.601, 1.017, -6.100) ( 3.104, 0.933, -5.286) (13.80, 8.25, 13.34) 180: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) 180: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 180: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) 180: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) 180: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 180: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 180: 5 ( 0.011, 0.000, 0.007) ( 0.314, 0.017, -0.395) ( 0.34, 0.00, 0.28) 180: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) 180: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) 180: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) 180: torsion ( 2.685, -0.730, -3.574) ( 2.685, -0.730, -3.574) ( 0.00, 0.00, 0.00) 180: oop ( -2.057, -0.336, 2.792) ( -1.758, -0.320, 2.387) (14.55, 0.54, 14.48) 180: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) 180: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 180: 6 ( -0.032, 0.038, -0.003) ( 0.117, 0.131, -0.383) ( 0.49, 0.35, 0.12) 180: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 180: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 180: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) 182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) 182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) 182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) 182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) 182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) 182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) 182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) 182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) 182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) 182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) 182: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) 182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) 182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) 182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) 182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) 182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) 182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) 182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) 182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) 182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) 182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) 182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) 182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) 182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) 182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) 182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) 182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) 183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) 183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) 183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) 183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) 183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) 183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) 183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) 183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) 183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) 183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) 183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) 183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) 179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) 179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) 179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) 179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) 179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) 181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) 181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) 181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) 181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) 181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 180: torsion ( 0.960, 0.517, -5.145) ( 0.960, 0.517, -5.145) ( 0.00, 0.00, 0.00) 180: oop ( -1.271, -0.767, 3.004) ( -1.123, -0.679, 2.624) (11.64, 6.80, 12.66) 180: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) 180: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 180: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) 180: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 180: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 180: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 180: 8 ( -0.030, 0.041, -0.031) ( -0.521, 0.105, 0.787) ( 1.48, 0.26, 2.57) 180: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) 180: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) 180: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) 180: torsion ( -4.280, -0.668, 9.814) ( -4.280, -0.668, 9.814) ( 0.00, 0.00, 0.00) 180: oop ( 3.611, -0.800, -6.126) ( 3.114, -0.745, -5.311) (13.78, 4.38, 13.32) 180: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) 180: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 180: 9 ( 0.044, -0.007, 0.032) ( 0.346, -0.007, -0.371) ( 1.32, 0.00, 1.28) 180: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) 180: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) 180: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) 180: torsion ( 2.677, 0.863, -3.551) ( 2.677, 0.863, -3.551) ( 0.00, 0.00, 0.00) 180: oop ( -2.060, 0.232, 2.800) ( -1.761, 0.231, 2.396) (14.53, 0.03, 14.45) 180: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) 180: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 180: 10 ( -0.012, -0.017, -0.002) ( 0.139, -0.089, -0.384) ( 0.17, 0.12, 0.07) 180: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) 180: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) 180: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) 180: torsion ( 0.965, -0.356, -5.158) ( 0.965, -0.356, -5.158) ( 0.00, 0.00, 0.00) 180: oop ( -1.278, 0.666, 3.025) ( -1.130, 0.590, 2.642) (11.64, 5.06, 12.65) 180: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) 180: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) 180: ok 12 # gradients 180: ok 13 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : valwou.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) 182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) 182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) 182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) 182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) 182: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) 182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) 182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) 182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) 182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) 182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) 182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) 182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) 182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) 182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) 182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) 182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) 182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) 182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) 182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) 182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) 182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) 182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) 182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) 182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) 182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) 182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) 182: ok 12 # gradients 182: ok 13 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : valwou.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) 183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) 183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) 183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) 183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) 183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) 183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) 183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) 183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) 183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) 179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) 179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) 179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) 179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) 179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 181: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 181: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) 181: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 181: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 181: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 181: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 181: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 181: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 181: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 181: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) 181: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 181: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 181: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 181: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 181: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 181: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) 181: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 181: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 181: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 181: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 181: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 181: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 181: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 181: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) 181: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 181: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 181: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 181: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 181: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 181: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 181: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 181: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) 181: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 181: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 181: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 181: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 181: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 180: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 180: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 180: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) 180: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) 180: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) 180: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) 180: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) 180: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) 180: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) 180: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) 180: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) 180: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 180: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) 180: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) 180: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) 180: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) 180: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) 180: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) 180: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) 180: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) 180: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) 180: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) 180: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) 180: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) 180: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) 180: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) 180: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) 180: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) 180: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) 180: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 180: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) 180: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 180: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 180: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) 182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) 182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) 182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) 182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) 182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) 182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) 182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) 182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) 182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) 182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) 182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) 182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) 182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) 182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) 182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) 182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) 182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) 182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) 182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) 182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) 182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) 182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) 182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) 182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) 182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) 182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) 182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) 182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) 183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) 183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) 183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) 183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) 183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) 183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) 183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) 183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) 183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) 183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) 183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) 183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) 183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) 183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) 179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 179: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) 179: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) 179: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 179: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 179: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) 179: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 179: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 179: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 179: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 179: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 179: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 179: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 179: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) 179: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 179: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 179: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 179: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 179: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 179: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 179: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) 179: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 179: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 179: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 179: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 179: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 179: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 179: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) 179: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 179: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 179: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 179: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 179: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 179: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 179: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) 179: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) 181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) 181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) 181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) 181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) 181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) 181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) 181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) 181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 180: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) 180: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 180: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) 180: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) 180: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) 180: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) 180: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 180: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) 180: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) 180: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) 180: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) 180: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) 180: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 180: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) 180: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) 180: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) 180: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) 180: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) 180: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) 180: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) 180: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) 180: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) 180: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) 180: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) 180: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) 180: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) 180: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) 180: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) 180: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 180: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 180: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) 182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) 182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) 182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) 182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) 182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) 182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) 182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) 182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) 182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) 182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) 182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) 182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) 182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) 182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) 182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) 182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) 182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) 182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) 182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) 182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) 182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) 182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) 182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) 182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) 182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 18: 137 183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) 183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) 183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) 183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 179: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) 179: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 179: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 179: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 179: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 179: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 179: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 179: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 179: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 179: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 181: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) 181: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 181: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 181: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 181: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 181: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 181: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 181: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 181: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 181: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 181: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) 180: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) 180: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) 180: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) 180: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) 180: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) 180: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) 180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) 180: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) 180: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) 180: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) 180: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) 180: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) 180: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) 180: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) 180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) 180: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) 180: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) 180: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) 180: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) 180: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) 180: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) 180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) 182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) 182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) 182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) 182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) 182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) 182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) 182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) 182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) 182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) 182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) 182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) 182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) 182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) 182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) 182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) 182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) 182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) 182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) 182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) 182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) 182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) 182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) 180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) 180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) 180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) 180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) 180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) 180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) 180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) 180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) 180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) 180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) 180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) 180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) 180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) 180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) 180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) 180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) 180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) 180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) 182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) 182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) 182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) 182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) 182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) 182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) 182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) 182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) 182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) 182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) 182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) 182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) 182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) 182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) 182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) 182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) 182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) 182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) 182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) 180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) 180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) 180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) 180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) 180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) 180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) 180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) 180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) 180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) 180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) 180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) 180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) 180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) 180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) 182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) 182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) 182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) 182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) 182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) 182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) 182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) 182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) 182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) 182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) 182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) 182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) 182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) 182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) 182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) 183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) 183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) 183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) 183: ok 14 # gradients 183: ok 15 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) 179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 179: ok 14 # gradients 179: ok 15 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) 181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 181: ok 14 # gradients 181: ok 15 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) 180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) 180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) 180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) 180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) 180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) 180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) 180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) 180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 14 # gradients 180: ok 15 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : vuwxug.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) 182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) 182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) 182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) 182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) 182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) 182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) 182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) 182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 14 # gradients 182: ok 15 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : vuwxug.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) 183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) 183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) 183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) 183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) 183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) 183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) 183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) 183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) 183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) 183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) 179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) 179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) 179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) 179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) 179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) 181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) 181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) 181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) 181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) 181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) 180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) 180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) 180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) 180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) 180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) 180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) 180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) 180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) 180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) 180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) 180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) 180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) 180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) 180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) 180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) 180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) 180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) 180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) 180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) 180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) 180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) 180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) 180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) 180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) 180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) 180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) 180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) 180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) 180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) 180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) 180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) 180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) 180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) 180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) 180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) 180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) 182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) 182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) 182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) 182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) 182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) 182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) 182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) 182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) 182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) 182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) 182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) 182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) 182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) 182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) 182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) 182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) 182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) 182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) 182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) 182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) 182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) 182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) 182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) 182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) 182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) 182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) 182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) 182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) 182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) 182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) 182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) 182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) 182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) 182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) 182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) 182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) 183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) 183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) 183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) 183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) 183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) 183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) 183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) 183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) 183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) 183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) 179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) 179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) 179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) 179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) 179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) 179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) 181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) 181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) 181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) 181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) 181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) 181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) 180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) 180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) 180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) 180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) 180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) 180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) 180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) 180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) 180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) 180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) 180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) 180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) 180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) 180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) 180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) 180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) 180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) 180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) 180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) 180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) 180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) 180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) 180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) 180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) 180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) 180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) 180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) 180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) 180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) 180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) 180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) 180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) 180: ok 16 # gradients 219/229 Test #180: test_ffmmff94_2 .................. Passed 1446.55 sec 182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) 182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) 182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) 182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) 182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) 182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) 182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) 182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) 182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) 182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) 182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) 182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) 182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) 182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) 182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) 182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) 182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) 182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) 182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) 182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) 182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) 182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) 182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) 182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) 182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) 182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) 182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) 182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) 182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) 182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) 182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) 182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) 182: ok 16 # gradients 220/229 Test #182: test_ffmmff94_4 .................. Passed 1449.09 sec 183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) 183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) 183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) 183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) 183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) 183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) 183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) 183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) 183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) 183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) 183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) 179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) 179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) 179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) 179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) 179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) 181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) 181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) 181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) 181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) 181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 221/229 Test #17: test_builder_1 ...................***Timeout 1500.06 sec Starting forcefield.sdf /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 222/229 Test #18: test_builder_2 ...................***Timeout 1500.07 sec Starting filterset.sdf 56 137 223/229 Test #179: test_ffmmff94_1 ..................***Timeout 1500.21 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 224/229 Test #181: test_ffmmff94_3 ..................***Timeout 1500.24 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 225/229 Test #183: test_ffmmff94_5 ..................***Timeout 1500.27 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 226/229 Test #215: pytest_sym .......................***Timeout 1500.21 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 227/229 Test #218: pytest_distgeom ..................***Timeout 1500.15 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 228/229 Test #224: pybindtest__pybel ................***Timeout 1500.11 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 229/229 Test #229: pybindtest_roundtrip .............***Timeout 1500.21 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 95% tests passed, 11 tests failed out of 229 Total Test time (real) = 1517.93 sec The following tests FAILED: 17 - test_builder_1 (Timeout) 18 - test_builder_2 (Timeout) 149 - test_tautomer_22 (Subprocess aborted) 154 - test_tautomer_27 (Subprocess aborted) 179 - test_ffmmff94_1 (Timeout) 181 - test_ffmmff94_3 (Timeout) 183 - test_ffmmff94_5 (Timeout) 215 - pytest_sym (Timeout) 218 - pytest_distgeom (Timeout) 224 - pybindtest__pybel (Timeout) 229 - pybindtest_roundtrip (Timeout) Errors while running CTest make[2]: *** [Makefile:74: test] Error 8 make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' dh_auto_test: error: cd builddir && make -j20 test ARGS\+=--verbose ARGS\+=-j20 returned exit code 2 make[1]: [debian/rules:54: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' create-stamp debian/debhelper-build-stamp dh_testroot -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_prep -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_install make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_install cd builddir && make -j20 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 preinstall make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'preinstall'. make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "None" -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/babelconfig.h -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/pkgconfig/openbabel-3.pc -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS-none.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3Config.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3ConfigVersion.cmake -- Installing: 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make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_install -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installdocs make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installdocs -X.js make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installchangelogs -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installexamples make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installexamples -X.pyc make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installman -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_python3 -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir I: dh_python3 fs:421: renaming _openbabel.so to _openbabel.cpython-312-x86_64-linux-gnu.so dh_installsystemduser -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_perl -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_link -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_strip_nondeterminism -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_compress make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_compress -Xusr/share/doc/libopenbabel-dev/html \ -Xusr/share/doc/python3-openbabel/examples make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_fixperms -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_missing -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_dwz -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_strip make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_strip --dbgsym-migration='openbabel-dbg (<< 3.0.0+dfsg)' make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_makeshlibs -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_shlibdeps -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib64/ld-linux-x86-64.so.2 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib64/ld-linux-x86-64.so.2.usr-is-merged dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib64/ld-linux-x86-64.so.2 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib64/ld-linux-x86-64.so.2.usr-is-merged dh_installdeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_gencontrol -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dh_md5sums -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_builddeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-11_all.deb'. dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb'. dpkg-genbuildinfo --build=binary -O../openbabel_3.1.1+dfsg-11_amd64.buildinfo dpkg-genchanges --build=binary -O../openbabel_3.1.1+dfsg-11_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env I: removing directory /srv/workspace/pbuilder/3974561 and its subdirectories I: Current time: Sun Nov 24 21:05:37 -12 2024 I: pbuilder-time-stamp: 1732525537 Mon Nov 25 09:05:39 UTC 2024 I: 1st build successful. Starting 2nd build on remote node ionos15-amd64.debian.net. Mon Nov 25 09:05:39 UTC 2024 I: Preparing to do remote build '2' on ionos15-amd64.debian.net. Mon Nov 25 09:05:39 UTC 2024 - checking /var/lib/jenkins/offline_nodes if ionos15-amd64.debian.net is marked as down. Mon Nov 25 09:05:39 UTC 2024 - checking via ssh if ionos15-amd64.debian.net is up. removed '/tmp/read-only-fs-test-tmIn7f' ==================================================================================== Sun Dec 28 15:28:39 UTC 2025 - running /srv/jenkins/bin/reproducible_build.sh (for job /srv/jenkins/bin/reproducible_build.sh) on ionos15-amd64, called using "2 openbabel unstable /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd 3.1.1+dfsg-11" as arguments. Sun Dec 28 15:28:39 UTC 2025 - actually running "reproducible_build.sh" (md5sum 68e686e434c9ab7bc3ec047d8b309cbc) as "/tmp/jenkins-script-zBf0mSc1" $ git clone https://salsa.debian.org/qa/jenkins.debian.net.git ; more CONTRIBUTING Sun Dec 28 15:28:39 UTC 2025 I: Downloading source for unstable/openbabel=3.1.1+dfsg-11 Reading package lists... NOTICE: 'openbabel' packaging is maintained in the 'Git' version control system at: https://salsa.debian.org/debichem-team/openbabel.git Please use: git clone https://salsa.debian.org/debichem-team/openbabel.git to retrieve the latest (possibly unreleased) updates to the package. Need to get 21.8 MB of source archives. Get:1 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (dsc) [2814 B] Get:2 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (tar) [21.8 MB] Get:3 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (diff) [21.6 kB] Fetched 21.8 MB in 0s (60.7 MB/s) Download complete and in download only mode Reading package lists... NOTICE: 'openbabel' packaging is maintained in the 'Git' version control system at: https://salsa.debian.org/debichem-team/openbabel.git Please use: git clone https://salsa.debian.org/debichem-team/openbabel.git to retrieve the latest (possibly unreleased) updates to the package. Need to get 21.8 MB of source archives. Get:1 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (dsc) [2814 B] Get:2 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (tar) [21.8 MB] Get:3 http://deb.debian.org/debian unstable/main openbabel 3.1.1+dfsg-11 (diff) [21.6 kB] Fetched 21.8 MB in 0s (60.7 MB/s) Download complete and in download only mode ============================================================================= Re-Building openbabel in unstable on amd64 on ionos15-amd64 now. Date: Sun Dec 28 15:28:40 UTC 2025 Date UTC: Sun Dec 28 15:28:40 UTC 2025 ============================================================================= ++ mktemp -t pbuilderrc_XXXX --tmpdir=/srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd + local TMPCFG=/srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/pbuilderrc_XRuY + case ${ARCH} in + case $ARCH in + locale=et_EE + language=et + case "${SUITE}" in + reproducible_buildflags=+all + extra_deb_build_options= + case "${SRCPACKAGE}" in + cat + echo BUILDDIR=/build/reproducible-path + '[' openbabel = debian-installer -o openbabel = debian-installer-netboot-images ']' + pbuilder_options=() + local pbuilder_options + DEBBUILDOPTS=-b + BINARYTARGET= + '[' openbabel = u-boot ']' + case "${SRCPACKAGE}" in + PBUILDERTIMEOUT=24 + local PRESULT=0 + sudo timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/pbuilderrc_XRuY --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b2 --logfile b2/build.log openbabel_3.1.1+dfsg-11.dsc W: /root/.pbuilderrc does not exist I: Logging to b2/build.log I: pbuilder: network access will be disabled during build I: Current time: Mon Dec 29 05:28:40 +14 2025 I: pbuilder-time-stamp: 1766935720 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: Copying source file I: copying [openbabel_3.1.1+dfsg-11.dsc] I: copying [./openbabel_3.1.1+dfsg.orig.tar.xz] I: copying [./openbabel_3.1.1+dfsg-11.debian.tar.xz] I: Extracting source gpgv: Signature made Wed Sep 4 06:22:41 2024 gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 gpgv: issuer "merkys@debian.org" gpgv: Can't check signature: No public key dpkg-source: warning: cannot verify inline signature for ./openbabel_3.1.1+dfsg-11.dsc: no acceptable signature found dpkg-source: info: extracting openbabel in openbabel-3.1.1+dfsg dpkg-source: info: unpacking openbabel_3.1.1+dfsg.orig.tar.xz dpkg-source: info: unpacking openbabel_3.1.1+dfsg-11.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying remove_link_top.diff dpkg-source: info: applying 7de27f309db5f7ec026ef5c5235e5b33bf7d1a85.patch dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/src/CMakeLists.txt more than once dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/CMakeLists.txt more than once dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/OpenBabel3Config.cmake.in more than once dpkg-source: info: applying 2315.patch dpkg-source: info: applying 650b1f829ac47cc84877a330366ec9485da3ec99.patch dpkg-source: info: applying add-ctime.patch dpkg-source: info: applying 7acf50c9d73f8016e15eb2a45ce74c8909152883.patch I: Not using root during the build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/D01_modify_environment starting debug: Running on ionos15-amd64. I: Changing host+domainname to test build reproducibility I: Adding a custom variable just for the fun of it... I: Changing /bin/sh to bash '/bin/sh' -> '/bin/bash' lrwxrwxrwx 1 root root 9 Dec 28 15:29 /bin/sh -> /bin/bash I: Setting pbuilder2's login shell to /bin/bash I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/D01_modify_environment finished I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/D02_print_environment starting I: set BASH=/bin/sh BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath BASH_ALIASES=() BASH_ARGC=() BASH_ARGV=() BASH_CMDS=() BASH_LINENO=([0]="12" [1]="0") BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") BASH_VERSINFO=([0]="5" [1]="2" [2]="32" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") BASH_VERSION='5.2.32(1)-release' BUILDDIR=/build/reproducible-path BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' BUILDUSERNAME=pbuilder2 BUILD_ARCH=amd64 DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' DIRSTACK=() DISTRIBUTION=unstable EUID=0 FUNCNAME=([0]="Echo" [1]="main") GROUPS=() HOME=/root HOSTNAME=i-capture-the-hostname HOSTTYPE=x86_64 HOST_ARCH=amd64 IFS=' ' INVOCATION_ID=4bd1d29195c04fefb4252ca145e18115 LANG=C LANGUAGE=et_EE:et LC_ALL=C MACHTYPE=x86_64-pc-linux-gnu MAIL=/var/mail/root OPTERR=1 OPTIND=1 OSTYPE=linux-gnu PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path PBCURRENTCOMMANDLINEOPERATION=build PBUILDER_OPERATION=build PBUILDER_PKGDATADIR=/usr/share/pbuilder PBUILDER_PKGLIBDIR=/usr/lib/pbuilder PBUILDER_SYSCONFDIR=/etc PIPESTATUS=([0]="0") POSIXLY_CORRECT=y PPID=1450661 PS4='+ ' PWD=/ SHELL=/bin/bash SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix SHLVL=3 SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/pbuilderrc_XRuY --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b2 --logfile b2/build.log openbabel_3.1.1+dfsg-11.dsc' SUDO_GID=111 SUDO_UID=106 SUDO_USER=jenkins TERM=unknown TZ=/usr/share/zoneinfo/Etc/GMT-14 UID=0 USER=root _='I: set' http_proxy=http://213.165.73.152:3128 I: uname -a Linux i-capture-the-hostname 6.11.5+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.11.5-1~bpo12+1 (2024-11-11) x86_64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: amd64 Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: cmake, debhelper-compat (= 13), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.2-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 19965 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on cmake; however: Package cmake is not installed. pbuilder-satisfydepends-dummy depends on debhelper-compat (= 13); however: Package debhelper-compat is not installed. pbuilder-satisfydepends-dummy depends on dh-python; however: Package dh-python is not installed. pbuilder-satisfydepends-dummy depends on doxygen; however: Package doxygen is not installed. pbuilder-satisfydepends-dummy depends on ghostscript; however: Package ghostscript is not installed. pbuilder-satisfydepends-dummy depends on graphviz; however: Package graphviz is not installed. pbuilder-satisfydepends-dummy depends on libboost-all-dev; however: Package libboost-all-dev is not installed. pbuilder-satisfydepends-dummy depends on libcairo2-dev; however: Package libcairo2-dev is not installed. pbuilder-satisfydepends-dummy depends on libcoordgen-dev; however: Package libcoordgen-dev is not installed. pbuilder-satisfydepends-dummy depends on libeigen3-dev; however: Package libeigen3-dev is not installed. pbuilder-satisfydepends-dummy depends on libinchi-dev; however: Package libinchi-dev is not installed. pbuilder-satisfydepends-dummy depends on libmaeparser-dev; however: Package libmaeparser-dev is not installed. pbuilder-satisfydepends-dummy depends on libperl-dev; however: Package libperl-dev is not installed. pbuilder-satisfydepends-dummy depends on libwxgtk3.2-dev; however: Package libwxgtk3.2-dev is not installed. pbuilder-satisfydepends-dummy depends on libxml2-dev; however: Package libxml2-dev is not installed. pbuilder-satisfydepends-dummy depends on pkg-config; however: Package pkg-config is not installed. pbuilder-satisfydepends-dummy depends on python3-all; however: Package python3-all is not installed. pbuilder-satisfydepends-dummy depends on python3-dev; however: Package python3-dev is not installed. pbuilder-satisfydepends-dummy depends on python3-setuptools; however: Package python3-setuptools is not installed. pbuilder-satisfydepends-dummy depends on rapidjson-dev; however: Package rapidjson-dev is not installed. pbuilder-satisfydepends-dummy depends on swig; however: Package swig is not installed. pbuilder-satisfydepends-dummy depends on texlive-binaries; however: Package texlive-binaries is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-base; however: Package texlive-latex-base is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-extra; however: Package texlive-latex-extra is not installed. pbuilder-satisfydepends-dummy depends on zlib1g-dev; however: Package zlib1g-dev is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: adwaita-icon-theme{a} at-spi2-common{a} autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdextrautils{a} ca-certificates{a} cmake{a} cmake-data{a} dbus{a} dbus-bin{a} dbus-daemon{a} dbus-session-bus-common{a} dbus-system-bus-common{a} dbus-user-session{a} dconf-gsettings-backend{a} dconf-service{a} debhelper{a} dh-autoreconf{a} dh-python{a} dh-strip-nondeterminism{a} docutils-common{a} doxygen{a} dwz{a} file{a} fontconfig{a} fontconfig-config{a} fonts-lmodern{a} fonts-urw-base35{a} gettext{a} gettext-base{a} gfortran-14{a} gfortran-14-x86-64-linux-gnu{a} ghostscript{a} girepository-tools{a} graphviz{a} groff-base{a} gtk-update-icon-cache{a} hicolor-icon-theme{a} ibverbs-providers{a} icu-devtools{a} intltool-debian{a} libabsl20230802{a} libamd-comgr2{a} libamdhip64-5{a} libann0{a} libaom3{a} libapache-pom-java{a} libapparmor1{a} libarchive-zip-perl{a} libarchive13t64{a} libatk-bridge2.0-0t64{a} libatk1.0-0t64{a} libatspi2.0-0t64{a} libavahi-client3{a} libavahi-common-data{a} libavahi-common3{a} libavif16{a} libblkid-dev{a} libboost-all-dev{a} libboost-atomic-dev{a} libboost-atomic1.83-dev{a} libboost-atomic1.83.0{a} libboost-chrono-dev{a} libboost-chrono1.83-dev{a} libboost-chrono1.83.0t64{a} libboost-container-dev{a} libboost-container1.83-dev{a} libboost-container1.83.0{a} libboost-context-dev{a} libboost-context1.83-dev{a} libboost-context1.83.0{a} libboost-coroutine-dev{a} libboost-coroutine1.83-dev{a} libboost-coroutine1.83.0{a} libboost-date-time-dev{a} libboost-date-time1.83-dev{a} libboost-date-time1.83.0{a} libboost-dev{a} libboost-exception-dev{a} libboost-exception1.83-dev{a} libboost-fiber-dev{a} libboost-fiber1.83-dev{a} libboost-fiber1.83.0{a} libboost-filesystem-dev{a} libboost-filesystem1.83-dev{a} libboost-filesystem1.83.0{a} libboost-graph-dev{a} libboost-graph-parallel-dev{a} libboost-graph-parallel1.83-dev{a} libboost-graph-parallel1.83.0{a} libboost-graph1.83-dev{a} libboost-graph1.83.0{a} libboost-iostreams-dev{a} libboost-iostreams1.83-dev{a} libboost-json-dev{a} libboost-json1.83-dev{a} libboost-json1.83.0{a} libboost-locale-dev{a} libboost-locale1.83-dev{a} libboost-locale1.83.0{a} libboost-log-dev{a} libboost-log1.83-dev{a} libboost-log1.83.0{a} libboost-math-dev{a} libboost-math1.83-dev{a} libboost-math1.83.0{a} libboost-mpi-dev{a} libboost-mpi-python-dev{a} libboost-mpi-python1.83-dev{a} libboost-mpi-python1.83.0{a} libboost-mpi1.83-dev{a} libboost-mpi1.83.0{a} libboost-nowide-dev{a} libboost-nowide1.83-dev{a} libboost-nowide1.83.0{a} libboost-numpy-dev{a} libboost-numpy1.83-dev{a} libboost-numpy1.83.0{a} libboost-program-options-dev{a} libboost-program-options1.83-dev{a} libboost-program-options1.83.0{a} libboost-python-dev{a} libboost-python1.83-dev{a} libboost-python1.83.0{a} libboost-random-dev{a} libboost-random1.83-dev{a} libboost-random1.83.0{a} libboost-regex-dev{a} libboost-regex1.83-dev{a} libboost-regex1.83.0{a} libboost-serialization-dev{a} libboost-serialization1.83-dev{a} libboost-serialization1.83.0{a} libboost-stacktrace-dev{a} libboost-stacktrace1.83-dev{a} libboost-stacktrace1.83.0{a} libboost-system-dev{a} libboost-system1.83-dev{a} libboost-system1.83.0{a} libboost-test-dev{a} libboost-test1.83-dev{a} libboost-test1.83.0{a} libboost-thread-dev{a} libboost-thread1.83-dev{a} libboost-thread1.83.0{a} libboost-timer-dev{a} libboost-timer1.83-dev{a} libboost-timer1.83.0{a} libboost-tools-dev{a} libboost-type-erasure-dev{a} libboost-type-erasure1.83-dev{a} libboost-type-erasure1.83.0{a} libboost-url-dev{a} libboost-url1.83-dev{a} libboost-url1.83.0{a} libboost-wave-dev{a} libboost-wave1.83-dev{a} libboost-wave1.83.0{a} libboost1.83-dev{a} libboost1.83-tools-dev{a} libbrotli-dev{a} libbrotli1{a} libbz2-dev{a} libcairo-gobject2{a} libcairo-script-interpreter2{a} libcairo2{a} libcairo2-dev{a} libcbor0.10{a} libcdt5{a} libcgraph6{a} libclang-cpp19{a} libclang1-19{a} libcloudproviders0{a} libcolord2{a} libcom-err2{a} libcommons-logging-java{a} libcommons-parent-java{a} libcoordgen-dev{a} libcoordgen3{a} libcups2t64{a} libcurl4t64{a} libdatrie1{a} libdav1d7{a} libdbus-1-3{a} libdconf1{a} libde265-0{a} libdebhelper-perl{a} libdeflate0{a} libdrm-amdgpu1{a} libdrm-common{a} libdrm-intel1{a} libdrm-radeon1{a} libdrm2{a} libedit2{a} libeigen3-dev{a} libelf1t64{a} libepoxy0{a} libevent-2.1-7t64{a} libevent-core-2.1-7t64{a} libevent-dev{a} libevent-extra-2.1-7t64{a} libevent-openssl-2.1-7t64{a} libevent-pthreads-2.1-7t64{a} libexpat1{a} libexpat1-dev{a} libfabric1{a} libffi-dev{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libfmt10{a} libfontbox-java{a} libfontconfig-dev{a} libfontconfig1{a} libfontenc1{a} libfreetype-dev{a} libfreetype6{a} libfribidi0{a} libgav1-1{a} libgbm1{a} libgd3{a} libgdk-pixbuf-2.0-0{a} libgdk-pixbuf2.0-common{a} libgfortran-14-dev{a} libgfortran5{a} libgio-2.0-dev{a} libgio-2.0-dev-bin{a} libgirepository-2.0-0{a} libgl-dev{a} libgl1{a} libgl1-mesa-dri{a} libglapi-mesa{a} libglib2.0-0t64{a} libglib2.0-bin{a} libglib2.0-data{a} libglib2.0-dev{a} libglib2.0-dev-bin{a} libglu1-mesa{a} libglu1-mesa-dev{a} libglvnd0{a} libglx-dev{a} libglx-mesa0{a} libglx0{a} libgraphite2-3{a} libgs-common{a} libgs10{a} libgs10-common{a} libgssapi-krb5-2{a} libgtk-3-0t64{a} libgtk-3-common{a} libgts-0.7-5t64{a} libgvc6{a} libgvpr2{a} libharfbuzz0b{a} libheif-plugin-dav1d{a} libheif-plugin-libde265{a} libheif1{a} libhsa-runtime64-1{a} libhsakmt1{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc15{a} libibmad5{a} libibumad3{a} libibverbs-dev{a} libibverbs1{a} libice-dev{a} libice6{a} libicu-dev{a} libicu72{a} libidn12{a} libijs-0.35{a} libimagequant0{a} libinchi-dev{a} libinchi1.07{a} libjbig0{a} libjbig2dec0{a} libjpeg62-turbo{a} libjs-jquery{a} libjs-jquery-ui{a} libjs-sphinxdoc{a} libjs-underscore{a} libjson-perl{a} libjsoncpp26{a} libk5crypto3{a} libkeyutils1{a} libkpathsea6{a} libkrb5-3{a} libkrb5support0{a} liblab-gamut1{a} liblcms2-2{a} libldap-2.5-0{a} liblerc4{a} libllvm17t64{a} libllvm19{a} libltdl-dev{a} libltdl7{a} liblzo2-2{a} libmaeparser-dev{a} libmaeparser1{a} libmagic-mgc{a} libmagic1t64{a} libmount-dev{a} libmpfi0{a} libmunge2{a} libnghttp2-14{a} libnl-3-200{a} libnl-3-dev{a} libnl-route-3-200{a} libnl-route-3-dev{a} libnotify4{a} libnsl2{a} libnuma-dev{a} libnuma1{a} libopengl-dev{a} libopengl0{a} libopenjp2-7{a} libopenmpi-dev{a} libopenmpi3t64{a} libpam-systemd{a} libpango-1.0-0{a} libpangocairo-1.0-0{a} libpangoft2-1.0-0{a} libpaper-utils{a} libpaper1{a} libpathplan4{a} libpciaccess0{a} libpcre2-16-0{a} libpcre2-32-0{a} libpcre2-dev{a} libpcre2-posix3{a} libpdfbox-java{a} libperl-dev{a} libpipeline1{a} libpixman-1-0{a} libpixman-1-dev{a} libpkgconf3{a} libpmix-dev{a} libpmix2t64{a} libpng-dev{a} libpng16-16t64{a} libpotrace0{a} libproc2-0{a} libpsl5t64{a} libpsm-infinipath1{a} libpsm2-2{a} libptexenc1{a} libpython3-dev{a} libpython3-stdlib{a} libpython3.12-dev{a} libpython3.12-minimal{a} libpython3.12-stdlib{a} libpython3.12t64{a} libpython3.13-minimal{a} libpython3.13-stdlib{a} libraqm0{a} librav1e0.7{a} librdmacm1t64{a} libreadline8t64{a} librhash1{a} librtmp1{a} libsasl2-2{a} libsasl2-modules-db{a} libselinux1-dev{a} libsensors-config{a} libsensors5{a} libsepol-dev{a} libsharpyuv0{a} libsm-dev{a} libsm6{a} libssh2-1t64{a} libsvtav1enc2{a} libsynctex2{a} libsysprof-capture-4-dev{a} libsystemd-shared{a} libteckit0{a} libtexlua53-5{a} libthai-data{a} libthai0{a} libtiff6{a} libtirpc-common{a} libtirpc3t64{a} libtool{a} libuchardet0{a} libucx0{a} libuv1t64{a} libvulkan1{a} libwayland-client0{a} libwayland-cursor0{a} libwayland-egl1{a} libwayland-server0{a} libwebp7{a} libwxbase3.2-1t64{a} libwxgtk-gl3.2-1t64{a} libwxgtk3.2-1t64{a} libwxgtk3.2-dev{a} libx11-6{a} libx11-data{a} libx11-dev{a} libx11-xcb1{a} libxau-dev{a} libxau6{a} libxaw7{a} libxcb-dri2-0{a} libxcb-dri3-0{a} libxcb-glx0{a} libxcb-present0{a} libxcb-randr0{a} libxcb-render0{a} libxcb-render0-dev{a} libxcb-shm0{a} libxcb-shm0-dev{a} libxcb-sync1{a} libxcb-xfixes0{a} libxcb1{a} libxcb1-dev{a} libxcomposite1{a} libxcursor1{a} libxdamage1{a} libxdmcp-dev{a} libxdmcp6{a} libxext-dev{a} libxext6{a} libxfixes3{a} libxi6{a} libxinerama1{a} libxkbcommon0{a} libxml2{a} libxml2-dev{a} libxmu6{a} libxnvctrl0{a} libxpm4{a} libxrandr2{a} libxrender-dev{a} libxrender1{a} libxshmfence1{a} libxt6t64{a} libxtst6{a} libxxf86vm1{a} libyuv0{a} libz3-4{a} libzzip-0-13t64{a} m4{a} man-db{a} media-types{a} mesa-libgallium{a} mpi-default-bin{a} mpi-default-dev{a} native-architecture{a} netbase{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} openssl{a} pkgconf{a} pkgconf-bin{a} po-debconf{a} poppler-data{a} preview-latex-style{a} procps{a} python-babel-localedata{a} python3{a} python3-alabaster{a} python3-all{a} python3-autocommand{a} python3-babel{a} python3-certifi{a} python3-chardet{a} python3-charset-normalizer{a} python3-defusedxml{a} python3-dev{a} python3-docutils{a} python3-idna{a} python3-imagesize{a} python3-inflect{a} python3-jaraco.context{a} python3-jaraco.functools{a} python3-jaraco.text{a} python3-jinja2{a} python3-markupsafe{a} python3-minimal{a} python3-more-itertools{a} python3-packaging{a} python3-pkg-resources{a} python3-pygments{a} python3-requests{a} python3-roman{a} python3-setuptools{a} python3-snowballstemmer{a} python3-sphinx{a} python3-typeguard{a} python3-typing-extensions{a} python3-urllib3{a} python3-zipp{a} python3.12{a} python3.12-dev{a} python3.12-minimal{a} python3.13{a} python3.13-minimal{a} rapidjson-dev{a} readline-common{a} sensible-utils{a} sgml-base{a} shared-mime-info{a} sphinx-common{a} swig{a} systemd{a} systemd-sysv{a} t1utils{a} tex-common{a} texlive-base{a} texlive-binaries{a} texlive-latex-base{a} texlive-latex-extra{a} texlive-latex-recommended{a} texlive-pictures{a} tzdata{a} ucf{a} uuid-dev{a} wx-common{a} wx3.2-headers{a} x11-common{a} x11proto-core-dev{a} x11proto-dev{a} xdg-utils{a} xfonts-encodings{a} xfonts-utils{a} xkb-data{a} xml-core{a} xorg-sgml-doctools{a} xtrans-dev{a} zlib1g-dev{a} The following packages are RECOMMENDED but will NOT be installed: at-spi2-core bzip2-doc chrony curl default-jre dvisvgm fonts-droid-fallback fonts-liberation javascript-common krb5-locales libarchive-cpio-perl libcoarrays-openmpi-dev libfile-mimeinfo-perl libgdk-pixbuf2.0-bin libgtk-3-bin libgts-bin libheif-plugin-aomenc libheif-plugin-x265 libjson-xs-perl libkmod2 libldap-common libmail-sendmail-perl libnet-dbus-perl libnss-systemd libpng-tools librsvg2-common libsasl2-modules libspreadsheet-parseexcel-perl libx11-protocol-perl linux-sysctl-defaults lmodern lynx mesa-vulkan-drivers ntpsec openntpd psmisc publicsuffix python3-pil ruby systemd-cryptsetup systemd-timesyncd texlive-fonts-recommended texlive-plain-generic tk wget x11-utils x11-xserver-utils xauth xdg-user-dirs zip 0 packages upgraded, 534 newly installed, 0 to remove and 0 not upgraded. Need to get 434 MB of archives. After unpacking 1992 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian unstable/main amd64 libapparmor1 amd64 3.1.7-1+b3 [42.1 kB] Get: 2 http://deb.debian.org/debian unstable/main amd64 libsystemd-shared amd64 257~rc2-3 [2133 kB] Get: 3 http://deb.debian.org/debian unstable/main amd64 systemd amd64 257~rc2-3 [3603 kB] Get: 4 http://deb.debian.org/debian unstable/main amd64 systemd-sysv amd64 257~rc2-3 [59.3 kB] Get: 5 http://deb.debian.org/debian unstable/main amd64 libdbus-1-3 amd64 1.14.10-6 [203 kB] Get: 6 http://deb.debian.org/debian unstable/main amd64 dbus-bin amd64 1.14.10-6 [106 kB] Get: 7 http://deb.debian.org/debian unstable/main amd64 dbus-session-bus-common all 1.14.10-6 [79.2 kB] Get: 8 http://deb.debian.org/debian unstable/main amd64 libexpat1 amd64 2.6.4-1 [106 kB] Get: 9 http://deb.debian.org/debian unstable/main amd64 dbus-daemon amd64 1.14.10-6 [185 kB] Get: 10 http://deb.debian.org/debian unstable/main amd64 dbus-system-bus-common all 1.14.10-6 [80.2 kB] Get: 11 http://deb.debian.org/debian unstable/main amd64 dbus amd64 1.14.10-6 [98.5 kB] Get: 12 http://deb.debian.org/debian unstable/main amd64 poppler-data all 0.4.12-1 [1601 kB] Get: 13 http://deb.debian.org/debian unstable/main amd64 libpython3.12-minimal amd64 3.12.7-3 [815 kB] Get: 14 http://deb.debian.org/debian unstable/main amd64 python3.12-minimal amd64 3.12.7-3 [2162 kB] Get: 15 http://deb.debian.org/debian unstable/main amd64 python3-minimal amd64 3.12.7-1 [26.8 kB] Get: 16 http://deb.debian.org/debian unstable/main amd64 media-types all 10.1.0 [26.9 kB] Get: 17 http://deb.debian.org/debian unstable/main amd64 netbase all 6.4 [12.8 kB] Get: 18 http://deb.debian.org/debian unstable/main amd64 tzdata all 2024b-3 [255 kB] Get: 19 http://deb.debian.org/debian unstable/main amd64 libkrb5support0 amd64 1.21.3-3 [32.5 kB] Get: 20 http://deb.debian.org/debian unstable/main amd64 libcom-err2 amd64 1.47.1-1+b1 [23.2 kB] Get: 21 http://deb.debian.org/debian unstable/main amd64 libk5crypto3 amd64 1.21.3-3 [79.9 kB] Get: 22 http://deb.debian.org/debian unstable/main amd64 libkeyutils1 amd64 1.6.3-4 [9092 B] Get: 23 http://deb.debian.org/debian unstable/main amd64 libkrb5-3 amd64 1.21.3-3 [324 kB] Get: 24 http://deb.debian.org/debian unstable/main amd64 libgssapi-krb5-2 amd64 1.21.3-3 [136 kB] Get: 25 http://deb.debian.org/debian unstable/main amd64 libtirpc-common all 1.3.4+ds-1.3 [10.9 kB] Get: 26 http://deb.debian.org/debian unstable/main amd64 libtirpc3t64 amd64 1.3.4+ds-1.3+b1 [83.1 kB] Get: 27 http://deb.debian.org/debian unstable/main amd64 libnsl2 amd64 1.3.0-3+b3 [40.6 kB] Get: 28 http://deb.debian.org/debian unstable/main amd64 readline-common all 8.2-5 [69.3 kB] Get: 29 http://deb.debian.org/debian unstable/main amd64 libreadline8t64 amd64 8.2-5 [169 kB] Get: 30 http://deb.debian.org/debian unstable/main amd64 libpython3.12-stdlib amd64 3.12.7-3 [1966 kB] Get: 31 http://deb.debian.org/debian unstable/main amd64 python3.12 amd64 3.12.7-3 [671 kB] Get: 32 http://deb.debian.org/debian unstable/main amd64 libpython3-stdlib amd64 3.12.7-1 [9712 B] Get: 33 http://deb.debian.org/debian unstable/main amd64 python3 amd64 3.12.7-1 [27.8 kB] Get: 34 http://deb.debian.org/debian unstable/main amd64 libpython3.13-minimal amd64 3.13.0-2 [856 kB] Get: 35 http://deb.debian.org/debian unstable/main amd64 python3.13-minimal amd64 3.13.0-2 [2038 kB] Get: 36 http://deb.debian.org/debian unstable/main amd64 sgml-base all 1.31 [15.4 kB] Get: 37 http://deb.debian.org/debian unstable/main amd64 libproc2-0 amd64 2:4.0.4-6 [64.8 kB] Get: 38 http://deb.debian.org/debian unstable/main amd64 procps amd64 2:4.0.4-6 [879 kB] Get: 39 http://deb.debian.org/debian unstable/main amd64 sensible-utils all 0.0.24 [24.8 kB] Get: 40 http://deb.debian.org/debian unstable/main amd64 openssl amd64 3.3.2-2 [1382 kB] Get: 41 http://deb.debian.org/debian unstable/main amd64 ca-certificates all 20240203 [158 kB] Get: 42 http://deb.debian.org/debian unstable/main amd64 libmagic-mgc amd64 1:5.45-3+b1 [314 kB] Get: 43 http://deb.debian.org/debian unstable/main amd64 libmagic1t64 amd64 1:5.45-3+b1 [108 kB] Get: 44 http://deb.debian.org/debian unstable/main amd64 file amd64 1:5.45-3+b1 [43.3 kB] Get: 45 http://deb.debian.org/debian unstable/main amd64 gettext-base amd64 0.22.5-2 [200 kB] Get: 46 http://deb.debian.org/debian unstable/main amd64 libuchardet0 amd64 0.0.8-1+b2 [68.9 kB] Get: 47 http://deb.debian.org/debian unstable/main amd64 groff-base amd64 1.23.0-5 [1181 kB] Get: 48 http://deb.debian.org/debian unstable/main amd64 libpam-systemd amd64 257~rc2-3 [291 kB] Get: 49 http://deb.debian.org/debian unstable/main amd64 bsdextrautils amd64 2.40.2-11 [91.5 kB] Get: 50 http://deb.debian.org/debian unstable/main amd64 libpipeline1 amd64 1.5.8-1 [42.0 kB] Get: 51 http://deb.debian.org/debian unstable/main amd64 man-db amd64 2.13.0-1 [1420 kB] Get: 52 http://deb.debian.org/debian unstable/main amd64 libedit2 amd64 3.1-20240808-1 [93.9 kB] Get: 53 http://deb.debian.org/debian unstable/main amd64 libcbor0.10 amd64 0.10.2-2 [28.3 kB] Get: 54 http://deb.debian.org/debian unstable/main amd64 libfido2-1 amd64 1.15.0-1+b1 [78.7 kB] Get: 55 http://deb.debian.org/debian unstable/main amd64 openssh-client amd64 1:9.9p1-3 [991 kB] Get: 56 http://deb.debian.org/debian unstable/main amd64 ucf all 3.0043+nmu1 [55.2 kB] Get: 57 http://deb.debian.org/debian unstable/main amd64 libgdk-pixbuf2.0-common all 2.42.12+dfsg-1 [311 kB] Get: 58 http://deb.debian.org/debian unstable/main amd64 libglib2.0-0t64 amd64 2.82.2-3 [1501 kB] Get: 59 http://deb.debian.org/debian unstable/main amd64 libicu72 amd64 72.1-5+b1 [9423 kB] Get: 60 http://deb.debian.org/debian unstable/main amd64 libxml2 amd64 2.12.7+dfsg+really2.9.14-0.2+b1 [699 kB] Get: 61 http://deb.debian.org/debian unstable/main amd64 shared-mime-info amd64 2.4-5+b1 [759 kB] Get: 62 http://deb.debian.org/debian unstable/main amd64 libjpeg62-turbo amd64 1:2.1.5-3+b1 [168 kB] Get: 63 http://deb.debian.org/debian unstable/main amd64 libpng16-16t64 amd64 1.6.44-2 [280 kB] Get: 64 http://deb.debian.org/debian unstable/main amd64 libdeflate0 amd64 1.22-1 [47.3 kB] Get: 65 http://deb.debian.org/debian unstable/main amd64 libjbig0 amd64 2.1-6.1+b2 [32.1 kB] Get: 66 http://deb.debian.org/debian unstable/main amd64 liblerc4 amd64 4.0.0+ds-5 [183 kB] Get: 67 http://deb.debian.org/debian unstable/main amd64 libsharpyuv0 amd64 1.4.0-0.1+b1 [113 kB] Get: 68 http://deb.debian.org/debian unstable/main amd64 libwebp7 amd64 1.4.0-0.1+b1 [313 kB] Get: 69 http://deb.debian.org/debian unstable/main amd64 libtiff6 amd64 4.5.1+git230720-5 [324 kB] Get: 70 http://deb.debian.org/debian unstable/main amd64 libgdk-pixbuf-2.0-0 amd64 2.42.12+dfsg-1+b1 [141 kB] Get: 71 http://deb.debian.org/debian unstable/main amd64 gtk-update-icon-cache amd64 4.16.5+ds-2 [50.3 kB] Get: 72 http://deb.debian.org/debian unstable/main amd64 hicolor-icon-theme all 0.18-1 [12.0 kB] Get: 73 http://deb.debian.org/debian unstable/main amd64 adwaita-icon-theme all 47.0-2 [463 kB] Get: 74 http://deb.debian.org/debian unstable/main amd64 at-spi2-common all 2.54.0-1 [170 kB] Get: 75 http://deb.debian.org/debian unstable/main amd64 m4 amd64 1.4.19-4 [287 kB] Get: 76 http://deb.debian.org/debian unstable/main amd64 autoconf all 2.72-3 [493 kB] Get: 77 http://deb.debian.org/debian unstable/main amd64 autotools-dev all 20220109.1 [51.6 kB] Get: 78 http://deb.debian.org/debian unstable/main amd64 automake all 1:1.16.5-1.3 [823 kB] Get: 79 http://deb.debian.org/debian unstable/main amd64 autopoint all 0.22.5-2 [723 kB] Get: 80 http://deb.debian.org/debian unstable/main amd64 cmake-data all 3.31.1-1 [2267 kB] Get: 81 http://deb.debian.org/debian unstable/main amd64 libarchive13t64 amd64 3.7.4-1.1 [349 kB] Get: 82 http://deb.debian.org/debian unstable/main amd64 libbrotli1 amd64 1.1.0-2+b6 [302 kB] Get: 83 http://deb.debian.org/debian unstable/main amd64 libsasl2-modules-db amd64 2.1.28+dfsg1-8 [19.6 kB] Get: 84 http://deb.debian.org/debian unstable/main amd64 libsasl2-2 amd64 2.1.28+dfsg1-8 [57.3 kB] Get: 85 http://deb.debian.org/debian unstable/main amd64 libldap-2.5-0 amd64 2.5.18+dfsg-3+b1 [188 kB] Get: 86 http://deb.debian.org/debian unstable/main amd64 libnghttp2-14 amd64 1.64.0-1 [75.5 kB] Get: 87 http://deb.debian.org/debian unstable/main amd64 libpsl5t64 amd64 0.21.2-1.1+b1 [57.2 kB] Get: 88 http://deb.debian.org/debian unstable/main amd64 librtmp1 amd64 2.4+20151223.gitfa8646d.1-2+b5 [58.8 kB] Get: 89 http://deb.debian.org/debian unstable/main amd64 libssh2-1t64 amd64 1.11.1-1 [245 kB] Get: 90 http://deb.debian.org/debian unstable/main amd64 libcurl4t64 amd64 8.11.0-1 [351 kB] Get: 91 http://deb.debian.org/debian unstable/main amd64 libjsoncpp26 amd64 1.9.6-3 [81.7 kB] Get: 92 http://deb.debian.org/debian unstable/main amd64 librhash1 amd64 1.4.5-1 [132 kB] Get: 93 http://deb.debian.org/debian unstable/main amd64 libuv1t64 amd64 1.48.0-7 [148 kB] Get: 94 http://deb.debian.org/debian unstable/main amd64 cmake amd64 3.31.1-1 [11.9 MB] Get: 95 http://deb.debian.org/debian unstable/main amd64 dbus-user-session amd64 1.14.10-6 [79.0 kB] Get: 96 http://deb.debian.org/debian unstable/main amd64 libdconf1 amd64 0.40.0-4+b3 [41.9 kB] Get: 97 http://deb.debian.org/debian unstable/main amd64 dconf-service amd64 0.40.0-4+b3 [32.6 kB] Get: 98 http://deb.debian.org/debian unstable/main amd64 dconf-gsettings-backend amd64 0.40.0-4+b3 [28.8 kB] Get: 99 http://deb.debian.org/debian unstable/main amd64 libdebhelper-perl all 13.20 [89.7 kB] Get: 100 http://deb.debian.org/debian unstable/main amd64 libtool all 2.4.7-8 [517 kB] Get: 101 http://deb.debian.org/debian unstable/main amd64 dh-autoreconf all 20 [17.1 kB] Get: 102 http://deb.debian.org/debian unstable/main amd64 libarchive-zip-perl all 1.68-1 [104 kB] Get: 103 http://deb.debian.org/debian unstable/main amd64 libfile-stripnondeterminism-perl all 1.14.0-1 [19.5 kB] Get: 104 http://deb.debian.org/debian unstable/main amd64 dh-strip-nondeterminism all 1.14.0-1 [8448 B] Get: 105 http://deb.debian.org/debian unstable/main amd64 libelf1t64 amd64 0.192-4 [189 kB] Get: 106 http://deb.debian.org/debian unstable/main amd64 dwz amd64 0.15-1+b1 [110 kB] Get: 107 http://deb.debian.org/debian unstable/main amd64 gettext amd64 0.22.5-2 [1601 kB] Get: 108 http://deb.debian.org/debian unstable/main amd64 intltool-debian all 0.35.0+20060710.6 [22.9 kB] Get: 109 http://deb.debian.org/debian unstable/main amd64 po-debconf all 1.0.21+nmu1 [248 kB] Get: 110 http://deb.debian.org/debian unstable/main amd64 debhelper all 13.20 [915 kB] Get: 111 http://deb.debian.org/debian unstable/main amd64 python3-autocommand all 2.2.2-3 [13.6 kB] Get: 112 http://deb.debian.org/debian unstable/main amd64 python3-more-itertools all 10.5.0-1 [63.8 kB] Get: 113 http://deb.debian.org/debian unstable/main amd64 python3-typing-extensions all 4.12.2-2 [73.0 kB] Get: 114 http://deb.debian.org/debian unstable/main amd64 python3-typeguard all 4.4.1-1 [37.0 kB] Get: 115 http://deb.debian.org/debian unstable/main amd64 python3-inflect all 7.3.1-2 [32.4 kB] Get: 116 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.context all 6.0.0-1 [7984 B] Get: 117 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.functools all 4.1.0-1 [12.0 kB] Get: 118 http://deb.debian.org/debian unstable/main amd64 python3-pkg-resources all 75.2.0-1 [213 kB] Get: 119 http://deb.debian.org/debian unstable/main amd64 python3-jaraco.text all 4.0.0-1 [11.4 kB] Get: 120 http://deb.debian.org/debian unstable/main amd64 python3-zipp all 3.21.0-1 [10.6 kB] Get: 121 http://deb.debian.org/debian unstable/main amd64 python3-setuptools all 75.2.0-1 [731 kB] Get: 122 http://deb.debian.org/debian unstable/main amd64 dh-python all 6.20241024 [109 kB] Get: 123 http://deb.debian.org/debian unstable/main amd64 xml-core all 0.19 [20.1 kB] Get: 124 http://deb.debian.org/debian unstable/main amd64 docutils-common all 0.21.2+dfsg-2 [128 kB] Get: 125 http://deb.debian.org/debian unstable/main amd64 libz3-4 amd64 4.13.3-1 [8560 kB] Get: 126 http://deb.debian.org/debian unstable/main amd64 libllvm19 amd64 1:19.1.3-2 [26.0 MB] Get: 127 http://deb.debian.org/debian unstable/main amd64 libclang-cpp19 amd64 1:19.1.3-2 [13.2 MB] Get: 128 http://deb.debian.org/debian unstable/main amd64 libclang1-19 amd64 1:19.1.3-2 [7622 kB] Get: 129 http://deb.debian.org/debian unstable/main amd64 libfmt10 amd64 10.1.1+ds1-4 [127 kB] Get: 130 http://deb.debian.org/debian unstable/main amd64 doxygen amd64 1.9.8+ds-2+b3 [5011 kB] Get: 131 http://deb.debian.org/debian unstable/main amd64 libfreetype6 amd64 2.13.3+dfsg-1 [452 kB] Get: 132 http://deb.debian.org/debian unstable/main amd64 libfontenc1 amd64 1:1.1.8-1+b1 [23.3 kB] Get: 133 http://deb.debian.org/debian unstable/main amd64 x11-common all 1:7.7+23.1 [216 kB] Get: 134 http://deb.debian.org/debian unstable/main amd64 xfonts-encodings all 1:1.0.4-2.2 [577 kB] Get: 135 http://deb.debian.org/debian unstable/main amd64 xfonts-utils amd64 1:7.7+7 [93.3 kB] Get: 136 http://deb.debian.org/debian unstable/main amd64 fonts-urw-base35 all 20200910-8 [10.8 MB] Get: 137 http://deb.debian.org/debian unstable/main amd64 fontconfig-config amd64 2.15.0-1.1+b1 [318 kB] Get: 138 http://deb.debian.org/debian unstable/main amd64 libfontconfig1 amd64 2.15.0-1.1+b1 [391 kB] Get: 139 http://deb.debian.org/debian unstable/main amd64 fontconfig amd64 2.15.0-1.1+b1 [463 kB] Get: 140 http://deb.debian.org/debian unstable/main amd64 fonts-lmodern all 2.005-1 [4540 kB] Get: 141 http://deb.debian.org/debian unstable/main amd64 libgfortran5 amd64 14.2.0-8 [836 kB] Get: 142 http://deb.debian.org/debian unstable/main amd64 libgfortran-14-dev amd64 14.2.0-8 [878 kB] Get: 143 http://deb.debian.org/debian unstable/main amd64 gfortran-14-x86-64-linux-gnu amd64 14.2.0-8 [11.7 MB] Get: 144 http://deb.debian.org/debian unstable/main amd64 gfortran-14 amd64 14.2.0-8 [12.2 kB] Get: 145 http://deb.debian.org/debian unstable/main amd64 libgs-common all 10.04.0~dfsg-1 [148 kB] Get: 146 http://deb.debian.org/debian unstable/main amd64 libgs10-common all 10.04.0~dfsg-1 [474 kB] Get: 147 http://deb.debian.org/debian unstable/main amd64 libavahi-common-data amd64 0.8-13+b3 [112 kB] Get: 148 http://deb.debian.org/debian unstable/main amd64 libavahi-common3 amd64 0.8-13+b3 [43.2 kB] Get: 149 http://deb.debian.org/debian unstable/main amd64 libavahi-client3 amd64 0.8-13+b3 [47.5 kB] Get: 150 http://deb.debian.org/debian unstable/main amd64 libcups2t64 amd64 2.4.10-2 [251 kB] Get: 151 http://deb.debian.org/debian unstable/main amd64 libidn12 amd64 1.42-2+b1 [81.4 kB] Get: 152 http://deb.debian.org/debian unstable/main amd64 libijs-0.35 amd64 0.35-15.1+b2 [15.2 kB] Get: 153 http://deb.debian.org/debian unstable/main amd64 libjbig2dec0 amd64 0.20-1+b3 [65.1 kB] Get: 154 http://deb.debian.org/debian unstable/main amd64 liblcms2-2 amd64 2.16-2 [160 kB] Get: 155 http://deb.debian.org/debian unstable/main amd64 libopenjp2-7 amd64 2.5.0-2+b4 [199 kB] Get: 156 http://deb.debian.org/debian unstable/main amd64 libpaper1 amd64 1.1.29+b2 [12.8 kB] Get: 157 http://deb.debian.org/debian unstable/main amd64 libxau6 amd64 1:1.0.11-1 [20.4 kB] Get: 158 http://deb.debian.org/debian unstable/main amd64 libxdmcp6 amd64 1:1.1.5-1 [27.8 kB] Get: 159 http://deb.debian.org/debian unstable/main amd64 libxcb1 amd64 1.17.0-2+b1 [144 kB] Get: 160 http://deb.debian.org/debian unstable/main amd64 libx11-data all 2:1.8.10-2 [337 kB] Get: 161 http://deb.debian.org/debian unstable/main amd64 libx11-6 amd64 2:1.8.10-2 [813 kB] Get: 162 http://deb.debian.org/debian unstable/main amd64 libice6 amd64 2:1.1.1-1 [65.4 kB] Get: 163 http://deb.debian.org/debian unstable/main amd64 libsm6 amd64 2:1.2.4-1 [35.2 kB] Get: 164 http://deb.debian.org/debian unstable/main amd64 libxt6t64 amd64 1:1.2.1-1.2+b1 [188 kB] Get: 165 http://deb.debian.org/debian unstable/main amd64 libgs10 amd64 10.04.0~dfsg-1 [2563 kB] Get: 166 http://deb.debian.org/debian unstable/main amd64 ghostscript amd64 10.04.0~dfsg-1 [50.3 kB] Get: 167 http://deb.debian.org/debian unstable/main amd64 native-architecture all 0.2.3 [2108 B] Get: 168 http://deb.debian.org/debian unstable/main amd64 libgirepository-2.0-0 amd64 2.82.2-3 [139 kB] Get: 169 http://deb.debian.org/debian unstable/main amd64 girepository-tools amd64 2.82.2-3 [145 kB] Get: 170 http://deb.debian.org/debian unstable/main amd64 libann0 amd64 1.1.2+doc-9+b1 [25.1 kB] Get: 171 http://deb.debian.org/debian unstable/main amd64 libcdt5 amd64 2.42.4-2+b1 [40.5 kB] Get: 172 http://deb.debian.org/debian unstable/main amd64 libcgraph6 amd64 2.42.4-2+b1 [64.2 kB] Get: 173 http://deb.debian.org/debian unstable/main amd64 libaom3 amd64 3.11.0-1 [1879 kB] Get: 174 http://deb.debian.org/debian unstable/main amd64 libdav1d7 amd64 1.5.0-1+b1 [550 kB] Get: 175 http://deb.debian.org/debian unstable/main amd64 libabsl20230802 amd64 20230802.1-4 [464 kB] Get: 176 http://deb.debian.org/debian unstable/main amd64 libgav1-1 amd64 0.19.0-2+b2 [350 kB] Get: 177 http://deb.debian.org/debian unstable/main amd64 librav1e0.7 amd64 0.7.1-7+b2 [936 kB] Get: 178 http://deb.debian.org/debian unstable/main amd64 libsvtav1enc2 amd64 2.2.1+dfsg-2 [2173 kB] Get: 179 http://deb.debian.org/debian unstable/main amd64 libyuv0 amd64 0.0.1897.20241115-1 [172 kB] Get: 180 http://deb.debian.org/debian unstable/main amd64 libavif16 amd64 1.1.1-1 [117 kB] Get: 181 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-dav1d amd64 1.19.3-1 [11.2 kB] Get: 182 http://deb.debian.org/debian unstable/main amd64 libde265-0 amd64 1.0.15-1+b2 [189 kB] Get: 183 http://deb.debian.org/debian unstable/main amd64 libheif-plugin-libde265 amd64 1.19.3-1 [15.0 kB] Get: 184 http://deb.debian.org/debian unstable/main amd64 libheif1 amd64 1.19.3-1 [489 kB] Get: 185 http://deb.debian.org/debian unstable/main amd64 libimagequant0 amd64 2.18.0-1+b2 [35.2 kB] Get: 186 http://deb.debian.org/debian unstable/main amd64 libfribidi0 amd64 1.0.15-1 [71.8 kB] Get: 187 http://deb.debian.org/debian unstable/main amd64 libgraphite2-3 amd64 1.3.14-2+b1 [75.4 kB] Get: 188 http://deb.debian.org/debian unstable/main amd64 libharfbuzz0b amd64 10.0.1-1 [477 kB] Get: 189 http://deb.debian.org/debian unstable/main amd64 libraqm0 amd64 0.10.1-1+b2 [14.1 kB] Get: 190 http://deb.debian.org/debian unstable/main amd64 libxpm4 amd64 1:3.5.17-1+b2 [56.3 kB] Get: 191 http://deb.debian.org/debian unstable/main amd64 libgd3 amd64 2.3.3-12+b1 [126 kB] Get: 192 http://deb.debian.org/debian unstable/main amd64 libgts-0.7-5t64 amd64 0.7.6+darcs121130-5.2+b1 [160 kB] Get: 193 http://deb.debian.org/debian unstable/main amd64 libpixman-1-0 amd64 0.44.0-3 [248 kB] Get: 194 http://deb.debian.org/debian unstable/main amd64 libxcb-render0 amd64 1.17.0-2+b1 [115 kB] Get: 195 http://deb.debian.org/debian unstable/main amd64 libxcb-shm0 amd64 1.17.0-2+b1 [105 kB] Get: 196 http://deb.debian.org/debian unstable/main amd64 libxext6 amd64 2:1.3.4-1+b2 [50.5 kB] Get: 197 http://deb.debian.org/debian unstable/main amd64 libxrender1 amd64 1:0.9.10-1.1+b2 [27.8 kB] Get: 198 http://deb.debian.org/debian unstable/main amd64 libcairo2 amd64 1.18.2-2 [535 kB] Get: 199 http://deb.debian.org/debian unstable/main amd64 libltdl7 amd64 2.4.7-8 [393 kB] Get: 200 http://deb.debian.org/debian unstable/main amd64 libthai-data all 0.1.29-2 [168 kB] Get: 201 http://deb.debian.org/debian unstable/main amd64 libdatrie1 amd64 0.2.13-3+b1 [38.1 kB] Get: 202 http://deb.debian.org/debian unstable/main amd64 libthai0 amd64 0.1.29-2+b1 [49.4 kB] Get: 203 http://deb.debian.org/debian unstable/main amd64 libpango-1.0-0 amd64 1.54.0+ds-3 [223 kB] Get: 204 http://deb.debian.org/debian unstable/main amd64 libpangoft2-1.0-0 amd64 1.54.0+ds-3 [54.2 kB] Get: 205 http://deb.debian.org/debian unstable/main amd64 libpangocairo-1.0-0 amd64 1.54.0+ds-3 [35.2 kB] Get: 206 http://deb.debian.org/debian unstable/main amd64 libpathplan4 amd64 2.42.4-2+b1 [42.8 kB] Get: 207 http://deb.debian.org/debian unstable/main amd64 libgvc6 amd64 2.42.4-2+b1 [685 kB] Get: 208 http://deb.debian.org/debian unstable/main amd64 libgvpr2 amd64 2.42.4-2+b1 [193 kB] Get: 209 http://deb.debian.org/debian unstable/main amd64 liblab-gamut1 amd64 2.42.4-2+b1 [198 kB] Get: 210 http://deb.debian.org/debian unstable/main amd64 libxmu6 amd64 2:1.1.3-3+b3 [58.8 kB] Get: 211 http://deb.debian.org/debian unstable/main amd64 libxaw7 amd64 2:1.0.16-1 [212 kB] Get: 212 http://deb.debian.org/debian unstable/main amd64 graphviz amd64 2.42.4-2+b1 [616 kB] Get: 213 http://deb.debian.org/debian unstable/main amd64 libnl-3-200 amd64 3.7.0-0.3+b1 [59.4 kB] Get: 214 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-200 amd64 3.7.0-0.3+b1 [182 kB] Get: 215 http://deb.debian.org/debian unstable/main amd64 libibverbs1 amd64 52.0-2+b1 [62.2 kB] Get: 216 http://deb.debian.org/debian unstable/main amd64 ibverbs-providers amd64 52.0-2+b1 [343 kB] Get: 217 http://deb.debian.org/debian unstable/main amd64 icu-devtools amd64 72.1-5+b1 [210 kB] Get: 218 http://deb.debian.org/debian unstable/main amd64 libllvm17t64 amd64 1:17.0.6-18 [23.6 MB] Get: 219 http://deb.debian.org/debian unstable/main amd64 libamd-comgr2 amd64 6.0+git20231212.4510c28+dfsg-3+b2 [13.0 MB] Get: 220 http://deb.debian.org/debian unstable/main amd64 libdrm-common all 2.4.123-1 [8084 B] Get: 221 http://deb.debian.org/debian unstable/main amd64 libdrm2 amd64 2.4.123-1 [38.7 kB] Get: 222 http://deb.debian.org/debian unstable/main amd64 libdrm-amdgpu1 amd64 2.4.123-1 [22.3 kB] Get: 223 http://deb.debian.org/debian unstable/main amd64 libnuma1 amd64 2.0.18-1+b1 [22.3 kB] Get: 224 http://deb.debian.org/debian unstable/main amd64 libhsakmt1 amd64 6.1.2+ds-1 [59.8 kB] Get: 225 http://deb.debian.org/debian unstable/main amd64 libhsa-runtime64-1 amd64 6.1.2-2 [535 kB] Get: 226 http://deb.debian.org/debian unstable/main amd64 libamdhip64-5 amd64 5.7.1-5 [8877 kB] Get: 227 http://deb.debian.org/debian unstable/main amd64 libapache-pom-java all 33-2 [5852 B] Get: 228 http://deb.debian.org/debian unstable/main amd64 libatk1.0-0t64 amd64 2.54.0-1 [51.2 kB] Get: 229 http://deb.debian.org/debian unstable/main amd64 libxi6 amd64 2:1.8.2-1 [78.9 kB] Get: 230 http://deb.debian.org/debian unstable/main amd64 libatspi2.0-0t64 amd64 2.54.0-1 [76.4 kB] Get: 231 http://deb.debian.org/debian unstable/main amd64 libatk-bridge2.0-0t64 amd64 2.54.0-1 [67.6 kB] Get: 232 http://deb.debian.org/debian unstable/main amd64 uuid-dev amd64 2.40.2-11 [47.2 kB] Get: 233 http://deb.debian.org/debian unstable/main amd64 libblkid-dev amd64 2.40.2-11 [204 kB] Get: 234 http://deb.debian.org/debian unstable/main amd64 libboost1.83-dev amd64 1.83.0-3.2+b1 [10.6 MB] Get: 235 http://deb.debian.org/debian unstable/main amd64 libboost-atomic1.83.0 amd64 1.83.0-3.2+b1 [234 kB] Get: 236 http://deb.debian.org/debian unstable/main amd64 libboost-atomic1.83-dev amd64 1.83.0-3.2+b1 [235 kB] Get: 237 http://deb.debian.org/debian unstable/main amd64 libboost-atomic-dev amd64 1.83.0.2+b2 [3904 B] Get: 238 http://deb.debian.org/debian unstable/main amd64 libboost-chrono1.83.0t64 amd64 1.83.0-3.2+b1 [240 kB] Get: 239 http://deb.debian.org/debian unstable/main amd64 libboost-chrono1.83-dev amd64 1.83.0-3.2+b1 [246 kB] Get: 240 http://deb.debian.org/debian unstable/main amd64 libboost-chrono-dev amd64 1.83.0.2+b2 [4224 B] Get: 241 http://deb.debian.org/debian unstable/main amd64 libboost-container1.83.0 amd64 1.83.0-3.2+b1 [259 kB] Get: 242 http://deb.debian.org/debian unstable/main amd64 libboost-container1.83-dev amd64 1.83.0-3.2+b1 [264 kB] Get: 243 http://deb.debian.org/debian unstable/main amd64 libboost-container-dev amd64 1.83.0.2+b2 [4072 B] Get: 244 http://deb.debian.org/debian unstable/main amd64 libboost-date-time1.83.0 amd64 1.83.0-3.2+b1 [230 kB] Get: 245 http://deb.debian.org/debian unstable/main amd64 libboost-serialization1.83.0 amd64 1.83.0-3.2+b1 [334 kB] Get: 246 http://deb.debian.org/debian unstable/main amd64 libboost-serialization1.83-dev amd64 1.83.0-3.2+b1 [373 kB] Get: 247 http://deb.debian.org/debian unstable/main amd64 libboost-date-time1.83-dev amd64 1.83.0-3.2+b1 [239 kB] Get: 248 http://deb.debian.org/debian unstable/main amd64 libboost-system1.83.0 amd64 1.83.0-3.2+b1 [230 kB] Get: 249 http://deb.debian.org/debian unstable/main amd64 libboost-system1.83-dev amd64 1.83.0-3.2+b1 [232 kB] Get: 250 http://deb.debian.org/debian unstable/main amd64 libboost-thread1.83.0 amd64 1.83.0-3.2+b1 [269 kB] Get: 251 http://deb.debian.org/debian unstable/main amd64 libboost-thread1.83-dev amd64 1.83.0-3.2+b1 [277 kB] Get: 252 http://deb.debian.org/debian unstable/main amd64 libboost-context1.83.0 amd64 1.83.0-3.2+b1 [231 kB] Get: 253 http://deb.debian.org/debian unstable/main amd64 libboost-context1.83-dev amd64 1.83.0-3.2+b1 [233 kB] Get: 254 http://deb.debian.org/debian unstable/main amd64 libboost-context-dev amd64 1.83.0.2+b2 [3804 B] Get: 255 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine1.83.0 amd64 1.83.0-3.2+b1 [234 kB] Get: 256 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine1.83-dev amd64 1.83.0-3.2+b1 [236 kB] Get: 257 http://deb.debian.org/debian unstable/main amd64 libboost-coroutine-dev amd64 1.83.0.2+b2 [3868 B] Get: 258 http://deb.debian.org/debian unstable/main amd64 libboost-date-time-dev amd64 1.83.0.2+b2 [3596 B] Get: 259 http://deb.debian.org/debian unstable/main amd64 libboost-dev amd64 1.83.0.2+b2 [3836 B] Get: 260 http://deb.debian.org/debian unstable/main amd64 libboost-exception1.83-dev amd64 1.83.0-3.2+b1 [230 kB] Get: 261 http://deb.debian.org/debian unstable/main amd64 libboost-exception-dev amd64 1.83.0.2+b2 [3584 B] Get: 262 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem1.83.0 amd64 1.83.0-3.2+b1 [282 kB] Get: 263 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem1.83-dev amd64 1.83.0-3.2+b1 [298 kB] Get: 264 http://deb.debian.org/debian unstable/main amd64 libboost-fiber1.83.0 amd64 1.83.0-3.2+b1 [254 kB] Get: 265 http://deb.debian.org/debian unstable/main amd64 libboost-fiber1.83-dev amd64 1.83.0-3.2+b1 [265 kB] Get: 266 http://deb.debian.org/debian unstable/main amd64 libboost-fiber-dev amd64 1.83.0.2+b2 [4028 B] Get: 267 http://deb.debian.org/debian unstable/main amd64 libboost-filesystem-dev amd64 1.83.0.2+b2 [3628 B] Get: 268 http://deb.debian.org/debian unstable/main amd64 libboost-graph1.83.0 amd64 1.83.0-3.2+b1 [359 kB] Get: 269 http://deb.debian.org/debian unstable/main amd64 libboost-regex1.83.0 amd64 1.83.0-3.2+b1 [330 kB] Get: 270 http://deb.debian.org/debian unstable/main amd64 libicu-dev amd64 72.1-5+b1 [10.4 MB] Get: 271 http://deb.debian.org/debian unstable/main amd64 libboost-regex1.83-dev amd64 1.83.0-3.2+b1 [346 kB] Get: 272 http://deb.debian.org/debian unstable/main amd64 libboost-test1.83.0 amd64 1.83.0-3.2+b1 [471 kB] Get: 273 http://deb.debian.org/debian unstable/main amd64 libboost-test1.83-dev amd64 1.83.0-3.2+b1 [541 kB] Get: 274 http://deb.debian.org/debian unstable/main amd64 libboost-graph1.83-dev amd64 1.83.0-3.2+b1 [383 kB] Get: 275 http://deb.debian.org/debian unstable/main amd64 libboost-graph-dev amd64 1.83.0.2+b2 [3700 B] Get: 276 http://deb.debian.org/debian unstable/main amd64 libevent-core-2.1-7t64 amd64 2.1.12-stable-10+b1 [132 kB] Get: 277 http://deb.debian.org/debian unstable/main amd64 libevent-pthreads-2.1-7t64 amd64 2.1.12-stable-10+b1 [54.3 kB] Get: 278 http://deb.debian.org/debian unstable/main amd64 libpsm-infinipath1 amd64 3.3+20.604758e7-6.3 [170 kB] Get: 279 http://deb.debian.org/debian unstable/main amd64 libpsm2-2 amd64 11.2.185-2.1 [181 kB] Get: 280 http://deb.debian.org/debian unstable/main amd64 librdmacm1t64 amd64 52.0-2+b1 [70.4 kB] Get: 281 http://deb.debian.org/debian unstable/main amd64 libfabric1 amd64 1.17.0-3.1 [631 kB] Get: 282 http://deb.debian.org/debian unstable/main amd64 libhwloc15 amd64 2.11.2-1 [164 kB] Get: 283 http://deb.debian.org/debian unstable/main amd64 libmunge2 amd64 0.5.15-4+b1 [20.0 kB] Get: 284 http://deb.debian.org/debian unstable/main amd64 libpciaccess0 amd64 0.17-3+b2 [51.9 kB] Get: 285 http://deb.debian.org/debian unstable/main amd64 libxnvctrl0 amd64 535.171.04-1+b1 [14.2 kB] Get: 286 http://deb.debian.org/debian unstable/main amd64 ocl-icd-libopencl1 amd64 2.3.2-1+b2 [40.2 kB] Get: 287 http://deb.debian.org/debian unstable/main amd64 libhwloc-plugins amd64 2.11.2-1 [18.1 kB] Get: 288 http://deb.debian.org/debian unstable/main amd64 libpmix2t64 amd64 5.0.4-1 [661 kB] Get: 289 http://deb.debian.org/debian unstable/main amd64 libibumad3 amd64 52.0-2+b1 [28.2 kB] Get: 290 http://deb.debian.org/debian unstable/main amd64 libibmad5 amd64 52.0-2+b1 [43.4 kB] Get: 291 http://deb.debian.org/debian unstable/main amd64 libucx0 amd64 1.17.0+ds-3 [1130 kB] Get: 292 http://deb.debian.org/debian unstable/main amd64 libopenmpi3t64 amd64 5.0.5-6 [2006 kB] Get: 293 http://deb.debian.org/debian unstable/main amd64 libboost-mpi1.83.0 amd64 1.83.0-3.2+b1 [271 kB] Get: 294 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel1.83.0 amd64 1.83.0-3.2+b1 [280 kB] Get: 295 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel1.83-dev amd64 1.83.0-3.2+b1 [284 kB] Get: 296 http://deb.debian.org/debian unstable/main amd64 libboost-graph-parallel-dev amd64 1.83.0.2+b2 [3728 B] Get: 297 http://deb.debian.org/debian unstable/main amd64 libboost-iostreams1.83-dev amd64 1.83.0-3.2+b1 [261 kB] Get: 298 http://deb.debian.org/debian unstable/main amd64 libboost-iostreams-dev amd64 1.83.0.2+b2 [3580 B] Get: 299 http://deb.debian.org/debian unstable/main amd64 libboost-json1.83.0 amd64 1.83.0-3.2+b1 [357 kB] Get: 300 http://deb.debian.org/debian unstable/main amd64 libboost-json1.83-dev amd64 1.83.0-3.2+b1 [374 kB] Get: 301 http://deb.debian.org/debian unstable/main amd64 libboost-json-dev amd64 1.83.0.2+b2 [3704 B] Get: 302 http://deb.debian.org/debian unstable/main amd64 libboost-locale1.83.0 amd64 1.83.0-3.2+b1 [473 kB] Get: 303 http://deb.debian.org/debian unstable/main amd64 libboost-locale1.83-dev amd64 1.83.0-3.2+b1 [555 kB] Get: 304 http://deb.debian.org/debian unstable/main amd64 libboost-locale-dev amd64 1.83.0.2+b2 [3924 B] Get: 305 http://deb.debian.org/debian unstable/main amd64 libboost-log1.83.0 amd64 1.83.0-3.2+b1 [709 kB] Get: 306 http://deb.debian.org/debian unstable/main amd64 libboost-log1.83-dev amd64 1.83.0-3.2+b1 [879 kB] Get: 307 http://deb.debian.org/debian unstable/main amd64 libboost-log-dev amd64 1.83.0.2+b2 [3796 B] Get: 308 http://deb.debian.org/debian unstable/main amd64 libboost-math1.83.0 amd64 1.83.0-3.2+b1 [524 kB] Get: 309 http://deb.debian.org/debian unstable/main amd64 libboost-math1.83-dev amd64 1.83.0-3.2+b1 [571 kB] Get: 310 http://deb.debian.org/debian unstable/main amd64 libboost-math-dev amd64 1.83.0.2+b2 [3796 B] Get: 311 http://deb.debian.org/debian unstable/main amd64 openmpi-common all 5.0.5-6 [95.0 kB] Get: 312 http://deb.debian.org/debian unstable/main amd64 libnl-3-dev amd64 3.7.0-0.3+b1 [100 kB] Get: 313 http://deb.debian.org/debian unstable/main amd64 libnl-route-3-dev amd64 3.7.0-0.3+b1 [200 kB] Get: 314 http://deb.debian.org/debian unstable/main amd64 libibverbs-dev amd64 52.0-2+b1 [636 kB] Get: 315 http://deb.debian.org/debian unstable/main amd64 libnuma-dev amd64 2.0.18-1+b1 [36.6 kB] Get: 316 http://deb.debian.org/debian unstable/main amd64 libltdl-dev amd64 2.4.7-8 [165 kB] Get: 317 http://deb.debian.org/debian unstable/main amd64 libhwloc-dev amd64 2.11.2-1 [254 kB] Get: 318 http://deb.debian.org/debian unstable/main amd64 libevent-2.1-7t64 amd64 2.1.12-stable-10+b1 [182 kB] Get: 319 http://deb.debian.org/debian unstable/main amd64 libevent-extra-2.1-7t64 amd64 2.1.12-stable-10+b1 [108 kB] Get: 320 http://deb.debian.org/debian unstable/main amd64 libevent-openssl-2.1-7t64 amd64 2.1.12-stable-10+b1 [61.1 kB] Get: 321 http://deb.debian.org/debian unstable/main amd64 libevent-dev amd64 2.1.12-stable-10+b1 [305 kB] Get: 322 http://deb.debian.org/debian unstable/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1+b1 [920 kB] Get: 323 http://deb.debian.org/debian unstable/main amd64 python3-defusedxml all 0.7.1-2 [43.3 kB] Get: 324 http://deb.debian.org/debian unstable/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [326 kB] Get: 325 http://deb.debian.org/debian unstable/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [116 kB] Get: 326 http://deb.debian.org/debian unstable/main amd64 libjs-sphinxdoc all 7.4.7-4 [158 kB] Get: 327 http://deb.debian.org/debian unstable/main amd64 libjson-perl all 4.10000-1 [87.5 kB] Get: 328 http://deb.debian.org/debian unstable/main amd64 sphinx-common all 7.4.7-4 [731 kB] Get: 329 http://deb.debian.org/debian unstable/main amd64 python3-alabaster all 0.7.16-0.1 [27.9 kB] Get: 330 http://deb.debian.org/debian unstable/main amd64 python-babel-localedata all 2.16.0-1 [5696 kB] Get: 331 http://deb.debian.org/debian unstable/main amd64 python3-babel all 2.16.0-1 [114 kB] Get: 332 http://deb.debian.org/debian unstable/main amd64 python3-roman all 4.2-1 [10.4 kB] Get: 333 http://deb.debian.org/debian unstable/main amd64 python3-docutils all 0.21.2+dfsg-2 [403 kB] Get: 334 http://deb.debian.org/debian unstable/main amd64 python3-imagesize all 1.4.1-1 [6688 B] Get: 335 http://deb.debian.org/debian unstable/main amd64 python3-markupsafe amd64 2.1.5-1+b2 [13.9 kB] Get: 336 http://deb.debian.org/debian unstable/main amd64 python3-jinja2 all 3.1.3-1 [119 kB] Get: 337 http://deb.debian.org/debian unstable/main amd64 python3-packaging all 24.2-1 [55.3 kB] Get: 338 http://deb.debian.org/debian unstable/main amd64 python3-pygments all 2.18.0+dfsg-1 [836 kB] Get: 339 http://deb.debian.org/debian unstable/main amd64 python3-certifi all 2024.8.30+dfsg-1 [9576 B] Get: 340 http://deb.debian.org/debian unstable/main amd64 python3-charset-normalizer amd64 3.4.0-1+b1 [140 kB] Get: 341 http://deb.debian.org/debian unstable/main amd64 python3-idna all 3.8-2 [41.6 kB] Get: 342 http://deb.debian.org/debian unstable/main amd64 python3-urllib3 all 2.0.7-2 [111 kB] Get: 343 http://deb.debian.org/debian unstable/main amd64 python3-chardet all 5.2.0+dfsg-1 [107 kB] Get: 344 http://deb.debian.org/debian unstable/main amd64 python3-requests all 2.32.3+dfsg-1 [71.9 kB] Get: 345 http://deb.debian.org/debian unstable/main amd64 python3-snowballstemmer all 2.2.0-4 [58.0 kB] Get: 346 http://deb.debian.org/debian unstable/main amd64 python3-sphinx all 7.4.7-4 [588 kB] Get: 347 http://deb.debian.org/debian unstable/main amd64 libpmix-dev amd64 5.0.4-1 [3972 kB] Get: 348 http://deb.debian.org/debian unstable/main amd64 libjs-jquery-ui all 1.13.2+dfsg-1 [250 kB] Get: 349 http://deb.debian.org/debian unstable/main amd64 openmpi-bin amd64 5.0.5-6 [188 kB] Get: 350 http://deb.debian.org/debian unstable/main amd64 libopenmpi-dev amd64 5.0.5-6 [1087 kB] Get: 351 http://deb.debian.org/debian unstable/main amd64 mpi-default-dev amd64 1.17 [3148 B] Get: 352 http://deb.debian.org/debian unstable/main amd64 libboost-mpi1.83-dev amd64 1.83.0-3.2+b1 [290 kB] Get: 353 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-dev amd64 1.83.0.2+b2 [3680 B] Get: 354 http://deb.debian.org/debian unstable/main amd64 libboost-python1.83.0 amd64 1.83.0-3.2+b1 [320 kB] Get: 355 http://deb.debian.org/debian unstable/main amd64 mpi-default-bin amd64 1.17 [2372 B] Get: 356 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python1.83.0 amd64 1.83.0-3.2+b1 [358 kB] Get: 357 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python1.83-dev amd64 1.83.0-3.2+b1 [237 kB] Get: 358 http://deb.debian.org/debian unstable/main amd64 libboost-mpi-python-dev amd64 1.83.0.2+b2 [3712 B] Get: 359 http://deb.debian.org/debian unstable/main amd64 libboost-nowide1.83.0 amd64 1.83.0-3.2+b1 [234 kB] Get: 360 http://deb.debian.org/debian unstable/main amd64 libboost-nowide1.83-dev amd64 1.83.0-3.2+b1 [236 kB] Get: 361 http://deb.debian.org/debian unstable/main amd64 libboost-nowide-dev amd64 1.83.0.2+b2 [3668 B] Get: 362 http://deb.debian.org/debian unstable/main amd64 libboost-numpy1.83.0 amd64 1.83.0-3.2+b1 [242 kB] Get: 363 http://deb.debian.org/debian unstable/main amd64 libboost-numpy1.83-dev amd64 1.83.0-3.2+b1 [246 kB] Get: 364 http://deb.debian.org/debian unstable/main amd64 libboost-numpy-dev amd64 1.83.0.2+b2 [3644 B] Get: 365 http://deb.debian.org/debian unstable/main amd64 libboost-program-options1.83.0 amd64 1.83.0-3.2+b1 [347 kB] Get: 366 http://deb.debian.org/debian unstable/main amd64 libboost-program-options1.83-dev amd64 1.83.0-3.2+b1 [376 kB] Get: 367 http://deb.debian.org/debian unstable/main amd64 libboost-program-options-dev amd64 1.83.0.2+b2 [3612 B] Get: 368 http://deb.debian.org/debian unstable/main amd64 libpython3.12t64 amd64 3.12.7-3 [2153 kB] Get: 369 http://deb.debian.org/debian unstable/main amd64 libexpat1-dev amd64 2.6.4-1 [158 kB] Get: 370 http://deb.debian.org/debian unstable/main amd64 libpython3.12-dev amd64 3.12.7-3 [5124 kB] Get: 371 http://deb.debian.org/debian unstable/main amd64 libpython3-dev amd64 3.12.7-1 [9976 B] Get: 372 http://deb.debian.org/debian unstable/main amd64 python3.12-dev amd64 3.12.7-3 [505 kB] Get: 373 http://deb.debian.org/debian unstable/main amd64 python3-dev amd64 3.12.7-1 [26.1 kB] Get: 374 http://deb.debian.org/debian unstable/main amd64 libboost-python1.83-dev amd64 1.83.0-3.2+b1 [328 kB] Get: 375 http://deb.debian.org/debian unstable/main amd64 libboost-python-dev amd64 1.83.0.2+b2 [3892 B] Get: 376 http://deb.debian.org/debian unstable/main amd64 libboost-random1.83.0 amd64 1.83.0-3.2+b1 [238 kB] Get: 377 http://deb.debian.org/debian unstable/main amd64 libboost-random1.83-dev amd64 1.83.0-3.2+b1 [241 kB] Get: 378 http://deb.debian.org/debian unstable/main amd64 libboost-random-dev amd64 1.83.0.2+b2 [3592 B] Get: 379 http://deb.debian.org/debian unstable/main amd64 libboost-regex-dev amd64 1.83.0.2+b2 [3864 B] Get: 380 http://deb.debian.org/debian unstable/main amd64 libboost-serialization-dev amd64 1.83.0.2+b2 [3832 B] Get: 381 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace1.83.0 amd64 1.83.0-3.2+b1 [283 kB] Get: 382 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace1.83-dev amd64 1.83.0-3.2+b1 [245 kB] Get: 383 http://deb.debian.org/debian unstable/main amd64 libboost-stacktrace-dev amd64 1.83.0.2+b2 [3592 B] Get: 384 http://deb.debian.org/debian unstable/main amd64 libboost-system-dev amd64 1.83.0.2+b2 [3736 B] Get: 385 http://deb.debian.org/debian unstable/main amd64 libboost-test-dev amd64 1.83.0.2+b2 [3628 B] Get: 386 http://deb.debian.org/debian unstable/main amd64 libboost-thread-dev amd64 1.83.0.2+b2 [3624 B] Get: 387 http://deb.debian.org/debian unstable/main amd64 libboost-timer1.83.0 amd64 1.83.0-3.2+b1 [235 kB] Get: 388 http://deb.debian.org/debian unstable/main amd64 libboost-timer1.83-dev amd64 1.83.0-3.2+b1 [237 kB] Get: 389 http://deb.debian.org/debian unstable/main amd64 libboost-timer-dev amd64 1.83.0.2+b2 [3716 B] Get: 390 http://deb.debian.org/debian unstable/main amd64 libboost1.83-tools-dev amd64 1.83.0-3.2+b1 [1529 kB] Get: 391 http://deb.debian.org/debian unstable/main amd64 libboost-tools-dev amd64 1.83.0.2+b2 [3768 B] Get: 392 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure1.83.0 amd64 1.83.0-3.2+b1 [245 kB] Get: 393 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure1.83-dev amd64 1.83.0-3.2+b1 [249 kB] Get: 394 http://deb.debian.org/debian unstable/main amd64 libboost-type-erasure-dev amd64 1.83.0.2+b2 [3688 B] Get: 395 http://deb.debian.org/debian unstable/main amd64 libboost-url1.83.0 amd64 1.83.0-3.2+b1 [336 kB] Get: 396 http://deb.debian.org/debian unstable/main amd64 libboost-url1.83-dev amd64 1.83.0-3.2+b1 [421 kB] Get: 397 http://deb.debian.org/debian unstable/main amd64 libboost-url-dev amd64 1.83.0.2+b2 [3732 B] Get: 398 http://deb.debian.org/debian unstable/main amd64 libboost-wave1.83.0 amd64 1.83.0-3.2+b1 [437 kB] Get: 399 http://deb.debian.org/debian unstable/main amd64 libboost-wave1.83-dev amd64 1.83.0-3.2+b1 [486 kB] Get: 400 http://deb.debian.org/debian unstable/main amd64 libboost-wave-dev amd64 1.83.0.2+b2 [3624 B] Get: 401 http://deb.debian.org/debian unstable/main amd64 libboost-all-dev amd64 1.83.0.2+b2 [3936 B] Get: 402 http://deb.debian.org/debian unstable/main amd64 libbrotli-dev amd64 1.1.0-2+b6 [316 kB] Get: 403 http://deb.debian.org/debian unstable/main amd64 libbz2-dev amd64 1.0.8-6 [31.4 kB] Get: 404 http://deb.debian.org/debian unstable/main amd64 libcairo-gobject2 amd64 1.18.2-2 [130 kB] Get: 405 http://deb.debian.org/debian unstable/main amd64 liblzo2-2 amd64 2.10-3+b1 [55.1 kB] Get: 406 http://deb.debian.org/debian unstable/main amd64 libcairo-script-interpreter2 amd64 1.18.2-2 [58.8 kB] Get: 407 http://deb.debian.org/debian unstable/main amd64 libpng-dev amd64 1.6.44-2 [366 kB] Get: 408 http://deb.debian.org/debian unstable/main amd64 libfreetype-dev amd64 2.13.3+dfsg-1 [622 kB] Get: 409 http://deb.debian.org/debian unstable/main amd64 libpkgconf3 amd64 1.8.1-4 [36.4 kB] Get: 410 http://deb.debian.org/debian unstable/main amd64 pkgconf-bin amd64 1.8.1-4 [30.2 kB] Get: 411 http://deb.debian.org/debian unstable/main amd64 pkgconf amd64 1.8.1-4 [26.2 kB] Get: 412 http://deb.debian.org/debian unstable/main amd64 libfontconfig-dev amd64 2.15.0-1.1+b1 [414 kB] Get: 413 http://deb.debian.org/debian unstable/main amd64 libffi-dev amd64 3.4.6-1 [60.6 kB] Get: 414 http://deb.debian.org/debian unstable/main amd64 libsepol-dev amd64 3.7-1 [370 kB] Get: 415 http://deb.debian.org/debian unstable/main amd64 libpcre2-16-0 amd64 10.44-4 [261 kB] Get: 416 http://deb.debian.org/debian unstable/main amd64 libpcre2-32-0 amd64 10.44-4 [248 kB] Get: 417 http://deb.debian.org/debian unstable/main amd64 libpcre2-posix3 amd64 10.44-4 [60.3 kB] Get: 418 http://deb.debian.org/debian unstable/main amd64 libpcre2-dev amd64 10.44-4 [790 kB] Get: 419 http://deb.debian.org/debian unstable/main amd64 libselinux1-dev amd64 3.7-3+b1 [160 kB] Get: 420 http://deb.debian.org/debian unstable/main amd64 libmount-dev amd64 2.40.2-11 [29.0 kB] Get: 421 http://deb.debian.org/debian unstable/main amd64 libsysprof-capture-4-dev amd64 47.1-1 [47.6 kB] Get: 422 http://deb.debian.org/debian unstable/main amd64 libgio-2.0-dev amd64 2.82.2-3 [1675 kB] Get: 423 http://deb.debian.org/debian unstable/main amd64 libglib2.0-data all 2.82.2-3 [1275 kB] Get: 424 http://deb.debian.org/debian unstable/main amd64 libglib2.0-bin amd64 2.82.2-3 [127 kB] Get: 425 http://deb.debian.org/debian unstable/main amd64 libgio-2.0-dev-bin amd64 2.82.2-3 [163 kB] Get: 426 http://deb.debian.org/debian unstable/main amd64 libglib2.0-dev-bin amd64 2.82.2-3 [51.5 kB] Get: 427 http://deb.debian.org/debian unstable/main amd64 libglib2.0-dev amd64 2.82.2-3 [52.3 kB] Get: 428 http://deb.debian.org/debian unstable/main amd64 libpixman-1-dev amd64 0.44.0-3 [11.4 kB] Get: 429 http://deb.debian.org/debian unstable/main amd64 xorg-sgml-doctools all 1:1.11-1.1 [22.1 kB] Get: 430 http://deb.debian.org/debian unstable/main amd64 x11proto-dev all 2024.1-1 [603 kB] Get: 431 http://deb.debian.org/debian unstable/main amd64 x11proto-core-dev all 2024.1-1 [3312 B] Get: 432 http://deb.debian.org/debian unstable/main amd64 libice-dev amd64 2:1.1.1-1 [73.8 kB] Get: 433 http://deb.debian.org/debian unstable/main amd64 libsm-dev amd64 2:1.2.4-1 [37.7 kB] Get: 434 http://deb.debian.org/debian unstable/main amd64 libxau-dev amd64 1:1.0.11-1 [23.6 kB] Get: 435 http://deb.debian.org/debian unstable/main amd64 libxdmcp-dev amd64 1:1.1.5-1 [44.3 kB] Get: 436 http://deb.debian.org/debian unstable/main amd64 xtrans-dev all 1.4.0-1 [98.7 kB] Get: 437 http://deb.debian.org/debian unstable/main amd64 libxcb1-dev amd64 1.17.0-2+b1 [181 kB] Get: 438 http://deb.debian.org/debian unstable/main amd64 libx11-dev amd64 2:1.8.10-2 [891 kB] Get: 439 http://deb.debian.org/debian unstable/main amd64 libxcb-render0-dev amd64 1.17.0-2+b1 [118 kB] Get: 440 http://deb.debian.org/debian unstable/main amd64 libxcb-shm0-dev amd64 1.17.0-2+b1 [108 kB] Get: 441 http://deb.debian.org/debian unstable/main amd64 libxext-dev amd64 2:1.3.4-1+b2 [104 kB] Get: 442 http://deb.debian.org/debian unstable/main amd64 libxrender-dev amd64 1:0.9.10-1.1+b2 [35.8 kB] Get: 443 http://deb.debian.org/debian unstable/main amd64 libcairo2-dev amd64 1.18.2-2 [43.0 kB] Get: 444 http://deb.debian.org/debian unstable/main amd64 libcloudproviders0 amd64 0.3.6-1+b1 [29.2 kB] Get: 445 http://deb.debian.org/debian unstable/main amd64 libcolord2 amd64 1.4.7-1+b2 [140 kB] Get: 446 http://deb.debian.org/debian unstable/main amd64 libcommons-parent-java all 56-1 [10.8 kB] Get: 447 http://deb.debian.org/debian unstable/main amd64 libcommons-logging-java all 1.3.0-1 [68.6 kB] Get: 448 http://deb.debian.org/debian unstable/main amd64 libcoordgen3 amd64 3.0.2-1+b2 [225 kB] Get: 449 http://deb.debian.org/debian unstable/main amd64 libcoordgen-dev amd64 3.0.2-1+b2 [46.9 kB] Get: 450 http://deb.debian.org/debian unstable/main amd64 libdrm-intel1 amd64 2.4.123-1 [63.7 kB] Get: 451 http://deb.debian.org/debian unstable/main amd64 libdrm-radeon1 amd64 2.4.123-1 [22.3 kB] Get: 452 http://deb.debian.org/debian unstable/main amd64 libeigen3-dev all 3.4.0-4 [1041 kB] Get: 453 http://deb.debian.org/debian unstable/main amd64 libepoxy0 amd64 1.5.10-2 [193 kB] Get: 454 http://deb.debian.org/debian unstable/main amd64 libfontbox-java all 1:1.8.16-5 [211 kB] Get: 455 http://deb.debian.org/debian unstable/main amd64 libwayland-server0 amd64 1.23.0-1+b1 [34.2 kB] Get: 456 http://deb.debian.org/debian unstable/main amd64 libxcb-randr0 amd64 1.17.0-2+b1 [117 kB] Get: 457 http://deb.debian.org/debian unstable/main amd64 libglapi-mesa amd64 24.2.7-1 [37.9 kB] Get: 458 http://deb.debian.org/debian unstable/main amd64 libsensors-config all 1:3.6.0-10 [14.6 kB] Get: 459 http://deb.debian.org/debian unstable/main amd64 libsensors5 amd64 1:3.6.0-10+b1 [35.1 kB] Get: 460 http://deb.debian.org/debian unstable/main amd64 libx11-xcb1 amd64 2:1.8.10-2 [241 kB] Get: 461 http://deb.debian.org/debian unstable/main amd64 libxcb-dri2-0 amd64 1.17.0-2+b1 [107 kB] Get: 462 http://deb.debian.org/debian unstable/main amd64 libxcb-dri3-0 amd64 1.17.0-2+b1 [107 kB] Get: 463 http://deb.debian.org/debian unstable/main amd64 libxcb-present0 amd64 1.17.0-2+b1 [106 kB] Get: 464 http://deb.debian.org/debian unstable/main amd64 libxcb-sync1 amd64 1.17.0-2+b1 [109 kB] Get: 465 http://deb.debian.org/debian unstable/main amd64 libxcb-xfixes0 amd64 1.17.0-2+b1 [109 kB] Get: 466 http://deb.debian.org/debian unstable/main amd64 libxshmfence1 amd64 1.3-1+b2 [8848 B] Get: 467 http://deb.debian.org/debian unstable/main amd64 mesa-libgallium amd64 24.2.7-1 [9186 kB] Get: 468 http://deb.debian.org/debian unstable/main amd64 libgbm1 amd64 24.2.7-1 [42.8 kB] Get: 469 http://deb.debian.org/debian unstable/main amd64 libglvnd0 amd64 1.7.0-1+b2 [52.0 kB] Get: 470 http://deb.debian.org/debian unstable/main amd64 libxcb-glx0 amd64 1.17.0-2+b1 [122 kB] Get: 471 http://deb.debian.org/debian unstable/main amd64 libxfixes3 amd64 1:6.0.0-2+b2 [20.3 kB] Get: 472 http://deb.debian.org/debian unstable/main amd64 libxxf86vm1 amd64 1:1.1.4-1+b3 [19.3 kB] Get: 473 http://deb.debian.org/debian unstable/main amd64 libvulkan1 amd64 1.3.296.0-1 [126 kB] Get: 474 http://deb.debian.org/debian unstable/main amd64 libgl1-mesa-dri amd64 24.2.7-1 [43.9 kB] Get: 475 http://deb.debian.org/debian unstable/main amd64 libglx-mesa0 amd64 24.2.7-1 [154 kB] Get: 476 http://deb.debian.org/debian unstable/main amd64 libglx0 amd64 1.7.0-1+b2 [34.9 kB] Get: 477 http://deb.debian.org/debian unstable/main amd64 libgl1 amd64 1.7.0-1+b2 [89.5 kB] Get: 478 http://deb.debian.org/debian unstable/main amd64 libglx-dev amd64 1.7.0-1+b2 [15.8 kB] Get: 479 http://deb.debian.org/debian unstable/main amd64 libgl-dev amd64 1.7.0-1+b2 [101 kB] Get: 480 http://deb.debian.org/debian unstable/main amd64 libopengl0 amd64 1.7.0-1+b2 [30.9 kB] Get: 481 http://deb.debian.org/debian unstable/main amd64 libglu1-mesa amd64 9.0.2-1.1+b2 [185 kB] Get: 482 http://deb.debian.org/debian unstable/main amd64 libopengl-dev amd64 1.7.0-1+b2 [5388 B] Get: 483 http://deb.debian.org/debian unstable/main amd64 libglu1-mesa-dev amd64 9.0.2-1.1+b2 [223 kB] Get: 484 http://deb.debian.org/debian unstable/main amd64 libwayland-client0 amd64 1.23.0-1+b1 [26.6 kB] Get: 485 http://deb.debian.org/debian unstable/main amd64 libwayland-cursor0 amd64 1.23.0-1+b1 [11.7 kB] Get: 486 http://deb.debian.org/debian unstable/main amd64 libwayland-egl1 amd64 1.23.0-1+b1 [5664 B] Get: 487 http://deb.debian.org/debian unstable/main amd64 libxcomposite1 amd64 1:0.4.6-1 [16.3 kB] Get: 488 http://deb.debian.org/debian unstable/main amd64 libxcursor1 amd64 1:1.2.2-1+b1 [37.6 kB] Get: 489 http://deb.debian.org/debian unstable/main amd64 libxdamage1 amd64 1:1.1.6-1+b2 [15.5 kB] Get: 490 http://deb.debian.org/debian unstable/main amd64 libxinerama1 amd64 2:1.1.4-3+b2 [16.0 kB] Get: 491 http://deb.debian.org/debian unstable/main amd64 xkb-data all 2.42-1 [790 kB] Get: 492 http://deb.debian.org/debian unstable/main amd64 libxkbcommon0 amd64 1.7.0-1 [113 kB] Get: 493 http://deb.debian.org/debian unstable/main amd64 libxrandr2 amd64 2:1.5.4-1+b1 [36.3 kB] Get: 494 http://deb.debian.org/debian unstable/main amd64 libgtk-3-common all 3.24.43-4 [4657 kB] Get: 495 http://deb.debian.org/debian unstable/main amd64 libgtk-3-0t64 amd64 3.24.43-4 [2754 kB] Get: 496 http://deb.debian.org/debian unstable/main amd64 libinchi1.07 amd64 1.07.1+dfsg-5 [556 kB] Get: 497 http://deb.debian.org/debian unstable/main amd64 libinchi-dev amd64 1.07.1+dfsg-5 [19.5 kB] Get: 498 http://deb.debian.org/debian unstable/main amd64 libkpathsea6 amd64 2024.20240313.70630+ds-5 [157 kB] Get: 499 http://deb.debian.org/debian unstable/main amd64 libmaeparser1 amd64 1.3.1-1+b2 [94.0 kB] Get: 500 http://deb.debian.org/debian unstable/main amd64 libmaeparser-dev amd64 1.3.1-1+b2 [13.7 kB] Get: 501 http://deb.debian.org/debian unstable/main amd64 libmpfi0 amd64 1.5.4+ds-4 [35.5 kB] Get: 502 http://deb.debian.org/debian unstable/main amd64 libnotify4 amd64 0.8.3-1+b2 [25.9 kB] Get: 503 http://deb.debian.org/debian unstable/main amd64 libpaper-utils amd64 1.1.29+b2 [9236 B] Get: 504 http://deb.debian.org/debian unstable/main amd64 libpdfbox-java all 1:1.8.16-5 [5527 kB] Get: 505 http://deb.debian.org/debian unstable/main amd64 libperl-dev amd64 5.40.0-8 [1114 kB] Get: 506 http://deb.debian.org/debian unstable/main amd64 libpotrace0 amd64 1.16-2+b2 [25.6 kB] Get: 507 http://deb.debian.org/debian unstable/main amd64 libptexenc1 amd64 2024.20240313.70630+ds-5 [49.1 kB] Get: 508 http://deb.debian.org/debian unstable/main amd64 libpython3.13-stdlib amd64 3.13.0-2 [1992 kB] Get: 509 http://deb.debian.org/debian unstable/main amd64 libsynctex2 amd64 2024.20240313.70630+ds-5 [62.7 kB] Get: 510 http://deb.debian.org/debian unstable/main amd64 libteckit0 amd64 2.5.12+ds1-1+b1 [341 kB] Get: 511 http://deb.debian.org/debian unstable/main amd64 libtexlua53-5 amd64 2024.20240313.70630+ds-5 [114 kB] Get: 512 http://deb.debian.org/debian unstable/main amd64 libwxbase3.2-1t64 amd64 3.2.6+dfsg-2 [1041 kB] Get: 513 http://deb.debian.org/debian unstable/main amd64 libxtst6 amd64 2:1.2.3-1.1+b2 [25.9 kB] Get: 514 http://deb.debian.org/debian unstable/main amd64 libwxgtk3.2-1t64 amd64 3.2.6+dfsg-2 [4695 kB] Get: 515 http://deb.debian.org/debian unstable/main amd64 libwxgtk-gl3.2-1t64 amd64 3.2.6+dfsg-2 [84.1 kB] Get: 516 http://deb.debian.org/debian unstable/main amd64 wx-common amd64 3.2.6+dfsg-2 [119 kB] Get: 517 http://deb.debian.org/debian unstable/main amd64 wx3.2-headers all 3.2.6+dfsg-2 [1127 kB] Get: 518 http://deb.debian.org/debian unstable/main amd64 libwxgtk3.2-dev amd64 3.2.6+dfsg-2 [80.4 kB] Get: 519 http://deb.debian.org/debian unstable/main amd64 libxml2-dev amd64 2.12.7+dfsg+really2.9.14-0.2+b1 [795 kB] Get: 520 http://deb.debian.org/debian unstable/main amd64 libzzip-0-13t64 amd64 0.13.72+dfsg.1-1.3 [56.2 kB] Get: 521 http://deb.debian.org/debian unstable/main amd64 tex-common all 6.18 [32.5 kB] Get: 522 http://deb.debian.org/debian unstable/main amd64 preview-latex-style all 13.2-1 [350 kB] Get: 523 http://deb.debian.org/debian unstable/main amd64 python3.13 amd64 3.13.0-2 [730 kB] Get: 524 http://deb.debian.org/debian unstable/main amd64 python3-all amd64 3.12.7-1 [1052 B] Get: 525 http://deb.debian.org/debian unstable/main amd64 rapidjson-dev all 1.1.0+dfsg2-7.3 [98.0 kB] Get: 526 http://deb.debian.org/debian unstable/main amd64 swig amd64 4.2.1-1 [1437 kB] Get: 527 http://deb.debian.org/debian unstable/main amd64 t1utils amd64 1.41-4 [62.1 kB] Get: 528 http://deb.debian.org/debian unstable/main amd64 texlive-binaries amd64 2024.20240313.70630+ds-5 [8492 kB] Get: 529 http://deb.debian.org/debian unstable/main amd64 xdg-utils all 1.1.3-4.1 [75.5 kB] Get: 530 http://deb.debian.org/debian unstable/main amd64 texlive-base all 2024.20241115-1 [22.7 MB] Get: 531 http://deb.debian.org/debian unstable/main amd64 texlive-latex-base all 2024.20241115-1 [1278 kB] Get: 532 http://deb.debian.org/debian unstable/main amd64 texlive-latex-recommended all 2024.20241115-1 [8757 kB] Get: 533 http://deb.debian.org/debian unstable/main amd64 texlive-pictures all 2024.20241115-1 [17.0 MB] Get: 534 http://deb.debian.org/debian unstable/main amd64 texlive-latex-extra all 2024.20241115-1 [24.6 MB] Fetched 434 MB in 51s (8539 kB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libapparmor1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19965 files and directories currently installed.) Preparing to unpack .../libapparmor1_3.1.7-1+b3_amd64.deb ... Unpacking libapparmor1:amd64 (3.1.7-1+b3) ... Selecting previously unselected package libsystemd-shared:amd64. Preparing to unpack .../libsystemd-shared_257~rc2-3_amd64.deb ... Unpacking libsystemd-shared:amd64 (257~rc2-3) ... Selecting previously unselected package systemd. Preparing to unpack .../systemd_257~rc2-3_amd64.deb ... Unpacking systemd (257~rc2-3) ... Setting up libapparmor1:amd64 (3.1.7-1+b3) ... Setting up libsystemd-shared:amd64 (257~rc2-3) ... Setting up systemd (257~rc2-3) ... Created symlink '/etc/systemd/system/getty.target.wants/getty@tty1.service' -> '/usr/lib/systemd/system/getty@.service'. Created symlink '/etc/systemd/system/multi-user.target.wants/remote-fs.target' -> '/usr/lib/systemd/system/remote-fs.target'. Created symlink '/etc/systemd/system/sysinit.target.wants/systemd-pstore.service' -> '/usr/lib/systemd/system/systemd-pstore.service'. Initializing machine ID from random generator. Creating group 'systemd-journal' with GID 999. Creating group 'systemd-network' with GID 998. Creating user 'systemd-network' (systemd Network Management) with UID 998 and GID 998. /usr/lib/tmpfiles.d/legacy.conf:13: Duplicate line for path "/run/lock", ignoring. Selecting previously unselected package systemd-sysv. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20921 files and directories currently installed.) Preparing to unpack .../00-systemd-sysv_257~rc2-3_amd64.deb ... Unpacking systemd-sysv (257~rc2-3) ... Selecting previously unselected package libdbus-1-3:amd64. Preparing to unpack .../01-libdbus-1-3_1.14.10-6_amd64.deb ... Unpacking libdbus-1-3:amd64 (1.14.10-6) ... Selecting previously unselected package dbus-bin. Preparing to unpack .../02-dbus-bin_1.14.10-6_amd64.deb ... Unpacking dbus-bin (1.14.10-6) ... Selecting previously unselected package dbus-session-bus-common. Preparing to unpack .../03-dbus-session-bus-common_1.14.10-6_all.deb ... Unpacking dbus-session-bus-common (1.14.10-6) ... Selecting previously unselected package libexpat1:amd64. Preparing to unpack .../04-libexpat1_2.6.4-1_amd64.deb ... Unpacking libexpat1:amd64 (2.6.4-1) ... Selecting previously unselected package dbus-daemon. Preparing to unpack .../05-dbus-daemon_1.14.10-6_amd64.deb ... Unpacking dbus-daemon (1.14.10-6) ... Selecting previously unselected package dbus-system-bus-common. Preparing to unpack .../06-dbus-system-bus-common_1.14.10-6_all.deb ... Unpacking dbus-system-bus-common (1.14.10-6) ... Selecting previously unselected package dbus. Preparing to unpack .../07-dbus_1.14.10-6_amd64.deb ... Unpacking dbus (1.14.10-6) ... Selecting previously unselected package poppler-data. Preparing to unpack .../08-poppler-data_0.4.12-1_all.deb ... Unpacking poppler-data (0.4.12-1) ... Selecting previously unselected package libpython3.12-minimal:amd64. Preparing to unpack .../09-libpython3.12-minimal_3.12.7-3_amd64.deb ... Unpacking libpython3.12-minimal:amd64 (3.12.7-3) ... Selecting previously unselected package python3.12-minimal. Preparing to unpack .../10-python3.12-minimal_3.12.7-3_amd64.deb ... Unpacking python3.12-minimal (3.12.7-3) ... Setting up libpython3.12-minimal:amd64 (3.12.7-3) ... Setting up libexpat1:amd64 (2.6.4-1) ... Setting up python3.12-minimal (3.12.7-3) ... Selecting previously unselected package python3-minimal. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 21867 files and directories currently installed.) Preparing to unpack .../00-python3-minimal_3.12.7-1_amd64.deb ... Unpacking python3-minimal (3.12.7-1) ... Selecting previously unselected package media-types. Preparing to unpack .../01-media-types_10.1.0_all.deb ... Unpacking media-types (10.1.0) ... Selecting previously unselected package netbase. Preparing to unpack .../02-netbase_6.4_all.deb ... Unpacking netbase (6.4) ... Selecting previously unselected package tzdata. Preparing to unpack .../03-tzdata_2024b-3_all.deb ... Unpacking tzdata (2024b-3) ... Selecting previously unselected package libkrb5support0:amd64. Preparing to unpack .../04-libkrb5support0_1.21.3-3_amd64.deb ... Unpacking libkrb5support0:amd64 (1.21.3-3) ... Selecting previously unselected package libcom-err2:amd64. Preparing to unpack .../05-libcom-err2_1.47.1-1+b1_amd64.deb ... Unpacking libcom-err2:amd64 (1.47.1-1+b1) ... Selecting previously unselected package libk5crypto3:amd64. Preparing to unpack .../06-libk5crypto3_1.21.3-3_amd64.deb ... Unpacking libk5crypto3:amd64 (1.21.3-3) ... Selecting previously unselected package libkeyutils1:amd64. Preparing to unpack .../07-libkeyutils1_1.6.3-4_amd64.deb ... Unpacking libkeyutils1:amd64 (1.6.3-4) ... Selecting previously unselected package libkrb5-3:amd64. Preparing to unpack .../08-libkrb5-3_1.21.3-3_amd64.deb ... Unpacking libkrb5-3:amd64 (1.21.3-3) ... Selecting previously unselected package libgssapi-krb5-2:amd64. Preparing to unpack .../09-libgssapi-krb5-2_1.21.3-3_amd64.deb ... Unpacking libgssapi-krb5-2:amd64 (1.21.3-3) ... Selecting previously unselected package libtirpc-common. Preparing to unpack .../10-libtirpc-common_1.3.4+ds-1.3_all.deb ... Unpacking libtirpc-common (1.3.4+ds-1.3) ... Selecting previously unselected package libtirpc3t64:amd64. Preparing to unpack .../11-libtirpc3t64_1.3.4+ds-1.3+b1_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libtirpc.so.3 to /lib/x86_64-linux-gnu/libtirpc.so.3.usr-is-merged by libtirpc3t64' Adding 'diversion of /lib/x86_64-linux-gnu/libtirpc.so.3.0.0 to /lib/x86_64-linux-gnu/libtirpc.so.3.0.0.usr-is-merged by libtirpc3t64' Unpacking libtirpc3t64:amd64 (1.3.4+ds-1.3+b1) ... Selecting previously unselected package libnsl2:amd64. Preparing to unpack .../12-libnsl2_1.3.0-3+b3_amd64.deb ... Unpacking libnsl2:amd64 (1.3.0-3+b3) ... Selecting previously unselected package readline-common. Preparing to unpack .../13-readline-common_8.2-5_all.deb ... Unpacking readline-common (8.2-5) ... Selecting previously unselected package libreadline8t64:amd64. Preparing to unpack .../14-libreadline8t64_8.2-5_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.2-5) ... Selecting previously unselected package libpython3.12-stdlib:amd64. Preparing to unpack .../15-libpython3.12-stdlib_3.12.7-3_amd64.deb ... Unpacking libpython3.12-stdlib:amd64 (3.12.7-3) ... Selecting previously unselected package python3.12. Preparing to unpack .../16-python3.12_3.12.7-3_amd64.deb ... Unpacking python3.12 (3.12.7-3) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../17-libpython3-stdlib_3.12.7-1_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.12.7-1) ... Setting up python3-minimal (3.12.7-1) ... Selecting previously unselected package python3. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 22929 files and directories currently installed.) Preparing to unpack .../000-python3_3.12.7-1_amd64.deb ... Unpacking python3 (3.12.7-1) ... Selecting previously unselected package libpython3.13-minimal:amd64. Preparing to unpack .../001-libpython3.13-minimal_3.13.0-2_amd64.deb ... Unpacking libpython3.13-minimal:amd64 (3.13.0-2) ... Selecting previously unselected package python3.13-minimal. 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Setting up libboost-url1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libpcre2-16-0:amd64 (10.44-4) ... Setting up libopengl0:amd64 (1.7.0-1+b2) ... Setting up libelf1t64:amd64 (0.192-4) ... Setting up python-babel-localedata (2.16.0-1) ... Setting up rapidjson-dev (1.1.0+dfsg2-7.3) ... Setting up poppler-data (0.4.12-1) ... Setting up libkrb5support0:amd64 (1.21.3-3) ... Setting up libmaeparser1:amd64 (1.3.1-1+b2) ... Setting up libsasl2-modules-db:amd64 (2.1.28+dfsg1-8) ... Setting up tzdata (2024b-3) ... Current default time zone: 'Etc/UTC' Local time is now: Sun Dec 28 15:35:03 UTC 2025. Universal Time is now: Sun Dec 28 15:35:03 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libboost-atomic1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libxcb-present0:amd64 (1.17.0-2+b1) ... Setting up libsysprof-capture-4-dev:amd64 (47.1-1) ... Setting up libpython3.13-minimal:amd64 (3.13.0-2) ... Setting up libboost-serialization1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up xtrans-dev (1.4.0-1) ... Setting up libboost-numpy1.83.0 (1.83.0-3.2+b1) ... Setting up libfontenc1:amd64 (1:1.1.8-1+b1) ... Setting up autotools-dev (20220109.1) ... Setting up libz3-4:amd64 (4.13.3-1) ... Setting up libpcre2-32-0:amd64 (10.44-4) ... Setting up libglib2.0-0t64:amd64 (2.82.2-3) ... Setting up libglib2.0-data (2.82.2-3) ... Setting up libpkgconf3:amd64 (1.8.1-4) ... Setting up libmunge2:amd64 (0.5.15-4+b1) ... Setting up libexpat1-dev:amd64 (2.6.4-1) ... Setting up libjpeg62-turbo:amd64 (1:2.1.5-3+b1) ... Setting up libzzip-0-13t64:amd64 (0.13.72+dfsg.1-1.3) ... Setting up libboost-program-options-dev:amd64 (1.83.0.2+b2) ... Setting up libx11-data (2:1.8.10-2) ... Setting up libsvtav1enc2:amd64 (2.2.1+dfsg-2) ... Setting up libepoxy0:amd64 (1.5.10-2) ... Setting up libboost-chrono1.83.0t64:amd64 (1.83.0-3.2+b1) ... Setting up libxcb-sync1:amd64 (1.17.0-2+b1) ... Setting up libjbig2dec0:amd64 (0.20-1+b3) ... 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Setting up libboost-numpy1.83-dev (1.83.0-3.2+b1) ... Setting up libmpfi0:amd64 (1.5.4+ds-4) ... Setting up icu-devtools (72.1-5+b1) ... Setting up libsepol-dev:amd64 (3.7-1) ... Setting up pkgconf-bin (1.8.1-4) ... Setting up libsensors5:amd64 (1:3.6.0-10+b1) ... Setting up libk5crypto3:amd64 (1.21.3-3) ... Setting up libltdl7:amd64 (2.4.7-8) ... Setting up libglapi-mesa:amd64 (24.2.7-1) ... Setting up wx3.2-headers (3.2.6+dfsg-2) ... Setting up libboost-test1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libkpathsea6:amd64 (2024.20240313.70630+ds-5) ... Setting up libsasl2-2:amd64 (2.1.28+dfsg1-8) ... Setting up libgfortran5:amd64 (14.2.0-8) ... Setting up libboost-fiber1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libvulkan1:amd64 (1.3.296.0-1) ... Setting up libboost-atomic1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up autoconf (2.72-3) ... Setting up libwebp7:amd64 (1.4.0-0.1+b1) ... Setting up libxcb-dri2-0:amd64 (1.17.0-2+b1) ... 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Setting up libboost-graph1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libpsm2-2 (11.2.185-2.1) ... Setting up openmpi-common (5.0.5-6) ... Setting up fonts-lmodern (2.005-1) ... Setting up libboost-container1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libopenjp2-7:amd64 (2.5.0-2+b4) ... Setting up python3.13-minimal (3.13.0-2) ... Setting up libx11-6:amd64 (2:1.8.10-2) ... Setting up libthai-data (0.1.29-2) ... Setting up xorg-sgml-doctools (1:1.11-1.1) ... Setting up netbase (6.4) ... Setting up libabsl20230802:amd64 (20230802.1-4) ... Setting up libgts-0.7-5t64:amd64 (0.7.6+darcs121130-5.2+b1) ... Setting up sgml-base (1.31) ... Setting up libboost-type-erasure1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up cmake-data (3.31.1-1) ... Setting up librhash1:amd64 (1.4.5-1) ... Setting up libcdt5:amd64 (2.42.4-2+b1) ... Setting up libkrb5-3:amd64 (1.21.3-3) ... Setting up libcgraph6:amd64 (2.42.4-2+b1) ... Setting up libboost-dev:amd64 (1.83.0.2+b2) ... Setting up libevent-core-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libglu1-mesa:amd64 (9.0.2-1.1+b2) ... Setting up libwayland-egl1:amd64 (1.23.0-1+b1) ... Setting up libboost-system1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libpsm-infinipath1 (3.3+20.604758e7-6.3) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up libssh2-1t64:amd64 (1.11.1-1) ... Setting up libboost-math1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libopengl-dev:amd64 (1.7.0-1+b2) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up libcoordgen3:amd64 (3.0.2-1+b2) ... Setting up dbus-system-bus-common (1.14.10-6) ... useradd: Warning: missing or non-executable shell '/usr/sbin/nologin' Setting up libfido2-1:amd64 (1.15.0-1+b1) ... Setting up libde265-0:amd64 (1.0.15-1+b2) ... Setting up openssl (3.3.2-2) ... Setting up libinchi1.07 (1.07.1+dfsg-5) ... Setting up libdrm-common (2.4.123-1) ... Setting up libyuv0:amd64 (0.0.1897.20241115-1) ... Setting up libxcomposite1:amd64 (1:0.4.6-1) ... Setting up readline-common (8.2-5) ... Setting up libicu-dev:amd64 (72.1-5+b1) ... Setting up libxml2:amd64 (2.12.7+dfsg+really2.9.14-0.2+b1) ... Setting up xdg-utils (1.1.3-4.1) ... update-alternatives: using /usr/bin/xdg-open to provide /usr/bin/open (open) in auto mode Setting up dbus-bin (1.14.10-6) ... Setting up libbrotli-dev:amd64 (1.1.0-2+b6) ... Setting up libboost1.83-tools-dev (1.83.0-3.2+b1) ... Setting up libfmt10:amd64 (10.1.1+ds1-4) ... Setting up libsynctex2:amd64 (2024.20240313.70630+ds-5) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up libbz2-dev:amd64 (1.0.8-6) ... Setting up libxkbcommon0:amd64 (1.7.0-1) ... Setting up libpotrace0:amd64 (1.16-2+b2) ... Setting up libwayland-client0:amd64 (1.23.0-1+b1) ... Setting up libmaeparser-dev:amd64 (1.3.1-1+b2) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up libgfortran-14-dev:amd64 (14.2.0-8) ... Setting up x11proto-dev (2024.1-1) ... Setting up libfile-stripnondeterminism-perl (1.14.0-1) ... Setting up libxcb-dri3-0:amd64 (1.17.0-2+b1) ... Setting up libblkid-dev:amd64 (2.40.2-11) ... Setting up libllvm19:amd64 (1:19.1.3-2) ... Setting up libx11-xcb1:amd64 (2:1.8.10-2) ... Setting up libice6:amd64 (2:1.1.1-1) ... Setting up libinchi-dev (1.07.1+dfsg-5) ... Setting up libboost-wave1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up gettext (0.22.5-2) ... Setting up libboost-coroutine1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libxdamage1:amd64 (1:1.1.6-1+b2) ... Setting up libatk1.0-0t64:amd64 (2.54.0-1) ... Setting up libclang1-19 (1:19.1.3-2) ... Setting up libpdfbox-java (1:1.8.16-5) ... Setting up libxau-dev:amd64 (1:1.0.11-1) ... Setting up libboost-chrono1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxpm4:amd64 (1:3.5.17-1+b2) ... Setting up libpcre2-dev:amd64 (10.44-4) ... Setting up libxrender1:amd64 (1:0.9.10-1.1+b2) ... Setting up libice-dev:amd64 (2:1.1.1-1) ... Setting up libboost-math1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libtool (2.4.7-8) ... Setting up libgirepository-2.0-0:amd64 (2.82.2-3) ... Setting up libboost-chrono-dev:amd64 (1.83.0.2+b2) ... Setting up libselinux1-dev:amd64 (3.7-3+b1) ... Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libboost-log1.83.0 (1.83.0-3.2+b1) ... Setting up libboost-math-dev:amd64 (1.83.0.2+b2) ... Setting up libevent-openssl-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libboost-system-dev:amd64 (1.83.0.2+b2) ... Setting up libpng-dev:amd64 (1.6.44-2) ... Setting up libcommons-parent-java (56-1) ... Setting up libavahi-common3:amd64 (0.8-13+b3) ... Setting up libboost-serialization1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-locale1.83.0:amd64 (1.83.0-3.2+b1) ... Setting up libcloudproviders0:amd64 (0.3.6-1+b1) ... Setting up libcommons-logging-java (1.3.0-1) ... Setting up libxext6:amd64 (2:1.3.4-1+b2) ... Setting up libglib2.0-bin (2.82.2-3) ... Setting up libboost-test1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-url1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-tools-dev (1.83.0.2+b2) ... Setting up libboost-filesystem1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up dbus-daemon (1.14.10-6) ... Setting up libboost-exception-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-nowide-dev (1.83.0.2+b2) ... Setting up libldap-2.5-0:amd64 (2.5.18+dfsg-3+b1) ... Setting up libcolord2:amd64 (1.4.7-1+b2) ... Setting up gfortran-14-x86-64-linux-gnu (14.2.0-8) ... Setting up pkgconf:amd64 (1.8.1-4) ... Setting up libxxf86vm1:amd64 (1:1.1.4-1+b3) ... Setting up intltool-debian (0.35.0+20060710.6) ... Setting up libnuma-dev:amd64 (2.0.18-1+b1) ... Setting up libnl-route-3-200:amd64 (3.7.0-0.3+b1) ... Setting up libxnvctrl0:amd64 (535.171.04-1+b1) ... Setting up libboost-test-dev:amd64 (1.83.0.2+b2) ... Setting up libdconf1:amd64 (0.40.0-4+b3) ... Setting up dh-autoreconf (20) ... Setting up libltdl-dev:amd64 (2.4.7-8) ... Setting up libthai0:amd64 (0.1.29-2+b1) ... Setting up ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 146 added, 0 removed; done. Setting up libxdmcp-dev:amd64 (1:1.1.5-1) ... Setting up libxml2-dev:amd64 (2.12.7+dfsg+really2.9.14-0.2+b1) ... Setting up libjs-jquery-ui (1.13.2+dfsg-1) ... Setting up libboost-timer1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libptexenc1:amd64 (2024.20240313.70630+ds-5) ... Setting up libllvm17t64:amd64 (1:17.0.6-18) ... Setting up libfreetype6:amd64 (2.13.3+dfsg-1) ... Setting up libxfixes3:amd64 (1:6.0.0-2+b2) ... Setting up libboost-container1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-date-time1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up x11proto-core-dev (2024.1-1) ... Setting up dbus (1.14.10-6) ... Running in chroot, ignoring request. invoke-rc.d: policy-rc.d denied execution of start. Setting up shared-mime-info (2.4-5+b1) ... Setting up libxinerama1:amd64 (2:1.1.4-3+b2) ... Setting up libboost-numpy-dev (1.83.0.2+b2) ... Setting up libeigen3-dev (3.4.0-4) ... Setting up libgssapi-krb5-2:amd64 (1.21.3-3) ... Setting up libxrandr2:amd64 (2:1.5.4-1+b1) ... Setting up libboost-regex1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libgav1-1:amd64 (0.19.0-2+b2) ... Setting up libboost-random1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-serialization-dev:amd64 (1.83.0.2+b2) ... Setting up ucf (3.0043+nmu1) ... Setting up libboost-date-time-dev:amd64 (1.83.0.2+b2) ... Setting up libjs-sphinxdoc (7.4.7-4) ... Setting up libevent-extra-2.1-7t64:amd64 (2.1.12-stable-10+b1) ... Setting up libreadline8t64:amd64 (8.2-5) ... Setting up dh-strip-nondeterminism (1.14.0-1) ... Setting up libgvpr2:amd64 (2.42.4-2+b1) ... Setting up libdrm2:amd64 (2.4.123-1) ... Setting up libnl-3-dev:amd64 (3.7.0-0.3+b1) ... Setting up groff-base (1.23.0-5) ... Setting up libwayland-cursor0:amd64 (1.23.0-1+b1) ... Setting up xml-core (0.19) ... Setting up libpam-systemd:amd64 (257~rc2-3) ... Setting up libharfbuzz0b:amd64 (10.0.1-1) ... Setting up libgdk-pixbuf-2.0-0:amd64 (2.42.12+dfsg-1+b1) ... Setting up libboost-url-dev:amd64 (1.83.0.2+b2) ... Setting up libhwloc-dev:amd64 (2.11.2-1) ... Setting up libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3+b2) ... Setting up libcoordgen-dev:amd64 (3.0.2-1+b2) ... Setting up gfortran-14 (14.2.0-8) ... Setting up libboost-regex-dev:amd64 (1.83.0.2+b2) ... Setting up libsm6:amd64 (2:1.2.4-1) ... Setting up libarchive13t64:amd64 (3.7.4-1.1) ... Setting up libpython3.13-stdlib:amd64 (3.13.0-2) ... Setting up libavahi-client3:amd64 (0.8-13+b3) ... Setting up libmount-dev:amd64 (2.40.2-11) ... Setting up libboost-timer-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-filesystem-dev:amd64 (1.83.0.2+b2) ... Setting up libclang-cpp19 (1:19.1.3-2) ... Setting up libdrm-amdgpu1:amd64 (2.4.123-1) ... Setting up libboost-thread1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libpaper1:amd64 (1.1.29+b2) ... Creating config file /etc/papersize with new version Setting up gtk-update-icon-cache (4.16.5+ds-2) ... Setting up libibverbs1:amd64 (52.0-2+b1) ... Setting up libavif16:amd64 (1.1.1-1) ... Setting up libgio-2.0-dev:amd64 (2.82.2-3) ... Setting up girepository-tools:amd64 (2.82.2-3) ... Setting up libboost-json1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxcb1-dev:amd64 (1.17.0-2+b1) ... Setting up libboost-wave1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-locale1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxi6:amd64 (2:1.8.2-1) ... Setting up libcurl4t64:amd64 (8.11.0-1) ... Setting up libtirpc3t64:amd64 (1.3.4+ds-1.3+b1) ... Setting up ibverbs-providers:amd64 (52.0-2+b1) ... Setting up python3.13 (3.13.0-2) ... Setting up libsm-dev:amd64 (2:1.2.4-1) ... Setting up libdrm-radeon1:amd64 (2.4.123-1) ... Setting up libboost-iostreams1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up openssh-client (1:9.9p1-3) ... Setting up libxtst6:amd64 (2:1.2.3-1.1+b2) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up libxcursor1:amd64 (1:1.2.2-1+b1) ... Setting up libdrm-intel1:amd64 (2.4.123-1) ... Setting up libboost-type-erasure1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libx11-dev:amd64 (2:1.8.10-2) ... Setting up libboost-random-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-locale-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-wave-dev:amd64 (1.83.0.2+b2) ... Setting up libpaper-utils (1.1.29+b2) ... Setting up libboost-iostreams-dev:amd64 (1.83.0.2+b2) ... Setting up xfonts-utils (1:7.7+7) ... Setting up libhwloc-plugins:amd64 (2.11.2-1) ... Setting up man-db (2.13.0-1) ... Not building database; man-db/auto-update is not 'true'. Created symlink '/etc/systemd/system/timers.target.wants/man-db.timer' -> '/usr/lib/systemd/system/man-db.timer'. Setting up libboost-graph1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libboost-container-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-type-erasure-dev:amd64 (1.83.0.2+b2) ... Setting up libfreetype-dev:amd64 (2.13.3+dfsg-1) ... Setting up libboost-context1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up tex-common (6.18) ... update-language: texlive-base not installed and configured, doing nothing! Setting up libnl-route-3-dev:amd64 (3.7.0-0.3+b1) ... Setting up libboost-coroutine1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libxcb-shm0-dev:amd64 (1.17.0-2+b1) ... Setting up dbus-user-session (1.14.10-6) ... Setting up doxygen (1.9.8+ds-2+b3) ... Setting up adwaita-icon-theme (47.0-2) ... update-alternatives: using /usr/share/icons/Adwaita/cursor.theme to provide /usr/share/icons/default/index.theme (x-cursor-theme) in auto mode Setting up libboost-fiber1.83-dev:amd64 (1.83.0-3.2+b1) ... Setting up libnotify4:amd64 (0.8.3-1+b2) ... Setting up libatspi2.0-0t64:amd64 (2.54.0-1) ... Setting up libraqm0:amd64 (0.10.1-1+b2) ... Setting up sphinx-common (7.4.7-4) ... Setting up libxt6t64:amd64 (1:1.2.1-1.2+b1) ... Setting up libevent-dev (2.1.12-stable-10+b1) ... Setting up libxcb-render0-dev:amd64 (1.17.0-2+b1) ... Setting up libpmix2t64:amd64 (5.0.4-1) ... Setting up libxext-dev:amd64 (2:1.3.4-1+b2) ... Setting up libnsl2:amd64 (1.3.0-3+b3) ... Setting up cmake (3.31.1-1) ... Setting up librdmacm1t64:amd64 (52.0-2+b1) ... Setting up libboost-coroutine-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-log1.83-dev (1.83.0-3.2+b1) ... Setting up libboost-json-dev:amd64 (1.83.0.2+b2) ... Setting up libwxbase3.2-1t64:amd64 (3.2.6+dfsg-2) ... Setting up libxrender-dev:amd64 (1:0.9.10-1.1+b2) ... Setting up libboost-log-dev (1.83.0.2+b2) ... Setting up libcups2t64:amd64 (2.4.10-2) ... Setting up libhsakmt1:amd64 (6.1.2+ds-1) ... Setting up libboost-thread-dev:amd64 (1.83.0.2+b2) ... Setting up libboost-fiber-dev:amd64 (1.83.0.2+b2) ... Setting up libatk-bridge2.0-0t64:amd64 (2.54.0-1) ... Setting up libfabric1:amd64 (1.17.0-3.1) ... Setting up wx-common (3.2.6+dfsg-2) ... Setting up libboost-graph-dev:amd64 (1.83.0.2+b2) ... Setting up mesa-libgallium:amd64 (24.2.7-1) ... Setting up libxmu6:amd64 (2:1.1.3-3+b3) ... Setting up libpython3.12-stdlib:amd64 (3.12.7-3) ... Setting up libgbm1:amd64 (24.2.7-1) ... Setting up preview-latex-style (13.2-1) ... Setting up python3.12 (3.12.7-3) ... Setting up libgl1-mesa-dri:amd64 (24.2.7-1) ... Setting up debhelper (13.20) ... Setting up dconf-service (0.40.0-4+b3) ... Setting up libxaw7:amd64 (2:1.0.16-1) ... Setting up libboost-context-dev:amd64 (1.83.0.2+b2) ... Setting up fonts-urw-base35 (20200910-8) ... Setting up libibverbs-dev:amd64 (52.0-2+b1) ... Setting up libpython3.12t64:amd64 (3.12.7-3) ... Setting up libhsa-runtime64-1:amd64 (6.1.2-2) ... Setting up libpython3-stdlib:amd64 (3.12.7-1) ... Setting up libgs10-common (10.04.0~dfsg-1) ... Setting up libglx-mesa0:amd64 (24.2.7-1) ... Setting up libglx0:amd64 (1.7.0-1+b2) ... Setting up dconf-gsettings-backend:amd64 (0.40.0-4+b3) ... Setting up fontconfig-config (2.15.0-1.1+b1) ... Setting up python3 (3.12.7-1) ... Setting up libpython3.12-dev:amd64 (3.12.7-3) ... Setting up python3-zipp (3.21.0-1) ... Setting up python3-autocommand (2.2.2-3) ... Setting up python3-markupsafe (2.1.5-1+b2) ... Setting up python3-roman (4.2-1) ... Setting up python3-jinja2 (3.1.3-1) ... Setting up python3-packaging (24.2-1) ... Setting up libgl1:amd64 (1.7.0-1+b2) ... Setting up libamdhip64-5 (5.7.1-5) ... Setting up python3-certifi (2024.8.30+dfsg-1) ... Setting up python3-snowballstemmer (2.2.0-4) ... Setting up python3-idna (3.8-2) ... Setting up python3.12-dev (3.12.7-3) ... Setting up python3-typing-extensions (4.12.2-2) ... Setting up python3-urllib3 (2.0.7-2) ... Setting up libglx-dev:amd64 (1.7.0-1+b2) ... Setting up libfontconfig1:amd64 (2.15.0-1.1+b1) ... Setting up libgl-dev:amd64 (1.7.0-1+b2) ... Setting up libgtk-3-common (3.24.43-4) ... Setting up python3-imagesize (1.4.1-1) ... Setting up libgs10:amd64 (10.04.0~dfsg-1) ... Setting up python3-more-itertools (10.5.0-1) ... Setting up fontconfig (2.15.0-1.1+b1) ... Regenerating fonts cache... done. Setting up libucx0:amd64 (1.17.0+ds-3) ... Setting up libgio-2.0-dev-bin (2.82.2-3) ... Setting up libpython3-dev:amd64 (3.12.7-1) ... Setting up python3-jaraco.functools (4.1.0-1) ... Setting up python3-jaraco.context (6.0.0-1) ... Setting up libfontconfig-dev:amd64 (2.15.0-1.1+b1) ... Setting up python3-defusedxml (0.7.1-2) ... Setting up python3-charset-normalizer (3.4.0-1+b1) ... Setting up python3-alabaster (0.7.16-0.1) ... Setting up libpango-1.0-0:amd64 (1.54.0+ds-3) ... Setting up python3-typeguard (4.4.1-1) ... Setting up python3-all (3.12.7-1) ... Setting up ghostscript (10.04.0~dfsg-1) ... Setting up libcairo2:amd64 (1.18.2-2) ... Setting up python3-inflect (7.3.1-2) ... Setting up python3-jaraco.text (4.0.0-1) ... Setting up python3-dev (3.12.7-1) ... Setting up libboost-python1.83-dev (1.83.0-3.2+b1) ... Setting up libglu1-mesa-dev:amd64 (9.0.2-1.1+b2) ... Setting up libopenmpi3t64:amd64 (5.0.5-6) ... Setting up texlive-binaries (2024.20240313.70630+ds-5) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Setting up libcairo-gobject2:amd64 (1.18.2-2) ... Setting up libpangoft2-1.0-0:amd64 (1.54.0+ds-3) ... Setting up libboost-mpi1.83.0 (1.83.0-3.2+b1) ... Setting up texlive-base (2024.20241115-1) ... tl-paper: setting paper size for dvips to a4: /var/lib/texmf/dvips/config/config-paper.ps tl-paper: setting paper size for dvipdfmx to a4: /var/lib/texmf/dvipdfmx/dvipdfmx-paper.cfg tl-paper: setting paper size for xdvi to a4: /var/lib/texmf/xdvi/XDvi-paper tl-paper: setting paper size for pdftex to a4: /var/lib/texmf/tex/generic/tex-ini-files/pdftexconfig.tex Setting up openmpi-bin (5.0.5-6) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.openmpi.1.gz (of link group mpirun) doesn't exist update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up libpangocairo-1.0-0:amd64 (1.54.0+ds-3) ... Setting up python3-pkg-resources (75.2.0-1) ... Setting up libcairo-script-interpreter2:amd64 (1.18.2-2) ... Setting up libglib2.0-dev-bin (2.82.2-3) ... Setting up python3-setuptools (75.2.0-1) ... Setting up libboost-graph-parallel1.83.0 (1.83.0-3.2+b1) ... Setting up python3-babel (2.16.0-1) ... update-alternatives: using /usr/bin/pybabel-python3 to provide /usr/bin/pybabel (pybabel) in auto mode Setting up mpi-default-bin (1.17) ... Setting up libboost-python-dev (1.83.0.2+b2) ... Setting up python3-pygments (2.18.0+dfsg-1) ... Setting up python3-chardet (5.2.0+dfsg-1) ... Setting up libglib2.0-dev:amd64 (2.82.2-3) ... Setting up texlive-latex-base (2024.20241115-1) ... Setting up texlive-latex-recommended (2024.20241115-1) ... Setting up libgtk-3-0t64:amd64 (3.24.43-4) ... Setting up python3-requests (2.32.3+dfsg-1) ... Setting up texlive-pictures (2024.20241115-1) ... Setting up libcairo2-dev:amd64 (1.18.2-2) ... Setting up libboost-graph-parallel1.83-dev (1.83.0-3.2+b1) ... Setting up libwxgtk3.2-1t64:amd64 (3.2.6+dfsg-2) ... Setting up dh-python (6.20241024) ... Setting up libwxgtk-gl3.2-1t64:amd64 (3.2.6+dfsg-2) ... Setting up libboost-mpi-python1.83.0 (1.83.0-3.2+b1) ... Setting up texlive-latex-extra (2024.20241115-1) ... Setting up libwxgtk3.2-dev:amd64 (3.2.6+dfsg-2) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/wx/config/gtk3-unicode-3.2 to provide /usr/bin/wx-config (wx-config) in auto mode Setting up libboost-graph-parallel-dev (1.83.0.2+b2) ... Setting up libheif-plugin-libde265:amd64 (1.19.3-1) ... Setting up libheif1:amd64 (1.19.3-1) ... Setting up libgd3:amd64 (2.3.3-12+b1) ... Setting up libgvc6 (2.42.4-2+b1) ... Setting up libheif-plugin-dav1d:amd64 (1.19.3-1) ... Setting up graphviz (2.42.4-2+b1) ... Processing triggers for libc-bin (2.40-4) ... Processing triggers for systemd (257~rc2-3) ... Processing triggers for sgml-base (1.31) ... Setting up docutils-common (0.21.2+dfsg-2) ... Processing triggers for sgml-base (1.31) ... Setting up python3-docutils (0.21.2+dfsg-2) ... Setting up python3-sphinx (7.4.7-4) ... Setting up libpmix-dev:amd64 (5.0.4-1) ... Setting up libopenmpi-dev:amd64 (5.0.5-6) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openmpi/include to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Setting up mpi-default-dev (1.17) ... Setting up libboost-mpi1.83-dev (1.83.0-3.2+b1) ... Setting up libboost-mpi-dev (1.83.0.2+b2) ... Setting up libboost-mpi-python1.83-dev (1.83.0-3.2+b1) ... Setting up libboost-mpi-python-dev (1.83.0.2+b2) ... Setting up libboost-all-dev (1.83.0.2+b2) ... Processing triggers for ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Processing triggers for tex-common (6.18) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Building format(s) --all. This may take some time... done. Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps I: Building the package I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/A99_set_merged_usr starting Not re-configuring usrmerge for unstable I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/A99_set_merged_usr finished hostname: Name or service not known I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-11_source.changes dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-11 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Andrius Merkys dpkg-source --before-build . dpkg-buildpackage: info: host architecture amd64 debian/rules clean dh clean --with=python3 --builddirectory=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir dh_auto_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_autoreconf_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules binary dh binary --with=python3 --builddirectory=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir dh_update_autotools_config -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_autoreconf -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_configure make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_configure -- -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/x86_64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON cd builddir && DEB_PYTHON_INSTALL_LAYOUT=deb PKG_CONFIG=/usr/bin/pkg-config cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DFETCHCONTENT_FULLY_DISCONNECTED=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run -DCMAKE_SKIP_INSTALL_ALL_DEPENDENCY=ON "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/x86_64-linux-gnu -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/x86_64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON .. CMake Deprecation Warning at CMakeLists.txt:3 (cmake_minimum_required): Compatibility with CMake < 3.10 will be removed from a future version of CMake. Update the VERSION argument value. Or, use the ... syntax to tell CMake that the project requires at least but has been updated to work with policies introduced by or earlier. -- The C compiler identification is GNU 14.2.0 -- The CXX compiler identification is GNU 14.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done CMake Deprecation Warning at CMakeLists.txt:14 (cmake_policy): The OLD behavior for policy CMP0042 will be removed from a future version of CMake. The cmake-policies(7) manual explains that the OLD behaviors of all policies are deprecated and that a policy should be set to OLD only under specific short-term circumstances. Projects should be ported to the NEW behavior and not rely on setting a policy to OLD. CMake Warning (dev) at /usr/share/cmake-3.31/Modules/FindPackageHandleStandardArgs.cmake:441 (message): The package name passed to `find_package_handle_standard_args` (INCHI) does not match the name of the calling package (Inchi). This can lead to problems in calling code that expects `find_package` result variables (e.g., `_FOUND`) to follow a certain pattern. Call Stack (most recent call first): cmake/modules/FindInchi.cmake:19 (find_package_handle_standard_args) CMakeLists.txt:145 (find_package) This warning is for project developers. Use -Wno-dev to suppress it. -- Found INCHI: /usr/lib/x86_64-linux-gnu/libinchi.so -- Found LibXml2: /usr/lib/x86_64-linux-gnu/libxml2.so (found version "2.9.14") -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.3.1") -- Found wxWidgets: -L/usr/lib/x86_64-linux-gnu;-pthread;;;-lwx_baseu-3.2;-lwx_gtk3u_core-3.2 (found version "3.2.6") -- Looking for conio.h -- Looking for conio.h - not found -- Looking for sys/time.h -- Looking for sys/time.h - found -- Looking for time.h -- Looking for time.h - found -- Looking for strings.h -- Looking for strings.h - found -- Looking for rpc/xdr.h -- Looking for rpc/xdr.h - not found -- Looking for regex.h -- Looking for regex.h - found -- Looking for C++ include sstream -- Looking for C++ include sstream - found -- Looking for rint -- Looking for rint - not found -- Looking for snprintf -- Looking for snprintf - found -- Looking for sranddev -- Looking for sranddev - not found -- Looking for strcasecmp -- Looking for strcasecmp - found -- Looking for strncasecmp -- Looking for strncasecmp - found -- Looking for dlopen in dl -- Looking for dlopen in dl - found -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of clock_t -- Check size of clock_t - done -- Performing Test SCANDIR_NEEDS_CONST -- Performing Test SCANDIR_NEEDS_CONST - Failed -- Performing Test HAVE_GCC_VISIBILITY -- Performing Test HAVE_GCC_VISIBILITY - Success CMake Warning (dev) at CMakeLists.txt:299 (exec_program): Policy CMP0153 is not set: The exec_program command should not be called. Run "cmake --help-policy CMP0153" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Use execute_process() instead. This warning is for project developers. Use -Wno-dev to suppress it. -- Checking available shared pointer... -- Performing Test HAVE_STD_SHARED_PTR -- Performing Test HAVE_STD_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR -- Performing Test HAVE_STD_TR1_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER - Success -- Use std::tr1::shared_ptr in tr1/memory CMake Warning (dev) at CMakeLists.txt:358 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: program_options iostreams -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Found Eigen3: /usr/include/eigen3 (Required is at least version "2.91.0") CMake Warning (dev) at CMakeLists.txt:473 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: filesystem iostreams unit_test_framework -- maeparser include dir set as '/usr/include' -- maeparser libraries set as '/usr/lib/x86_64-linux-gnu/libmaeparser.so' -- Maestro formats will be supported. Using MaeParser libraries at /usr/lib/x86_64-linux-gnu/libmaeparser.so. -- coordgen include dir set as /usr/include -- coordgen libraries set as '/usr/lib/x86_64-linux-gnu/libcoordgen.so' -- coordgen templates file set as '/usr/share/coordgen/templates.mae' -- Coordinate generation with Coordgen will be supported. Using Coordgen libraries at /usr/lib/x86_64-linux-gnu/libcoordgen.so. -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found RapidJSON: /usr/include (found suitable version "1.1.0", minimum required is "1.1.0") -- JSON formats will be supported. Using RapidJSON 1.1.0 at /usr/include -- Checking for module 'cairo' -- Found cairo, version 1.18.2 -- Found Cairo: /usr/lib/x86_64-linux-gnu/libcairo.so -- Cairo found. PNG output will be supported. -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot CMake Warning (dev) at src/CMakeLists.txt:6 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found suitable version "1.83.0", minimum required is "1.45.0") found components: system -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE CMake Warning (dev) at tools/CMakeLists.txt:6 (find_package): Policy CMP0167 is not set: The FindBoost module is removed. Run "cmake --help-policy CMP0167" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found Boost: /usr/lib/x86_64-linux-gnu/cmake/Boost-1.83.0/BoostConfig.cmake (found version "1.83.0") found components: program_options iostreams -- Looking for getopt -- Looking for getopt - found -- Attempting to build the GUI -- wxWidgets found => GUI will be built CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Call Stack (most recent call first): test/CMakeLists.txt:226 (include) This warning is for project developers. Use -Wno-dev to suppress it. -- Found PythonInterp: /usr/bin/python3 (found version "3.12.7") CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. Call Stack (most recent call first): test/CMakeLists.txt:250 (include) This warning is for project developers. Use -Wno-dev to suppress it. CMake Deprecation Warning at scripts/CMakeLists.txt:1 (cmake_minimum_required): Compatibility with CMake < 3.10 will be removed from a future version of CMake. Update the VERSION argument value. Or, use the ... syntax to tell CMake that the project requires at least but has been updated to work with policies introduced by or earlier. -- Found SWIG: /usr/bin/swig (found version "4.2.1") -- Found SWIG: /usr/bin/swig (found suitable version "4.2.1", minimum required is "2.0") CMake Warning (dev) at scripts/CMakeLists.txt:41 (find_package): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. CMake Warning (dev) at scripts/CMakeLists.txt:50 (find_package): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use the cmake_policy command to set the policy and suppress this warning. This warning is for project developers. Use -Wno-dev to suppress it. -- Found PythonLibs: /usr/lib/x86_64-linux-gnu/libpython3.12.so (found version "3.12.7") -- Python bindings will be compiled -- Found Perl: /usr/bin/perl (found version "5.40.0") -- Found PerlLibs: /usr/lib/x86_64-linux-gnu/libperl.so.5.40 (found version "5.40.0") -- Perl bindings will be compiled -- Configuring done (18.6s) -- Generating done (1.2s) CMake Warning: Manually-specified variables were not used by the project: CMAKE_EXPORT_NO_PACKAGE_REGISTRY CMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY FETCHCONTENT_FULLY_DISCONNECTED OBPERL_INSTALLDIRS -- Build files have been written to: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' debian/rules override_dh_auto_build make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_build cd builddir && make -j42 "INSTALL=install --strip-program=true" VERBOSE=1 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/reproducible-path/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/bondtyper.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/matrix.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/generic.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/graphsym.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/kekulize.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/locale.cpp.o [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o [ 1%] Building CXX object 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src/CMakeFiles/openbabel.dir/rand.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/plugin.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/data.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/atom.cpp.o -MF CMakeFiles/openbabel.dir/atom.cpp.o.d -o CMakeFiles/openbabel.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/atom.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/query.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bitvec.cpp.o -MF CMakeFiles/openbabel.dir/bitvec.cpp.o.d -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bitvec.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/reactionfacade.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/residue.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/residue.cpp.o -MF CMakeFiles/openbabel.dir/residue.cpp.o.d -o CMakeFiles/openbabel.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/residue.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/set:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ring.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:48: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:37: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/bond.h:31, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/query.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotamer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotor.cpp.o -MF CMakeFiles/openbabel.dir/rotor.cpp.o.d -o CMakeFiles/openbabel.dir/rotor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotor.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/spectrophore.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/spectrophore.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tautomer.cpp.o -MF CMakeFiles/openbabel.dir/tautomer.cpp.o.d -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/builder.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/transform3d.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/vector3.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/align.cpp.o -MF CMakeFiles/openbabel.dir/math/align.cpp.o.d -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetraplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/squareplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -MF CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/cistrans.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetrahedral.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o -MF CMakeFiles/openbabel.dir/stereo/perception.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/conformersearch.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/facade.cpp [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::StereoRefToImplicit(OBMol&, OBStereo::Ref)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:16: warning: 'template class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ^~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435, from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/stereo.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetrahedral.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:26: /usr/include/c++/14/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:88: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = long unsigned int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::ImplicitRefToStereo(OBMol&, OBStereo::Ref, OBStereo::Ref)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:3005:16: warning: 'template class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ^~~~~~~~~ /usr/include/c++/14/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:3005:93: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = long unsigned int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 15%] Linking CXX shared library ../lib/x86_64-linux-gnu/libopenbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/openbabel.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/openbabel.dir/link.d -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -Wl,-soname,libopenbabel.so.7 -o ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 CMakeFiles/openbabel.dir/alias.cpp.o CMakeFiles/openbabel.dir/atom.cpp.o CMakeFiles/openbabel.dir/base.cpp.o CMakeFiles/openbabel.dir/bitvec.cpp.o CMakeFiles/openbabel.dir/bond.cpp.o CMakeFiles/openbabel.dir/bondtyper.cpp.o CMakeFiles/openbabel.dir/builder.cpp.o CMakeFiles/openbabel.dir/canon.cpp.o 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CMakeFiles/openbabel.dir/op.cpp.o CMakeFiles/openbabel.dir/parsmart.cpp.o CMakeFiles/openbabel.dir/patty.cpp.o CMakeFiles/openbabel.dir/phmodel.cpp.o CMakeFiles/openbabel.dir/plugin.cpp.o CMakeFiles/openbabel.dir/pointgroup.cpp.o CMakeFiles/openbabel.dir/query.cpp.o CMakeFiles/openbabel.dir/rand.cpp.o CMakeFiles/openbabel.dir/reactionfacade.cpp.o CMakeFiles/openbabel.dir/residue.cpp.o CMakeFiles/openbabel.dir/ring.cpp.o CMakeFiles/openbabel.dir/rotamer.cpp.o CMakeFiles/openbabel.dir/rotor.cpp.o CMakeFiles/openbabel.dir/spectrophore.cpp.o CMakeFiles/openbabel.dir/tautomer.cpp.o CMakeFiles/openbabel.dir/tokenst.cpp.o CMakeFiles/openbabel.dir/transform.cpp.o CMakeFiles/openbabel.dir/typer.cpp.o CMakeFiles/openbabel.dir/obmolecformat.cpp.o CMakeFiles/openbabel.dir/conformersearch.cpp.o CMakeFiles/openbabel.dir/confsearch.cpp.o CMakeFiles/openbabel.dir/distgeom.cpp.o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o CMakeFiles/openbabel.dir/depict/depict.cpp.o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o CMakeFiles/openbabel.dir/math/transform3d.cpp.o CMakeFiles/openbabel.dir/math/vector3.cpp.o CMakeFiles/openbabel.dir/math/align.cpp.o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o CMakeFiles/openbabel.dir/stereo/perception.cpp.o CMakeFiles/openbabel.dir/stereo/facade.cpp.o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_symlink_library ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 ../lib/x86_64-linux-gnu/libopenbabel.so.7 ../lib/x86_64-linux-gnu/libopenbabel.so make[4]: 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake "--color=" make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/build make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build [ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o [ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o [ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build [ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp [ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build [ 15%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build [ 15%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build [ 15%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp [ 15%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp [ 16%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 19%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o [ 19%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o [ 19%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp cd 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-c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp [ 20%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp [ 20%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o [ 20%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp [ 20%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp [ 20%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp [ 20%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp [ 20%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp [ 20%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp [ 20%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o [ 20%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o [ 20%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp [ 20%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o [ 20%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o [ 20%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp [ 22%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o [ 22%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp [ 22%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp [ 23%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o [ 23%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp [ 23%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o [ 23%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o [ 23%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp [ 24%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp [ 24%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp [ 24%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o [ 24%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp:34: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:587:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 587 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/functional:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp: In member function 'virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:668:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 668 | bind2nd(less_equal(), 0)) || | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:671:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 671 | bind2nd(greater(), MxBond)) || | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:674:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 674 | bind2nd(less(), 0)) || | ~~~~~~~^~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:677:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 677 | bind2nd(greater(), Natoms))) | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 24%] Linking CXX shared module ../../lib/x86_64-linux-gnu/copyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/copyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 24%] Linking CXX shared module ../../lib/x86_64-linux-gnu/titleformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 [ 25%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nulformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 [ 25%] Built target copyformat [ 25%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp [ 26%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp [ 26%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp [ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/nulformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/titleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o [ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molreport.so [ 26%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp [ 27%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/textformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pngformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 [ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhiaimsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 [ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dmolformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 [ 29%] Built target titleformat [ 29%] Built target nulformat [ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o [ 29%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:70: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:29: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:35: warning: '%+d' directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~~~ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 3 and 7 bytes into a destination of size 3 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/textformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/molreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fhiaimsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pngformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 29%] Built target fhiaimsformat make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend [ 29%] Built target pngformat [ 29%] Built target molreport make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake "--color=" [ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/reportformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 [ 29%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o [ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp [ 30%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp [ 30%] Built target textformat [ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/daltonformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/dmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/reportformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/castepformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/aoforceformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 [ 30%] Built target reportformat [ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/painterformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 [ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MNAformat.so [ 30%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/abinitformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 [ 30%] Built target dmolformat [ 30%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/daltonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/painterformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/MNAformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/castepformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/aoforceformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 30%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp [ 30%] Built target MNAformat [ 30%] Built target aoforceformat [ 30%] Built target castepformat make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" [ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acesformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/abinitformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp [ 31%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o [ 31%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o [ 32%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 32%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp [ 32%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o [ 32%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp [ 32%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build [ 32%] Built target abinitformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 33%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o [ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o [ 33%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/povrayformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/confabreport.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 [ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/svgformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 [ 34%] Built target acesformat make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 35%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/povrayformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/confabreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/svgformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/asciiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crystal09format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Built target svgformat make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend [ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp [ 36%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Built target povrayformat [ 36%] Built target confabreport make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mol2format.so [ 36%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 [ 36%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/asciiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crystal09format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_descriptors.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 [ 36%] Built target crystal09format make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 36%] Built target asciiformat make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mol2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fchkformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 [ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o [ 36%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp [ 36%] Built target mol2format In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp [ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/adfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 [ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/hinformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 37%] Built target plugin_descriptors make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend [ 38%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fchkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 38%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp [ 38%] Built target fchkformat make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 535 | std::bind2nd(std::not_equal_to(), 0.0)); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_function.h:1435: /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:589:36: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = divides; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 589 | std::bind2nd(std::divides(), max / 100.0)); | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ [ 39%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o [ 39%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/hinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausscubeformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 [ 39%] Built target hinformat make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/adfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 [ 40%] Built target adfformat /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/iomanip:42, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 40%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp [ 40%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pwscfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausscubeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp [ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/jaguarformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 40%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o [ 40%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_fingerprints.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausszmatformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 [ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/turbomoleformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 42%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp [ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/inchiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 [ 42%] Built target gausscubeformat [ 42%] Built target pdbformat make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend [ 42%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/turbomoleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pwscfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/jaguarformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausszmatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_fingerprints.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 42%] Built target pwscfformat make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake "--color=" [ 42%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o [ 42%] Built target turbomoleformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp [ 43%] Built target plugin_fingerprints [ 43%] Built target jaguarformat [ 43%] Built target gausszmatformat make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/inchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gulpformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 [ 44%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o [ 44%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp [ 44%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xsfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 [ 44%] Built target inchiformat make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake "--color=" [ 45%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gulpformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 45%] Built target gulpformat make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend [ 46%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/APIInterface.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 [ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/zindoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 [ 47%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp [ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp [ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molproformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xsfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 47%] Built target xsfformat make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake "--color=" [ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/CSRformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 47%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/APIInterface.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/molproformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/zindoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Built target APIInterface make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 47%] Built target zindoformat make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend [ 47%] Built target molproformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend [ 47%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/CSRformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/qchemformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Built target CSRformat [ 47%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp [ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/qchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp [ 47%] Built target qchemformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/PQSformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 [ 48%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/amberformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 [ 48%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/alchemyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/PQSformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 50%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 32 | struct Order : public std::binary_function, std::pair, bool> | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 50%] Built target PQSformat [ 50%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp [ 50%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/amberformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/alchemyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 51%] Built target amberformat [ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acrformat.so [ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/siestaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend [ 52%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/boxformat.so [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/balstformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp [ 52%] Built target alchemyformat make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake "--color=" [ 52%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacheformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/boxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/siestaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacheformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/balstformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacaoformat.so [ 52%] Built target boxformat [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 [ 52%] Built target cacheformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake "--color=" [ 52%] Built target balstformat make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake "--color=" [ 52%] Built target siestaformat [ 52%] Built target acrformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp [ 53%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp [ 53%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp [ 53%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake "--color=" [ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chem3dformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 [ 54%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawct.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build [ 55%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 55%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cccformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 55%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chem3dformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawct.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacaoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/carformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 2865 | snprintf(tcount, 10, "%d", hcount); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 2857 | snprintf(tcount, 10, "%d", i); | ^ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 56%] Built target chem3dformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend [ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/bgfformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 [ 56%] Built target gamessformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" [ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemtoolformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 56%] Built target cacaoformat [ 56%] Built target chemdrawct make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cccformat.dir/link.d -Wl,--enable-new-dtags 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake "--color=" [ 56%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp [ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mopacformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 57%] Built target cccformat make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend [ 58%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp [ 58%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o [ 58%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 58%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/carformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 58%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS 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| struct binary_function | ^~~~~~~~~~~~~~~ [ 58%] Built target carformat make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemtoolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 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-Wl,--dependency-file,CMakeFiles/mopacformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f 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--verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build [ 58%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 58%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp [ 58%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake "--color=" [ 58%] Built target bgfformat [ 58%] Built target mopacformat make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 58%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gaussformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 [ 58%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o [ 58%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/nwchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 58%] Built target nwchemformat make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 58%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gaussformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/featformat.so [ 59%] Built target gaussformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cssrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 [ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gromos96format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 60%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/featformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 60%] Built target featformat make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gromos96format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cssrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake "--color=" [ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 60%] Built target cssrformat make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 60%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o [ 60%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp [ 60%] Built target gromos96format make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend [ 60%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 60%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crkformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fhformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 [ 61%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 61%] Built target fhformat make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend [ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fingerprintformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o [ 62%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp [ 62%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/orcaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 [ 62%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_ops.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 [ 62%] Built target fastaformat make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 62%] Built target crkformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake "--color=" make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o [ 62%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fingerprintformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/freefracformat.so [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fpsformat.so [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpqcformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/exyzformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 [ 63%] Built target fingerprintformat make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/ghemicalformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/freefracformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fpsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/orcaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpqcformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_ops.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/exyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpdformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 63%] Built target fpsformat make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make[4]: Entering directory 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake "--color=" [ 64%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o [ 64%] Built target exyzformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake "--color=" [ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/vaspformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o [ 64%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp [ 64%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmodformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 [ 65%] Built target freefracformat [ 65%] Built target orcaformat make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 65%] Built target plugin_ops make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mmodformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/vaspformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/ghemicalformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Built target vaspformat [ 65%] Built target ghemicalformat make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake "--color=" [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cofformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake "--color=" [ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msmsformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build [ 65%] Built target mpdformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp [ 66%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o [ 66%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp [ 67%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp [ 67%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp [ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" [ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastsearchformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msmsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cofformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp [ 68%] Built target msmsformat make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake "--color=" [ 68%] Built target cofformat make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mdlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 68%] Built target mmodformat make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend [ 68%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp [ 68%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 68%] Built target mdlformat [ 68%] Built target msiformat make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake "--color=" [ 69%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastsearchformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/maeformat.so [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessukformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^~~~ ~~~ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ [ 69%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o [ 69%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pcmodelformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 69%] Built target fastsearchformat make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend [ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/outformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pcmodelformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/opendxformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 [ 70%] Built target pcmodelformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 70%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessukformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/outformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/maeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/shelxformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/posformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 [ 70%] Built target gamessukformat make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake "--color=" [ 70%] Built target maeformat [ 70%] Built target outformat make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pointcloudformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 [ 70%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake "--color=" [ 70%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=] 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:15: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 12 bytes into a destination of size 4 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp [ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/groformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/shelxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/opendxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pointcloudformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:15: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:60: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In function 'int snprintf(char*, size_t, const char*, ...)', inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:19: /usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/posformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 71%] Linking CXX shared module ../../lib/x86_64-linux-gnu/unichemformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 [ 71%] Built target shelxformat make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend [ 71%] Built target opendxformat make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake "--color=" [ 71%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lmpdatformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build [ 71%] Built target posformat make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake "--color=" [ 71%] Built target pointcloudformat make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 73%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o [ 73%] Linking CXX shared module ../../lib/x86_64-linux-gnu/viewmolformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ [ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xedformat.so In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 74%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 [ 74%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/groformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/stlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake "--color=" [ 74%] Built target groformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 74%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o [ 74%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/viewmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xedformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/unichemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lmpdatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 74%] Built target viewmolformat [ 74%] Built target lmpdatformat [ 74%] Built target xedformat make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake "--color=" [ 74%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp [ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 74%] Built target unichemformat make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 75%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp [ 75%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:51: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:417:55: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 417 | cout << "Open Babel " << BABEL_VERSION << " -- " << __DATE__ << " -- " | ^~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ [ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/yasaraformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 [ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smilesformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/stlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/tinkerformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 [ 75%] Built target stlformat make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 75%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_forcefields.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 [ 75%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp [ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdffformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 [ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dlpolyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/tinkerformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 75%] Built target tinkerformat [ 75%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/yasaraformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/moldenformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/smilesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 75%] Built target yasaraformat make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake "--color=" [ 75%] Built target smilesformat make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xyzformat.so [ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rxnformat.so [ 75%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 76%] Linking CXX shared module ../../lib/x86_64-linux-gnu/thermoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/map:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mdffformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_tree.h:65, from /usr/include/c++/14/map:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 76%] Built target mdffformat make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp 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-Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/dlpolyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 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In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 76%] Built target plugin_forcefields [ 76%] Built target rxnformat make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend [ 76%] Built target xyzformat make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir 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/build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake "--color=" make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/thermoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 77%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp [ 78%] Built target thermoformat [ 78%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o [ 79%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lpmdformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 79%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build [ 78%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 [ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pqrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp [ 79%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 79%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp [ 79%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:30: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pqrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lpmdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 79%] Built target pqrformat make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 79%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake "--color=" [ 79%] Linking CXX shared module ../../lib/x86_64-linux-gnu/png2format.so [ 79%] Linking CXX executable ../bin/obabel cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 [ 79%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp [ 80%] Linking CXX executable ../bin/obenergy cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake "--color=" [ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmcifformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Built target lpmdformat make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend [ 80%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obabel.dir/link.d CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 80%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o [ 80%] Built target obabel cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/png2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rinchiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:38: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mmcifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obenergy.dir/link.d CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 81%] Built target png2format [ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rsmiformat.so make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 [ 81%] Built target mmcifformat make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend [ 81%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake "--color=" [ 81%] Built target obenergy make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake "--color=" make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 81%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o [ 81%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp [ 81%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rinchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 82%] Linking CXX executable ../bin/obsym cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 [ 82%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MCDLformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 [ 83%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o [ 83%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp [ 83%] Built target rinchiformat make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:10: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:1: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 83%] Linking CXX executable ../bin/obtautomer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 [ 83%] Linking CXX executable ../bin/obgen [ 83%] Linking CXX executable ../bin/obconformer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 [ 83%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp [ 84%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchem.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rsmiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o [ 84%] Linking CXX executable ../bin/obminimize cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 [ 84%] Linking CXX executable ../bin/obfit [ 84%] Linking CXX executable ../bin/obfitall cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 [ 84%] Built target rsmiformat [ 85%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obsym.dir/link.d CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" [ 86%] Linking CXX executable ../bin/obprop cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:31: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cdxmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 [ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/wlnformat.so [ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smileyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 [ 86%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 86%] Built target obsym [ 86%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obprop.dir/link.d CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 86%] Linking CXX executable ../bin/obmm cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 [ 86%] Linking CXX executable ../bin/obgrep cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 [ 86%] Built target obminimize [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp [ 86%] Built target obtautomer [ 86%] Built target obfitall [ 86%] Built target obfit [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp [ 87%] Linking CXX executable ../bin/obthermo [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp [ 87%] Built target obgen [ 87%] Built target obprop [ 87%] Built target xmlformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 87%] Built target obconformer [ 87%] Built target MCDLformat [ 87%] Built target pubchem [ 87%] Linking CXX executable ../bin/obprobe cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/wlnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 88%] Linking CXX executable ../bin/obrotate cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/smileyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cdxmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgrep.dir/link.d CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 88%] Linking CXX executable ../bin/obrotamer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obmm.dir/link.d CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 89%] Built target obgrep [ 89%] Built target smileyformat [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp [ 89%] Linking CXX executable ../bin/test_inchiwrite cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 89%] Built target obmm [ 89%] Built target cdxmlformat [ 89%] Built target wlnformat [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obprobe.dir/link.d CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obthermo.dir/link.d CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 90%] Built target obprobe [ 90%] Linking CXX executable ../bin/roundtrip cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrotate.dir/link.d CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrotamer.dir/link.d CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 90%] Built target obthermo [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o [ 90%] Linking CXX executable ../bin/obdistgen cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 [ 90%] Built target obrotamer [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/test_inchiwrite.dir/link.d CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 90%] Built target test_inchiwrite [ 90%] Built target obrotate [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/roundtrip.dir/link.d CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obdistgen.dir/link.d CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Built target roundtrip [ 91%] Built target obdistgen [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cifformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Linking CXX executable ../bin/obrms cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:3: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:1: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/stdexcept:39, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 91%] Built target cifformat [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp [ 92%] Linking CXX executable ../bin/obspectrophore cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrms.dir/link.d CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp [ 92%] Built target obrms [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obspectrophore.dir/link.d CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 94%] Built target obspectrophore [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp [ 94%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawcdx.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp [ 94%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbqtformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawcdx.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 94%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlreactformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/stdexcept:39, from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 94%] Built target chemdrawcdx [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbqtformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 94%] Built target pdbqtformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlreactformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 95%] Built target cmlreactformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:13: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:10: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:13: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:10: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/wx-3.2/wx/stringimpl.h:66, from /usr/include/wx-3.2/wx/unichar.h:15, from /usr/include/wx-3.2/wx/strvararg.h:19, from /usr/include/wx-3.2/wx/string.h:37, from /usr/include/wx-3.2/wx/memory.h:15, from /usr/include/wx-3.2/wx/object.h:19, from /usr/include/wx-3.2/wx/tokenzr.h:14, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/wx-3.2/wx/stringimpl.h:66, from /usr/include/wx-3.2/wx/unichar.h:15, from /usr/include/wx-3.2/wx/strvararg.h:19, from /usr/include/wx-3.2/wx/string.h:37, from /usr/include/wx-3.2/wx/memory.h:15, from /usr/include/wx-3.2/wx/object.h:19, from /usr/include/wx-3.2/wx/tokenzr.h:14, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:18: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:79: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_delete_dummy(PyObject*, PyObject*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:72: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21939:34: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21939 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp [ 98%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdoodlejsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target chemdoodlejsonformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemkinformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemkinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Built target chemkinformat [ 99%] Linking CXX executable ../bin/test_runner cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 [ 99%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchemjsonformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 99%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pubchemjsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target pubchemjsonformat /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/test_runner.dir/link.d CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target test_runner /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory 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CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target plugin_charges [ 99%] Linking CXX shared module ../lib/x86_64-linux-gnu/_openbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/bindings_python.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/_openbabel.so "CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o" -lpython3.12 ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [100%] Built target bindings_python [100%] Linking CXX shared module ../lib/x86_64-linux-gnu/OpenBabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_perl.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/bindings_perl.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/OpenBabel.so "CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o" /usr/lib/x86_64-linux-gnu/libperl.so.5.40 ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -ldl -lm -lpthread -lc -lcrypt make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [100%] Built target bindings_perl make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -C /build/reproducible-path/openbabel-3.1.1+dfsg/builddir docs make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 docs make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make -f CMakeFiles/Makefile2 doc/CMakeFiles/docs.dir/all make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/depend make[5]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/doc /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/doc /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/doc/CMakeFiles/docs.dir/DependInfo.cmake "--color=" make[5]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/build make[5]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg && /usr/bin/doxygen /build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile warning: Tag 'TCL_SUBST' at line 203 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'SYMBOL_CACHE_SIZE' at line 336 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'COLS_IN_ALPHA_INDEX' at line 867 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'HTML_TIMESTAMP' at line 963 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'FORMULA_TRANSPARENT' at line 1185 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'LATEX_SOURCE_CODE' at line 1324 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_SCHEMA' at line 1422 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_DTD' at line 1428 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'PERL_PATH' at line 1599 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 1611 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'MSCGEN_PATH' at line 1620 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_FONTNAME' at line 1650 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_FONTSIZE' at line 1655 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'DOT_TRANSPARENT' at line 1804 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: argument 'a4wide' for option PAPER_TYPE is not a valid enum value Using the default: a4! warning: doxygen no longer ships with the FreeSans font. You may want to clear or change DOT_FONTNAME. Otherwise you run the risk that the wrong font is being used for dot generated graphs. /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotor.h:580: warning: unbalanced grouping commands /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetraplanar.h:38: warning: multiple use of section label 'Combinations' while adding section, (first occurrence: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h, line 41) /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:336: warning: documented symbol 'int DiverseConfGen' was not declared or defined. /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/canon.h:28: warning: found documented return type for OpenBabel::CanonicalLabels that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data_utilities.h:39: warning: The following parameters of OpenBabel::extract_thermochemistry(OpenBabel::OBMol &mol, bool bVerbose, int *Nsymm, int Nrotbonds, double dbdt, double *temperature, double *DeltaHf0, double *DeltaHfT, double *DeltaGfT, double *DeltaSfT, double *S0T, double *CVT, double *CPT, std::vector< double > &Scomponents, double *ZPVE) are not documented: parameter 'Nrotbonds' parameter 'dbdt' parameter 'CPT' parameter 'ZPVE' /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:163: warning: argument 'Unnamed' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::ParseLine(const char *line) /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:163: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::ParseLine(const char *line) is not documented: parameter 'line' /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:167: warning: argument 'dhof1' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:167: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) is not documented: parameter 'dhofT' /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:154: warning: found documented return type for OpenBabel::OBFFCalculation2::SetupPointers that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:183: warning: found documented return type for OpenBabel::OBFFCalculation3::SetupPointers that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:214: warning: found documented return type for OpenBabel::OBFFCalculation4::SetupPointers that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:53: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:63: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:65: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfPoints that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:69: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfSteps that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotamer.h:90: warning: found documented return type for OpenBabel::OBRotamerList::GetReferenceArray that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotamer.h:110: warning: found documented return type for OpenBabel::OBRotamerList::ExpandConformerList that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotor.h:79: warning: found documented return type for OpenBabel::OBRotorRule::GetReferenceAtoms that does not return anything /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/text.h:41: warning: argument 'pos' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/text.h:41: warning: argument 'ToInsertOnly' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:508: warning: argument 'cart' of command @param is not found in the argument list of OBUnitCell::MinimumImageFractional(vector3 frac) /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:508: warning: The following parameter of OpenBabel::OBUnitCell::MinimumImageFractional(vector3 frac) is not documented: parameter 'frac' make[5]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Built target docs make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' debian/rules override_dh_auto_test make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' BABEL_LIBDIR=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ dh_auto_test cd builddir && make -j42 test ARGS\+=--verbose ARGS\+=-j42 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Running tests... /usr/bin/ctest --force-new-ctest-process --verbose -j42 UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Test project /build/reproducible-path/openbabel-3.1.1+dfsg/builddir Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: test_align_1 1: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "1" 1: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 1: Environment variables: 1: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 1: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 1: Test timeout computed to be: 1500 test 2 Start 2: test_align_2 2: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "2" 2: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 2: Environment variables: 2: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 2: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 2: Test timeout computed to be: 1500 test 3 Start 3: test_align_3 3: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "3" 3: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 3: Environment variables: 3: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 3: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 3: Test timeout computed to be: 1500 test 4 Start 4: test_align_4 4: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "4" 4: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 4: Environment variables: 4: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 4: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 4: Test timeout computed to be: 1500 test 5 Start 5: test_align_5 5: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "5" 5: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 5: Environment variables: 5: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 5: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 5: Test timeout computed to be: 1500 test 6 Start 6: test_alias_1 6: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aliastest" "1" 6: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 6: Environment variables: 6: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 6: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 6: Test timeout computed to be: 1500 test 7 Start 7: test_automorphism_1 7: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "1" 7: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 7: Environment variables: 7: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 7: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 7: Test timeout computed to be: 1500 test 8 Start 8: test_automorphism_2 8: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "2" 8: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 8: Environment variables: 8: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 8: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 8: Test timeout computed to be: 1500 test 9 Start 9: test_automorphism_3 9: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "3" 9: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 9: Environment variables: 9: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 9: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 9: Test timeout computed to be: 1500 test 10 Start 10: test_automorphism_4 10: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "4" 10: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 10: Environment variables: 10: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 10: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 10: Test timeout computed to be: 1500 test 11 Start 11: test_automorphism_5 11: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "5" 11: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 11: Environment variables: 11: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 11: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 11: Test timeout computed to be: 1500 test 12 Start 12: test_automorphism_6 12: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "6" 12: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 12: Environment variables: 12: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 12: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 12: Test timeout computed to be: 1500 test 13 Start 13: test_automorphism_7 13: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "7" 13: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 13: Environment variables: 13: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 13: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 13: Test timeout computed to be: 1500 test 14 Start 14: test_automorphism_8 14: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "8" 14: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 14: Environment variables: 14: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 14: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 14: Test timeout computed to be: 1500 test 15 Start 15: test_automorphism_9 15: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "9" 15: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 15: Environment variables: 15: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 15: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 15: Test timeout computed to be: 1500 test 16 Start 16: test_automorphism_10 16: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "10" 16: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 16: Environment variables: 16: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 16: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 16: Test timeout computed to be: 1500 test 17 Start 17: test_builder_1 17: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "1" 17: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 17: Environment variables: 17: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 17: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 17: Test timeout computed to be: 1500 test 18 Start 18: test_builder_2 18: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "2" 18: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 18: Environment variables: 18: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 18: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 18: Test timeout computed to be: 1500 test 19 Start 19: test_builder_3 19: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "3" 19: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 19: Environment variables: 19: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 19: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 19: Test timeout computed to be: 1500 test 20 Start 20: test_builder_4 20: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "4" 20: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 20: Environment variables: 20: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 20: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 20: Test timeout computed to be: 1500 test 21 Start 21: test_builder_5 21: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "5" 21: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 21: Environment variables: 21: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 21: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 21: Test timeout computed to be: 1500 test 22 Start 22: test_builder_6 22: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "6" 22: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 22: Environment variables: 22: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 22: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 22: Test timeout computed to be: 1500 test 23 Start 23: test_canonconsistent_1 23: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "1" 23: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 23: Environment variables: 23: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 23: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 23: Test timeout computed to be: 1500 test 24 Start 24: test_canonconsistent_2 24: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "2" 24: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 24: Environment variables: 24: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 24: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 24: Test timeout computed to be: 1500 test 25 Start 25: test_canonconsistent_3 25: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "3" 25: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 25: Environment variables: 25: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 25: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 25: Test timeout computed to be: 1500 test 26 Start 26: test_canonfragment_1 26: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonfragmenttest" "1" 26: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 26: Environment variables: 26: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 26: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 26: Test timeout computed to be: 1500 test 27 Start 27: test_canonstable_1 27: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonstabletest" "1" 27: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 27: Environment variables: 27: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 27: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 27: Test timeout computed to be: 1500 test 28 Start 28: test_carspacegroup_1 28: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "1" 28: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 28: Environment variables: 28: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 28: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 28: Test timeout computed to be: 1500 test 29 Start 29: test_carspacegroup_2 29: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "2" 29: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 29: Environment variables: 29: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 29: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 29: Test timeout computed to be: 1500 test 30 Start 30: test_carspacegroup_3 30: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "3" 30: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 30: Environment variables: 30: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 30: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 30: Test timeout computed to be: 1500 test 31 Start 31: test_carspacegroup_4 31: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "4" 31: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 31: Environment variables: 31: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 31: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 31: Test timeout computed to be: 1500 test 32 Start 32: test_cifspacegroup_1 32: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "1" 32: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 32: Environment variables: 32: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 32: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 32: Test timeout computed to be: 1500 test 33 Start 33: test_cifspacegroup_2 33: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "2" 33: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 33: Environment variables: 33: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 33: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 33: Test timeout computed to be: 1500 test 34 Start 34: test_cifspacegroup_3 34: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "3" 34: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 34: Environment variables: 34: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 34: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 34: Test timeout computed to be: 1500 test 35 Start 35: test_cifspacegroup_4 35: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "4" 35: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 35: Environment variables: 35: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 35: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 35: Test timeout computed to be: 1500 test 36 Start 36: test_cifspacegroup_5 36: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "5" 36: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 36: Environment variables: 36: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 36: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 36: Test timeout computed to be: 1500 test 37 Start 37: test_cifspacegroup_6 37: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "6" 37: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 37: Environment variables: 37: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 37: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 37: Test timeout computed to be: 1500 test 38 Start 38: test_cifspacegroup_7 38: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "7" 38: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 38: Environment variables: 38: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 38: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 38: Test timeout computed to be: 1500 test 39 Start 39: test_cifspacegroup_8 39: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "8" 39: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 39: Environment variables: 39: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 39: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 39: Test timeout computed to be: 1500 test 40 Start 40: test_cifspacegroup_9 40: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "9" 40: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 40: Environment variables: 40: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 40: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 40: Test timeout computed to be: 1500 test 41 Start 41: test_cifspacegroup_10 41: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "10" 41: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 41: Environment variables: 41: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 41: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 41: Test timeout computed to be: 1500 test 42 Start 42: test_cifspacegroup_11 42: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "11" 42: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 42: Environment variables: 42: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 42: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 42: Test timeout computed to be: 1500 6: 7: testAutomorphisms 7: 8 8: Hao, Xu paper, fig. 2: structure 1 9: Hao, Xu paper, fig. 2: structure 2 10: Hao, Xu paper, fig. 2: structure 3 11: Hao, Xu paper, fig. 2: structure 4 12: Hao, Xu paper, fig. 2: structure 5 13: Hao, Xu paper, fig. 2: structure 6 14: Hao, Xu paper, fig. 2: structure 7 15: Hao, Xu paper, fig. 2: structure 8 16: Hao, Xu paper, fig. 2: structure 9 17: Starting forcefield.sdf 18: Starting filterset.sdf 19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O 21: ============================== 21: *** Open Babel Warning in ParseSmiles 21: Ignoring stereochemistry. Not enough connections to this atom. 22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 1/229 Test #1: test_align_1 ..................... Passed 0.08 sec 2/229 Test #2: test_align_2 ..................... Passed 0.10 sec 3/229 Test #3: test_align_3 ..................... Passed 0.09 sec 4/229 Test #6: test_alias_1 ..................... Passed 0.09 sec 5/229 Test #7: test_automorphism_1 .............. Passed 0.09 sec 6/229 Test #8: test_automorphism_2 .............. Passed 0.09 sec 7/229 Test #9: test_automorphism_3 .............. Passed 0.09 sec 8/229 Test #10: test_automorphism_4 .............. Passed 0.08 sec 9/229 Test #11: test_automorphism_5 .............. Passed 0.08 sec 10/229 Test #12: test_automorphism_6 .............. Passed 0.08 sec 11/229 Test #13: test_automorphism_7 .............. Passed 0.08 sec 12/229 Test #14: test_automorphism_8 .............. Passed 0.08 sec 13/229 Test #15: test_automorphism_9 .............. Passed 0.08 sec 14/229 Test #16: test_automorphism_10 ............. Passed 0.07 sec 15/229 Test #34: test_cifspacegroup_3 ............. Passed 0.04 sec test 43 Start 43: test_cifspacegroup_12 43: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "12" 43: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 43: Environment variables: 43: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 43: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 43: Test timeout computed to be: 1500 test 44 Start 44: test_cifspacegroup_13 44: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "13" 44: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 44: Environment variables: 44: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 44: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 44: Test timeout computed to be: 1500 test 45 Start 45: test_cistrans_1 45: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "1" 45: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 45: Environment variables: 45: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 45: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 45: Test timeout computed to be: 1500 test 46 Start 46: test_cistrans_2 46: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "2" 46: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 46: Environment variables: 46: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 46: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 46: Test timeout computed to be: 1500 test 47 Start 47: test_cistrans_3 47: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "3" 47: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 47: Environment variables: 47: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 47: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 47: Test timeout computed to be: 1500 test 48 Start 48: test_cistrans_4 48: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "4" 48: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 48: Environment variables: 48: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 48: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 48: Test timeout computed to be: 1500 test 49 Start 49: test_cistrans_5 49: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "5" 49: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 49: Environment variables: 49: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 49: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 49: Test timeout computed to be: 1500 test 50 Start 50: test_cistrans_6 50: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "6" 50: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 50: Environment variables: 50: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 50: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 50: Test timeout computed to be: 1500 test 51 Start 51: test_cistrans_7 51: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "7" 51: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 51: Environment variables: 51: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 51: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 51: Test timeout computed to be: 1500 test 52 Start 52: test_cistrans_8 52: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "8" 52: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 52: Environment variables: 52: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 52: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 52: Test timeout computed to be: 1500 test 53 Start 53: test_cistrans_9 53: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "9" 53: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 53: Environment variables: 53: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 53: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 53: Test timeout computed to be: 1500 test 54 Start 54: test_conversion_1 54: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "conversion" "1" 54: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 54: Environment variables: 54: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 54: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 54: Test timeout computed to be: 1500 test 55 Start 55: test_graphsym_1 55: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "1" 55: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 55: Environment variables: 55: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 55: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 55: Test timeout computed to be: 1500 test 56 Start 56: test_graphsym_2 56: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "2" 56: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 56: Environment variables: 56: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 56: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 56: Test timeout computed to be: 1500 test 57 Start 57: test_graphsym_3 57: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "3" 57: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 57: Environment variables: 57: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 57: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 57: Test timeout computed to be: 1500 17: 16/229 Test #26: test_canonfragment_1 ............. Passed 0.10 sec 24: PASSED TESTS: 10/10 25: PASSED TESTS: 20/20 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : double bond begin id is invalid. 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : double bond end id is invalid. 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. 55: Testing generic smiles <-> canonical smiles 56: Testing generic smiles <-> canonical smiles 17/229 Test #4: test_align_4 ..................... Passed 0.14 sec 18/229 Test #24: test_canonconsistent_2 ........... Passed 0.10 sec 19/229 Test #25: test_canonconsistent_3 ........... Passed 0.10 sec 20/229 Test #28: test_carspacegroup_1 ............. Passed 0.09 sec 21/229 Test #45: test_cistrans_1 .................. Passed 0.04 sec 22/229 Test #46: test_cistrans_2 .................. Passed 0.04 sec 23/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec 24/229 Test #48: test_cistrans_4 .................. Passed 0.03 sec 25/229 Test #49: test_cistrans_5 .................. Passed 0.03 sec test 58 Start 58: test_graphsym_4 58: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "4" 58: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 58: Environment variables: 58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 58: Test timeout computed to be: 1500 test 59 Start 59: test_graphsym_5 59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" 59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 59: Environment variables: 59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 59: Test timeout computed to be: 1500 test 60 Start 60: test_gzip_1 60: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" 60: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 60: Environment variables: 60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 60: Test timeout computed to be: 1500 test 61 Start 61: test_addh_1 61: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" 61: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 61: Environment variables: 61: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 61: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 61: Test timeout computed to be: 1500 test 62 Start 62: test_implicitH_1 62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" 62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 62: Environment variables: 62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 62: Test timeout computed to be: 1500 test 63 Start 63: test_lssr_1 63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" 63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 63: Environment variables: 63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 63: Test timeout computed to be: 1500 test 64 Start 64: test_lssr_2 64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" 64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 64: Environment variables: 64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 64: Test timeout computed to be: 1500 test 65 Start 65: test_lssr_3 65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" 65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 65: Environment variables: 65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 65: Test timeout computed to be: 1500 test 66 Start 66: test_lssr_4 66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" 66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 66: Environment variables: 66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 66: Test timeout computed to be: 1500 test 67 Start 67: test_lssr_5 67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" 67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 67: Environment variables: 67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 67: Test timeout computed to be: 1500 55: smiles: C[C@H](O)N 55: mol1.NumAtoms = 4 55: canSmiles: C[C@H](O)N 55: mol2.NumAtoms = 4 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: Cl[C@@](CCl)(I)Br 55: mol1.NumAtoms = 6 55: canSmiles: ClC[C@](I)(Br)Cl 55: mol2.NumAtoms = 6 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: Cl/C=C/F 55: mol1.NumAtoms = 4 55: canSmiles: F/C=C/Cl 55: mol2.NumAtoms = 4 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 55: mol1.NumAtoms = 19 55: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O 55: mol2.NumAtoms = 19 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5 55: mol1.NumAtoms = 23 55: canSmiles: COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3 55: mol2.NumAtoms = 23 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 55: mol1.NumAtoms = 12 55: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O 55: mol2.NumAtoms = 12 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 55: mol1.NumAtoms = 23 55: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC 55: mol2.NumAtoms = 23 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C 55: mol1.NumAtoms = 18 55: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C 55: mol2.NumAtoms = 18 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC[C@H](O1)CC[C@@]12CCCO2 55: mol1.NumAtoms = 11 55: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 55: mol2.NumAtoms = 11 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CN1CCC[C@H]1c2cccnc2 55: mol1.NumAtoms = 12 55: canSmiles: CN1CCC[C@H]1c1cccnc1 55: mol2.NumAtoms = 12 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N 55: mol1.NumAtoms = 17 55: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O 55: mol2.NumAtoms = 17 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl 55: mol1.NumAtoms = 31 55: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C 55: mol2.NumAtoms = 31 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O 55: mol1.NumAtoms = 21 55: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C 55: mol2.NumAtoms = 21 55: . 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 55: mol1.NumAtoms = 11 55: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C 55: mol2.NumAtoms = 11 55: . 55: 57: stereo/razinger_fig3.mol 18: 56 53: ============================== 53: *** Open Babel Information in IsOnSameAtom 53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 54: ============================== 54: *** Open Babel Warning in WriteMolecule 54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 54: # Unit tests for OBConversion 54: 1..9 54: ok 1 54: ok 2 54: ok 3 54: ok 4 54: ok 5 54: ok 6 54: ok 7 54: ok 8 58: stereo/razinger_fig7_20.mol 59: stereo/razinger_fig7_48.mol 60: 60: # Testing gzip handling... 61: 61: # Testing addh handling... 63: Shuffling: aromatics.smi 64: Shuffling: nci.smi 65: Shuffling: attype.00.smi 66: Shuffling: rings/tetrahedron.mdl 26/229 Test #5: test_align_5 ..................... Passed 0.20 sec 27/229 Test #19: test_builder_3 ................... Passed 0.18 sec 28/229 Test #20: test_builder_4 ................... Passed 0.18 sec 29/229 Test #21: test_builder_5 ................... Passed 0.17 sec 30/229 Test #22: test_builder_6 ................... Passed 0.17 sec 31/229 Test #50: test_cistrans_6 .................. Passed 0.09 sec 32/229 Test #51: test_cistrans_7 .................. Passed 0.09 sec 33/229 Test #53: test_cistrans_9 .................. Passed 0.08 sec 34/229 Test #55: test_graphsym_1 .................. Passed 0.08 sec test 68 Start 68: test_isomorphism_1 68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" 68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 68: Environment variables: 68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 68: Test timeout computed to be: 1500 test 69 Start 69: test_isomorphism_2 69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" 69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 69: Environment variables: 69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 69: Test timeout computed to be: 1500 test 70 Start 70: test_isomorphism_3 70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" 70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 70: Environment variables: 70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 70: Test timeout computed to be: 1500 test 71 Start 71: test_isomorphism_4 71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" 71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 71: Environment variables: 71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 71: Test timeout computed to be: 1500 test 72 Start 72: test_isomorphism_5 72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" 72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 72: Environment variables: 72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 72: Test timeout computed to be: 1500 test 73 Start 73: test_isomorphism_6 73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" 73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 73: Environment variables: 73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 73: Test timeout computed to be: 1500 test 74 Start 74: test_isomorphism_7 74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" 74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 74: Environment variables: 74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 74: Test timeout computed to be: 1500 test 75 Start 75: test_isomorphism_8 75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" 75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 75: Environment variables: 75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 75: Test timeout computed to be: 1500 test 76 Start 76: test_isomorphism_9 76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" 76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 76: Environment variables: 76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 76: Test timeout computed to be: 1500 57: 1: 1 57: 2: 1 57: 3: 1 57: 4: 1 57: 5: 2 57: 6: 2 57: 7: 2 57: 8: 2 57: 9: 3 57: 10: 3 57: 11: 3 57: 12: 3 57: 13: 4 57: 14: 4 57: stereo/razinger_fig7_1.mol 57: 1: 1 57: 2: 5 57: 3: 2 57: 4: 4 57: 5: 3 57: stereo/razinger_fig7_2.mol 57: 1: 4 57: 2: 5 57: 3: 7 57: 4: 6 57: 5: 6 57: 6: 7 57: 7: 5 57: 8: 4 57: 9: 3 57: 10: 3 57: 11: 2 57: 12: 2 57: 13: 1 57: 14: 1 57: stereo/razinger_fig7_3.mol 57: 1: 3 57: 2: 5 57: 3: 1 57: 4: 5 57: 5: 6 57: 6: 3 57: 7: 7 57: 8: 7 57: 9: 2 57: 10: 2 57: 11: 4 57: 12: 4 57: stereo/razinger_fig7_4.mol 57: 1: 7 57: 2: 5 57: 3: 6 57: 4: 6 57: 5: 3 57: 6: 4 57: 7: 1 57: 8: 2 57: 9: 4 57: 10: 3 57: stereo/razinger_fig7_5.mol 57: 1: 4 57: 2: 4 57: 3: 4 57: 4: 5 57: 5: 3 57: 6: 3 57: 7: 3 57: 8: 1 57: 9: 2 57: 10: 1 57: 11: 2 57: 12: 2 57: 13: 1 57: stereo/razinger_fig7_6.mol 57: 1: 3 57: 2: 4 57: 3: 3 57: 4: 3 57: 5: 3 57: 6: 1 57: 7: 2 57: 8: 1 57: 9: 2 57: 10: 1 57: 11: 2 57: 12: 1 57: 13: 2 57: stereo/razinger_fig7_7.mol 57: 1: 6 57: 2: 7 57: 3: 5 57: 4: 6 57: 5: 6 57: 6: 1 57: 7: 4 57: 8: 3 57: 9: 2 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_8.mol 57: 1: 6 57: 2: 7 57: 3: 5 57: 4: 6 57: 5: 5 57: 6: 1 57: 7: 2 57: 8: 1 57: 9: 2 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_9.mol 57: 1: 8 57: 2: 10 57: 3: 9 57: 4: 8 57: 5: 7 57: 6: 5 57: 7: 2 57: 8: 1 57: 9: 6 57: 10: 3 57: 11: 4 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_10.mol 57: 1: 10 57: 2: 13 57: 3: 11 57: 4: 12 57: 5: 9 57: 6: 5 57: 7: 2 57: 8: 1 57: 9: 6 57: 10: 7 57: 11: 8 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_11.mol 57: 1: 2 57: 2: 8 57: 3: 1 57: 4: 4 57: 5: 3 57: 6: 4 57: 7: 7 57: 8: 5 57: 9: 5 57: 10: 6 57: 11: 3 57: 12: 7 57: 13: 1 57: 14: 2 57: 15: 6 57: 16: 8 57: 17: 9 57: stereo/razinger_fig7_12.mol 57: 1: 6 57: 2: 16 57: 3: 5 57: 4: 4 57: 5: 7 57: 6: 8 57: 7: 13 57: 8: 11 57: 9: 9 57: 10: 12 57: 11: 3 57: 12: 15 57: 13: 1 57: 14: 2 57: 15: 10 57: 16: 14 57: 17: 17 57: stereo/razinger_fig7_13.mol 57: 1: 4 57: 2: 4 57: 3: 3 57: 4: 2 57: 5: 1 57: 6: 3 57: 7: 1 57: 8: 2 57: 9: 3 57: 10: 2 57: 11: 1 57: 12: 3 57: 13: 2 57: 14: 1 57: stereo/razinger_fig7_14.mol 57: 1: 2 57: 2: 3 57: 3: 4 57: 4: 4 57: 5: 3 57: 6: 1 57: 7: 1 57: stereo/razinger_fig7_15.mol 57: 1: 4 57: 2: 3 57: 3: 5 57: 4: 5 57: 5: 3 57: 6: 2 57: 7: 2 57: 8: 1 57: stereo/razinger_fig7_16.mol 57: 1: 2 57: 2: 3 57: 3: 4 57: 4: 4 57: 5: 3 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_17.mol 57: 1: 3 57: 2: 5 57: 3: 4 57: 4: 5 57: 5: 3 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_18.mol 57: 1: 3 57: 2: 2 57: 3: 2 57: 4: 3 57: 5: 2 57: 6: 2 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_19.mol 57: 1: 3 57: 2: 4 57: 3: 5 57: 4: 6 57: 5: 5 57: 6: 4 57: 7: 1 57: 8: 2 57: 9: 2 58: 1: 3 58: 2: 3 58: 3: 4 58: 4: 5 58: 5: 5 58: 6: 4 58: 7: 1 58: 8: 1 58: 9: 2 58: 10: 2 58: stereo/razinger_fig7_21.mol 58: 1: 4 58: 2: 6 58: 3: 5 58: 4: 7 58: 5: 5 58: 6: 6 58: 7: 2 58: 8: 3 58: 9: 3 58: 10: 1 58: 11: 1 58: stereo/razinger_fig7_22.mol 58: 1: 2 58: 2: 2 58: 3: 2 58: 4: 2 58: 5: 1 58: 6: 1 58: 7: 1 58: 8: 1 58: stereo/razinger_fig7_23.mol 58: 1: 4 58: 2: 3 58: 3: 4 58: 4: 3 58: 5: 1 58: 6: 2 58: 7: 1 58: 8: 2 58: stereo/razinger_fig7_24.mol 58: 1: 4 58: 2: 3 58: 3: 3 58: 4: 4 58: 5: 2 58: 6: 2 58: 7: 1 58: 8: 1 58: stereo/razinger_fig7_25.mol 58: 1: 2 58: 2: 3 58: 3: 4 58: 4: 2 58: 5: 3 58: 6: 3 58: 7: 4 58: 8: 4 58: 9: 1 58: 10: 4 58: 11: 1 58: 12: 1 58: 13: 2 58: 14: 3 58: 15: 2 58: 16: 1 58: stereo/razinger_fig7_26.mol 59: 1: 2 59: 2: 3 59: 3: 3 59: 4: 2 59: 5: 1 59: 6: 1 59: 7: 2 59: 8: 1 59: 9: 1 59: 10: 2 59: stereo/razinger_fig7_49.mol 59: 1: 5 59: 2: 11 59: 3: 10 59: 4: 7 59: 5: 2 59: 6: 3 59: 7: 6 59: 8: 4 59: 9: 9 59: 10: 8 59: 11: 1 59: stereo/razinger_fig7_50.mol 59: 1: 3 59: 2: 5 59: 3: 5 59: 4: 3 59: 5: 1 59: 6: 1 59: 7: 4 59: 8: 2 59: 9: 4 59: stereo/razinger_fig7_51.mol 59: 1: 3 59: 2: 6 59: 3: 7 59: 4: 5 59: 5: 1 59: 6: 2 59: 7: 4 59: 8: 4 59: 9: 6 59: 10: 7 59: 11: 3 59: 12: 2 59: 13: 1 59: 14: 5 59: stereo/razinger_fig7_52.mol 59: 1: 2 59: 2: 4 59: 3: 4 59: 4: 2 59: 5: 1 59: 6: 1 59: 7: 3 59: 8: 4 59: 9: 4 59: 10: 3 59: 11: 2 59: 12: 1 59: 13: 1 59: 14: 2 59: stereo/razinger_fig7_58.mol 59: 1: 3 59: 2: 2 59: 3: 4 59: 4: 4 59: 5: 5 59: 6: 2 59: 7: 3 59: 8: 3 59: 9: 3 59: 10: 1 59: 11: 1 59: stereo/razinger_fig7_59.mol 59: 1: 2 59: 2: 4 59: 3: 2 59: 4: 3 59: 5: 3 59: 6: 2 59: 7: 3 59: 8: 3 59: 9: 2 59: 10: 1 59: 11: 1 59: 12: 1 59: 13: 1 59: stereo/razinger_fig7_60.mol 59: 1: 3 59: 2: 7 59: 3: 4 59: 4: 5 59: 5: 6 59: 6: 4 59: 7: 5 59: 8: 6 59: 9: 3 59: 10: 2 59: 11: 1 59: 12: 2 59: 13: 1 59: stereo/razinger_fig7_64.mol 59: 1: 4 59: 2: 7 59: 3: 6 59: 4: 8 59: 5: 3 59: 6: 2 59: 7: 4 59: 8: 2 59: 9: 3 59: 10: 8 59: 11: 5 59: 12: 5 59: 13: 1 59: 14: 1 59: stereo/razinger_fig7_69.mol 59: 1: 2 59: 2: 2 59: 3: 2 59: 4: 2 59: 5: 2 59: 6: 2 59: 7: 1 59: 8: 1 59: 9: 1 59: 10: 1 59: 11: 1 59: 12: 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/10gs_vww.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/12gs_0hh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/13gs_sas.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/19gs_bsp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a2n_tet.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a42_bzu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4l_dcf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4m_prh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4q_dpc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4r_gnh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5h_bba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5v_y3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6v_npc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6w_nip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a72_pad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7a_adc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7x_fka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a82_dnn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a85_0dy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a86_0zb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a8t_061.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a96_xan.sdf 67: Verify LSSR: rings/tetrahedron.mdl 52: ============================== 52: *** Open Babel Information in IsOnSameAtom 52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O 56: mol1.NumAtoms = 24 56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O 56: mol2.NumAtoms = 24 56: . 56: 62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 62: 62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 62: 62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2 62: 62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54 62: 62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37 62: 62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38 62: 62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32 62: 62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36 62: 62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5 62: 62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2 62: 62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6 62: 62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18 62: 62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15 62: 62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12 62: 62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20 62: 62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19 62: 62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13 62: 62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17 62: 62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15 62: 62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22 62: 62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22 62: 62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3 62: 62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4 62: 62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 62: 69: testIsomorphism2 70: testIsomorphism3 71: testIsomorphism4 73: testAutomorphismMask 74: testAutomorphismMask2 75: testAutomorphismPreMapping 35/229 Test #44: test_cifspacegroup_13 ............ Passed 0.17 sec 36/229 Test #52: test_cistrans_8 .................. Passed 0.16 sec 37/229 Test #54: test_conversion_1 ................ Passed 0.15 sec 38/229 Test #56: test_graphsym_2 .................. Passed 0.14 sec 39/229 Test #57: test_graphsym_3 .................. Passed 0.14 sec 40/229 Test #59: test_graphsym_5 .................. Passed 0.13 sec 41/229 Test #62: test_implicitH_1 ................. Passed 0.11 sec test 77 Start 77: test_multicml_1 77: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "multicmltest" "1" 77: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 77: Environment variables: 77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 77: Test timeout computed to be: 1500 test 78 Start 78: test_periodic_1 78: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "1" 78: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 78: Environment variables: 78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 78: Test timeout computed to be: 1500 test 79 Start 79: test_periodic_2 79: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "2" 79: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 79: Environment variables: 79: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 79: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 79: Test timeout computed to be: 1500 test 80 Start 80: test_periodic_3 80: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "3" 80: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 80: Environment variables: 80: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 80: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 80: Test timeout computed to be: 1500 test 81 Start 81: test_periodic_4 81: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "4" 81: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 81: Environment variables: 81: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 81: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 81: Test timeout computed to be: 1500 test 82 Start 82: test_regressions_1 82: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1" 82: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 82: Environment variables: 82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 82: Test timeout computed to be: 1500 test 83 Start 83: test_regressions_221 83: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "221" 83: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 83: Environment variables: 83: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 83: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 83: Test timeout computed to be: 1500 58: 1: 4 58: 2: 3 58: 3: 3 58: 4: 4 58: 5: 3 58: 6: 3 58: 7: 1 58: 8: 1 58: 9: 2 58: 10: 2 58: 11: 2 58: 12: 2 58: stereo/razinger_fig7_27.mol 58: 1: 6 58: 2: 4 58: 3: 5 58: 4: 8 58: 5: 5 58: 6: 4 58: 7: 7 58: 8: 2 58: 9: 3 58: 10: 1 58: stereo/razinger_fig7_28.mol 58: 1: 2 58: 2: 3 58: 3: 2 58: 4: 3 58: 5: 2 58: 6: 3 58: 7: 1 58: 8: 1 58: 9: 1 58: stereo/razinger_fig7_29.mol 58: 1: 3 58: 2: 5 58: 3: 4 58: 4: 6 58: 5: 4 58: 6: 5 58: 7: 1 58: 8: 1 58: 9: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a97_5gp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aax_bpm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ab8_fok.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aco_tra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adb_cnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1add_1da.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adg_sad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ady_ham.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aed_dti.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aef_3ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeh_24t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aej_nvi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aek_idm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aem_mpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aen_25t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aer_tia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aev_amt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afc_scr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afl_atr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afq_0fg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1agw_su2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai3_ndo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai4_dhy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai5_mnp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aj2_2ph.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajn_aan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajp_omd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajq_spa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajv_nmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajx_ah1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1akc_ppe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al7_hst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al8_dhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aln_ctd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1alw_isa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ami_mic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1amr_mae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1an9_be2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aob_ddu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aod_ins.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aoe_gw3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aqx_gtd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1arh_ppd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asc_npl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asl_pla.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1at1_pct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1atl_0qi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ax9_edr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ayp_inb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az1_alr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az8_in4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1azm_azm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b3d_s27.sdf 67: Verify LSSR: rings/cubane.mdl 67: Verify LSSR: rings/cubane2.mdl 67: Verify LSSR: rings/octahedron.mdl 67: Verify LSSR: rings/bridged1.mdl 67: Verify LSSR: rings/fullerene20.mdl 67: Verify LSSR: rings/fullerene60.mdl 69: 1 70: 2 75: 2 76: testIsomorphism9 66: Shuffling: rings/cubane.mdl 66: Shuffling: rings/cubane2.mdl 77: 77: # Testing handling of multi-molecule cml files... 42/229 Test #58: test_graphsym_4 .................. Passed 0.18 sec 43/229 Test #67: test_lssr_5 ...................... Passed 0.13 sec 44/229 Test #68: test_isomorphism_1 ............... Passed 0.12 sec 45/229 Test #69: test_isomorphism_2 ............... Passed 0.11 sec 46/229 Test #70: test_isomorphism_3 ............... Passed 0.10 sec 47/229 Test #74: test_isomorphism_7 ............... Passed 0.08 sec 48/229 Test #78: test_periodic_1 .................. Passed 0.04 sec 49/229 Test #79: test_periodic_2 .................. Passed 0.04 sec 50/229 Test #81: test_periodic_4 .................. Passed 0.02 sec test 84 Start 84: test_regressions_222 84: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "222" 84: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 84: Environment variables: 84: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 84: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 84: Test timeout computed to be: 1500 test 85 Start 85: test_regressions_223 85: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "223" 85: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 85: Environment variables: 85: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 85: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 85: Test timeout computed to be: 1500 test 86 Start 86: test_regressions_224 86: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "224" 86: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 86: Environment variables: 86: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 86: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 86: Test timeout computed to be: 1500 test 87 Start 87: test_regressions_225 87: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "225" 87: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 87: Environment variables: 87: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 87: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 87: Test timeout computed to be: 1500 test 88 Start 88: test_regressions_226 88: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "226" 88: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 88: Environment variables: 88: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 88: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 88: Test timeout computed to be: 1500 test 89 Start 89: test_regressions_227 89: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "227" 89: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 89: Environment variables: 89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 89: Test timeout computed to be: 1500 test 90 Start 90: test_regressions_228 90: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "228" 90: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 90: Environment variables: 90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 90: Test timeout computed to be: 1500 test 91 Start 91: test_regressions_240 91: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "240" 91: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 91: Environment variables: 91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 91: Test timeout computed to be: 1500 test 92 Start 92: test_regressions_241 92: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "241" 92: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 92: Environment variables: 92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 92: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b42_m1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b48_hag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b57_pgh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b5q_md2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b7y_fya.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8n_img.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8o_imh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8y_in7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b99_fup.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9i_pxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9s_fdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9t_rai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9v_ra2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb6_umg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb7_gum.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bjv_gp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bk0_acv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkc_inn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bke_b3i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkm_1c5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bky_1mc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bl4_ap1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bma_0qh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bn3_al6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnm_al8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnn_al1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnt_al2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1boz_prd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bq4_bhc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqi_sba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqm_hby.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqo_n25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br5_neo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br6_pt1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs1_daa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs4_2pe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bsj_mln.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bso_brc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bug_urs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bv7_xv6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bvr_tht.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bwf_atf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx4_adn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx6_ba1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxm_erg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxo_pp7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxq_pp8.sdf 51/229 Test #75: test_isomorphism_8 ............... Passed 0.12 sec 66: Shuffling: rings/octahedron.mdl 66: Shuffling: rings/bridged1.mdl 73: 4 73: 8 73: 0 1 2 3 4 5 9 8 7 10 11 12 13 73: 0 1 2 3 4 5 9 8 13 12 11 10 7 73: 4 3 2 1 0 5 9 8 7 10 11 12 13 73: 4 3 2 1 0 5 9 8 13 12 11 10 7 73: 10 7 8 13 12 11 9 2 1 0 5 4 3 73: 10 7 8 13 12 11 9 2 3 4 5 0 1 73: 12 13 8 7 10 11 9 2 1 0 5 4 3 73: 12 13 8 7 10 11 9 2 3 4 5 0 1 23: PASSED TESTS: 18/18 71: 2 72: 3 72: 1 72: 2 72: 1 52/229 Test #23: test_canonconsistent_1 ........... Passed 0.34 sec 53/229 Test #36: test_cifspacegroup_5 ............. Passed 0.31 sec 54/229 Test #63: test_lssr_1 ...................... Passed 0.20 sec 55/229 Test #71: test_isomorphism_4 ............... Passed 0.14 sec 56/229 Test #72: test_isomorphism_5 ............... Passed 0.14 sec 57/229 Test #73: test_isomorphism_6 ............... Passed 0.13 sec 58/229 Test #76: test_isomorphism_9 ............... Passed 0.11 sec 59/229 Test #77: test_multicml_1 .................. Passed 0.10 sec test 93 Start 93: test_regressions_242 93: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "242" 93: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 93: Environment variables: 93: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 93: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 93: Test timeout computed to be: 1500 test 94 Start 94: test_regressions_1794 94: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" 94: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 94: Environment variables: 94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 94: Test timeout computed to be: 1500 test 95 Start 95: test_regressions_2111 95: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" 95: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 95: Environment variables: 95: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 95: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 95: Test timeout computed to be: 1500 test 96 Start 96: test_rotor_1 96: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" 96: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 96: Environment variables: 96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 96: Test timeout computed to be: 1500 test 97 Start 97: test_rotor_2 97: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" 97: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 97: Environment variables: 97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 97: Test timeout computed to be: 1500 test 98 Start 98: test_rotor_3 98: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" 98: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 98: Environment variables: 98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 98: Test timeout computed to be: 1500 test 99 Start 99: test_rotor_4 99: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" 99: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 99: Environment variables: 99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 99: Test timeout computed to be: 1500 test 100 Start 100: test_shuffle_1 100: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "1" 100: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 100: Environment variables: 100: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 100: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 100: Test timeout computed to be: 1500 test 101 Start 101: test_shuffle_2 101: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" 101: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 101: Environment variables: 101: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 101: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 101: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bye_ata.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzc_tpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzj_pic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzl_gcg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzm_mzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzs_bsi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzy_imu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0t_bm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0u_bm5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1b_gca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1c_612.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1h_mmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1x_hfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c22_mf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c23_mph.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c24_mpj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c29_he1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c2t_nhs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3e_nhr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3q_tze.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c50_chi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5y_esp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5z_bam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c72_epy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c81_fdq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c83_oai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c84_761.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c85_oba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c86_opa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c88_ota.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8l_bin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8t_tr1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c97_ict.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9d_hf1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9e_mp1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 32 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9y_nva.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ca7_eno.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1caq_dps.sdf 66: Shuffling: rings/fullerene20.mdl 60/229 Test #80: test_periodic_3 .................. Passed 0.12 sec 88: Rep: 0 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [HH] ([HH]) 88: 3 C --> C (C) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [CH] ([CH]) 88: 6 [CH3] --> [CH3] ([CH3]) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> [CH5] ([CH5]) 88: 9 C[H] --> C (C) 88: 10 [C][H] --> [CH] ([CH]) 88: 11 [CH3][H] --> C (C) 88: 12 [CH2]([H])[H] --> C (C) 88: 13 [U][H] --> [UH] ([UH]) 88: 14 [UH2] --> [UH2] ([UH2]) 88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 20 C[H:1] --> C (C) 88: 21 C[2H] --> C[2H] (C[2H]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 1 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [HH] ([HH]) 88: 3 C --> C (C) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [CH] ([CH]) 88: 6 [CH3] --> [CH3] ([CH3]) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> [CH5] ([CH5]) 88: 9 C[H] --> C[H] (C[H]) 88: 10 [C][H] --> [C][H] ([C][H]) 88: 11 [CH3][H] --> C[H] (C[H]) 88: 12 [CH2]([H])[H] --> C([H])[H] (C([H])[H]) 88: 13 [U][H] --> [U][H] ([U][H]) 88: 14 [UH2] --> [UH2] ([UH2]) 88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) 88: 20 C[H:1] --> C[H] (C[H]) 88: 21 C[2H] --> C[2H] (C[2H]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 2 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) 88: 2 [HH] --> [H][H] ([H][H]) 88: 3 C --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 4 [C] --> [C] ([C]) 88: 5 [CH] --> [C][H] ([C][H]) 88: 6 [CH3] --> [C]([H])([H])[H] ([C]([H])([H])[H]) 88: 7 [CH4] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 8 [CH5] --> [C]([H])([H])([H])([H])[H] ([C]([H])([H])([H])([H])[H]) 88: 9 C[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 10 [C][H] --> [C][H] ([C][H]) 88: 11 [CH3][H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 12 [CH2]([H])[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 13 [U][H] --> [U][H] ([U][H]) 88: 14 [UH2] --> [U]([H])[H] ([U]([H])[H]) 88: 15 [C@@H](Br)(Cl)I --> [C@](Br)(Cl)(I)[H] ([C@](Br)(Cl)(I)[H]) 88: 16 Br[C@@H](Cl)I --> Br[C@@](Cl)(I)[H] (Br[C@@](Cl)(I)[H]) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) 88: 20 C[H:1] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) 88: 21 C[2H] --> C([2H])([H])([H])[H] (C([2H])([H])([H])[H]) 88: 22 c1ccccc1 --> c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H] (c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H]) 88: 23 c1cnccc1 --> c1(c(nc(c(c1[H])[H])[H])[H])[H] (c1(c(nc(c(c1[H])[H])[H])[H])[H]) 88: 24 c1c[nH]cc1 --> c1(c(n(c(c1[H])[H])[H])[H])[H] (c1(c(n(c(c1[H])[H])[H])[H])[H]) 88: 25 F[I]F --> F[I]F (F[I]F) 88: Rep: 3 88: 0 [H] --> [#1] ([#1]) 88: 1 [H][H] --> [#1][#1] ([#1][#1]) 88: 2 [HH] --> [#1] ([#1]) 88: 3 C --> C (C) 88: 4 [C] --> C (C) 88: 5 [CH] --> C (C) 88: 6 [CH3] --> C (C) 88: 7 [CH4] --> C (C) 88: 8 [CH5] --> C (C) 88: 9 C[H] --> [C!H0] ([C!H0]) 88: 10 [C][H] --> [C!H0] ([C!H0]) 88: 11 [CH3][H] --> [C!H0] ([C!H0]) 88: 12 [CH2]([H])[H] --> [C!H0!H1] ([C!H0!H1]) 88: 13 [U][H] --> [U!H0] ([U!H0]) 88: 14 [UH2] --> [U] ([U]) 88: 15 [C@@H](Br)(Cl)I --> [C](Br)(Cl)I ([C](Br)(Cl)I) 88: 16 Br[C@@H](Cl)I --> Br[C](Cl)I (Br[C](Cl)I) 88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) 88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) 88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) 88: 20 C[H:1] --> [C!H0] ([C!H0]) 88: 21 C[2H] --> C[2#1] (C[2#1]) 88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) 88: 25 F[I]F --> FIF (FIF) 61/229 Test #40: test_cifspacegroup_9 ............. Passed 0.36 sec 62/229 Test #82: test_regressions_1 ............... Passed 0.12 sec 63/229 Test #83: test_regressions_221 ............. Passed 0.11 sec 64/229 Test #84: test_regressions_222 ............. Passed 0.10 sec 65/229 Test #86: test_regressions_224 ............. Passed 0.09 sec 66/229 Test #96: test_rotor_1 ..................... Passed 0.04 sec test 102 Start 102: test_shuffle_3 102: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "3" 102: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 102: Environment variables: 102: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 102: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 102: Test timeout computed to be: 1500 test 103 Start 103: test_shuffle_4 103: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "4" 103: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 103: Environment variables: 103: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 103: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 103: Test timeout computed to be: 1500 test 104 Start 104: test_shuffle_5 104: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "5" 104: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 104: Environment variables: 104: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 104: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 104: Test timeout computed to be: 1500 test 105 Start 105: test_smiles_1 105: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "1" 105: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 105: Environment variables: 105: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 105: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 105: Test timeout computed to be: 1500 test 106 Start 106: test_smiles_2 106: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "2" 106: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 106: Environment variables: 106: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 106: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 106: Test timeout computed to be: 1500 test 107 Start 107: test_smiles_3 107: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "3" 107: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 107: Environment variables: 107: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 107: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 107: Test timeout computed to be: 1500 test 108 Start 108: test_spectrophore_1 108: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" 108: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 108: Environment variables: 108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 108: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cel_ibz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cet_clq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cg4_imo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgk_nar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgl_0ed.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ch8_gpx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1chw_hxc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cj1_c78.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjb_irp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjf_hom.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjk_tat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjp_mug.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ck6_sha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cml_mlc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cnw_eg1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cny_eg3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1com_pre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp4_bnz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp6_bub.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cps_cpm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq1_pqq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq6_py4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq7_py5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq8_py6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cqp_803.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cr6_cpu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cs4_101.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctt_dhz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctu_zeb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_103.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_3po.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cw2_hsp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cwu_tdb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx2_s58.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx9_nhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cxv_cbp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1czm_aas.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0m_blg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0x_mnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0y_onp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0z_pnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1a_dae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1b_daq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1c_nmq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1v_ptu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1w_atq.sdf 67/229 Test #88: test_regressions_226 ............. Passed 0.12 sec 100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 1). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 2). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 3). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 4). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 5). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 6). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 7). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 8). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 9). 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file 93: Problems reading a HETATM or ATOM record. 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 10). 68/229 Test #93: test_regressions_242 ............. Passed 0.10 sec 69/229 Test #29: test_carspacegroup_2 ............. Passed 0.42 sec 70/229 Test #31: test_carspacegroup_4 ............. Passed 0.42 sec 101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br 71/229 Test #32: test_cifspacegroup_1 ............. Passed 0.42 sec 95: ============================== 95: *** Open Babel Warning in InChI code 95: #1 :Omitted undefined stereo 35: ============================== 35: *** Open Babel Warning in Find 35: Unknown space group error, please file a bug report. 35: ============================== 35: *** Open Babel Warning in Do 35: Converting to P 1 cell using available symmetry transformations. 102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 103: True Shuffling: stereo/razinger_fig7_19_spec1.mol 104: True Shuffling: stereo/canon1.mol 105: testTetrahedralStereo1() 106: Testing generic smiles <-> canonical smiles 72/229 Test #30: test_carspacegroup_3 ............. Passed 0.42 sec 73/229 Test #33: test_cifspacegroup_2 ............. Passed 0.41 sec 74/229 Test #35: test_cifspacegroup_4 ............. Passed 0.41 sec 75/229 Test #37: test_cifspacegroup_6 ............. Passed 0.41 sec 76/229 Test #38: test_cifspacegroup_7 ............. Passed 0.40 sec 77/229 Test #41: test_cifspacegroup_10 ............ Passed 0.40 sec 78/229 Test #42: test_cifspacegroup_11 ............ Passed 0.40 sec 79/229 Test #60: test_gzip_1 ...................... Passed 0.32 sec 80/229 Test #85: test_regressions_223 ............. Passed 0.14 sec 81/229 Test #87: test_regressions_225 ............. Passed 0.13 sec 82/229 Test #89: test_regressions_227 ............. Passed 0.12 sec 83/229 Test #91: test_regressions_240 ............. Passed 0.11 sec 84/229 Test #92: test_regressions_241 ............. Passed 0.11 sec 85/229 Test #94: test_regressions_1794 ............ Passed 0.09 sec 86/229 Test #95: test_regressions_2111 ............ Passed 0.09 sec test 109 Start 109: test_spectrophore_2 109: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" 109: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 109: Environment variables: 109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 109: Test timeout computed to be: 1500 test 110 Start 110: test_spectrophore_3 110: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" 110: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 110: Environment variables: 110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 110: Test timeout computed to be: 1500 test 111 Start 111: test_spectrophore_4 111: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "4" 111: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 111: Environment variables: 111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 111: Test timeout computed to be: 1500 test 112 Start 112: test_spectrophore_5 112: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "5" 112: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 112: Environment variables: 112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 112: Test timeout computed to be: 1500 test 113 Start 113: test_squareplanar_1 113: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" 113: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 113: Environment variables: 113: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 113: Test timeout computed to be: 1500 test 114 Start 114: test_squareplanar_2 114: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "2" 114: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 114: Environment variables: 114: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 114: Test timeout computed to be: 1500 test 115 Start 115: test_squareplanar_3 115: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "3" 115: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 115: Environment variables: 115: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 115: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 115: Test timeout computed to be: 1500 test 116 Start 116: test_squareplanar_4 116: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "4" 116: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 116: Environment variables: 116: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 116: Test timeout computed to be: 1500 test 117 Start 117: test_squareplanar_5 117: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "5" 117: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 117: Environment variables: 117: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 117: Test timeout computed to be: 1500 test 118 Start 118: test_stereo_1 118: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "1" 118: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 118: Environment variables: 118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 118: Test timeout computed to be: 1500 test 119 Start 119: test_stereo_2 119: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "2" 119: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 119: Environment variables: 119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 119: Test timeout computed to be: 1500 test 120 Start 120: test_stereo_3 120: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "3" 120: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 120: Environment variables: 120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 120: Test timeout computed to be: 1500 test 121 Start 121: test_stereo_4 121: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "4" 121: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 121: Environment variables: 121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 121: Test timeout computed to be: 1500 test 122 Start 122: test_stereo_5 122: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "5" 122: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 122: Environment variables: 122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 122: Test timeout computed to be: 1500 test 123 Start 123: test_stereo_6 123: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "6" 123: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 123: Environment variables: 123: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 123: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 123: Test timeout computed to be: 1500 test 124 Start 124: test_stereoperception_1 124: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" 124: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 124: Environment variables: 124: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 124: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 124: Test timeout computed to be: 1500 test 125 Start 125: test_stereoperception_2 125: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "2" 125: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 125: Environment variables: 125: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 125: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 125: Test timeout computed to be: 1500 test 126 Start 126: test_stereoperception_3 126: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" 126: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 126: Environment variables: 126: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 126: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 126: Test timeout computed to be: 1500 test 127 Start 127: test_stereoperception_4 127: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" 127: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 127: Environment variables: 127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 127: Test timeout computed to be: 1500 test 128 Start 128: test_tautomer_1 128: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "1" 128: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 128: Environment variables: 128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 128: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1x_4bt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6w_00r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f92_ukp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f9o_pih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fax_dx9.sdf 100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N 100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N 100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O 100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1 101: ============================== 101: *** Open Babel Warning in ParseSmiles 101: Failed to kekulize aromatic SMILES 101: 101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1 101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 102: ref = O[C@@H]1CC[C@@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1 102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1 102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D1.smi 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/razinger_fig7_5_spec.mol 102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanediol_D1.mol 102: ref = O[C@@H]1CC[C@@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanediol_D2.mol 102: ref = O[C@@H]1CC[C@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D1.mol 102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D2.mol 102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D1.mol 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D2.mol 102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D3.mol 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclobutane_D4.mol 102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C 102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_cis.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_epi.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_allo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_myo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_muco.mol 103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec2.mol 103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec3.mol 103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec4.mol 103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_19_spec5.mol 103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_20_spec1.mol 103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_26_spec1.mol 103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_59_spec1.mol 103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_30.mol 103: ref = C/C=C/C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_34.mol 103: ref = C/C=C/C(/C=C/C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_35.mol 103: ref = C/C=C/C=C/C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_36.mol 103: ref = CC(/C=C/C(O)C)O 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_37.mol 103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_38.mol 103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_39.mol 103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon2.mol 104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon3.mol 104: ref = C[C@@H]1CC[C@H](CC1)C canon3 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon4.mol 104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon5.mol 104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon6.mol 104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon7.mol 104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon8.mol 104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon9.mol 104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon10.mol 104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon11.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon12.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon13.mol 104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon14.mol 104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon15.mol 104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon16.mol 104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon17.mol 104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 105: smiles: C[C@H](O)N 105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: C[C@H](O)N 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 105: canSmiles: C[C@H](O)N 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 105: . 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: Cl[C@@](CCl)(I)Br 105: mol.NumAtoms = 6 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) 105: canSmiles: ClC[C@](I)(Br)Cl 105: mol.NumAtoms = 6 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise) 105: . 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: Cl/C=C/F 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U) 105: canSmiles: F/C=C/Cl 105: mol.NumAtoms = 4 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) 105: . 105: 106: smiles: F[Po@SP1](Cl)(Br)I 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 106: Testing generic smiles <-> canonical smiles 106: smiles: F[Po@SP2](Br)(Cl)I 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 106: Testing generic smiles <-> canonical smiles 106: smiles: F[Po@SP3](Cl)(I)Br 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) 106: canSmiles: F[Po@SP1](I)(Br)Cl 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: 87/229 Test #90: test_regressions_228 ............. Passed 0.22 sec 107: Testing generic smiles <-> canonical smiles 107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) 107: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 107: mol.NumAtoms = 23 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC 107: mol.NumAtoms = 23 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C 107: mol.NumAtoms = 18 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 7, refs = H 4 6 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 11, end = 10, refs = 13 12 7 H , shape = U) 107: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C 107: mol.NumAtoms = 18 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 4, refs = H 6 7 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 7 H 13 12 , shape = U) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC[C@H](O1)CC[C@@]12CCCO2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) 107: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CN1CCC[C@H]1c2cccnc2 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) 107: canSmiles: CN1CCC[C@H]1c1cccnc1 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C 107: mol.NumAtoms = 11 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O 107: mol.NumAtoms = 21 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C 107: mol.NumAtoms = 21 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N 107: mol.NumAtoms = 17 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O 107: mol.NumAtoms = 17 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) 107: . 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl 107: mol.NumAtoms = 31 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C 107: mol.NumAtoms = 31 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: . 107: 66: Shuffling: rings/fullerene60.mdl 113: end 114: end 115: This error can be ignored 115: ============================== 115: *** Open Babel Error in SetConfig 115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4. 115: end 116: end 117: end 88/229 Test #39: test_cifspacegroup_8 ............. Passed 0.51 sec 89/229 Test #43: test_cifspacegroup_12 ............ Passed 0.48 sec 90/229 Test #97: test_rotor_2 ..................... Passed 0.19 sec 91/229 Test #98: test_rotor_3 ..................... Passed 0.18 sec 92/229 Test #99: test_rotor_4 ..................... Passed 0.17 sec 93/229 Test #103: test_shuffle_4 ................... Passed 0.14 sec 94/229 Test #105: test_smiles_1 .................... Passed 0.13 sec 95/229 Test #106: test_smiles_2 .................... Passed 0.13 sec 96/229 Test #107: test_smiles_3 .................... Passed 0.12 sec 97/229 Test #109: test_spectrophore_2 .............. Passed 0.11 sec 98/229 Test #110: test_spectrophore_3 .............. Passed 0.10 sec 99/229 Test #111: test_spectrophore_4 .............. Passed 0.09 sec 100/229 Test #112: test_spectrophore_5 .............. Passed 0.08 sec 101/229 Test #113: test_squareplanar_1 .............. Passed 0.08 sec 102/229 Test #114: test_squareplanar_2 .............. Passed 0.07 sec 103/229 Test #115: test_squareplanar_3 .............. Passed 0.07 sec 104/229 Test #116: test_squareplanar_4 .............. Passed 0.07 sec 105/229 Test #117: test_squareplanar_5 .............. Passed 0.06 sec 106/229 Test #118: test_stereo_1 .................... Passed 0.06 sec 107/229 Test #119: test_stereo_2 .................... Passed 0.05 sec 108/229 Test #120: test_stereo_3 .................... Passed 0.05 sec 109/229 Test #121: test_stereo_4 .................... Passed 0.05 sec 110/229 Test #122: test_stereo_5 .................... Passed 0.04 sec test 129 Start 129: test_tautomer_2 129: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "2" 129: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 129: Environment variables: 129: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 129: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 129: Test timeout computed to be: 1500 test 130 Start 130: test_tautomer_3 130: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "3" 130: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 130: Environment variables: 130: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 130: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 130: Test timeout computed to be: 1500 test 131 Start 131: test_tautomer_4 131: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "4" 131: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 131: Environment variables: 131: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 131: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 131: Test timeout computed to be: 1500 test 132 Start 132: test_tautomer_5 132: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "5" 132: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 132: Environment variables: 132: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 132: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 132: Test timeout computed to be: 1500 test 133 Start 133: test_tautomer_6 133: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "6" 133: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 133: Environment variables: 133: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 133: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 133: Test timeout computed to be: 1500 test 134 Start 134: test_tautomer_7 134: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" 134: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 134: Environment variables: 134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 134: Test timeout computed to be: 1500 test 135 Start 135: test_tautomer_8 135: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" 135: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 135: Environment variables: 135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 135: Test timeout computed to be: 1500 test 136 Start 136: test_tautomer_9 136: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" 136: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 136: Environment variables: 136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 136: Test timeout computed to be: 1500 test 137 Start 137: test_tautomer_10 137: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" 137: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 137: Environment variables: 137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 137: Test timeout computed to be: 1500 test 138 Start 138: test_tautomer_11 138: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" 138: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 138: Environment variables: 138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 138: Test timeout computed to be: 1500 test 139 Start 139: test_tautomer_12 139: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" 139: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 139: Environment variables: 139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 139: Test timeout computed to be: 1500 test 140 Start 140: test_tautomer_13 140: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" 140: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 140: Environment variables: 140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 140: Test timeout computed to be: 1500 test 141 Start 141: test_tautomer_14 141: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" 141: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 141: Environment variables: 141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 141: Test timeout computed to be: 1500 test 142 Start 142: test_tautomer_15 142: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" 142: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 142: Environment variables: 142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 142: Test timeout computed to be: 1500 test 143 Start 143: test_tautomer_16 143: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" 143: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 143: Environment variables: 143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 143: Test timeout computed to be: 1500 test 144 Start 144: test_tautomer_17 144: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" 144: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 144: Environment variables: 144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 144: Test timeout computed to be: 1500 test 145 Start 145: test_tautomer_18 145: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" 145: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 145: Environment variables: 145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 145: Test timeout computed to be: 1500 test 146 Start 146: test_tautomer_19 146: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" 146: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 146: Environment variables: 146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 146: Test timeout computed to be: 1500 test 147 Start 147: test_tautomer_20 147: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" 147: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 147: Environment variables: 147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 147: Test timeout computed to be: 1500 test 148 Start 148: test_tautomer_21 148: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21" 148: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 148: Environment variables: 148: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 148: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 148: Test timeout computed to be: 1500 test 149 Start 149: test_tautomer_22 149: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "22" 149: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 149: Environment variables: 149: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 149: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 149: Test timeout computed to be: 1500 test 150 Start 150: test_tautomer_23 150: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "23" 150: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 150: Environment variables: 150: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 150: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 150: Test timeout computed to be: 1500 test 151 Start 151: test_tautomer_24 151: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "24" 151: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 151: Environment variables: 151: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 151: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 151: Test timeout computed to be: 1500 test 152 Start 152: test_tautomer_25 152: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "25" 152: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 152: Environment variables: 152: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 152: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 152: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fb7_roc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbg_ahm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbh_afp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbz_cc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcx_184.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcy_564.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcz_156.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd0_254.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd7_ai1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fdk_gle.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fe2_lax.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fel_fen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fen_aze.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgh_ath.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgi_su1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhv_osb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhw_i5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fi1_rif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkd_818.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkg_sb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkh_sbx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fki_sb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm6_9cr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm8_ddc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmb_hyb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmc_cho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fo3_kif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7i2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7ni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fp2_hmo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpb_fdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpi_ahg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpu_prc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1frb_zst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_9dg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_prp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft4_703.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft7_plu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftl_dnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftx_epc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fup_pma.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fuy_fip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fv9_172.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fvv_107.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fxu_gu7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0n_phh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0o_pyq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g27_bb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g2k_nm1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g36_r11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g3m_pcq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g49_111.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4j_ffb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4k_hqq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4p_fqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4t_ftp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g5s_i17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_icp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_tzp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7f_inz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7g_inx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g85_3ol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9a_bab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9s_imp.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgj_amn.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F 100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F 100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: c1[14cH]cccc1 100: ref = [14cH]1ccccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]cccc1 100: ref = [14cH]1[14cH]cccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]ccc[14cH]1 100: ref = [14cH]1[14cH]ccc[14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]cc[14cH][14cH]1 100: ref = [14cH]1[14cH][14cH]cc[14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]c[14cH][14cH][14cH]1 100: ref = [14cH]1[14cH][14cH]c[14cH][14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH][14cH][14cH][14cH][14cH]1 100: ref = [14cH]1[14cH][14cH][14cH][14cH][14cH]1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: stereo/error2.smi 100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O 100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O 101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br 101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 101: ref = O[C@@H]1CC[C@@H](CC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_neo.mol 102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_scyllo.mol 102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_chiroD.mol 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_chiroL.mol 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O 102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon18.mol 104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon19.mol 104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon19.mol 104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon20.mol 104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon21.mol 104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon22.mol 104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon23.mol 104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon24.mol 104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans1.mol 104: ref = C/C=C\C[C@H](C/C=C/C)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans2.mol 104: ref = C/C=C/C[C@H](C/C=C/C)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans3.mol 104: ref = C/C=C/1\CC/C(=C\C)/CC1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans4.mol 104: ref = C/C=C/1\CC/C(=C/C)/CC1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans5.mol 104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans6.mol 104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans7.mol 104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans8.mol 104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans9.mol 104: ref = C/C=C/1\C(=C\C)\C1=C/C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans15.mol 104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon_cistrans16.mol 104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 123: structure perception1 123: structure perception2 123: structure perception3 123: structure perception4 123: structure perception5 123: structure perception6 123: structure perception7 123: structure perception8 123: structure perception9 123: structure perception10 123: structure perception11 123: structure perception12 123: structure perception13 123: structure perception14 123: structure perception15 123: structure perception16 123: structure perception17 123: structure perception18 123: structure perception19 123: structure perception20 123: Razinger paper, fig. 1: structure a 123: Razinger paper, fig. 1: structure b 123: Razinger paper, fig. 1: structure c 123: Razinger paper, fig. 1: structure d 123: Razinger paper, fig. 1: structure e 123: Razinger paper, fig. 1: structure f 123: Razinger paper, fig. 1: structure g 123: Razinger paper, fig. 1: structure h 123: Razinger paper, fig. 1: structure i 123: Razinger paper, fig. 1: structure j 123: Razinger paper, fig. 1: structure k 123: Razinger paper, fig. 1: structure l 123: Razinger paper, fig. 1: structure m 125: F/C=C/F 125: 124: N[C@H](F)O 124: 126: F[C@@](I)(Br)Cl 126: 126: F[C@H](Br)Cl 126: 126: FC(Br)Cl 126: 126: FC(Br)Cl 126: 111/229 Test #102: test_shuffle_3 ................... Passed 0.30 sec 112/229 Test #104: test_shuffle_5 ................... Passed 0.28 sec 113/229 Test #124: test_stereoperception_1 .......... Passed 0.18 sec 114/229 Test #125: test_stereoperception_2 .......... Passed 0.17 sec 115/229 Test #126: test_stereoperception_3 .......... Passed 0.17 sec 116/229 Test #127: test_stereoperception_4 .......... Passed 0.16 sec 117/229 Test #128: test_tautomer_1 .................. Passed 0.16 sec 118/229 Test #129: test_tautomer_2 .................. Passed 0.15 sec 119/229 Test #131: test_tautomer_4 .................. Passed 0.13 sec 120/229 Test #132: test_tautomer_5 .................. Passed 0.12 sec 121/229 Test #133: test_tautomer_6 .................. Passed 0.12 sec 122/229 Test #134: test_tautomer_7 .................. Passed 0.11 sec 123/229 Test #135: test_tautomer_8 .................. Passed 0.11 sec 124/229 Test #138: test_tautomer_11 ................. Passed 0.10 sec test 153 Start 153: test_tautomer_26 153: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "26" 153: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 153: Environment variables: 153: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 153: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 153: Test timeout computed to be: 1500 test 154 Start 154: test_tautomer_27 154: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "27" 154: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 154: Environment variables: 154: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 154: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 154: Test timeout computed to be: 1500 test 155 Start 155: test_tautomer_28 155: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "28" 155: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 155: Environment variables: 155: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 155: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 155: Test timeout computed to be: 1500 test 156 Start 156: test_tetrahedral_1 156: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "1" 156: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 156: Environment variables: 156: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 156: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 156: Test timeout computed to be: 1500 test 157 Start 157: test_tetrahedral_2 157: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "2" 157: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 157: Environment variables: 157: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 157: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 157: Test timeout computed to be: 1500 test 158 Start 158: test_tetrahedral_3 158: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "3" 158: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 158: Environment variables: 158: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 158: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 158: Test timeout computed to be: 1500 test 159 Start 159: test_tetrahedral_4 159: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "4" 159: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 159: Environment variables: 159: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 159: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 159: Test timeout computed to be: 1500 test 160 Start 160: test_tetrahedral_5 160: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "5" 160: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 160: Environment variables: 160: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 160: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 160: Test timeout computed to be: 1500 test 161 Start 161: test_tetranonplanar_1 161: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetranonplanartest" "1" 161: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 161: Environment variables: 161: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 161: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 161: Test timeout computed to be: 1500 test 162 Start 162: test_tetraplanar_1 162: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetraplanartest" "1" 162: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 162: Environment variables: 162: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 162: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 162: Test timeout computed to be: 1500 test 163 Start 163: test_uniqueid_1 163: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "1" 163: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 163: Environment variables: 163: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 163: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 163: Test timeout computed to be: 1500 test 164 Start 164: test_uniqueid_2 164: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "2" 164: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 164: Environment variables: 164: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 164: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 164: Test timeout computed to be: 1500 test 165 Start 165: test_maereader_1 165: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "1" 165: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 165: Environment variables: 165: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 165: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 165: Test timeout computed to be: 1500 test 166 Start 166: test_maereader_2 166: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "2" 166: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 166: Environment variables: 166: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 166: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 166: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hii_c20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hiy_3an.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hj1_aoe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkd_gyp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkn_n2m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hld_brb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hlk_113.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hmr_ela.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hna_gdn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hni_aaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnn_skf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnv_tbo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ho4_pxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpo_uni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpv_478.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpz_aap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hqg_orn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hrn_03d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht5_fl2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht8_34c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hte_g23.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1htf_g26.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hti_pga.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu0_oxg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu9_4hm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hug_auc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1huo_tte.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvh_q82.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwr_216.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7g_az2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7m_cg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_9hx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_imr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i83_ntu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i8z_inl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i91_inq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9q_iof.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iay_avg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ida_0po.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1idb_0do.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ie8_kh1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iei_zes.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if2_129.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if7_sbr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if9_sbb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1igb_ipo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ijr_cc0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ik3_13s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikg_rex.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_dal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_rey.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikv_efz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikx_pnu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iky_msd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il5_ddp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il9_mog.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1imb_lip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inf_st4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ing_st5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inh_st6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inw_axp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iop_he6.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iov_pob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iql_xmj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ish_enp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1isi_enq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ism_nca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iss_mcg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1it6_cyu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1itu_cil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iut_pab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivc_st2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivd_st1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ive_st3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivp_1zk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivq_0px.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivr_cba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iwh_pem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ix1_bb2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ixn_dxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iy7_cxa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iyl_r64.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j01_xil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j07_dcu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j0n_ceg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j14_ben.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j17_zen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j1a_bhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j20_as1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j2y_dqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j3i_wra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4h_sub.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4i_tst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4r_001.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j51_tcz.sdf 100: ==================== end doRoundtrip ========================= 100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C 101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C 101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 123: Razinger paper, fig. 1: structure n 123: Razinger paper, fig. 1: structure o 123: Razinger paper, fig. 1: structure p 125/229 Test #137: test_tautomer_10 ................. Passed 0.17 sec 126/229 Test #136: test_tautomer_9 .................. Passed 0.18 sec 127/229 Test #140: test_tautomer_13 ................. Passed 0.16 sec 128/229 Test #141: test_tautomer_14 ................. Passed 0.16 sec 149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : center atom id is invalid. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : from/towards atom id is invalid. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. 160: ============================== 160: *** Open Babel Error in ToConfig 160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. 129/229 Test #130: test_tautomer_3 .................. Passed 0.21 sec 130/229 Test #139: test_tautomer_12 ................. Passed 0.16 sec 131/229 Test #142: test_tautomer_15 ................. Passed 0.15 sec 132/229 Test #143: test_tautomer_16 ................. Passed 0.15 sec 133/229 Test #144: test_tautomer_17 ................. Passed 0.14 sec 134/229 Test #145: test_tautomer_18 ................. Passed 0.14 sec 135/229 Test #146: test_tautomer_19 ................. Passed 0.13 sec 136/229 Test #147: test_tautomer_20 ................. Passed 0.13 sec 137/229 Test #148: test_tautomer_21 ................. Passed 0.13 sec 138/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.12 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 139/229 Test #150: test_tautomer_23 ................. Passed 0.12 sec 140/229 Test #151: test_tautomer_24 ................. Passed 0.11 sec 141/229 Test #156: test_tetrahedral_1 ............... Passed 0.06 sec 142/229 Test #157: test_tetrahedral_2 ............... Passed 0.05 sec 143/229 Test #158: test_tetrahedral_3 ............... Passed 0.05 sec 144/229 Test #159: test_tetrahedral_4 ............... Passed 0.05 sec 145/229 Test #160: test_tetrahedral_5 ............... Passed 0.04 sec 146/229 Test #161: test_tetranonplanar_1 ............ Passed 0.04 sec 147/229 Test #162: test_tetraplanar_1 ............... Passed 0.03 sec 148/229 Test #163: test_uniqueid_1 .................. Passed 0.02 sec test 167 Start 167: test_aromatest_1 167: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aromatest" "1" 167: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 167: Environment variables: 167: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 167: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 167: Test timeout computed to be: 1500 test 168 Start 168: test_atom_1 168: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "1" 168: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 168: Environment variables: 168: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 168: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 168: Test timeout computed to be: 1500 test 169 Start 169: test_atom_2 169: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "2" 169: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 169: Environment variables: 169: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 169: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 169: Test timeout computed to be: 1500 test 170 Start 170: test_atom_3 170: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "3" 170: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 170: Environment variables: 170: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 170: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 170: Test timeout computed to be: 1500 test 171 Start 171: test_atom_4 171: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "4" 171: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 171: Environment variables: 171: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 171: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 171: Test timeout computed to be: 1500 test 172 Start 172: test_bond_1 172: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "bond" "1" 172: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 172: Environment variables: 172: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 172: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 172: Test timeout computed to be: 1500 test 173 Start 173: test_cansmi_1 173: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cansmi" "1" 173: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 173: Environment variables: 173: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 173: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 173: Test timeout computed to be: 1500 test 174 Start 174: test_charge_mmff94_1 174: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_mmff94" "1" 174: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 174: Environment variables: 174: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 174: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 174: Test timeout computed to be: 1500 test 175 Start 175: test_charge_gasteiger_1 175: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_gasteiger" "1" 175: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 175: Environment variables: 175: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 175: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 175: Test timeout computed to be: 1500 test 176 Start 176: test_datatest_1 176: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "datatest" "1" 176: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 176: Environment variables: 176: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 176: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 176: Test timeout computed to be: 1500 test 177 Start 177: test_ffgaff_1 177: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffgaff" "1" 177: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 177: Environment variables: 177: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 177: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 177: Test timeout computed to be: 1500 test 178 Start 178: test_ffghemical_1 178: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffghemical" "1" 178: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 178: Environment variables: 178: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 178: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 178: Test timeout computed to be: 1500 test 179 Start 179: test_ffmmff94_1 179: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "1" 179: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 179: Environment variables: 179: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 179: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 179: Test timeout computed to be: 1500 test 180 Start 180: test_ffmmff94_2 180: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "2" 180: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 180: Environment variables: 180: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 180: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 180: Test timeout computed to be: 1500 test 181 Start 181: test_ffmmff94_3 181: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "3" 181: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 181: Environment variables: 181: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 181: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 181: Test timeout computed to be: 1500 test 182 Start 182: test_ffmmff94_4 182: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" 182: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 182: Environment variables: 182: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 182: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 182: Test timeout computed to be: 1500 test 183 Start 183: test_ffmmff94_5 183: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" 183: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 183: Environment variables: 183: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 183: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 183: Test timeout computed to be: 1500 test 184 Start 184: test_ffmmff94_6 184: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "6" 184: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 184: Environment variables: 184: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 184: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 184: Test timeout computed to be: 1500 test 185 Start 185: test_ffuff_1 185: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffuff" "1" 185: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 185: Environment variables: 185: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 185: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 185: Test timeout computed to be: 1500 test 186 Start 186: test_formalcharge_1 186: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" 186: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 186: Environment variables: 186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 186: Test timeout computed to be: 1500 test 187 Start 187: test_format_1 187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" 187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 187: Environment variables: 187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 187: Test timeout computed to be: 1500 test 188 Start 188: test_formula_1 188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" 188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 188: Environment variables: 188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 188: Test timeout computed to be: 1500 test 189 Start 189: test_internalcoord_1 189: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "internalcoord" "1" 189: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 189: Environment variables: 189: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 189: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 189: Test timeout computed to be: 1500 test 190 Start 190: test_invalidsmarts_1 190: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmarts" "1" 190: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 190: Environment variables: 190: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 190: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 190: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j6z_rho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j78_vdy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j7e_jy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j91_tbs.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0u_so1.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ============================== 100: *** Open Babel Warning in ParseSmiles 100: Failed to kekulize aromatic SMILES 100: 100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP1](Cl)(Br)I 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP2](Br)(Cl)I 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: True Shuffling: F[Po@SP3](Cl)(I)Br 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1 101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1 101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12 101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: stereo/incorrect_canon1.mol 101: ref = CC1CCC2(CC1)CCCCC2 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: stereo/incorrect_canon2.mol 101: ref = C1CCC2C(C1)CC1(C2)CCC1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 149/229 Test #123: test_stereo_6 .................... Passed 0.42 sec 150/229 Test #164: test_uniqueid_2 .................. Passed 0.18 sec 151/229 Test #153: test_tautomer_26 ................. Passed 0.23 sec 154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 167: 167: # Testing aromaticity perception... 167: ok 1 167: ok 2 167: ok 3 167: ok 4 167: ok 5 167: ok 6 167: ok 7 167: ok 8 167: ok 9 167: ok 10 167: ok 11 167: ok 12 167: ok 13 167: ok 14 167: ok 15 167: ok 16 167: ok 17 167: ok 18 167: ok 19 167: ok 20 167: ok 21 167: ok 22 167: ok 23 167: ok 24 167: ok 25 167: ok 26 167: ok 27 167: ok 28 167: ok 29 167: ok 30 167: ok 31 167: ok 32 167: ok 33 167: ok 34 167: ok 35 167: ok 36 167: ok 37 167: ok 38 167: ok 39 167: ok 40 167: ok 41 167: ok 42 167: ok 43 167: ok 44 167: ok 45 167: ok 46 167: ok 47 167: ok 48 167: ok 49 167: ok 50 167: ok 51 167: ok 52 167: ok 53 167: ok 54 167: ok 55 167: ok 56 167: ok 57 167: ok 58 167: ok 59 167: ok 60 167: ok 61 167: ok 62 167: ok 63 167: ok 64 167: ok 65 167: ok 66 167: ok 67 167: ok 68 167: ok 69 167: ok 70 167: ok 71 167: ok 72 167: ok 73 167: ok 74 167: ok 75 167: ok 76 167: ok 77 167: ok 78 167: ok 79 167: ok 80 167: ok 81 167: ok 82 167: ok 83 167: ok 84 167: ok 85 167: ok 86 167: ok 87 167: ok 88 167: ok 89 167: ok 90 167: ok 91 167: ok 92 167: ok 93 167: ok 94 167: ok 95 167: ok 96 167: ok 97 167: ok 98 167: ok 99 167: ok 100 167: ok 101 167: ok 102 167: ok 103 167: ok 104 167: ok 105 167: ok 106 167: ok 107 167: ok 108 167: ok 109 167: ok 110 167: ok 111 167: ok 112 167: ok 113 167: ok 114 167: ok 115 167: ok 116 167: ok 117 167: ok 118 167: ok 119 167: ok 120 167: ok 121 167: ok 122 167: ok 123 167: ok 124 167: ok 125 167: ok 126 167: ok 127 167: ok 128 167: ok 129 167: ok 130 167: ok 131 167: ok 132 167: ok 133 167: ok 134 167: ok 135 167: ok 136 167: ok 137 167: ok 138 167: ok 139 167: ok 140 167: ok 141 167: ok 142 167: ok 143 167: ok 144 167: ok 145 167: ok 146 167: ok 147 167: ok 148 167: ok 149 167: ok 150 167: ok 151 167: ok 152 167: ok 153 167: ok 154 167: ok 155 167: ok 156 167: ok 157 167: ok 158 167: ok 159 167: ok 160 167: ok 161 167: ok 162 167: ok 163 167: ok 164 167: ok 165 167: ok 166 167: ok 167 167: ok 168 167: ok 169 167: ok 170 167: ok 171 167: ok 172 167: ok 173 167: ok 174 167: ok 175 167: ok 176 167: ok 177 167: ok 178 167: ok 179 167: ok 180 167: ok 181 167: ok 182 167: ok 183 167: ok 184 167: ok 185 167: ok 186 167: ok 187 167: ok 188 167: ok 189 167: ok 190 167: ok 191 167: ok 192 167: ok 193 167: ok 194 167: ok 195 167: ok 196 167: ok 197 167: ok 198 167: ok 199 167: ok 200 167: ok 201 167: ok 202 167: ok 203 167: ok 204 167: ok 205 167: ok 206 167: ok 207 167: ok 208 167: ok 209 167: ok 210 167: ok 211 167: ok 212 167: ok 213 167: ok 214 167: ok 215 167: ok 216 167: ok 217 167: ok 218 167: ok 219 167: ok 220 167: ok 221 167: ok 222 167: ok 223 167: ok 224 167: ok 225 167: ok 226 167: ok 227 167: ok 228 167: ok 229 167: ok 230 167: ok 231 167: ok 232 167: ok 233 167: ok 234 167: ok 235 167: ok 236 167: ok 237 167: ok 238 167: ok 239 167: ok 240 167: ok 241 167: ok 242 167: ok 243 167: ok 244 167: ok 245 167: ok 246 167: ok 247 167: ok 248 167: ok 249 167: ok 250 167: ok 251 167: ok 252 167: ok 253 167: ok 254 167: ok 255 167: ok 256 167: ok 257 167: ok 258 167: ok 259 167: ok 260 167: ok 261 167: ok 262 167: ok 263 167: ok 264 167: ok 265 167: ok 266 167: ok 267 167: ok 268 167: ok 269 167: ok 270 167: ok 271 167: ok 272 167: ok 273 167: ok 274 167: ok 275 167: ok 276 167: ok 277 167: ok 278 167: ok 279 167: ok 280 167: ok 281 167: ok 282 167: ok 283 167: ok 284 167: ok 285 167: ok 286 167: ok 287 167: ok 288 167: ok 289 167: ok 290 167: ok 291 167: ok 292 167: ok 293 167: ok 294 167: ok 295 167: ok 296 167: ok 297 167: ok 298 167: ok 299 167: ok 300 167: ok 301 167: ok 302 167: ok 303 167: ok 304 167: ok 305 167: ok 306 167: ok 307 167: ok 308 167: ok 309 167: ok 310 167: ok 311 167: ok 312 167: ok 313 167: ok 314 167: ok 315 167: ok 316 167: ok 317 167: ok 318 167: ok 319 167: ok 320 167: ok 321 167: ok 322 167: ok 323 167: ok 324 167: ok 325 167: ok 326 167: ok 327 167: ok 328 167: ok 329 167: ok 330 167: ok 331 167: ok 332 167: ok 333 167: ok 334 167: ok 335 167: ok 336 167: ok 337 167: ok 338 167: ok 339 167: ok 340 167: ok 341 167: ok 342 167: ok 343 167: ok 344 167: ok 345 167: ok 346 167: ok 347 167: ok 348 167: ok 349 167: ok 350 167: ok 351 167: ok 352 167: ok 353 167: ok 354 167: ok 355 167: ok 356 167: ok 357 167: ok 358 167: ok 359 167: ok 360 167: ok 361 167: ok 362 167: ok 363 167: ok 364 167: ok 365 167: ok 366 167: ok 367 167: ok 368 167: ok 369 167: ok 370 167: ok 371 167: ok 372 167: ok 373 167: ok 374 167: ok 375 167: ok 376 167: ok 377 167: ok 378 167: ok 379 167: ok 380 167: ok 381 167: ok 382 167: ok 383 167: ok 384 167: ok 385 167: ok 386 167: ok 387 167: ok 388 167: ok 389 167: ok 390 167: ok 391 167: ok 392 167: ok 393 167: ok 394 167: ok 395 167: ok 396 167: ok 397 167: ok 398 167: ok 399 167: ok 400 167: ok 401 167: ok 402 167: ok 403 167: ok 404 167: ok 405 167: ok 406 167: ok 407 167: ok 408 167: ok 409 167: ok 410 167: ok 411 167: ok 412 167: ok 413 167: ok 414 167: ok 415 167: ok 416 167: ok 417 167: ok 418 167: ok 419 167: ok 420 167: ok 421 167: ok 422 167: ok 423 167: ok 424 167: ok 425 167: ok 426 167: ok 427 167: ok 428 167: ok 429 167: ok 430 167: ok 431 167: ok 432 167: ok 433 167: ok 434 167: ok 435 167: ok 436 167: ok 437 167: ok 438 167: ok 439 167: ok 440 167: ok 441 167: ok 442 167: ok 443 167: ok 444 167: ok 445 167: ok 446 167: ok 447 167: ok 448 167: ok 449 167: ok 450 167: ok 451 167: ok 452 167: ok 453 167: ok 454 167: ok 455 167: ok 456 167: ok 457 167: ok 458 167: ok 459 167: ok 460 167: ok 461 167: ok 462 167: ok 463 167: ok 464 167: ok 465 167: ok 466 167: ok 467 167: ok 468 167: ok 469 167: ok 470 167: ok 471 167: ok 472 167: ok 473 167: ok 474 167: ok 475 167: ok 476 167: ok 477 167: ok 478 167: ok 479 167: ok 480 167: ok 481 167: ok 482 167: ok 483 167: ok 484 167: ok 485 167: ok 486 167: ok 487 167: ok 488 167: ok 489 167: ok 490 167: ok 491 167: ok 492 167: ok 493 167: ok 494 167: ok 495 167: ok 496 167: ok 497 167: ok 498 167: ok 499 167: ok 500 167: ok 501 167: ok 502 167: ok 503 167: ok 504 167: ok 505 167: ok 506 167: ok 507 167: ok 508 167: ok 509 167: ok 510 167: ok 511 167: ok 512 167: ok 513 167: ok 514 167: ok 515 167: ok 516 167: ok 517 167: ok 518 167: ok 519 167: ok 520 167: ok 521 167: ok 522 167: ok 523 167: ok 524 167: ok 525 167: ok 526 167: ok 527 167: ok 528 167: ok 529 167: ok 530 167: ok 531 167: ok 532 167: ok 533 167: ok 534 167: ok 535 167: ok 536 167: ok 537 167: ok 538 167: ok 539 167: ok 540 167: ok 541 167: ok 542 167: ok 543 167: ok 544 167: ok 545 167: ok 546 167: ok 547 167: ok 548 167: ok 549 167: ok 550 167: ok 551 167: ok 552 167: ok 553 167: ok 554 167: ok 555 167: ok 556 167: ok 557 167: ok 558 167: ok 559 167: ok 560 167: ok 561 167: ok 562 167: ok 563 167: ok 564 167: ok 565 167: ok 566 167: ok 567 167: ok 568 167: ok 569 167: ok 570 167: ok 571 167: ok 572 167: ok 573 167: ok 574 167: ok 575 167: ok 576 167: ok 577 167: ok 578 167: ok 579 167: ok 580 167: ok 581 167: ok 582 167: ok 583 167: ok 584 167: ok 585 167: ok 586 167: ok 587 167: ok 588 167: ok 589 167: ok 590 167: ok 591 167: ok 592 167: ok 593 167: ok 594 167: ok 595 167: ok 596 167: ok 597 167: ok 598 167: ok 599 167: ok 600 167: ok 601 167: ok 602 167: ok 603 167: ok 604 167: ok 605 167: ok 606 167: ok 607 167: ok 608 167: ok 609 167: ok 610 167: ok 611 167: ok 612 167: ok 613 167: ok 614 167: ok 615 167: ok 616 167: ok 617 167: ok 618 167: ok 619 167: ok 620 167: ok 621 167: ok 622 167: ok 623 167: ok 624 167: ok 625 167: ok 626 167: ok 627 167: ok 628 167: ok 629 167: ok 630 167: ok 631 167: ok 632 167: ok 633 167: ok 634 167: ok 635 167: ok 636 167: ok 637 167: ok 638 167: ok 639 167: ok 640 167: ok 641 167: ok 642 167: ok 643 167: ok 644 167: ok 645 167: ok 646 167: ok 647 167: ok 648 167: ok 649 167: ok 650 167: ok 651 167: ok 652 167: ok 653 167: ok 654 167: ok 655 167: ok 656 167: ok 657 167: ok 658 167: ok 659 167: ok 660 167: ok 661 167: ok 662 167: ok 663 167: ok 664 167: ok 665 167: ok 666 167: ok 667 167: ok 668 167: ok 669 167: ok 670 167: ok 671 167: ok 672 167: ok 673 167: ok 674 167: ok 675 167: ok 676 167: ok 677 167: ok 678 167: ok 679 167: ok 680 167: ok 681 167: ok 682 167: ok 683 167: ok 684 167: ok 685 167: ok 686 167: ok 687 167: ok 688 167: ok 689 167: ok 690 167: ok 691 167: ok 692 167: ok 693 167: ok 694 167: ok 695 167: ok 696 167: ok 697 167: ok 698 167: ok 699 167: ok 700 167: ok 701 167: ok 702 167: ok 703 167: ok 704 167: ok 705 167: ok 706 167: ok 707 167: ok 708 167: ok 709 167: ok 710 168: # Unit tests for OBAtom 169: # Unit tests for OBAtom 169: 0 169: 4294967295 169: ok 3 170: # Unit tests for OBAtom 170: 0 170: 255 170: 200 170: 44 170: ok 4 171: # Unit tests for OBAtom 171: ok 5 171: ok 6 172: # Unit tests for OBBond 172: ok 3 173: 173: # Testing Canonical SMILES Generation ... 173: ok 1 # number of heavy atoms match 173: ok 2 # number of heavy atoms match 173: ok 3 # number of heavy atoms match 173: ok 4 # number of heavy atoms match 173: ok 5 # number of heavy atoms match 173: ok 6 # number of heavy atoms match 173: ok 7 # number of heavy atoms match 173: ok 8 # number of heavy atoms match 173: ok 9 # number of heavy atoms match 173: ok 10 # number of heavy atoms match 173: ok 11 # number of heavy atoms match 173: ok 12 # number of heavy atoms match 173: ok 13 # number of heavy atoms match 173: ok 14 # number of heavy atoms match 173: ok 15 # number of heavy atoms match 173: ok 16 # number of heavy atoms match 173: ok 17 # number of heavy atoms match 173: ok 18 # number of heavy atoms match 173: ok 19 # number of heavy atoms match 173: ok 20 # number of heavy atoms match 173: ok 21 # number of heavy atoms match 173: ok 22 # number of heavy atoms match 173: ok 23 # number of heavy atoms match 173: ok 24 # number of heavy atoms match 173: ok 25 # number of heavy atoms match 173: ok 26 # number of heavy atoms match 173: ok 27 # number of heavy atoms match 173: ok 28 # number of heavy atoms match 173: ok 29 # number of heavy atoms match 173: ok 30 # number of heavy atoms match 173: ok 31 # number of heavy atoms match 173: ok 32 # number of heavy atoms match 173: ok 33 # number of heavy atoms match 173: ok 34 # number of heavy atoms match 173: ok 35 # number of heavy atoms match 173: ok 36 # number of heavy atoms match 173: ok 37 # number of heavy atoms match 173: ok 38 # number of heavy atoms match 173: ok 39 # number of heavy atoms match 173: ok 40 # number of heavy atoms match 173: ok 41 # number of heavy atoms match 173: ok 42 # number of heavy atoms match 173: ok 43 # number of heavy atoms match 173: ok 44 # number of heavy atoms match 173: ok 45 # number of heavy atoms match 173: ok 46 # number of heavy atoms match 173: ok 47 # number of heavy atoms match 173: ok 48 # number of heavy atoms match 173: ok 49 # number of heavy atoms match 173: ok 50 # number of heavy atoms match 173: ok 51 # number of heavy atoms match 173: ok 52 # number of heavy atoms match 173: ok 53 # number of heavy atoms match 173: ok 54 # number of heavy atoms match 173: ok 55 # number of heavy atoms match 173: ok 56 # number of heavy atoms match 173: ok 57 # number of heavy atoms match 173: ok 58 # number of heavy atoms match 173: ok 59 # number of heavy atoms match 173: ok 60 # number of heavy atoms match 173: ok 61 # number of heavy atoms match 173: ok 62 # number of heavy atoms match 173: ok 63 # number of heavy atoms match 173: ok 64 # number of heavy atoms match 173: ok 65 # number of heavy atoms match 173: ok 66 # number of heavy atoms match 173: ok 67 # number of heavy atoms match 173: ok 68 # number of heavy atoms match 173: ok 69 # number of heavy atoms match 173: ok 70 # number of heavy atoms match 173: ok 71 # number of heavy atoms match 173: ok 72 # number of heavy atoms match 173: ok 73 # number of heavy atoms match 173: ok 74 # number of heavy atoms match 173: ok 75 # number of heavy atoms match 173: ok 76 # number of heavy atoms match 173: ok 77 # number of heavy atoms match 173: ok 78 # number of heavy atoms match 173: ok 79 # number of heavy atoms match 173: ok 80 # number of heavy atoms match 173: ok 81 # number of heavy atoms match 173: ok 82 # number of heavy atoms match 173: ok 83 # number of heavy atoms match 173: ok 84 # number of heavy atoms match 173: ok 85 # number of heavy atoms match 173: ok 86 # number of heavy atoms match 173: ok 87 # number of heavy atoms match 173: ok 88 # number of heavy atoms match 173: ok 89 # number of heavy atoms match 173: ok 90 # number of heavy atoms match 173: ok 91 # number of heavy atoms match 173: ok 92 # number of heavy atoms match 173: ok 93 # number of heavy atoms match 173: ok 94 # number of heavy atoms match 173: ok 95 # number of heavy atoms match 173: ok 96 # number of heavy atoms match 173: ok 97 # number of heavy atoms match 173: ok 98 # number of heavy atoms match 173: ok 99 # number of heavy atoms match 173: ok 100 # number of heavy atoms match 173: ok 101 # number of heavy atoms match 173: ok 102 # number of heavy atoms match 173: ok 103 # number of heavy atoms match 173: ok 104 # number of heavy atoms match 173: ok 105 # number of heavy atoms match 173: ok 106 # number of heavy atoms match 173: ok 107 # number of heavy atoms match 173: ok 108 # number of heavy atoms match 173: ok 109 # number of heavy atoms match 173: ok 110 # number of heavy atoms match 173: ok 111 # number of heavy atoms match 173: ok 112 # number of heavy atoms match 173: ok 113 # number of heavy atoms match 173: ok 114 # number of heavy atoms match 173: ok 115 # number of heavy atoms match 173: ok 116 # number of heavy atoms match 173: ok 117 # number of heavy atoms match 173: ok 118 # number of heavy atoms match 173: ok 119 # number of heavy atoms match 173: ok 120 # number of heavy atoms match 173: ok 121 # number of heavy atoms match 173: ok 122 # number of heavy atoms match 173: ok 123 # number of heavy atoms match 173: ok 124 # number of heavy atoms match 173: ok 125 # number of heavy atoms match 173: ok 126 # number of heavy atoms match 173: ok 127 # number of heavy atoms match 173: ok 128 # number of heavy atoms match 173: ok 129 # number of heavy atoms match 173: ok 130 # number of heavy atoms match 173: ok 131 # number of heavy atoms match 173: ok 132 # number of heavy atoms match 173: ok 133 # number of heavy atoms match 173: ok 134 # number of heavy atoms match 173: ok 135 # number of heavy atoms match 173: ok 136 # number of heavy atoms match 173: ok 137 # number of heavy atoms match 173: ok 138 # number of heavy atoms match 173: ok 139 # number of heavy atoms match 173: ok 140 # number of heavy atoms match 173: ok 141 # number of heavy atoms match 173: ok 142 # number of heavy atoms match 173: ok 143 # number of heavy atoms match 173: ok 144 # number of heavy atoms match 173: ok 145 # number of heavy atoms match 173: ok 146 # number of heavy atoms match 173: ok 147 # number of heavy atoms match 173: ok 148 # number of heavy atoms match 173: ok 149 # number of heavy atoms match 173: ok 150 # number of heavy atoms match 173: ok 151 # number of heavy atoms match 173: ok 152 # number of heavy atoms match 173: ok 153 # number of heavy atoms match 173: ok 154 # number of heavy atoms match 173: ok 155 # number of heavy atoms match 173: ok 156 # number of heavy atoms match 173: ok 157 # number of heavy atoms match 173: ok 158 # number of heavy atoms match 173: ok 159 # number of heavy atoms match 173: ok 160 # number of heavy atoms match 173: ok 161 # number of heavy atoms match 173: ok 162 # number of heavy atoms match 173: ok 163 # number of heavy atoms match 173: ok 164 # number of heavy atoms match 173: ok 165 # number of heavy atoms match 173: ok 166 # number of heavy atoms match 173: ok 167 # number of heavy atoms match 173: ok 168 # number of heavy atoms match 173: ok 169 # number of heavy atoms match 173: ok 170 # number of heavy atoms match 173: ok 171 # number of heavy atoms match 173: ok 172 # number of heavy atoms match 173: ok 173 # number of heavy atoms match 173: ok 174 # number of heavy atoms match 173: ok 175 # number of heavy atoms match 173: ok 176 # number of heavy atoms match 173: ok 177 # number of heavy atoms match 173: ok 178 # number of heavy atoms match 173: ok 179 # number of heavy atoms match 173: ok 180 # number of heavy atoms match 173: ok 181 # number of heavy atoms match 173: ok 182 # number of heavy atoms match 173: ok 183 # number of heavy atoms match 173: ok 184 # number of heavy atoms match 173: ok 185 # number of heavy atoms match 173: ok 186 # number of heavy atoms match 173: ok 187 # number of heavy atoms match 173: ok 188 # number of heavy atoms match 173: ok 189 # number of heavy atoms match 173: ok 190 # number of heavy atoms match 173: ok 191 # number of heavy atoms match 173: ok 192 # number of heavy atoms match 173: ok 193 # number of heavy atoms match 173: ok 194 # number of heavy atoms match 173: ok 195 # number of heavy atoms match 173: ok 196 # number of heavy atoms match 173: ok 197 # number of heavy atoms match 173: ok 198 # number of heavy atoms match 173: ok 199 # number of heavy atoms match 173: ok 200 # number of heavy atoms match 173: ok 201 # number of heavy atoms match 173: ok 202 # number of heavy atoms match 173: ok 203 # number of heavy atoms match 173: ok 204 # number of heavy atoms match 173: ok 205 # number of heavy atoms match 173: ok 206 # number of heavy atoms match 173: ok 207 # number of heavy atoms match 173: ok 208 # number of heavy atoms match 173: ok 209 # number of heavy atoms match 173: ok 210 # number of heavy atoms match 173: ok 211 # number of heavy atoms match 173: ok 212 # number of heavy atoms match 173: ok 213 # number of heavy atoms match 173: ok 214 # number of heavy atoms match 173: ok 215 # number of heavy atoms match 173: ok 216 # number of heavy atoms match 173: ok 217 # number of heavy atoms match 173: ok 218 # number of heavy atoms match 173: ok 219 # number of heavy atoms match 173: ok 220 # number of heavy atoms match 173: ok 221 # number of heavy atoms match 173: ok 222 # number of heavy atoms match 173: ok 223 # number of heavy atoms match 174: # Testing MMFF94 Charge Model... 175: # Testing GASTEIGER Charge Model... 175: ok 1 # dipole 175: ok 2 # charge 175: ok 3 # charge 175: ok 4 # charge 175: ok 5 # charge 175: ok 6 # charge 175: ok 7 # charge 175: ok 8 # charge 175: ok 9 # charge 175: ok 10 # charge 175: ok 11 # charge 175: ok 12 # charge 175: ok 13 # charge 175: ok 14 # charge 175: ok 15 # charge 175: ok 16 # charge 175: ok 17 # charge 175: ok 18 # charge 175: ok 19 # charge 175: ok 20 # charge 175: ok 21 # charge 175: ok 22 # charge 175: ok 23 # charge 175: ok 24 # charge 175: ok 25 # charge 175: ok 26 # charge 175: ok 27 # charge 175: ok 28 # charge 175: ok 29 # charge 175: ok 30 # charge 175: ok 31 # charge 175: ok 32 # charge 175: ok 33 # charge 175: ok 34 # charge 175: ok 35 # charge 175: ok 36 # charge 175: ok 37 # charge 175: ok 38 # charge 175: ok 39 # charge 175: ok 40 # charge 175: ok 41 # dipole 175: ok 42 # charge 175: ok 43 # charge 175: ok 44 # charge 175: ok 45 # charge 175: ok 46 # charge 175: ok 47 # charge 175: ok 48 # charge 175: ok 49 # dipole 175: ok 50 # charge 175: ok 51 # charge 175: ok 52 # charge 175: ok 53 # charge 175: ok 54 # charge 175: ok 55 # charge 175: ok 56 # charge 175: ok 57 # charge 175: ok 58 # charge 175: ok 59 # dipole 175: ok 60 # charge 175: ok 61 # charge 175: ok 62 # charge 175: ok 63 # charge 175: ok 64 # charge 175: ok 65 # charge 175: ok 66 # charge 175: ok 67 # charge 175: ok 68 # dipole 175: ok 69 # charge 175: ok 70 # charge 175: ok 71 # charge 175: ok 72 # charge 175: ok 73 # charge 175: ok 74 # charge 175: ok 75 # charge 175: ok 76 # charge 175: ok 77 # charge 175: ok 78 # charge 175: ok 79 # charge 175: ok 80 # charge 175: ok 81 # charge 175: ok 82 # dipole 175: ok 83 # charge 175: ok 84 # charge 175: ok 85 # charge 175: ok 86 # charge 175: ok 87 # charge 175: ok 88 # charge 175: ok 89 # charge 175: ok 90 # charge 175: ok 91 # charge 175: ok 92 # charge 175: ok 93 # charge 175: ok 94 # charge 175: ok 95 # charge 175: ok 96 # dipole 175: ok 97 # charge 175: ok 98 # charge 175: ok 99 # charge 175: ok 100 # charge 175: ok 101 # charge 175: ok 102 # charge 175: ok 103 # charge 175: ok 104 # charge 175: ok 105 # charge 175: ok 106 # charge 175: ok 107 # charge 175: ok 108 # charge 175: ok 109 # charge 175: ok 110 # charge 175: ok 111 # charge 175: ok 112 # charge 175: ok 113 # charge 175: ok 114 # charge 175: ok 115 # charge 175: ok 116 # charge 175: ok 117 # charge 175: ok 118 # charge 175: ok 119 # charge 175: ok 120 # charge 175: ok 121 # charge 175: ok 122 # charge 175: ok 123 # charge 175: ok 124 # charge 175: ok 125 # charge 175: ok 126 # charge 175: ok 127 # charge 175: ok 128 # charge 175: ok 129 # charge 175: ok 130 # charge 175: ok 131 # charge 175: ok 132 # charge 175: ok 133 # charge 175: ok 134 # charge 175: ok 135 # charge 175: ok 136 # charge 175: ok 137 # charge 175: ok 138 # charge 175: ok 139 # charge 175: ok 140 # charge 175: ok 141 # charge 175: ok 142 # charge 175: ok 143 # charge 175: ok 144 # charge 175: ok 145 # charge 175: ok 146 # charge 175: ok 147 # charge 175: ok 148 # charge 175: ok 149 # charge 175: ok 150 # charge 175: ok 151 # charge 175: ok 152 # charge 175: ok 153 # charge 175: ok 154 # charge 175: ok 155 # charge 175: ok 156 # charge 175: ok 157 # charge 175: ok 158 # charge 175: ok 159 # charge 175: ok 160 # charge 175: ok 161 # charge 175: ok 162 # dipole 175: ok 163 # charge 175: ok 164 # charge 175: ok 165 # charge 175: ok 166 # charge 175: ok 167 # charge 175: ok 168 # charge 175: ok 169 # charge 175: ok 170 # charge 175: ok 171 # charge 175: ok 172 # charge 175: ok 173 # charge 175: ok 174 # charge 175: ok 175 # charge 175: ok 176 # charge 175: ok 177 # charge 175: ok 178 # charge 175: ok 179 # charge 175: ok 180 # charge 175: ok 181 # charge 175: ok 182 # charge 175: ok 183 # charge 175: ok 184 # charge 175: ok 185 # charge 175: ok 186 # charge 175: ok 187 # dipole 175: ok 188 # charge 175: ok 189 # charge 175: ok 190 # charge 175: ok 191 # charge 175: ok 192 # charge 175: ok 193 # charge 175: ok 194 # charge 175: ok 195 # charge 175: ok 196 # charge 175: ok 197 # charge 175: ok 198 # charge 175: ok 199 # charge 175: ok 200 # charge 175: ok 201 # charge 175: ok 202 # charge 175: ok 203 # charge 175: ok 204 # charge 175: ok 205 # charge 175: ok 206 # charge 175: ok 207 # charge 175: ok 208 # charge 175: ok 209 # charge 175: ok 210 # charge 175: ok 211 # charge 175: ok 212 # charge 175: ok 213 # charge 175: ok 214 # charge 175: ok 215 # charge 175: ok 216 # charge 175: ok 217 # charge 175: ok 218 # charge 175: ok 219 # charge 175: ok 220 # charge 175: ok 221 # charge 175: ok 222 # charge 175: ok 223 # charge 175: ok 224 # charge 175: ok 225 # charge 175: ok 226 # charge 175: ok 227 # charge 175: ok 228 # charge 175: ok 229 # charge 175: ok 230 # charge 175: ok 231 # charge 175: ok 232 # charge 175: ok 233 # charge 175: ok 234 # charge 175: ok 235 # charge 175: ok 236 # charge 175: ok 237 # charge 175: ok 238 # charge 175: ok 239 # charge 175: ok 240 # charge 175: ok 241 # charge 175: ok 242 # charge 175: ok 243 # charge 175: ok 244 # charge 175: ok 245 # charge 175: ok 246 # charge 175: ok 247 # charge 175: ok 248 # dipole 175: ok 249 # charge 175: ok 250 # charge 175: ok 251 # charge 175: ok 252 # charge 175: ok 253 # charge 175: ok 254 # charge 175: ok 255 # charge 175: ok 256 # charge 175: ok 257 # charge 175: ok 258 # charge 175: ok 259 # charge 175: ok 260 # charge 175: ok 261 # charge 175: ok 262 # charge 175: ok 263 # charge 175: ok 264 # charge 175: ok 265 # charge 175: ok 266 # charge 175: ok 267 # charge 175: ok 268 # charge 175: ok 269 # charge 175: ok 270 # charge 175: ok 271 # charge 175: ok 272 # charge 175: ok 273 # dipole 175: ok 274 # charge 175: ok 275 # charge 175: ok 276 # charge 175: ok 277 # charge 175: ok 278 # charge 175: ok 279 # charge 175: ok 280 # charge 175: ok 281 # charge 175: ok 282 # charge 175: ok 283 # charge 175: ok 284 # charge 175: ok 285 # charge 175: ok 286 # charge 175: ok 287 # charge 175: ok 288 # charge 175: ok 289 # charge 175: ok 290 # charge 175: ok 291 # charge 175: ok 292 # charge 175: ok 293 # charge 175: ok 294 # charge 175: ok 295 # charge 175: ok 296 # charge 175: ok 297 # charge 175: ok 298 # charge 175: ok 299 # charge 175: ok 300 # charge 175: ok 301 # charge 175: ok 302 # charge 175: ok 303 # charge 175: ok 304 # charge 175: ok 305 # charge 175: ok 306 # charge 175: ok 307 # charge 175: ok 308 # charge 175: ok 309 # charge 175: ok 310 # charge 175: ok 311 # charge 175: ok 312 # charge 175: ok 313 # charge 175: ok 314 # charge 175: ok 315 # charge 175: ok 316 # charge 175: ok 317 # charge 175: ok 318 # charge 175: ok 319 # charge 175: ok 320 # charge 175: ok 321 # charge 175: ok 322 # charge 175: ok 323 # charge 175: ok 324 # charge 175: ok 325 # charge 175: ok 326 # charge 175: ok 327 # charge 175: ok 328 # charge 175: ok 329 # charge 175: ok 330 # charge 175: ok 331 # charge 175: ok 332 # charge 175: ok 333 # charge 175: ok 334 # charge 175: ok 335 # charge 175: ok 336 # charge 175: ok 337 # charge 175: ok 338 # charge 175: ok 339 # charge 175: ok 340 # charge 175: ok 341 # charge 175: ok 342 # charge 175: ok 343 # charge 175: ok 344 # charge 175: ok 345 # charge 175: ok 346 # charge 175: ok 347 # charge 175: ok 348 # dipole 175: ok 349 # charge 175: ok 350 # charge 175: ok 351 # charge 175: ok 352 # charge 175: ok 353 # charge 175: ok 354 # charge 175: ok 355 # charge 175: ok 356 # charge 175: ok 357 # charge 175: ok 358 # charge 175: ok 359 # charge 175: ok 360 # charge 175: ok 361 # charge 175: ok 362 # charge 175: ok 363 # charge 175: ok 364 # charge 175: ok 365 # charge 175: ok 366 # charge 175: ok 367 # charge 175: ok 368 # charge 175: ok 369 # charge 175: ok 370 # charge 175: ok 371 # charge 175: ok 372 # charge 175: ok 373 # charge 175: ok 374 # charge 175: ok 375 # charge 175: ok 376 # charge 175: ok 377 # charge 175: ok 378 # charge 175: ok 379 # charge 175: ok 380 # charge 175: ok 381 # charge 175: ok 382 # charge 175: ok 383 # charge 175: ok 384 # charge 175: ok 385 # charge 175: ok 386 # charge 175: ok 387 # charge 175: ok 388 # charge 175: ok 389 # charge 175: ok 390 # charge 175: ok 391 # dipole 175: ok 392 # charge 175: ok 393 # charge 175: ok 394 # charge 175: ok 395 # charge 175: ok 396 # charge 175: ok 397 # charge 175: ok 398 # charge 175: ok 399 # charge 175: ok 400 # charge 175: ok 401 # charge 175: ok 402 # charge 175: ok 403 # charge 175: ok 404 # charge 175: ok 405 # charge 175: ok 406 # charge 175: ok 407 # charge 175: ok 408 # charge 175: ok 409 # charge 175: ok 410 # charge 175: ok 411 # charge 175: ok 412 # charge 175: ok 413 # charge 175: ok 414 # charge 175: ok 415 # charge 175: ok 416 # charge 175: ok 417 # charge 175: ok 418 # charge 175: ok 419 # charge 175: ok 420 # charge 175: ok 421 # charge 175: ok 422 # charge 175: ok 423 # charge 175: ok 424 # charge 175: ok 425 # charge 175: ok 426 # charge 175: ok 427 # charge 175: ok 428 # charge 175: ok 429 # dipole 175: ok 430 # charge 175: ok 431 # charge 175: ok 432 # charge 175: ok 433 # charge 175: ok 434 # charge 175: ok 435 # charge 175: ok 436 # charge 175: ok 437 # charge 175: ok 438 # charge 175: ok 439 # charge 175: ok 440 # charge 175: ok 441 # charge 175: ok 442 # charge 175: ok 443 # charge 175: ok 444 # charge 175: ok 445 # charge 175: ok 446 # charge 175: ok 447 # charge 175: ok 448 # charge 175: ok 449 # charge 175: ok 450 # charge 175: ok 451 # charge 175: ok 452 # charge 175: ok 453 # charge 175: ok 454 # charge 175: ok 455 # charge 175: ok 456 # charge 175: ok 457 # charge 175: ok 458 # charge 175: ok 459 # charge 175: ok 460 # charge 175: ok 461 # charge 175: ok 462 # charge 175: ok 463 # charge 175: ok 464 # charge 175: ok 465 # charge 175: ok 466 # charge 175: ok 467 # charge 175: ok 468 # charge 175: ok 469 # dipole 175: ok 470 # charge 175: ok 471 # charge 175: ok 472 # charge 175: ok 473 # charge 175: ok 474 # charge 175: ok 475 # charge 175: ok 476 # charge 175: ok 477 # charge 175: ok 478 # charge 175: ok 479 # charge 175: ok 480 # charge 175: ok 481 # charge 175: ok 482 # charge 175: ok 483 # charge 175: ok 484 # charge 175: ok 485 # charge 175: ok 486 # charge 175: ok 487 # charge 175: ok 488 # charge 175: ok 489 # charge 175: ok 490 # charge 175: ok 491 # charge 175: ok 492 # charge 175: ok 493 # charge 175: ok 494 # charge 175: ok 495 # charge 175: ok 496 # charge 175: ok 497 # charge 175: ok 498 # charge 175: ok 499 # charge 175: ok 500 # charge 175: ok 501 # charge 175: ok 502 # charge 175: ok 503 # dipole 175: ok 504 # charge 175: ok 505 # charge 175: ok 506 # charge 175: ok 507 # charge 175: ok 508 # charge 175: ok 509 # charge 175: ok 510 # charge 175: ok 511 # charge 175: ok 512 # charge 175: ok 513 # charge 175: ok 514 # charge 175: ok 515 # charge 175: ok 516 # charge 175: ok 517 # charge 175: ok 518 # charge 175: ok 519 # charge 175: ok 520 # charge 175: ok 521 # charge 175: ok 522 # charge 175: ok 523 # charge 175: ok 524 # charge 175: ok 525 # charge 175: ok 526 # charge 175: ok 527 # charge 175: ok 528 # charge 175: ok 529 # charge 175: ok 530 # charge 175: ok 531 # charge 175: ok 532 # charge 175: ok 533 # charge 175: ok 534 # charge 175: ok 535 # dipole 175: ok 536 # charge 175: ok 537 # charge 175: ok 538 # charge 175: ok 539 # charge 175: ok 540 # charge 175: ok 541 # charge 175: ok 542 # charge 175: ok 543 # charge 175: ok 544 # charge 175: ok 545 # charge 175: ok 546 # charge 175: ok 547 # charge 175: ok 548 # charge 175: ok 549 # charge 175: ok 550 # charge 175: ok 551 # charge 175: ok 552 # charge 175: ok 553 # charge 175: ok 554 # charge 175: ok 555 # charge 175: ok 556 # charge 175: ok 557 # charge 175: ok 558 # charge 175: ok 559 # charge 175: ok 560 # charge 175: ok 561 # charge 175: ok 562 # charge 175: ok 563 # dipole 175: ok 564 # charge 175: ok 565 # charge 175: ok 566 # charge 175: ok 567 # charge 175: ok 568 # charge 175: ok 569 # charge 175: ok 570 # charge 175: ok 571 # charge 175: ok 572 # charge 175: ok 573 # charge 175: ok 574 # charge 175: ok 575 # charge 175: ok 576 # charge 175: ok 577 # charge 175: ok 578 # charge 175: ok 579 # charge 175: ok 580 # charge 175: ok 581 # charge 175: ok 582 # charge 175: ok 583 # charge 175: ok 584 # charge 175: ok 585 # charge 175: ok 586 # charge 175: ok 587 # charge 175: ok 588 # charge 175: ok 589 # charge 175: ok 590 # charge 175: ok 591 # charge 175: ok 592 # charge 175: ok 593 # charge 175: ok 594 # charge 175: ok 595 # charge 175: ok 596 # charge 175: ok 597 # charge 175: ok 598 # charge 175: ok 599 # charge 175: ok 600 # charge 175: ok 601 # charge 175: ok 602 # charge 175: ok 603 # charge 175: ok 604 # charge 175: ok 605 # charge 175: ok 606 # charge 175: ok 607 # charge 175: ok 608 # charge 175: ok 609 # charge 175: ok 610 # charge 175: ok 611 # charge 175: ok 612 # charge 175: ok 613 # charge 175: ok 614 # charge 175: ok 615 # charge 175: ok 616 # charge 175: ok 617 # charge 175: ok 618 # charge 175: ok 619 # charge 175: ok 620 # charge 175: ok 621 # charge 175: ok 622 # charge 175: ok 623 # charge 175: ok 624 # charge 175: ok 625 # charge 175: ok 626 # charge 176: # Unit tests for data tables 176: 1..2 176: ok 1 176: ok 2 177: # Testing GAFF Force Field... 177: ok 1 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) 177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) 177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) 177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) 177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) 177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) 177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) 177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) 177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) 177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) 177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) 177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) 177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) 177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) 177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) 177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) 177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) 177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) 177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) 177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) 177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) 177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) 177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) 177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) 177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) 177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) 177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) 177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) 177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) 177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) 177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) 177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) 177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) 177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) 177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) 177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) 177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) 177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) 177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) 177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) 177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) 177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) 177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) 177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) 177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) 177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) 177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) 177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) 177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) 177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) 177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) 177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) 177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) 177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) 177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) 177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) 177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) 177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) 177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) 177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) 177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) 177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) 177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) 177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) 177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) 177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) 177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) 177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) 177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) 177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) 177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) 177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) 177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) 177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) 177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) 177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) 177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) 177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) 177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) 177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) 177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) 177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) 177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) 177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) 177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) 177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) 177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) 177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) 177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) 177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) 177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) 177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) 177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) 177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) 177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) 177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) 177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) 177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) 177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) 177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) 177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) 177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) 177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) 177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) 177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) 177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) 177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) 177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: # Testing Ghemical Force Field... 178: ok 1 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) 178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) 178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) 178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) 178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) 178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) 178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) 178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) 178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) 178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) 178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) 178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) 178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) 178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) 178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) 178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) 178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) 178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) 178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) 178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) 178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) 178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) 178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) 178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) 178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) 178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) 178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) 178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) 178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) 178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) 178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) 178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) 178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) 178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) 178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) 178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) 178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) 178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) 178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) 178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) 178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) 178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) 178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) 178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) 178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) 178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) 178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) 178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) 178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) 178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) 178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) 178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) 178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) 178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) 178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) 178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) 178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) 178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) 178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) 178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) 178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) 178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) 178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) 178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) 178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) 178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) 178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) 178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) 178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) 178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) 178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) 178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) 178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) 178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) 178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) 178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) 178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) 178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) 178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) 178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) 178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) 178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) 178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) 178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) 178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) 178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) 178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) 178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) 178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) 178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) 178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) 178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) 178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) 178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) 178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) 178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) 178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) 178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) 178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) 178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) 178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) 178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) 178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) 178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) 178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) 178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) 178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) 178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) 178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) 178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) 178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) 178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) 178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) 178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) 178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) 178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) 178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) 178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) 178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) 178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) 178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) 178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) 178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) 178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) 178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) 178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) 178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) 178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) 178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) 178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) 178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) 178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) 178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) 178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) 178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) 178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) 178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) 178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) 178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) 178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) 178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) 178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) 178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) 178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) 178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) 178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) 178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) 178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) 178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) 178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) 178: ok 2 # gradients 178: ok 3 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) 178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) 178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) 178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) 178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) 178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) 178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) 178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) 178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) 178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) 178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) 178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) 178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) 178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) 178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) 178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) 178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) 178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) 178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) 178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) 178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) 178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) 178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) 178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) 178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) 178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) 178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) 178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) 178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) 178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) 178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) 178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 4 # gradients 178: ok 5 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) 178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) 178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) 178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) 178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) 178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) 178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) 178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) 178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) 178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) 178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) 178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) 178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) 178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) 178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) 178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) 178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) 178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) 178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) 178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) 178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) 178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) 178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) 178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) 178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) 178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) 178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) 178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) 178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) 178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) 178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) 178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) 178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) 178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) 178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) 178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) 178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) 178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) 178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 6 # gradients 178: ok 7 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) 178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) 178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) 178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) 178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) 178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) 178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) 178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) 178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) 178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) 178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) 178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) 178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) 178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) 178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) 178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) 178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) 178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) 178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) 178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) 178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) 178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) 178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) 178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) 178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) 178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) 178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) 178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) 178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) 178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) 178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) 178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 8 # gradients 178: ok 9 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) 178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) 178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) 178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) 178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) 178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) 178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) 178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) 178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) 178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) 178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) 178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) 178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) 178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) 178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) 178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) 178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) 178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) 178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) 178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) 178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) 178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) 178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) 178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) 178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) 178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) 178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) 178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) 178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) 178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) 178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) 178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) 178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) 178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 10 # gradients 178: ok 11 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) 178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) 178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) 178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) 178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) 178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) 178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) 178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) 178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) 178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) 178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) 178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) 178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) 178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) 178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) 178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) 178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) 178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) 178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) 178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) 178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) 178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) 178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) 178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) 178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) 178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) 178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) 178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) 178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) 178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) 179: # Testing MMFF94 Force Field... 180: # Testing MMFF94 Force Field... 181: # Testing MMFF94 Force Field... 182: # Testing MMFF94 Force Field... 183: # Testing MMFF94 Force Field... 184: # Testing MMFF94 Force Field... 184: ============================== 184: *** Open Babel Error in SafeOpen 184: Unable to open file '/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode 184: Bail out! Cannot read file /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt 185: # Testing UFF Force Field... 185: ok 1 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) 185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) 185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) 185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) 185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) 185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) 185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) 185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) 185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) 185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) 185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) 185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) 185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) 185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) 185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) 185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) 185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) 185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) 185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) 185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) 185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) 185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) 185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) 185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) 185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) 185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) 185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) 185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) 185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) 185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) 185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) 185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) 185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) 185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) 185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) 185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) 185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) 185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) 185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) 185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) 185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) 185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) 185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) 185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) 185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) 185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) 185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) 185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) 185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) 185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) 185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) 185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) 185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) 185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) 185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) 185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) 185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) 185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) 185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) 185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) 185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) 185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) 185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) 185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) 185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) 185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) 185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) 185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) 185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) 185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) 185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) 185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) 185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) 185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) 185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) 185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) 185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) 185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) 185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) 185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) 185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) 185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) 185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) 185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) 185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) 185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) 185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) 185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) 185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) 185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) 185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) 185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) 185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) 185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) 185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) 185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) 185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) 185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) 185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) 185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) 185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) 185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) 185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) 185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) 185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) 185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) 185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) 185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) 185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) 185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) 185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) 185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) 185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) 185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) 185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) 185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) 185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) 185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) 185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) 185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) 185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) 185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) 185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) 185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) 185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) 185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) 185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) 185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) 185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) 185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) 185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) 185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) 185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) 185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) 185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) 185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) 185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) 185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) 185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) 185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) 185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) 185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) 185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) 185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) 185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) 185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) 185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) 185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) 185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) 185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) 185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) 185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) 185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) 185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) 185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) 185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) 185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) 185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) 185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) 185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) 185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) 185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) 185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) 185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) 185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) 185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) 185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) 185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 2 # gradients 185: ok 3 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 1.733, 15.535, -2.708) ( 1.768, 15.569, -2.688) ( 2.02, 0.22, 0.73) 185: bond ( 36.601, -0.298, 9.660) ( 36.629, -0.276, 9.662) ( 0.08, 0.65, 0.02) 185: angle (-34.951, 16.312, -8.707) (-34.945, 16.324, -8.707) ( 0.02, 0.07, 0.00) 185: torsion ( 0.899, 0.109, -3.428) ( 0.900, 0.109, -3.411) ( 0.10, 0.00, 0.49) 185: oop ( -0.001, -0.000, 0.001) ( -0.000, -0.000, 0.002) ( 0.00, 0.00, 0.00) 185: vdw ( -0.816, -0.587, -0.234) ( -0.816, -0.587, -0.234) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (151.770, -56.591, -673.348) (153.483, -56.550, -652.718) ( 1.13, 0.07, 3.06) 185: bond (-73.273, -40.784, -20.641) (-73.245, -40.761, -20.639) ( 0.04, 0.06, 0.01) 185: angle ( 49.771, -31.536, 12.075) ( 49.779, -31.523, 12.077) ( 0.02, 0.04, 0.02) 185: torsion (175.271, 15.729, -664.778) (176.947, 15.734, -644.154) ( 0.96, 0.03, 3.10) 185: oop ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 11.806, -5.798, 2.973) ( 11.813, -5.787, 2.977) ( 0.06, 0.19, 0.14) 185: bond ( 2.228, 3.391, 0.698) ( 2.233, 3.401, 0.698) ( 0.20, 0.30, 0.03) 185: angle ( 13.563, -9.579, 3.275) ( 13.565, -9.578, 3.275) ( 0.02, 0.01, 0.00) 185: torsion ( -0.011, -0.001, 0.038) ( -0.011, -0.001, 0.041) ( 0.00, 0.00, 0.01) 185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.974, 0.392, -1.037) ( -3.974, 0.392, -1.037) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 14.242, 5.943, 3.893) ( 14.248, 5.955, 3.897) ( 0.04, 0.21, 0.10) 185: bond ( 3.136, -6.002, 0.637) ( 3.139, -5.991, 0.637) ( 0.10, 0.19, 0.01) 185: angle ( 22.453, 12.440, 6.327) ( 22.455, 12.441, 6.327) ( 0.01, 0.01, 0.00) 185: torsion ( 0.013, 0.002, -0.055) ( 0.014, 0.002, -0.052) ( 0.00, 0.00, 0.02) 185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.361, -0.496, -3.015) (-11.361, -0.496, -3.015) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-17.209, -11.517, -0.591) (-17.203, -11.504, -0.586) ( 0.04, 0.11, 0.32) 185: bond ( 0.266, -0.558, 0.053) ( 0.269, -0.546, 0.054) ( 0.08, 0.66, 0.00) 185: angle (-20.390, -10.603, -5.721) (-20.387, -10.602, -5.720) ( 0.01, 0.01, 0.00) 185: torsion ( -1.066, -0.129, 4.031) ( -1.065, -0.129, 4.036) ( 0.03, 0.00, 0.13) 185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 3.981, -0.227, 1.044) ( 3.981, -0.227, 1.044) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-372.179, 47.701, 1341.442) (-363.825, 47.767, 1443.549) ( 2.24, 0.14, 7.61) 185: bond ( 44.275, 62.791, 13.700) ( 44.295, 62.831, 13.702) ( 0.04, 0.06, 0.01) 185: angle (-26.067, 19.537, -6.133) (-26.059, 19.542, -6.123) ( 0.03, 0.02, 0.15) 185: torsion (-401.951, -35.014, 1330.809) (-393.626, -34.991, 1432.904) ( 2.07, 0.07, 7.67) 185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 11.565, 0.386, 3.065) ( 11.565, 0.386, 3.065) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (197.185, 4.513, -825.382) (199.717, 4.550, -794.431) ( 1.28, 0.80, 3.75) 185: bond (-13.334, -18.685, -4.116) (-13.320, -18.657, -4.115) ( 0.11, 0.15, 0.04) 185: angle ( -4.410, 3.395, -1.131) ( -4.408, 3.396, -1.128) ( 0.04, 0.03, 0.25) 185: torsion (214.325, 19.270, -820.312) (216.841, 19.277, -789.365) ( 1.17, 0.04, 3.77) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.604, 0.534, 0.177) ( 0.604, 0.534, 0.177) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 4 # gradients 185: ok 5 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 40.034, 81.741, -137.730) ( 40.064, 81.759, -137.705) ( 0.07, 0.02, 0.02) 185: bond ( 80.618, 6.003, -10.147) ( 80.638, 6.021, -10.129) ( 0.02, 0.30, 0.18) 185: angle (-26.047, 65.441, -112.824) (-26.038, 65.449, -112.813) ( 0.04, 0.01, 0.01) 185: torsion ( -0.314, 2.650, -1.502) ( -0.314, 2.652, -1.500) ( 0.00, 0.10, 0.13) 185: oop ( -0.000, 0.071, 0.042) ( -0.000, 0.060, 0.035) ( 0.00, 0.08, 0.03) 185: vdw (-14.222, 7.576, -13.299) (-14.222, 7.576, -13.299) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-77.104, -139.691, 232.139) (-77.049, -139.571, 232.243) ( 0.07, 0.09, 0.04) 185: bond ( 24.274, -26.329, 45.326) ( 24.304, -26.317, 45.362) ( 0.12, 0.05, 0.08) 185: angle (-101.417, -109.290, 188.550) (-101.392, -109.285, 188.561) ( 0.02, 0.00, 0.01) 185: torsion ( 0.039, -3.547, -1.434) ( 0.039, -3.539, -1.431) ( 0.00, 0.23, 0.20) 185: oop ( -0.000, -0.525, -0.303) ( -0.000, -0.430, -0.249) ( 0.00, 5.00, 1.64) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-31.877, -2.025, 1.109) (-31.862, -2.034, 1.121) ( 0.05, 0.45, 1.05) 185: bond (-14.354, -14.094, 24.209) (-14.347, -14.088, 24.229) ( 0.05, 0.05, 0.08) 185: angle (-20.650, 5.239, -9.179) (-20.642, 5.239, -9.177) ( 0.04, 0.01, 0.02) 185: torsion ( 0.001, -1.001, -0.581) ( 0.001, -0.999, -0.580) ( 0.00, 0.22, 0.04) 185: oop ( -0.000, 0.093, 0.054) ( -0.000, 0.075, 0.043) ( 0.00, 0.17, 0.06) 185: vdw ( 3.126, 7.739, -13.395) ( 3.126, 7.739, -13.395) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 95.636, 128.805, -196.780) ( 95.687, 128.644, -196.844) ( 0.05, 0.13, 0.03) 185: bond (-89.693, 75.277, -132.994) (-89.659, 75.286, -132.965) ( 0.04, 0.01, 0.02) 185: angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01) 185: torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05) 185: oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55) 185: vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08) 185: bond (-38.907, -40.200, 71.261) (-38.903, -40.195, 71.275) ( 0.01, 0.01, 0.02) 185: angle (-37.911, 9.172, -15.518) (-37.907, 9.172, -15.518) ( 0.01, 0.00, 0.00) 185: torsion ( -0.075, -6.078, -3.468) ( -0.075, -6.075, -3.467) ( 0.00, 0.04, 0.02) 185: oop ( -0.001, -0.383, -0.216) ( -0.000, -0.313, -0.177) ( 0.00, 2.70, 0.86) 185: vdw ( 15.846, -8.100, 14.165) ( 15.846, -8.100, 14.166) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 90.579, -16.110, 22.603) ( 90.602, -16.055, 22.637) ( 0.03, 0.34, 0.15) 185: bond ( 82.156, 3.085, -4.208) ( 82.179, 3.085, -4.208) ( 0.03, 0.01, 0.01) 185: angle ( 1.185, -9.564, 16.125) ( 1.185, -9.562, 16.129) ( 0.00, 0.01, 0.02) 185: torsion ( 0.017, -2.241, -1.310) ( 0.017, -2.239, -1.309) ( 0.00, 0.08, 0.05) 185: oop ( 0.003, -0.360, -0.206) ( 0.003, -0.308, -0.176) ( 0.00, 1.90, 0.62) 185: vdw ( 7.218, -7.031, 12.201) ( 7.218, -7.031, 12.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-15.415, -45.825, 3.849) (-15.412, -45.812, 3.852) ( 0.02, 0.03, 0.06) 185: bond (-12.697, -43.343, 0.901) (-12.696, -43.331, 0.901) ( 0.01, 0.03, 0.02) 185: angle ( 3.867, -1.050, 4.033) ( 3.869, -1.050, 4.035) ( 0.07, 0.02, 0.05) 185: torsion ( 0.147, -0.013, 1.444) ( 0.147, -0.013, 1.445) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.732, -1.418, -2.528) ( -6.732, -1.418, -2.528) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-15.654, 19.646, 41.522) (-15.650, 19.651, 41.533) ( 0.02, 0.02, 0.03) 185: bond (-12.853, 20.568, 38.148) (-12.852, 20.570, 38.158) ( 0.01, 0.01, 0.03) 185: angle ( 3.943, -2.997, 2.943) ( 3.946, -2.995, 2.944) ( 0.06, 0.05, 0.02) 185: torsion ( 0.102, -0.850, 0.492) ( 0.102, -0.850, 0.492) ( 0.00, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.846, 2.925, -0.061) ( -6.846, 2.925, -0.061) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-25.346, 18.925, -33.125) (-25.341, 18.930, -33.115) ( 0.02, 0.03, 0.03) 185: bond (-18.667, 18.966, -32.631) (-18.664, 18.968, -32.623) ( 0.01, 0.01, 0.03) 185: angle ( 3.528, 0.851, -1.525) ( 3.530, 0.852, -1.524) ( 0.06, 0.14, 0.06) 185: torsion ( 0.000, -0.208, -0.121) ( 0.000, -0.208, -0.121) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.207, -0.683, 1.153) (-10.207, -0.683, 1.153) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 6 # gradients 185: ok 7 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-124.901, 251.533, -128.003) (-124.865, 251.566, -127.974) ( 0.03, 0.01, 0.02) 185: bond (-241.892, 155.872, -136.876) (-241.868, 155.893, -136.855) ( 0.01, 0.01, 0.02) 185: angle ( 70.553, 74.197, -4.267) ( 70.564, 74.208, -4.258) ( 0.02, 0.02, 0.22) 185: torsion ( -4.351, 0.235, 7.936) ( -4.351, 0.234, 7.936) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 50.789, 21.230, 5.204) ( 50.790, 21.230, 5.204) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (103.796, -158.227, 60.957) (103.798, -158.154, 61.078) ( 0.00, 0.05, 0.20) 185: bond (177.662, -154.078, 115.966) (177.695, -154.065, 115.971) ( 0.02, 0.01, 0.00) 185: angle (-79.371, 2.427, -37.672) (-79.369, 2.439, -37.667) ( 0.00, 0.49, 0.01) 185: torsion ( 5.287, -6.260, -16.624) ( 5.287, -6.260, -16.625) ( 0.00, 0.00, 0.00) 185: oop ( 0.219, -0.317, -0.712) ( 0.185, -0.268, -0.601) ( 0.74, 1.57, 7.93) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 21.862, -52.031, -15.008) ( 21.866, -52.018, -15.006) ( 0.02, 0.03, 0.02) 185: bond ( -1.880, -40.652, -7.746) ( -1.881, -40.638, -7.745) ( 0.01, 0.03, 0.00) 185: angle (-29.923, 3.090, -8.952) (-29.920, 3.090, -8.950) ( 0.01, 0.00, 0.03) 185: torsion ( 2.863, 0.677, -4.249) ( 2.863, 0.677, -4.249) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 50.802, -15.147, 5.939) ( 50.803, -15.147, 5.938) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 43.159, 11.809, -5.068) ( 43.170, 11.813, -5.064) ( 0.03, 0.03, 0.08) 185: bond ( 36.898, 15.124, -16.150) ( 36.908, 15.126, -16.149) ( 0.03, 0.01, 0.01) 185: angle ( 6.027, -6.123, 8.042) ( 6.028, -6.120, 8.044) ( 0.02, 0.04, 0.03) 185: torsion ( 0.162, 2.832, 3.024) ( 0.162, 2.831, 3.023) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.072, -0.024, 0.017) ( 0.072, -0.024, 0.017) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 0.303, -0.949, 47.273) ( 0.306, -0.946, 47.286) ( 0.08, 0.24, 0.03) 185: bond ( -0.494, 7.245, 42.986) ( -0.494, 7.245, 42.999) ( 0.01, 0.00, 0.03) 185: angle ( -1.773, -6.965, 1.153) ( -1.770, -6.962, 1.153) ( 0.17, 0.04, 0.01) 185: torsion ( -1.143, -1.515, 0.242) ( -1.143, -1.515, 0.242) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.713, 0.287, 2.892) ( 3.714, 0.287, 2.892) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 88.097, -104.739, 97.655) ( 88.280, -104.887, 97.246) ( 0.21, 0.14, 0.42) 185: bond ( 21.237, -20.013, 15.611) ( 21.279, -19.990, 15.619) ( 0.20, 0.12, 0.06) 185: angle (101.256, -103.551, 78.175) (101.266, -103.532, 78.178) ( 0.01, 0.02, 0.00) 185: torsion ( -2.958, 4.240, 10.109) ( -2.958, 4.240, 10.110) ( 0.00, 0.00, 0.01) 185: oop ( -0.747, 1.091, 2.439) ( -0.616, 0.902, 2.017) ( 9.75, 17.37, 17.30) 185: vdw (-30.691, 13.494, -8.679) (-30.690, 13.494, -8.679) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 39.508, 46.688, -7.338) ( 39.476, 46.782, -7.144) ( 0.08, 0.20, 2.64) 185: bond ( 9.695, -4.494, 4.946) ( 9.718, -4.489, 4.951) ( 0.24, 0.11, 0.12) 185: angle ( 30.142, 50.853, -13.053) ( 30.144, 50.859, -13.052) ( 0.01, 0.01, 0.00) 185: torsion ( -0.506, 0.733, 1.657) ( -0.506, 0.733, 1.657) ( 0.00, 0.00, 0.02) 185: oop ( 0.263, -0.386, -0.867) ( 0.206, -0.303, -0.679) ( 1.49, 3.22, 16.24) 185: vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26) 185: bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01) 185: angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00) 185: torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01) 185: oop ( 0.265, -0.389, -0.867) ( 0.225, -0.331, -0.737) ( 1.04, 2.27, 11.28) 185: vdw (-74.605, -19.821, -5.352) (-74.603, -19.821, -5.352) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 8 # gradients 185: ok 9 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 79.151, -113.281, 196.799) ( 74.305, -106.332, 184.856) ( 6.12, 6.13, 6.07) 185: bond (101.517, -143.650, 249.265) (101.546, -143.623, 249.282) ( 0.03, 0.02, 0.01) 185: angle (-32.943, 45.373, -78.416) (-32.934, 45.383, -78.405) ( 0.03, 0.02, 0.01) 185: torsion ( -0.022, -0.007, -0.017) ( -0.021, -0.007, -0.016) ( 0.00, 0.00, 0.00) 185: oop ( 10.599, -14.997, 25.967) ( 5.714, -8.085, 13.995) (46.09, 46.09, 46.10) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-197.774, -4.633, 7.852) (-197.736, -7.194, 12.372) ( 0.02, 55.28, 57.56) 185: bond (-220.390, -0.005, 0.000) (-220.363, 0.015, 0.020) ( 0.01, 0.01, 0.00) 185: angle ( -0.050, -17.052, 29.460) ( -0.039, -17.041, 29.469) ( 0.05, 0.06, 0.03) 185: torsion ( 0.000, 0.010, -0.003) ( 0.000, 0.009, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( 0.000, 5.624, -9.738) ( 0.000, 3.032, -5.248) ( 0.00, 46.09, 46.11) 185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 35.790, 182.731, 7.817) ( 38.267, 181.903, 12.337) ( 6.92, 0.45, 57.83) 185: bond ( 73.413, 207.701, -0.104) ( 73.434, 207.728, -0.084) ( 0.03, 0.01, 0.21) 185: angle ( 16.533, -6.005, 29.483) ( 16.544, -5.994, 29.492) ( 0.07, 0.18, 0.03) 185: torsion ( 0.009, -0.004, 0.023) ( 0.010, -0.003, 0.023) ( 0.00, 0.00, 0.00) 185: oop ( -5.302, 1.878, -9.738) ( -2.858, 1.012, -5.248) (46.09, 46.09, 46.11) 185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 34.911, -98.106, -154.854) ( 37.386, -101.529, -151.827) ( 7.09, 3.49, 1.95) 185: bond ( 73.430, -103.943, -180.098) ( 73.451, -103.921, -180.073) ( 0.03, 0.02, 0.01) 185: angle ( 16.165, -22.410, 19.547) ( 16.176, -22.400, 19.557) ( 0.07, 0.05, 0.05) 185: torsion ( -0.002, 0.009, -0.006) ( -0.001, 0.009, -0.006) ( 0.00, 0.00, 0.00) 185: oop ( -5.297, 7.495, -6.490) ( -2.855, 4.040, -3.498) (46.10, 46.10, 46.10) 185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 31.635, 91.501, 0.054) ( 31.641, 91.514, 0.056) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.323, -0.114, -0.029) ( -0.320, -0.113, -0.027) ( 0.10, 0.00, 0.01) 185: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-28.211, -39.950, 69.376) (-28.206, -39.946, 69.386) ( 0.02, 0.01, 0.01) 185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.129, 0.063, 0.091) ( 0.132, 0.065, 0.091) ( 0.04, 0.01, 0.01) 185: torsion ( -0.000, 0.004, 0.002) ( 0.000, 0.004, 0.002) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 32.891, -45.899, -79.600) ( 32.897, -45.895, -79.590) ( 0.02, 0.01, 0.01) 185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) 185: angle ( 0.224, 0.070, -0.135) ( 0.227, 0.072, -0.134) ( 0.07, 0.01, 0.01) 185: torsion ( -0.000, -0.006, 0.004) ( 0.000, -0.006, 0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 81.326, -9.585, -5.836) ( 81.340, -9.581, -5.834) ( 0.02, 0.04, 0.04) 185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, 0.398, -0.043) ( 0.000, 0.401, -0.041) ( 0.00, 0.13, 0.01) 185: torsion ( -0.000, -0.000, -0.002) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-38.408, 31.439, 64.243) (-38.403, 31.445, 64.253) ( 0.01, 0.02, 0.02) 185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.071, -0.115, 0.094) ( 0.073, -0.112, 0.095) ( 0.01, 0.03, 0.01) 185: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-37.054, 19.007, -66.658) (-37.049, 19.013, -66.648) ( 0.01, 0.03, 0.02) 185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) 185: angle ( 0.061, -0.204, -0.143) ( 0.063, -0.202, -0.142) ( 0.01, 0.05, 0.01) 185: torsion ( 0.007, -0.002, -0.004) ( 0.007, -0.002, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 81.329, 9.798, 5.419) ( 81.343, 9.801, 5.423) ( 0.02, 0.03, 0.06) 185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, -0.204, -0.290) ( -0.000, -0.202, -0.287) ( 0.00, 0.04, 0.09) 185: torsion ( -0.000, 0.008, -0.005) ( -0.000, 0.008, -0.005) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) 185: angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01) 185: torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-38.542, -71.364, 5.090) (-38.538, -71.351, 5.094) ( 0.01, 0.02, 0.07) 185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) 185: angle ( 0.029, -0.011, 0.258) ( 0.031, -0.011, 0.261) ( 0.01, 0.00, 0.08) 185: torsion ( 0.014, -0.005, 0.009) ( 0.014, -0.005, 0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 10 # gradients 185: ok 11 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-459.477, 649.250, -1124.640) (-425.030, 600.544, -1040.261) ( 7.50, 7.50, 7.50) 185: bond (-267.083, 377.923, -654.760) (-267.073, 377.932, -654.759) ( 0.00, 0.00, 0.00) 185: angle (-117.641, 165.638, -286.837) (-117.636, 165.643, -286.831) ( 0.00, 0.00, 0.00) 185: torsion ( -0.050, -0.016, -0.038) ( -0.049, -0.016, -0.038) ( 0.00, 0.00, 0.00) 185: oop (-74.704, 105.704, -183.005) (-40.272, 56.984, -98.633) (46.09, 46.09, 46.10) 185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (909.379, -95.010, 164.381) (909.405, -76.714, 132.762) ( 0.00, 19.26, 19.24) 185: bond (886.759, -0.001, 0.004) (886.777, 0.015, 0.020) ( 0.00, 0.00, 0.01) 185: angle ( -0.046, -62.174, 107.620) ( -0.038, -62.166, 107.627) ( 0.04, 0.01, 0.01) 185: torsion ( 0.000, 0.022, -0.008) ( 0.000, 0.022, -0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -39.647, 68.632) ( 0.000, -21.376, 36.989) ( 0.00, 46.09, 46.11) 185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-248.852, -890.906, 164.380) (-266.049, -884.780, 132.762) ( 6.91, 0.69, 19.24) 185: bond (-296.159, -835.902, -0.100) (-296.142, -835.885, -0.084) ( 0.01, 0.00, 0.16) 185: angle ( 58.775, -20.921, 107.642) ( 58.783, -20.913, 107.649) ( 0.01, 0.04, 0.01) 185: torsion ( 0.022, -0.008, 0.053) ( 0.023, -0.008, 0.053) ( 0.00, 0.00, 0.00) 185: oop ( 37.373, -13.235, 68.633) ( 20.150, -7.136, 36.989) (46.09, 46.09, 46.11) 185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-249.014, 303.413, 853.488) (-266.195, 327.787, 832.430) ( 6.90, 8.03, 2.47) 185: bond (-295.509, 418.119, 723.951) (-295.493, 418.136, 723.968) ( 0.01, 0.00, 0.00) 185: angle ( 58.556, -82.647, 71.621) ( 58.564, -82.640, 71.629) ( 0.01, 0.01, 0.01) 185: torsion ( -0.004, 0.020, -0.014) ( -0.003, 0.021, -0.013) ( 0.00, 0.00, 0.00) 185: oop ( 37.330, -52.822, 45.737) ( 20.122, -28.473, 24.654) (46.10, 46.10, 46.10) 185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) 185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-28.241, -39.940, 69.370) (-28.237, -39.935, 69.380) ( 0.01, 0.01, 0.01) 185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.099, 0.069, 0.081) ( 0.101, 0.070, 0.082) ( 0.02, 0.01, 0.01) 185: torsion ( -0.000, 0.009, 0.005) ( 0.000, 0.009, 0.005) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 32.824, -45.896, -79.574) ( 32.829, -45.891, -79.564) ( 0.02, 0.01, 0.01) 185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) 185: angle ( 0.157, 0.082, -0.114) ( 0.159, 0.084, -0.113) ( 0.03, 0.01, 0.01) 185: torsion ( -0.000, -0.015, 0.009) ( 0.000, -0.015, 0.009) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 81.326, -9.696, -5.838) ( 81.340, -9.693, -5.836) ( 0.02, 0.03, 0.05) 185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, 0.286, -0.043) ( 0.000, 0.289, -0.041) ( 0.00, 0.07, 0.01) 185: torsion ( -0.000, -0.000, -0.004) ( 0.000, 0.000, -0.003) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-38.399, 31.454, 64.238) (-38.395, 31.459, 64.249) ( 0.01, 0.02, 0.02) 185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) 185: angle ( 0.079, -0.100, 0.089) ( 0.081, -0.098, 0.090) ( 0.01, 0.02, 0.01) 185: torsion ( 0.000, -0.000, 0.000) ( 0.001, -0.000, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-37.018, 19.050, -66.648) (-37.014, 19.056, -66.638) ( 0.01, 0.03, 0.02) 185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) 185: angle ( 0.088, -0.157, -0.127) ( 0.090, -0.155, -0.126) ( 0.02, 0.03, 0.01) 185: torsion ( 0.016, -0.006, -0.010) ( 0.016, -0.006, -0.010) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 81.329, 9.860, 5.501) ( 81.343, 9.863, 5.504) ( 0.02, 0.03, 0.05) 185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) 185: angle ( -0.000, -0.153, -0.202) ( -0.000, -0.151, -0.199) ( 0.00, 0.03, 0.05) 185: torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) 185: angle ( 0.058, 0.135, 0.054) ( 0.059, 0.137, 0.055) ( 0.01, 0.02, 0.00) 185: torsion ( -0.020, -0.014, 0.000) ( -0.020, -0.014, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-38.494, -71.381, 5.049) (-38.490, -71.368, 5.051) ( 0.01, 0.02, 0.05) 185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) 185: angle ( 0.058, -0.021, 0.205) ( 0.060, -0.021, 0.207) ( 0.01, 0.00, 0.05) 185: torsion ( 0.033, -0.012, 0.020) ( 0.033, -0.012, 0.020) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 12 # gradients 185: ok 13 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-23.613, -2.210, 2.937) (-23.569, -2.180, 2.984) ( 0.18, 1.36, 1.58) 185: bond ( 37.054, -12.937, -8.013) ( 37.079, -12.911, -8.009) ( 0.07, 0.20, 0.05) 185: angle ( 8.962, 10.378, 2.516) ( 8.976, 10.387, 2.517) ( 0.16, 0.08, 0.05) 185: torsion ( 0.413, -0.973, 2.161) ( 0.413, -0.970, 2.180) ( 0.01, 0.23, 0.87) 185: oop ( -0.012, 0.041, -0.132) ( -0.010, 0.035, -0.109) ( 0.00, 0.03, 0.30) 185: vdw (-70.030, 1.280, 6.405) (-70.028, 1.279, 6.405) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( 5.393, 18.793, 11.158) ( 5.423, 18.875, 11.055) ( 0.56, 0.44, 0.92) 185: bond ( 33.675, -25.493, -10.735) ( 33.703, -25.470, -10.732) ( 0.08, 0.09, 0.03) 185: angle ( 5.674, -17.005, -6.268) ( 5.685, -16.993, -6.267) ( 0.19, 0.07, 0.03) 185: torsion ( -0.145, -0.448, 2.063) ( -0.145, -0.446, 2.082) ( 0.00, 0.09, 0.93) 185: oop ( 0.056, -0.262, 0.769) ( 0.047, -0.218, 0.643) ( 0.05, 1.13, 9.71) 185: vdw (-33.868, 62.001, 25.328) (-33.867, 62.002, 25.328) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 1.940, 56.571, 23.255) ( 1.997, 56.545, 23.470) ( 2.94, 0.05, 0.92) 185: bond (-19.349, -52.993, -17.882) (-19.321, -52.969, -17.878) ( 0.14, 0.04, 0.02) 185: angle ( 19.610, 45.310, 15.043) ( 19.622, 45.322, 15.044) ( 0.06, 0.03, 0.01) 185: torsion ( 0.402, -8.286, 20.372) ( 0.402, -8.283, 20.392) ( 0.01, 0.03, 0.10) 185: oop ( -0.091, 0.393, -1.144) ( -0.076, 0.328, -0.954) ( 0.14, 2.57, 16.66) 185: vdw ( 1.369, 72.147, 6.866) ( 1.370, 72.148, 6.866) ( 0.11, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-27.138, -3.592, -19.127) (-27.058, -4.344, -18.348) ( 0.30, 20.92, 4.08) 185: bond (-50.594, 14.579, 8.252) (-50.560, 14.605, 8.256) ( 0.07, 0.18, 0.05) 185: angle (-30.588, -25.587, 20.635) (-30.571, -25.572, 20.639) ( 0.06, 0.06, 0.02) 185: torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08) 185: oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52) 185: vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00) 186: # Testing molecular formal charges... 186: ok 1 186: 1..1 188: # Testing molecular formulas... 188: ok 1 # molecular formula 188: ok 2 # molecular weight 188: ok 3 # molecular exact mass 188: ok 4 # molecular hydrogen-added formula 188: ok 5 # molecule + hydrogens weight 188: ok 6 # molecular exact mass after hydrogen addition 188: ok 7 # molecular formula 188: ok 8 # molecular weight 188: ok 9 # molecular exact mass 188: ok 10 # molecular hydrogen-added formula 188: ok 11 # molecule + hydrogens weight 188: ok 12 # molecular exact mass after hydrogen addition 188: ok 13 # molecular formula 188: ok 14 # molecular weight 188: ok 15 # molecular exact mass 188: ok 16 # molecular hydrogen-added formula 188: ok 17 # molecule + hydrogens weight 188: ok 18 # molecular exact mass after hydrogen addition 188: ok 19 # molecular formula 188: ok 20 # molecular weight 188: ok 21 # molecular exact mass 188: ok 22 # molecular hydrogen-added formula 188: ok 23 # molecule + hydrogens weight 188: ok 24 # molecular exact mass after hydrogen addition 188: ok 25 # molecular formula 188: ok 26 # molecular weight 188: ok 27 # molecular exact mass 188: ok 28 # molecular hydrogen-added formula 188: ok 29 # molecule + hydrogens weight 188: ok 30 # molecular exact mass after hydrogen addition 188: ok 31 # molecular formula 188: ok 32 # molecular weight 188: ok 33 # molecular exact mass 188: ok 34 # molecular hydrogen-added formula 188: ok 35 # molecule + hydrogens weight 188: ok 36 # molecular exact mass after hydrogen addition 188: ok 37 # molecular formula 188: ok 38 # molecular weight 188: ok 39 # molecular exact mass 188: ok 40 # molecular hydrogen-added formula 188: ok 41 # molecule + hydrogens weight 188: ok 42 # molecular exact mass after hydrogen addition 188: ok 43 # molecular formula 188: ok 44 # molecular weight 188: ok 45 # molecular exact mass 188: ok 46 # molecular hydrogen-added formula 188: ok 47 # molecule + hydrogens weight 188: ok 48 # molecular exact mass after hydrogen addition 188: ok 49 # molecular formula 188: ok 50 # molecular weight 188: ok 51 # molecular exact mass 188: ok 52 # molecular hydrogen-added formula 188: ok 53 # molecule + hydrogens weight 188: ok 54 # molecular exact mass after hydrogen addition 188: ok 55 # molecular formula 188: ok 56 # molecular weight 188: ok 57 # molecular exact mass 188: ok 58 # molecular hydrogen-added formula 188: ok 59 # molecule + hydrogens weight 188: ok 60 # molecular exact mass after hydrogen addition 188: ok 61 # molecular formula 188: ok 62 # molecular weight 188: ok 63 # molecular exact mass 188: ok 64 # molecular hydrogen-added formula 188: ok 65 # molecule + hydrogens weight 188: ok 66 # molecular exact mass after hydrogen addition 188: ok 67 # molecular formula 188: ok 68 # molecular weight 188: ok 69 # molecular exact mass 188: ok 70 # molecular hydrogen-added formula 188: ok 71 # molecule + hydrogens weight 188: ok 72 # molecular exact mass after hydrogen addition 188: ok 73 # molecular formula 188: ok 74 # molecular weight 188: ok 75 # molecular exact mass 188: ok 76 # molecular hydrogen-added formula 188: ok 77 # molecule + hydrogens weight 188: ok 78 # molecular exact mass after hydrogen addition 188: ok 79 # molecular formula 188: ok 80 # molecular weight 188: ok 81 # molecular exact mass 188: ok 82 # molecular hydrogen-added formula 188: ok 83 # molecule + hydrogens weight 188: ok 84 # molecular exact mass after hydrogen addition 188: ok 85 # molecular formula 188: ok 86 # molecular weight 188: ok 87 # molecular exact mass 188: ok 88 # molecular hydrogen-added formula 188: ok 89 # molecule + hydrogens weight 188: ok 90 # molecular exact mass after hydrogen addition 188: ok 91 # molecular formula 188: ok 92 # molecular weight 188: ok 93 # molecular exact mass 188: ok 94 # molecular hydrogen-added formula 188: ok 95 # molecule + hydrogens weight 188: ok 96 # molecular exact mass after hydrogen addition 188: ok 97 # molecular formula 188: ok 98 # molecular weight 188: ok 99 # molecular exact mass 188: ok 100 # molecular hydrogen-added formula 188: ok 101 # molecule + hydrogens weight 188: ok 102 # molecular exact mass after hydrogen addition 188: ok 103 # molecular formula 188: ok 104 # molecular weight 188: ok 105 # molecular exact mass 188: ok 106 # molecular hydrogen-added formula 188: ok 107 # molecule + hydrogens weight 188: ok 108 # molecular exact mass after hydrogen addition 188: ok 109 # molecular formula 188: ok 110 # molecular weight 188: ok 111 # molecular exact mass 188: ok 112 # molecular hydrogen-added formula 188: ok 113 # molecule + hydrogens weight 188: ok 114 # molecular exact mass after hydrogen addition 188: ok 115 # molecular formula 188: ok 116 # molecular weight 188: ok 117 # molecular exact mass 188: ok 118 # molecular hydrogen-added formula 188: ok 119 # molecule + hydrogens weight 188: ok 120 # molecular exact mass after hydrogen addition 188: ok 121 # molecular formula 188: ok 122 # molecular weight 188: ok 123 # molecular exact mass 188: ok 124 # molecular hydrogen-added formula 188: ok 125 # molecule + hydrogens weight 188: ok 126 # molecular exact mass after hydrogen addition 188: ok 127 # molecular formula 188: ok 128 # molecular weight 188: ok 129 # molecular exact mass 188: ok 130 # molecular hydrogen-added formula 188: ok 131 # molecule + hydrogens weight 188: ok 132 # molecular exact mass after hydrogen addition 188: ok 133 # molecular formula 188: ok 134 # molecular weight 188: ok 135 # molecular exact mass 188: ok 136 # molecular hydrogen-added formula 188: ok 137 # molecule + hydrogens weight 188: ok 138 # molecular exact mass after hydrogen addition 188: ok 139 # molecular formula 188: ok 140 # molecular weight 188: ok 141 # molecular exact mass 188: ok 142 # molecular hydrogen-added formula 188: ok 143 # molecule + hydrogens weight 188: ok 144 # molecular exact mass after hydrogen addition 188: ok 145 # molecular formula 188: ok 146 # molecular weight 188: ok 147 # molecular exact mass 188: ok 148 # molecular hydrogen-added formula 188: ok 149 # molecule + hydrogens weight 188: ok 150 # molecular exact mass after hydrogen addition 188: ok 151 # molecular formula 188: ok 152 # molecular weight 188: ok 153 # molecular exact mass 188: ok 154 # molecular hydrogen-added formula 188: ok 155 # molecule + hydrogens weight 188: ok 156 # molecular exact mass after hydrogen addition 188: ok 157 # molecular formula 188: ok 158 # molecular weight 188: ok 159 # molecular exact mass 188: ok 160 # molecular hydrogen-added formula 188: ok 161 # molecule + hydrogens weight 188: ok 162 # molecular exact mass after hydrogen addition 188: ok 163 # molecular formula 188: ok 164 # molecular weight 188: ok 165 # molecular exact mass 188: ok 166 # molecular hydrogen-added formula 188: ok 167 # molecule + hydrogens weight 188: ok 168 # molecular exact mass after hydrogen addition 188: ok 169 # molecular formula 188: ok 170 # molecular weight 188: ok 171 # molecular exact mass 188: ok 172 # molecular hydrogen-added formula 188: ok 173 # molecule + hydrogens weight 188: ok 174 # molecular exact mass after hydrogen addition 188: ok 175 # molecular formula 188: ok 176 # molecular weight 188: ok 177 # molecular exact mass 188: ok 178 # molecular hydrogen-added formula 188: ok 179 # molecule + hydrogens weight 188: ok 180 # molecular exact mass after hydrogen addition 188: ok 181 # molecular formula 188: ok 182 # molecular weight 188: ok 183 # molecular exact mass 188: ok 184 # molecular hydrogen-added formula 188: ok 185 # molecule + hydrogens weight 188: ok 186 # molecular exact mass after hydrogen addition 188: ok 187 # molecular formula 188: ok 188 # molecular weight 188: ok 189 # molecular exact mass 188: ok 190 # molecular hydrogen-added formula 188: ok 191 # molecule + hydrogens weight 188: ok 192 # molecular exact mass after hydrogen addition 188: ok 193 # molecular formula 188: ok 194 # molecular weight 188: ok 195 # molecular exact mass 188: ok 196 # molecular hydrogen-added formula 188: ok 197 # molecule + hydrogens weight 188: ok 198 # molecular exact mass after hydrogen addition 188: ok 199 # molecular formula 188: ok 200 # molecular weight 188: ok 201 # molecular exact mass 188: ok 202 # molecular hydrogen-added formula 188: ok 203 # molecule + hydrogens weight 188: ok 204 # molecular exact mass after hydrogen addition 188: ok 205 # molecular formula 188: ok 206 # molecular weight 188: ok 207 # molecular exact mass 188: ok 208 # molecular hydrogen-added formula 188: ok 209 # molecule + hydrogens weight 188: ok 210 # molecular exact mass after hydrogen addition 188: ok 211 # molecular formula 188: ok 212 # molecular weight 188: ok 213 # molecular exact mass 188: ok 214 # molecular hydrogen-added formula 188: ok 215 # molecule + hydrogens weight 188: ok 216 # molecular exact mass after hydrogen addition 188: ok 217 # molecular formula 188: ok 218 # molecular weight 188: ok 219 # molecular exact mass 188: ok 220 # molecular hydrogen-added formula 188: ok 221 # molecule + hydrogens weight 188: ok 222 # molecular exact mass after hydrogen addition 188: ok 223 # molecular formula 188: ok 224 # molecular weight 188: ok 225 # molecular exact mass 188: ok 226 # molecular hydrogen-added formula 188: ok 227 # molecule + hydrogens weight 188: ok 228 # molecular exact mass after hydrogen addition 188: ok 229 # molecular formula 188: ok 230 # molecular weight 188: ok 231 # molecular exact mass 188: ok 232 # molecular hydrogen-added formula 188: ok 233 # molecule + hydrogens weight 188: ok 234 # molecular exact mass after hydrogen addition 188: ok 235 # molecular formula 188: ok 236 # molecular weight 188: ok 237 # molecular exact mass 188: ok 238 # molecular hydrogen-added formula 188: ok 239 # molecule + hydrogens weight 188: ok 240 # molecular exact mass after hydrogen addition 188: ok 241 # molecular formula 188: ok 242 # molecular weight 188: ok 243 # molecular exact mass 188: ok 244 # molecular hydrogen-added formula 188: ok 245 # molecule + hydrogens weight 188: ok 246 # molecular exact mass after hydrogen addition 188: ok 247 # molecular formula 188: ok 248 # molecular weight 188: ok 249 # molecular exact mass 188: ok 250 # molecular hydrogen-added formula 188: ok 251 # molecule + hydrogens weight 188: ok 252 # 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molecular exact mass after hydrogen addition 188: ok 1003 # molecular formula 188: ok 1004 # molecular weight 188: ok 1005 # molecular exact mass 188: ok 1006 # molecular hydrogen-added formula 188: ok 1007 # molecule + hydrogens weight 188: ok 1008 # molecular exact mass after hydrogen addition 188: ok 1009 # molecular formula 188: ok 1010 # molecular weight 188: ok 1011 # molecular exact mass 188: ok 1012 # molecular hydrogen-added formula 188: ok 1013 # molecule + hydrogens weight 188: ok 1014 # molecular exact mass after hydrogen addition 188: ok 1015 # molecular formula 188: ok 1016 # molecular weight 188: ok 1017 # molecular exact mass 188: ok 1018 # molecular hydrogen-added formula 188: ok 1019 # molecule + hydrogens weight 188: ok 1020 # molecular exact mass after hydrogen addition 188: ok 1021 # molecular formula 188: ok 1022 # molecular weight 188: ok 1023 # molecular exact mass 188: ok 1024 # molecular hydrogen-added formula 188: ok 1025 # molecule + hydrogens weight 188: ok 1026 # 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molecular exact mass after hydrogen addition 188: ok 1051 # molecular formula 188: ok 1052 # molecular weight 188: ok 1053 # molecular exact mass 188: ok 1054 # molecular hydrogen-added formula 188: ok 1055 # molecule + hydrogens weight 188: ok 1056 # molecular exact mass after hydrogen addition 188: ok 1057 # molecular formula 188: ok 1058 # molecular weight 188: ok 1059 # molecular exact mass 188: ok 1060 # molecular hydrogen-added formula 188: ok 1061 # molecule + hydrogens weight 188: ok 1062 # molecular exact mass after hydrogen addition 188: ok 1063 # molecular formula 188: ok 1064 # molecular weight 188: ok 1065 # molecular exact mass 188: ok 1066 # molecular hydrogen-added formula 188: ok 1067 # molecule + hydrogens weight 188: ok 1068 # molecular exact mass after hydrogen addition 188: ok 1069 # molecular formula 188: ok 1070 # molecular weight 188: ok 1071 # molecular exact mass 188: ok 1072 # molecular hydrogen-added formula 188: ok 1073 # molecule + hydrogens weight 188: ok 1074 # molecular exact mass after hydrogen addition 188: ok 1075 # molecular formula 188: ok 1076 # molecular weight 188: ok 1077 # molecular exact mass 188: ok 1078 # molecular hydrogen-added formula 188: ok 1079 # molecule + hydrogens weight 188: ok 1080 # molecular exact mass after hydrogen addition 188: ok 1081 # molecular formula 188: ok 1082 # molecular weight 188: ok 1083 # molecular exact mass 188: ok 1084 # molecular hydrogen-added formula 188: ok 1085 # molecule + hydrogens weight 188: ok 1086 # molecular exact mass after hydrogen addition 188: ok 1087 # molecular formula 188: ok 1088 # molecular weight 188: ok 1089 # molecular exact mass 188: ok 1090 # molecular hydrogen-added formula 188: ok 1091 # molecule + hydrogens weight 188: ok 1092 # molecular exact mass after hydrogen addition 188: ok 1093 # molecular formula 188: ok 1094 # molecular weight 188: ok 1095 # molecular exact mass 188: ok 1096 # molecular hydrogen-added formula 188: ok 1097 # molecule + hydrogens weight 188: ok 1098 # molecular exact mass after hydrogen addition 188: ok 1099 # molecular formula 188: ok 1100 # molecular weight 188: ok 1101 # molecular exact mass 188: ok 1102 # molecular hydrogen-added formula 188: ok 1103 # molecule + hydrogens weight 188: ok 1104 # molecular exact mass after hydrogen addition 188: ok 1105 # molecular formula 188: ok 1106 # molecular weight 188: ok 1107 # molecular exact mass 188: ok 1108 # molecular hydrogen-added formula 188: ok 1109 # molecule + hydrogens weight 188: ok 1110 # molecular exact mass after hydrogen addition 188: ok 1111 # molecular formula 188: ok 1112 # molecular weight 188: ok 1113 # molecular exact mass 188: ok 1114 # molecular hydrogen-added formula 188: ok 1115 # molecule + hydrogens weight 188: ok 1116 # molecular exact mass after hydrogen addition 188: ok 1117 # molecular formula 188: ok 1118 # molecular weight 188: ok 1119 # molecular exact mass 188: ok 1120 # molecular hydrogen-added formula 188: ok 1121 # molecule + hydrogens weight 188: ok 1122 # molecular exact mass after hydrogen addition 188: ok 1123 # molecular formula 188: ok 1124 # molecular weight 188: ok 1125 # molecular exact mass 188: ok 1126 # molecular hydrogen-added formula 188: ok 1127 # molecule + hydrogens weight 188: ok 1128 # molecular exact mass after hydrogen addition 188: ok 1129 # molecular formula 188: ok 1130 # molecular weight 188: ok 1131 # molecular exact mass 188: ok 1132 # molecular hydrogen-added formula 188: ok 1133 # molecule + hydrogens weight 188: ok 1134 # molecular exact mass after hydrogen addition 188: ok 1135 # molecular formula 188: ok 1136 # molecular weight 188: ok 1137 # molecular exact mass 188: ok 1138 # molecular hydrogen-added formula 188: ok 1139 # molecule + hydrogens weight 188: ok 1140 # molecular exact mass after hydrogen addition 188: ok 1141 # molecular formula 188: ok 1142 # molecular weight 188: ok 1143 # molecular exact mass 188: ok 1144 # molecular hydrogen-added formula 188: ok 1145 # molecule + hydrogens weight 188: ok 1146 # molecular exact mass after hydrogen addition 188: ok 1147 # molecular formula 188: ok 1148 # molecular weight 188: ok 1149 # molecular exact mass 188: ok 1150 # molecular hydrogen-added formula 188: ok 1151 # molecule + hydrogens weight 188: ok 1152 # molecular exact mass after hydrogen addition 188: ok 1153 # molecular formula 188: ok 1154 # molecular weight 188: ok 1155 # molecular exact mass 188: ok 1156 # molecular hydrogen-added formula 188: ok 1157 # molecule + hydrogens weight 188: ok 1158 # molecular exact mass after hydrogen addition 188: ok 1159 # molecular formula 188: ok 1160 # molecular weight 188: ok 1161 # molecular exact mass 188: ok 1162 # molecular hydrogen-added formula 188: ok 1163 # molecule + hydrogens weight 188: ok 1164 # molecular exact mass after hydrogen addition 188: ok 1165 # molecular formula 188: ok 1166 # molecular weight 188: ok 1167 # molecular exact mass 188: ok 1168 # molecular hydrogen-added formula 188: ok 1169 # molecule + hydrogens weight 188: ok 1170 # molecular exact mass after hydrogen addition 188: ok 1171 # molecular formula 188: ok 1172 # molecular weight 188: ok 1173 # molecular exact mass 188: ok 1174 # molecular hydrogen-added formula 188: ok 1175 # molecule + hydrogens weight 188: ok 1176 # molecular exact mass after hydrogen addition 188: ok 1177 # molecular formula 188: ok 1178 # molecular weight 188: ok 1179 # molecular exact mass 188: ok 1180 # molecular hydrogen-added formula 188: ok 1181 # molecule + hydrogens weight 188: ok 1182 # molecular exact mass after hydrogen addition 188: ok 1183 # molecular formula 188: ok 1184 # molecular weight 188: ok 1185 # molecular exact mass 188: ok 1186 # molecular hydrogen-added formula 188: ok 1187 # molecule + hydrogens weight 188: ok 1188 # molecular exact mass after hydrogen addition 188: ok 1189 # molecular formula 188: ok 1190 # molecular weight 188: ok 1191 # molecular exact mass 188: ok 1192 # molecular hydrogen-added formula 188: ok 1193 # molecule + hydrogens weight 188: ok 1194 # molecular exact mass after hydrogen addition 188: ok 1195 # molecular formula 188: ok 1196 # molecular weight 188: ok 1197 # molecular exact mass 188: ok 1198 # molecular hydrogen-added formula 188: ok 1199 # molecule + hydrogens weight 188: ok 1200 # molecular exact mass after hydrogen addition 188: ok 1201 # molecular formula 188: ok 1202 # molecular weight 188: ok 1203 # molecular exact mass 188: ok 1204 # molecular hydrogen-added formula 188: ok 1205 # molecule + hydrogens weight 188: ok 1206 # molecular exact mass after hydrogen addition 188: ok 1207 # molecular formula 188: ok 1208 # molecular weight 188: ok 1209 # molecular exact mass 188: ok 1210 # molecular hydrogen-added formula 188: ok 1211 # molecule + hydrogens weight 188: ok 1212 # molecular exact mass after hydrogen addition 188: ok 1213 # molecular formula 188: ok 1214 # molecular weight 188: ok 1215 # molecular exact mass 188: ok 1216 # molecular hydrogen-added formula 188: ok 1217 # molecule + hydrogens weight 188: ok 1218 # molecular exact mass after hydrogen addition 188: ok 1219 # molecular formula 188: ok 1220 # molecular weight 188: ok 1221 # molecular exact mass 188: ok 1222 # molecular hydrogen-added formula 188: ok 1223 # molecule + hydrogens weight 188: ok 1224 # molecular exact mass after hydrogen addition 188: ok 1225 # molecular formula 188: ok 1226 # molecular weight 188: ok 1227 # molecular exact mass 188: ok 1228 # molecular hydrogen-added formula 188: ok 1229 # molecule + hydrogens weight 188: ok 1230 # molecular exact mass after hydrogen addition 188: ok 1231 # molecular formula 188: ok 1232 # molecular weight 188: ok 1233 # molecular exact mass 188: ok 1234 # molecular hydrogen-added formula 188: ok 1235 # molecule + hydrogens weight 188: ok 1236 # molecular exact mass after hydrogen addition 188: ok 1237 # molecular formula 188: ok 1238 # molecular weight 188: ok 1239 # molecular exact mass 188: ok 1240 # molecular hydrogen-added formula 188: ok 1241 # molecule + hydrogens weight 188: ok 1242 # molecular exact mass after hydrogen addition 188: ok 1243 # molecular formula 188: ok 1244 # molecular weight 188: ok 1245 # molecular exact mass 188: ok 1246 # molecular hydrogen-added formula 188: ok 1247 # molecule + hydrogens weight 188: ok 1248 # molecular exact mass after hydrogen addition 188: ok 1249 # molecular formula 188: ok 1250 # molecular weight 188: ok 1251 # molecular exact mass 188: ok 1252 # molecular hydrogen-added formula 188: ok 1253 # molecule + hydrogens weight 188: ok 1254 # molecular exact mass after hydrogen addition 188: ok 1255 # molecular formula 188: ok 1256 # molecular weight 188: ok 1257 # molecular exact mass 188: ok 1258 # molecular hydrogen-added formula 188: ok 1259 # molecule + hydrogens weight 188: ok 1260 # molecular exact mass after hydrogen addition 188: ok 1261 # molecular formula 188: ok 1262 # molecular weight 188: ok 1263 # molecular exact mass 188: ok 1264 # molecular hydrogen-added formula 188: ok 1265 # molecule + hydrogens weight 188: ok 1266 # molecular exact mass after hydrogen addition 188: ok 1267 # molecular formula 188: ok 1268 # molecular weight 188: ok 1269 # molecular exact mass 188: ok 1270 # molecular hydrogen-added formula 188: ok 1271 # molecule + hydrogens weight 188: ok 1272 # molecular exact mass after hydrogen addition 188: ok 1273 # molecular formula 188: ok 1274 # molecular weight 188: ok 1275 # molecular exact mass 188: ok 1276 # molecular hydrogen-added formula 188: ok 1277 # molecule + hydrogens weight 188: ok 1278 # molecular exact mass after hydrogen addition 188: ok 1279 # molecular formula 188: ok 1280 # molecular weight 188: ok 1281 # molecular exact mass 188: ok 1282 # molecular hydrogen-added formula 188: ok 1283 # molecule + hydrogens weight 188: ok 1284 # molecular exact mass after hydrogen addition 188: ok 1285 # molecular formula 188: ok 1286 # molecular weight 188: ok 1287 # molecular exact mass 188: ok 1288 # molecular hydrogen-added formula 188: ok 1289 # molecule + hydrogens weight 188: ok 1290 # molecular exact mass after hydrogen addition 188: ok 1291 # molecular formula 188: ok 1292 # molecular weight 188: ok 1293 # molecular exact mass 188: ok 1294 # molecular hydrogen-added formula 188: ok 1295 # molecule + hydrogens weight 188: ok 1296 # molecular exact mass after hydrogen addition 188: ok 1297 # molecular formula 188: ok 1298 # molecular weight 188: ok 1299 # molecular exact mass 188: ok 1300 # molecular hydrogen-added formula 188: ok 1301 # molecule + hydrogens weight 188: ok 1302 # molecular exact mass after hydrogen addition 188: ok 1303 # molecular formula 188: ok 1304 # molecular weight 188: ok 1305 # molecular exact mass 188: ok 1306 # molecular hydrogen-added formula 188: ok 1307 # molecule + hydrogens weight 188: ok 1308 # molecular exact mass after hydrogen addition 188: ok 1309 # molecular formula 188: ok 1310 # molecular weight 188: ok 1311 # molecular exact mass 188: ok 1312 # molecular hydrogen-added formula 188: ok 1313 # molecule + hydrogens weight 188: ok 1314 # molecular exact mass after hydrogen addition 188: ok 1315 # molecular formula 188: ok 1316 # molecular weight 188: ok 1317 # molecular exact mass 188: ok 1318 # molecular hydrogen-added formula 188: ok 1319 # molecule + hydrogens weight 188: ok 1320 # molecular exact mass after hydrogen addition 188: ok 1321 # molecular formula 188: ok 1322 # molecular weight 188: ok 1323 # molecular exact mass 188: ok 1324 # molecular hydrogen-added formula 188: ok 1325 # molecule + hydrogens weight 188: ok 1326 # molecular exact mass after hydrogen addition 188: ok 1327 # molecular formula 188: ok 1328 # molecular weight 188: ok 1329 # molecular exact mass 188: ok 1330 # molecular hydrogen-added formula 188: ok 1331 # molecule + hydrogens weight 188: ok 1332 # molecular exact mass after hydrogen addition 188: ok 1333 # molecular formula 188: ok 1334 # molecular weight 188: ok 1335 # molecular exact mass 188: ok 1336 # molecular hydrogen-added formula 188: ok 1337 # molecule + hydrogens weight 188: ok 1338 # molecular exact mass after hydrogen addition 188: ok 1339 # molecular formula 188: ok 1340 # molecular weight 188: ok 1341 # molecular exact mass 188: ok 1342 # molecular hydrogen-added formula 188: ok 1343 # molecule + hydrogens weight 188: ok 1344 # molecular exact mass after hydrogen addition 188: ok 1345 # molecular formula 188: ok 1346 # molecular weight 188: ok 1347 # molecular exact mass 188: ok 1348 # molecular hydrogen-added formula 188: ok 1349 # molecule + hydrogens weight 188: ok 1350 # molecular exact mass after hydrogen addition 188: ok 1351 # molecular formula 188: ok 1352 # molecular weight 188: ok 1353 # molecular exact mass 188: ok 1354 # molecular hydrogen-added formula 188: ok 1355 # molecule + hydrogens weight 188: ok 1356 # molecular exact mass after hydrogen addition 188: ok 1357 # molecular formula 188: ok 1358 # molecular weight 188: ok 1359 # molecular exact mass 188: ok 1360 # molecular hydrogen-added formula 188: ok 1361 # molecule + hydrogens weight 188: ok 1362 # molecular exact mass after hydrogen addition 188: ok 1363 # molecular formula 188: ok 1364 # molecular weight 188: ok 1365 # molecular exact mass 188: ok 1366 # molecular hydrogen-added formula 188: ok 1367 # molecule + hydrogens weight 188: ok 1368 # molecular exact mass after hydrogen addition 188: ok 1369 # molecular formula 188: ok 1370 # molecular weight 188: ok 1371 # molecular exact mass 188: ok 1372 # molecular hydrogen-added formula 188: ok 1373 # molecule + hydrogens weight 188: ok 1374 # molecular exact mass after hydrogen addition 188: ok 1375 # molecular formula 188: ok 1376 # molecular weight 188: ok 1377 # molecular exact mass 188: ok 1378 # molecular hydrogen-added formula 188: ok 1379 # molecule + hydrogens weight 188: ok 1380 # molecular exact mass after hydrogen addition 188: ok 1381 # molecular formula 188: ok 1382 # molecular weight 188: ok 1383 # molecular exact mass 188: ok 1384 # molecular hydrogen-added formula 188: ok 1385 # molecule + hydrogens weight 188: ok 1386 # molecular exact mass after hydrogen addition 188: ok 1387 # molecular formula 188: ok 1388 # molecular weight 188: ok 1389 # molecular exact mass 188: ok 1390 # molecular hydrogen-added formula 188: ok 1391 # molecule + hydrogens weight 188: ok 1392 # molecular exact mass after hydrogen addition 188: ok 1393 # molecular formula 188: ok 1394 # molecular weight 188: ok 1395 # molecular exact mass 188: ok 1396 # molecular hydrogen-added formula 188: ok 1397 # molecule + hydrogens weight 188: ok 1398 # molecular exact mass after hydrogen addition 188: ok 1399 # molecular formula 188: ok 1400 # molecular weight 188: ok 1401 # molecular exact mass 188: ok 1402 # molecular hydrogen-added formula 188: ok 1403 # molecule + hydrogens weight 188: ok 1404 # molecular exact mass after hydrogen addition 188: ok 1405 # molecular formula 188: ok 1406 # molecular weight 188: ok 1407 # molecular exact mass 188: ok 1408 # molecular hydrogen-added formula 188: ok 1409 # molecule + hydrogens weight 188: ok 1410 # molecular exact mass after hydrogen addition 188: ok 1411 # molecular formula 188: ok 1412 # molecular weight 188: ok 1413 # molecular exact mass 188: ok 1414 # molecular hydrogen-added formula 188: ok 1415 # molecule + hydrogens weight 188: ok 1416 # molecular exact mass after hydrogen addition 188: ok 1417 # molecular formula 188: ok 1418 # molecular weight 188: ok 1419 # molecular exact mass 188: ok 1420 # molecular hydrogen-added formula 188: ok 1421 # molecule + hydrogens weight 188: ok 1422 # molecular exact mass after hydrogen addition 188: ok 1423 # molecular formula 188: ok 1424 # molecular weight 188: ok 1425 # molecular exact mass 188: ok 1426 # molecular hydrogen-added formula 188: ok 1427 # molecule + hydrogens weight 188: ok 1428 # molecular exact mass after hydrogen addition 188: ok 1429 # molecular formula 188: ok 1430 # molecular weight 188: ok 1431 # molecular exact mass 188: ok 1432 # molecular hydrogen-added formula 188: ok 1433 # molecule + hydrogens weight 188: ok 1434 # molecular exact mass after hydrogen addition 188: ok 1435 # molecular formula 188: ok 1436 # molecular weight 188: ok 1437 # molecular exact mass 188: ok 1438 # molecular hydrogen-added formula 188: ok 1439 # molecule + hydrogens weight 188: ok 1440 # molecular exact mass after hydrogen addition 188: ok 1441 # molecular formula 188: ok 1442 # molecular weight 188: ok 1443 # molecular exact mass 188: ok 1444 # molecular hydrogen-added formula 188: ok 1445 # molecule + hydrogens weight 188: ok 1446 # molecular exact mass after hydrogen addition 188: ok 1447 # molecular formula 188: ok 1448 # molecular weight 188: ok 1449 # molecular exact mass 188: ok 1450 # molecular hydrogen-added formula 188: ok 1451 # molecule + hydrogens weight 188: ok 1452 # molecular exact mass after hydrogen addition 188: ok 1453 # molecular formula 188: ok 1454 # molecular weight 188: ok 1455 # molecular exact mass 188: ok 1456 # molecular hydrogen-added formula 188: ok 1457 # molecule + hydrogens weight 188: ok 1458 # molecular exact mass after hydrogen addition 188: ok 1459 # molecular formula 188: ok 1460 # molecular weight 188: ok 1461 # molecular exact mass 188: ok 1462 # molecular hydrogen-added formula 188: ok 1463 # molecule + hydrogens weight 188: ok 1464 # molecular exact mass after hydrogen addition 188: ok 1465 # molecular formula 188: ok 1466 # molecular weight 188: ok 1467 # molecular exact mass 188: ok 1468 # molecular hydrogen-added formula 188: ok 1469 # molecule + hydrogens weight 188: ok 1470 # molecular exact mass after hydrogen addition 188: ok 1471 # molecular formula 188: ok 1472 # molecular weight 188: ok 1473 # molecular exact mass 188: ok 1474 # molecular hydrogen-added formula 188: ok 1475 # molecule + hydrogens weight 188: ok 1476 # molecular exact mass after hydrogen addition 188: ok 1477 # molecular formula 188: ok 1478 # molecular weight 188: ok 1479 # molecular exact mass 188: ok 1480 # molecular hydrogen-added formula 188: ok 1481 # molecule + hydrogens weight 188: ok 1482 # molecular exact mass after hydrogen addition 188: ok 1483 # molecular formula 188: ok 1484 # molecular weight 188: ok 1485 # molecular exact mass 188: ok 1486 # molecular hydrogen-added formula 188: ok 1487 # molecule + hydrogens weight 188: ok 1488 # molecular exact mass after hydrogen addition 188: ok 1489 # molecular formula 188: ok 1490 # molecular weight 188: ok 1491 # molecular exact mass 188: ok 1492 # molecular hydrogen-added formula 188: ok 1493 # molecule + hydrogens weight 188: ok 1494 # molecular exact mass after hydrogen addition 188: ok 1495 # molecular formula 188: ok 1496 # molecular weight 188: ok 1497 # molecular exact mass 188: ok 1498 # molecular hydrogen-added formula 188: ok 1499 # molecule + hydrogens weight 188: ok 1500 # molecular exact mass after hydrogen addition 188: ok 1501 # molecular formula 188: ok 1502 # molecular weight 188: ok 1503 # molecular exact mass 188: ok 1504 # molecular hydrogen-added formula 188: ok 1505 # molecule + hydrogens weight 188: ok 1506 # molecular exact mass after hydrogen addition 188: ok 1507 # molecular formula 188: ok 1508 # molecular weight 188: ok 1509 # molecular exact mass 188: ok 1510 # molecular hydrogen-added formula 188: ok 1511 # molecule + hydrogens weight 188: ok 1512 # molecular exact mass after hydrogen addition 188: ok 1513 # molecular formula 188: ok 1514 # molecular weight 188: ok 1515 # molecular exact mass 188: ok 1516 # molecular hydrogen-added formula 188: ok 1517 # molecule + hydrogens weight 188: ok 1518 # molecular exact mass after hydrogen addition 188: ok 1519 # molecular formula 188: ok 1520 # molecular weight 188: ok 1521 # molecular exact mass 188: ok 1522 # molecular hydrogen-added formula 188: ok 1523 # molecule + hydrogens weight 188: ok 1524 # molecular exact mass after hydrogen addition 188: ok 1525 # molecular formula 188: ok 1526 # molecular weight 188: ok 1527 # molecular exact mass 188: ok 1528 # molecular hydrogen-added formula 188: ok 1529 # molecule + hydrogens weight 188: ok 1530 # molecular exact mass after hydrogen addition 188: ok 1531 # molecular formula 188: ok 1532 # molecular weight 188: ok 1533 # molecular exact mass 188: ok 1534 # molecular hydrogen-added formula 188: ok 1535 # molecule + hydrogens weight 188: ok 1536 # molecular exact mass after hydrogen addition 188: ok 1537 # molecular formula 188: ok 1538 # molecular weight 188: ok 1539 # molecular exact mass 188: ok 1540 # molecular hydrogen-added formula 188: ok 1541 # molecule + hydrogens weight 188: ok 1542 # molecular exact mass after hydrogen addition 188: ok 1543 # molecular formula 188: ok 1544 # molecular weight 188: ok 1545 # molecular exact mass 188: ok 1546 # molecular hydrogen-added formula 188: ok 1547 # molecule + hydrogens weight 188: ok 1548 # molecular exact mass after hydrogen addition 188: ok 1549 # molecular formula 188: ok 1550 # molecular weight 188: ok 1551 # molecular exact mass 188: ok 1552 # molecular hydrogen-added formula 188: ok 1553 # molecule + hydrogens weight 188: ok 1554 # molecular exact mass after hydrogen addition 188: ok 1555 # molecular formula 188: ok 1556 # molecular weight 188: ok 1557 # molecular exact mass 188: ok 1558 # molecular hydrogen-added formula 188: ok 1559 # molecule + hydrogens weight 188: ok 1560 # molecular exact mass after hydrogen addition 188: ok 1561 # molecular formula 188: ok 1562 # molecular weight 188: ok 1563 # molecular exact mass 188: ok 1564 # molecular hydrogen-added formula 188: ok 1565 # molecule + hydrogens weight 188: ok 1566 # molecular exact mass after hydrogen addition 188: ok 1567 # molecular formula 188: ok 1568 # molecular weight 188: ok 1569 # molecular exact mass 188: ok 1570 # molecular hydrogen-added formula 188: ok 1571 # molecule + hydrogens weight 188: ok 1572 # molecular exact mass after hydrogen addition 188: ok 1573 # molecular formula 188: ok 1574 # molecular weight 188: ok 1575 # molecular exact mass 188: ok 1576 # molecular hydrogen-added formula 188: ok 1577 # molecule + hydrogens weight 188: ok 1578 # molecular exact mass after hydrogen addition 188: ok 1579 # molecular formula 188: ok 1580 # molecular weight 188: ok 1581 # molecular exact mass 188: ok 1582 # molecular hydrogen-added formula 188: ok 1583 # molecule + hydrogens weight 188: ok 1584 # molecular exact mass after hydrogen addition 188: ok 1585 # molecular formula 188: ok 1586 # molecular weight 188: ok 1587 # molecular exact mass 188: ok 1588 # molecular hydrogen-added formula 188: ok 1589 # molecule + hydrogens weight 188: ok 1590 # molecular exact mass after hydrogen addition 188: ok 1591 # molecular formula 188: ok 1592 # molecular weight 188: ok 1593 # molecular exact mass 188: ok 1594 # molecular hydrogen-added formula 188: ok 1595 # molecule + hydrogens weight 188: ok 1596 # molecular exact mass after hydrogen addition 188: ok 1597 # molecular formula 188: ok 1598 # molecular weight 188: ok 1599 # molecular exact mass 188: ok 1600 # molecular hydrogen-added formula 188: ok 1601 # molecule + hydrogens weight 188: ok 1602 # molecular exact mass after hydrogen addition 188: ok 1603 # molecular formula 188: ok 1604 # molecular weight 188: ok 1605 # molecular exact mass 188: ok 1606 # molecular hydrogen-added formula 188: ok 1607 # molecule + hydrogens weight 188: ok 1608 # molecular exact mass after hydrogen addition 188: ok 1609 # molecular formula 188: ok 1610 # molecular weight 188: ok 1611 # molecular exact mass 188: ok 1612 # molecular hydrogen-added formula 188: ok 1613 # molecule + hydrogens weight 188: ok 1614 # molecular exact mass after hydrogen addition 188: ok 1615 # molecular formula 188: ok 1616 # molecular weight 188: ok 1617 # molecular exact mass 188: ok 1618 # molecular hydrogen-added formula 188: ok 1619 # molecule + hydrogens weight 188: ok 1620 # molecular exact mass after hydrogen addition 188: ok 1621 # molecular formula 188: ok 1622 # molecular weight 188: ok 1623 # molecular exact mass 188: ok 1624 # molecular hydrogen-added formula 188: ok 1625 # molecule + hydrogens weight 188: ok 1626 # molecular exact mass after hydrogen addition 188: ok 1627 # molecular formula 188: ok 1628 # molecular weight 188: ok 1629 # molecular exact mass 188: ok 1630 # molecular hydrogen-added formula 188: ok 1631 # molecule + hydrogens weight 188: ok 1632 # molecular exact mass after hydrogen addition 188: 1..1632 189: # Unit tests for z-matrix conversion 189: 1..2 189: ok 1 189: ok 2 152/229 Test #100: test_shuffle_1 ................... Passed 0.63 sec 153/229 Test #101: test_shuffle_2 ................... Passed 0.62 sec 154/229 Test #108: test_spectrophore_1 .............. Passed 0.57 sec 155/229 Test #152: test_tautomer_25 ................. Passed 0.33 sec 156/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.30 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 157/229 Test #155: test_tautomer_28 ................. Passed 0.30 sec 158/229 Test #165: test_maereader_1 ................. Passed 0.25 sec 159/229 Test #166: test_maereader_2 ................. Passed 0.25 sec 160/229 Test #167: test_aromatest_1 ................. Passed 0.23 sec 161/229 Test #168: test_atom_1 ...................... Passed 0.22 sec 162/229 Test #169: test_atom_2 ...................... Passed 0.21 sec 163/229 Test #170: test_atom_3 ...................... Passed 0.21 sec 164/229 Test #171: test_atom_4 ...................... Passed 0.21 sec 165/229 Test #172: test_bond_1 ...................... Passed 0.20 sec 166/229 Test #176: test_datatest_1 .................. Passed 0.19 sec 167/229 Test #184: test_ffmmff94_6 .................. Passed 0.14 sec 168/229 Test #189: test_internalcoord_1 ............. Passed 0.11 sec test 191 Start 191: test_invalidsmiles_1 191: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmiles" "1" 191: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 191: Environment variables: 191: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 191: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 191: Test timeout computed to be: 1500 test 192 Start 192: test_iterators_1 192: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "iterators" "1" 192: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 192: Environment variables: 192: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 192: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 192: Test timeout computed to be: 1500 test 193 Start 193: test_logp_psa_1 193: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "logp_psa" "1" 193: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 193: Environment variables: 193: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 193: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 193: Test timeout computed to be: 1500 test 194 Start 194: test_math_1 194: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "1" 194: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 194: Environment variables: 194: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 194: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 194: Test timeout computed to be: 1500 test 195 Start 195: test_math_2 195: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "2" 195: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 195: Environment variables: 195: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 195: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 195: Test timeout computed to be: 1500 test 196 Start 196: test_math_3 196: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" 196: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 196: Environment variables: 196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 196: Test timeout computed to be: 1500 test 197 Start 197: test_math_4 197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" 197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 197: Environment variables: 197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 197: Test timeout computed to be: 1500 test 198 Start 198: test_mol_1 198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" 198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 198: Environment variables: 198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 198: Test timeout computed to be: 1500 test 199 Start 199: test_pdbreadfile_1 199: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" 199: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 199: Environment variables: 199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 199: Test timeout computed to be: 1500 test 200 Start 200: test_pdbreadfile_2 200: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" 200: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 200: Environment variables: 200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 200: Test timeout computed to be: 1500 test 201 Start 201: test_pdbreadfile_3 201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" 201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 201: Environment variables: 201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 201: Test timeout computed to be: 1500 test 202 Start 202: test_pdbreadfile_4 202: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" 202: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 202: Environment variables: 202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 202: Test timeout computed to be: 1500 test 203 Start 203: test_phmodel_1 203: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" 203: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 203: Environment variables: 203: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 203: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 203: Test timeout computed to be: 1500 test 204 Start 204: test_residue_1 204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" 204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 204: Environment variables: 204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 204: Test timeout computed to be: 1500 test 205 Start 205: test_ringtest_1 205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" 205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 205: Environment variables: 205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 205: Test timeout computed to be: 1500 test 206 Start 206: test_smartstest_1 206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" 206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 206: Environment variables: 206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 206: Test timeout computed to be: 1500 test 207 Start 207: test_smartsparse_1 207: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" 207: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 207: Environment variables: 207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 207: Test timeout computed to be: 1500 test 208 Start 208: test_smilesmatch_1 208: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" 208: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 208: Environment variables: 208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 208: Test timeout computed to be: 1500 test 209 Start 209: test_unitcell_1 209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" 209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 209: Environment variables: 209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 209: Test timeout computed to be: 1500 test 210 Start 210: test_cmlreadfile_1 210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" 210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 210: Environment variables: 210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 210: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1e_nde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1h_ch1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1m_a3m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n20_3ag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n22_7a8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n23_2bn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n24_bp2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2b_apc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2i_paj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2j_paf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2v_bdi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n38_u3h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n46_pfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4g_pyz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4p_grg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4q_mgm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5j_tyd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5m_gmn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5r_prm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5x_tei.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n69_peh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n6b_dmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7i_ly1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7j_idi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n95_fth.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_fti.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_hfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nax_ih5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nb6_utp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nbe_mlt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nc1_mth.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nco_chr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ncr_w11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nd5_2bf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nde_mon.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndv_fr0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndw_fr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndy_fr3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndz_fr5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfq_aoi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfu_rrp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfw_rrr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfx_rdr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfy_rtr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nh3_car.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_hda.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_pgs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhu_153.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhv_154.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhx_ftb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ni1_2c5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nis_ntc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nj5_p5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nje_dcm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl4_ftl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl9_989.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nm6_l86.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmk_sfm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmq_160.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nms_161.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmu_mtt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmx_fdm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmz_nym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nn3_2dt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nnk_ce2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1no6_794.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1now_ifg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1npv_l27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nq7_arl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqa_g3h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqv_lmz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqw_5yl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqx_rlp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nrl_srl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nsg_rad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nt1_t76.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nup_nmn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nuq_nxx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nvs_ucm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwg_bgn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwl_964.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nx8_n7p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nxy_sm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nym_cxb.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q66_kmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6j_335.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6k_tco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6m_p27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6n_p90.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6p_213.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6q_lxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6r_lx1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6s_214.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7a_opb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7g_nho.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q91_dpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q92_drm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q9d_oi1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qax_hmg.sdf 173: ok 224 # number of heavy atoms match 173: ok 225 # number of heavy atoms match 173: ok 226 # number of heavy atoms match 173: ok 227 # number of heavy atoms match 173: ok 228 # number of heavy atoms match 173: ok 229 # number of heavy atoms match 173: ok 230 # number of heavy atoms match 173: ok 231 # number of heavy atoms match 173: ok 232 # number of heavy atoms match 173: ok 233 # number of heavy atoms match 173: ok 234 # number of heavy atoms match 173: ok 235 # number of heavy atoms match 173: ok 236 # number of heavy atoms match 173: ok 237 # number of heavy atoms match 173: ok 238 # number of heavy atoms match 173: ok 239 # number of heavy atoms match 173: ok 240 # number of heavy atoms match 173: ok 241 # number of heavy atoms match 173: ok 242 # number of heavy atoms match 173: ok 243 # number of heavy atoms match 173: ok 244 # number of heavy atoms match 173: ok 245 # number of heavy atoms match 173: ok 246 # number of heavy atoms match 173: ok 247 # number of heavy atoms match 173: ok 248 # number of heavy atoms match 173: ok 249 # number of heavy atoms match 173: ok 250 # number of heavy atoms match 173: ok 251 # number of heavy atoms match 173: ok 252 # number of heavy atoms match 173: ok 253 # number of heavy atoms match 173: ok 254 # number of heavy atoms match 173: ok 255 # number of heavy atoms match 173: ok 256 # number of heavy atoms match 173: ok 257 # number of heavy atoms match 173: ok 258 # number of heavy atoms match 173: ok 259 # number of heavy atoms match 173: ok 260 # number of heavy atoms match 173: ok 261 # number of heavy atoms match 173: ok 262 # number of heavy atoms match 173: ok 263 # number of heavy atoms match 173: ok 264 # number of heavy atoms match 173: ok 265 # number of heavy atoms match 173: ok 266 # number of heavy atoms match 173: ok 267 # number of heavy atoms match 173: ok 268 # number of heavy atoms match 173: ok 269 # number of heavy atoms match 173: ok 270 # number of heavy atoms match 173: ok 271 # number of heavy atoms match 173: ok 272 # number of heavy atoms match 173: ok 273 # number of heavy atoms match 173: ok 274 # number of heavy atoms match 173: ok 275 # number of heavy atoms match 173: ok 276 # number of heavy atoms match 173: ok 277 # number of heavy atoms match 173: ok 278 # number of heavy atoms match 173: ok 279 # number of heavy atoms match 173: ok 280 # number of heavy atoms match 173: ok 281 # number of heavy atoms match 173: ok 282 # number of heavy atoms match 173: ok 283 # number of heavy atoms match 173: ok 284 # number of heavy atoms match 173: ok 285 # number of heavy atoms match 173: ok 286 # number of heavy atoms match 173: ok 287 # number of heavy atoms match 173: ok 288 # number of heavy atoms match 173: ok 289 # number of heavy atoms match 173: ok 290 # number of heavy atoms match 173: ok 291 # number of heavy atoms match 173: ok 292 # number of heavy atoms match 173: ok 293 # number of heavy atoms match 173: ok 294 # number of heavy atoms match 173: ok 295 # number of heavy atoms match 173: ok 296 # number of heavy atoms match 173: ok 297 # number of heavy atoms match 173: ok 298 # number of heavy atoms match 173: ok 299 # number of heavy atoms match 173: ok 300 # number of heavy atoms match 173: ok 301 # number of heavy atoms match 173: ok 302 # number of heavy atoms match 173: ok 303 # number of heavy atoms match 173: ok 304 # number of heavy atoms match 173: ok 305 # number of heavy atoms match 173: ok 306 # number of heavy atoms match 173: ok 307 # number of heavy atoms match 173: ok 308 # number of heavy atoms match 173: ok 309 # number of heavy atoms match 173: ok 310 # number of heavy atoms match 173: ok 311 # number of heavy atoms match 173: ok 312 # number of heavy atoms match 173: ok 313 # number of heavy atoms match 173: ok 314 # number of heavy atoms match 173: ok 315 # number of heavy atoms match 173: ok 316 # number of heavy atoms match 173: ok 317 # number of heavy atoms match 173: ok 318 # number of heavy atoms match 173: ok 319 # number of heavy atoms match 173: ok 320 # number of heavy atoms match 173: ok 321 # number of heavy atoms match 173: ok 322 # number of heavy atoms match 173: ok 323 # number of heavy atoms match 173: ok 324 # number of heavy atoms match 173: ok 325 # number of heavy atoms match 173: ok 326 # number of heavy atoms match 173: ok 327 # number of heavy atoms match 173: ok 328 # number of heavy atoms match 173: ok 329 # number of heavy atoms match 173: ok 330 # number of heavy atoms match 173: ok 331 # number of heavy atoms match 173: ok 332 # number of heavy atoms match 173: ok 333 # number of heavy atoms match 173: ok 334 # number of heavy atoms match 173: ok 335 # number of heavy atoms match 173: ok 336 # number of heavy atoms match 173: ok 337 # number of heavy atoms match 173: ok 338 # number of heavy atoms match 173: ok 339 # number of heavy atoms match 173: ok 340 # number of heavy atoms match 173: ok 341 # number of heavy atoms match 173: ok 342 # number of heavy atoms match 173: ok 343 # number of heavy atoms match 173: ok 344 # number of heavy atoms match 173: ok 345 # number of heavy atoms match 173: ok 346 # number of heavy atoms match 173: ok 347 # number of heavy atoms match 173: ok 348 # number of heavy atoms match 173: ok 349 # number of heavy atoms match 173: ok 350 # number of heavy atoms match 173: ok 351 # number of heavy atoms match 173: ok 352 # number of heavy atoms match 173: ok 353 # number of heavy atoms match 173: ok 354 # number of heavy atoms match 173: ok 355 # number of heavy atoms match 173: ok 356 # number of heavy atoms match 173: ok 357 # number of heavy atoms match 173: ok 358 # number of heavy atoms match 173: ok 359 # number of heavy atoms match 173: ok 360 # number of heavy atoms match 173: ok 361 # number of heavy atoms match 173: ok 362 # number of heavy atoms match 173: ok 363 # number of heavy atoms match 173: ok 364 # number of heavy atoms match 173: ok 365 # number of heavy atoms match 173: ok 366 # number of heavy atoms match 173: ok 367 # number of heavy atoms match 173: ok 368 # number of heavy atoms match 173: ok 369 # number of heavy atoms match 173: ok 370 # number of heavy atoms match 173: ok 371 # number of heavy atoms match 173: ok 372 # number of heavy atoms match 173: ok 373 # number of heavy atoms match 173: ok 374 # number of heavy atoms match 173: ok 375 # number of heavy atoms match 173: ok 376 # number of heavy atoms match 173: ok 377 # number of heavy atoms match 173: ok 378 # number of heavy atoms match 173: ok 379 # number of heavy atoms match 173: ok 380 # number of heavy atoms match 173: ok 381 # number of heavy atoms match 173: ok 382 # number of heavy atoms match 173: ok 383 # number of heavy atoms match 173: ok 384 # number of heavy atoms match 173: ok 385 # number of heavy atoms match 173: ok 386 # number of heavy atoms match 173: ok 387 # number of heavy atoms match 173: ok 388 # number of heavy atoms match 173: ok 389 # number of heavy atoms match 173: ok 390 # number of heavy atoms match 173: ok 391 # number of heavy atoms match 173: ok 392 # number of heavy atoms match 173: ok 393 # number of heavy atoms match 173: ok 394 # number of heavy atoms match 173: ok 395 # number of heavy atoms match 173: ok 396 # number of heavy atoms match 173: ok 397 # number of heavy atoms match 173: ok 398 # number of heavy atoms match 173: ok 399 # number of heavy atoms match 173: ok 400 # number of heavy atoms match 173: ok 401 # number of heavy atoms match 173: ok 402 # number of heavy atoms match 173: ok 403 # number of heavy atoms match 173: ok 404 # number of heavy atoms match 173: ok 405 # number of heavy atoms match 173: ok 406 # number of heavy atoms match 173: ok 407 # number of heavy atoms match 173: ok 408 # number of heavy atoms match 173: ok 409 # number of heavy atoms match 173: ok 410 # number of heavy atoms match 173: ok 411 # number of heavy atoms match 173: ok 412 # number of heavy atoms match 173: ok 413 # number of heavy atoms match 173: ok 414 # number of heavy atoms match 173: ok 415 # number of heavy atoms match 173: ok 416 # number of heavy atoms match 173: ok 417 # number of heavy atoms match 173: ok 418 # number of heavy atoms match 173: ok 419 # number of heavy atoms match 173: ok 420 # number of heavy atoms match 173: ok 421 # number of heavy atoms match 173: ok 422 # number of heavy atoms match 173: ok 423 # number of heavy atoms match 173: ok 424 # number of heavy atoms match 173: ok 425 # number of heavy atoms match 173: ok 426 # number of heavy atoms match 173: ok 427 # number of heavy atoms match 173: ok 428 # number of heavy atoms match 173: ok 429 # number of heavy atoms match 173: ok 430 # number of heavy atoms match 173: ok 431 # number of heavy atoms match 173: ok 432 # number of heavy atoms match 173: ok 433 # number of heavy atoms match 173: ok 434 # number of heavy atoms match 173: ok 435 # number of heavy atoms match 173: ok 436 # number of heavy atoms match 173: ok 437 # number of heavy atoms match 173: ok 438 # number of heavy atoms match 173: ok 439 # number of heavy atoms match 173: ok 440 # number of heavy atoms match 173: ok 441 # number of heavy atoms match 173: ok 442 # number of heavy atoms match 173: ok 443 # number of heavy atoms match 173: ok 444 # number of heavy atoms match 173: ok 445 # number of heavy atoms match 173: ok 446 # number of heavy atoms match 173: ok 447 # number of heavy atoms match 173: ok 448 # number of heavy atoms match 173: ok 449 # number of heavy atoms match 173: ok 450 # number of heavy atoms match 173: ok 451 # number of heavy atoms match 173: ok 452 # number of heavy atoms match 173: ok 453 # number of heavy atoms match 173: ok 454 # number of heavy atoms match 173: ok 455 # number of heavy atoms match 173: ok 456 # number of heavy atoms match 173: ok 457 # number of heavy atoms match 173: ok 458 # number of heavy atoms match 173: ok 459 # number of heavy atoms match 173: ok 460 # number of heavy atoms match 173: ok 461 # number of heavy atoms match 173: ok 462 # number of heavy atoms match 173: ok 463 # number of heavy atoms match 173: ok 464 # number of heavy atoms match 173: ok 465 # number of heavy atoms match 173: ok 466 # number of heavy atoms match 173: ok 467 # number of heavy atoms match 173: ok 468 # number of heavy atoms match 173: ok 469 # number of heavy atoms match 173: ok 470 # number of heavy atoms match 173: ok 471 # number of heavy atoms match 173: ok 472 # number of heavy atoms match 173: ok 473 # number of heavy atoms match 173: ok 474 # number of heavy atoms match 173: ok 475 # number of heavy atoms match 173: ok 476 # number of heavy atoms match 173: ok 477 # number of heavy atoms match 173: ok 478 # number of heavy atoms match 173: ok 479 # number of heavy atoms match 173: ok 480 # number of heavy atoms match 173: ok 481 # number of heavy atoms match 173: ok 482 # number of heavy atoms match 173: ok 483 # number of heavy atoms match 173: ok 484 # number of heavy atoms match 173: ok 485 # number of heavy atoms match 173: ok 486 # number of heavy atoms match 173: ok 487 # number of heavy atoms match 173: ok 488 # number of heavy atoms match 173: ok 489 # number of heavy atoms match 173: ok 490 # number of heavy atoms match 173: ok 491 # number of heavy atoms match 173: ok 492 # number of heavy atoms match 173: ok 493 # number of heavy atoms match 173: ok 494 # number of heavy atoms match 173: ok 495 # number of heavy atoms match 173: ok 496 # number of heavy atoms match 173: ok 497 # number of heavy atoms match 173: ok 498 # number of heavy atoms match 173: ok 499 # number of heavy atoms match 173: ok 500 # number of heavy atoms match 173: ok 501 # number of heavy atoms match 173: ok 502 # number of heavy atoms match 173: ok 503 # number of heavy atoms match 173: ok 504 # number of heavy atoms match 173: ok 505 # number of heavy atoms match 173: ok 506 # number of heavy atoms match 173: ok 507 # number of heavy atoms match 173: ok 508 # number of heavy atoms match 173: ok 509 # number of heavy atoms match 173: ok 510 # number of heavy atoms match 173: ok 511 # number of heavy atoms match 173: ok 512 # number of heavy atoms match 173: ok 513 # number of heavy atoms match 173: ok 514 # number of heavy atoms match 173: ok 515 # number of heavy atoms match 173: ok 516 # number of heavy atoms match 173: ok 517 # number of heavy atoms match 173: ok 518 # number of heavy atoms match 173: ok 519 # number of heavy atoms match 173: ok 520 # number of heavy atoms match 173: ok 521 # number of heavy atoms match 173: ok 522 # number of heavy atoms match 173: ok 523 # number of heavy atoms match 173: ok 524 # number of heavy atoms match 173: ok 525 # number of heavy atoms match 173: ok 526 # number of heavy atoms match 173: ok 527 # number of heavy atoms match 173: ok 528 # number of heavy atoms match 173: ok 529 # number of heavy atoms match 173: ok 530 # number of heavy atoms match 173: ok 531 # number of heavy atoms match 173: ok 532 # number of heavy atoms match 173: ok 533 # number of heavy atoms match 173: ok 534 # number of heavy atoms match 173: ok 535 # number of heavy atoms match 173: ok 536 # number of heavy atoms match 173: ok 537 # number of heavy atoms match 173: ok 538 # number of heavy atoms match 173: ok 539 # number of heavy atoms match 173: ok 540 # number of heavy atoms match 173: ok 541 # number of heavy atoms match 173: ok 542 # number of heavy atoms match 173: ok 543 # number of heavy atoms match 173: ok 544 # number of heavy atoms match 173: ok 545 # number of heavy atoms match 173: ok 546 # number of heavy atoms match 173: ok 547 # number of heavy atoms match 173: ok 548 # number of heavy atoms match 173: ok 549 # number of heavy atoms match 173: ok 550 # number of heavy atoms match 173: ok 551 # number of heavy atoms match 173: ok 552 # number of heavy atoms match 173: ok 553 # number of heavy atoms match 173: ok 554 # number of heavy atoms match 173: ok 555 # number of heavy atoms match 173: ok 556 # number of heavy atoms match 173: ok 557 # number of heavy atoms match 173: ok 558 # number of heavy atoms match 173: ok 559 # number of heavy atoms match 173: ok 560 # number of heavy atoms match 173: ok 561 # number of heavy atoms match 173: ok 562 # number of heavy atoms match 173: ok 563 # number of heavy atoms match 173: ok 564 # number of heavy atoms match 173: ok 565 # number of heavy atoms match 173: ok 566 # number of heavy atoms match 173: ok 567 # number of heavy atoms match 173: ok 568 # number of heavy atoms match 173: ok 569 # number of heavy atoms match 173: ok 570 # number of heavy atoms match 173: ok 571 # number of heavy atoms match 173: ok 572 # number of heavy atoms match 173: ok 573 # number of heavy atoms match 173: ok 574 # number of heavy atoms match 173: ok 575 # number of heavy atoms match 173: ok 576 # number of heavy atoms match 173: ok 577 # number of heavy atoms match 173: ok 578 # number of heavy atoms match 173: ok 579 # number of heavy atoms match 173: ok 580 # number of heavy atoms match 173: ok 581 # number of heavy atoms match 173: ok 582 # number of heavy atoms match 173: ok 583 # number of heavy atoms match 173: ok 584 # number of heavy atoms match 173: ok 585 # number of heavy atoms match 173: ok 586 # number of heavy atoms match 173: ok 587 # number of heavy atoms match 173: ok 588 # number of heavy atoms match 173: ok 589 # number of heavy atoms match 173: ok 590 # number of heavy atoms match 173: ok 591 # number of heavy atoms match 173: ok 592 # number of heavy atoms match 173: ok 593 # number of heavy atoms match 173: ok 594 # number of heavy atoms match 173: ok 595 # number of heavy atoms match 173: ok 596 # number of heavy atoms match 173: ok 597 # number of heavy atoms match 173: ok 598 # number of heavy atoms match 173: ok 599 # number of heavy atoms match 173: ok 600 # number of heavy atoms match 173: ok 601 # number of heavy atoms match 173: ok 602 # number of heavy atoms match 173: ok 603 # number of heavy atoms match 173: ok 604 # number of heavy atoms match 173: ok 605 # number of heavy atoms match 173: ok 606 # number of heavy atoms match 173: ok 607 # number of heavy atoms match 173: ok 608 # number of heavy atoms match 173: ok 609 # number of heavy atoms match 173: ok 610 # number of heavy atoms match 173: ok 611 # number of heavy atoms match 173: ok 612 # number of heavy atoms match 173: ok 613 # number of heavy atoms match 173: ok 614 # number of heavy atoms match 173: ok 615 # number of heavy atoms match 173: ok 616 # number of heavy atoms match 173: ok 617 # number of heavy atoms match 173: ok 618 # number of heavy atoms match 173: ok 619 # number of heavy atoms match 173: ok 620 # number of heavy atoms match 173: ok 621 # number of heavy atoms match 173: ok 622 # number of heavy atoms match 173: ok 623 # number of heavy atoms match 173: ok 624 # number of heavy atoms match 173: ok 625 # number of heavy atoms match 173: ok 626 # number of heavy atoms match 173: ok 627 # number of heavy atoms match 173: ok 628 # number of heavy atoms match 173: ok 629 # number of heavy atoms match 173: ok 630 # number of heavy atoms match 173: ok 631 # number of heavy atoms match 173: ok 632 # number of heavy atoms match 173: ok 633 # number of heavy atoms match 173: ok 634 # number of heavy atoms match 173: ok 635 # number of heavy atoms match 173: ok 636 # number of heavy atoms match 173: ok 637 # number of heavy atoms match 173: ok 638 # number of heavy atoms match 173: ok 639 # number of heavy atoms match 173: ok 640 # number of heavy atoms match 173: ok 641 # number of heavy atoms match 173: ok 642 # number of heavy atoms match 173: ok 643 # number of heavy atoms match 173: ok 644 # number of heavy atoms match 173: ok 645 # number of heavy atoms match 173: ok 646 # number of heavy atoms match 173: ok 647 # number of heavy atoms match 173: ok 648 # number of heavy atoms match 173: ok 649 # number of heavy atoms match 173: ok 650 # number of heavy atoms match 173: ok 651 # number of heavy atoms match 173: ok 652 # number of heavy atoms match 173: ok 653 # number of heavy atoms match 173: ok 654 # number of heavy atoms match 173: ok 655 # number of heavy atoms match 173: ok 656 # number of heavy atoms match 173: ok 657 # number of heavy atoms match 173: ok 658 # number of heavy atoms match 173: ok 659 # number of heavy atoms match 173: ok 660 # number of heavy atoms match 173: ok 661 # number of heavy atoms match 173: ok 662 # number of heavy atoms match 173: ok 663 # number of heavy atoms match 173: ok 664 # number of heavy atoms match 173: ok 665 # number of heavy atoms match 173: ok 666 # number of heavy atoms match 173: ok 667 # number of heavy atoms match 173: ok 668 # number of heavy atoms match 173: ok 669 # number of heavy atoms match 173: ok 670 # number of heavy atoms match 173: ok 671 # number of heavy atoms match 173: ok 672 # number of heavy atoms match 173: ok 673 # number of heavy atoms match 173: ok 674 # number of heavy atoms match 173: ok 675 # number of heavy atoms match 173: ok 676 # number of heavy atoms match 173: ok 677 # number of heavy atoms match 173: ok 678 # number of heavy atoms match 173: ok 679 # number of heavy atoms match 173: ok 680 # number of heavy atoms match 173: ok 681 # number of heavy atoms match 173: ok 682 # number of heavy atoms match 173: ok 683 # number of heavy atoms match 173: ok 684 # number of heavy atoms match 173: ok 685 # number of heavy atoms match 173: ok 686 # number of heavy atoms match 173: ok 687 # number of heavy atoms match 173: ok 688 # number of heavy atoms match 173: ok 689 # number of heavy atoms match 173: ok 690 # number of heavy atoms match 173: ok 691 # number of heavy atoms match 173: ok 692 # number of heavy atoms match 173: ok 693 # number of heavy atoms match 173: ok 694 # number of heavy atoms match 173: ok 695 # number of heavy atoms match 173: ok 696 # number of heavy atoms match 173: ok 697 # number of heavy atoms match 173: ok 698 # number of heavy atoms match 173: ok 699 # number of heavy atoms match 173: ok 700 # number of heavy atoms match 173: ok 701 # number of heavy atoms match 173: ok 702 # number of heavy atoms match 173: ok 703 # number of heavy atoms match 173: ok 704 # number of heavy atoms match 173: ok 705 # number of heavy atoms match 173: ok 706 # number of heavy atoms match 173: ok 707 # number of heavy atoms match 173: ok 708 # number of heavy atoms match 173: ok 709 # number of heavy atoms match 173: ok 710 # number of heavy atoms match 173: ok 711 # number of heavy atoms match 173: ok 712 # number of heavy atoms match 173: ok 713 # number of heavy atoms match 173: ok 714 # number of heavy atoms match 173: ok 715 # number of heavy atoms match 173: ok 716 # number of heavy atoms match 173: ok 717 # number of heavy atoms match 173: ok 718 # number of heavy atoms match 173: ok 719 # number of heavy atoms match 173: ok 720 # number of heavy atoms match 173: ok 721 # number of heavy atoms match 173: ok 722 # number of heavy atoms match 173: ok 723 # number of heavy atoms match 173: ok 724 # number of heavy atoms match 173: ok 725 # number of heavy atoms match 173: ok 726 # number of heavy atoms match 173: ok 727 # number of heavy atoms match 173: ok 728 # number of heavy atoms match 173: ok 729 # number of heavy atoms match 173: ok 730 # number of heavy atoms match 173: ok 731 # number of heavy atoms match 173: ok 732 # number of heavy atoms match 173: ok 733 # number of heavy atoms match 173: ok 734 # number of heavy atoms match 173: ok 735 # number of heavy atoms match 173: ok 736 # number of heavy atoms match 173: ok 737 # number of heavy atoms match 173: ok 738 # number of heavy atoms match 173: ok 739 # number of heavy atoms match 173: ok 740 # number of heavy atoms match 173: ok 741 # number of heavy atoms match 173: ok 742 # number of heavy atoms match 173: ok 743 # number of heavy atoms match 173: ok 744 # number of heavy atoms match 173: ok 745 # number of heavy atoms match 173: ok 746 # number of heavy atoms match 173: ok 747 # number of heavy atoms match 173: ok 748 # number of heavy atoms match 173: ok 749 # number of heavy atoms match 173: ok 750 # number of heavy atoms match 173: ok 751 # number of heavy atoms match 173: ok 752 # number of heavy atoms match 173: ok 753 # number of heavy atoms match 173: ok 754 # number of heavy atoms match 173: ok 755 # number of heavy atoms match 173: ok 756 # number of heavy atoms match 173: ok 757 # number of heavy atoms match 173: ok 758 # number of heavy atoms match 173: ok 759 # number of heavy atoms match 173: ok 760 # number of heavy atoms match 173: ok 761 # number of heavy atoms match 173: ok 762 # number of heavy atoms match 173: ok 763 # number of heavy atoms match 173: ok 764 # number of heavy atoms match 173: ok 765 # number of heavy atoms match 173: ok 766 # number of heavy atoms match 173: ok 767 # number of heavy atoms match 173: ok 768 # number of heavy atoms match 173: ok 769 # number of heavy atoms match 173: ok 770 # number of heavy atoms match 173: ok 771 # number of heavy atoms match 173: ok 772 # number of heavy atoms match 173: ok 773 # number of heavy atoms match 173: ok 774 # number of heavy atoms match 173: ok 775 # number of heavy atoms match 173: ok 776 # number of heavy atoms match 174: ok 1 # dipole 174: ok 2 # charge 174: ok 3 # charge 174: ok 4 # charge 174: ok 5 # charge 174: ok 6 # charge 174: ok 7 # charge 174: ok 8 # charge 174: ok 9 # charge 174: ok 10 # charge 174: ok 11 # charge 174: ok 12 # charge 174: ok 13 # charge 174: ok 14 # charge 174: ok 15 # charge 174: ok 16 # charge 174: ok 17 # charge 174: ok 18 # charge 174: ok 19 # charge 174: ok 20 # charge 174: ok 21 # charge 174: ok 22 # charge 174: ok 23 # charge 174: ok 24 # charge 174: ok 25 # charge 174: ok 26 # charge 174: ok 27 # charge 174: ok 28 # charge 174: ok 29 # charge 174: ok 30 # charge 174: ok 31 # charge 174: ok 32 # charge 174: ok 33 # charge 174: ok 34 # charge 174: ok 35 # charge 174: ok 36 # charge 174: ok 37 # charge 174: ok 38 # charge 174: ok 39 # charge 174: ok 40 # charge 174: ok 41 # dipole 174: ok 42 # charge 174: ok 43 # charge 174: ok 44 # charge 174: ok 45 # charge 174: ok 46 # charge 174: ok 47 # charge 174: ok 48 # charge 174: ok 49 # dipole 174: ok 50 # charge 174: ok 51 # charge 174: ok 52 # charge 174: ok 53 # charge 174: ok 54 # charge 174: ok 55 # charge 174: ok 56 # charge 174: ok 57 # charge 174: ok 58 # charge 174: ok 59 # dipole 174: ok 60 # charge 174: ok 61 # charge 174: ok 62 # charge 174: ok 63 # charge 174: ok 64 # charge 174: ok 65 # charge 174: ok 66 # charge 174: ok 67 # charge 174: ok 68 # dipole 174: ok 69 # charge 174: ok 70 # charge 174: ok 71 # charge 174: ok 72 # charge 174: ok 73 # charge 174: ok 74 # charge 174: ok 75 # charge 174: ok 76 # charge 174: ok 77 # charge 174: ok 78 # charge 174: ok 79 # charge 174: ok 80 # charge 174: ok 81 # charge 174: ok 82 # dipole 174: ok 83 # charge 174: ok 84 # charge 174: ok 85 # charge 174: ok 86 # charge 174: ok 87 # charge 174: ok 88 # charge 174: ok 89 # charge 174: ok 90 # charge 174: ok 91 # charge 174: ok 92 # charge 174: ok 93 # charge 174: ok 94 # charge 174: ok 95 # charge 174: ok 96 # dipole 174: ok 97 # charge 174: ok 98 # charge 174: ok 99 # charge 174: ok 100 # charge 174: ok 101 # charge 174: ok 102 # charge 174: ok 103 # charge 174: ok 104 # charge 174: ok 105 # charge 174: ok 106 # charge 174: ok 107 # charge 174: ok 108 # charge 174: ok 109 # charge 174: ok 110 # charge 174: ok 111 # charge 174: ok 112 # charge 174: ok 113 # charge 174: ok 114 # charge 174: ok 115 # charge 174: ok 116 # charge 174: ok 117 # charge 174: ok 118 # charge 174: ok 119 # charge 174: ok 120 # charge 174: ok 121 # charge 174: ok 122 # charge 174: ok 123 # charge 174: ok 124 # charge 174: ok 125 # charge 174: ok 126 # charge 174: ok 127 # charge 174: ok 128 # charge 174: ok 129 # charge 174: ok 130 # charge 174: ok 131 # charge 174: ok 132 # charge 174: ok 133 # charge 174: ok 134 # charge 174: ok 135 # charge 174: ok 136 # charge 174: ok 137 # charge 174: ok 138 # charge 174: ok 139 # charge 174: ok 140 # charge 174: ok 141 # charge 174: ok 142 # charge 174: ok 143 # charge 174: ok 144 # charge 174: ok 145 # charge 174: ok 146 # charge 174: ok 147 # charge 174: ok 148 # charge 174: ok 149 # charge 174: ok 150 # charge 174: ok 151 # charge 174: ok 152 # charge 174: ok 153 # charge 174: ok 154 # charge 174: ok 155 # charge 174: ok 156 # charge 174: ok 157 # charge 174: ok 158 # charge 174: ok 159 # charge 174: ok 160 # charge 174: ok 161 # charge 174: ok 162 # dipole 174: ok 163 # charge 174: ok 164 # charge 174: ok 165 # charge 174: ok 166 # charge 174: ok 167 # charge 174: ok 168 # charge 174: ok 169 # charge 174: ok 170 # charge 174: ok 171 # charge 174: ok 172 # charge 174: ok 173 # charge 174: ok 174 # charge 174: ok 175 # charge 174: ok 176 # charge 174: ok 177 # charge 174: ok 178 # charge 174: ok 179 # charge 174: ok 180 # charge 174: ok 181 # charge 174: ok 182 # charge 174: ok 183 # charge 174: ok 184 # charge 174: ok 185 # charge 174: ok 186 # charge 174: ok 187 # dipole 174: ok 188 # charge 174: ok 189 # charge 174: ok 190 # charge 174: ok 191 # charge 174: ok 192 # charge 174: ok 193 # charge 174: ok 194 # charge 174: ok 195 # charge 174: ok 196 # charge 174: ok 197 # charge 174: ok 198 # charge 174: ok 199 # charge 174: ok 200 # charge 174: ok 201 # charge 174: ok 202 # charge 174: ok 203 # charge 174: ok 204 # charge 174: ok 205 # charge 174: ok 206 # charge 174: ok 207 # charge 174: ok 208 # charge 174: ok 209 # charge 174: ok 210 # charge 174: ok 211 # charge 174: ok 212 # charge 174: ok 213 # charge 174: ok 214 # charge 174: ok 215 # charge 174: ok 216 # charge 174: ok 217 # charge 174: ok 218 # charge 174: ok 219 # charge 174: ok 220 # charge 174: ok 221 # charge 174: ok 222 # charge 174: ok 223 # charge 174: ok 224 # charge 174: ok 225 # charge 174: ok 226 # charge 174: ok 227 # charge 174: ok 228 # charge 174: ok 229 # charge 174: ok 230 # charge 174: ok 231 # charge 174: ok 232 # charge 174: ok 233 # charge 174: ok 234 # charge 174: ok 235 # charge 174: ok 236 # charge 174: ok 237 # charge 174: ok 238 # charge 174: ok 239 # charge 174: ok 240 # charge 174: ok 241 # charge 174: ok 242 # charge 174: ok 243 # charge 174: ok 244 # charge 174: ok 245 # charge 174: ok 246 # charge 174: ok 247 # charge 174: ok 248 # dipole 174: ok 249 # charge 174: ok 250 # charge 174: ok 251 # charge 174: ok 252 # charge 174: ok 253 # charge 174: ok 254 # charge 174: ok 255 # charge 174: ok 256 # charge 174: ok 257 # charge 174: ok 258 # charge 174: ok 259 # charge 174: ok 260 # charge 174: ok 261 # charge 174: ok 262 # charge 169/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.31 sec 177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) 177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) 177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) 177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) 177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) 177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) 177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) 177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) 177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) 177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) 177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) 177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) 177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) 177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) 177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) 177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) 177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) 177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) 177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) 177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) 177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) 177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) 177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) 177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) 177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) 177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) 177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) 177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) 177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) 177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) 177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) 177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) 177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) 177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) 177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) 177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) 177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) 177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) 177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) 177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) 177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) 177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) 177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) 177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) 177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) 177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) 177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) 177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) 177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) 177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) 177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) 177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) 177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) 177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) 177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) 177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) 177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) 177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) 177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) 177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) 177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) 177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) 177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) 177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) 177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) 177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) 177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) 177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) 177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) 177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) 177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) 177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) 177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) 177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) 177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) 177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) 177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) 177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) 177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) 177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) 177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) 177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) 177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) 177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) 177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) 177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) 177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) 177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) 177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 2 # gradients 177: ok 3 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45) 177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10) 177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03) 177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00) 177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00) 177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05) 177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03) 177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16) 177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14) 177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02) 177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01) 177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00) 177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00) 177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01) 177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00) 177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01) 177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00) 177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00) 177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04) 177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00) 177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01) 177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00) 177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00) 177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06) 177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01) 177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37) 177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00) 177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00) 177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02) 177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01) 177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00) 177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00) 177: ok 4 # gradients 177: ok 5 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12) 177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45) 177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05) 177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00) 177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00) 177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10) 177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37) 177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02) 177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04) 177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04) 177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02) 177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00) 177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00) 177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05) 177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04) 177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04) 177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00) 177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00) 177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08) 177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46) 177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00) 177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00) 177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00) 177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04) 177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00) 177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03) 177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00) 177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00) 177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04) 177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00) 177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04) 177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00) 177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00) 177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33) 177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39) 177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04) 177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00) 177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00) 177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15) 177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18) 177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07) 177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00) 177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00) 177: ok 6 # gradients 177: ok 7 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10) 177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15) 177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12) 177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00) 177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00) 177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01) 177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02) 177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03) 177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04) 177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04) 177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04) 177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00) 177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00) 177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07) 177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18) 177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14) 177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00) 177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00) 177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16) 177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73) 177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00) 177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00) 177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00) 177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55) 177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06) 177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02) 177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00) 177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00) 177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03) 177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03) 177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01) 177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00) 177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00) 177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17) 177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26) 177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00) 177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00) 177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00) 177: ok 8 # gradients 177: ok 9 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01) 177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01) 177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03) 177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26) 177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02) 177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09) 177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00) 177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00) 177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26) 177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19) 177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09) 177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00) 177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00) 177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28) 177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08) 177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07) 177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00) 177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00) 177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05) 177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00) 177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00) 177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01) 177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01) 177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05) 177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00) 177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00) 177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01) 177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01) 177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05) 177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00) 177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00) 177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15) 177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00) 177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01) 177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00) 177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00) 177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01) 177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01) 177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05) 177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00) 177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00) 177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01) 177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01) 177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05) 177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00) 177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00) 177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08) 177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00) 177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11) 177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00) 177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00) 177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01) 177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01) 177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05) 177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00) 177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00) 177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07) 177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00) 177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09) 177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00) 177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00) 177: ok 10 # gradients 177: ok 11 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00) 177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00) 177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00) 177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05) 177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02) 177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01) 177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00) 177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00) 177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05) 177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16) 177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01) 177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00) 177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00) 177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00) 177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06) 177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00) 177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02) 177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00) 177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) 178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) 178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) 178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) 178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) 178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) 178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) 178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 12 # gradients 178: ok 13 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) 178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) 178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) 178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) 178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) 178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) 178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) 178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) 178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) 178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) 178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) 178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) 178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) 178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) 178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) 178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) 178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) 178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) 178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) 178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) 178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) 178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) 178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) 178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) 178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) 178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) 178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) 178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) 178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) 178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) 178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) 178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) 178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) 178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) 178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) 178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) 178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) 178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) 178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) 178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) 178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) 178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) 178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) 178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) 178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) 178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) 178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) 178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) 178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) 178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) 178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) 178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) 178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) 178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) 178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) 178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) 178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) 178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) 178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) 178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) 178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) 178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) 178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) 178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) 178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) 178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) 178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) 178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) 178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) 178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) 178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) 178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) 178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) 178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) 178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) 178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) 178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) 178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) 178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) 178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) 178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) 178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) 178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) 178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) 178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) 178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) 178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) 178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) 178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) 178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) 178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) 178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) 178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) 178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) 178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) 178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) 178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) 178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) 178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) 178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) 178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) 178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) 178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) 178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) 178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) 178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) 178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) 178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) 178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) 178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) 178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) 178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) 178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) 178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) 178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) 178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) 178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) 178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) 178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) 178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) 178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) 178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) 178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) 178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) 178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) 178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) 178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) 178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) 178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) 178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) 178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) 178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) 178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) 178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) 178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) 178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) 178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) 178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) 178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) 178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) 178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) 178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) 178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) 178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) 178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) 178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) 178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) 178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) 178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) 178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) 178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) 178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) 178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) 178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) 178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) 178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) 178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) 178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) 178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) 178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) 178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) 178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) 178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) 178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) 178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) 178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) 178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) 178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) 178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) 178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) 178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) 178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) 178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) 178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) 178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) 178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) 178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) 178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) 178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) 178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) 178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) 178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) 178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) 178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) 178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) 178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) 178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) 178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) 178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) 178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) 178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) 178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) 178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) 178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) 178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) 178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) 178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) 178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) 178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) 178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) 178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) 178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) 178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) 178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) 178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) 178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) 178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) 178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) 178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) 178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) 178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) 178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) 178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) 178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) 178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) 178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) 178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) 178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) 178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) 178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) 178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) 178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) 178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) 178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) 178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) 178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) 178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) 178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) 178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) 178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) 178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) 178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) 178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) 178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) 178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) 178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) 178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) 178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) 178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) 178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) 178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) 178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) 178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) 178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) 178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) 178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) 178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) 178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) 178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) 178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) 178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) 178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) 178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) 178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) 178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) 178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) 178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48) 185: bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02) 185: angle (-15.456, -7.499, -1.323) (-15.444, -7.487, -1.321) ( 0.08, 0.16, 0.14) 185: torsion ( 4.465, -13.505, 34.153) ( 4.466, -13.502, 34.172) ( 0.00, 0.02, 0.06) 185: oop ( 0.262, -1.152, 3.243) ( 0.219, -0.958, 2.700) ( 1.13, 16.82, 16.74) 185: vdw ( 19.269, -64.822, -22.834) ( 19.270, -64.821, -22.833) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-12.291, -27.965, -12.989) (-12.245, -27.951, -12.903) ( 0.37, 0.05, 0.66) 185: bond ( 44.261, 36.517, 8.020) ( 44.289, 36.540, 8.023) ( 0.06, 0.06, 0.04) 185: angle (-13.442, -1.258, 0.913) (-13.431, -1.246, 0.915) ( 0.08, 0.94, 0.13) 185: torsion ( -0.065, 2.436, -2.077) ( -0.065, 2.438, -2.058) ( 0.00, 0.09, 0.91) 185: oop ( -0.038, 0.156, -0.397) ( -0.032, 0.132, -0.334) ( 0.02, 0.39, 2.46) 185: vdw (-43.007, -65.816, -19.449) (-43.007, -65.815, -19.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-25.860, -1.136, 338.779) (-25.614, 0.247, 337.431) ( 0.95, 121.78, 0.40) 185: bond ( 65.767, 140.323, 186.598) ( 65.806, 140.339, 186.620) ( 0.06, 0.01, 0.01) 185: angle (-41.279, 19.132, 42.502) (-41.263, 19.142, 42.512) ( 0.04, 0.05, 0.02) 185: torsion (-46.293, -174.861, 111.475) (-46.292, -174.854, 111.480) ( 0.00, 0.00, 0.00) 185: oop ( -1.261, -6.768, 7.409) ( -1.070, -5.418, 6.024) (15.15, 19.95, 18.69) 185: vdw ( -2.796, 21.037, -9.205) ( -2.795, 21.038, -9.205) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 2.007, -141.218, -337.027) ( 1.906, -139.418, -337.650) ( 5.02, 1.27, 0.18) 185: bond (-148.647, -41.584, -55.210) (-148.617, -41.572, -55.173) ( 0.02, 0.03, 0.07) 185: angle (150.718, -65.909, -63.785) (150.744, -65.902, -63.775) ( 0.02, 0.01, 0.02) 185: torsion (-23.473, 13.213, -231.721) (-23.472, 13.218, -231.720) ( 0.00, 0.04, 0.00) 185: oop ( 1.005, -10.683, 4.518) ( 0.847, -8.909, 3.846) (15.73, 16.60, 14.87) 185: vdw ( 22.404, -36.254, 9.172) ( 22.405, -36.253, 9.172) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-40.105, 25.157, -120.469) (-40.036, 24.105, -119.861) ( 0.17, 4.18, 0.50) 185: bond ( 30.421, -42.975, -81.162) ( 30.425, -42.968, -81.138) ( 0.01, 0.02, 0.03) 185: angle (-97.973, -21.203, -25.506) (-97.964, -21.203, -25.506) ( 0.01, 0.00, 0.00) 185: torsion ( -6.259, 116.531, -64.058) ( -6.259, 116.532, -64.058) ( 0.00, 0.00, 0.00) 185: oop ( -0.265, 5.425, -2.973) ( -0.209, 4.364, -2.389) ( 1.47, 19.56, 19.62) 185: vdw ( 33.971, -32.620, 53.230) ( 33.972, -32.619, 53.231) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 91.167, 5.416, 71.329) ( 91.166, 4.769, 71.373) ( 0.00, 11.95, 0.06) 185: bond (226.913, -56.230, -30.230) (226.943, -56.204, -30.227) ( 0.01, 0.05, 0.01) 185: angle (-194.316, 65.945, -70.440) (-194.300, 65.958, -70.436) ( 0.01, 0.02, 0.01) 185: torsion ( 32.606, -18.848, 156.550) ( 32.607, -18.846, 156.563) ( 0.00, 0.01, 0.01) 185: oop ( 0.229, 4.708, -0.230) ( 0.181, 4.020, -0.205) ( 1.09, 14.62, 0.56) 185: vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97) 185: bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10) 185: angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00) 185: torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02) 185: oop ( -0.069, -0.913, -3.501) ( -0.065, -0.731, -2.856) ( 0.03, 16.60, 18.45) 185: vdw ( -0.146, -12.555, -5.360) ( -0.146, -12.555, -5.360) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-93.468, -119.866, 38.940) (-93.411, -119.855, 38.827) ( 0.06, 0.01, 0.29) 185: bond (-186.226, -17.199, -4.867) (-186.184, -17.162, -4.865) ( 0.02, 0.21, 0.05) 185: angle (100.853, -104.886, -7.299) (100.869, -104.868, -7.296) ( 0.02, 0.02, 0.04) 185: torsion ( -3.809, 9.448, 48.069) ( -3.809, 9.448, 48.091) ( 0.00, 0.01, 0.04) 185: oop ( -0.012, 0.289, 1.060) ( -0.013, 0.245, 0.920) ( 0.00, 1.28, 13.28) 185: vdw ( -4.274, -7.518, 1.976) ( -4.274, -7.518, 1.977) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 3.335, 288.444, -76.170) ( 3.362, 288.525, -75.893) ( 0.82, 0.03, 0.36) 185: bond ( 4.828, 149.615, -23.114) ( 4.856, 149.648, -23.113) ( 0.59, 0.02, 0.01) 185: angle ( 58.584, 79.414, -45.322) ( 58.600, 79.429, -45.321) ( 0.03, 0.02, 0.00) 185: torsion ( -0.800, 11.926, -13.399) ( -0.800, 11.927, -13.378) ( 0.02, 0.01, 0.16) 185: oop ( 0.110, -0.159, -1.678) ( 0.091, -0.129, -1.424) ( 0.21, 0.48, 15.12) 185: vdw (-59.388, 47.647, 7.343) (-59.386, 47.650, 7.343) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 97.961, 147.551, 113.911) ( 98.001, 147.592, 113.202) ( 0.04, 0.03, 0.62) 185: bond (-154.829, 111.469, -0.872) (-154.804, 111.501, -0.871) ( 0.02, 0.03, 0.09) 185: angle (248.150, 36.634, 82.756) (248.166, 36.648, 82.756) ( 0.01, 0.04, 0.00) 185: torsion ( -1.838, -9.032, 27.518) ( -1.838, -9.032, 27.541) ( 0.02, 0.00, 0.08) 185: oop ( -0.039, 0.000, 3.201) ( -0.040, -0.006, 2.469) ( 0.00, 0.00, 22.88) 185: vdw ( 6.518, 8.480, 1.307) ( 6.518, 8.480, 1.307) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (-105.638, -92.389, 26.667) (-105.524, -92.343, 27.540) ( 0.11, 0.05, 3.28) 185: bond ( 53.724, -43.269, -13.811) ( 53.752, -43.241, -13.809) ( 0.05, 0.06, 0.01) 185: angle (-150.033, -101.179, -4.308) (-150.019, -101.165, -4.309) ( 0.01, 0.01, 0.01) 185: torsion (-12.547, -1.115, 45.037) (-12.546, -1.115, 45.061) ( 0.00, 0.01, 0.05) 185: oop ( -0.413, 0.024, -4.236) ( -0.342, 0.027, -3.386) ( 2.93, 0.01, 20.05) 185: vdw ( 3.631, 53.150, 3.984) ( 3.631, 53.151, 3.984) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-73.437, 0.837, 32.603) (-73.425, 0.887, 32.365) ( 0.02, 4.21, 0.73) 185: bond ( 50.547, -70.937, -15.049) ( 50.574, -70.910, -15.048) ( 0.05, 0.04, 0.01) 185: angle (-70.177, 42.637, 8.768) (-70.165, 42.649, 8.768) ( 0.02, 0.03, 0.00) 185: torsion ( 3.371, -2.144, 22.650) ( 3.371, -2.143, 22.671) ( 0.02, 0.02, 0.09) 185: oop ( 0.179, -0.069, 1.564) ( 0.150, -0.060, 1.303) ( 0.52, 0.07, 16.70) 185: vdw (-57.357, 31.349, 14.670) (-57.356, 31.350, 14.670) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-38.012, 1.098, 26.556) (-37.969, 1.136, 26.591) ( 0.11, 3.43, 0.13) 185: bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04) 185: angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00) 185: torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09) 185: oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11) 185: vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -6.612, -14.388, 4.623) ( -6.583, -14.337, 4.539) ( 0.44, 0.35, 1.82) 185: bond (-23.301, 24.678, 5.043) (-23.273, 24.703, 5.044) ( 0.12, 0.10, 0.02) 185: angle ( 23.724, 18.525, -0.135) ( 23.734, 18.539, -0.135) ( 0.04, 0.08, 0.00) 185: torsion ( 0.087, -0.016, 3.427) ( 0.087, -0.016, 3.448) ( 0.00, 0.00, 0.62) 185: oop ( 0.058, -0.061, 0.636) ( 0.049, -0.051, 0.530) ( 0.06, 0.06, 6.75) 185: vdw ( -7.180, -57.513, -4.349) ( -7.180, -57.512, -4.349) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 11.714, 20.273, 5.442) ( 11.764, 20.303, 5.582) ( 0.43, 0.14, 2.59) 185: bond ( 3.716, 51.056, 3.270) ( 3.743, 51.083, 3.271) ( 0.71, 0.05, 0.02) 185: angle (-53.611, 15.132, 7.002) (-53.599, 15.144, 7.002) ( 0.02, 0.08, 0.00) 185: torsion ( 1.337, -0.581, 6.526) ( 1.337, -0.581, 6.547) ( 0.01, 0.01, 0.32) 185: oop ( -0.057, 0.060, -0.698) ( -0.047, 0.050, -0.579) ( 0.06, 0.06, 8.29) 185: vdw ( 60.329, -45.394, -10.659) ( 60.330, -45.393, -10.659) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 85.817, 0.348, 2.069) ( 85.847, 0.385, 2.035) ( 0.04, 1.29, 1.64) 185: bond (-102.276, 22.499, 12.095) (-102.251, 22.527, 12.096) ( 0.02, 0.13, 0.01) 185: angle (114.983, 0.338, -13.795) (114.997, 0.349, -13.795) ( 0.01, 0.36, 0.00) 185: torsion ( 3.315, 2.200, 13.926) ( 3.315, 2.200, 13.947) ( 0.01, 0.01, 0.15) 185: oop ( 0.081, 0.015, 0.475) ( 0.070, 0.011, 0.419) ( 0.09, 0.01, 2.68) 185: vdw ( 69.714, -24.704, -10.632) ( 69.716, -24.702, -10.632) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-66.238, 22.367, 95.317) (-66.197, 22.317, 95.067) ( 0.06, 0.22, 0.26) 185: bond ( 55.099, -110.431, 101.265) ( 55.118, -110.408, 101.284) ( 0.03, 0.02, 0.02) 185: angle (-100.710, 88.879, -129.473) (-100.696, 88.891, -129.464) ( 0.01, 0.01, 0.01) 185: torsion (-18.856, 33.146, 127.144) (-18.854, 33.148, 127.149) ( 0.01, 0.01, 0.00) 185: oop ( -0.022, 0.319, 1.038) ( -0.016, 0.233, 0.756) ( 0.01, 2.77, 27.17) 185: vdw ( -1.750, 10.454, -4.658) ( -1.749, 10.454, -4.658) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 10.945, -26.557, 21.043) ( 10.974, -26.528, 21.072) ( 0.26, 0.11, 0.14) 185: bond ( 78.061, -32.255, -59.087) ( 78.080, -32.237, -59.068) ( 0.02, 0.05, 0.03) 185: angle (-71.166, -17.158, 58.672) (-71.158, -17.148, 58.681) ( 0.01, 0.05, 0.02) 185: torsion ( 16.636, 5.460, 15.588) ( 16.636, 5.461, 15.588) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-12.585, 17.395, 5.870) (-12.584, 17.396, 5.870) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 33.427, -21.864, 6.423) ( 33.457, -21.835, 6.452) ( 0.09, 0.13, 0.45) 185: bond (-69.515, -53.766, 16.940) (-69.496, -53.748, 16.959) ( 0.03, 0.03, 0.11) 185: angle (104.511, 2.138, -2.504) (104.521, 2.147, -2.495) ( 0.01, 0.41, 0.34) 185: torsion ( 7.290, -4.506, 14.180) ( 7.291, -4.505, 14.182) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) 185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) 185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) 185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) 185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) 185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) 185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) 185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) 185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) 185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) 185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) 185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) 185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) 185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) 185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) 185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) 185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) 185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) 185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) 185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) 185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) 185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) 185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) 185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) 185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) 185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) 185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) 185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) 185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) 185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) 185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) 185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) 185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) 185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) 185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) 185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) 185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) 185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) 185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) 185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) 185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) 185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01) 185: angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08) 185: torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23) 185: bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01) 185: angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03) 185: torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07) 185: oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16) 185: vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) 185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) 185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) 185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) 185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) 185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) 185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) 185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) 185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) 185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) 185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) 185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) 185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) 185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) 185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) 185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) 185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) 185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) 185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) 185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) 185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) 185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) 185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) 185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) 185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) 185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) 185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) 185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) 185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) 185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) 185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) 185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) 185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) 185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) 185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) 185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) 185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) 185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) 185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) 185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) 185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) 185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) 185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) 185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) 185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) 185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) 185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) 185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) 185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) 185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) 185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) 185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) 185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) 185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) 185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) 185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) 185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) 185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) 185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) 185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) 185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) 185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) 185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) 185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) 185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) 185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) 185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) 185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) 185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) 185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) 185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) 185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) 185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) 185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) 185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) 185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) 185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) 185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) 185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) 185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) 185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) 185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) 185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) 185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) 185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) 185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) 185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) 185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) 185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) 185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) 185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) 185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) 185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) 185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) 185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) 185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) 185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) 185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) 185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) 185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) 185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) 185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) 185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) 185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) 185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) 185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) 185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) 185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) 185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) 185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) 185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) 185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) 185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 14 # gradients 185: ok 15 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) 185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) 185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) 185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) 185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) 185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) 185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) 185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) 185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) 185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) 185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) 185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) 185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) 185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) 185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) 185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) 185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) 185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) 185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) 185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) 185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) 185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) 185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) 185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) 185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) 185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) 185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) 185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) 185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) 185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) 185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) 185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) 185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) 185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) 185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) 185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) 185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) 185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) 185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) 185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) 185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) 185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) 185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) 185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) 185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) 185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) 185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) 185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) 185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) 185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) 185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) 185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) 185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) 185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) 185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) 185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) 185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) 185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) 185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) 185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) 185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) 185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) 185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) 185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) 185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) 185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) 185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) 185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) 185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) 185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) 185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) 185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) 185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) 185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) 185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) 185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) 185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) 185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) 185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) 185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) 185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) 185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) 185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) 185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) 185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) 185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) 185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) 185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) 185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) 185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) 185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) 185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) 185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) 185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) 185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) 185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) 185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) 185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) 185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) 185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) 185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) 185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) 185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) 185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) 185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) 185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) 185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) 185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) 185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 16 # gradients 185: ok 17 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) 185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) 185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) 185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) 185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) 185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) 185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) 185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) 185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) 185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) 185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) 185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) 185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) 185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) 185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) 185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) 185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) 185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) 185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) 185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) 185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) 185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) 185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) 185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) 185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) 185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) 185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) 185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) 185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) 185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) 185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) 185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) 170/229 Test #186: test_formalcharge_1 .............. Passed 0.26 sec 171/229 Test #188: test_formula_1 ................... Passed 0.25 sec 190: # Testing invalid SMARTS parsing... 190: ok 1 190: ok 2 190: ok 3 190: ok 4 190: ok 5 190: ok 6 190: ok 7 190: ok 8 190: ok 9 190: ok 10 190: ok 11 190: ok 12 190: ok 13 190: ok 14 190: ok 15 190: ok 16 190: ok 17 190: ok 18 190: ok 19 190: ok 20 # random data #1 190: # read 104188 190: ok 21 # random data #2 190: # read 77768 190: ok 22 # random data #3 190: # read 100058 190: 1..22 172/229 Test #190: test_invalidsmarts_1 ............. Passed 0.24 sec 187: # Unit tests for OBFormat 187: 1..4 187: ok 1 187: ok 2 187: ok 3 187: ok 4 173/229 Test #187: test_format_1 .................... Passed 0.26 sec 191: Usage: invalid-smiles 191: Tests Open Babel SMILES parsing - rejecting invalid patterns. 192: 192: # Testing iterators... 192: ok 1 192: ok 2 192: ok 3 192: ok 4 192: ok 5 192: ok 6 192: ok 7 192: ok 8 192: ok 9 192: ok 10 192: ok 11 192: ok 12 192: ok 13 192: ok 14 192: ok 15 192: ok 16 192: ok 17 192: ok 18 192: ok 19 192: ok 20 192: ok 21 192: ok 22 192: ok 23 192: ok 24 192: ok 25 192: ok 26 192: ok 27 192: ok 28 192: ok 29 192: ok 30 192: ok 31 192: ok 32 192: ok 33 192: ok 34 192: ok 35 192: ok 36 192: ok 37 192: ok 38 192: ok 39 192: ok 40 192: ok 41 192: ok 42 192: ok 43 192: ok 44 192: ok 45 192: ok 46 192: ok 47 192: ok 48 192: ok 49 192: ok 50 192: ok 51 192: ok 52 192: ok 53 192: ok 54 192: ok 55 192: ok 56 192: ok 57 192: ok 58 192: ok 59 192: ok 60 192: ok 61 192: ok 62 192: ok 63 192: ok 64 192: ok 65 192: ok 66 192: ok 67 192: ok 68 192: ok 69 192: ok 70 192: ok 71 192: ok 72 192: ok 73 192: ok 74 192: ok 75 192: ok 76 192: ok 77 192: ok 78 192: ok 79 192: ok 80 192: ok 81 192: ok 82 192: ok 83 192: ok 84 192: ok 85 192: ok 86 192: ok 87 192: ok 88 192: ok 89 192: ok 90 192: ok 91 192: ok 92 192: ok 93 192: ok 94 192: ok 95 192: ok 96 192: ok 97 192: ok 98 192: ok 99 192: ok 100 192: ok 101 192: ok 102 192: ok 103 192: ok 104 192: ok 105 192: ok 106 192: ok 107 192: ok 108 192: ok 109 192: ok 110 192: ok 111 192: ok 112 192: ok 113 192: ok 114 192: ok 115 192: ok 116 192: ok 117 192: ok 118 192: ok 119 192: ok 120 192: ok 121 192: ok 122 192: ok 123 192: ok 124 192: ok 125 192: ok 126 192: ok 127 192: ok 128 192: ok 129 192: ok 130 192: ok 131 192: ok 132 192: ok 133 192: ok 134 192: ok 135 192: ok 136 192: ok 137 192: ok 138 192: ok 139 192: ok 140 192: ok 141 192: ok 142 192: ok 143 192: ok 144 192: ok 145 192: ok 146 192: ok 147 192: ok 148 192: ok 149 192: ok 150 192: ok 151 192: ok 152 192: ok 153 192: ok 154 192: ok 155 192: ok 156 192: ok 157 192: ok 158 192: ok 159 192: ok 160 192: ok 161 192: ok 162 192: ok 163 192: ok 164 192: ok 165 192: ok 166 192: ok 167 192: ok 168 192: ok 169 192: ok 170 192: ok 171 192: ok 172 192: ok 173 192: ok 174 192: ok 175 192: ok 176 192: ok 177 192: ok 178 192: ok 179 192: ok 180 192: ok 181 192: ok 182 192: ok 183 192: ok 184 192: ok 185 192: ok 186 192: ok 187 192: ok 188 192: ok 189 192: ok 190 192: ok 191 192: ok 192 192: ok 193 192: ok 194 192: ok 195 192: ok 196 192: ok 197 192: ok 198 192: ok 199 192: ok 200 192: ok 201 192: ok 202 192: ok 203 192: ok 204 192: ok 205 192: ok 206 192: ok 207 192: ok 208 192: ok 209 192: ok 210 192: ok 211 192: ok 212 192: ok 213 192: ok 214 192: ok 215 192: ok 216 192: ok 217 192: ok 218 192: ok 219 192: ok 220 192: ok 221 192: ok 222 192: ok 223 192: ok 224 192: ok 225 192: ok 226 192: ok 227 192: ok 228 192: ok 229 192: ok 230 192: ok 231 192: ok 232 192: ok 233 192: ok 234 192: ok 235 192: ok 236 192: ok 237 192: ok 238 192: ok 239 192: ok 240 192: ok 241 192: ok 242 192: ok 243 192: ok 244 192: ok 245 192: ok 246 192: ok 247 192: ok 248 192: ok 249 192: ok 250 192: ok 251 192: ok 252 192: ok 253 192: ok 254 192: ok 255 192: ok 256 192: ok 257 192: ok 258 192: ok 259 192: ok 260 192: ok 261 192: ok 262 192: ok 263 192: ok 264 192: ok 265 192: ok 266 192: ok 267 192: ok 268 192: ok 269 192: ok 270 192: ok 271 192: ok 272 192: ok 273 192: ok 274 192: ok 275 192: ok 276 192: ok 277 192: ok 278 192: ok 279 192: ok 280 192: ok 281 192: ok 282 192: ok 283 192: ok 284 192: ok 285 192: ok 286 192: ok 287 192: ok 288 192: ok 289 192: ok 290 192: ok 291 192: ok 292 192: ok 293 192: ok 294 192: ok 295 192: ok 296 192: ok 297 192: ok 298 192: ok 299 192: ok 300 192: ok 301 192: ok 302 192: ok 303 192: ok 304 192: ok 305 192: ok 306 192: ok 307 192: ok 308 192: ok 309 192: ok 310 192: ok 311 192: ok 312 192: ok 313 192: ok 314 192: ok 315 192: ok 316 192: ok 317 192: ok 318 192: ok 319 192: ok 320 192: ok 321 192: ok 322 192: ok 323 192: ok 324 192: ok 325 192: ok 326 192: ok 327 192: ok 328 192: ok 329 192: ok 330 192: ok 331 192: ok 332 192: ok 333 192: ok 334 192: ok 335 192: ok 336 192: ok 337 192: ok 338 192: ok 339 192: ok 340 192: ok 341 192: ok 342 192: ok 343 192: ok 344 192: ok 345 192: ok 346 192: ok 347 192: ok 348 192: ok 349 192: ok 350 192: ok 351 192: ok 352 192: ok 353 192: ok 354 192: ok 355 192: ok 356 192: ok 357 192: ok 358 192: ok 359 192: ok 360 192: ok 361 192: ok 362 192: ok 363 192: ok 364 192: ok 365 192: ok 366 192: ok 367 192: ok 368 192: ok 369 192: ok 370 192: ok 371 192: ok 372 192: ok 373 192: ok 374 192: ok 375 192: ok 376 192: ok 377 192: ok 378 192: ok 379 192: ok 380 192: ok 381 192: ok 382 192: ok 383 192: ok 384 192: ok 385 192: ok 386 192: ok 387 192: ok 388 192: ok 389 192: ok 390 192: ok 391 192: ok 392 192: ok 393 192: ok 394 192: ok 395 192: ok 396 192: ok 397 192: ok 398 192: ok 399 192: ok 400 192: ok 401 192: ok 402 192: ok 403 192: ok 404 192: ok 405 192: ok 406 192: ok 407 192: ok 408 192: ok 409 192: ok 410 192: ok 411 192: ok 412 192: ok 413 192: ok 414 192: ok 415 192: ok 416 192: ok 417 192: ok 418 192: ok 419 192: ok 420 192: ok 421 192: ok 422 192: ok 423 192: ok 424 192: ok 425 192: ok 426 192: ok 427 192: ok 428 192: ok 429 192: ok 430 192: ok 431 192: ok 432 192: ok 433 192: ok 434 192: ok 435 192: ok 436 192: ok 437 192: ok 438 192: ok 439 192: ok 440 192: ok 441 192: ok 442 192: ok 443 192: ok 444 192: ok 445 192: ok 446 192: ok 447 192: ok 448 192: ok 449 192: ok 450 192: ok 451 192: ok 452 192: ok 453 192: ok 454 192: ok 455 192: ok 456 192: ok 457 192: ok 458 192: ok 459 192: ok 460 192: ok 461 192: ok 462 192: ok 463 192: ok 464 192: ok 465 192: ok 466 192: ok 467 192: ok 468 192: ok 469 192: ok 470 192: ok 471 192: ok 472 192: ok 473 192: ok 474 192: ok 475 192: ok 476 192: ok 477 192: ok 478 192: ok 479 192: ok 480 192: ok 481 192: ok 482 192: ok 483 192: ok 484 192: ok 485 192: ok 486 192: ok 487 192: ok 488 192: ok 489 192: ok 490 192: ok 491 192: ok 492 192: ok 493 192: ok 494 192: ok 495 192: ok 496 192: ok 497 192: ok 498 192: ok 499 192: ok 500 192: ok 501 192: ok 502 192: ok 503 192: ok 504 192: ok 505 192: ok 506 192: ok 507 192: ok 508 192: ok 509 192: ok 510 192: ok 511 192: ok 512 192: ok 513 192: ok 514 192: ok 515 192: ok 516 192: ok 517 192: ok 518 192: ok 519 192: ok 520 192: ok 521 192: ok 522 192: ok 523 192: ok 524 192: ok 525 192: ok 526 192: ok 527 192: ok 528 192: ok 529 192: ok 530 192: ok 531 192: ok 532 192: ok 533 192: ok 534 192: ok 535 192: ok 536 192: ok 537 192: ok 538 192: ok 539 192: ok 540 192: ok 541 192: ok 542 192: ok 543 192: ok 544 192: ok 545 192: ok 546 192: ok 547 192: ok 548 192: ok 549 192: ok 550 192: ok 551 192: ok 552 192: ok 553 192: ok 554 192: ok 555 192: ok 556 192: ok 557 192: ok 558 192: ok 559 192: ok 560 192: ok 561 192: ok 562 192: ok 563 192: ok 564 192: ok 565 192: ok 566 192: ok 567 192: ok 568 192: ok 569 192: ok 570 192: ok 571 192: ok 572 192: ok 573 192: ok 574 192: ok 575 192: ok 576 192: ok 577 192: ok 578 192: ok 579 192: ok 580 192: ok 581 192: ok 582 192: ok 583 192: ok 584 192: ok 585 192: ok 586 192: ok 587 192: ok 588 192: ok 589 192: ok 590 192: ok 591 192: ok 592 192: ok 593 192: ok 594 192: ok 595 192: ok 596 192: ok 597 193: # Unit tests for OBLogP and OBPSA 193: 1..7 193: ok 1 193: ok 2 # 1.4008 193: ok 3 # 29.46 193: ok 4 # 2.5815 193: ok 5 # 0 193: ok 6 # 2.0264 193: ok 7 # 29.1 194: # math: repeating each test 1000 times 194: # Testing MMFF94 Force Field... 194: # math: entering testBasics_vector3 194: ok 1 194: ok 2 194: ok 3 194: ok 4 194: ok 5 194: ok 6 194: ok 7 194: ok 8 194: ok 9 194: ok 10 194: ok 11 194: ok 12 194: ok 13 194: ok 14 194: ok 15 194: ok 16 194: ok 17 194: ok 18 194: ok 19 194: ok 20 194: ok 21 194: ok 22 194: ok 23 194: ok 24 194: ok 25 194: ok 26 194: ok 27 194: ok 28 194: ok 29 194: ok 30 194: ok 31 194: ok 32 194: ok 33 194: ok 34 194: ok 35 194: ok 36 194: ok 37 194: ok 38 194: ok 39 194: ok 40 194: ok 41 194: ok 42 194: ok 43 194: ok 44 194: ok 45 194: ok 46 194: ok 47 194: ok 48 194: ok 49 194: ok 50 194: ok 51 194: ok 52 194: ok 53 194: ok 54 194: ok 55 194: ok 56 194: ok 57 194: ok 58 194: ok 59 194: ok 60 194: ok 61 194: ok 62 194: ok 63 194: ok 64 194: ok 65 194: ok 66 194: ok 67 194: ok 68 194: ok 69 194: ok 70 194: ok 71 194: ok 72 194: ok 73 194: ok 74 194: ok 75 194: ok 76 194: ok 77 194: ok 78 194: ok 79 194: ok 80 194: ok 81 194: ok 82 194: ok 83 194: ok 84 194: ok 85 194: ok 86 194: ok 87 194: ok 88 194: ok 89 194: ok 90 194: ok 91 194: ok 92 194: ok 93 194: ok 94 194: ok 95 194: ok 96 194: ok 97 194: ok 98 194: ok 99 194: ok 100 194: ok 101 194: ok 102 194: ok 103 194: ok 104 194: ok 105 194: ok 106 194: ok 107 194: ok 108 194: ok 109 194: ok 110 194: ok 111 194: ok 112 194: ok 113 194: ok 114 194: ok 115 194: ok 116 194: ok 117 194: ok 118 194: ok 119 194: ok 120 194: ok 121 194: ok 122 194: ok 123 194: ok 124 194: ok 125 194: ok 126 194: ok 127 194: ok 128 194: ok 129 194: ok 130 194: ok 131 194: ok 132 194: ok 133 194: ok 134 194: ok 135 194: ok 136 194: ok 137 194: ok 138 194: ok 139 194: ok 140 194: ok 141 194: ok 142 194: ok 143 194: ok 144 194: ok 145 194: ok 146 194: ok 147 194: ok 148 194: ok 149 194: ok 150 194: ok 151 194: ok 152 194: ok 153 194: ok 154 194: ok 155 194: ok 156 194: ok 157 194: ok 158 194: ok 159 194: ok 160 194: ok 161 194: ok 162 194: ok 163 194: ok 164 194: ok 165 194: ok 166 194: ok 167 194: ok 168 194: ok 169 194: ok 170 194: ok 171 194: ok 172 194: ok 173 194: ok 174 194: ok 175 194: ok 176 194: ok 177 194: ok 178 194: ok 179 194: ok 180 194: ok 181 194: ok 182 194: ok 183 194: ok 184 194: ok 185 194: ok 186 194: ok 187 194: ok 188 194: ok 189 194: ok 190 194: ok 191 194: ok 192 194: ok 193 194: ok 194 194: ok 195 194: ok 196 194: ok 197 194: ok 198 194: ok 199 194: ok 200 194: ok 201 194: ok 202 194: ok 203 194: ok 204 194: ok 205 194: ok 206 194: ok 207 194: ok 208 194: ok 209 194: ok 210 194: ok 211 194: ok 212 194: ok 213 194: ok 214 194: ok 215 194: ok 216 194: ok 217 194: ok 218 194: ok 219 194: ok 220 194: ok 221 194: ok 222 194: ok 223 194: ok 224 194: ok 225 194: ok 226 194: ok 227 194: ok 228 194: ok 229 194: ok 230 194: ok 231 194: ok 232 194: ok 233 194: ok 234 194: ok 235 194: ok 236 194: ok 237 194: ok 238 194: ok 239 194: ok 240 194: ok 241 194: ok 242 194: ok 243 194: ok 244 194: ok 245 194: ok 246 194: ok 247 194: ok 248 194: ok 249 194: ok 250 194: ok 251 194: ok 252 194: ok 253 194: ok 254 194: ok 255 194: ok 256 194: ok 257 194: ok 258 194: ok 259 194: ok 260 194: ok 261 194: ok 262 194: ok 263 194: ok 264 194: ok 265 194: ok 266 194: ok 267 194: ok 268 194: ok 269 194: ok 270 194: ok 271 194: ok 272 194: ok 273 194: ok 274 194: ok 275 194: ok 276 194: ok 277 194: ok 278 194: ok 279 194: ok 280 194: ok 281 194: ok 282 194: ok 283 194: ok 284 194: ok 285 194: ok 286 194: ok 287 194: ok 288 194: ok 289 194: ok 290 194: ok 291 194: ok 292 194: ok 293 194: ok 294 194: ok 295 194: ok 296 194: ok 297 194: ok 298 194: ok 299 194: ok 300 194: ok 301 194: ok 302 194: ok 303 194: ok 304 194: ok 305 194: ok 306 194: ok 307 194: ok 308 194: ok 309 194: ok 310 194: ok 311 194: ok 312 194: ok 313 194: ok 314 194: ok 315 194: ok 316 194: ok 317 194: ok 318 194: ok 319 194: ok 320 194: ok 321 194: ok 322 194: ok 323 194: ok 324 194: ok 325 194: ok 326 194: ok 327 194: ok 328 194: ok 329 194: ok 330 194: ok 331 194: ok 332 194: ok 333 194: ok 334 194: ok 335 194: ok 336 194: ok 337 194: ok 338 194: ok 339 194: ok 340 194: ok 341 194: ok 342 194: ok 343 194: ok 344 194: ok 345 194: ok 346 194: ok 347 194: ok 348 194: ok 349 194: ok 350 194: ok 351 194: ok 352 194: ok 353 194: ok 354 194: ok 355 194: ok 356 194: ok 357 194: ok 358 194: ok 359 194: ok 360 194: ok 361 194: ok 362 194: ok 363 194: ok 364 194: ok 365 194: ok 366 194: ok 367 194: ok 368 194: ok 369 194: ok 370 194: ok 371 194: ok 372 194: ok 373 194: ok 374 194: ok 375 194: ok 376 194: ok 377 194: ok 378 194: ok 379 194: ok 380 194: ok 381 194: ok 382 194: ok 383 194: ok 384 194: ok 385 194: ok 386 194: ok 387 194: ok 388 194: ok 389 194: ok 390 194: ok 391 194: ok 392 194: ok 393 194: ok 394 194: ok 395 194: ok 396 194: ok 397 194: ok 398 194: ok 399 194: ok 400 194: ok 401 194: ok 402 194: ok 403 194: ok 404 194: ok 405 194: ok 406 194: ok 407 194: ok 408 194: ok 409 194: ok 410 194: ok 411 194: ok 412 194: ok 413 194: ok 414 194: ok 415 194: ok 416 194: ok 417 194: ok 418 194: ok 419 194: ok 420 194: ok 421 194: ok 422 194: ok 423 194: ok 424 194: ok 425 194: ok 426 194: ok 427 194: ok 428 194: ok 429 194: ok 430 194: ok 431 194: ok 432 194: ok 433 194: ok 434 194: ok 435 194: ok 436 194: ok 437 194: ok 438 194: ok 439 194: ok 440 194: ok 441 194: ok 442 194: ok 443 194: ok 444 194: ok 445 194: ok 446 194: ok 447 194: ok 448 194: ok 449 194: ok 450 194: ok 451 194: ok 452 194: ok 453 194: ok 454 194: ok 455 194: ok 456 194: ok 457 194: ok 458 194: ok 459 194: ok 460 194: ok 461 194: ok 462 194: ok 463 194: ok 464 194: ok 465 194: ok 466 194: ok 467 194: ok 468 194: ok 469 194: ok 470 194: ok 471 194: ok 472 194: ok 473 194: ok 474 194: ok 475 194: ok 476 194: ok 477 194: ok 478 194: ok 479 194: ok 480 194: ok 481 194: ok 482 194: ok 483 194: ok 484 194: ok 485 194: ok 486 194: ok 487 194: ok 488 194: ok 489 194: ok 490 194: ok 491 194: ok 492 194: ok 493 194: ok 494 194: ok 495 194: ok 496 194: ok 497 194: ok 498 194: ok 499 194: ok 500 194: ok 501 194: ok 502 194: ok 503 194: ok 504 194: ok 505 194: ok 506 194: ok 507 194: ok 508 194: ok 509 194: ok 510 194: ok 511 194: ok 512 194: ok 513 194: ok 514 194: ok 515 194: ok 516 194: ok 517 194: ok 518 194: ok 519 194: ok 520 194: ok 521 194: ok 522 194: ok 523 194: ok 524 194: ok 525 194: ok 526 194: ok 527 194: ok 528 194: ok 529 194: ok 530 194: ok 531 194: ok 532 194: ok 533 194: ok 534 194: ok 535 194: ok 536 194: ok 537 194: ok 538 194: ok 539 194: ok 540 194: ok 541 194: ok 542 194: ok 543 194: ok 544 194: ok 545 194: ok 546 194: ok 547 194: ok 548 194: ok 549 194: ok 550 194: ok 551 194: ok 552 194: ok 553 194: ok 554 194: ok 555 194: ok 556 194: ok 557 194: ok 558 194: ok 559 194: ok 560 194: ok 561 194: ok 562 194: ok 563 194: ok 564 194: ok 565 194: ok 566 194: ok 567 194: ok 568 194: ok 569 194: ok 570 194: ok 571 194: ok 572 194: ok 573 194: ok 574 194: ok 575 194: ok 576 194: ok 577 194: ok 578 194: ok 579 194: ok 580 194: ok 581 194: ok 582 194: ok 583 194: ok 584 194: ok 585 194: ok 586 194: ok 587 194: ok 588 194: ok 589 194: ok 590 194: ok 591 194: ok 592 194: ok 593 194: ok 594 194: ok 595 194: ok 596 194: ok 597 194: ok 598 194: ok 599 194: ok 600 194: ok 601 194: ok 602 194: ok 603 194: ok 604 194: ok 605 194: ok 606 194: ok 607 194: ok 608 194: ok 609 194: ok 610 194: ok 611 194: ok 612 194: ok 613 194: ok 614 194: ok 615 194: ok 616 194: ok 617 194: ok 618 194: ok 619 194: ok 620 194: ok 621 194: ok 622 194: ok 623 194: ok 624 194: ok 625 194: ok 626 194: ok 627 194: ok 628 194: ok 629 194: ok 630 194: ok 631 194: ok 632 194: ok 633 194: ok 634 194: ok 635 194: ok 636 194: ok 637 194: ok 638 194: ok 639 194: ok 640 194: ok 641 194: ok 642 194: ok 643 194: ok 644 194: ok 645 194: ok 646 194: ok 647 194: ok 648 194: ok 649 194: ok 650 194: ok 651 194: ok 652 194: ok 653 194: ok 654 194: ok 655 194: ok 656 194: ok 657 194: ok 658 194: ok 659 194: ok 660 194: ok 661 194: ok 662 194: ok 663 194: ok 664 194: ok 665 194: ok 666 194: ok 667 194: ok 668 194: ok 669 194: ok 670 194: ok 671 194: ok 672 194: ok 673 194: ok 674 194: ok 675 194: ok 676 194: ok 677 194: ok 678 194: ok 679 194: ok 680 194: ok 681 194: ok 682 194: ok 683 194: ok 684 194: ok 685 194: ok 686 194: ok 687 194: ok 688 194: ok 689 194: ok 690 194: ok 691 194: ok 692 194: ok 693 194: ok 694 194: ok 695 194: ok 696 194: ok 697 194: ok 698 194: ok 699 194: ok 700 194: ok 701 194: ok 702 194: ok 703 194: ok 704 194: ok 705 194: ok 706 194: ok 707 194: ok 708 194: ok 709 194: ok 710 194: ok 711 194: ok 712 194: ok 713 194: ok 714 194: ok 715 194: ok 716 194: ok 717 194: ok 718 194: ok 719 194: ok 720 194: ok 721 194: ok 722 194: ok 723 194: ok 724 194: ok 725 194: ok 726 194: ok 727 194: ok 728 194: ok 729 194: ok 730 194: ok 731 194: ok 732 194: ok 733 194: ok 734 194: ok 735 194: ok 736 194: ok 737 194: ok 738 194: ok 739 194: ok 740 194: ok 741 194: ok 742 194: ok 743 194: ok 744 194: ok 745 194: ok 746 194: ok 747 194: ok 748 194: ok 749 194: ok 750 194: ok 751 194: ok 752 194: ok 753 194: ok 754 194: ok 755 194: ok 756 194: ok 757 194: ok 758 194: ok 759 194: ok 760 194: ok 761 194: ok 762 194: ok 763 194: ok 764 194: ok 765 194: ok 766 194: ok 767 194: ok 768 194: ok 769 194: ok 770 194: ok 771 194: ok 772 194: ok 773 194: ok 774 194: ok 775 194: ok 776 194: ok 777 194: ok 778 194: ok 779 194: ok 780 194: ok 781 194: ok 782 194: ok 783 194: ok 784 194: ok 785 194: ok 786 194: ok 787 194: ok 788 194: ok 789 194: ok 790 194: ok 791 194: ok 792 194: ok 793 194: ok 794 194: ok 795 194: ok 796 194: ok 797 194: ok 798 194: ok 799 194: ok 800 194: ok 801 194: ok 802 194: ok 803 194: ok 804 194: ok 805 194: ok 806 194: ok 807 194: ok 808 194: ok 809 194: ok 810 194: ok 811 194: ok 812 194: ok 813 194: ok 814 194: ok 815 194: ok 816 194: ok 817 194: ok 818 194: ok 819 194: ok 820 194: ok 821 194: ok 822 194: ok 823 194: ok 824 194: ok 825 194: ok 826 194: ok 827 194: ok 828 194: ok 829 194: ok 830 194: ok 831 194: ok 832 194: ok 833 194: ok 834 194: ok 835 194: ok 836 194: ok 837 194: ok 838 194: ok 839 194: ok 840 194: ok 841 194: ok 842 194: ok 843 194: ok 844 194: ok 845 194: ok 846 194: ok 847 194: ok 848 194: ok 849 194: ok 850 194: ok 851 194: ok 852 194: ok 853 194: ok 854 194: ok 855 194: ok 856 194: ok 857 194: ok 858 194: ok 859 194: ok 860 194: ok 861 194: ok 862 194: ok 863 194: ok 864 194: ok 865 194: ok 866 194: ok 867 194: ok 868 194: ok 869 194: ok 870 194: ok 871 194: ok 872 194: ok 873 194: ok 874 194: ok 875 194: ok 876 194: ok 877 194: ok 878 194: ok 879 194: ok 880 194: ok 881 194: ok 882 194: ok 883 194: ok 884 194: ok 885 194: ok 886 194: ok 887 194: ok 888 194: ok 889 194: ok 890 194: ok 891 194: ok 892 194: ok 893 194: ok 894 194: ok 895 194: ok 896 194: ok 897 194: ok 898 194: ok 899 194: ok 900 194: ok 901 194: ok 902 194: ok 903 194: ok 904 194: ok 905 194: ok 906 194: ok 907 194: ok 908 194: ok 909 194: ok 910 194: ok 911 194: ok 912 194: ok 913 194: ok 914 194: ok 915 194: ok 916 194: ok 917 194: ok 918 194: ok 919 194: ok 920 194: ok 921 194: ok 922 194: ok 923 194: ok 924 194: ok 925 194: ok 926 194: ok 927 194: ok 928 194: ok 929 194: ok 930 194: ok 931 194: ok 932 194: ok 933 194: ok 934 194: ok 935 194: ok 936 194: ok 937 194: ok 938 194: ok 939 194: ok 940 194: ok 941 194: ok 942 194: ok 943 194: ok 944 194: ok 945 194: ok 946 194: ok 947 194: ok 948 194: ok 949 194: ok 950 194: ok 951 194: ok 952 194: ok 953 194: ok 954 194: ok 955 194: ok 956 194: ok 957 194: ok 958 194: ok 959 194: ok 960 194: ok 961 194: ok 962 194: ok 963 194: ok 964 194: ok 965 194: ok 966 194: ok 967 194: ok 968 194: ok 969 194: ok 970 194: ok 971 194: ok 972 194: ok 973 194: ok 974 194: ok 975 194: ok 976 194: ok 977 194: ok 978 194: ok 979 194: ok 980 194: ok 981 194: ok 982 194: ok 983 194: ok 984 194: ok 985 194: ok 986 194: ok 987 194: ok 988 194: ok 989 194: ok 990 194: ok 991 194: ok 992 194: ok 993 194: ok 994 194: ok 995 194: ok 996 194: ok 997 194: ok 998 194: ok 999 194: ok 1000 194: ok 1001 194: ok 1002 194: ok 1003 194: ok 1004 194: ok 1005 194: ok 1006 194: ok 1007 194: ok 1008 194: ok 1009 194: ok 1010 194: ok 1011 194: ok 1012 194: ok 1013 194: ok 1014 194: ok 1015 194: ok 1016 194: ok 1017 194: ok 1018 194: ok 1019 194: ok 1020 194: ok 1021 194: ok 1022 194: ok 1023 194: ok 1024 194: ok 1025 194: ok 1026 194: ok 1027 194: ok 1028 194: ok 1029 194: ok 1030 194: ok 1031 194: ok 1032 194: ok 1033 194: ok 1034 194: ok 1035 194: ok 1036 194: ok 1037 194: ok 1038 194: ok 1039 194: ok 1040 194: ok 1041 194: ok 1042 194: ok 1043 194: ok 1044 194: ok 1045 194: ok 1046 194: ok 1047 194: ok 1048 194: ok 1049 194: ok 1050 194: ok 1051 194: ok 1052 194: ok 1053 194: ok 1054 194: ok 1055 194: ok 1056 194: ok 1057 194: ok 1058 194: ok 1059 194: ok 1060 194: ok 1061 194: ok 1062 194: ok 1063 194: ok 1064 194: ok 1065 194: ok 1066 194: ok 1067 194: ok 1068 194: ok 1069 194: ok 1070 194: ok 1071 194: ok 1072 194: ok 1073 194: ok 1074 194: ok 1075 194: ok 1076 194: ok 1077 194: ok 1078 194: ok 1079 194: ok 1080 194: ok 1081 194: ok 1082 194: ok 1083 194: ok 1084 194: ok 1085 194: ok 1086 194: ok 1087 194: ok 1088 194: ok 1089 194: ok 1090 194: ok 1091 194: ok 1092 194: ok 1093 194: ok 1094 194: ok 1095 194: ok 1096 194: ok 1097 194: ok 1098 194: ok 1099 194: ok 1100 194: ok 1101 194: ok 1102 194: ok 1103 194: ok 1104 194: ok 1105 194: ok 1106 194: ok 1107 194: ok 1108 194: ok 1109 194: ok 1110 194: ok 1111 194: ok 1112 194: ok 1113 194: ok 1114 194: ok 1115 194: ok 1116 194: ok 1117 194: ok 1118 194: ok 1119 194: ok 1120 194: ok 1121 194: ok 1122 194: ok 1123 194: ok 1124 194: ok 1125 194: ok 1126 194: ok 1127 194: ok 1128 194: ok 1129 194: ok 1130 194: ok 1131 194: ok 1132 194: ok 1133 194: ok 1134 194: ok 1135 194: ok 1136 194: ok 1137 194: ok 1138 194: ok 1139 194: ok 1140 194: ok 1141 194: ok 1142 194: ok 1143 194: ok 1144 194: ok 1145 194: ok 1146 194: ok 1147 194: ok 1148 194: ok 1149 194: ok 1150 194: ok 1151 194: ok 1152 194: ok 1153 194: ok 1154 194: ok 1155 194: ok 1156 194: ok 1157 194: ok 1158 194: ok 1159 194: ok 1160 194: ok 1161 194: ok 1162 194: ok 1163 194: ok 1164 194: ok 1165 194: ok 1166 194: ok 1167 194: ok 1168 194: ok 1169 194: ok 1170 194: ok 1171 194: ok 1172 194: ok 1173 194: ok 1174 194: ok 1175 194: ok 1176 194: ok 1177 194: ok 1178 194: ok 1179 194: ok 1180 194: ok 1181 194: ok 1182 194: ok 1183 194: ok 1184 194: ok 1185 194: ok 1186 194: ok 1187 194: ok 1188 194: ok 1189 194: ok 1190 194: ok 1191 194: ok 1192 194: ok 1193 194: ok 1194 194: ok 1195 194: ok 1196 194: ok 1197 194: ok 1198 194: ok 1199 194: ok 1200 194: ok 1201 194: ok 1202 194: ok 1203 194: ok 1204 194: ok 1205 194: ok 1206 194: ok 1207 194: ok 1208 194: ok 1209 194: ok 1210 194: ok 1211 194: ok 1212 194: ok 1213 194: ok 1214 194: ok 1215 194: ok 1216 194: ok 1217 194: ok 1218 194: ok 1219 194: ok 1220 194: ok 1221 194: ok 1222 194: ok 1223 194: ok 1224 194: ok 1225 194: ok 1226 194: ok 1227 194: ok 1228 194: ok 1229 194: ok 1230 194: ok 1231 194: ok 1232 194: ok 1233 194: ok 1234 194: ok 1235 194: ok 1236 194: ok 1237 194: ok 1238 194: ok 1239 194: ok 1240 194: ok 1241 194: ok 1242 194: ok 1243 194: ok 1244 194: ok 1245 194: ok 1246 194: ok 1247 194: ok 1248 194: ok 1249 194: ok 1250 194: ok 1251 194: ok 1252 194: ok 1253 194: ok 1254 194: ok 1255 194: ok 1256 194: ok 1257 194: ok 1258 194: ok 1259 194: ok 1260 194: ok 1261 194: ok 1262 194: ok 1263 194: ok 1264 194: ok 1265 194: ok 1266 194: ok 1267 194: ok 1268 194: ok 1269 194: ok 1270 194: ok 1271 194: ok 1272 194: ok 1273 194: ok 1274 194: ok 1275 194: ok 1276 194: ok 1277 194: ok 1278 194: ok 1279 194: ok 1280 194: ok 1281 194: ok 1282 194: ok 1283 194: ok 1284 194: ok 1285 194: ok 1286 194: ok 1287 194: ok 1288 194: ok 1289 194: ok 1290 194: ok 1291 194: ok 1292 194: ok 1293 194: ok 1294 194: ok 1295 194: ok 1296 194: ok 1297 194: ok 1298 194: ok 1299 194: ok 1300 194: ok 1301 194: ok 1302 194: ok 1303 194: ok 1304 194: ok 1305 194: ok 1306 194: ok 1307 194: ok 1308 194: ok 1309 194: ok 1310 194: ok 1311 194: ok 1312 194: ok 1313 194: ok 1314 194: ok 1315 194: ok 1316 194: ok 1317 194: ok 1318 194: ok 1319 194: ok 1320 194: ok 1321 194: ok 1322 194: ok 1323 194: ok 1324 194: ok 1325 194: ok 1326 194: ok 1327 194: ok 1328 194: ok 1329 194: ok 1330 194: ok 1331 194: ok 1332 194: ok 1333 194: ok 1334 194: ok 1335 194: ok 1336 194: ok 1337 194: ok 1338 194: ok 1339 194: ok 1340 194: ok 1341 194: ok 1342 194: ok 1343 194: ok 1344 194: ok 1345 194: ok 1346 194: ok 1347 194: ok 1348 194: ok 1349 194: ok 1350 194: ok 1351 194: ok 1352 194: ok 1353 194: ok 1354 194: ok 1355 194: ok 1356 194: ok 1357 194: ok 1358 194: ok 1359 194: ok 1360 194: ok 1361 194: ok 1362 194: ok 1363 194: ok 1364 194: ok 1365 194: ok 1366 194: ok 1367 194: ok 1368 194: ok 1369 194: ok 1370 194: ok 1371 194: ok 1372 194: ok 1373 194: ok 1374 194: ok 1375 194: ok 1376 194: ok 1377 194: ok 1378 194: ok 1379 194: ok 1380 194: ok 1381 194: ok 1382 194: ok 1383 194: ok 1384 194: ok 1385 194: ok 1386 194: ok 1387 194: ok 1388 194: ok 1389 194: ok 1390 194: ok 1391 194: ok 1392 194: ok 1393 194: ok 1394 194: ok 1395 194: ok 1396 194: ok 1397 194: ok 1398 194: ok 1399 194: ok 1400 194: ok 1401 194: ok 1402 194: ok 1403 194: ok 1404 194: ok 1405 194: ok 1406 194: ok 1407 194: ok 1408 194: ok 1409 194: ok 1410 194: ok 1411 194: ok 1412 194: ok 1413 194: ok 1414 194: ok 1415 194: ok 1416 194: ok 1417 194: ok 1418 194: ok 1419 194: ok 1420 194: ok 1421 194: ok 1422 194: ok 1423 194: ok 1424 194: ok 1425 194: ok 1426 194: ok 1427 194: ok 1428 194: ok 1429 194: ok 1430 194: ok 1431 194: ok 1432 194: ok 1433 194: ok 1434 194: ok 1435 194: ok 1436 194: ok 1437 194: ok 1438 194: ok 1439 194: ok 1440 194: ok 1441 194: ok 1442 194: ok 1443 194: ok 1444 194: ok 1445 194: ok 1446 194: ok 1447 194: ok 1448 194: ok 1449 194: ok 1450 194: ok 1451 194: ok 1452 194: ok 1453 194: ok 1454 194: ok 1455 194: ok 1456 194: ok 1457 194: ok 1458 194: ok 1459 194: ok 1460 194: ok 1461 194: ok 1462 194: ok 1463 194: ok 1464 194: ok 1465 194: ok 1466 194: ok 1467 194: ok 1468 194: ok 1469 194: ok 1470 194: ok 1471 194: ok 1472 194: ok 1473 194: ok 1474 194: ok 1475 194: ok 1476 194: ok 1477 194: ok 1478 194: ok 1479 194: ok 1480 194: ok 1481 194: ok 1482 194: ok 1483 194: ok 1484 194: ok 1485 194: ok 1486 194: ok 1487 194: ok 1488 194: ok 1489 194: ok 1490 194: ok 1491 194: ok 1492 194: ok 1493 194: ok 1494 194: ok 1495 194: ok 1496 194: ok 1497 194: ok 1498 194: ok 1499 194: ok 1500 194: ok 1501 194: ok 1502 194: ok 1503 194: ok 1504 194: ok 1505 194: ok 1506 194: ok 1507 194: ok 1508 194: ok 1509 194: ok 1510 194: ok 1511 194: ok 1512 194: ok 1513 194: ok 1514 194: ok 1515 194: ok 1516 194: ok 1517 194: ok 1518 194: ok 1519 194: ok 1520 194: ok 1521 194: ok 1522 194: ok 1523 194: ok 1524 194: ok 1525 194: ok 1526 194: ok 1527 194: ok 1528 194: ok 1529 194: ok 1530 194: ok 1531 194: ok 1532 194: ok 1533 194: ok 1534 194: ok 1535 194: ok 1536 194: ok 1537 194: ok 1538 194: ok 1539 194: ok 1540 194: ok 1541 194: ok 1542 194: ok 1543 194: ok 1544 194: ok 1545 194: ok 1546 194: ok 1547 194: ok 1548 194: ok 1549 194: ok 1550 194: ok 1551 194: ok 1552 194: ok 1553 194: ok 1554 194: ok 1555 194: ok 1556 194: ok 1557 194: ok 1558 194: ok 1559 194: ok 1560 194: ok 1561 194: ok 1562 194: ok 1563 194: ok 1564 194: ok 1565 194: ok 1566 194: ok 1567 194: ok 1568 194: ok 1569 194: ok 1570 194: ok 1571 194: ok 1572 194: ok 1573 194: ok 1574 194: ok 1575 194: ok 1576 194: ok 1577 194: ok 1578 194: ok 1579 194: ok 1580 194: ok 1581 194: ok 1582 194: ok 1583 194: ok 1584 194: ok 1585 194: ok 1586 194: ok 1587 194: ok 1588 194: ok 1589 194: ok 1590 194: ok 1591 194: ok 1592 194: ok 1593 194: ok 1594 194: ok 1595 194: ok 1596 194: ok 1597 194: ok 1598 194: ok 1599 194: ok 1600 194: ok 1601 194: ok 1602 194: ok 1603 194: ok 1604 194: ok 1605 194: ok 1606 194: ok 1607 194: ok 1608 194: ok 1609 194: ok 1610 194: ok 1611 194: ok 1612 194: ok 1613 194: ok 1614 194: ok 1615 194: ok 1616 194: ok 1617 194: ok 1618 194: ok 1619 194: ok 1620 194: ok 1621 194: ok 1622 194: ok 1623 194: ok 1624 194: ok 1625 194: ok 1626 194: ok 1627 194: ok 1628 194: ok 1629 194: ok 1630 194: ok 1631 194: ok 1632 194: ok 1633 194: ok 1634 194: ok 1635 194: ok 1636 194: ok 1637 194: ok 1638 194: ok 1639 194: ok 1640 194: ok 1641 194: ok 1642 194: ok 1643 194: ok 1644 194: ok 1645 194: ok 1646 194: ok 1647 194: ok 1648 194: ok 1649 194: ok 1650 194: ok 1651 194: ok 1652 194: ok 1653 194: ok 1654 194: ok 1655 194: ok 1656 194: ok 1657 194: ok 1658 194: ok 1659 194: ok 1660 194: ok 1661 194: ok 1662 194: ok 1663 194: ok 1664 194: ok 1665 194: ok 1666 194: ok 1667 194: ok 1668 194: ok 1669 194: ok 1670 194: ok 1671 194: ok 1672 194: ok 1673 194: ok 1674 194: ok 1675 194: ok 1676 194: ok 1677 194: ok 1678 194: ok 1679 194: ok 1680 194: ok 1681 194: ok 1682 194: ok 1683 194: ok 1684 194: ok 1685 194: ok 1686 194: ok 1687 194: ok 1688 194: ok 1689 194: ok 1690 194: ok 1691 194: ok 1692 194: ok 1693 194: ok 1694 194: ok 1695 194: ok 1696 194: ok 1697 194: ok 1698 194: ok 1699 194: ok 1700 194: ok 1701 194: ok 1702 194: ok 1703 194: ok 1704 194: ok 1705 194: ok 1706 194: ok 1707 194: ok 1708 194: ok 1709 194: ok 1710 194: ok 1711 194: ok 1712 194: ok 1713 194: ok 1714 194: ok 1715 194: ok 1716 194: ok 1717 194: ok 1718 194: ok 1719 194: ok 1720 194: ok 1721 194: ok 1722 194: ok 1723 194: ok 1724 194: ok 1725 194: ok 1726 194: ok 1727 194: ok 1728 194: ok 1729 194: ok 1730 194: ok 1731 194: ok 1732 194: ok 1733 194: ok 1734 194: ok 1735 194: ok 1736 194: ok 1737 194: ok 1738 194: ok 1739 194: ok 1740 194: ok 1741 194: ok 1742 194: ok 1743 194: ok 1744 194: ok 1745 194: ok 1746 194: ok 1747 194: ok 1748 194: ok 1749 194: ok 1750 194: ok 1751 194: ok 1752 194: ok 1753 194: ok 1754 194: ok 1755 194: ok 1756 194: ok 1757 194: ok 1758 194: ok 1759 194: ok 1760 194: ok 1761 194: ok 1762 194: ok 1763 194: ok 1764 194: ok 1765 194: ok 1766 194: ok 1767 194: ok 1768 194: ok 1769 194: ok 1770 194: ok 1771 194: ok 1772 194: ok 1773 194: ok 1774 194: ok 1775 194: ok 1776 194: ok 1777 194: ok 1778 194: ok 1779 194: ok 1780 194: ok 1781 194: ok 1782 194: ok 1783 194: ok 1784 194: ok 1785 194: ok 1786 194: ok 1787 194: ok 1788 194: ok 1789 194: ok 1790 194: ok 1791 194: ok 1792 194: ok 1793 194: ok 1794 194: ok 1795 194: ok 1796 194: ok 1797 194: ok 1798 194: ok 1799 194: ok 1800 194: ok 1801 194: ok 1802 194: ok 1803 194: ok 1804 194: ok 1805 194: ok 1806 194: ok 1807 194: ok 1808 194: ok 1809 194: ok 1810 194: ok 1811 194: ok 1812 194: ok 1813 194: ok 1814 194: ok 1815 194: ok 1816 194: ok 1817 194: ok 1818 194: ok 1819 194: ok 1820 194: ok 1821 194: ok 1822 194: ok 1823 194: ok 1824 194: ok 1825 194: ok 1826 194: ok 1827 194: ok 1828 194: ok 1829 194: ok 1830 194: ok 1831 194: ok 1832 194: ok 1833 194: ok 1834 194: ok 1835 194: ok 1836 194: ok 1837 194: ok 1838 194: ok 1839 194: ok 1840 194: ok 1841 194: ok 1842 194: ok 1843 194: ok 1844 194: ok 1845 194: ok 1846 194: ok 1847 194: ok 1848 194: ok 1849 194: ok 1850 194: ok 1851 194: ok 1852 194: ok 1853 194: ok 1854 194: ok 1855 194: ok 1856 194: ok 1857 194: ok 1858 194: ok 1859 194: ok 1860 194: ok 1861 194: ok 1862 194: ok 1863 194: ok 1864 194: ok 1865 194: ok 1866 194: ok 1867 194: ok 1868 194: ok 1869 194: ok 1870 194: ok 1871 194: ok 1872 194: ok 1873 194: ok 1874 194: ok 1875 194: ok 1876 194: ok 1877 194: ok 1878 194: ok 1879 194: ok 1880 194: ok 1881 194: ok 1882 194: ok 1883 194: ok 1884 194: ok 1885 194: ok 1886 194: ok 1887 194: ok 1888 194: ok 1889 194: ok 1890 194: ok 1891 194: ok 1892 194: ok 1893 194: ok 1894 194: ok 1895 194: ok 1896 194: ok 1897 194: ok 1898 194: ok 1899 194: ok 1900 194: ok 1901 194: ok 1902 194: ok 1903 194: ok 1904 194: ok 1905 194: ok 1906 194: ok 1907 194: ok 1908 194: ok 1909 194: ok 1910 194: ok 1911 194: ok 1912 194: ok 1913 194: ok 1914 194: ok 1915 194: ok 1916 194: ok 1917 194: ok 1918 194: ok 1919 194: ok 1920 194: ok 1921 194: ok 1922 194: ok 1923 194: ok 1924 194: ok 1925 194: ok 1926 194: ok 1927 194: ok 1928 194: ok 1929 194: ok 1930 194: ok 1931 194: ok 1932 194: ok 1933 194: ok 1934 194: ok 1935 194: ok 1936 194: ok 1937 194: ok 1938 194: ok 1939 194: ok 1940 194: ok 1941 194: ok 1942 194: ok 1943 194: ok 1944 194: ok 1945 194: ok 1946 194: ok 1947 194: ok 1948 194: ok 1949 194: ok 1950 194: ok 1951 194: ok 1952 194: ok 1953 194: ok 1954 194: ok 1955 194: ok 1956 194: ok 1957 194: ok 1958 194: ok 1959 194: ok 1960 194: ok 1961 194: ok 1962 194: ok 1963 194: ok 1964 194: ok 1965 194: ok 1966 194: ok 1967 194: ok 1968 194: ok 1969 194: ok 1970 194: ok 1971 194: ok 1972 194: ok 1973 194: ok 1974 194: ok 1975 194: ok 1976 194: ok 1977 194: ok 1978 194: ok 1979 194: ok 1980 194: ok 1981 194: ok 1982 194: ok 1983 194: ok 1984 194: ok 1985 194: ok 1986 194: ok 1987 194: ok 1988 194: ok 1989 194: ok 1990 194: ok 1991 194: ok 1992 194: ok 1993 194: ok 1994 194: ok 1995 194: ok 1996 194: ok 1997 194: ok 1998 194: ok 1999 194: ok 2000 194: ok 2001 194: ok 2002 194: ok 2003 194: ok 2004 194: ok 2005 194: ok 2006 194: ok 2007 194: ok 2008 194: ok 2009 194: ok 2010 194: ok 2011 194: ok 2012 194: ok 2013 194: ok 2014 194: ok 2015 194: ok 2016 194: ok 2017 194: ok 2018 194: ok 2019 194: ok 2020 194: ok 2021 194: ok 2022 194: ok 2023 194: ok 2024 194: ok 2025 194: ok 2026 194: ok 2027 194: ok 2028 194: ok 2029 194: ok 2030 194: ok 2031 194: ok 2032 194: ok 2033 194: ok 2034 194: ok 2035 194: ok 2036 194: ok 2037 194: ok 2038 194: ok 2039 194: ok 2040 194: ok 2041 194: ok 2042 194: ok 2043 194: ok 2044 194: ok 2045 194: ok 2046 194: ok 2047 194: ok 2048 194: ok 2049 194: ok 2050 194: ok 2051 194: ok 2052 194: ok 2053 194: ok 2054 194: ok 2055 194: ok 2056 194: ok 2057 194: ok 2058 194: ok 2059 194: ok 2060 194: ok 2061 194: ok 2062 194: ok 2063 194: ok 2064 194: ok 2065 194: ok 2066 194: ok 2067 194: ok 2068 194: ok 2069 194: ok 2070 194: ok 2071 194: ok 2072 194: ok 2073 194: ok 2074 194: ok 2075 194: ok 2076 194: ok 2077 194: ok 2078 194: ok 2079 194: ok 2080 194: ok 2081 194: ok 2082 194: ok 2083 194: ok 2084 194: ok 2085 194: ok 2086 194: ok 2087 194: ok 2088 194: ok 2089 194: ok 2090 194: ok 2091 194: ok 2092 194: ok 2093 194: ok 2094 194: ok 2095 194: ok 2096 194: ok 2097 194: ok 2098 194: ok 2099 194: ok 2100 194: ok 2101 194: ok 2102 194: ok 2103 194: ok 2104 194: ok 2105 194: ok 2106 194: ok 2107 194: ok 2108 194: ok 2109 194: ok 2110 194: ok 2111 194: ok 2112 194: ok 2113 194: ok 2114 194: ok 2115 194: ok 2116 194: ok 2117 194: ok 2118 194: ok 2119 194: ok 2120 194: ok 2121 194: ok 2122 194: ok 2123 194: ok 2124 194: ok 2125 194: ok 2126 194: ok 2127 194: ok 2128 194: ok 2129 194: ok 2130 194: ok 2131 194: ok 2132 194: ok 2133 194: ok 2134 194: ok 2135 194: ok 2136 194: ok 2137 194: ok 2138 194: ok 2139 194: ok 2140 194: ok 2141 194: ok 2142 194: ok 2143 194: ok 2144 194: ok 2145 194: ok 2146 194: ok 2147 194: ok 2148 194: ok 2149 194: ok 2150 194: ok 2151 194: ok 2152 194: ok 2153 194: ok 2154 194: ok 2155 194: ok 2156 194: ok 2157 194: ok 2158 194: ok 2159 194: ok 2160 194: ok 2161 194: ok 2162 194: ok 2163 194: ok 2164 194: ok 2165 194: ok 2166 194: ok 2167 194: ok 2168 194: ok 2169 194: ok 2170 194: ok 2171 194: ok 2172 194: ok 2173 194: ok 2174 194: ok 2175 194: ok 2176 194: ok 2177 194: ok 2178 194: ok 2179 194: ok 2180 194: ok 2181 194: ok 2182 194: ok 2183 194: ok 2184 194: ok 2185 194: ok 2186 194: ok 2187 194: ok 2188 194: ok 2189 194: ok 2190 194: ok 2191 194: ok 2192 194: ok 2193 194: ok 2194 194: ok 2195 194: ok 2196 194: ok 2197 194: ok 2198 194: ok 2199 194: ok 2200 194: ok 2201 194: ok 2202 194: ok 2203 194: ok 2204 194: ok 2205 194: ok 2206 194: ok 2207 194: ok 2208 194: ok 2209 194: ok 2210 194: ok 2211 194: ok 2212 194: ok 2213 194: ok 2214 194: ok 2215 194: ok 2216 194: ok 2217 194: ok 2218 194: ok 2219 194: ok 2220 194: ok 2221 194: ok 2222 194: ok 2223 194: ok 2224 194: ok 2225 194: ok 2226 194: ok 2227 194: ok 2228 194: ok 2229 194: ok 2230 194: ok 2231 194: ok 2232 194: ok 2233 194: ok 2234 194: ok 2235 194: ok 2236 194: ok 2237 194: ok 2238 194: ok 2239 194: ok 2240 194: ok 2241 194: ok 2242 194: ok 2243 194: ok 2244 194: ok 2245 194: ok 2246 194: ok 2247 194: ok 2248 194: ok 2249 194: ok 2250 194: ok 2251 194: ok 2252 194: ok 2253 194: ok 2254 194: ok 2255 194: ok 2256 194: ok 2257 194: ok 2258 194: ok 2259 194: ok 2260 194: ok 2261 194: ok 2262 194: ok 2263 194: ok 2264 194: ok 2265 194: ok 2266 194: ok 2267 194: ok 2268 194: ok 2269 194: ok 2270 194: ok 2271 194: ok 2272 194: ok 2273 194: ok 2274 194: ok 2275 194: ok 2276 194: ok 2277 194: ok 2278 194: ok 2279 194: ok 2280 194: ok 2281 194: ok 2282 194: ok 2283 194: ok 2284 194: ok 2285 194: ok 2286 194: ok 2287 194: ok 2288 194: ok 2289 194: ok 2290 194: ok 2291 194: ok 2292 194: ok 2293 194: ok 2294 194: ok 2295 194: ok 2296 194: ok 2297 194: ok 2298 194: ok 2299 194: ok 2300 194: ok 2301 194: ok 2302 194: ok 2303 194: ok 2304 194: ok 2305 194: ok 2306 194: ok 2307 194: ok 2308 194: ok 2309 194: ok 2310 194: ok 2311 194: ok 2312 194: ok 2313 194: ok 2314 194: ok 2315 194: ok 2316 194: ok 2317 194: ok 2318 194: ok 2319 194: ok 2320 194: ok 2321 194: ok 2322 194: ok 2323 194: ok 2324 194: ok 2325 194: ok 2326 194: ok 2327 194: ok 2328 194: ok 2329 194: ok 2330 194: ok 2331 194: ok 2332 194: ok 2333 194: ok 2334 194: ok 2335 194: ok 2336 194: ok 2337 194: ok 2338 194: ok 2339 194: ok 2340 194: ok 2341 194: ok 2342 194: ok 2343 194: ok 2344 194: ok 2345 194: ok 2346 194: ok 2347 194: ok 2348 194: ok 2349 194: ok 2350 194: ok 2351 194: ok 2352 194: ok 2353 194: ok 2354 194: ok 2355 194: ok 2356 194: ok 2357 194: ok 2358 194: ok 2359 194: ok 2360 194: ok 2361 194: ok 2362 194: ok 2363 194: ok 2364 194: ok 2365 194: ok 2366 194: ok 2367 194: ok 2368 194: ok 2369 194: ok 2370 194: ok 2371 194: ok 2372 194: ok 2373 194: ok 2374 194: ok 2375 194: ok 2376 194: ok 2377 194: ok 2378 194: ok 2379 194: ok 2380 194: ok 2381 194: ok 2382 194: ok 2383 194: ok 2384 194: ok 2385 194: ok 2386 194: ok 2387 194: ok 2388 194: ok 2389 194: ok 2390 194: ok 2391 194: ok 2392 194: ok 2393 194: ok 2394 194: ok 2395 194: ok 2396 194: ok 2397 194: ok 2398 194: ok 2399 194: ok 2400 194: ok 2401 194: ok 2402 194: ok 2403 194: ok 2404 194: ok 2405 194: ok 2406 194: ok 2407 194: ok 2408 194: ok 2409 194: ok 2410 194: ok 2411 194: ok 2412 194: ok 2413 194: ok 2414 194: ok 2415 194: ok 2416 194: ok 2417 194: ok 2418 194: ok 2419 194: ok 2420 194: ok 2421 194: ok 2422 194: ok 2423 194: ok 2424 194: ok 2425 194: ok 2426 194: ok 2427 194: ok 2428 194: ok 2429 194: ok 2430 194: ok 2431 194: ok 2432 194: ok 2433 194: ok 2434 194: ok 2435 194: ok 2436 194: ok 2437 194: ok 2438 194: ok 2439 194: ok 2440 194: ok 2441 194: ok 2442 194: ok 2443 194: ok 2444 194: ok 2445 194: ok 2446 194: ok 2447 194: ok 2448 194: ok 2449 194: ok 2450 194: ok 2451 194: ok 2452 194: ok 2453 194: ok 2454 194: ok 2455 194: ok 2456 194: ok 2457 194: ok 2458 194: ok 2459 194: ok 2460 194: ok 2461 194: ok 2462 194: ok 2463 194: ok 2464 194: ok 2465 194: ok 2466 194: ok 2467 194: ok 2468 194: ok 2469 194: ok 2470 194: ok 2471 194: ok 2472 194: ok 2473 194: ok 2474 194: ok 2475 194: ok 2476 194: ok 2477 194: ok 2478 194: ok 2479 194: ok 2480 194: ok 2481 194: ok 2482 194: ok 2483 194: ok 2484 194: ok 2485 194: ok 2486 194: ok 2487 194: ok 2488 194: ok 2489 194: ok 2490 194: ok 2491 194: ok 2492 194: ok 2493 194: ok 2494 194: ok 2495 194: ok 2496 194: ok 2497 194: ok 2498 194: ok 2499 194: ok 2500 194: ok 2501 194: ok 2502 194: ok 2503 194: ok 2504 194: ok 2505 194: ok 2506 194: ok 2507 194: ok 2508 194: ok 2509 194: ok 2510 194: ok 2511 194: ok 2512 194: ok 2513 194: ok 2514 194: ok 2515 194: ok 2516 194: ok 2517 194: ok 2518 194: ok 2519 194: ok 2520 194: ok 2521 194: ok 2522 194: ok 2523 194: ok 2524 194: ok 2525 194: ok 2526 194: ok 2527 194: ok 2528 194: ok 2529 194: ok 2530 194: ok 2531 194: ok 2532 194: ok 2533 194: ok 2534 194: ok 2535 194: ok 2536 194: ok 2537 194: ok 2538 194: ok 2539 194: ok 2540 194: ok 2541 194: ok 2542 194: ok 2543 194: ok 2544 194: ok 2545 194: ok 2546 194: ok 2547 194: ok 2548 194: ok 2549 194: ok 2550 194: ok 2551 194: ok 2552 194: ok 2553 194: ok 2554 194: ok 2555 194: ok 2556 194: ok 2557 194: ok 2558 194: ok 2559 194: ok 2560 194: ok 2561 194: ok 2562 194: ok 2563 194: ok 2564 194: ok 2565 194: ok 2566 194: ok 2567 194: ok 2568 194: ok 2569 194: ok 2570 194: ok 2571 194: ok 2572 194: ok 2573 194: ok 2574 194: ok 2575 194: ok 2576 194: ok 2577 194: ok 2578 194: ok 2579 194: ok 2580 194: ok 2581 194: ok 2582 194: ok 2583 194: ok 2584 194: ok 2585 194: ok 2586 194: ok 2587 194: ok 2588 194: ok 2589 194: ok 2590 194: ok 2591 194: ok 2592 194: ok 2593 194: ok 2594 194: ok 2595 194: ok 2596 194: ok 2597 194: ok 2598 194: ok 2599 194: ok 2600 194: ok 2601 194: ok 2602 194: ok 2603 194: ok 2604 194: ok 2605 194: ok 2606 194: ok 2607 194: ok 2608 194: ok 2609 194: ok 2610 194: ok 2611 194: ok 2612 194: ok 2613 194: ok 2614 194: ok 2615 194: ok 2616 194: ok 2617 194: ok 2618 194: ok 2619 194: ok 2620 194: ok 2621 194: ok 2622 194: ok 2623 194: ok 2624 194: ok 2625 194: ok 2626 194: ok 2627 194: ok 2628 194: ok 2629 194: ok 2630 194: ok 2631 194: ok 2632 194: ok 2633 194: ok 2634 194: ok 2635 194: ok 2636 194: ok 2637 194: ok 2638 194: ok 2639 194: ok 2640 194: ok 2641 194: ok 2642 194: ok 2643 194: ok 2644 194: ok 2645 194: ok 2646 194: ok 2647 194: ok 2648 194: ok 2649 194: ok 2650 194: ok 2651 194: ok 2652 194: ok 2653 194: ok 2654 194: ok 2655 194: ok 2656 194: ok 2657 194: ok 2658 194: ok 2659 194: ok 2660 194: ok 2661 194: ok 2662 194: ok 2663 194: ok 2664 194: ok 2665 194: ok 2666 194: ok 2667 194: ok 2668 194: ok 2669 194: ok 2670 194: ok 2671 194: ok 2672 194: ok 2673 194: ok 2674 194: ok 2675 194: ok 2676 194: ok 2677 194: ok 2678 194: ok 2679 194: ok 2680 194: ok 2681 194: ok 2682 194: ok 2683 194: ok 2684 194: ok 2685 194: ok 2686 194: ok 2687 194: ok 2688 194: ok 2689 194: ok 2690 194: ok 2691 194: ok 2692 194: ok 2693 194: ok 2694 194: ok 2695 194: ok 2696 194: ok 2697 194: ok 2698 194: ok 2699 194: ok 2700 194: ok 2701 194: ok 2702 194: ok 2703 194: ok 2704 194: ok 2705 194: ok 2706 194: ok 2707 194: ok 2708 194: ok 2709 194: ok 2710 194: ok 2711 194: ok 2712 194: ok 2713 194: ok 2714 194: ok 2715 194: ok 2716 194: ok 2717 194: ok 2718 194: ok 2719 194: ok 2720 194: ok 2721 194: ok 2722 194: ok 2723 194: ok 2724 194: ok 2725 194: ok 2726 194: ok 2727 194: ok 2728 194: ok 2729 194: ok 2730 194: ok 2731 194: ok 2732 194: ok 2733 194: ok 2734 194: ok 2735 194: ok 2736 194: ok 2737 194: ok 2738 194: ok 2739 194: ok 2740 194: ok 2741 194: ok 2742 194: ok 2743 194: ok 2744 194: ok 2745 194: ok 2746 194: ok 2747 194: ok 2748 194: ok 2749 194: ok 2750 194: ok 2751 194: ok 2752 194: ok 2753 194: ok 2754 194: ok 2755 194: ok 2756 194: ok 2757 194: ok 2758 194: ok 2759 194: ok 2760 194: ok 2761 194: ok 2762 194: ok 2763 194: ok 2764 194: ok 2765 194: ok 2766 194: ok 2767 194: ok 2768 194: ok 2769 194: ok 2770 194: ok 2771 194: ok 2772 194: ok 2773 194: ok 2774 194: ok 2775 194: ok 2776 194: ok 2777 194: ok 2778 194: ok 2779 194: ok 2780 194: ok 2781 194: ok 2782 194: ok 2783 194: ok 2784 194: ok 2785 194: ok 2786 194: ok 2787 194: ok 2788 194: ok 2789 194: ok 2790 194: ok 2791 194: ok 2792 194: ok 2793 194: ok 2794 194: ok 2795 194: ok 2796 194: ok 2797 194: ok 2798 194: ok 2799 194: ok 2800 194: ok 2801 194: ok 2802 194: ok 2803 194: ok 2804 194: ok 2805 194: ok 2806 194: ok 2807 194: ok 2808 194: ok 2809 194: ok 2810 194: ok 2811 194: ok 2812 194: ok 2813 194: ok 2814 194: ok 2815 194: ok 2816 194: ok 2817 194: ok 2818 194: ok 2819 194: ok 2820 194: ok 2821 194: ok 2822 194: ok 2823 194: ok 2824 194: ok 2825 194: ok 2826 194: ok 2827 194: ok 2828 194: ok 2829 194: ok 2830 194: ok 2831 194: ok 2832 194: ok 2833 194: ok 2834 194: ok 2835 194: ok 2836 194: ok 2837 194: ok 2838 194: ok 2839 194: ok 2840 194: ok 2841 194: ok 2842 194: ok 2843 194: ok 2844 194: ok 2845 194: ok 2846 194: ok 2847 194: ok 2848 194: ok 2849 194: ok 2850 194: ok 2851 194: ok 2852 194: ok 2853 194: ok 2854 194: ok 2855 194: ok 2856 194: ok 2857 194: ok 2858 194: ok 2859 194: ok 2860 194: ok 2861 194: ok 2862 194: ok 2863 194: ok 2864 194: ok 2865 194: ok 2866 194: ok 2867 194: ok 2868 194: ok 2869 194: ok 2870 194: ok 2871 194: ok 2872 194: ok 2873 194: ok 2874 194: ok 2875 194: ok 2876 194: ok 2877 194: ok 2878 194: ok 2879 194: ok 2880 194: ok 2881 194: ok 2882 194: ok 2883 194: ok 2884 194: ok 2885 194: ok 2886 194: ok 2887 194: ok 2888 194: ok 2889 194: ok 2890 194: ok 2891 194: ok 2892 194: ok 2893 194: ok 2894 194: ok 2895 194: ok 2896 194: ok 2897 194: ok 2898 194: ok 2899 194: ok 2900 194: ok 2901 194: ok 2902 194: ok 2903 194: ok 2904 194: ok 2905 194: ok 2906 194: ok 2907 194: ok 2908 194: ok 2909 194: ok 2910 194: ok 2911 194: ok 2912 194: ok 2913 194: ok 2914 194: ok 2915 194: ok 2916 194: ok 2917 194: ok 2918 194: ok 2919 194: ok 2920 194: ok 2921 194: ok 2922 194: ok 2923 194: ok 2924 194: ok 2925 194: ok 2926 194: ok 2927 194: ok 2928 194: ok 2929 194: ok 2930 194: ok 2931 194: ok 2932 194: ok 2933 194: ok 2934 194: ok 2935 194: ok 2936 194: ok 2937 194: ok 2938 194: ok 2939 194: ok 2940 194: ok 2941 194: ok 2942 194: ok 2943 194: ok 2944 194: ok 2945 194: ok 2946 194: ok 2947 194: ok 2948 194: ok 2949 194: ok 2950 194: ok 2951 194: ok 2952 194: ok 2953 194: ok 2954 194: ok 2955 194: ok 2956 194: ok 2957 194: ok 2958 194: ok 2959 194: ok 2960 194: ok 2961 194: ok 2962 194: ok 2963 194: ok 2964 194: ok 2965 194: ok 2966 194: ok 2967 194: ok 2968 194: ok 2969 194: ok 2970 194: ok 2971 194: ok 2972 194: ok 2973 194: ok 2974 194: ok 2975 194: ok 2976 194: ok 2977 194: ok 2978 194: ok 2979 194: ok 2980 194: ok 2981 194: ok 2982 194: ok 2983 194: ok 2984 194: ok 2985 194: ok 2986 194: ok 2987 194: ok 2988 194: ok 2989 194: ok 2990 194: ok 2991 194: ok 2992 194: ok 2993 194: ok 2994 194: ok 2995 194: ok 2996 194: ok 2997 194: ok 2998 194: ok 2999 194: ok 3000 194: ok 3001 194: ok 3002 194: ok 3003 194: ok 3004 194: ok 3005 194: ok 3006 194: ok 3007 194: ok 3008 194: ok 3009 194: ok 3010 194: ok 3011 194: ok 3012 194: ok 3013 194: ok 3014 194: ok 3015 194: ok 3016 194: ok 3017 194: ok 3018 194: ok 3019 194: ok 3020 194: ok 3021 194: ok 3022 194: ok 3023 194: ok 3024 194: ok 3025 194: ok 3026 194: ok 3027 194: ok 3028 194: ok 3029 194: ok 3030 194: ok 3031 194: ok 3032 194: ok 3033 194: ok 3034 194: ok 3035 194: ok 3036 194: ok 3037 194: ok 3038 194: ok 3039 194: ok 3040 194: ok 3041 194: ok 3042 194: ok 3043 194: ok 3044 194: ok 3045 194: ok 3046 194: ok 3047 194: ok 3048 194: ok 3049 194: ok 3050 194: ok 3051 194: ok 3052 194: ok 3053 194: ok 3054 194: ok 3055 194: ok 3056 194: ok 3057 194: ok 3058 194: ok 3059 194: ok 3060 194: ok 3061 194: ok 3062 194: ok 3063 194: ok 3064 194: ok 3065 194: ok 3066 194: ok 3067 194: ok 3068 194: ok 3069 194: ok 3070 194: ok 3071 194: ok 3072 194: ok 3073 194: ok 3074 194: ok 3075 194: ok 3076 194: ok 3077 194: ok 3078 194: ok 3079 194: ok 3080 194: ok 3081 194: ok 3082 194: ok 3083 194: ok 3084 194: ok 3085 194: ok 3086 194: ok 3087 194: ok 3088 194: ok 3089 194: ok 3090 194: ok 3091 194: ok 3092 194: ok 3093 194: ok 3094 194: ok 3095 194: ok 3096 194: ok 3097 194: ok 3098 194: ok 3099 194: ok 3100 194: ok 3101 194: ok 3102 194: ok 3103 194: ok 3104 194: ok 3105 194: ok 3106 194: ok 3107 194: ok 3108 194: ok 3109 194: ok 3110 194: ok 3111 194: ok 3112 194: ok 3113 194: ok 3114 194: ok 3115 194: ok 3116 194: ok 3117 194: ok 3118 194: ok 3119 194: ok 3120 194: ok 3121 194: ok 3122 194: ok 3123 194: ok 3124 194: ok 3125 194: ok 3126 194: ok 3127 194: ok 3128 194: ok 3129 194: ok 3130 194: ok 3131 194: ok 3132 194: ok 3133 194: ok 3134 194: ok 3135 194: ok 3136 194: ok 3137 194: ok 3138 194: ok 3139 194: ok 3140 194: ok 3141 194: ok 3142 194: ok 3143 194: ok 3144 194: ok 3145 194: ok 3146 194: ok 3147 194: ok 3148 194: ok 3149 194: ok 3150 194: ok 3151 194: ok 3152 194: ok 3153 194: ok 3154 194: ok 3155 194: ok 3156 194: ok 3157 194: ok 3158 194: ok 3159 194: ok 3160 194: ok 3161 194: ok 3162 194: ok 3163 194: ok 3164 194: ok 3165 194: ok 3166 194: ok 3167 194: ok 3168 194: ok 3169 194: ok 3170 194: ok 3171 194: ok 3172 194: ok 3173 194: ok 3174 194: ok 3175 194: ok 3176 194: ok 3177 194: ok 3178 194: ok 3179 194: ok 3180 194: ok 3181 194: ok 3182 194: ok 3183 194: ok 3184 194: ok 3185 194: ok 3186 194: ok 3187 194: ok 3188 194: ok 3189 194: ok 3190 194: ok 3191 194: ok 3192 194: ok 3193 194: ok 3194 194: ok 3195 194: ok 3196 194: ok 3197 194: ok 3198 194: ok 3199 194: ok 3200 194: ok 3201 194: ok 3202 194: ok 3203 194: ok 3204 194: ok 3205 194: ok 3206 194: ok 3207 194: ok 3208 194: ok 3209 194: ok 3210 194: ok 3211 194: ok 3212 194: ok 3213 194: ok 3214 194: ok 3215 194: ok 3216 194: ok 3217 194: ok 3218 194: ok 3219 194: ok 3220 194: ok 3221 194: ok 3222 194: ok 3223 194: ok 3224 194: ok 3225 194: ok 3226 194: ok 3227 194: ok 3228 194: ok 3229 194: ok 3230 194: ok 3231 194: ok 3232 194: ok 3233 194: ok 3234 194: ok 3235 194: ok 3236 194: ok 3237 194: ok 3238 194: ok 3239 194: ok 3240 194: ok 3241 194: ok 3242 194: ok 3243 194: ok 3244 194: ok 3245 194: ok 3246 194: ok 3247 194: ok 3248 194: ok 3249 194: ok 3250 194: ok 3251 194: ok 3252 194: ok 3253 194: ok 3254 194: ok 3255 194: ok 3256 194: ok 3257 194: ok 3258 194: ok 3259 194: ok 3260 194: ok 3261 194: ok 3262 194: ok 3263 194: ok 3264 194: ok 3265 194: ok 3266 194: ok 3267 194: ok 3268 194: ok 3269 194: ok 3270 194: ok 3271 194: ok 3272 194: ok 3273 194: ok 3274 194: ok 3275 194: ok 3276 194: ok 3277 194: ok 3278 194: ok 3279 194: ok 3280 194: ok 3281 194: ok 3282 194: ok 3283 194: ok 3284 194: ok 3285 194: ok 3286 194: ok 3287 194: ok 3288 194: ok 3289 194: ok 3290 194: ok 3291 194: ok 3292 194: ok 3293 194: ok 3294 194: ok 3295 194: ok 3296 194: ok 3297 194: ok 3298 194: ok 3299 194: ok 3300 194: ok 3301 194: ok 3302 194: ok 3303 194: ok 3304 194: ok 3305 194: ok 3306 194: ok 3307 194: ok 3308 194: ok 3309 194: ok 3310 194: ok 3311 194: ok 3312 194: ok 3313 194: ok 3314 194: ok 3315 194: ok 3316 194: ok 3317 194: ok 3318 194: ok 3319 194: ok 3320 194: ok 3321 194: ok 3322 194: ok 3323 194: ok 3324 194: ok 3325 194: ok 3326 194: ok 3327 194: ok 3328 194: ok 3329 194: ok 3330 194: ok 3331 194: ok 3332 194: ok 3333 194: ok 3334 194: ok 3335 194: ok 3336 194: ok 3337 194: ok 3338 194: ok 3339 194: ok 3340 194: ok 3341 194: ok 3342 194: ok 3343 194: ok 3344 194: ok 3345 194: ok 3346 194: ok 3347 194: ok 3348 194: ok 3349 194: ok 3350 194: ok 3351 194: ok 3352 194: ok 3353 194: ok 3354 194: ok 3355 194: ok 3356 194: ok 3357 194: ok 3358 194: ok 3359 194: ok 3360 194: ok 3361 194: ok 3362 194: ok 3363 194: ok 3364 194: ok 3365 194: ok 3366 194: ok 3367 194: ok 3368 194: ok 3369 194: ok 3370 194: ok 3371 194: ok 3372 194: ok 3373 194: ok 3374 194: ok 3375 194: ok 3376 194: ok 3377 194: ok 3378 194: ok 3379 194: ok 3380 194: ok 3381 194: ok 3382 194: ok 3383 194: ok 3384 194: ok 3385 194: ok 3386 194: ok 3387 194: ok 3388 194: ok 3389 194: ok 3390 194: ok 3391 194: ok 3392 194: ok 3393 194: ok 3394 194: ok 3395 194: ok 3396 194: ok 3397 194: ok 3398 194: ok 3399 194: ok 3400 194: ok 3401 194: ok 3402 194: ok 3403 194: ok 3404 194: ok 3405 194: ok 3406 194: ok 3407 194: ok 3408 194: ok 3409 194: ok 3410 194: ok 3411 194: ok 3412 194: ok 3413 194: ok 3414 194: ok 3415 194: ok 3416 194: ok 3417 194: ok 3418 194: ok 3419 194: ok 3420 194: ok 3421 194: ok 3422 194: ok 3423 194: ok 3424 194: ok 3425 194: ok 3426 194: ok 3427 194: ok 3428 194: ok 3429 194: ok 3430 194: ok 3431 194: ok 3432 194: ok 3433 194: ok 3434 194: ok 3435 194: ok 3436 194: ok 3437 194: ok 3438 194: ok 3439 194: ok 3440 194: ok 3441 194: ok 3442 194: ok 3443 194: ok 3444 194: ok 3445 194: ok 3446 194: ok 3447 194: ok 3448 194: ok 3449 194: ok 3450 194: ok 3451 194: ok 3452 194: ok 3453 194: ok 3454 194: ok 3455 194: ok 3456 194: ok 3457 194: ok 3458 194: ok 3459 194: ok 3460 194: ok 3461 194: ok 3462 194: ok 3463 194: ok 3464 194: ok 3465 194: ok 3466 194: ok 3467 194: ok 3468 194: ok 3469 194: ok 3470 194: ok 3471 194: ok 3472 194: ok 3473 194: ok 3474 194: ok 3475 194: ok 3476 194: ok 3477 194: ok 3478 194: ok 3479 194: ok 3480 194: ok 3481 194: ok 3482 194: ok 3483 194: ok 3484 194: ok 3485 194: ok 3486 194: ok 3487 194: ok 3488 194: ok 3489 194: ok 3490 194: ok 3491 194: ok 3492 194: ok 3493 194: ok 3494 194: ok 3495 194: ok 3496 194: ok 3497 194: ok 3498 194: ok 3499 194: ok 3500 194: ok 3501 194: ok 3502 194: ok 3503 194: ok 3504 194: ok 3505 194: ok 3506 194: ok 3507 194: ok 3508 194: ok 3509 194: ok 3510 194: ok 3511 194: ok 3512 194: ok 3513 194: ok 3514 194: ok 3515 194: ok 3516 194: ok 3517 194: ok 3518 194: ok 3519 194: ok 3520 194: ok 3521 194: ok 3522 194: ok 3523 194: ok 3524 194: ok 3525 194: ok 3526 194: ok 3527 194: ok 3528 194: ok 3529 194: ok 3530 194: ok 3531 194: ok 3532 194: ok 3533 194: ok 3534 194: ok 3535 194: ok 3536 194: ok 3537 194: ok 3538 194: ok 3539 194: ok 3540 194: ok 3541 194: ok 3542 194: ok 3543 194: ok 3544 194: ok 3545 194: ok 3546 194: ok 3547 194: ok 3548 194: ok 3549 194: ok 3550 194: ok 3551 194: ok 3552 194: ok 3553 194: ok 3554 194: ok 3555 194: ok 3556 194: ok 3557 194: ok 3558 194: ok 3559 194: ok 3560 194: ok 3561 194: ok 3562 194: ok 3563 194: ok 3564 194: ok 3565 194: ok 3566 194: ok 3567 194: ok 3568 194: ok 3569 194: ok 3570 194: ok 3571 194: ok 3572 194: ok 3573 194: ok 3574 194: ok 3575 194: ok 3576 194: ok 3577 194: ok 3578 194: ok 3579 194: ok 3580 194: ok 3581 194: ok 3582 194: ok 3583 194: ok 3584 194: ok 3585 194: ok 3586 194: ok 3587 194: ok 3588 194: ok 3589 194: ok 3590 194: ok 3591 194: ok 3592 194: ok 3593 194: ok 3594 194: ok 3595 194: ok 3596 194: ok 3597 194: ok 3598 194: ok 3599 194: ok 3600 194: ok 3601 194: ok 3602 194: ok 3603 194: ok 3604 194: ok 3605 194: ok 3606 194: ok 3607 194: ok 3608 194: ok 3609 194: ok 3610 194: ok 3611 194: ok 3612 194: ok 3613 194: ok 3614 194: ok 3615 194: ok 3616 194: ok 3617 194: ok 3618 194: ok 3619 194: ok 3620 194: ok 3621 194: ok 3622 194: ok 3623 194: ok 3624 194: ok 3625 194: ok 3626 194: ok 3627 194: ok 3628 194: ok 3629 194: ok 3630 194: ok 3631 194: ok 3632 194: ok 3633 194: ok 3634 194: ok 3635 194: ok 3636 194: ok 3637 194: ok 3638 194: ok 3639 194: ok 3640 194: ok 3641 194: ok 3642 194: ok 3643 194: ok 3644 194: ok 3645 194: ok 3646 194: ok 3647 194: ok 3648 194: ok 3649 194: ok 3650 194: ok 3651 194: ok 3652 194: ok 3653 194: ok 3654 194: ok 3655 194: ok 3656 194: ok 3657 194: ok 3658 194: ok 3659 194: ok 3660 194: ok 3661 194: ok 3662 194: ok 3663 194: ok 3664 194: ok 3665 194: ok 3666 194: ok 3667 194: ok 3668 194: ok 3669 194: ok 3670 194: ok 3671 194: ok 3672 194: ok 3673 194: ok 3674 194: ok 3675 194: ok 3676 194: ok 3677 194: ok 3678 194: ok 3679 194: ok 3680 194: ok 3681 194: ok 3682 194: ok 3683 194: ok 3684 194: ok 3685 194: ok 3686 194: ok 3687 194: ok 3688 194: ok 3689 194: ok 3690 194: ok 3691 194: ok 3692 194: ok 3693 194: ok 3694 194: ok 3695 194: ok 3696 194: ok 3697 194: ok 3698 194: ok 3699 194: ok 3700 194: ok 3701 194: ok 3702 194: ok 3703 194: ok 3704 194: ok 3705 194: ok 3706 194: ok 3707 194: ok 3708 194: ok 3709 194: ok 3710 194: ok 3711 194: ok 3712 194: ok 3713 194: ok 3714 194: ok 3715 194: ok 3716 194: ok 3717 194: ok 3718 194: ok 3719 194: ok 3720 194: ok 3721 194: ok 3722 194: ok 3723 194: ok 3724 194: ok 3725 194: ok 3726 194: ok 3727 194: ok 3728 194: ok 3729 194: ok 3730 194: ok 3731 194: ok 3732 194: ok 3733 194: ok 3734 194: ok 3735 194: ok 3736 194: ok 3737 194: ok 3738 194: ok 3739 194: ok 3740 194: ok 3741 194: ok 3742 194: ok 3743 194: ok 3744 194: ok 3745 194: ok 3746 194: ok 3747 194: ok 3748 194: ok 3749 194: ok 3750 194: ok 3751 194: ok 3752 194: ok 3753 194: ok 3754 194: ok 3755 194: ok 3756 194: ok 3757 194: ok 3758 194: ok 3759 194: ok 3760 194: ok 3761 194: ok 3762 194: ok 3763 194: ok 3764 194: ok 3765 194: ok 3766 194: ok 3767 194: ok 3768 194: ok 3769 194: ok 3770 194: ok 3771 194: ok 3772 194: ok 3773 194: ok 3774 194: ok 3775 194: ok 3776 194: ok 3777 194: ok 3778 194: ok 3779 194: ok 3780 194: ok 3781 194: ok 3782 194: ok 3783 194: ok 3784 194: ok 3785 194: ok 3786 194: ok 3787 194: ok 3788 194: ok 3789 194: ok 3790 194: ok 3791 194: ok 3792 194: ok 3793 194: ok 3794 194: ok 3795 194: ok 3796 194: ok 3797 194: ok 3798 194: ok 3799 194: ok 3800 194: ok 3801 194: ok 3802 194: ok 3803 194: ok 3804 194: ok 3805 194: ok 3806 194: ok 3807 194: ok 3808 194: ok 3809 194: ok 3810 194: ok 3811 194: ok 3812 194: ok 3813 194: ok 3814 194: ok 3815 194: ok 3816 194: ok 3817 194: ok 3818 194: ok 3819 194: ok 3820 194: ok 3821 194: ok 3822 194: ok 3823 194: ok 3824 194: ok 3825 194: ok 3826 194: ok 3827 194: ok 3828 194: ok 3829 194: ok 3830 194: ok 3831 194: ok 3832 194: ok 3833 194: ok 3834 194: ok 3835 194: ok 3836 194: ok 3837 194: ok 3838 194: ok 3839 194: ok 3840 194: ok 3841 194: ok 3842 194: ok 3843 194: ok 3844 194: ok 3845 194: ok 3846 194: ok 3847 194: ok 3848 194: ok 3849 194: ok 3850 194: ok 3851 194: ok 3852 194: ok 3853 194: ok 3854 194: ok 3855 194: ok 3856 194: ok 3857 194: ok 3858 194: ok 3859 194: ok 3860 194: ok 3861 194: ok 3862 194: ok 3863 194: ok 3864 194: ok 3865 194: ok 3866 194: ok 3867 194: ok 3868 194: ok 3869 194: ok 3870 194: ok 3871 194: ok 3872 194: ok 3873 194: ok 3874 194: ok 3875 194: ok 3876 194: ok 3877 194: ok 3878 194: ok 3879 194: ok 3880 194: ok 3881 194: ok 3882 194: ok 3883 194: ok 3884 194: ok 3885 194: ok 3886 194: ok 3887 194: ok 3888 194: ok 3889 194: ok 3890 194: ok 3891 194: ok 3892 194: ok 3893 194: ok 3894 194: ok 3895 194: ok 3896 194: ok 3897 194: ok 3898 194: ok 3899 194: ok 3900 194: ok 3901 194: ok 3902 194: ok 3903 194: ok 3904 194: ok 3905 194: ok 3906 194: ok 3907 194: ok 3908 194: ok 3909 194: ok 3910 194: ok 3911 194: ok 3912 194: ok 3913 194: ok 3914 194: ok 3915 194: ok 3916 194: ok 3917 194: ok 3918 194: ok 3919 194: ok 3920 194: ok 3921 194: ok 3922 194: ok 3923 194: ok 3924 194: ok 3925 194: ok 3926 194: ok 3927 194: ok 3928 194: ok 3929 194: ok 3930 194: ok 3931 194: ok 3932 194: ok 3933 194: ok 3934 194: ok 3935 194: ok 3936 194: ok 3937 194: ok 3938 194: ok 3939 194: ok 3940 194: ok 3941 194: ok 3942 194: ok 3943 194: ok 3944 194: ok 3945 194: ok 3946 194: ok 3947 194: ok 3948 194: ok 3949 194: ok 3950 194: ok 3951 194: ok 3952 194: ok 3953 194: ok 3954 194: ok 3955 194: ok 3956 194: ok 3957 194: ok 3958 194: ok 3959 194: ok 3960 194: ok 3961 194: ok 3962 194: ok 3963 194: ok 3964 194: ok 3965 194: ok 3966 194: ok 3967 194: ok 3968 194: ok 3969 194: ok 3970 194: ok 3971 194: ok 3972 194: ok 3973 194: ok 3974 194: ok 3975 194: ok 3976 194: ok 3977 194: ok 3978 194: ok 3979 194: ok 3980 194: ok 3981 194: ok 3982 194: ok 3983 194: ok 3984 194: ok 3985 194: ok 3986 194: ok 3987 194: ok 3988 194: ok 3989 194: ok 3990 194: ok 3991 194: ok 3992 194: ok 3993 194: ok 3994 194: ok 3995 194: ok 3996 194: ok 3997 194: ok 3998 194: ok 3999 194: ok 4000 194: ok 4001 194: ok 4002 194: ok 4003 194: ok 4004 194: ok 4005 194: ok 4006 194: ok 4007 194: ok 4008 194: ok 4009 194: ok 4010 194: ok 4011 194: ok 4012 194: ok 4013 194: ok 4014 194: ok 4015 194: ok 4016 194: ok 4017 194: ok 4018 194: ok 4019 194: ok 4020 194: ok 4021 194: ok 4022 194: ok 4023 194: ok 4024 194: ok 4025 194: ok 4026 194: ok 4027 194: ok 4028 194: ok 4029 194: ok 4030 194: ok 4031 194: ok 4032 194: ok 4033 194: ok 4034 194: ok 4035 194: ok 4036 194: ok 4037 194: ok 4038 194: ok 4039 194: ok 4040 194: ok 4041 194: ok 4042 194: ok 4043 194: ok 4044 194: ok 4045 194: ok 4046 194: ok 4047 194: ok 4048 194: ok 4049 194: ok 4050 194: ok 4051 194: ok 4052 194: ok 4053 194: ok 4054 194: ok 4055 194: ok 4056 194: ok 4057 194: ok 4058 194: ok 4059 194: ok 4060 194: ok 4061 194: ok 4062 194: ok 4063 194: ok 4064 194: ok 4065 194: ok 4066 194: ok 4067 194: ok 4068 194: ok 4069 194: ok 4070 194: ok 4071 194: ok 4072 194: ok 4073 194: ok 4074 194: ok 4075 194: ok 4076 194: ok 4077 194: ok 4078 194: ok 4079 194: ok 4080 194: ok 4081 194: ok 4082 194: ok 4083 194: ok 4084 194: ok 4085 194: ok 4086 194: ok 4087 194: ok 4088 194: ok 4089 194: ok 4090 194: ok 4091 194: ok 4092 194: ok 4093 194: ok 4094 194: ok 4095 194: ok 4096 194: ok 4097 194: ok 4098 194: ok 4099 194: ok 4100 194: ok 4101 194: ok 4102 194: ok 4103 194: ok 4104 194: ok 4105 194: ok 4106 194: ok 4107 194: ok 4108 194: ok 4109 194: ok 4110 194: ok 4111 194: ok 4112 194: ok 4113 194: ok 4114 194: ok 4115 194: ok 4116 194: ok 4117 194: ok 4118 194: ok 4119 194: ok 4120 194: ok 4121 194: ok 4122 194: ok 4123 194: ok 4124 194: ok 4125 194: ok 4126 194: ok 4127 194: ok 4128 194: ok 4129 194: ok 4130 194: ok 4131 194: ok 4132 194: ok 4133 194: ok 4134 194: ok 4135 194: ok 4136 194: ok 4137 194: ok 4138 194: ok 4139 194: ok 4140 194: ok 4141 194: ok 4142 194: ok 4143 194: ok 4144 194: ok 4145 194: ok 4146 194: ok 4147 194: ok 4148 194: ok 4149 194: ok 4150 194: ok 4151 194: ok 4152 194: ok 4153 194: ok 4154 194: ok 4155 194: ok 4156 194: ok 4157 194: ok 4158 194: ok 4159 194: ok 4160 194: ok 4161 194: ok 4162 194: ok 4163 194: ok 4164 194: ok 4165 194: ok 4166 194: ok 4167 194: ok 4168 194: ok 4169 194: ok 4170 194: ok 4171 194: ok 4172 194: ok 4173 194: ok 4174 194: ok 4175 194: ok 4176 194: ok 4177 194: ok 4178 194: ok 4179 194: ok 4180 194: ok 4181 194: ok 4182 194: ok 4183 194: ok 4184 194: ok 4185 194: ok 4186 194: ok 4187 194: ok 4188 194: ok 4189 194: ok 4190 194: ok 4191 194: ok 4192 194: ok 4193 194: ok 4194 194: ok 4195 194: ok 4196 194: ok 4197 194: ok 4198 194: ok 4199 194: ok 4200 194: ok 4201 194: ok 4202 194: ok 4203 194: ok 4204 194: ok 4205 194: ok 4206 194: ok 4207 194: ok 4208 194: ok 4209 194: ok 4210 194: ok 4211 194: ok 4212 194: ok 4213 194: ok 4214 194: ok 4215 194: ok 4216 194: ok 4217 194: ok 4218 194: ok 4219 194: ok 4220 194: ok 4221 194: ok 4222 194: ok 4223 194: ok 4224 194: ok 4225 194: ok 4226 194: ok 4227 194: ok 4228 194: ok 4229 194: ok 4230 194: ok 4231 194: ok 4232 194: ok 4233 194: ok 4234 194: ok 4235 194: ok 4236 194: ok 4237 194: ok 4238 194: ok 4239 194: ok 4240 194: ok 4241 194: ok 4242 194: ok 4243 194: ok 4244 194: ok 4245 194: ok 4246 194: ok 4247 194: ok 4248 194: ok 4249 194: ok 4250 194: ok 4251 194: ok 4252 194: ok 4253 194: ok 4254 194: ok 4255 194: ok 4256 194: ok 4257 194: ok 4258 194: ok 4259 194: ok 4260 194: ok 4261 194: ok 4262 194: ok 4263 194: ok 4264 194: ok 4265 194: ok 4266 194: ok 4267 194: ok 4268 194: ok 4269 194: ok 4270 194: ok 4271 194: ok 4272 194: ok 4273 194: ok 4274 194: ok 4275 194: ok 4276 194: ok 4277 194: ok 4278 194: ok 4279 194: ok 4280 194: ok 4281 194: ok 4282 194: ok 4283 194: ok 4284 194: ok 4285 194: ok 4286 194: ok 4287 194: ok 4288 194: ok 4289 194: ok 4290 194: ok 4291 194: ok 4292 194: ok 4293 194: ok 4294 194: ok 4295 194: ok 4296 194: ok 4297 194: ok 4298 194: ok 4299 194: ok 4300 194: ok 4301 194: ok 4302 194: ok 4303 194: ok 4304 194: ok 4305 194: ok 4306 194: ok 4307 194: ok 4308 194: ok 4309 194: ok 4310 194: ok 4311 194: ok 4312 194: ok 4313 194: ok 4314 194: ok 4315 194: ok 4316 194: ok 4317 194: ok 4318 194: ok 4319 194: ok 4320 194: ok 4321 194: ok 4322 194: ok 4323 194: ok 4324 194: ok 4325 194: ok 4326 194: ok 4327 194: ok 4328 194: ok 4329 194: ok 4330 194: ok 4331 194: ok 4332 194: ok 4333 194: ok 4334 194: ok 4335 194: ok 4336 194: ok 4337 194: ok 4338 194: ok 4339 194: ok 4340 194: ok 4341 194: ok 4342 194: ok 4343 194: ok 4344 194: ok 4345 194: ok 4346 194: ok 4347 194: ok 4348 194: ok 4349 194: ok 4350 194: ok 4351 194: ok 4352 194: ok 4353 194: ok 4354 194: ok 4355 194: ok 4356 194: ok 4357 194: ok 4358 194: ok 4359 194: ok 4360 194: ok 4361 194: ok 4362 194: ok 4363 194: ok 4364 194: ok 4365 194: ok 4366 194: ok 4367 194: ok 4368 194: ok 4369 194: ok 4370 194: ok 4371 194: ok 4372 194: ok 4373 194: ok 4374 194: ok 4375 194: ok 4376 194: ok 4377 194: ok 4378 194: ok 4379 194: ok 4380 194: ok 4381 194: ok 4382 194: ok 4383 194: ok 4384 194: ok 4385 194: ok 4386 194: ok 4387 194: ok 4388 194: ok 4389 194: ok 4390 194: ok 4391 194: ok 4392 194: ok 4393 194: ok 4394 194: ok 4395 194: ok 4396 194: ok 4397 194: ok 4398 194: ok 4399 194: ok 4400 194: ok 4401 194: ok 4402 194: ok 4403 194: ok 4404 194: ok 4405 194: ok 4406 194: ok 4407 194: ok 4408 194: ok 4409 194: ok 4410 194: ok 4411 194: ok 4412 194: ok 4413 194: ok 4414 194: ok 4415 194: ok 4416 194: ok 4417 194: ok 4418 194: ok 4419 194: ok 4420 194: ok 4421 194: ok 4422 194: ok 4423 194: ok 4424 194: ok 4425 194: ok 4426 194: ok 4427 194: ok 4428 194: ok 4429 194: ok 4430 194: ok 4431 194: ok 4432 194: ok 4433 194: ok 4434 194: ok 4435 194: ok 4436 194: ok 4437 194: ok 4438 194: ok 4439 194: ok 4440 194: ok 4441 194: ok 4442 194: ok 4443 194: ok 4444 194: ok 4445 194: ok 4446 194: ok 4447 194: ok 4448 194: ok 4449 194: ok 4450 194: ok 4451 194: ok 4452 194: ok 4453 194: ok 4454 194: ok 4455 194: ok 4456 194: ok 4457 194: ok 4458 194: ok 4459 194: ok 4460 194: ok 4461 194: ok 4462 194: ok 4463 194: ok 4464 194: ok 4465 194: ok 4466 194: ok 4467 194: ok 4468 194: ok 4469 194: ok 4470 194: ok 4471 194: ok 4472 194: ok 4473 194: ok 4474 194: ok 4475 194: ok 4476 194: ok 4477 194: ok 4478 194: ok 4479 194: ok 4480 194: ok 4481 194: ok 4482 194: ok 4483 194: ok 4484 194: ok 4485 194: ok 4486 194: ok 4487 194: ok 4488 194: ok 4489 194: ok 4490 194: ok 4491 194: ok 4492 194: ok 4493 194: ok 4494 194: ok 4495 194: ok 4496 194: ok 4497 194: ok 4498 194: ok 4499 194: ok 4500 194: ok 4501 194: ok 4502 194: ok 4503 194: ok 4504 194: ok 4505 194: ok 4506 194: ok 4507 194: ok 4508 194: ok 4509 194: ok 4510 194: ok 4511 194: ok 4512 194: ok 4513 194: ok 4514 194: ok 4515 194: ok 4516 194: ok 4517 194: ok 4518 194: ok 4519 194: ok 4520 194: ok 4521 194: ok 4522 194: ok 4523 194: ok 4524 194: ok 4525 194: ok 4526 194: ok 4527 194: ok 4528 194: ok 4529 194: ok 4530 194: ok 4531 194: ok 4532 194: ok 4533 194: ok 4534 194: ok 4535 194: ok 4536 194: ok 4537 194: ok 4538 194: ok 4539 194: ok 4540 194: ok 4541 194: ok 4542 194: ok 4543 194: ok 4544 194: ok 4545 194: ok 4546 194: ok 4547 194: ok 4548 194: ok 4549 194: ok 4550 194: ok 4551 194: ok 4552 194: ok 4553 194: ok 4554 194: ok 4555 194: ok 4556 194: ok 4557 194: ok 4558 194: ok 4559 194: ok 4560 194: ok 4561 194: ok 4562 194: ok 4563 194: ok 4564 194: ok 4565 194: ok 4566 194: ok 4567 194: ok 4568 194: ok 4569 194: ok 4570 194: ok 4571 194: ok 4572 194: ok 4573 194: ok 4574 194: ok 4575 194: ok 4576 194: ok 4577 194: ok 4578 194: ok 4579 194: ok 4580 194: ok 4581 194: ok 4582 194: ok 4583 194: ok 4584 194: ok 4585 194: ok 4586 194: ok 4587 194: ok 4588 194: ok 4589 194: ok 4590 194: ok 4591 194: ok 4592 194: ok 4593 194: ok 4594 194: ok 4595 194: ok 4596 194: ok 4597 194: ok 4598 194: ok 4599 194: ok 4600 194: ok 4601 194: ok 4602 194: ok 4603 194: ok 4604 194: ok 4605 194: ok 4606 194: ok 4607 194: ok 4608 194: ok 4609 194: ok 4610 194: ok 4611 194: ok 4612 194: ok 4613 194: ok 4614 194: ok 4615 194: ok 4616 194: ok 4617 194: ok 4618 194: ok 4619 194: ok 4620 194: ok 4621 194: ok 4622 194: ok 4623 194: ok 4624 194: ok 4625 194: ok 4626 194: ok 4627 194: ok 4628 194: ok 4629 194: ok 4630 194: ok 4631 194: ok 4632 194: ok 4633 194: ok 4634 194: ok 4635 194: ok 4636 194: ok 4637 194: ok 4638 194: ok 4639 194: ok 4640 194: ok 4641 194: ok 4642 194: ok 4643 194: ok 4644 194: ok 4645 194: ok 4646 194: ok 4647 194: ok 4648 194: ok 4649 194: ok 4650 194: ok 4651 194: ok 4652 194: ok 4653 194: ok 4654 194: ok 4655 194: ok 4656 194: ok 4657 194: ok 4658 194: ok 4659 194: ok 4660 194: ok 4661 194: ok 4662 194: ok 4663 194: ok 4664 194: ok 4665 194: ok 4666 194: ok 4667 194: ok 4668 194: ok 4669 194: ok 4670 194: ok 4671 194: ok 4672 194: ok 4673 194: ok 4674 194: ok 4675 194: ok 4676 194: ok 4677 194: ok 4678 194: ok 4679 194: ok 4680 194: ok 4681 194: ok 4682 194: ok 4683 194: ok 4684 194: ok 4685 194: ok 4686 194: ok 4687 194: ok 4688 194: ok 4689 194: ok 4690 194: ok 4691 194: ok 4692 194: ok 4693 194: ok 4694 194: ok 4695 194: ok 4696 194: ok 4697 194: ok 4698 194: ok 4699 194: ok 4700 194: ok 4701 194: ok 4702 194: ok 4703 194: ok 4704 194: ok 4705 194: ok 4706 194: ok 4707 194: ok 4708 194: ok 4709 194: ok 4710 194: ok 4711 194: ok 4712 194: ok 4713 194: ok 4714 194: ok 4715 194: ok 4716 194: ok 4717 194: ok 4718 194: ok 4719 194: ok 4720 194: ok 4721 194: ok 4722 194: ok 4723 194: ok 4724 194: ok 4725 194: ok 4726 194: ok 4727 194: ok 4728 194: ok 4729 194: ok 4730 194: ok 4731 194: ok 4732 194: ok 4733 194: ok 4734 194: ok 4735 194: ok 4736 194: ok 4737 194: ok 4738 194: ok 4739 194: ok 4740 194: ok 4741 194: ok 4742 194: ok 4743 194: ok 4744 194: ok 4745 194: ok 4746 194: ok 4747 194: ok 4748 194: ok 4749 194: ok 4750 194: ok 4751 194: ok 4752 194: ok 4753 194: ok 4754 194: ok 4755 194: ok 4756 194: ok 4757 194: ok 4758 194: ok 4759 194: ok 4760 194: ok 4761 194: ok 4762 194: ok 4763 194: ok 4764 194: ok 4765 194: ok 4766 194: ok 4767 194: ok 4768 194: ok 4769 194: ok 4770 194: ok 4771 194: ok 4772 194: ok 4773 194: ok 4774 194: ok 4775 194: ok 4776 194: ok 4777 194: ok 4778 194: ok 4779 194: ok 4780 194: ok 4781 194: ok 4782 194: ok 4783 194: ok 4784 194: ok 4785 194: ok 4786 194: ok 4787 194: ok 4788 194: ok 4789 194: ok 4790 194: ok 4791 194: ok 4792 194: ok 4793 194: ok 4794 194: ok 4795 194: ok 4796 194: ok 4797 194: ok 4798 194: ok 4799 194: ok 4800 194: ok 4801 194: ok 4802 194: ok 4803 194: ok 4804 194: ok 4805 194: ok 4806 194: ok 4807 194: ok 4808 194: ok 4809 194: ok 4810 194: ok 4811 194: ok 4812 194: ok 4813 194: ok 4814 194: ok 4815 194: ok 4816 194: ok 4817 194: ok 4818 194: ok 4819 194: ok 4820 194: ok 4821 194: ok 4822 194: ok 4823 194: ok 4824 194: ok 4825 194: ok 4826 194: ok 4827 194: ok 4828 194: ok 4829 194: ok 4830 194: ok 4831 194: ok 4832 194: ok 4833 194: ok 4834 194: ok 4835 194: ok 4836 194: ok 4837 194: ok 4838 194: ok 4839 194: ok 4840 194: ok 4841 194: ok 4842 194: ok 4843 194: ok 4844 194: ok 4845 194: ok 4846 194: ok 4847 194: ok 4848 194: ok 4849 194: ok 4850 194: ok 4851 194: ok 4852 194: ok 4853 194: ok 4854 194: ok 4855 194: ok 4856 194: ok 4857 194: ok 4858 194: ok 4859 194: ok 4860 194: ok 4861 194: ok 4862 194: ok 4863 194: ok 4864 194: ok 4865 194: ok 4866 194: ok 4867 194: ok 4868 194: ok 4869 194: ok 4870 194: ok 4871 194: ok 4872 194: ok 4873 194: ok 4874 194: ok 4875 194: ok 4876 194: ok 4877 194: ok 4878 194: ok 4879 194: ok 4880 194: ok 4881 194: ok 4882 194: ok 4883 194: ok 4884 194: ok 4885 194: ok 4886 194: ok 4887 194: ok 4888 194: ok 4889 194: ok 4890 194: ok 4891 194: ok 4892 194: ok 4893 194: ok 4894 194: ok 4895 194: ok 4896 194: ok 4897 194: ok 4898 194: ok 4899 194: ok 4900 194: ok 4901 194: ok 4902 194: ok 4903 194: ok 4904 194: ok 4905 194: ok 4906 194: ok 4907 194: ok 4908 194: ok 4909 194: ok 4910 194: ok 4911 194: ok 4912 194: ok 4913 194: ok 4914 194: ok 4915 194: ok 4916 194: ok 4917 194: ok 4918 194: ok 4919 194: ok 4920 194: ok 4921 194: ok 4922 194: ok 4923 194: ok 4924 194: ok 4925 194: ok 4926 194: ok 4927 194: ok 4928 194: ok 4929 194: ok 4930 194: ok 4931 194: ok 4932 194: ok 4933 194: ok 4934 194: ok 4935 194: ok 4936 194: ok 4937 194: ok 4938 194: ok 4939 194: ok 4940 194: ok 4941 194: ok 4942 194: ok 4943 194: ok 4944 194: ok 4945 194: ok 4946 194: ok 4947 194: ok 4948 194: ok 4949 194: ok 4950 194: ok 4951 194: ok 4952 194: ok 4953 194: ok 4954 194: ok 4955 194: ok 4956 194: ok 4957 194: ok 4958 194: ok 4959 194: ok 4960 194: ok 4961 194: ok 4962 194: ok 4963 194: ok 4964 194: ok 4965 194: ok 4966 194: ok 4967 194: ok 4968 194: ok 4969 194: ok 4970 194: ok 4971 194: ok 4972 194: ok 4973 194: ok 4974 194: ok 4975 194: ok 4976 194: ok 4977 194: ok 4978 194: ok 4979 194: ok 4980 194: ok 4981 194: ok 4982 194: ok 4983 194: ok 4984 194: ok 4985 194: ok 4986 194: ok 4987 194: ok 4988 194: ok 4989 194: ok 4990 194: ok 4991 194: ok 4992 194: ok 4993 194: ok 4994 194: ok 4995 194: ok 4996 194: ok 4997 194: ok 4998 194: ok 4999 194: ok 5000 194: ok 5001 194: ok 5002 194: ok 5003 194: ok 5004 194: ok 5005 194: ok 5006 194: ok 5007 194: ok 5008 194: ok 5009 194: ok 5010 194: ok 5011 194: ok 5012 194: ok 5013 194: ok 5014 194: ok 5015 194: ok 5016 194: ok 5017 194: ok 5018 194: ok 5019 194: ok 5020 194: ok 5021 194: ok 5022 194: ok 5023 194: ok 5024 194: ok 5025 194: ok 5026 194: ok 5027 194: ok 5028 194: ok 5029 194: ok 5030 194: ok 5031 194: ok 5032 194: ok 5033 194: ok 5034 194: ok 5035 194: ok 5036 194: ok 5037 194: ok 5038 194: ok 5039 194: ok 5040 194: ok 5041 194: ok 5042 194: ok 5043 194: ok 5044 194: ok 5045 194: ok 5046 194: ok 5047 194: ok 5048 194: ok 5049 194: ok 5050 194: ok 5051 194: ok 5052 194: ok 5053 194: ok 5054 194: ok 5055 194: ok 5056 194: ok 5057 194: ok 5058 194: ok 5059 194: ok 5060 194: ok 5061 194: ok 5062 194: ok 5063 194: ok 5064 194: ok 5065 194: ok 5066 194: ok 5067 194: ok 5068 194: ok 5069 194: ok 5070 194: ok 5071 194: ok 5072 194: ok 5073 194: ok 5074 194: ok 5075 194: ok 5076 194: ok 5077 194: ok 5078 194: ok 5079 194: ok 5080 194: ok 5081 194: ok 5082 194: ok 5083 194: ok 5084 194: ok 5085 194: ok 5086 194: ok 5087 194: ok 5088 194: ok 5089 194: ok 5090 194: ok 5091 194: ok 5092 194: ok 5093 194: ok 5094 194: ok 5095 194: ok 5096 194: ok 5097 194: ok 5098 194: ok 5099 194: ok 5100 194: ok 5101 194: ok 5102 194: ok 5103 194: ok 5104 194: ok 5105 194: ok 5106 194: ok 5107 194: ok 5108 194: ok 5109 194: ok 5110 194: ok 5111 194: ok 5112 194: ok 5113 194: ok 5114 194: ok 5115 194: ok 5116 194: ok 5117 194: ok 5118 194: ok 5119 194: ok 5120 194: ok 5121 194: ok 5122 194: ok 5123 194: ok 5124 194: ok 5125 194: ok 5126 194: ok 5127 194: ok 5128 194: ok 5129 194: ok 5130 194: ok 5131 194: ok 5132 194: ok 5133 194: ok 5134 194: ok 5135 194: ok 5136 194: ok 5137 194: ok 5138 194: ok 5139 194: ok 5140 194: ok 5141 194: ok 5142 194: ok 5143 194: ok 5144 194: ok 5145 194: ok 5146 194: ok 5147 194: ok 5148 194: ok 5149 194: ok 5150 194: ok 5151 194: ok 5152 194: ok 5153 194: ok 5154 194: ok 5155 194: ok 5156 194: ok 5157 194: ok 5158 194: ok 5159 194: ok 5160 194: ok 5161 194: ok 5162 194: ok 5163 194: ok 5164 194: ok 5165 194: ok 5166 194: ok 5167 194: ok 5168 194: ok 5169 194: ok 5170 194: ok 5171 194: ok 5172 194: ok 5173 194: ok 5174 194: ok 5175 194: ok 5176 194: ok 5177 194: ok 5178 194: ok 5179 194: ok 5180 194: ok 5181 194: ok 5182 194: ok 5183 194: ok 5184 194: ok 5185 194: ok 5186 194: ok 5187 194: ok 5188 194: ok 5189 194: ok 5190 194: ok 5191 194: ok 5192 194: ok 5193 194: ok 5194 194: ok 5195 194: ok 5196 194: ok 5197 194: ok 5198 194: ok 5199 194: ok 5200 194: ok 5201 194: ok 5202 194: ok 5203 194: ok 5204 194: ok 5205 194: ok 5206 194: ok 5207 194: ok 5208 194: ok 5209 194: ok 5210 194: ok 5211 194: ok 5212 194: ok 5213 194: ok 5214 194: ok 5215 194: ok 5216 194: ok 5217 194: ok 5218 194: ok 5219 194: ok 5220 194: ok 5221 194: ok 5222 194: ok 5223 194: ok 5224 194: ok 5225 194: ok 5226 194: ok 5227 194: ok 5228 194: ok 5229 194: ok 5230 194: ok 5231 194: ok 5232 194: ok 5233 194: ok 5234 194: ok 5235 194: ok 5236 194: ok 5237 194: ok 5238 194: ok 5239 194: ok 5240 194: ok 5241 194: ok 5242 194: ok 5243 194: ok 5244 194: ok 5245 194: ok 5246 194: ok 5247 194: ok 5248 194: ok 5249 194: ok 5250 194: ok 5251 194: ok 5252 194: ok 5253 194: ok 5254 194: ok 5255 194: ok 5256 194: ok 5257 194: ok 5258 194: ok 5259 194: ok 5260 194: ok 5261 194: ok 5262 194: ok 5263 194: ok 5264 194: ok 5265 194: ok 5266 194: ok 5267 194: ok 5268 194: ok 5269 194: ok 5270 194: ok 5271 194: ok 5272 194: ok 5273 194: ok 5274 194: ok 5275 194: ok 5276 194: ok 5277 194: ok 5278 194: ok 5279 194: ok 5280 194: ok 5281 194: ok 5282 194: ok 5283 194: ok 5284 194: ok 5285 194: ok 5286 194: ok 5287 194: ok 5288 194: ok 5289 194: ok 5290 194: ok 5291 194: ok 5292 194: ok 5293 194: ok 5294 194: ok 5295 194: ok 5296 194: ok 5297 194: ok 5298 194: ok 5299 194: ok 5300 194: ok 5301 194: ok 5302 194: ok 5303 194: ok 5304 194: ok 5305 194: ok 5306 194: ok 5307 194: ok 5308 194: ok 5309 194: ok 5310 194: ok 5311 194: ok 5312 194: ok 5313 194: ok 5314 194: ok 5315 194: ok 5316 194: ok 5317 194: ok 5318 194: ok 5319 194: ok 5320 194: ok 5321 194: ok 5322 194: ok 5323 194: ok 5324 194: ok 5325 194: ok 5326 194: ok 5327 194: ok 5328 194: ok 5329 194: ok 5330 194: ok 5331 194: ok 5332 194: ok 5333 194: ok 5334 194: ok 5335 194: ok 5336 194: ok 5337 194: ok 5338 194: ok 5339 194: ok 5340 194: ok 5341 194: ok 5342 194: ok 5343 194: ok 5344 194: ok 5345 194: ok 5346 194: ok 5347 194: ok 5348 194: ok 5349 194: ok 5350 194: ok 5351 194: ok 5352 194: ok 5353 194: ok 5354 194: ok 5355 194: ok 5356 194: ok 5357 194: ok 5358 194: ok 5359 194: ok 5360 194: ok 5361 194: ok 5362 194: ok 5363 194: ok 5364 194: ok 5365 194: ok 5366 194: ok 5367 194: ok 5368 194: ok 5369 194: ok 5370 194: ok 5371 194: ok 5372 194: ok 5373 194: ok 5374 194: ok 5375 194: ok 5376 194: ok 5377 194: ok 5378 194: ok 5379 194: ok 5380 194: ok 5381 194: ok 5382 194: ok 5383 194: ok 5384 194: ok 5385 194: ok 5386 194: ok 5387 194: ok 5388 194: ok 5389 194: ok 5390 194: ok 5391 194: ok 5392 194: ok 5393 194: ok 5394 194: ok 5395 194: ok 5396 194: ok 5397 194: ok 5398 194: ok 5399 194: ok 5400 194: ok 5401 194: ok 5402 194: ok 5403 194: ok 5404 194: ok 5405 194: ok 5406 194: ok 5407 194: ok 5408 194: ok 5409 194: ok 5410 194: ok 5411 194: ok 5412 194: ok 5413 194: ok 5414 194: ok 5415 194: ok 5416 194: ok 5417 194: ok 5418 194: ok 5419 194: ok 5420 194: ok 5421 194: ok 5422 194: ok 5423 194: ok 5424 194: ok 5425 194: ok 5426 194: ok 5427 194: ok 5428 194: ok 5429 194: ok 5430 194: ok 5431 194: ok 5432 194: ok 5433 194: ok 5434 194: ok 5435 194: ok 5436 194: ok 5437 194: ok 5438 194: ok 5439 194: ok 5440 194: ok 5441 194: ok 5442 194: ok 5443 194: ok 5444 194: ok 5445 194: ok 5446 194: ok 5447 194: ok 5448 194: ok 5449 194: ok 5450 194: ok 5451 194: ok 5452 194: ok 5453 194: ok 5454 194: ok 5455 194: ok 5456 194: ok 5457 194: ok 5458 194: ok 5459 194: ok 5460 194: ok 5461 194: ok 5462 194: ok 5463 194: ok 5464 194: ok 5465 194: ok 5466 194: ok 5467 194: ok 5468 194: ok 5469 194: ok 5470 194: ok 5471 194: ok 5472 194: ok 5473 194: ok 5474 194: ok 5475 194: ok 5476 194: ok 5477 194: ok 5478 194: ok 5479 194: ok 5480 194: ok 5481 194: ok 5482 194: ok 5483 194: ok 5484 194: ok 5485 194: ok 5486 194: ok 5487 194: ok 5488 194: ok 5489 194: ok 5490 194: ok 5491 194: ok 5492 194: ok 5493 194: ok 5494 194: ok 5495 194: ok 5496 194: ok 5497 194: ok 5498 194: ok 5499 194: ok 5500 194: ok 5501 194: ok 5502 194: ok 5503 194: ok 5504 194: ok 5505 194: ok 5506 194: ok 5507 194: ok 5508 194: ok 5509 194: ok 5510 194: ok 5511 194: ok 5512 194: ok 5513 194: ok 5514 194: ok 5515 194: ok 5516 194: ok 5517 194: ok 5518 194: ok 5519 194: ok 5520 194: ok 5521 194: ok 5522 194: ok 5523 194: ok 5524 194: ok 5525 194: ok 5526 194: ok 5527 194: ok 5528 194: ok 5529 194: ok 5530 194: ok 5531 194: ok 5532 194: ok 5533 194: ok 5534 194: ok 5535 194: ok 5536 194: ok 5537 194: ok 5538 194: ok 5539 194: ok 5540 194: ok 5541 194: ok 5542 194: ok 5543 194: ok 5544 194: ok 5545 194: ok 5546 194: ok 5547 194: ok 5548 194: ok 5549 194: ok 5550 194: ok 5551 194: ok 5552 194: ok 5553 194: ok 5554 194: ok 5555 194: ok 5556 194: ok 5557 194: ok 5558 194: ok 5559 194: ok 5560 194: ok 5561 194: ok 5562 194: ok 5563 194: ok 5564 194: ok 5565 194: ok 5566 194: ok 5567 194: ok 5568 194: ok 5569 194: ok 5570 194: ok 5571 194: ok 5572 194: ok 5573 194: ok 5574 194: ok 5575 194: ok 5576 194: ok 5577 194: ok 5578 194: ok 5579 194: ok 5580 194: ok 5581 194: ok 5582 194: ok 5583 194: ok 5584 194: ok 5585 194: ok 5586 194: ok 5587 194: ok 5588 194: ok 5589 194: ok 5590 194: ok 5591 194: ok 5592 194: ok 5593 194: ok 5594 194: ok 5595 194: ok 5596 194: ok 5597 194: ok 5598 194: ok 5599 194: ok 5600 194: ok 5601 194: ok 5602 194: ok 5603 194: ok 5604 194: ok 5605 194: ok 5606 194: ok 5607 194: ok 5608 194: ok 5609 194: ok 5610 194: ok 5611 194: ok 5612 194: ok 5613 194: ok 5614 194: ok 5615 194: ok 5616 194: ok 5617 194: ok 5618 194: ok 5619 194: ok 5620 194: ok 5621 194: ok 5622 194: ok 5623 194: ok 5624 194: ok 5625 194: ok 5626 194: ok 5627 194: ok 5628 194: ok 5629 194: ok 5630 194: ok 5631 194: ok 5632 194: ok 5633 194: ok 5634 194: ok 5635 194: ok 5636 194: ok 5637 194: ok 5638 194: ok 5639 194: ok 5640 194: ok 5641 194: ok 5642 194: ok 5643 194: ok 5644 194: ok 5645 194: ok 5646 194: ok 5647 194: ok 5648 194: ok 5649 194: ok 5650 194: ok 5651 194: ok 5652 194: ok 5653 194: ok 5654 194: ok 5655 194: ok 5656 194: ok 5657 194: ok 5658 194: ok 5659 194: ok 5660 194: ok 5661 194: ok 5662 194: ok 5663 194: ok 5664 194: ok 5665 194: ok 5666 194: ok 5667 194: ok 5668 194: ok 5669 194: ok 5670 194: ok 5671 194: ok 5672 194: ok 5673 194: ok 5674 194: ok 5675 194: ok 5676 194: ok 5677 194: ok 5678 194: ok 5679 194: ok 5680 194: ok 5681 194: ok 5682 194: ok 5683 194: ok 5684 194: ok 5685 194: ok 5686 194: ok 5687 194: ok 5688 194: ok 5689 194: ok 5690 194: ok 5691 194: ok 5692 194: ok 5693 194: ok 5694 194: ok 5695 194: ok 5696 194: ok 5697 194: ok 5698 194: ok 5699 194: ok 5700 194: ok 5701 194: ok 5702 194: ok 5703 194: ok 5704 194: ok 5705 194: ok 5706 194: ok 5707 194: ok 5708 194: ok 5709 194: ok 5710 194: ok 5711 194: ok 5712 194: ok 5713 194: ok 5714 194: ok 5715 194: ok 5716 194: ok 5717 194: ok 5718 194: ok 5719 194: ok 5720 194: ok 5721 194: ok 5722 194: ok 5723 194: ok 5724 194: ok 5725 194: ok 5726 194: ok 5727 194: ok 5728 194: ok 5729 194: ok 5730 194: ok 5731 194: ok 5732 194: ok 5733 194: ok 5734 194: ok 5735 194: ok 5736 194: ok 5737 194: ok 5738 194: ok 5739 194: ok 5740 194: ok 5741 194: ok 5742 194: ok 5743 194: ok 5744 194: ok 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5822 194: ok 5823 194: ok 5824 194: ok 5825 194: ok 5826 194: ok 5827 194: ok 5828 194: ok 5829 194: ok 5830 194: ok 5831 194: ok 5832 194: ok 5833 194: ok 5834 194: ok 5835 194: ok 5836 194: ok 5837 194: ok 5838 194: ok 5839 194: ok 5840 194: ok 5841 194: ok 5842 194: ok 5843 194: ok 5844 194: ok 5845 194: ok 5846 194: ok 5847 194: ok 5848 194: ok 5849 194: ok 5850 194: ok 5851 194: ok 5852 194: ok 5853 194: ok 5854 194: ok 5855 194: ok 5856 194: ok 5857 194: ok 5858 194: ok 5859 194: ok 5860 194: ok 5861 194: ok 5862 194: ok 5863 194: ok 5864 194: ok 5865 194: ok 5866 194: ok 5867 194: ok 5868 194: ok 5869 194: ok 5870 194: ok 5871 194: ok 5872 194: ok 5873 194: ok 5874 194: ok 5875 194: ok 5876 194: ok 5877 194: ok 5878 194: ok 5879 194: ok 5880 194: ok 5881 194: ok 5882 194: ok 5883 194: ok 5884 194: ok 5885 194: ok 5886 194: ok 5887 194: ok 5888 194: ok 5889 194: ok 5890 194: ok 5891 194: ok 5892 194: ok 5893 194: ok 5894 194: ok 5895 194: ok 5896 194: ok 5897 194: ok 5898 194: ok 5899 194: ok 5900 194: ok 5901 194: ok 5902 194: ok 5903 194: ok 5904 194: ok 5905 194: ok 5906 194: ok 5907 194: ok 5908 194: ok 5909 194: ok 5910 194: ok 5911 194: ok 5912 194: ok 5913 194: ok 5914 194: ok 5915 194: ok 5916 194: ok 5917 194: ok 5918 194: ok 5919 194: ok 5920 194: ok 5921 194: ok 5922 194: ok 5923 194: ok 5924 194: ok 5925 194: ok 5926 194: ok 5927 194: ok 5928 194: ok 5929 194: ok 5930 194: ok 5931 194: ok 5932 194: ok 5933 194: ok 5934 194: ok 5935 194: ok 5936 194: ok 5937 194: ok 5938 194: ok 5939 194: ok 5940 194: ok 5941 194: ok 5942 194: ok 5943 194: ok 5944 194: ok 5945 194: ok 5946 194: ok 5947 194: ok 5948 194: ok 5949 194: ok 5950 194: ok 5951 194: ok 5952 194: ok 5953 194: ok 5954 194: ok 5955 194: ok 5956 194: ok 5957 194: ok 5958 194: ok 5959 194: ok 5960 194: ok 5961 194: ok 5962 194: ok 5963 194: ok 5964 194: ok 5965 194: ok 5966 194: ok 5967 194: ok 5968 194: ok 5969 194: ok 5970 194: ok 5971 194: ok 5972 194: ok 5973 194: ok 5974 194: ok 5975 194: ok 5976 194: ok 5977 194: ok 5978 194: ok 5979 194: ok 5980 194: ok 5981 194: ok 5982 194: ok 5983 194: ok 5984 194: ok 5985 194: ok 5986 194: ok 5987 194: ok 5988 194: ok 5989 194: ok 5990 194: ok 5991 194: ok 5992 194: ok 5993 194: ok 5994 194: ok 5995 194: ok 5996 194: ok 5997 194: ok 5998 194: ok 5999 194: ok 6000 194: ok 6001 194: ok 6002 194: ok 6003 194: ok 6004 194: ok 6005 194: ok 6006 194: ok 6007 194: ok 6008 194: ok 6009 194: ok 6010 194: ok 6011 194: ok 6012 194: ok 6013 194: ok 6014 194: ok 6015 194: ok 6016 194: ok 6017 194: ok 6018 194: ok 6019 194: ok 6020 194: ok 6021 194: ok 6022 194: ok 6023 194: ok 6024 194: ok 6025 194: ok 6026 194: ok 6027 194: ok 6028 194: ok 6029 194: ok 6030 194: ok 6031 194: ok 6032 194: ok 6033 194: ok 6034 194: ok 6035 194: ok 6036 194: ok 6037 194: ok 6038 194: ok 6039 194: ok 6040 194: ok 6041 194: ok 6042 194: ok 6043 194: ok 6044 194: ok 6045 194: ok 6046 194: ok 6047 194: ok 6048 194: ok 6049 194: ok 6050 194: ok 6051 194: ok 6052 194: ok 6053 194: ok 6054 194: ok 6055 194: ok 6056 194: ok 6057 194: ok 6058 194: ok 6059 194: ok 6060 194: ok 6061 194: ok 6062 194: ok 6063 194: ok 6064 194: ok 6065 194: ok 6066 194: ok 6067 194: ok 6068 194: ok 6069 194: ok 6070 194: ok 6071 194: ok 6072 194: ok 6073 194: ok 6074 194: ok 6075 194: ok 6076 194: ok 6077 194: ok 6078 194: ok 6079 194: ok 6080 194: ok 6081 194: ok 6082 194: ok 6083 194: ok 6084 194: ok 6085 194: ok 6086 194: ok 6087 194: ok 6088 194: ok 6089 194: ok 6090 194: ok 6091 194: ok 6092 194: ok 6093 194: ok 6094 194: ok 6095 194: ok 6096 194: ok 6097 194: ok 6098 194: ok 6099 194: ok 6100 194: ok 6101 194: ok 6102 194: ok 6103 194: ok 6104 194: ok 6105 194: ok 6106 194: ok 6107 194: ok 6108 194: ok 6109 194: ok 6110 194: ok 6111 194: ok 6112 194: ok 6113 194: ok 6114 194: ok 6115 194: ok 6116 194: ok 6117 194: ok 6118 194: ok 6119 194: ok 6120 194: ok 6121 194: ok 6122 194: ok 6123 194: ok 6124 194: ok 6125 194: ok 6126 194: ok 6127 194: ok 6128 194: ok 6129 194: ok 6130 194: ok 6131 194: ok 6132 194: ok 6133 194: ok 6134 194: ok 6135 194: ok 6136 194: ok 6137 194: ok 6138 194: ok 6139 194: ok 6140 194: ok 6141 194: ok 6142 194: ok 6143 194: ok 6144 194: ok 6145 194: ok 6146 194: ok 6147 194: ok 6148 194: ok 6149 194: ok 6150 194: ok 6151 194: ok 6152 194: ok 6153 194: ok 6154 194: ok 6155 194: ok 6156 194: ok 6157 194: ok 6158 194: ok 6159 194: ok 6160 194: ok 6161 194: ok 6162 194: ok 6163 194: ok 6164 194: ok 6165 194: ok 6166 194: ok 6167 194: ok 6168 194: ok 6169 194: ok 6170 194: ok 6171 194: ok 6172 194: ok 6173 194: ok 6174 194: ok 6175 194: ok 6176 194: ok 6177 194: ok 6178 194: ok 6179 194: ok 6180 194: ok 6181 194: ok 6182 194: ok 6183 194: ok 6184 194: ok 6185 194: ok 6186 194: ok 6187 194: ok 6188 194: ok 6189 194: ok 6190 194: ok 6191 194: ok 6192 194: ok 6193 194: ok 6194 194: ok 6195 194: ok 6196 194: ok 6197 194: ok 6198 194: ok 6199 194: ok 6200 194: ok 6201 194: ok 6202 194: ok 6203 194: ok 6204 194: ok 6205 194: ok 6206 194: ok 6207 194: ok 6208 194: ok 6209 194: ok 6210 194: ok 6211 194: ok 6212 194: ok 6213 194: ok 6214 194: ok 6215 194: ok 6216 194: ok 6217 194: ok 6218 194: ok 6219 194: ok 6220 194: ok 6221 194: ok 6222 194: ok 6223 194: ok 6224 194: ok 6225 194: ok 6226 194: ok 6227 194: ok 6228 194: ok 6229 194: ok 6230 194: ok 6231 194: ok 6232 194: ok 6233 194: ok 6234 194: ok 6235 194: ok 6236 194: ok 6237 194: ok 6238 194: ok 6239 194: ok 6240 194: ok 6241 194: ok 6242 194: ok 6243 194: ok 6244 194: ok 6245 194: ok 6246 194: ok 6247 194: ok 6248 194: ok 6249 194: ok 6250 194: ok 6251 194: ok 6252 194: ok 6253 194: ok 6254 194: ok 6255 194: ok 6256 194: ok 6257 194: ok 6258 194: ok 6259 194: ok 6260 194: ok 6261 194: ok 6262 194: ok 6263 194: ok 6264 194: ok 6265 194: ok 6266 194: ok 6267 194: ok 6268 194: ok 6269 194: ok 6270 194: ok 6271 194: ok 6272 194: ok 6273 194: ok 6274 194: ok 6275 194: ok 6276 194: ok 6277 194: ok 6278 194: ok 6279 194: ok 6280 194: ok 6281 194: ok 6282 194: ok 6283 194: ok 6284 194: ok 6285 194: ok 6286 194: ok 6287 194: ok 6288 194: ok 6289 194: ok 6290 194: ok 6291 194: ok 6292 194: ok 6293 194: ok 6294 194: ok 6295 194: ok 6296 194: ok 6297 194: ok 6298 194: ok 6299 194: ok 6300 194: ok 6301 194: ok 6302 194: ok 6303 194: ok 6304 194: ok 6305 194: ok 6306 194: ok 6307 194: ok 6308 194: ok 6309 194: ok 6310 194: ok 6311 194: ok 6312 194: ok 6313 194: ok 6314 194: ok 6315 194: ok 6316 194: ok 6317 194: ok 6318 194: ok 6319 194: ok 6320 194: ok 6321 194: ok 6322 194: ok 6323 194: ok 6324 194: ok 6325 194: ok 6326 194: ok 6327 194: ok 6328 194: ok 6329 194: ok 6330 194: ok 6331 194: ok 6332 194: ok 6333 194: ok 6334 194: ok 6335 194: ok 6336 194: ok 6337 194: ok 6338 194: ok 6339 194: ok 6340 194: ok 6341 194: ok 6342 194: ok 6343 194: ok 6344 194: ok 6345 194: ok 6346 194: ok 6347 194: ok 6348 194: ok 6349 194: ok 6350 194: ok 6351 194: ok 6352 194: ok 6353 194: ok 6354 194: ok 6355 194: ok 6356 194: ok 6357 194: ok 6358 194: ok 6359 194: ok 6360 194: ok 6361 194: ok 6362 194: ok 6363 194: ok 6364 194: ok 6365 194: ok 6366 194: ok 6367 194: ok 6368 194: ok 6369 194: ok 6370 194: ok 6371 194: ok 6372 194: ok 6373 194: ok 6374 194: ok 6375 194: ok 6376 194: ok 6377 194: ok 6378 194: ok 6379 194: ok 6380 194: ok 6381 194: ok 6382 194: ok 6383 194: ok 6384 194: ok 6385 194: ok 6386 194: ok 6387 194: ok 6388 194: ok 6389 194: ok 6390 194: ok 6391 194: ok 6392 194: ok 6393 194: ok 6394 194: ok 6395 194: ok 6396 194: ok 6397 194: ok 6398 194: ok 6399 194: ok 6400 194: ok 6401 194: ok 6402 194: ok 6403 194: ok 6404 194: ok 6405 194: ok 6406 194: ok 6407 194: ok 6408 194: ok 6409 194: ok 6410 194: ok 6411 194: ok 6412 194: ok 6413 194: ok 6414 194: ok 6415 194: ok 6416 194: ok 6417 194: ok 6418 194: ok 6419 194: ok 6420 194: ok 6421 194: ok 6422 194: ok 6423 194: ok 6424 194: ok 6425 194: ok 6426 194: ok 6427 194: ok 6428 194: ok 6429 194: ok 6430 194: ok 6431 194: ok 6432 194: ok 6433 194: ok 6434 194: ok 6435 194: ok 6436 194: ok 6437 194: ok 6438 194: ok 6439 194: ok 6440 194: ok 6441 194: ok 6442 194: ok 6443 194: ok 6444 194: ok 6445 194: ok 6446 194: ok 6447 194: ok 6448 194: ok 6449 194: ok 6450 194: ok 6451 194: ok 6452 194: ok 6453 194: ok 6454 194: ok 6455 194: ok 6456 194: ok 6457 194: ok 6458 194: ok 6459 194: ok 6460 194: ok 6461 194: ok 6462 194: ok 6463 194: ok 6464 194: ok 6465 194: ok 6466 194: ok 6467 194: ok 6468 194: ok 6469 194: ok 6470 194: ok 6471 194: ok 6472 194: ok 6473 194: ok 6474 194: ok 6475 194: ok 6476 194: ok 6477 194: ok 6478 194: ok 6479 194: ok 6480 194: ok 6481 194: ok 6482 194: ok 6483 194: ok 6484 194: ok 6485 194: ok 6486 194: ok 6487 194: ok 6488 194: ok 6489 194: ok 6490 194: ok 6491 194: ok 6492 194: ok 6493 194: ok 6494 194: ok 6495 194: ok 6496 194: ok 6497 194: ok 6498 194: ok 6499 194: ok 6500 194: ok 6501 194: ok 6502 194: ok 6503 194: ok 6504 194: ok 6505 194: ok 6506 194: ok 6507 194: ok 6508 194: ok 6509 194: ok 6510 194: ok 6511 194: ok 6512 194: ok 6513 194: ok 6514 194: ok 6515 194: ok 6516 194: ok 6517 194: ok 6518 194: ok 6519 194: ok 6520 194: ok 6521 194: ok 6522 194: ok 6523 194: ok 6524 194: ok 6525 194: ok 6526 194: ok 6527 194: ok 6528 194: ok 6529 194: ok 6530 194: ok 6531 194: ok 6532 194: ok 6533 194: ok 6534 194: ok 6535 194: ok 6536 194: ok 6537 194: ok 6538 194: ok 6539 194: ok 6540 194: ok 6541 194: ok 6542 194: ok 6543 194: ok 6544 194: ok 6545 194: ok 6546 194: ok 6547 194: ok 6548 194: ok 6549 194: ok 6550 194: ok 6551 194: ok 6552 194: ok 6553 194: ok 6554 194: ok 6555 194: ok 6556 194: ok 6557 194: ok 6558 194: ok 6559 194: ok 6560 194: ok 6561 194: ok 6562 194: ok 6563 194: ok 6564 194: ok 6565 194: ok 6566 194: ok 6567 194: ok 6568 194: ok 6569 194: ok 6570 194: ok 6571 194: ok 6572 194: ok 6573 194: ok 6574 194: ok 6575 194: ok 6576 194: ok 6577 194: ok 6578 194: ok 6579 194: ok 6580 194: ok 6581 194: ok 6582 194: ok 6583 194: ok 6584 194: ok 6585 194: ok 6586 194: ok 6587 194: ok 6588 194: ok 6589 194: ok 6590 194: ok 6591 194: ok 6592 194: ok 6593 194: ok 6594 194: ok 6595 194: ok 6596 194: ok 6597 194: ok 6598 194: ok 6599 194: ok 6600 194: ok 6601 194: ok 6602 194: ok 6603 194: ok 6604 194: ok 6605 194: ok 6606 194: ok 6607 194: ok 6608 194: ok 6609 194: ok 6610 194: ok 6611 194: ok 6612 194: ok 6613 194: ok 6614 194: ok 6615 194: ok 6616 194: ok 6617 194: ok 6618 194: ok 6619 194: ok 6620 194: ok 6621 194: ok 6622 194: ok 6623 194: ok 6624 194: ok 6625 194: ok 6626 194: ok 6627 194: ok 6628 194: ok 6629 194: ok 6630 194: ok 6631 194: ok 6632 194: ok 6633 194: ok 6634 194: ok 6635 194: ok 6636 194: ok 6637 194: ok 6638 194: ok 6639 194: ok 6640 194: ok 6641 194: ok 6642 194: ok 6643 194: ok 6644 194: ok 6645 194: ok 6646 194: ok 6647 194: ok 6648 194: ok 6649 194: ok 6650 194: ok 6651 194: ok 6652 194: ok 6653 194: ok 6654 194: ok 6655 194: ok 6656 194: ok 6657 194: ok 6658 194: ok 6659 194: ok 6660 194: ok 6661 194: ok 6662 194: ok 6663 194: ok 6664 194: ok 6665 194: ok 6666 194: ok 6667 194: ok 6668 194: ok 6669 194: ok 6670 194: ok 6671 194: ok 6672 194: ok 6673 194: ok 6674 194: ok 6675 194: ok 6676 194: ok 6677 194: ok 6678 194: ok 6679 194: ok 6680 194: ok 6681 194: ok 6682 194: ok 6683 194: ok 6684 194: ok 6685 194: ok 6686 194: ok 6687 194: ok 6688 194: ok 6689 194: ok 6690 194: ok 6691 194: ok 6692 194: ok 6693 194: ok 6694 194: ok 6695 194: ok 6696 194: ok 6697 194: ok 6698 194: ok 6699 194: ok 6700 194: ok 6701 194: ok 6702 194: ok 6703 194: ok 6704 194: ok 6705 194: ok 6706 194: ok 6707 194: ok 6708 194: ok 6709 194: ok 6710 194: ok 6711 194: ok 6712 194: ok 6713 194: ok 6714 194: ok 6715 194: ok 6716 194: ok 6717 194: ok 6718 194: ok 6719 194: ok 6720 194: ok 6721 194: ok 6722 194: ok 6723 194: ok 6724 194: ok 6725 194: ok 6726 194: ok 6727 194: ok 6728 194: ok 6729 194: ok 6730 194: ok 6731 194: ok 6732 194: ok 6733 194: ok 6734 194: ok 6735 194: ok 6736 194: ok 6737 194: ok 6738 194: ok 6739 194: ok 6740 194: ok 6741 194: ok 6742 194: ok 6743 194: ok 6744 194: ok 6745 194: ok 6746 194: ok 6747 194: ok 6748 194: ok 6749 194: ok 6750 194: ok 6751 194: ok 6752 194: ok 6753 194: ok 6754 194: ok 6755 194: ok 6756 194: ok 6757 194: ok 6758 194: ok 6759 194: ok 6760 194: ok 6761 194: ok 6762 194: ok 6763 194: ok 6764 194: ok 6765 194: ok 6766 194: ok 6767 194: ok 6768 194: ok 6769 194: ok 6770 194: ok 6771 194: ok 6772 194: ok 6773 194: ok 6774 194: ok 6775 194: ok 6776 194: ok 6777 194: ok 6778 194: ok 6779 194: ok 6780 194: ok 6781 194: ok 6782 194: ok 6783 194: ok 6784 194: ok 6785 194: ok 6786 194: ok 6787 194: ok 6788 194: ok 6789 194: ok 6790 194: ok 6791 194: ok 6792 194: ok 6793 194: ok 6794 194: ok 6795 194: ok 6796 194: ok 6797 194: ok 6798 194: ok 6799 194: ok 6800 194: ok 6801 194: ok 6802 194: ok 6803 194: ok 6804 194: ok 6805 194: ok 6806 194: ok 6807 194: ok 6808 194: ok 6809 194: ok 6810 194: ok 6811 194: ok 6812 194: ok 6813 194: ok 6814 194: ok 6815 194: ok 6816 194: ok 6817 194: ok 6818 194: ok 6819 194: ok 6820 194: ok 6821 194: ok 6822 194: ok 6823 194: ok 6824 194: ok 6825 194: ok 6826 194: ok 6827 194: ok 6828 194: ok 6829 194: ok 6830 194: ok 6831 194: ok 6832 194: ok 6833 194: ok 6834 194: ok 6835 194: ok 6836 194: ok 6837 194: ok 6838 194: ok 6839 194: ok 6840 194: ok 6841 194: ok 6842 194: ok 6843 194: ok 6844 194: ok 6845 194: ok 6846 194: ok 6847 194: ok 6848 194: ok 6849 194: ok 6850 194: ok 6851 194: ok 6852 194: ok 6853 194: ok 6854 194: ok 6855 194: ok 6856 194: ok 6857 194: ok 6858 194: ok 6859 194: ok 6860 194: ok 6861 194: ok 6862 194: ok 6863 194: ok 6864 194: ok 6865 194: ok 6866 194: ok 6867 194: ok 6868 194: ok 6869 194: ok 6870 194: ok 6871 194: ok 6872 194: ok 6873 194: ok 6874 194: ok 6875 194: ok 6876 194: ok 6877 194: ok 6878 194: ok 6879 194: ok 6880 194: ok 6881 194: ok 6882 194: ok 6883 194: ok 6884 194: ok 6885 194: ok 6886 194: ok 6887 194: ok 6888 194: ok 6889 194: ok 6890 194: ok 6891 194: ok 6892 194: ok 6893 194: ok 6894 194: ok 6895 194: ok 6896 194: ok 6897 194: ok 6898 194: ok 6899 194: ok 6900 194: ok 6901 194: ok 6902 194: ok 6903 194: ok 6904 194: ok 6905 194: ok 6906 194: ok 6907 194: ok 6908 194: ok 6909 194: ok 6910 194: ok 6911 194: ok 6912 194: ok 6913 194: ok 6914 194: ok 6915 194: ok 6916 194: ok 6917 194: ok 6918 194: ok 6919 194: ok 6920 194: ok 6921 194: ok 6922 194: ok 6923 194: ok 6924 194: ok 6925 194: ok 6926 194: ok 6927 194: ok 6928 194: ok 6929 194: ok 6930 194: ok 6931 194: ok 6932 194: ok 6933 194: ok 6934 194: ok 6935 194: ok 6936 194: ok 6937 194: ok 6938 194: ok 6939 194: ok 6940 194: ok 6941 194: ok 6942 194: ok 6943 194: ok 6944 194: ok 6945 194: ok 6946 194: ok 6947 194: ok 6948 194: ok 6949 194: ok 6950 194: ok 6951 194: ok 6952 194: ok 6953 194: ok 6954 194: ok 6955 194: ok 6956 194: ok 6957 194: ok 6958 194: ok 6959 194: ok 6960 194: ok 6961 194: ok 6962 194: ok 6963 194: ok 6964 194: ok 6965 194: ok 6966 194: ok 6967 194: ok 6968 194: ok 6969 194: ok 6970 194: ok 6971 194: ok 6972 194: ok 6973 194: ok 6974 194: ok 6975 194: ok 6976 194: ok 6977 194: ok 6978 194: ok 6979 194: ok 6980 194: ok 6981 194: ok 6982 194: ok 6983 194: ok 6984 194: ok 6985 194: ok 6986 194: ok 6987 194: ok 6988 194: ok 6989 194: ok 6990 194: ok 6991 194: ok 6992 194: ok 6993 194: ok 6994 194: ok 6995 194: ok 6996 194: ok 6997 194: ok 6998 194: ok 6999 194: ok 7000 194: ok 7001 194: ok 7002 194: ok 7003 194: ok 7004 194: ok 7005 194: ok 7006 194: ok 7007 194: ok 7008 194: ok 7009 194: ok 7010 194: ok 7011 194: ok 7012 194: ok 7013 194: ok 7014 194: ok 7015 194: ok 7016 194: ok 7017 194: ok 7018 194: ok 7019 194: ok 7020 194: ok 7021 194: ok 7022 194: ok 7023 194: ok 7024 194: ok 7025 194: ok 7026 194: ok 7027 194: ok 7028 194: ok 7029 194: ok 7030 194: ok 7031 194: ok 7032 194: ok 7033 194: ok 7034 194: ok 7035 194: ok 7036 194: ok 7037 194: ok 7038 194: ok 7039 194: ok 7040 194: ok 7041 194: ok 7042 194: ok 7043 194: ok 7044 194: ok 7045 194: ok 7046 194: ok 7047 194: ok 7048 194: ok 7049 194: ok 7050 194: ok 7051 194: ok 7052 194: ok 7053 194: ok 7054 194: ok 7055 194: ok 7056 194: ok 7057 194: ok 7058 194: ok 7059 194: ok 7060 194: ok 7061 194: ok 7062 194: ok 7063 194: ok 7064 194: ok 7065 194: ok 7066 194: ok 7067 194: ok 7068 194: ok 7069 194: ok 7070 194: ok 7071 194: ok 7072 194: ok 7073 194: ok 7074 194: ok 7075 194: ok 7076 194: ok 7077 194: ok 7078 194: ok 7079 194: ok 7080 194: ok 7081 194: ok 7082 194: ok 7083 194: ok 7084 194: ok 7085 194: ok 7086 194: ok 7087 194: ok 7088 194: ok 7089 194: ok 7090 194: ok 7091 194: ok 7092 194: ok 7093 194: ok 7094 194: ok 7095 194: ok 7096 194: ok 7097 194: ok 7098 194: ok 7099 194: ok 7100 194: ok 7101 194: ok 7102 194: ok 7103 194: ok 7104 194: ok 7105 194: ok 7106 194: ok 7107 194: ok 7108 194: ok 7109 194: ok 7110 194: ok 7111 194: ok 7112 194: ok 7113 194: ok 7114 194: ok 7115 194: ok 7116 194: ok 7117 194: ok 7118 194: ok 7119 194: ok 7120 194: ok 7121 194: ok 7122 194: ok 7123 194: ok 7124 194: ok 7125 194: ok 7126 194: ok 7127 194: ok 7128 194: ok 7129 194: ok 7130 194: ok 7131 194: ok 7132 194: ok 7133 194: ok 7134 194: ok 7135 194: ok 7136 194: ok 7137 194: ok 7138 194: ok 7139 194: ok 7140 194: ok 7141 194: ok 7142 194: ok 7143 194: ok 7144 194: ok 7145 194: ok 7146 194: ok 7147 194: ok 7148 194: ok 7149 194: ok 7150 194: ok 7151 194: ok 7152 194: ok 7153 194: ok 7154 194: ok 7155 194: ok 7156 194: ok 7157 194: ok 7158 194: ok 7159 194: ok 7160 194: ok 7161 194: ok 7162 194: ok 7163 194: ok 7164 194: ok 7165 194: ok 7166 194: ok 7167 194: ok 7168 194: ok 7169 194: ok 7170 194: ok 7171 194: ok 7172 194: ok 7173 194: ok 7174 194: ok 7175 194: ok 7176 194: ok 7177 194: ok 7178 194: ok 7179 194: ok 7180 194: ok 7181 194: ok 7182 194: ok 7183 194: ok 7184 194: ok 7185 194: ok 7186 194: ok 7187 194: ok 7188 194: ok 7189 194: ok 7190 194: ok 7191 194: ok 7192 194: ok 7193 194: ok 7194 194: ok 7195 194: ok 7196 194: ok 7197 194: ok 7198 194: ok 7199 194: ok 7200 194: ok 7201 194: ok 7202 194: ok 7203 194: ok 7204 194: ok 7205 194: ok 7206 194: ok 7207 194: ok 7208 194: ok 7209 194: ok 7210 194: ok 7211 194: ok 7212 194: ok 7213 194: ok 7214 194: ok 7215 194: ok 7216 194: ok 7217 194: ok 7218 194: ok 7219 194: ok 7220 194: ok 7221 194: ok 7222 194: ok 7223 194: ok 7224 194: ok 7225 194: ok 7226 194: ok 7227 194: ok 7228 194: ok 7229 194: ok 7230 194: ok 7231 194: ok 7232 194: ok 7233 194: ok 7234 194: ok 7235 194: ok 7236 194: ok 7237 194: ok 7238 194: ok 7239 194: ok 7240 194: ok 7241 194: ok 7242 194: ok 7243 194: ok 7244 194: ok 7245 194: ok 7246 194: ok 7247 194: ok 7248 194: ok 7249 194: ok 7250 194: ok 7251 194: ok 7252 194: ok 7253 194: ok 7254 194: ok 7255 194: ok 7256 194: ok 7257 194: ok 7258 194: ok 7259 194: ok 7260 194: ok 7261 194: ok 7262 194: ok 7263 194: ok 7264 194: ok 7265 194: ok 7266 194: ok 7267 194: ok 7268 194: ok 7269 194: ok 7270 194: ok 7271 194: ok 7272 194: ok 7273 194: ok 7274 194: ok 7275 194: ok 7276 194: ok 7277 194: ok 7278 194: ok 7279 194: ok 7280 194: ok 7281 194: ok 7282 194: ok 7283 194: ok 7284 194: ok 7285 194: ok 7286 194: ok 7287 194: ok 7288 194: ok 7289 194: ok 7290 194: ok 7291 194: ok 7292 194: ok 7293 194: ok 7294 194: ok 7295 194: ok 7296 194: ok 7297 194: ok 7298 194: ok 7299 194: ok 7300 194: ok 7301 194: ok 7302 194: ok 7303 194: ok 7304 194: ok 7305 194: ok 7306 194: ok 7307 194: ok 7308 194: ok 7309 194: ok 7310 194: ok 7311 194: ok 7312 194: ok 7313 194: ok 7314 194: ok 7315 194: ok 7316 194: ok 7317 194: ok 7318 194: ok 7319 194: ok 7320 194: ok 7321 194: ok 7322 194: ok 7323 194: ok 7324 194: ok 7325 194: ok 7326 194: ok 7327 194: ok 7328 194: ok 7329 194: ok 7330 194: ok 7331 194: ok 7332 194: ok 7333 194: ok 7334 194: ok 7335 194: ok 7336 194: ok 7337 194: ok 7338 194: ok 7339 194: ok 7340 194: ok 7341 194: ok 7342 194: ok 7343 194: ok 7344 194: ok 7345 194: ok 7346 194: ok 7347 194: ok 7348 194: ok 7349 194: ok 7350 194: ok 7351 194: ok 7352 194: ok 7353 194: ok 7354 194: ok 7355 194: ok 7356 194: ok 7357 194: ok 7358 194: ok 7359 194: ok 7360 194: ok 7361 194: ok 7362 194: ok 7363 194: ok 7364 194: ok 7365 194: ok 7366 194: ok 7367 194: ok 7368 194: ok 7369 194: ok 7370 194: ok 7371 194: ok 7372 194: ok 7373 194: ok 7374 194: ok 7375 194: ok 7376 194: ok 7377 194: ok 7378 194: ok 7379 194: ok 7380 194: ok 7381 194: ok 7382 194: ok 7383 194: ok 7384 194: ok 7385 194: ok 7386 194: ok 7387 194: ok 7388 194: ok 7389 194: ok 7390 194: ok 7391 194: ok 7392 194: ok 7393 194: ok 7394 194: ok 7395 194: ok 7396 194: ok 7397 194: ok 7398 194: ok 7399 194: ok 7400 194: ok 7401 194: ok 7402 194: ok 7403 194: ok 7404 194: ok 7405 194: ok 7406 194: ok 7407 194: ok 7408 194: ok 7409 194: ok 7410 194: ok 7411 194: ok 7412 194: ok 7413 194: ok 7414 194: ok 7415 194: ok 7416 194: ok 7417 194: ok 7418 194: ok 7419 194: ok 7420 194: ok 7421 194: ok 7422 194: ok 7423 194: ok 7424 194: ok 7425 194: ok 7426 194: ok 7427 194: ok 7428 194: ok 7429 194: ok 7430 194: ok 7431 194: ok 7432 194: ok 7433 194: ok 7434 194: ok 7435 194: ok 7436 194: ok 7437 194: ok 7438 194: ok 7439 194: ok 7440 194: ok 7441 194: ok 7442 194: ok 7443 194: ok 7444 194: ok 7445 194: ok 7446 194: ok 7447 194: ok 7448 194: ok 7449 194: ok 7450 194: ok 7451 194: ok 7452 194: ok 7453 194: ok 7454 194: ok 7455 194: ok 7456 194: ok 7457 194: ok 7458 194: ok 7459 194: ok 7460 194: ok 7461 194: ok 7462 194: ok 7463 194: ok 7464 194: ok 7465 194: ok 7466 194: ok 7467 194: ok 7468 194: ok 7469 194: ok 7470 194: ok 7471 194: ok 7472 194: ok 7473 194: ok 7474 194: ok 7475 194: ok 7476 194: ok 7477 194: ok 7478 194: ok 7479 194: ok 7480 194: ok 7481 194: ok 7482 194: ok 7483 194: ok 7484 194: ok 7485 194: ok 7486 194: ok 7487 194: ok 7488 194: ok 7489 194: ok 7490 194: ok 7491 194: ok 7492 194: ok 7493 194: ok 7494 194: ok 7495 194: ok 7496 194: ok 7497 194: ok 7498 194: ok 7499 194: ok 7500 194: ok 7501 194: ok 7502 194: ok 7503 194: ok 7504 194: ok 7505 194: ok 7506 194: ok 7507 194: ok 7508 194: ok 7509 194: ok 7510 194: ok 7511 194: ok 7512 194: ok 7513 194: ok 7514 194: ok 7515 194: ok 7516 194: ok 7517 194: ok 7518 194: ok 7519 194: ok 7520 194: ok 7521 194: ok 7522 194: ok 7523 194: ok 7524 194: ok 7525 194: ok 7526 194: ok 7527 194: ok 7528 194: ok 7529 194: ok 7530 194: ok 7531 194: ok 7532 194: ok 7533 194: ok 7534 194: ok 7535 194: ok 7536 194: ok 7537 194: ok 7538 194: ok 7539 194: ok 7540 194: ok 7541 194: ok 7542 194: ok 7543 194: ok 7544 194: ok 7545 194: ok 7546 194: ok 7547 194: ok 7548 194: ok 7549 194: ok 7550 194: ok 7551 194: ok 7552 194: ok 7553 194: ok 7554 194: ok 7555 194: ok 7556 194: ok 7557 194: ok 7558 194: ok 7559 194: ok 7560 194: ok 7561 194: ok 7562 194: ok 7563 194: ok 7564 194: ok 7565 194: ok 7566 194: ok 7567 194: ok 7568 194: ok 7569 194: ok 7570 194: ok 7571 194: ok 7572 194: ok 7573 194: ok 7574 194: ok 7575 194: ok 7576 194: ok 7577 194: ok 7578 194: ok 7579 194: ok 7580 194: ok 7581 194: ok 7582 194: ok 7583 194: ok 7584 194: ok 7585 194: ok 7586 194: ok 7587 194: ok 7588 194: ok 7589 194: ok 7590 194: ok 7591 194: ok 7592 194: ok 7593 194: ok 7594 194: ok 7595 194: ok 7596 194: ok 7597 194: ok 7598 194: ok 7599 194: ok 7600 194: ok 7601 194: ok 7602 194: ok 7603 194: ok 7604 194: ok 7605 194: ok 7606 194: ok 7607 194: ok 7608 194: ok 7609 194: ok 7610 194: ok 7611 194: ok 7612 194: ok 7613 194: ok 7614 194: ok 7615 194: ok 7616 194: ok 7617 194: ok 7618 194: ok 7619 194: ok 7620 194: ok 7621 194: ok 7622 194: ok 7623 194: ok 7624 194: ok 7625 194: ok 7626 194: ok 7627 194: ok 7628 194: ok 7629 194: ok 7630 194: ok 7631 194: ok 7632 194: ok 7633 194: ok 7634 194: ok 7635 194: ok 7636 194: ok 7637 194: ok 7638 194: ok 7639 194: ok 7640 194: ok 7641 194: ok 7642 194: ok 7643 194: ok 7644 194: ok 7645 194: ok 7646 194: ok 7647 194: ok 7648 194: ok 7649 194: ok 7650 194: ok 7651 194: ok 7652 194: ok 7653 194: ok 7654 194: ok 7655 194: ok 7656 194: ok 7657 194: ok 7658 194: ok 7659 194: ok 7660 194: ok 7661 194: ok 7662 194: ok 7663 194: ok 7664 194: ok 7665 194: ok 7666 194: ok 7667 194: ok 7668 194: ok 7669 194: ok 7670 194: ok 7671 194: ok 7672 194: ok 7673 194: ok 7674 194: ok 7675 194: ok 7676 194: ok 7677 194: ok 7678 194: ok 7679 194: ok 7680 194: ok 7681 194: ok 7682 194: ok 7683 194: ok 7684 194: ok 7685 194: ok 7686 194: ok 7687 194: ok 7688 194: ok 7689 194: ok 7690 194: ok 7691 194: ok 7692 194: ok 7693 194: ok 7694 194: ok 7695 194: ok 7696 194: ok 7697 194: ok 7698 194: ok 7699 194: ok 7700 194: ok 7701 194: ok 7702 194: ok 7703 194: ok 7704 194: ok 7705 194: ok 7706 194: ok 7707 194: ok 7708 194: ok 7709 194: ok 7710 194: ok 7711 194: ok 7712 194: ok 7713 194: ok 7714 194: ok 7715 194: ok 7716 194: ok 7717 194: ok 7718 194: ok 7719 194: ok 7720 194: ok 7721 194: ok 7722 194: ok 7723 194: ok 7724 194: ok 7725 194: ok 7726 194: ok 7727 194: ok 7728 194: ok 7729 194: ok 7730 194: ok 7731 194: ok 7732 194: ok 7733 194: ok 7734 194: ok 7735 194: ok 7736 194: ok 7737 194: ok 7738 194: ok 7739 194: ok 7740 194: ok 7741 194: ok 7742 194: ok 7743 194: ok 7744 194: ok 7745 194: ok 7746 194: ok 7747 194: ok 7748 194: ok 7749 194: ok 7750 194: ok 7751 194: ok 7752 194: ok 7753 194: ok 7754 194: ok 7755 194: ok 7756 194: ok 7757 194: ok 7758 194: ok 7759 194: ok 7760 194: ok 7761 194: ok 7762 194: ok 7763 194: ok 7764 194: ok 7765 194: ok 7766 194: ok 7767 194: ok 7768 194: ok 7769 194: ok 7770 194: ok 7771 194: ok 7772 194: ok 7773 194: ok 7774 194: ok 7775 194: ok 7776 194: ok 7777 194: ok 7778 194: ok 7779 194: ok 7780 194: ok 7781 194: ok 7782 194: ok 7783 194: ok 7784 194: ok 7785 194: ok 7786 194: ok 7787 194: ok 7788 194: ok 7789 194: ok 7790 194: ok 7791 194: ok 7792 194: ok 7793 194: ok 7794 194: ok 7795 194: ok 7796 194: ok 7797 194: ok 7798 194: ok 7799 194: ok 7800 194: ok 7801 194: ok 7802 194: ok 7803 194: ok 7804 194: ok 7805 194: ok 7806 194: ok 7807 194: ok 7808 194: ok 7809 194: ok 7810 194: ok 7811 194: ok 7812 194: ok 7813 194: ok 7814 194: ok 7815 194: ok 7816 194: ok 7817 194: ok 7818 195: # math: repeating each test 1000 times 195: # Testing MMFF94 Force Field... 195: # math: entering testArithmeticOperators 195: ok 1 195: ok 2 195: ok 3 195: ok 4 195: ok 5 195: ok 6 195: ok 7 195: ok 8 195: ok 9 195: ok 10 195: ok 11 195: ok 12 195: ok 13 195: ok 14 195: ok 15 195: ok 16 195: ok 17 195: ok 18 195: ok 19 195: ok 20 195: ok 21 195: ok 22 195: ok 23 195: ok 24 195: ok 25 195: ok 26 195: ok 27 195: ok 28 195: ok 29 195: ok 30 195: ok 31 195: ok 32 195: ok 33 195: ok 34 195: ok 35 195: ok 36 195: ok 37 195: ok 38 195: ok 39 195: ok 40 195: ok 41 195: ok 42 195: ok 43 195: ok 44 195: ok 45 195: ok 46 195: ok 47 195: ok 48 195: ok 49 195: ok 50 195: ok 51 195: ok 52 195: ok 53 195: ok 54 195: ok 55 195: ok 56 195: ok 57 195: ok 58 195: ok 59 195: ok 60 195: ok 61 195: ok 62 195: ok 63 195: ok 64 195: ok 65 195: ok 66 195: ok 67 195: ok 68 195: ok 69 195: ok 70 195: ok 71 195: ok 72 195: ok 73 195: ok 74 195: ok 75 195: ok 76 195: ok 77 195: ok 78 195: ok 79 195: ok 80 195: ok 81 195: ok 82 195: ok 83 195: ok 84 195: ok 85 195: ok 86 195: ok 87 195: ok 88 195: ok 89 195: ok 90 195: ok 91 195: ok 92 195: ok 93 195: ok 94 195: ok 95 195: ok 96 195: ok 97 195: ok 98 195: ok 99 195: ok 100 195: ok 101 195: ok 102 195: ok 103 195: ok 104 195: ok 105 195: ok 106 195: ok 107 195: ok 108 195: ok 109 195: ok 110 195: ok 111 195: ok 112 195: ok 113 195: ok 114 195: ok 115 195: ok 116 195: ok 117 195: ok 118 195: ok 119 195: ok 120 195: ok 121 195: ok 122 195: ok 123 195: ok 124 195: ok 125 195: ok 126 195: ok 127 195: ok 128 195: ok 129 195: ok 130 195: ok 131 195: ok 132 195: ok 133 195: ok 134 195: ok 135 195: ok 136 195: ok 137 195: ok 138 195: ok 139 195: ok 140 195: ok 141 195: ok 142 195: ok 143 195: ok 144 195: ok 145 195: ok 146 195: ok 147 195: ok 148 195: ok 149 195: ok 150 195: ok 151 195: ok 152 195: ok 153 195: ok 154 195: ok 155 195: ok 156 195: ok 157 195: ok 158 195: ok 159 195: ok 160 195: ok 161 195: ok 162 195: ok 163 195: ok 164 195: ok 165 195: ok 166 195: ok 167 195: ok 168 195: ok 169 195: ok 170 195: ok 171 195: ok 172 195: ok 173 195: ok 174 195: ok 175 195: ok 176 195: ok 177 195: ok 178 195: ok 179 195: ok 180 195: ok 181 195: ok 182 195: ok 183 195: ok 184 195: ok 185 195: ok 186 195: ok 187 195: ok 188 195: ok 189 195: ok 190 195: ok 191 195: ok 192 195: ok 193 195: ok 194 195: ok 195 195: ok 196 195: ok 197 195: ok 198 195: ok 199 195: ok 200 195: ok 201 195: ok 202 195: ok 203 195: ok 204 195: ok 205 195: ok 206 195: ok 207 195: ok 208 195: ok 209 195: ok 210 195: ok 211 195: ok 212 195: ok 213 195: ok 214 195: ok 215 195: ok 216 195: ok 217 195: ok 218 195: ok 219 195: ok 220 195: ok 221 195: ok 222 195: ok 223 195: ok 224 195: ok 225 195: ok 226 195: ok 227 195: ok 228 195: ok 229 195: ok 230 195: ok 231 195: ok 232 195: ok 233 195: ok 234 195: ok 235 195: ok 236 195: ok 237 195: ok 238 195: ok 239 195: ok 240 195: ok 241 195: ok 242 195: ok 243 195: ok 244 195: ok 245 195: ok 246 195: ok 247 195: ok 248 195: ok 249 195: ok 250 195: ok 251 195: ok 252 195: ok 253 195: ok 254 195: ok 255 195: ok 256 195: ok 257 195: ok 258 195: ok 259 195: ok 260 195: ok 261 195: ok 262 195: ok 263 195: ok 264 195: ok 265 195: ok 266 195: ok 267 195: ok 268 195: ok 269 195: ok 270 195: ok 271 195: ok 272 195: ok 273 195: ok 274 195: ok 275 195: ok 276 195: ok 277 195: ok 278 195: ok 279 195: ok 280 195: ok 281 195: ok 282 195: ok 283 195: ok 284 195: ok 285 195: ok 286 195: ok 287 195: ok 288 195: ok 289 195: ok 290 195: ok 291 195: ok 292 195: ok 293 195: ok 294 195: ok 295 195: ok 296 195: ok 297 195: ok 298 195: ok 299 195: ok 300 195: ok 301 195: ok 302 195: ok 303 195: ok 304 195: ok 305 195: ok 306 195: ok 307 195: ok 308 195: ok 309 195: ok 310 195: ok 311 195: ok 312 195: ok 313 195: ok 314 195: ok 315 195: ok 316 195: ok 317 195: ok 318 195: ok 319 195: ok 320 195: ok 321 195: ok 322 195: ok 323 195: ok 324 195: ok 325 195: ok 326 195: ok 327 195: ok 328 195: ok 329 195: ok 330 195: ok 331 195: ok 332 195: ok 333 195: ok 334 195: ok 335 195: ok 336 195: ok 337 195: ok 338 195: ok 339 195: ok 340 195: ok 341 195: ok 342 195: ok 343 195: ok 344 195: ok 345 195: ok 346 195: ok 347 195: ok 348 195: ok 349 195: ok 350 195: ok 351 195: ok 352 195: ok 353 195: ok 354 195: ok 355 195: ok 356 195: ok 357 195: ok 358 195: ok 359 195: ok 360 195: ok 361 195: ok 362 195: ok 363 195: ok 364 195: ok 365 195: ok 366 195: ok 367 195: ok 368 195: ok 369 195: ok 370 195: ok 371 195: ok 372 195: ok 373 195: ok 374 195: ok 375 195: ok 376 195: ok 377 195: ok 378 195: ok 379 195: ok 380 195: ok 381 195: ok 382 195: ok 383 195: ok 384 195: ok 385 195: ok 386 195: ok 387 195: ok 388 195: ok 389 195: ok 390 195: ok 391 195: ok 392 195: ok 393 195: ok 394 195: ok 395 195: ok 396 195: ok 397 195: ok 398 195: ok 399 195: ok 400 195: ok 401 195: ok 402 195: ok 403 195: ok 404 195: ok 405 195: ok 406 195: ok 407 195: ok 408 195: ok 409 195: ok 410 195: ok 411 195: ok 412 195: ok 413 195: ok 414 195: ok 415 195: ok 416 195: ok 417 195: ok 418 195: ok 419 195: ok 420 195: ok 421 195: ok 422 195: ok 423 195: ok 424 195: ok 425 195: ok 426 195: ok 427 195: ok 428 195: ok 429 195: ok 430 195: ok 431 195: ok 432 195: ok 433 195: ok 434 195: ok 435 195: ok 436 195: ok 437 195: ok 438 195: ok 439 195: ok 440 195: ok 441 195: ok 442 195: ok 443 195: ok 444 195: ok 445 195: ok 446 195: ok 447 195: ok 448 195: ok 449 195: ok 450 195: ok 451 195: ok 452 195: ok 453 195: ok 454 195: ok 455 195: ok 456 195: ok 457 195: ok 458 195: ok 459 195: ok 460 195: ok 461 195: ok 462 195: ok 463 195: ok 464 195: ok 465 195: ok 466 195: ok 467 195: ok 468 195: ok 469 195: ok 470 195: ok 471 195: ok 472 195: ok 473 195: ok 474 195: ok 475 195: ok 476 195: ok 477 195: ok 478 195: ok 479 195: ok 480 195: ok 481 195: ok 482 195: ok 483 195: ok 484 195: ok 485 195: ok 486 195: ok 487 195: ok 488 195: ok 489 195: ok 490 195: ok 491 195: ok 492 195: ok 493 195: ok 494 195: ok 495 195: ok 496 195: ok 497 195: ok 498 195: ok 499 195: ok 500 195: ok 501 195: ok 502 195: ok 503 195: ok 504 195: ok 505 195: ok 506 195: ok 507 195: ok 508 195: ok 509 195: ok 510 195: ok 511 195: ok 512 195: ok 513 195: ok 514 195: ok 515 195: ok 516 195: ok 517 195: ok 518 195: ok 519 195: ok 520 195: ok 521 195: ok 522 195: ok 523 195: ok 524 195: ok 525 195: ok 526 195: ok 527 195: ok 528 195: ok 529 195: ok 530 195: ok 531 195: ok 532 195: ok 533 195: ok 534 195: ok 535 195: ok 536 195: ok 537 195: ok 538 195: ok 539 195: ok 540 195: ok 541 195: ok 542 195: ok 543 195: ok 544 195: ok 545 195: ok 546 195: ok 547 195: ok 548 195: ok 549 195: ok 550 195: ok 551 195: ok 552 195: ok 553 195: ok 554 195: ok 555 195: ok 556 195: ok 557 195: ok 558 195: ok 559 195: ok 560 195: ok 561 195: ok 562 195: ok 563 195: ok 564 195: ok 565 195: ok 566 195: ok 567 195: ok 568 195: ok 569 195: ok 570 195: ok 571 195: ok 572 195: ok 573 195: ok 574 195: ok 575 195: ok 576 195: ok 577 195: ok 578 195: ok 579 195: ok 580 195: ok 581 195: ok 582 195: ok 583 195: ok 584 195: ok 585 195: ok 586 195: ok 587 195: ok 588 195: ok 589 195: ok 590 195: ok 591 195: ok 592 195: ok 593 195: ok 594 195: ok 595 195: ok 596 195: ok 597 195: ok 598 195: ok 599 195: ok 600 195: ok 601 195: ok 602 195: ok 603 195: ok 604 195: ok 605 195: ok 606 195: ok 607 195: ok 608 195: ok 609 195: ok 610 195: ok 611 195: ok 612 195: ok 613 195: ok 614 195: ok 615 195: ok 616 195: ok 617 195: ok 618 195: ok 619 195: ok 620 195: ok 621 195: ok 622 195: ok 623 195: ok 624 195: ok 625 195: ok 626 195: ok 627 195: ok 628 195: ok 629 195: ok 630 195: ok 631 195: ok 632 195: ok 633 195: ok 634 195: ok 635 195: ok 636 195: ok 637 195: ok 638 195: ok 639 195: ok 640 195: ok 641 195: ok 642 195: ok 643 195: ok 644 195: ok 645 195: ok 646 195: ok 647 195: ok 648 195: ok 649 195: ok 650 195: ok 651 195: ok 652 195: ok 653 195: ok 654 195: ok 655 195: ok 656 195: ok 657 195: ok 658 195: ok 659 195: ok 660 195: ok 661 195: ok 662 195: ok 663 195: ok 664 195: ok 665 195: ok 666 195: ok 667 195: ok 668 195: ok 669 195: ok 670 195: ok 671 195: ok 672 195: ok 673 195: ok 674 195: ok 675 195: ok 676 195: ok 677 195: ok 678 195: ok 679 195: ok 680 195: ok 681 195: ok 682 195: ok 683 195: ok 684 195: ok 685 195: ok 686 195: ok 687 195: ok 688 195: ok 689 195: ok 690 195: ok 691 195: ok 692 195: ok 693 195: ok 694 195: ok 695 195: ok 696 195: ok 697 195: ok 698 195: ok 699 195: ok 700 195: ok 701 195: ok 702 195: ok 703 195: ok 704 195: ok 705 195: ok 706 195: ok 707 195: ok 708 195: ok 709 195: ok 710 195: ok 711 195: ok 712 195: ok 713 195: ok 714 195: ok 715 195: ok 716 195: ok 717 195: ok 718 195: ok 719 195: ok 720 195: ok 721 195: ok 722 195: ok 723 195: ok 724 195: ok 725 195: ok 726 195: ok 727 195: ok 728 195: ok 729 195: ok 730 195: ok 731 195: ok 732 195: ok 733 195: ok 734 195: ok 735 195: ok 736 195: ok 737 195: ok 738 195: ok 739 195: ok 740 195: ok 741 195: ok 742 195: ok 743 195: ok 744 195: ok 745 195: ok 746 195: ok 747 195: ok 748 195: ok 749 195: ok 750 195: ok 751 195: ok 752 195: ok 753 195: ok 754 195: ok 755 195: ok 756 195: ok 757 195: ok 758 195: ok 759 195: ok 760 195: ok 761 195: ok 762 195: ok 763 195: ok 764 195: ok 765 195: ok 766 195: ok 767 195: ok 768 195: ok 769 195: ok 770 195: ok 771 195: ok 772 195: ok 773 195: ok 774 195: ok 775 195: ok 776 195: ok 777 195: ok 778 195: ok 779 195: ok 780 195: ok 781 195: ok 782 195: ok 783 195: ok 784 195: ok 785 195: ok 786 195: ok 787 195: ok 788 195: ok 789 195: ok 790 195: ok 791 195: ok 792 195: ok 793 195: ok 794 195: ok 795 195: ok 796 195: ok 797 195: ok 798 195: ok 799 195: ok 800 195: ok 801 195: ok 802 195: ok 803 195: ok 804 195: ok 805 195: ok 806 195: ok 807 195: ok 808 195: ok 809 195: ok 810 195: ok 811 195: ok 812 195: ok 813 195: ok 814 195: ok 815 195: ok 816 195: ok 817 195: ok 818 195: ok 819 195: ok 820 195: ok 821 195: ok 822 195: ok 823 195: ok 824 195: ok 825 195: ok 826 195: ok 827 195: ok 828 195: ok 829 195: ok 830 195: ok 831 195: ok 832 195: ok 833 195: ok 834 195: ok 835 195: ok 836 195: ok 837 195: ok 838 195: ok 839 195: ok 840 195: ok 841 195: ok 842 195: ok 843 195: ok 844 195: ok 845 195: ok 846 195: ok 847 195: ok 848 195: ok 849 195: ok 850 195: ok 851 195: ok 852 195: ok 853 195: ok 854 195: ok 855 195: ok 856 195: ok 857 195: ok 858 195: ok 859 195: ok 860 195: ok 861 195: ok 862 195: ok 863 195: ok 864 195: ok 865 195: ok 866 195: ok 867 195: ok 868 195: ok 869 195: ok 870 195: ok 871 195: ok 872 195: ok 873 195: ok 874 195: ok 875 195: ok 876 195: ok 877 195: ok 878 195: ok 879 195: ok 880 195: ok 881 195: ok 882 195: ok 883 195: ok 884 195: ok 885 195: ok 886 195: ok 887 195: ok 888 195: ok 889 195: ok 890 195: ok 891 195: ok 892 195: ok 893 195: ok 894 195: ok 895 195: ok 896 195: ok 897 195: ok 898 195: ok 899 195: ok 900 195: ok 901 195: ok 902 195: ok 903 195: ok 904 195: ok 905 195: ok 906 195: ok 907 195: ok 908 195: ok 909 195: ok 910 195: ok 911 195: ok 912 195: ok 913 195: ok 914 195: ok 915 195: ok 916 195: ok 917 195: ok 918 195: ok 919 195: ok 920 195: ok 921 195: ok 922 195: ok 923 195: ok 924 195: ok 925 195: ok 926 195: ok 927 195: ok 928 195: ok 929 195: ok 930 195: ok 931 195: ok 932 195: ok 933 195: ok 934 195: ok 935 195: ok 936 195: ok 937 195: ok 938 195: ok 939 195: ok 940 195: ok 941 195: ok 942 195: ok 943 195: ok 944 195: ok 945 195: ok 946 195: ok 947 195: ok 948 195: ok 949 195: ok 950 195: ok 951 195: ok 952 195: ok 953 195: ok 954 195: ok 955 195: ok 956 195: ok 957 195: ok 958 195: ok 959 195: ok 960 195: ok 961 195: ok 962 195: ok 963 195: ok 964 195: ok 965 195: ok 966 195: ok 967 195: ok 968 195: ok 969 195: ok 970 195: ok 971 195: ok 972 195: ok 973 195: ok 974 195: ok 975 195: ok 976 195: ok 977 195: ok 978 195: ok 979 195: ok 980 195: ok 981 195: ok 982 195: ok 983 195: ok 984 195: ok 985 195: ok 986 195: ok 987 195: ok 988 195: ok 989 195: ok 990 195: ok 991 195: ok 992 195: ok 993 195: ok 994 195: ok 995 195: ok 996 195: ok 997 195: ok 998 195: ok 999 195: ok 1000 195: ok 1001 195: ok 1002 195: ok 1003 195: ok 1004 195: ok 1005 195: ok 1006 195: ok 1007 195: ok 1008 195: ok 1009 195: ok 1010 195: ok 1011 195: ok 1012 195: ok 1013 195: ok 1014 195: ok 1015 195: ok 1016 195: ok 1017 195: ok 1018 195: ok 1019 195: ok 1020 195: ok 1021 195: ok 1022 195: ok 1023 195: ok 1024 195: ok 1025 195: ok 1026 195: ok 1027 195: ok 1028 195: ok 1029 195: ok 1030 195: ok 1031 195: ok 1032 195: ok 1033 195: ok 1034 195: ok 1035 195: ok 1036 195: ok 1037 195: ok 1038 195: ok 1039 195: ok 1040 195: ok 1041 195: ok 1042 195: ok 1043 195: ok 1044 195: ok 1045 195: ok 1046 195: ok 1047 195: ok 1048 195: ok 1049 195: ok 1050 195: ok 1051 195: ok 1052 195: ok 1053 195: ok 1054 195: ok 1055 195: ok 1056 195: ok 1057 195: ok 1058 195: ok 1059 195: ok 1060 195: ok 1061 195: ok 1062 195: ok 1063 195: ok 1064 195: ok 1065 195: ok 1066 195: ok 1067 195: ok 1068 195: ok 1069 195: ok 1070 195: ok 1071 195: ok 1072 195: ok 1073 195: ok 1074 195: ok 1075 195: ok 1076 195: ok 1077 195: ok 1078 195: ok 1079 195: ok 1080 195: ok 1081 195: ok 1082 195: ok 1083 195: ok 1084 195: ok 1085 195: ok 1086 195: ok 1087 195: ok 1088 195: ok 1089 195: ok 1090 195: ok 1091 195: ok 1092 195: ok 1093 195: ok 1094 195: ok 1095 195: ok 1096 195: ok 1097 195: ok 1098 195: ok 1099 195: ok 1100 195: ok 1101 195: ok 1102 195: ok 1103 195: ok 1104 195: ok 1105 195: ok 1106 195: ok 1107 195: ok 1108 195: ok 1109 195: ok 1110 195: ok 1111 195: ok 1112 195: ok 1113 195: ok 1114 195: ok 1115 195: ok 1116 195: ok 1117 195: ok 1118 195: ok 1119 195: ok 1120 195: ok 1121 195: ok 1122 195: ok 1123 195: ok 1124 195: ok 1125 195: ok 1126 195: ok 1127 195: ok 1128 195: ok 1129 195: ok 1130 195: ok 1131 195: ok 1132 195: ok 1133 195: ok 1134 195: ok 1135 195: ok 1136 195: ok 1137 195: ok 1138 195: ok 1139 195: ok 1140 195: ok 1141 195: ok 1142 195: ok 1143 195: ok 1144 195: ok 1145 195: ok 1146 195: ok 1147 195: ok 1148 195: ok 1149 195: ok 1150 195: ok 1151 195: ok 1152 195: ok 1153 195: ok 1154 195: ok 1155 195: ok 1156 195: ok 1157 195: ok 1158 195: ok 1159 195: ok 1160 195: ok 1161 195: ok 1162 195: ok 1163 195: ok 1164 195: ok 1165 195: ok 1166 195: ok 1167 195: ok 1168 195: ok 1169 195: ok 1170 195: ok 1171 195: ok 1172 195: ok 1173 195: ok 1174 195: ok 1175 195: ok 1176 195: ok 1177 195: ok 1178 195: ok 1179 195: ok 1180 195: ok 1181 195: ok 1182 195: ok 1183 195: ok 1184 195: ok 1185 195: ok 1186 195: ok 1187 195: ok 1188 195: ok 1189 195: ok 1190 195: ok 1191 195: ok 1192 195: ok 1193 195: ok 1194 195: ok 1195 195: ok 1196 195: ok 1197 195: ok 1198 195: ok 1199 195: ok 1200 195: ok 1201 195: ok 1202 195: ok 1203 195: ok 1204 195: ok 1205 195: ok 1206 195: ok 1207 195: ok 1208 195: ok 1209 195: ok 1210 195: ok 1211 195: ok 1212 195: ok 1213 195: ok 1214 195: ok 1215 195: ok 1216 195: ok 1217 195: ok 1218 195: ok 1219 195: ok 1220 195: ok 1221 195: ok 1222 195: ok 1223 195: ok 1224 195: ok 1225 195: ok 1226 195: ok 1227 195: ok 1228 195: ok 1229 195: ok 1230 195: ok 1231 195: ok 1232 195: ok 1233 195: ok 1234 195: ok 1235 195: ok 1236 195: ok 1237 195: ok 1238 195: ok 1239 195: ok 1240 195: ok 1241 195: ok 1242 195: ok 1243 195: ok 1244 195: ok 1245 195: ok 1246 195: ok 1247 195: ok 1248 195: ok 1249 195: ok 1250 195: ok 1251 195: ok 1252 195: ok 1253 195: ok 1254 195: ok 1255 195: ok 1256 195: ok 1257 195: ok 1258 195: ok 1259 195: ok 1260 195: ok 1261 195: ok 1262 195: ok 1263 195: ok 1264 195: ok 1265 195: ok 1266 195: ok 1267 195: ok 1268 195: ok 1269 195: ok 1270 195: ok 1271 195: ok 1272 195: ok 1273 195: ok 1274 195: ok 1275 195: ok 1276 195: ok 1277 195: ok 1278 195: ok 1279 195: ok 1280 195: ok 1281 195: ok 1282 195: ok 1283 195: ok 1284 195: ok 1285 195: ok 1286 195: ok 1287 195: ok 1288 195: ok 1289 195: ok 1290 195: ok 1291 195: ok 1292 195: ok 1293 195: ok 1294 195: ok 1295 195: ok 1296 195: ok 1297 195: ok 1298 195: ok 1299 195: ok 1300 195: ok 1301 195: ok 1302 195: ok 1303 195: ok 1304 195: ok 1305 195: ok 1306 195: ok 1307 195: ok 1308 195: ok 1309 195: ok 1310 195: ok 1311 195: ok 1312 195: ok 1313 195: ok 1314 195: ok 1315 195: ok 1316 195: ok 1317 195: ok 1318 195: ok 1319 195: ok 1320 195: ok 1321 195: ok 1322 195: ok 1323 195: ok 1324 195: ok 1325 195: ok 1326 195: ok 1327 195: ok 1328 195: ok 1329 195: ok 1330 195: ok 1331 195: ok 1332 195: ok 1333 195: ok 1334 195: ok 1335 195: ok 1336 195: ok 1337 195: ok 1338 195: ok 1339 195: ok 1340 195: ok 1341 195: ok 1342 195: ok 1343 195: ok 1344 195: ok 1345 195: ok 1346 195: ok 1347 195: ok 1348 195: ok 1349 195: ok 1350 195: ok 1351 195: ok 1352 195: ok 1353 195: ok 1354 195: ok 1355 195: ok 1356 195: ok 1357 195: ok 1358 195: ok 1359 195: ok 1360 195: ok 1361 195: ok 1362 195: ok 1363 195: ok 1364 195: ok 1365 195: ok 1366 195: ok 1367 195: ok 1368 195: ok 1369 195: ok 1370 195: ok 1371 195: ok 1372 195: ok 1373 195: ok 1374 195: ok 1375 195: ok 1376 195: ok 1377 195: ok 1378 195: ok 1379 195: ok 1380 195: ok 1381 195: ok 1382 195: ok 1383 195: ok 1384 195: ok 1385 195: ok 1386 195: ok 1387 195: ok 1388 195: ok 1389 195: ok 1390 195: ok 1391 195: ok 1392 195: ok 1393 195: ok 1394 195: ok 1395 195: ok 1396 195: ok 1397 195: ok 1398 195: ok 1399 195: ok 1400 195: ok 1401 195: ok 1402 195: ok 1403 195: ok 1404 195: ok 1405 195: ok 1406 195: ok 1407 195: ok 1408 195: ok 1409 195: ok 1410 195: ok 1411 195: ok 1412 195: ok 1413 195: ok 1414 195: ok 1415 195: ok 1416 195: ok 1417 195: ok 1418 195: ok 1419 195: ok 1420 195: ok 1421 195: ok 1422 195: ok 1423 195: ok 1424 195: ok 1425 195: ok 1426 195: ok 1427 195: ok 1428 195: ok 1429 195: ok 1430 195: ok 1431 195: ok 1432 195: ok 1433 195: ok 1434 195: ok 1435 195: ok 1436 195: ok 1437 195: ok 1438 195: ok 1439 195: ok 1440 195: ok 1441 195: ok 1442 195: ok 1443 195: ok 1444 195: ok 1445 195: ok 1446 195: ok 1447 195: ok 1448 195: ok 1449 195: ok 1450 195: ok 1451 195: ok 1452 195: ok 1453 195: ok 1454 195: ok 1455 195: ok 1456 195: ok 1457 195: ok 1458 195: ok 1459 195: ok 1460 195: ok 1461 195: ok 1462 195: ok 1463 195: ok 1464 195: ok 1465 195: ok 1466 195: ok 1467 195: ok 1468 195: ok 1469 195: ok 1470 195: ok 1471 195: ok 1472 195: ok 1473 195: ok 1474 195: ok 1475 195: ok 1476 195: ok 1477 195: ok 1478 195: ok 1479 195: ok 1480 195: ok 1481 195: ok 1482 195: ok 1483 195: ok 1484 195: ok 1485 195: ok 1486 195: ok 1487 195: ok 1488 195: ok 1489 195: ok 1490 195: ok 1491 195: ok 1492 195: ok 1493 195: ok 1494 195: ok 1495 195: ok 1496 195: ok 1497 195: ok 1498 195: ok 1499 195: ok 1500 195: ok 1501 195: ok 1502 195: ok 1503 195: ok 1504 195: ok 1505 195: ok 1506 195: ok 1507 195: ok 1508 195: ok 1509 195: ok 1510 195: ok 1511 195: ok 1512 195: ok 1513 195: ok 1514 195: ok 1515 195: ok 1516 195: ok 1517 195: ok 1518 195: ok 1519 195: ok 1520 195: ok 1521 195: ok 1522 195: ok 1523 195: ok 1524 195: ok 1525 195: ok 1526 195: ok 1527 195: ok 1528 195: ok 1529 195: ok 1530 195: ok 1531 195: ok 1532 195: ok 1533 195: ok 1534 195: ok 1535 195: ok 1536 195: ok 1537 195: ok 1538 195: ok 1539 195: ok 1540 195: ok 1541 195: ok 1542 195: ok 1543 195: ok 1544 195: ok 1545 195: ok 1546 195: ok 1547 195: ok 1548 195: ok 1549 195: ok 1550 195: ok 1551 195: ok 1552 195: ok 1553 195: ok 1554 195: ok 1555 195: ok 1556 195: ok 1557 195: ok 1558 195: ok 1559 195: ok 1560 195: ok 1561 195: ok 1562 195: ok 1563 195: ok 1564 195: ok 1565 195: ok 1566 195: ok 1567 195: ok 1568 195: ok 1569 195: ok 1570 195: ok 1571 195: ok 1572 195: ok 1573 195: ok 1574 195: ok 1575 195: ok 1576 195: ok 1577 195: ok 1578 195: ok 1579 195: ok 1580 195: ok 1581 195: ok 1582 195: ok 1583 195: ok 1584 195: ok 1585 195: ok 1586 195: ok 1587 195: ok 1588 195: ok 1589 195: ok 1590 195: ok 1591 195: ok 1592 195: ok 1593 195: ok 1594 195: ok 1595 195: ok 1596 195: ok 1597 195: ok 1598 195: ok 1599 195: ok 1600 195: ok 1601 195: ok 1602 195: ok 1603 195: ok 1604 195: ok 1605 195: ok 1606 195: ok 1607 195: ok 1608 195: ok 1609 195: ok 1610 195: ok 1611 195: ok 1612 195: ok 1613 195: ok 1614 195: ok 1615 195: ok 1616 195: ok 1617 195: ok 1618 195: ok 1619 195: ok 1620 195: ok 1621 195: ok 1622 195: ok 1623 195: ok 1624 195: ok 1625 195: ok 1626 195: ok 1627 195: ok 1628 195: ok 1629 195: ok 1630 195: ok 1631 195: ok 1632 195: ok 1633 195: ok 1634 195: ok 1635 195: ok 1636 195: ok 1637 195: ok 1638 195: ok 1639 195: ok 1640 195: ok 1641 195: ok 1642 195: ok 1643 195: ok 1644 195: ok 1645 195: ok 1646 195: ok 1647 195: ok 1648 195: ok 1649 195: ok 1650 195: ok 1651 195: ok 1652 195: ok 1653 195: ok 1654 195: ok 1655 195: ok 1656 195: ok 1657 195: ok 1658 195: ok 1659 195: ok 1660 195: ok 1661 195: ok 1662 195: ok 1663 195: ok 1664 195: ok 1665 195: ok 1666 195: ok 1667 195: ok 1668 195: ok 1669 195: ok 1670 195: ok 1671 195: ok 1672 195: ok 1673 195: ok 1674 195: ok 1675 195: ok 1676 195: ok 1677 195: ok 1678 195: ok 1679 195: ok 1680 195: ok 1681 195: ok 1682 195: ok 1683 195: ok 1684 195: ok 1685 195: ok 1686 195: ok 1687 195: ok 1688 195: ok 1689 195: ok 1690 195: ok 1691 195: ok 1692 195: ok 1693 195: ok 1694 195: ok 1695 195: ok 1696 195: ok 1697 195: ok 1698 195: ok 1699 195: ok 1700 195: ok 1701 195: ok 1702 195: ok 1703 195: ok 1704 195: ok 1705 195: ok 1706 195: ok 1707 195: ok 1708 195: ok 1709 195: ok 1710 195: ok 1711 195: ok 1712 195: ok 1713 195: ok 1714 195: ok 1715 195: ok 1716 195: ok 1717 195: ok 1718 195: ok 1719 195: ok 1720 195: ok 1721 195: ok 1722 195: ok 1723 195: ok 1724 195: ok 1725 195: ok 1726 195: ok 1727 195: ok 1728 195: ok 1729 195: ok 1730 195: ok 1731 195: ok 1732 195: ok 1733 195: ok 1734 195: ok 1735 195: ok 1736 195: ok 1737 195: ok 1738 195: ok 1739 195: ok 1740 195: ok 1741 195: ok 1742 195: ok 1743 195: ok 1744 195: ok 1745 195: ok 1746 195: ok 1747 195: ok 1748 195: ok 1749 195: ok 1750 195: ok 1751 195: ok 1752 195: ok 1753 195: ok 1754 195: ok 1755 195: ok 1756 195: ok 1757 195: ok 1758 195: ok 1759 195: ok 1760 195: ok 1761 195: ok 1762 195: ok 1763 195: ok 1764 195: ok 1765 195: ok 1766 195: ok 1767 195: ok 1768 195: ok 1769 195: ok 1770 195: ok 1771 195: ok 1772 195: ok 1773 195: ok 1774 195: ok 1775 195: ok 1776 195: ok 1777 195: ok 1778 195: ok 1779 195: ok 1780 195: ok 1781 195: ok 1782 195: ok 1783 195: ok 1784 195: ok 1785 195: ok 1786 195: ok 1787 195: ok 1788 195: ok 1789 195: ok 1790 195: ok 1791 195: ok 1792 195: ok 1793 195: ok 1794 195: ok 1795 195: ok 1796 195: ok 1797 195: ok 1798 195: ok 1799 195: ok 1800 195: ok 1801 195: ok 1802 195: ok 1803 195: ok 1804 195: ok 1805 195: ok 1806 195: ok 1807 195: ok 1808 195: ok 1809 195: ok 1810 195: ok 1811 195: ok 1812 195: ok 1813 195: ok 1814 195: ok 1815 195: ok 1816 195: ok 1817 195: ok 1818 195: ok 1819 195: ok 1820 195: ok 1821 195: ok 1822 195: ok 1823 195: ok 1824 195: ok 1825 195: ok 1826 195: ok 1827 195: ok 1828 195: ok 1829 195: ok 1830 195: ok 1831 195: ok 1832 195: ok 1833 195: ok 1834 195: ok 1835 195: ok 1836 195: ok 1837 195: ok 1838 195: ok 1839 195: ok 1840 195: ok 1841 195: ok 1842 195: ok 1843 195: ok 1844 195: ok 1845 195: ok 1846 195: ok 1847 195: ok 1848 195: ok 1849 195: ok 1850 195: ok 1851 195: ok 1852 195: ok 1853 195: ok 1854 195: ok 1855 195: ok 1856 195: ok 1857 195: ok 1858 195: ok 1859 195: ok 1860 195: ok 1861 195: ok 1862 195: ok 1863 195: ok 1864 195: ok 1865 195: ok 1866 195: ok 1867 195: ok 1868 195: ok 1869 195: ok 1870 195: ok 1871 195: ok 1872 195: ok 1873 195: ok 1874 195: ok 1875 195: ok 1876 195: ok 1877 195: ok 1878 195: ok 1879 195: ok 1880 195: ok 1881 195: ok 1882 195: ok 1883 195: ok 1884 195: ok 1885 195: ok 1886 195: ok 1887 195: ok 1888 195: ok 1889 195: ok 1890 195: ok 1891 195: ok 1892 195: ok 1893 195: ok 1894 195: ok 1895 195: ok 1896 195: ok 1897 195: ok 1898 195: ok 1899 195: ok 1900 195: ok 1901 195: ok 1902 195: ok 1903 195: ok 1904 195: ok 1905 195: ok 1906 195: ok 1907 195: ok 1908 195: ok 1909 195: ok 1910 195: ok 1911 195: ok 1912 195: ok 1913 195: ok 1914 195: ok 1915 195: ok 1916 195: ok 1917 195: ok 1918 195: ok 1919 195: ok 1920 195: ok 1921 195: ok 1922 195: ok 1923 195: ok 1924 195: ok 1925 195: ok 1926 195: ok 1927 195: ok 1928 195: ok 1929 195: ok 1930 195: ok 1931 195: ok 1932 195: ok 1933 195: ok 1934 195: ok 1935 195: ok 1936 195: ok 1937 195: ok 1938 195: ok 1939 195: ok 1940 195: ok 1941 195: ok 1942 195: ok 1943 195: ok 1944 195: ok 1945 195: ok 1946 195: ok 1947 195: ok 1948 195: ok 1949 195: ok 1950 195: ok 1951 195: ok 1952 195: ok 1953 195: ok 1954 195: ok 1955 195: ok 1956 195: ok 1957 195: ok 1958 195: ok 1959 195: ok 1960 195: ok 1961 195: ok 1962 195: ok 1963 195: ok 1964 195: ok 1965 195: ok 1966 195: ok 1967 195: ok 1968 195: ok 1969 195: ok 1970 195: ok 1971 195: ok 1972 195: ok 1973 195: ok 1974 195: ok 1975 195: ok 1976 195: ok 1977 195: ok 1978 195: ok 1979 195: ok 1980 195: ok 1981 195: ok 1982 195: ok 1983 195: ok 1984 195: ok 1985 195: ok 1986 195: ok 1987 195: ok 1988 195: ok 1989 195: ok 1990 195: ok 1991 195: ok 1992 195: ok 1993 195: ok 1994 195: ok 1995 195: ok 1996 195: ok 1997 195: ok 1998 195: ok 1999 195: ok 2000 195: ok 2001 195: ok 2002 195: ok 2003 195: ok 2004 195: ok 2005 195: ok 2006 195: ok 2007 195: ok 2008 195: ok 2009 195: ok 2010 195: ok 2011 195: ok 2012 195: ok 2013 195: ok 2014 195: ok 2015 195: ok 2016 195: ok 2017 195: ok 2018 195: ok 2019 195: ok 2020 195: ok 2021 195: ok 2022 195: ok 2023 195: ok 2024 195: ok 2025 195: ok 2026 195: ok 2027 195: ok 2028 195: ok 2029 195: ok 2030 195: ok 2031 195: ok 2032 195: ok 2033 195: ok 2034 195: ok 2035 195: ok 2036 195: ok 2037 195: ok 2038 195: ok 2039 195: ok 2040 195: ok 2041 195: ok 2042 195: ok 2043 195: ok 2044 195: ok 2045 195: ok 2046 195: ok 2047 195: ok 2048 195: ok 2049 195: ok 2050 195: ok 2051 195: ok 2052 195: ok 2053 195: ok 2054 195: ok 2055 195: ok 2056 195: ok 2057 195: ok 2058 195: ok 2059 195: ok 2060 195: ok 2061 195: ok 2062 195: ok 2063 195: ok 2064 195: ok 2065 195: ok 2066 195: ok 2067 195: ok 2068 195: ok 2069 195: ok 2070 195: ok 2071 195: ok 2072 195: ok 2073 195: ok 2074 195: ok 2075 195: ok 2076 195: ok 2077 195: ok 2078 195: ok 2079 195: ok 2080 195: ok 2081 195: ok 2082 195: ok 2083 195: ok 2084 195: ok 2085 195: ok 2086 195: ok 2087 195: ok 2088 195: ok 2089 195: ok 2090 195: ok 2091 195: ok 2092 195: ok 2093 195: ok 2094 195: ok 2095 195: ok 2096 195: ok 2097 195: ok 2098 195: ok 2099 195: ok 2100 195: ok 2101 195: ok 2102 195: ok 2103 195: ok 2104 195: ok 2105 195: ok 2106 195: ok 2107 195: ok 2108 195: ok 2109 195: ok 2110 195: ok 2111 195: ok 2112 195: ok 2113 195: ok 2114 195: ok 2115 195: ok 2116 195: ok 2117 195: ok 2118 195: ok 2119 195: ok 2120 195: ok 2121 195: ok 2122 195: ok 2123 195: ok 2124 195: ok 2125 195: ok 2126 195: ok 2127 195: ok 2128 195: ok 2129 195: ok 2130 195: ok 2131 195: ok 2132 195: ok 2133 195: ok 2134 195: ok 2135 195: ok 2136 195: ok 2137 195: ok 2138 195: ok 2139 195: ok 2140 195: ok 2141 195: ok 2142 195: ok 2143 195: ok 2144 195: ok 2145 195: ok 2146 195: ok 2147 195: ok 2148 195: ok 2149 195: ok 2150 195: ok 2151 195: ok 2152 195: ok 2153 195: ok 2154 195: ok 2155 195: ok 2156 195: ok 2157 195: ok 2158 195: ok 2159 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195: ok 2237 195: ok 2238 195: ok 2239 195: ok 2240 195: ok 2241 195: ok 2242 195: ok 2243 195: ok 2244 195: ok 2245 195: ok 2246 195: ok 2247 195: ok 2248 195: ok 2249 195: ok 2250 195: ok 2251 195: ok 2252 195: ok 2253 195: ok 2254 195: ok 2255 195: ok 2256 195: ok 2257 195: ok 2258 195: ok 2259 195: ok 2260 195: ok 2261 195: ok 2262 195: ok 2263 195: ok 2264 195: ok 2265 195: ok 2266 195: ok 2267 195: ok 2268 195: ok 2269 195: ok 2270 195: ok 2271 195: ok 2272 195: ok 2273 195: ok 2274 195: ok 2275 195: ok 2276 195: ok 2277 195: ok 2278 195: ok 2279 195: ok 2280 195: ok 2281 195: ok 2282 195: ok 2283 195: ok 2284 195: ok 2285 195: ok 2286 195: ok 2287 195: ok 2288 195: ok 2289 195: ok 2290 195: ok 2291 195: ok 2292 195: ok 2293 195: ok 2294 195: ok 2295 195: ok 2296 195: ok 2297 195: ok 2298 195: ok 2299 195: ok 2300 195: ok 2301 195: ok 2302 195: ok 2303 195: ok 2304 195: ok 2305 195: ok 2306 195: ok 2307 195: ok 2308 195: ok 2309 195: ok 2310 195: ok 2311 195: ok 2312 195: ok 2313 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195: ok 2391 195: ok 2392 195: ok 2393 195: ok 2394 195: ok 2395 195: ok 2396 195: ok 2397 195: ok 2398 195: ok 2399 195: ok 2400 195: ok 2401 195: ok 2402 195: ok 2403 195: ok 2404 195: ok 2405 195: ok 2406 195: ok 2407 195: ok 2408 195: ok 2409 195: ok 2410 195: ok 2411 195: ok 2412 195: ok 2413 195: ok 2414 195: ok 2415 195: ok 2416 195: ok 2417 195: ok 2418 195: ok 2419 195: ok 2420 195: ok 2421 195: ok 2422 195: ok 2423 195: ok 2424 195: ok 2425 195: ok 2426 195: ok 2427 195: ok 2428 195: ok 2429 195: ok 2430 195: ok 2431 195: ok 2432 195: ok 2433 195: ok 2434 195: ok 2435 195: ok 2436 195: ok 2437 195: ok 2438 195: ok 2439 195: ok 2440 195: ok 2441 195: ok 2442 195: ok 2443 195: ok 2444 195: ok 2445 195: ok 2446 195: ok 2447 195: ok 2448 195: ok 2449 195: ok 2450 195: ok 2451 195: ok 2452 195: ok 2453 195: ok 2454 195: ok 2455 195: ok 2456 195: ok 2457 195: ok 2458 195: ok 2459 195: ok 2460 195: ok 2461 195: ok 2462 195: ok 2463 195: ok 2464 195: ok 2465 195: ok 2466 195: ok 2467 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195: ok 2853 195: ok 2854 195: ok 2855 195: ok 2856 195: ok 2857 195: ok 2858 195: ok 2859 195: ok 2860 195: ok 2861 195: ok 2862 195: ok 2863 195: ok 2864 195: ok 2865 195: ok 2866 195: ok 2867 195: ok 2868 195: ok 2869 195: ok 2870 195: ok 2871 195: ok 2872 195: ok 2873 195: ok 2874 195: ok 2875 195: ok 2876 195: ok 2877 195: ok 2878 195: ok 2879 195: ok 2880 195: ok 2881 195: ok 2882 195: ok 2883 195: ok 2884 195: ok 2885 195: ok 2886 195: ok 2887 195: ok 2888 195: ok 2889 195: ok 2890 195: ok 2891 195: ok 2892 195: ok 2893 195: ok 2894 195: ok 2895 195: ok 2896 195: ok 2897 195: ok 2898 195: ok 2899 195: ok 2900 195: ok 2901 195: ok 2902 195: ok 2903 195: ok 2904 195: ok 2905 195: ok 2906 195: ok 2907 195: ok 2908 195: ok 2909 195: ok 2910 195: ok 2911 195: ok 2912 195: ok 2913 195: ok 2914 195: ok 2915 195: ok 2916 195: ok 2917 195: ok 2918 195: ok 2919 195: ok 2920 195: ok 2921 195: ok 2922 195: ok 2923 195: ok 2924 195: ok 2925 195: ok 2926 195: ok 2927 195: ok 2928 195: ok 2929 195: ok 2930 195: ok 2931 195: ok 2932 195: ok 2933 195: ok 2934 195: ok 2935 195: ok 2936 195: ok 2937 195: ok 2938 195: ok 2939 195: ok 2940 195: ok 2941 195: ok 2942 195: ok 2943 195: ok 2944 195: ok 2945 195: ok 2946 195: ok 2947 195: ok 2948 195: ok 2949 195: ok 2950 195: ok 2951 195: ok 2952 195: ok 2953 195: ok 2954 195: ok 2955 195: ok 2956 195: ok 2957 195: ok 2958 195: ok 2959 195: ok 2960 195: ok 2961 195: ok 2962 195: ok 2963 195: ok 2964 195: ok 2965 195: ok 2966 195: ok 2967 195: ok 2968 195: ok 2969 195: ok 2970 195: ok 2971 195: ok 2972 195: ok 2973 195: ok 2974 195: ok 2975 195: ok 2976 195: ok 2977 195: ok 2978 195: ok 2979 195: ok 2980 195: ok 2981 195: ok 2982 195: ok 2983 195: ok 2984 195: ok 2985 195: ok 2986 195: ok 2987 195: ok 2988 195: ok 2989 195: ok 2990 195: ok 2991 195: ok 2992 195: ok 2993 195: ok 2994 195: ok 2995 195: ok 2996 195: ok 2997 195: ok 2998 195: ok 2999 195: ok 3000 195: ok 3001 195: ok 3002 195: ok 3003 195: ok 3004 195: ok 3005 195: ok 3006 195: ok 3007 195: ok 3008 195: ok 3009 195: ok 3010 195: ok 3011 195: ok 3012 195: ok 3013 195: ok 3014 195: ok 3015 195: ok 3016 195: ok 3017 195: ok 3018 195: ok 3019 195: ok 3020 195: ok 3021 195: ok 3022 195: ok 3023 195: ok 3024 195: ok 3025 195: ok 3026 195: ok 3027 195: ok 3028 195: ok 3029 195: ok 3030 195: ok 3031 195: ok 3032 195: ok 3033 195: ok 3034 195: ok 3035 195: ok 3036 195: ok 3037 195: ok 3038 195: ok 3039 195: ok 3040 195: ok 3041 195: ok 3042 195: ok 3043 195: ok 3044 195: ok 3045 195: ok 3046 195: ok 3047 195: ok 3048 195: ok 3049 195: ok 3050 195: ok 3051 195: ok 3052 195: ok 3053 195: ok 3054 195: ok 3055 195: ok 3056 195: ok 3057 195: ok 3058 195: ok 3059 195: ok 3060 195: ok 3061 195: ok 3062 195: ok 3063 195: ok 3064 195: ok 3065 195: ok 3066 195: ok 3067 195: ok 3068 195: ok 3069 195: ok 3070 195: ok 3071 195: ok 3072 195: ok 3073 195: ok 3074 195: ok 3075 195: ok 3076 195: ok 3077 195: ok 3078 195: ok 3079 195: ok 3080 195: ok 3081 195: ok 3082 195: ok 3083 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195: ok 3238 195: ok 3239 195: ok 3240 195: ok 3241 195: ok 3242 195: ok 3243 195: ok 3244 195: ok 3245 195: ok 3246 195: ok 3247 195: ok 3248 195: ok 3249 195: ok 3250 195: ok 3251 195: ok 3252 195: ok 3253 195: ok 3254 195: ok 3255 195: ok 3256 195: ok 3257 195: ok 3258 195: ok 3259 195: ok 3260 195: ok 3261 195: ok 3262 195: ok 3263 195: ok 3264 195: ok 3265 195: ok 3266 195: ok 3267 195: ok 3268 195: ok 3269 195: ok 3270 195: ok 3271 195: ok 3272 195: ok 3273 195: ok 3274 195: ok 3275 195: ok 3276 195: ok 3277 195: ok 3278 195: ok 3279 195: ok 3280 195: ok 3281 195: ok 3282 195: ok 3283 195: ok 3284 195: ok 3285 195: ok 3286 195: ok 3287 195: ok 3288 195: ok 3289 195: ok 3290 195: ok 3291 195: ok 3292 195: ok 3293 195: ok 3294 195: ok 3295 195: ok 3296 195: ok 3297 195: ok 3298 195: ok 3299 195: ok 3300 195: ok 3301 195: ok 3302 195: ok 3303 195: ok 3304 195: ok 3305 195: ok 3306 195: ok 3307 195: ok 3308 195: ok 3309 195: ok 3310 195: ok 3311 195: ok 3312 195: ok 3313 195: ok 3314 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195: ok 3469 195: ok 3470 195: ok 3471 195: ok 3472 195: ok 3473 195: ok 3474 195: ok 3475 195: ok 3476 195: ok 3477 195: ok 3478 195: ok 3479 195: ok 3480 195: ok 3481 195: ok 3482 195: ok 3483 195: ok 3484 195: ok 3485 195: ok 3486 195: ok 3487 195: ok 3488 195: ok 3489 195: ok 3490 195: ok 3491 195: ok 3492 195: ok 3493 195: ok 3494 195: ok 3495 195: ok 3496 195: ok 3497 195: ok 3498 195: ok 3499 195: ok 3500 195: ok 3501 195: ok 3502 195: ok 3503 195: ok 3504 195: ok 3505 195: ok 3506 195: ok 3507 195: ok 3508 195: ok 3509 195: ok 3510 195: ok 3511 195: ok 3512 195: ok 3513 195: ok 3514 195: ok 3515 195: ok 3516 195: ok 3517 195: ok 3518 195: ok 3519 195: ok 3520 195: ok 3521 195: ok 3522 195: ok 3523 195: ok 3524 195: ok 3525 195: ok 3526 195: ok 3527 195: ok 3528 195: ok 3529 195: ok 3530 195: ok 3531 195: ok 3532 195: ok 3533 195: ok 3534 195: ok 3535 195: ok 3536 195: ok 3537 195: ok 3538 195: ok 3539 195: ok 3540 195: ok 3541 195: ok 3542 195: ok 3543 195: ok 3544 195: ok 3545 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195: ok 3623 195: ok 3624 195: ok 3625 195: ok 3626 195: ok 3627 195: ok 3628 195: ok 3629 195: ok 3630 195: ok 3631 195: ok 3632 195: ok 3633 195: ok 3634 195: ok 3635 195: ok 3636 195: ok 3637 195: ok 3638 195: ok 3639 195: ok 3640 195: ok 3641 195: ok 3642 195: ok 3643 195: ok 3644 195: ok 3645 195: ok 3646 195: ok 3647 195: ok 3648 195: ok 3649 195: ok 3650 195: ok 3651 195: ok 3652 195: ok 3653 195: ok 3654 195: ok 3655 195: ok 3656 195: ok 3657 195: ok 3658 195: ok 3659 195: ok 3660 195: ok 3661 195: ok 3662 195: ok 3663 195: ok 3664 195: ok 3665 195: ok 3666 195: ok 3667 195: ok 3668 195: ok 3669 195: ok 3670 195: ok 3671 195: ok 3672 195: ok 3673 195: ok 3674 195: ok 3675 195: ok 3676 195: ok 3677 195: ok 3678 195: ok 3679 195: ok 3680 195: ok 3681 195: ok 3682 195: ok 3683 195: ok 3684 195: ok 3685 195: ok 3686 195: ok 3687 195: ok 3688 195: ok 3689 195: ok 3690 195: ok 3691 195: ok 3692 195: ok 3693 195: ok 3694 195: ok 3695 195: ok 3696 195: ok 3697 195: ok 3698 195: ok 3699 195: ok 3700 195: ok 3701 195: ok 3702 195: ok 3703 195: ok 3704 195: ok 3705 195: ok 3706 195: ok 3707 195: ok 3708 195: ok 3709 195: ok 3710 195: ok 3711 195: ok 3712 195: ok 3713 195: ok 3714 195: ok 3715 195: ok 3716 195: ok 3717 195: ok 3718 195: ok 3719 195: ok 3720 195: ok 3721 195: ok 3722 195: ok 3723 195: ok 3724 195: ok 3725 195: ok 3726 195: ok 3727 195: ok 3728 195: ok 3729 195: ok 3730 195: ok 3731 195: ok 3732 195: ok 3733 195: ok 3734 195: ok 3735 195: ok 3736 195: ok 3737 195: ok 3738 195: ok 3739 195: ok 3740 195: ok 3741 195: ok 3742 195: ok 3743 195: ok 3744 195: ok 3745 195: ok 3746 195: ok 3747 195: ok 3748 195: ok 3749 195: ok 3750 195: ok 3751 195: ok 3752 195: ok 3753 195: ok 3754 195: ok 3755 195: ok 3756 195: ok 3757 195: ok 3758 195: ok 3759 195: ok 3760 195: ok 3761 195: ok 3762 195: ok 3763 195: ok 3764 195: ok 3765 195: ok 3766 195: ok 3767 195: ok 3768 195: ok 3769 195: ok 3770 195: ok 3771 195: ok 3772 195: ok 3773 195: ok 3774 195: ok 3775 195: ok 3776 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195: ok 3854 195: ok 3855 195: ok 3856 195: ok 3857 195: ok 3858 195: ok 3859 195: ok 3860 195: ok 3861 195: ok 3862 195: ok 3863 195: ok 3864 195: ok 3865 195: ok 3866 195: ok 3867 195: ok 3868 195: ok 3869 195: ok 3870 195: ok 3871 195: ok 3872 195: ok 3873 195: ok 3874 195: ok 3875 195: ok 3876 195: ok 3877 195: ok 3878 195: ok 3879 195: ok 3880 195: ok 3881 195: ok 3882 195: ok 3883 195: ok 3884 195: ok 3885 195: ok 3886 195: ok 3887 195: ok 3888 195: ok 3889 195: ok 3890 195: ok 3891 195: ok 3892 195: ok 3893 195: ok 3894 195: ok 3895 195: ok 3896 195: ok 3897 195: ok 3898 195: ok 3899 195: ok 3900 195: ok 3901 195: ok 3902 195: ok 3903 195: ok 3904 195: ok 3905 195: ok 3906 195: ok 3907 195: ok 3908 195: ok 3909 195: ok 3910 195: ok 3911 195: ok 3912 195: ok 3913 195: ok 3914 195: ok 3915 195: ok 3916 195: ok 3917 195: ok 3918 195: ok 3919 195: ok 3920 195: ok 3921 195: ok 3922 195: ok 3923 195: ok 3924 195: ok 3925 195: ok 3926 195: ok 3927 195: ok 3928 195: ok 3929 195: ok 3930 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195: ok 6549 195: ok 6550 195: ok 6551 195: ok 6552 195: ok 6553 195: ok 6554 195: ok 6555 195: ok 6556 195: ok 6557 195: ok 6558 195: ok 6559 195: ok 6560 195: ok 6561 195: ok 6562 195: ok 6563 195: ok 6564 195: ok 6565 195: ok 6566 195: ok 6567 195: ok 6568 195: ok 6569 195: ok 6570 195: ok 6571 195: ok 6572 195: ok 6573 195: ok 6574 195: ok 6575 195: ok 6576 195: ok 6577 195: ok 6578 195: ok 6579 195: ok 6580 195: ok 6581 195: ok 6582 195: ok 6583 195: ok 6584 195: ok 6585 195: ok 6586 195: ok 6587 195: ok 6588 195: ok 6589 195: ok 6590 195: ok 6591 195: ok 6592 195: ok 6593 195: ok 6594 195: ok 6595 195: ok 6596 195: ok 6597 195: ok 6598 195: ok 6599 195: ok 6600 195: ok 6601 195: ok 6602 195: ok 6603 195: ok 6604 195: ok 6605 195: ok 6606 195: ok 6607 195: ok 6608 195: ok 6609 195: ok 6610 195: ok 6611 195: ok 6612 195: ok 6613 195: ok 6614 195: ok 6615 195: ok 6616 195: ok 6617 195: ok 6618 195: ok 6619 195: ok 6620 195: ok 6621 195: ok 6622 195: ok 6623 195: ok 6624 195: ok 6625 195: ok 6626 195: ok 6627 195: ok 6628 195: ok 6629 195: ok 6630 195: ok 6631 195: ok 6632 195: ok 6633 195: ok 6634 195: ok 6635 195: ok 6636 195: ok 6637 195: ok 6638 195: ok 6639 195: ok 6640 195: ok 6641 195: ok 6642 195: ok 6643 195: ok 6644 195: ok 6645 195: ok 6646 195: ok 6647 195: ok 6648 195: ok 6649 195: ok 6650 195: ok 6651 195: ok 6652 195: ok 6653 195: ok 6654 195: ok 6655 195: ok 6656 195: ok 6657 195: ok 6658 195: ok 6659 195: ok 6660 195: ok 6661 195: ok 6662 195: ok 6663 195: ok 6664 195: ok 6665 195: ok 6666 195: ok 6667 195: ok 6668 195: ok 6669 195: ok 6670 195: ok 6671 195: ok 6672 195: ok 6673 195: ok 6674 195: ok 6675 195: ok 6676 195: ok 6677 195: ok 6678 195: ok 6679 195: ok 6680 195: ok 6681 195: ok 6682 195: ok 6683 195: ok 6684 195: ok 6685 195: ok 6686 195: ok 6687 195: ok 6688 195: ok 6689 195: ok 6690 195: ok 6691 195: ok 6692 195: ok 6693 195: ok 6694 195: ok 6695 195: ok 6696 195: ok 6697 195: ok 6698 195: ok 6699 195: ok 6700 195: ok 6701 195: ok 6702 195: ok 6703 195: ok 6704 195: ok 6705 195: ok 6706 195: ok 6707 195: ok 6708 195: ok 6709 195: ok 6710 195: ok 6711 195: ok 6712 195: ok 6713 195: ok 6714 195: ok 6715 195: ok 6716 195: ok 6717 195: ok 6718 195: ok 6719 195: ok 6720 195: ok 6721 195: ok 6722 195: ok 6723 195: ok 6724 195: ok 6725 195: ok 6726 195: ok 6727 195: ok 6728 195: ok 6729 195: ok 6730 195: ok 6731 195: ok 6732 195: ok 6733 195: ok 6734 195: ok 6735 195: ok 6736 195: ok 6737 195: ok 6738 195: ok 6739 195: ok 6740 195: ok 6741 195: ok 6742 195: ok 6743 195: ok 6744 195: ok 6745 195: ok 6746 195: ok 6747 195: ok 6748 195: ok 6749 195: ok 6750 195: ok 6751 195: ok 6752 195: ok 6753 195: ok 6754 195: ok 6755 195: ok 6756 195: ok 6757 195: ok 6758 195: ok 6759 195: ok 6760 195: ok 6761 195: ok 6762 195: ok 6763 195: ok 6764 195: ok 6765 195: ok 6766 195: ok 6767 195: ok 6768 195: ok 6769 195: ok 6770 195: ok 6771 195: ok 6772 195: ok 6773 195: ok 6774 195: ok 6775 195: ok 6776 195: ok 6777 195: ok 6778 195: ok 6779 195: ok 6780 195: ok 6781 195: ok 6782 195: ok 6783 195: ok 6784 195: ok 6785 195: ok 6786 195: ok 6787 195: ok 6788 195: ok 6789 195: ok 6790 195: ok 6791 195: ok 6792 195: ok 6793 195: ok 6794 195: ok 6795 195: ok 6796 195: ok 6797 195: ok 6798 195: ok 6799 195: ok 6800 195: ok 6801 195: ok 6802 195: ok 6803 195: ok 6804 195: ok 6805 195: ok 6806 195: ok 6807 195: ok 6808 195: ok 6809 195: ok 6810 195: ok 6811 195: ok 6812 195: ok 6813 195: ok 6814 195: ok 6815 195: ok 6816 195: ok 6817 195: ok 6818 195: ok 6819 195: ok 6820 195: ok 6821 195: ok 6822 195: ok 6823 195: ok 6824 195: ok 6825 195: ok 6826 195: ok 6827 195: ok 6828 195: ok 6829 195: ok 6830 195: ok 6831 195: ok 6832 195: ok 6833 195: ok 6834 195: ok 6835 195: ok 6836 195: ok 6837 195: ok 6838 195: ok 6839 195: ok 6840 195: ok 6841 195: ok 6842 195: ok 6843 195: ok 6844 195: ok 6845 195: ok 6846 195: ok 6847 195: ok 6848 195: ok 6849 195: ok 6850 195: ok 6851 195: ok 6852 195: ok 6853 195: ok 6854 195: ok 6855 195: ok 6856 195: ok 6857 195: ok 6858 195: ok 6859 195: ok 6860 195: ok 6861 195: ok 6862 195: ok 6863 195: ok 6864 195: ok 6865 195: ok 6866 195: ok 6867 195: ok 6868 195: ok 6869 195: ok 6870 195: ok 6871 195: ok 6872 195: ok 6873 195: ok 6874 195: ok 6875 195: ok 6876 195: ok 6877 195: ok 6878 195: ok 6879 195: ok 6880 195: ok 6881 195: ok 6882 195: ok 6883 195: ok 6884 195: ok 6885 195: ok 6886 195: ok 6887 195: ok 6888 195: ok 6889 195: ok 6890 195: ok 6891 195: ok 6892 195: ok 6893 195: ok 6894 195: ok 6895 195: ok 6896 195: ok 6897 195: ok 6898 195: ok 6899 195: ok 6900 195: ok 6901 195: ok 6902 195: ok 6903 195: ok 6904 195: ok 6905 195: ok 6906 195: ok 6907 195: ok 6908 195: ok 6909 195: ok 6910 195: ok 6911 195: ok 6912 195: ok 6913 195: ok 6914 195: ok 6915 195: ok 6916 195: ok 6917 195: ok 6918 195: ok 6919 195: ok 6920 195: ok 6921 195: ok 6922 195: ok 6923 195: ok 6924 195: ok 6925 195: ok 6926 195: ok 6927 195: ok 6928 195: ok 6929 195: ok 6930 195: ok 6931 195: ok 6932 195: ok 6933 195: ok 6934 195: ok 6935 195: ok 6936 195: ok 6937 195: ok 6938 195: ok 6939 195: ok 6940 195: ok 6941 195: ok 6942 195: ok 6943 195: ok 6944 195: ok 6945 195: ok 6946 195: ok 6947 195: ok 6948 195: ok 6949 195: ok 6950 195: ok 6951 195: ok 6952 195: ok 6953 195: ok 6954 195: ok 6955 195: ok 6956 195: ok 6957 195: ok 6958 195: ok 6959 195: ok 6960 195: ok 6961 195: ok 6962 195: ok 6963 195: ok 6964 195: ok 6965 195: ok 6966 195: ok 6967 195: ok 6968 195: ok 6969 195: ok 6970 195: ok 6971 195: ok 6972 195: ok 6973 195: ok 6974 195: ok 6975 195: ok 6976 195: ok 6977 195: ok 6978 195: ok 6979 195: ok 6980 195: ok 6981 195: ok 6982 195: ok 6983 195: ok 6984 195: ok 6985 195: ok 6986 195: ok 6987 195: ok 6988 195: ok 6989 195: ok 6990 195: ok 6991 195: ok 6992 195: ok 6993 195: ok 6994 195: ok 6995 195: ok 6996 195: ok 6997 195: ok 6998 195: ok 6999 195: ok 7000 195: ok 7001 195: ok 7002 195: ok 7003 195: ok 7004 195: ok 7005 195: ok 7006 195: ok 7007 195: ok 7008 195: ok 7009 195: ok 7010 195: ok 7011 195: ok 7012 195: ok 7013 195: ok 7014 195: ok 7015 195: ok 7016 195: ok 7017 195: ok 7018 195: ok 7019 195: ok 7020 195: ok 7021 195: ok 7022 195: ok 7023 195: ok 7024 195: ok 7025 195: ok 7026 195: ok 7027 195: ok 7028 195: ok 7029 195: ok 7030 195: ok 7031 195: ok 7032 195: ok 7033 195: ok 7034 195: ok 7035 195: ok 7036 195: ok 7037 195: ok 7038 195: ok 7039 195: ok 7040 195: ok 7041 195: ok 7042 195: ok 7043 195: ok 7044 195: ok 7045 195: ok 7046 195: ok 7047 195: ok 7048 195: ok 7049 195: ok 7050 195: ok 7051 195: ok 7052 195: ok 7053 195: ok 7054 195: ok 7055 195: ok 7056 195: ok 7057 195: ok 7058 195: ok 7059 195: ok 7060 195: ok 7061 195: ok 7062 195: ok 7063 195: ok 7064 195: ok 7065 195: ok 7066 195: ok 7067 195: ok 7068 195: ok 7069 195: ok 7070 195: ok 7071 195: ok 7072 195: ok 7073 195: ok 7074 195: ok 7075 195: ok 7076 195: ok 7077 195: ok 7078 195: ok 7079 195: ok 7080 195: ok 7081 195: ok 7082 195: ok 7083 195: ok 7084 195: ok 7085 195: ok 7086 195: ok 7087 195: ok 7088 195: ok 7089 195: ok 7090 195: ok 7091 195: ok 7092 195: ok 7093 195: ok 7094 195: ok 7095 195: ok 7096 195: ok 7097 195: ok 7098 195: ok 7099 195: ok 7100 195: ok 7101 195: ok 7102 195: ok 7103 195: ok 7104 195: ok 7105 195: ok 7106 195: ok 7107 195: ok 7108 195: ok 7109 195: ok 7110 195: ok 7111 195: ok 7112 195: ok 7113 195: ok 7114 195: ok 7115 195: ok 7116 195: ok 7117 195: ok 7118 195: ok 7119 195: ok 7120 195: ok 7121 195: ok 7122 195: ok 7123 195: ok 7124 195: ok 7125 195: ok 7126 195: ok 7127 195: ok 7128 195: ok 7129 195: ok 7130 195: ok 7131 195: ok 7132 195: ok 7133 195: ok 7134 195: ok 7135 195: ok 7136 195: ok 7137 195: ok 7138 195: ok 7139 195: ok 7140 195: ok 7141 195: ok 7142 195: ok 7143 195: ok 7144 195: ok 7145 195: ok 7146 195: ok 7147 195: ok 7148 195: ok 7149 195: ok 7150 195: ok 7151 195: ok 7152 195: ok 7153 195: ok 7154 195: ok 7155 195: ok 7156 195: ok 7157 195: ok 7158 195: ok 7159 195: ok 7160 195: ok 7161 195: ok 7162 195: ok 7163 195: ok 7164 195: ok 7165 195: ok 7166 195: ok 7167 195: ok 7168 195: ok 7169 195: ok 7170 195: ok 7171 195: ok 7172 195: ok 7173 195: ok 7174 195: ok 7175 195: ok 7176 195: ok 7177 195: ok 7178 195: ok 7179 195: ok 7180 195: ok 7181 195: ok 7182 195: ok 7183 195: ok 7184 195: ok 7185 195: ok 7186 195: ok 7187 195: ok 7188 195: ok 7189 195: ok 7190 195: ok 7191 195: ok 7192 195: ok 7193 195: ok 7194 195: ok 7195 195: ok 7196 195: ok 7197 195: ok 7198 195: ok 7199 195: ok 7200 195: ok 7201 195: ok 7202 195: ok 7203 195: ok 7204 195: ok 7205 195: ok 7206 195: ok 7207 195: ok 7208 195: ok 7209 195: ok 7210 195: ok 7211 195: ok 7212 195: ok 7213 195: ok 7214 195: ok 7215 195: ok 7216 195: ok 7217 195: ok 7218 195: ok 7219 195: ok 7220 195: ok 7221 195: ok 7222 195: ok 7223 195: ok 7224 195: ok 7225 195: ok 7226 195: ok 7227 195: ok 7228 195: ok 7229 195: ok 7230 195: ok 7231 195: ok 7232 195: ok 7233 195: ok 7234 195: ok 7235 195: ok 7236 195: ok 7237 195: ok 7238 195: ok 7239 195: ok 7240 195: ok 7241 195: ok 7242 195: ok 7243 195: ok 7244 195: ok 7245 195: ok 7246 195: ok 7247 195: ok 7248 195: ok 7249 195: ok 7250 195: ok 7251 195: ok 7252 195: ok 7253 195: ok 7254 195: ok 7255 195: ok 7256 195: ok 7257 195: ok 7258 195: ok 7259 195: ok 7260 195: ok 7261 195: ok 7262 195: ok 7263 195: ok 7264 195: ok 7265 195: ok 7266 195: ok 7267 195: ok 7268 195: ok 7269 195: ok 7270 195: ok 7271 195: ok 7272 195: ok 7273 195: ok 7274 195: ok 7275 195: ok 7276 195: ok 7277 195: ok 7278 195: ok 7279 195: ok 7280 195: ok 7281 195: ok 7282 195: ok 7283 195: ok 7284 195: ok 7285 195: ok 7286 195: ok 7287 195: ok 7288 195: ok 7289 195: ok 7290 195: ok 7291 195: ok 7292 195: ok 7293 195: ok 7294 195: ok 7295 195: ok 7296 195: ok 7297 195: ok 7298 195: ok 7299 195: ok 7300 195: ok 7301 195: ok 7302 195: ok 7303 195: ok 7304 195: ok 7305 195: ok 7306 195: ok 7307 195: ok 7308 195: ok 7309 195: ok 7310 195: ok 7311 195: ok 7312 195: ok 7313 195: ok 7314 195: ok 7315 195: ok 7316 195: ok 7317 195: ok 7318 195: ok 7319 195: ok 7320 195: ok 7321 195: ok 7322 195: ok 7323 195: ok 7324 195: ok 7325 195: ok 7326 195: ok 7327 195: ok 7328 195: ok 7329 195: ok 7330 195: ok 7331 195: ok 7332 195: ok 7333 195: ok 7334 195: ok 7335 195: ok 7336 195: ok 7337 195: ok 7338 195: ok 7339 195: ok 7340 195: ok 7341 195: ok 7342 195: ok 7343 195: ok 7344 195: ok 7345 195: ok 7346 195: ok 7347 195: ok 7348 195: ok 7349 195: ok 7350 195: ok 7351 195: ok 7352 195: ok 7353 195: ok 7354 195: ok 7355 195: ok 7356 195: ok 7357 195: ok 7358 195: ok 7359 195: ok 7360 195: ok 7361 195: ok 7362 195: ok 7363 195: ok 7364 195: ok 7365 195: ok 7366 195: ok 7367 195: ok 7368 195: ok 7369 195: ok 7370 195: ok 7371 195: ok 7372 195: ok 7373 195: ok 7374 195: ok 7375 195: ok 7376 195: ok 7377 195: ok 7378 195: ok 7379 195: ok 7380 195: ok 7381 195: ok 7382 195: ok 7383 195: ok 7384 195: ok 7385 195: ok 7386 195: ok 7387 195: ok 7388 195: ok 7389 195: ok 7390 195: ok 7391 195: ok 7392 195: ok 7393 195: ok 7394 195: ok 7395 195: ok 7396 195: ok 7397 195: ok 7398 195: ok 7399 195: ok 7400 195: ok 7401 195: ok 7402 195: ok 7403 195: ok 7404 195: ok 7405 195: ok 7406 195: ok 7407 195: ok 7408 195: ok 7409 195: ok 7410 195: ok 7411 195: ok 7412 195: ok 7413 195: ok 7414 195: ok 7415 195: ok 7416 195: ok 7417 195: ok 7418 195: ok 7419 195: ok 7420 195: ok 7421 195: ok 7422 195: ok 7423 195: ok 7424 195: ok 7425 195: ok 7426 195: ok 7427 195: ok 7428 195: ok 7429 195: ok 7430 195: ok 7431 195: ok 7432 195: ok 7433 195: ok 7434 195: ok 7435 195: ok 7436 195: ok 7437 195: ok 7438 195: ok 7439 195: ok 7440 195: ok 7441 195: ok 7442 195: ok 7443 195: ok 7444 195: ok 7445 195: ok 7446 195: ok 7447 195: ok 7448 195: ok 7449 195: ok 7450 195: ok 7451 195: ok 7452 195: ok 7453 195: ok 7454 195: ok 7455 195: ok 7456 195: ok 7457 195: ok 7458 195: ok 7459 195: ok 7460 195: ok 7461 195: ok 7462 195: ok 7463 195: ok 7464 195: ok 7465 195: ok 7466 195: ok 7467 195: ok 7468 195: ok 7469 195: ok 7470 195: ok 7471 195: ok 7472 195: ok 7473 195: ok 7474 195: ok 7475 195: ok 7476 195: ok 7477 195: ok 7478 195: ok 7479 195: ok 7480 195: ok 7481 195: ok 7482 195: ok 7483 195: ok 7484 195: ok 7485 195: ok 7486 195: ok 7487 195: ok 7488 195: ok 7489 195: ok 7490 195: ok 7491 195: ok 7492 195: ok 7493 195: ok 7494 195: ok 7495 195: ok 7496 195: ok 7497 195: ok 7498 195: ok 7499 195: ok 7500 195: ok 7501 195: ok 7502 195: ok 7503 195: ok 7504 195: ok 7505 195: ok 7506 195: ok 7507 195: ok 7508 195: ok 7509 195: ok 7510 195: ok 7511 195: ok 7512 195: ok 7513 195: ok 7514 195: ok 7515 195: ok 7516 195: ok 7517 195: ok 7518 195: ok 7519 195: ok 7520 195: ok 7521 195: ok 7522 195: ok 7523 195: ok 7524 195: ok 7525 195: ok 7526 195: ok 7527 195: ok 7528 195: ok 7529 195: ok 7530 195: ok 7531 195: ok 7532 195: ok 7533 195: ok 7534 195: ok 7535 195: ok 7536 195: ok 7537 195: ok 7538 195: ok 7539 195: ok 7540 195: ok 7541 195: ok 7542 195: ok 7543 195: ok 7544 195: ok 7545 195: ok 7546 195: ok 7547 195: ok 7548 195: ok 7549 195: ok 7550 195: ok 7551 195: ok 7552 195: ok 7553 195: ok 7554 195: ok 7555 195: ok 7556 195: ok 7557 195: ok 7558 195: ok 7559 195: ok 7560 195: ok 7561 195: ok 7562 195: ok 7563 195: ok 7564 195: ok 7565 195: ok 7566 195: ok 7567 195: ok 7568 195: ok 7569 195: ok 7570 195: ok 7571 195: ok 7572 195: ok 7573 195: ok 7574 195: ok 7575 195: ok 7576 195: ok 7577 195: ok 7578 195: ok 7579 195: ok 7580 195: ok 7581 195: ok 7582 195: ok 7583 195: ok 7584 195: ok 7585 195: ok 7586 195: ok 7587 195: ok 7588 195: ok 7589 195: ok 7590 195: ok 7591 195: ok 7592 195: ok 7593 195: ok 7594 195: ok 7595 195: ok 7596 195: ok 7597 195: ok 7598 195: ok 7599 195: ok 7600 195: ok 7601 195: ok 7602 195: ok 7603 195: ok 7604 195: ok 7605 195: ok 7606 195: ok 7607 195: ok 7608 195: ok 7609 195: ok 7610 195: ok 7611 195: ok 7612 195: ok 7613 195: ok 7614 195: ok 7615 195: ok 7616 195: ok 7617 195: ok 7618 195: ok 7619 195: ok 7620 195: ok 7621 195: ok 7622 195: ok 7623 195: ok 7624 195: ok 7625 195: ok 7626 195: ok 7627 195: ok 7628 195: ok 7629 195: ok 7630 195: ok 7631 195: ok 7632 195: ok 7633 195: ok 7634 195: ok 7635 195: ok 7636 195: ok 7637 195: ok 7638 195: ok 7639 195: ok 7640 195: ok 7641 195: ok 7642 195: ok 7643 195: ok 7644 195: ok 7645 195: ok 7646 195: ok 7647 195: ok 7648 195: ok 7649 195: ok 7650 195: ok 7651 195: ok 7652 195: ok 7653 195: ok 7654 195: ok 7655 195: ok 7656 195: ok 7657 195: ok 7658 195: ok 7659 195: ok 7660 195: ok 7661 195: ok 7662 195: ok 7663 195: ok 7664 195: ok 7665 195: ok 7666 195: ok 7667 195: ok 7668 195: ok 7669 195: ok 7670 195: ok 7671 195: ok 7672 195: ok 7673 195: ok 7674 195: ok 7675 195: ok 7676 195: ok 7677 195: ok 7678 195: ok 7679 195: ok 7680 195: ok 7681 195: ok 7682 195: ok 7683 195: ok 7684 195: ok 7685 195: ok 7686 195: ok 7687 195: ok 7688 195: ok 7689 195: ok 7690 195: ok 7691 195: ok 7692 195: ok 7693 195: ok 7694 195: ok 7695 195: ok 7696 195: ok 7697 195: ok 7698 195: ok 7699 195: ok 7700 195: ok 7701 195: ok 7702 195: ok 7703 195: ok 7704 195: ok 7705 195: ok 7706 195: ok 7707 195: ok 7708 195: ok 7709 195: ok 7710 195: ok 7711 195: ok 7712 195: ok 7713 195: ok 7714 195: ok 7715 195: ok 7716 195: ok 7717 195: ok 7718 195: ok 7719 195: ok 7720 195: ok 7721 195: ok 7722 195: ok 7723 195: ok 7724 195: ok 7725 195: ok 7726 195: ok 7727 195: ok 7728 195: ok 7729 195: ok 7730 195: ok 7731 195: ok 7732 195: ok 7733 195: ok 7734 195: ok 7735 195: ok 7736 195: ok 7737 195: ok 7738 195: ok 7739 195: ok 7740 195: ok 7741 195: ok 7742 195: ok 7743 195: ok 7744 195: ok 7745 195: ok 7746 195: ok 7747 195: ok 7748 195: ok 7749 195: ok 7750 195: ok 7751 195: ok 7752 195: ok 7753 195: ok 7754 195: ok 7755 195: ok 7756 195: ok 7757 195: ok 7758 195: ok 7759 195: ok 7760 195: ok 7761 195: ok 7762 195: ok 7763 195: ok 7764 195: ok 7765 195: ok 7766 195: ok 7767 195: ok 7768 195: ok 7769 195: ok 7770 195: ok 7771 195: ok 7772 195: ok 7773 195: ok 7774 195: ok 7775 195: ok 7776 195: ok 7777 195: ok 7778 195: ok 7779 195: ok 7780 195: ok 7781 195: ok 7782 195: ok 7783 195: ok 7784 195: ok 7785 195: ok 7786 195: ok 7787 195: ok 7788 195: ok 7789 195: ok 7790 195: ok 7791 195: ok 7792 195: ok 7793 195: ok 7794 195: ok 7795 195: ok 7796 195: ok 7797 195: ok 7798 195: ok 7799 195: ok 7800 195: ok 7801 195: ok 7802 195: ok 7803 195: ok 7804 195: ok 7805 195: ok 7806 195: ok 7807 195: ok 7808 195: ok 7809 195: ok 7810 195: ok 7811 195: ok 7812 195: ok 7813 195: ok 7814 195: ok 7815 195: ok 7816 195: ok 7817 195: ok 7818 196: # math: repeating each test 1000 times 196: # Testing MMFF94 Force Field... 196: # math: entering testInversion 196: ok 1 196: ok 2 196: ok 3 196: ok 4 196: ok 5 196: ok 6 196: ok 7 196: ok 8 196: ok 9 196: ok 10 196: ok 11 196: ok 12 196: ok 13 196: ok 14 196: ok 15 196: ok 16 196: ok 17 196: ok 18 196: ok 19 196: ok 20 196: ok 21 196: ok 22 196: ok 23 196: ok 24 196: ok 25 196: ok 26 196: ok 27 196: ok 28 196: ok 29 196: ok 30 196: ok 31 196: ok 32 196: ok 33 196: ok 34 196: ok 35 196: ok 36 196: ok 37 196: ok 38 196: ok 39 196: ok 40 196: ok 41 196: ok 42 196: ok 43 196: ok 44 196: ok 45 196: ok 46 196: ok 47 196: ok 48 196: ok 49 196: ok 50 196: ok 51 196: ok 52 196: ok 53 196: ok 54 196: ok 55 196: ok 56 196: ok 57 196: ok 58 196: ok 59 196: ok 60 196: ok 61 196: ok 62 196: ok 63 196: ok 64 196: ok 65 196: ok 66 196: ok 67 196: ok 68 196: ok 69 196: ok 70 196: ok 71 196: ok 72 196: ok 73 196: ok 74 196: ok 75 196: ok 76 196: ok 77 196: ok 78 196: ok 79 196: ok 80 196: ok 81 196: ok 82 196: ok 83 196: ok 84 196: ok 85 196: ok 86 196: ok 87 196: ok 88 196: ok 89 196: ok 90 196: ok 91 196: ok 92 196: ok 93 196: ok 94 196: ok 95 196: ok 96 196: ok 97 196: ok 98 196: ok 99 196: ok 100 196: ok 101 196: ok 102 196: ok 103 196: ok 104 196: ok 105 196: ok 106 196: ok 107 196: ok 108 196: ok 109 196: ok 110 196: ok 111 196: ok 112 196: ok 113 196: ok 114 196: ok 115 196: ok 116 196: ok 117 196: ok 118 196: ok 119 196: ok 120 196: ok 121 196: ok 122 196: ok 123 196: ok 124 196: ok 125 196: ok 126 196: ok 127 196: ok 128 196: ok 129 196: ok 130 196: ok 131 196: ok 132 196: ok 133 196: ok 134 196: ok 135 196: ok 136 196: ok 137 196: ok 138 196: ok 139 196: ok 140 196: ok 141 196: ok 142 196: ok 143 196: ok 144 196: ok 145 196: ok 146 196: ok 147 196: ok 148 196: ok 149 196: ok 150 196: ok 151 196: ok 152 196: ok 153 196: ok 154 196: ok 155 196: ok 156 196: ok 157 196: ok 158 196: ok 159 196: ok 160 196: ok 161 196: ok 162 196: ok 163 196: ok 164 196: ok 165 196: ok 166 196: ok 167 196: ok 168 196: ok 169 196: ok 170 196: ok 171 196: ok 172 196: ok 173 196: ok 174 196: ok 175 196: ok 176 196: ok 177 196: ok 178 196: ok 179 196: ok 180 196: ok 181 196: ok 182 196: ok 183 196: ok 184 196: ok 185 196: ok 186 196: ok 187 196: ok 188 196: ok 189 196: ok 190 196: ok 191 196: ok 192 196: ok 193 196: ok 194 196: ok 195 196: ok 196 196: ok 197 196: ok 198 196: ok 199 196: ok 200 196: ok 201 196: ok 202 196: ok 203 196: ok 204 196: ok 205 196: ok 206 196: ok 207 196: ok 208 196: ok 209 196: ok 210 196: ok 211 196: ok 212 196: ok 213 196: ok 214 196: ok 215 196: ok 216 196: ok 217 196: ok 218 196: ok 219 196: ok 220 196: ok 221 196: ok 222 196: ok 223 196: ok 224 196: ok 225 196: ok 226 196: ok 227 196: ok 228 196: ok 229 196: ok 230 196: ok 231 196: ok 232 196: ok 233 196: ok 234 196: ok 235 196: ok 236 196: ok 237 196: ok 238 196: ok 239 196: ok 240 196: ok 241 196: ok 242 196: ok 243 196: ok 244 196: ok 245 196: ok 246 196: ok 247 196: ok 248 196: ok 249 196: ok 250 196: ok 251 196: ok 252 196: ok 253 196: ok 254 196: ok 255 196: ok 256 196: ok 257 196: ok 258 196: ok 259 196: ok 260 196: ok 261 196: ok 262 196: ok 263 196: ok 264 196: ok 265 196: ok 266 196: ok 267 196: ok 268 196: ok 269 196: ok 270 196: ok 271 196: ok 272 196: ok 273 196: ok 274 196: ok 275 196: ok 276 196: ok 277 196: ok 278 196: ok 279 196: ok 280 196: ok 281 196: ok 282 196: ok 283 196: ok 284 196: ok 285 196: ok 286 196: ok 287 196: ok 288 196: ok 289 196: ok 290 196: ok 291 196: ok 292 196: ok 293 196: ok 294 196: ok 295 196: ok 296 196: ok 297 196: ok 298 196: ok 299 196: ok 300 196: ok 301 196: ok 302 196: ok 303 196: ok 304 196: ok 305 196: ok 306 196: ok 307 196: ok 308 196: ok 309 196: ok 310 196: ok 311 196: ok 312 196: ok 313 196: ok 314 196: ok 315 196: ok 316 196: ok 317 196: ok 318 196: ok 319 196: ok 320 196: ok 321 196: ok 322 196: ok 323 196: ok 324 196: ok 325 196: ok 326 196: ok 327 196: ok 328 196: ok 329 196: ok 330 196: ok 331 196: ok 332 196: ok 333 196: ok 334 196: ok 335 196: ok 336 196: ok 337 196: ok 338 196: ok 339 196: ok 340 196: ok 341 196: ok 342 196: ok 343 196: ok 344 196: ok 345 196: ok 346 196: ok 347 196: ok 348 196: ok 349 196: ok 350 196: ok 351 196: ok 352 196: ok 353 196: ok 354 196: ok 355 196: ok 356 196: ok 357 196: ok 358 196: ok 359 196: ok 360 196: ok 361 196: ok 362 196: ok 363 196: ok 364 196: ok 365 196: ok 366 196: ok 367 196: ok 368 196: ok 369 196: ok 370 196: ok 371 196: ok 372 196: ok 373 196: ok 374 196: ok 375 196: ok 376 196: ok 377 196: ok 378 196: ok 379 196: ok 380 196: ok 381 196: ok 382 196: ok 383 196: ok 384 196: ok 385 196: ok 386 196: ok 387 196: ok 388 196: ok 389 196: ok 390 196: ok 391 196: ok 392 196: ok 393 196: ok 394 196: ok 395 196: ok 396 196: ok 397 196: ok 398 196: ok 399 196: ok 400 196: ok 401 196: ok 402 196: ok 403 196: ok 404 196: ok 405 196: ok 406 196: ok 407 196: ok 408 196: ok 409 196: ok 410 196: ok 411 196: ok 412 196: ok 413 196: ok 414 196: ok 415 196: ok 416 196: ok 417 196: ok 418 196: ok 419 196: ok 420 196: ok 421 196: ok 422 196: ok 423 196: ok 424 196: ok 425 196: ok 426 196: ok 427 196: ok 428 196: ok 429 196: ok 430 196: ok 431 196: ok 432 196: ok 433 196: ok 434 196: ok 435 196: ok 436 196: ok 437 196: ok 438 196: ok 439 196: ok 440 196: ok 441 196: ok 442 196: ok 443 196: ok 444 196: ok 445 196: ok 446 196: ok 447 196: ok 448 196: ok 449 196: ok 450 196: ok 451 196: ok 452 196: ok 453 196: ok 454 196: ok 455 196: ok 456 196: ok 457 196: ok 458 196: ok 459 196: ok 460 196: ok 461 196: ok 462 196: ok 463 196: ok 464 196: ok 465 196: ok 466 196: ok 467 196: ok 468 196: ok 469 196: ok 470 196: ok 471 196: ok 472 196: ok 473 196: ok 474 196: ok 475 196: ok 476 196: ok 477 196: ok 478 196: ok 479 196: ok 480 196: ok 481 196: ok 482 196: ok 483 196: ok 484 196: ok 485 196: ok 486 196: ok 487 196: ok 488 196: ok 489 196: ok 490 196: ok 491 196: ok 492 196: ok 493 196: ok 494 196: ok 495 196: ok 496 196: ok 497 196: ok 498 196: ok 499 196: ok 500 196: ok 501 196: ok 502 196: ok 503 196: ok 504 196: ok 505 196: ok 506 196: ok 507 196: ok 508 196: ok 509 196: ok 510 196: ok 511 196: ok 512 196: ok 513 196: ok 514 196: ok 515 196: ok 516 196: ok 517 196: ok 518 196: ok 519 196: ok 520 196: ok 521 196: ok 522 196: ok 523 196: ok 524 196: ok 525 196: ok 526 196: ok 527 196: ok 528 196: ok 529 196: ok 530 196: ok 531 196: ok 532 196: ok 533 196: ok 534 196: ok 535 196: ok 536 196: ok 537 196: ok 538 196: ok 539 196: ok 540 196: ok 541 196: ok 542 196: ok 543 196: ok 544 196: ok 545 196: ok 546 196: ok 547 196: ok 548 196: ok 549 196: ok 550 196: ok 551 196: ok 552 196: ok 553 196: ok 554 196: ok 555 196: ok 556 196: ok 557 196: ok 558 196: ok 559 196: ok 560 196: ok 561 196: ok 562 196: ok 563 196: ok 564 196: ok 565 196: ok 566 196: ok 567 196: ok 568 196: ok 569 196: ok 570 196: ok 571 196: ok 572 196: ok 573 196: ok 574 196: ok 575 196: ok 576 196: ok 577 196: ok 578 196: ok 579 196: ok 580 196: ok 581 196: ok 582 196: ok 583 196: ok 584 196: ok 585 196: ok 586 196: ok 587 196: ok 588 196: ok 589 196: ok 590 196: ok 591 196: ok 592 196: ok 593 196: ok 594 196: ok 595 196: ok 596 196: ok 597 196: ok 598 196: ok 599 196: ok 600 196: ok 601 196: ok 602 196: ok 603 196: ok 604 196: ok 605 196: ok 606 196: ok 607 196: ok 608 196: ok 609 196: ok 610 196: ok 611 196: ok 612 196: ok 613 196: ok 614 196: ok 615 196: ok 616 196: ok 617 196: ok 618 196: ok 619 196: ok 620 196: ok 621 196: ok 622 196: ok 623 196: ok 624 196: ok 625 196: ok 626 196: ok 627 196: ok 628 196: ok 629 196: ok 630 196: ok 631 196: ok 632 196: ok 633 196: ok 634 196: ok 635 196: ok 636 196: ok 637 196: ok 638 196: ok 639 196: ok 640 196: ok 641 196: ok 642 196: ok 643 196: ok 644 196: ok 645 196: ok 646 196: ok 647 196: ok 648 196: ok 649 196: ok 650 196: ok 651 196: ok 652 196: ok 653 196: ok 654 196: ok 655 196: ok 656 196: ok 657 196: ok 658 196: ok 659 196: ok 660 196: ok 661 196: ok 662 196: ok 663 196: ok 664 196: ok 665 196: ok 666 196: ok 667 196: ok 668 196: ok 669 196: ok 670 196: ok 671 196: ok 672 196: ok 673 196: ok 674 196: ok 675 196: ok 676 196: ok 677 196: ok 678 196: ok 679 196: ok 680 196: ok 681 196: ok 682 196: ok 683 196: ok 684 196: ok 685 196: ok 686 196: ok 687 196: ok 688 196: ok 689 196: ok 690 196: ok 691 196: ok 692 196: ok 693 196: ok 694 196: ok 695 196: ok 696 196: ok 697 196: ok 698 196: ok 699 196: ok 700 196: ok 701 196: ok 702 196: ok 703 196: ok 704 196: ok 705 196: ok 706 196: ok 707 196: ok 708 196: ok 709 196: ok 710 196: ok 711 196: ok 712 196: ok 713 196: ok 714 196: ok 715 196: ok 716 196: ok 717 196: ok 718 196: ok 719 196: ok 720 196: ok 721 196: ok 722 196: ok 723 196: ok 724 196: ok 725 196: ok 726 196: ok 727 196: ok 728 196: ok 729 196: ok 730 196: ok 731 196: ok 732 196: ok 733 196: ok 734 196: ok 735 196: ok 736 196: ok 737 196: ok 738 196: ok 739 196: ok 740 196: ok 741 196: ok 742 196: ok 743 196: ok 744 196: ok 745 196: ok 746 196: ok 747 196: ok 748 196: ok 749 196: ok 750 196: ok 751 196: ok 752 196: ok 753 196: ok 754 196: ok 755 196: ok 756 196: ok 757 196: ok 758 196: ok 759 196: ok 760 196: ok 761 196: ok 762 196: ok 763 196: ok 764 196: ok 765 196: ok 766 196: ok 767 196: ok 768 196: ok 769 196: ok 770 196: ok 771 196: ok 772 196: ok 773 196: ok 774 196: ok 775 196: ok 776 196: ok 777 196: ok 778 196: ok 779 196: ok 780 196: ok 781 196: ok 782 196: ok 783 196: ok 784 196: ok 785 196: ok 786 196: ok 787 196: ok 788 196: ok 789 196: ok 790 196: ok 791 196: ok 792 196: ok 793 196: ok 794 196: ok 795 196: ok 796 196: ok 797 196: ok 798 196: ok 799 196: ok 800 196: ok 801 196: ok 802 196: ok 803 196: ok 804 196: ok 805 196: ok 806 196: ok 807 196: ok 808 196: ok 809 196: ok 810 196: ok 811 196: ok 812 196: ok 813 196: ok 814 196: ok 815 196: ok 816 196: ok 817 196: ok 818 196: ok 819 196: ok 820 196: ok 821 196: ok 822 196: ok 823 196: ok 824 196: ok 825 196: ok 826 196: ok 827 196: ok 828 196: ok 829 196: ok 830 196: ok 831 196: ok 832 196: ok 833 196: ok 834 196: ok 835 196: ok 836 196: ok 837 196: ok 838 196: ok 839 196: ok 840 196: ok 841 196: ok 842 196: ok 843 196: ok 844 196: ok 845 196: ok 846 196: ok 847 196: ok 848 196: ok 849 196: ok 850 196: ok 851 196: ok 852 196: ok 853 196: ok 854 196: ok 855 196: ok 856 196: ok 857 196: ok 858 196: ok 859 196: ok 860 196: ok 861 196: ok 862 196: ok 863 196: ok 864 196: ok 865 196: ok 866 196: ok 867 196: ok 868 196: ok 869 196: ok 870 196: ok 871 196: ok 872 196: ok 873 196: ok 874 196: ok 875 196: ok 876 196: ok 877 196: ok 878 196: ok 879 196: ok 880 196: ok 881 196: ok 882 196: ok 883 196: ok 884 196: ok 885 196: ok 886 196: ok 887 196: ok 888 196: ok 889 196: ok 890 196: ok 891 196: ok 892 196: ok 893 196: ok 894 196: ok 895 196: ok 896 196: ok 897 196: ok 898 196: ok 899 196: ok 900 196: ok 901 196: ok 902 196: ok 903 196: ok 904 196: ok 905 196: ok 906 196: ok 907 196: ok 908 196: ok 909 196: ok 910 196: ok 911 196: ok 912 196: ok 913 196: ok 914 196: ok 915 196: ok 916 196: ok 917 196: ok 918 196: ok 919 196: ok 920 196: ok 921 196: ok 922 196: ok 923 196: ok 924 196: ok 925 196: ok 926 196: ok 927 196: ok 928 196: ok 929 196: ok 930 196: ok 931 196: ok 932 196: ok 933 196: ok 934 196: ok 935 196: ok 936 196: ok 937 196: ok 938 196: ok 939 196: ok 940 196: ok 941 196: ok 942 196: ok 943 196: ok 944 196: ok 945 196: ok 946 196: ok 947 196: ok 948 196: ok 949 196: ok 950 196: ok 951 196: ok 952 196: ok 953 196: ok 954 196: ok 955 196: ok 956 196: ok 957 196: ok 958 196: ok 959 196: ok 960 196: ok 961 196: ok 962 196: ok 963 196: ok 964 196: ok 965 196: ok 966 196: ok 967 196: ok 968 196: ok 969 196: ok 970 196: ok 971 196: ok 972 196: ok 973 196: ok 974 196: ok 975 196: ok 976 196: ok 977 196: ok 978 196: ok 979 196: ok 980 196: ok 981 196: ok 982 196: ok 983 196: ok 984 196: ok 985 196: ok 986 196: ok 987 196: ok 988 196: ok 989 196: ok 990 196: ok 991 196: ok 992 196: ok 993 196: ok 994 196: ok 995 196: ok 996 196: ok 997 196: ok 998 196: ok 999 196: ok 1000 196: # math: passed testInversion 196: 1..1000 196: # math: all tests are successful 197: # math: repeating each test 1000 times 197: # Testing MMFF94 Force Field... 197: # math: entering testEigenvalues 197: ok 1 197: ok 2 197: ok 3 197: ok 4 197: ok 5 197: ok 6 197: ok 7 197: ok 8 197: ok 9 197: ok 10 197: ok 11 197: ok 12 197: ok 13 197: ok 14 197: ok 15 197: ok 16 197: ok 17 197: ok 18 197: ok 19 197: ok 20 197: ok 21 197: ok 22 197: ok 23 197: ok 24 197: ok 25 197: ok 26 197: ok 27 197: ok 28 197: ok 29 197: ok 30 197: ok 31 197: ok 32 197: ok 33 197: ok 34 197: ok 35 197: ok 36 197: ok 37 197: ok 38 197: ok 39 197: ok 40 197: ok 41 197: ok 42 197: ok 43 197: ok 44 197: ok 45 197: ok 46 197: ok 47 197: ok 48 197: ok 49 197: ok 50 197: ok 51 197: ok 52 197: ok 53 197: ok 54 197: ok 55 197: ok 56 197: ok 57 197: ok 58 197: ok 59 197: ok 60 197: ok 61 197: ok 62 197: ok 63 197: ok 64 197: ok 65 197: ok 66 197: ok 67 197: ok 68 197: ok 69 197: ok 70 197: ok 71 197: ok 72 197: ok 73 197: ok 74 197: ok 75 197: ok 76 197: ok 77 197: ok 78 197: ok 79 197: ok 80 197: ok 81 197: ok 82 197: ok 83 197: ok 84 197: ok 85 197: ok 86 197: ok 87 197: ok 88 197: ok 89 197: ok 90 197: ok 91 197: ok 92 197: ok 93 197: ok 94 197: ok 95 197: ok 96 197: ok 97 197: ok 98 197: ok 99 197: ok 100 197: ok 101 197: ok 102 197: ok 103 197: ok 104 197: ok 105 197: ok 106 197: ok 107 197: ok 108 197: ok 109 197: ok 110 197: ok 111 197: ok 112 197: ok 113 197: ok 114 197: ok 115 197: ok 116 197: ok 117 197: ok 118 197: ok 119 197: ok 120 197: ok 121 197: ok 122 197: ok 123 197: ok 124 197: ok 125 197: ok 126 197: ok 127 197: ok 128 197: ok 129 197: ok 130 197: ok 131 197: ok 132 197: ok 133 197: ok 134 197: ok 135 197: ok 136 197: ok 137 197: ok 138 197: ok 139 197: ok 140 197: ok 141 197: ok 142 197: ok 143 197: ok 144 197: ok 145 197: ok 146 197: ok 147 197: ok 148 197: ok 149 197: ok 150 197: ok 151 197: ok 152 197: ok 153 197: ok 154 197: ok 155 197: ok 156 197: ok 157 197: ok 158 197: ok 159 197: ok 160 197: ok 161 197: ok 162 197: ok 163 197: ok 164 197: ok 165 197: ok 166 197: ok 167 197: ok 168 197: ok 169 197: ok 170 197: ok 171 197: ok 172 197: ok 173 197: ok 174 197: ok 175 197: ok 176 197: ok 177 197: ok 178 197: ok 179 197: ok 180 197: ok 181 197: ok 182 197: ok 183 197: ok 184 197: ok 185 197: ok 186 197: ok 187 197: ok 188 197: ok 189 197: ok 190 197: ok 191 197: ok 192 197: ok 193 197: ok 194 197: ok 195 197: ok 196 197: ok 197 197: ok 198 197: ok 199 197: ok 200 197: ok 201 197: ok 202 197: ok 203 197: ok 204 197: ok 205 197: ok 206 197: ok 207 197: ok 208 197: ok 209 197: ok 210 197: ok 211 197: ok 212 197: ok 213 197: ok 214 197: ok 215 197: ok 216 197: ok 217 197: ok 218 197: ok 219 197: ok 220 197: ok 221 197: ok 222 197: ok 223 197: ok 224 197: ok 225 197: ok 226 197: ok 227 197: ok 228 197: ok 229 197: ok 230 197: ok 231 197: ok 232 197: ok 233 197: ok 234 197: ok 235 197: ok 236 197: ok 237 197: ok 238 197: ok 239 197: ok 240 197: ok 241 197: ok 242 197: ok 243 197: ok 244 197: ok 245 197: ok 246 197: ok 247 197: ok 248 197: ok 249 197: ok 250 197: ok 251 197: ok 252 197: ok 253 197: ok 254 197: ok 255 197: ok 256 197: ok 257 197: ok 258 197: ok 259 197: ok 260 197: ok 261 197: ok 262 197: ok 263 197: ok 264 197: ok 265 197: ok 266 197: ok 267 197: ok 268 197: ok 269 197: ok 270 197: ok 271 197: ok 272 197: ok 273 197: ok 274 197: ok 275 197: ok 276 197: ok 277 197: ok 278 197: ok 279 197: ok 280 197: ok 281 197: ok 282 197: ok 283 197: ok 284 197: ok 285 197: ok 286 197: ok 287 197: ok 288 197: ok 289 197: ok 290 197: ok 291 197: ok 292 197: ok 293 197: ok 294 197: ok 295 197: ok 296 197: ok 297 197: ok 298 197: ok 299 197: ok 300 197: ok 301 197: ok 302 197: ok 303 197: ok 304 197: ok 305 197: ok 306 197: ok 307 197: ok 308 197: ok 309 197: ok 310 197: ok 311 197: ok 312 197: ok 313 197: ok 314 197: ok 315 197: ok 316 197: ok 317 197: ok 318 197: ok 319 197: ok 320 197: ok 321 197: ok 322 197: ok 323 197: ok 324 197: ok 325 197: ok 326 197: ok 327 197: ok 328 197: ok 329 197: ok 330 197: ok 331 197: ok 332 197: ok 333 197: ok 334 197: ok 335 197: ok 336 197: ok 337 197: ok 338 197: ok 339 197: ok 340 197: ok 341 197: ok 342 197: ok 343 197: ok 344 197: ok 345 197: ok 346 197: ok 347 197: ok 348 197: ok 349 197: ok 350 197: ok 351 197: ok 352 197: ok 353 197: ok 354 197: ok 355 197: ok 356 197: ok 357 197: ok 358 197: ok 359 197: ok 360 197: ok 361 197: ok 362 197: ok 363 197: ok 364 197: ok 365 197: ok 366 197: ok 367 197: ok 368 197: ok 369 197: ok 370 197: ok 371 197: ok 372 197: ok 373 197: ok 374 197: ok 375 197: ok 376 197: ok 377 197: ok 378 197: ok 379 197: ok 380 197: ok 381 197: ok 382 197: ok 383 197: ok 384 197: ok 385 197: ok 386 197: ok 387 197: ok 388 197: ok 389 197: ok 390 197: ok 391 197: ok 392 197: ok 393 197: ok 394 197: ok 395 197: ok 396 197: ok 397 197: ok 398 197: ok 399 197: ok 400 197: ok 401 197: ok 402 197: ok 403 197: ok 404 197: ok 405 197: ok 406 197: ok 407 197: ok 408 197: ok 409 197: ok 410 197: ok 411 197: ok 412 197: ok 413 197: ok 414 197: ok 415 197: ok 416 197: ok 417 197: ok 418 197: ok 419 197: ok 420 197: ok 421 197: ok 422 197: ok 423 197: ok 424 197: ok 425 197: ok 426 197: ok 427 197: ok 428 197: ok 429 197: ok 430 197: ok 431 197: ok 432 197: ok 433 197: ok 434 197: ok 435 197: ok 436 197: ok 437 197: ok 438 197: ok 439 197: ok 440 197: ok 441 197: ok 442 197: ok 443 197: ok 444 197: ok 445 197: ok 446 197: ok 447 197: ok 448 197: ok 449 197: ok 450 197: ok 451 197: ok 452 197: ok 453 197: ok 454 197: ok 455 197: ok 456 197: ok 457 197: ok 458 197: ok 459 197: ok 460 197: ok 461 197: ok 462 197: ok 463 197: ok 464 197: ok 465 197: ok 466 197: ok 467 197: ok 468 197: ok 469 197: ok 470 197: ok 471 197: ok 472 197: ok 473 197: ok 474 197: ok 475 197: ok 476 197: ok 477 197: ok 478 197: ok 479 197: ok 480 197: ok 481 197: ok 482 197: ok 483 197: ok 484 197: ok 485 197: ok 486 197: ok 487 197: ok 488 197: ok 489 197: ok 490 197: ok 491 197: ok 492 197: ok 493 197: ok 494 197: ok 495 197: ok 496 197: ok 497 197: ok 498 197: ok 499 197: ok 500 197: ok 501 197: ok 502 197: ok 503 197: ok 504 197: ok 505 197: ok 506 197: ok 507 197: ok 508 197: ok 509 197: ok 510 197: ok 511 197: ok 512 197: ok 513 197: ok 514 197: ok 515 197: ok 516 197: ok 517 197: ok 518 197: ok 519 197: ok 520 197: ok 521 197: ok 522 197: ok 523 197: ok 524 197: ok 525 197: ok 526 197: ok 527 197: ok 528 197: ok 529 197: ok 530 197: ok 531 197: ok 532 197: ok 533 197: ok 534 197: ok 535 197: ok 536 197: ok 537 197: ok 538 197: ok 539 197: ok 540 197: ok 541 197: ok 542 197: ok 543 197: ok 544 197: ok 545 197: ok 546 197: ok 547 197: ok 548 197: ok 549 197: ok 550 197: ok 551 197: ok 552 197: ok 553 197: ok 554 197: ok 555 197: ok 556 197: ok 557 197: ok 558 197: ok 559 197: ok 560 197: ok 561 197: ok 562 197: ok 563 197: ok 564 197: ok 565 197: ok 566 197: ok 567 197: ok 568 197: ok 569 197: ok 570 197: ok 571 197: ok 572 197: ok 573 197: ok 574 197: ok 575 197: ok 576 197: ok 577 197: ok 578 197: ok 579 197: ok 580 197: ok 581 197: ok 582 197: ok 583 197: ok 584 197: ok 585 197: ok 586 197: ok 587 197: ok 588 197: ok 589 197: ok 590 197: ok 591 197: ok 592 197: ok 593 197: ok 594 197: ok 595 197: ok 596 197: ok 597 197: ok 598 197: ok 599 197: ok 600 197: ok 601 197: ok 602 197: ok 603 197: ok 604 197: ok 605 197: ok 606 197: ok 607 197: ok 608 197: ok 609 197: ok 610 197: ok 611 197: ok 612 197: ok 613 197: ok 614 197: ok 615 197: ok 616 197: ok 617 197: ok 618 197: ok 619 197: ok 620 197: ok 621 197: ok 622 197: ok 623 197: ok 624 197: ok 625 197: ok 626 197: ok 627 197: ok 628 197: ok 629 197: ok 630 197: ok 631 197: ok 632 197: ok 633 197: ok 634 197: ok 635 197: ok 636 197: ok 637 197: ok 638 197: ok 639 197: ok 640 197: ok 641 197: ok 642 197: ok 643 197: ok 644 197: ok 645 197: ok 646 197: ok 647 197: ok 648 197: ok 649 197: ok 650 197: ok 651 197: ok 652 197: ok 653 197: ok 654 197: ok 655 197: ok 656 197: ok 657 197: ok 658 197: ok 659 197: ok 660 197: ok 661 197: ok 662 197: ok 663 197: ok 664 197: ok 665 197: ok 666 197: ok 667 197: ok 668 197: ok 669 197: ok 670 197: ok 671 197: ok 672 197: ok 673 197: ok 674 197: ok 675 197: ok 676 197: ok 677 197: ok 678 197: ok 679 197: ok 680 197: ok 681 197: ok 682 197: ok 683 197: ok 684 197: ok 685 197: ok 686 197: ok 687 197: ok 688 197: ok 689 197: ok 690 197: ok 691 197: ok 692 197: ok 693 197: ok 694 197: ok 695 197: ok 696 197: ok 697 197: ok 698 197: ok 699 197: ok 700 197: ok 701 197: ok 702 197: ok 703 197: ok 704 197: ok 705 197: ok 706 197: ok 707 197: ok 708 197: ok 709 197: ok 710 197: ok 711 197: ok 712 197: ok 713 197: ok 714 197: ok 715 197: ok 716 197: ok 717 197: ok 718 197: ok 719 197: ok 720 197: ok 721 197: ok 722 197: ok 723 197: ok 724 197: ok 725 197: ok 726 197: ok 727 197: ok 728 197: ok 729 197: ok 730 197: ok 731 197: ok 732 197: ok 733 197: ok 734 197: ok 735 197: ok 736 197: ok 737 197: ok 738 197: ok 739 197: ok 740 197: ok 741 197: ok 742 197: ok 743 197: ok 744 197: ok 745 197: ok 746 197: ok 747 197: ok 748 197: ok 749 197: ok 750 197: ok 751 197: ok 752 197: ok 753 197: ok 754 197: ok 755 197: ok 756 197: ok 757 197: ok 758 197: ok 759 197: ok 760 197: ok 761 197: ok 762 197: ok 763 197: ok 764 197: ok 765 197: ok 766 197: ok 767 197: ok 768 197: ok 769 197: ok 770 197: ok 771 197: ok 772 197: ok 773 197: ok 774 197: ok 775 197: ok 776 197: ok 777 197: ok 778 197: ok 779 197: ok 780 197: ok 781 197: ok 782 197: ok 783 197: ok 784 197: ok 785 197: ok 786 197: ok 787 197: ok 788 197: ok 789 197: ok 790 197: ok 791 197: ok 792 197: ok 793 197: ok 794 197: ok 795 197: ok 796 197: ok 797 197: ok 798 197: ok 799 197: ok 800 197: ok 801 197: ok 802 197: ok 803 197: ok 804 197: ok 805 197: ok 806 197: ok 807 197: ok 808 197: ok 809 197: ok 810 197: ok 811 197: ok 812 197: ok 813 197: ok 814 197: ok 815 197: ok 816 197: ok 817 197: ok 818 197: ok 819 197: ok 820 197: ok 821 197: ok 822 197: ok 823 197: ok 824 197: ok 825 197: ok 826 197: ok 827 197: ok 828 197: ok 829 197: ok 830 197: ok 831 197: ok 832 197: ok 833 197: ok 834 197: ok 835 197: ok 836 197: ok 837 197: ok 838 197: ok 839 197: ok 840 197: ok 841 197: ok 842 197: ok 843 197: ok 844 197: ok 845 197: ok 846 197: ok 847 197: ok 848 197: ok 849 197: ok 850 197: ok 851 197: ok 852 197: ok 853 197: ok 854 197: ok 855 197: ok 856 197: ok 857 197: ok 858 197: ok 859 197: ok 860 197: ok 861 197: ok 862 197: ok 863 197: ok 864 197: ok 865 197: ok 866 197: ok 867 197: ok 868 197: ok 869 197: ok 870 197: ok 871 197: ok 872 197: ok 873 197: ok 874 197: ok 875 197: ok 876 197: ok 877 197: ok 878 197: ok 879 197: ok 880 197: ok 881 197: ok 882 197: ok 883 197: ok 884 197: ok 885 197: ok 886 197: ok 887 197: ok 888 197: ok 889 197: ok 890 197: ok 891 197: ok 892 197: ok 893 197: ok 894 197: ok 895 197: ok 896 197: ok 897 197: ok 898 197: ok 899 197: ok 900 197: ok 901 197: ok 902 197: ok 903 197: ok 904 197: ok 905 197: ok 906 197: ok 907 197: ok 908 197: ok 909 197: ok 910 197: ok 911 197: ok 912 197: ok 913 197: ok 914 197: ok 915 197: ok 916 197: ok 917 197: ok 918 197: ok 919 197: ok 920 197: ok 921 197: ok 922 197: ok 923 197: ok 924 197: ok 925 197: ok 926 197: ok 927 197: ok 928 197: ok 929 197: ok 930 197: ok 931 197: ok 932 197: ok 933 197: ok 934 197: ok 935 197: ok 936 197: ok 937 197: ok 938 197: ok 939 197: ok 940 197: ok 941 197: ok 942 197: ok 943 197: ok 944 197: ok 945 197: ok 946 197: ok 947 197: ok 948 197: ok 949 197: ok 950 197: ok 951 197: ok 952 197: ok 953 197: ok 954 197: ok 955 197: ok 956 197: ok 957 197: ok 958 197: ok 959 197: ok 960 197: ok 961 197: ok 962 197: ok 963 197: ok 964 197: ok 965 197: ok 966 197: ok 967 197: ok 968 197: ok 969 197: ok 970 197: ok 971 197: ok 972 197: ok 973 197: ok 974 197: ok 975 197: ok 976 197: ok 977 197: ok 978 197: ok 979 197: ok 980 197: ok 981 197: ok 982 197: ok 983 197: ok 984 197: ok 985 197: ok 986 197: ok 987 197: ok 988 197: ok 989 197: ok 990 197: ok 991 197: ok 992 197: ok 993 197: ok 994 197: ok 995 197: ok 996 197: ok 997 197: ok 998 197: ok 999 197: ok 1000 197: ok 1001 197: ok 1002 197: ok 1003 197: ok 1004 197: ok 1005 197: ok 1006 197: ok 1007 197: ok 1008 197: ok 1009 197: ok 1010 197: ok 1011 197: ok 1012 197: ok 1013 197: ok 1014 197: ok 1015 197: ok 1016 197: ok 1017 197: ok 1018 197: ok 1019 197: ok 1020 197: ok 1021 197: ok 1022 197: ok 1023 197: ok 1024 197: ok 1025 197: ok 1026 197: ok 1027 197: ok 1028 197: ok 1029 197: ok 1030 197: ok 1031 197: ok 1032 197: ok 1033 197: ok 1034 197: ok 1035 197: ok 1036 197: ok 1037 197: ok 1038 197: ok 1039 197: ok 1040 197: ok 1041 197: ok 1042 197: ok 1043 197: ok 1044 197: ok 1045 197: ok 1046 197: ok 1047 197: ok 1048 197: ok 1049 197: ok 1050 197: ok 1051 197: ok 1052 197: ok 1053 197: ok 1054 197: ok 1055 197: ok 1056 197: ok 1057 197: ok 1058 197: ok 1059 197: ok 1060 197: ok 1061 197: ok 1062 197: ok 1063 197: ok 1064 197: ok 1065 197: ok 1066 197: ok 1067 197: ok 1068 197: ok 1069 197: ok 1070 197: ok 1071 197: ok 1072 197: ok 1073 197: ok 1074 197: ok 1075 197: ok 1076 197: ok 1077 197: ok 1078 197: ok 1079 197: ok 1080 197: ok 1081 197: ok 1082 197: ok 1083 197: ok 1084 197: ok 1085 197: ok 1086 197: ok 1087 197: ok 1088 197: ok 1089 197: ok 1090 197: ok 1091 197: ok 1092 197: ok 1093 197: ok 1094 197: ok 1095 197: ok 1096 197: ok 1097 197: ok 1098 197: ok 1099 197: ok 1100 197: ok 1101 197: ok 1102 197: ok 1103 197: ok 1104 197: ok 1105 197: ok 1106 197: ok 1107 197: ok 1108 197: ok 1109 197: ok 1110 197: ok 1111 197: ok 1112 197: ok 1113 197: ok 1114 197: ok 1115 197: ok 1116 197: ok 1117 197: ok 1118 197: ok 1119 197: ok 1120 197: ok 1121 197: ok 1122 197: ok 1123 197: ok 1124 197: ok 1125 197: ok 1126 197: ok 1127 197: ok 1128 197: ok 1129 197: ok 1130 197: ok 1131 197: ok 1132 197: ok 1133 197: ok 1134 197: ok 1135 197: ok 1136 197: ok 1137 197: ok 1138 197: ok 1139 197: ok 1140 197: ok 1141 197: ok 1142 197: ok 1143 197: ok 1144 197: ok 1145 197: ok 1146 197: ok 1147 197: ok 1148 197: ok 1149 197: ok 1150 197: ok 1151 197: ok 1152 197: ok 1153 197: ok 1154 197: ok 1155 197: ok 1156 197: ok 1157 197: ok 1158 197: ok 1159 197: ok 1160 197: ok 1161 197: ok 1162 197: ok 1163 197: ok 1164 197: ok 1165 197: ok 1166 197: ok 1167 197: ok 1168 197: ok 1169 197: ok 1170 197: ok 1171 197: ok 1172 197: ok 1173 197: ok 1174 197: ok 1175 197: ok 1176 197: ok 1177 197: ok 1178 197: ok 1179 197: ok 1180 197: ok 1181 197: ok 1182 197: ok 1183 197: ok 1184 197: ok 1185 197: ok 1186 197: ok 1187 197: ok 1188 197: ok 1189 197: ok 1190 197: ok 1191 197: ok 1192 197: ok 1193 197: ok 1194 197: ok 1195 197: ok 1196 197: ok 1197 197: ok 1198 197: ok 1199 197: ok 1200 197: ok 1201 197: ok 1202 197: ok 1203 197: ok 1204 197: ok 1205 197: ok 1206 197: ok 1207 197: ok 1208 197: ok 1209 197: ok 1210 197: ok 1211 197: ok 1212 197: ok 1213 197: ok 1214 197: ok 1215 197: ok 1216 197: ok 1217 197: ok 1218 197: ok 1219 197: ok 1220 197: ok 1221 197: ok 1222 197: ok 1223 197: ok 1224 197: ok 1225 197: ok 1226 197: ok 1227 197: ok 1228 197: ok 1229 197: ok 1230 197: ok 1231 197: ok 1232 197: ok 1233 197: ok 1234 197: ok 1235 197: ok 1236 197: ok 1237 197: ok 1238 197: ok 1239 197: ok 1240 197: ok 1241 197: ok 1242 197: ok 1243 197: ok 1244 197: ok 1245 197: ok 1246 197: ok 1247 197: ok 1248 197: ok 1249 197: ok 1250 197: ok 1251 197: ok 1252 197: ok 1253 197: ok 1254 197: ok 1255 197: ok 1256 197: ok 1257 197: ok 1258 197: ok 1259 197: ok 1260 197: ok 1261 197: ok 1262 197: ok 1263 197: ok 1264 197: ok 1265 197: ok 1266 197: ok 1267 197: ok 1268 197: ok 1269 197: ok 1270 197: ok 1271 197: ok 1272 197: ok 1273 197: ok 1274 197: ok 1275 197: ok 1276 197: ok 1277 197: ok 1278 197: ok 1279 197: ok 1280 197: ok 1281 197: ok 1282 197: ok 1283 197: ok 1284 197: ok 1285 197: ok 1286 197: ok 1287 197: ok 1288 197: ok 1289 197: ok 1290 197: ok 1291 197: ok 1292 197: ok 1293 197: ok 1294 197: ok 1295 197: ok 1296 197: ok 1297 197: ok 1298 197: ok 1299 197: ok 1300 197: ok 1301 197: ok 1302 197: ok 1303 197: ok 1304 197: ok 1305 197: ok 1306 197: ok 1307 197: ok 1308 197: ok 1309 197: ok 1310 197: ok 1311 197: ok 1312 197: ok 1313 197: ok 1314 197: ok 1315 197: ok 1316 197: ok 1317 197: ok 1318 197: ok 1319 197: ok 1320 197: ok 1321 197: ok 1322 197: ok 1323 197: ok 1324 197: ok 1325 197: ok 1326 197: ok 1327 197: ok 1328 197: ok 1329 197: ok 1330 197: ok 1331 197: ok 1332 197: ok 1333 197: ok 1334 197: ok 1335 197: ok 1336 197: ok 1337 197: ok 1338 197: ok 1339 197: ok 1340 197: ok 1341 197: ok 1342 197: ok 1343 197: ok 1344 197: ok 1345 197: ok 1346 197: ok 1347 197: ok 1348 197: ok 1349 197: ok 1350 197: ok 1351 197: ok 1352 197: ok 1353 197: ok 1354 197: ok 1355 197: ok 1356 197: ok 1357 197: ok 1358 197: ok 1359 197: ok 1360 197: ok 1361 197: ok 1362 197: ok 1363 197: ok 1364 197: ok 1365 197: ok 1366 197: ok 1367 197: ok 1368 197: ok 1369 197: ok 1370 197: ok 1371 197: ok 1372 197: ok 1373 197: ok 1374 197: ok 1375 197: ok 1376 197: ok 1377 197: ok 1378 197: ok 1379 197: ok 1380 197: ok 1381 197: ok 1382 197: ok 1383 197: ok 1384 197: ok 1385 197: ok 1386 197: ok 1387 197: ok 1388 197: ok 1389 197: ok 1390 197: ok 1391 197: ok 1392 197: ok 1393 197: ok 1394 197: ok 1395 197: ok 1396 197: ok 1397 197: ok 1398 197: ok 1399 197: ok 1400 197: ok 1401 197: ok 1402 197: ok 1403 197: ok 1404 197: ok 1405 197: ok 1406 197: ok 1407 197: ok 1408 197: ok 1409 197: ok 1410 197: ok 1411 197: ok 1412 197: ok 1413 197: ok 1414 197: ok 1415 197: ok 1416 197: ok 1417 197: ok 1418 197: ok 1419 197: ok 1420 197: ok 1421 197: ok 1422 197: ok 1423 197: ok 1424 197: ok 1425 197: ok 1426 197: ok 1427 197: ok 1428 197: ok 1429 197: ok 1430 197: ok 1431 197: ok 1432 197: ok 1433 197: ok 1434 197: ok 1435 197: ok 1436 197: ok 1437 197: ok 1438 197: ok 1439 197: ok 1440 197: ok 1441 197: ok 1442 197: ok 1443 197: ok 1444 197: ok 1445 197: ok 1446 197: ok 1447 197: ok 1448 197: ok 1449 197: ok 1450 197: ok 1451 197: ok 1452 197: ok 1453 197: ok 1454 197: ok 1455 197: ok 1456 197: ok 1457 197: ok 1458 197: ok 1459 197: ok 1460 197: ok 1461 197: ok 1462 197: ok 1463 197: ok 1464 197: ok 1465 197: ok 1466 197: ok 1467 197: ok 1468 197: ok 1469 197: ok 1470 197: ok 1471 197: ok 1472 197: ok 1473 197: ok 1474 197: ok 1475 197: ok 1476 197: ok 1477 197: ok 1478 197: ok 1479 197: ok 1480 197: ok 1481 197: ok 1482 197: ok 1483 197: ok 1484 197: ok 1485 197: ok 1486 197: ok 1487 197: ok 1488 197: ok 1489 197: ok 1490 197: ok 1491 197: ok 1492 197: ok 1493 197: ok 1494 197: ok 1495 197: ok 1496 197: ok 1497 197: ok 1498 197: ok 1499 197: ok 1500 197: ok 1501 197: ok 1502 197: ok 1503 197: ok 1504 197: ok 1505 197: ok 1506 197: ok 1507 197: ok 1508 197: ok 1509 197: ok 1510 197: ok 1511 197: ok 1512 197: ok 1513 197: ok 1514 197: ok 1515 197: ok 1516 197: ok 1517 197: ok 1518 197: ok 1519 197: ok 1520 197: ok 1521 197: ok 1522 197: ok 1523 197: ok 1524 197: ok 1525 197: ok 1526 197: ok 1527 197: ok 1528 197: ok 1529 197: ok 1530 197: ok 1531 197: ok 1532 197: ok 1533 197: ok 1534 197: ok 1535 197: ok 1536 197: ok 1537 197: ok 1538 197: ok 1539 197: ok 1540 197: ok 1541 197: ok 1542 197: ok 1543 197: ok 1544 197: ok 1545 197: ok 1546 197: ok 1547 197: ok 1548 197: ok 1549 197: ok 1550 197: ok 1551 197: ok 1552 197: ok 1553 197: ok 1554 197: ok 1555 197: ok 1556 197: ok 1557 197: ok 1558 197: ok 1559 197: ok 1560 197: ok 1561 197: ok 1562 197: ok 1563 197: ok 1564 197: ok 1565 197: ok 1566 197: ok 1567 197: ok 1568 197: ok 1569 197: ok 1570 197: ok 1571 197: ok 1572 197: ok 1573 197: ok 1574 197: ok 1575 197: ok 1576 197: ok 1577 197: ok 1578 197: ok 1579 197: ok 1580 197: ok 1581 197: ok 1582 197: ok 1583 197: ok 1584 197: ok 1585 197: ok 1586 197: ok 1587 197: ok 1588 197: ok 1589 197: ok 1590 197: ok 1591 197: ok 1592 197: ok 1593 197: ok 1594 197: ok 1595 197: ok 1596 197: ok 1597 197: ok 1598 197: ok 1599 197: ok 1600 197: ok 1601 197: ok 1602 197: ok 1603 197: ok 1604 197: ok 1605 197: ok 1606 197: ok 1607 197: ok 1608 197: ok 1609 197: ok 1610 197: ok 1611 197: ok 1612 197: ok 1613 197: ok 1614 197: ok 1615 197: ok 1616 197: ok 1617 197: ok 1618 197: ok 1619 197: ok 1620 197: ok 1621 197: ok 1622 197: ok 1623 197: ok 1624 197: ok 1625 197: ok 1626 197: ok 1627 197: ok 1628 197: ok 1629 197: ok 1630 197: ok 1631 197: ok 1632 197: ok 1633 197: ok 1634 197: ok 1635 197: ok 1636 197: ok 1637 197: ok 1638 197: ok 1639 197: ok 1640 197: ok 1641 197: ok 1642 197: ok 1643 197: ok 1644 197: ok 1645 197: ok 1646 197: ok 1647 197: ok 1648 197: ok 1649 197: ok 1650 197: ok 1651 197: ok 1652 197: ok 1653 197: ok 1654 197: ok 1655 197: ok 1656 197: ok 1657 197: ok 1658 197: ok 1659 197: ok 1660 197: ok 1661 197: ok 1662 197: ok 1663 197: ok 1664 197: ok 1665 197: ok 1666 197: ok 1667 197: ok 1668 197: ok 1669 197: ok 1670 197: ok 1671 197: ok 1672 197: ok 1673 197: ok 1674 197: ok 1675 197: ok 1676 197: ok 1677 197: ok 1678 197: ok 1679 197: ok 1680 197: ok 1681 197: ok 1682 197: ok 1683 197: ok 1684 197: ok 1685 197: ok 1686 197: ok 1687 197: ok 1688 197: ok 1689 197: ok 1690 197: ok 1691 197: ok 1692 197: ok 1693 197: ok 1694 197: ok 1695 197: ok 1696 197: ok 1697 197: ok 1698 197: ok 1699 197: ok 1700 197: ok 1701 197: ok 1702 197: ok 1703 197: ok 1704 197: ok 1705 197: ok 1706 197: ok 1707 197: ok 1708 197: ok 1709 197: ok 1710 197: ok 1711 197: ok 1712 197: ok 1713 197: ok 1714 197: ok 1715 197: ok 1716 197: ok 1717 197: ok 1718 197: ok 1719 197: ok 1720 197: ok 1721 197: ok 1722 197: ok 1723 197: ok 1724 197: ok 1725 197: ok 1726 197: ok 1727 197: ok 1728 197: ok 1729 197: ok 1730 197: ok 1731 197: ok 1732 197: ok 1733 197: ok 1734 197: ok 1735 197: ok 1736 197: ok 1737 197: ok 1738 197: ok 1739 197: ok 1740 197: ok 1741 197: ok 1742 197: ok 1743 197: ok 1744 197: ok 1745 197: ok 1746 197: ok 1747 197: ok 1748 197: ok 1749 197: ok 1750 197: ok 1751 197: ok 1752 197: ok 1753 197: ok 1754 197: ok 1755 197: ok 1756 197: ok 1757 197: ok 1758 197: ok 1759 197: ok 1760 197: ok 1761 197: ok 1762 197: ok 1763 197: ok 1764 197: ok 1765 197: ok 1766 197: ok 1767 197: ok 1768 197: ok 1769 197: ok 1770 197: ok 1771 197: ok 1772 197: ok 1773 197: ok 1774 197: ok 1775 197: ok 1776 197: ok 1777 197: ok 1778 197: ok 1779 197: ok 1780 197: ok 1781 197: ok 1782 197: ok 1783 197: ok 1784 197: ok 1785 197: ok 1786 197: ok 1787 197: ok 1788 197: ok 1789 197: ok 1790 197: ok 1791 197: ok 1792 197: ok 1793 197: ok 1794 197: ok 1795 197: ok 1796 197: ok 1797 197: ok 1798 197: ok 1799 197: ok 1800 197: ok 1801 197: ok 1802 197: ok 1803 197: ok 1804 197: ok 1805 197: ok 1806 197: ok 1807 197: ok 1808 197: ok 1809 197: ok 1810 197: ok 1811 197: ok 1812 197: ok 1813 197: ok 1814 197: ok 1815 197: ok 1816 197: ok 1817 197: ok 1818 197: ok 1819 197: ok 1820 197: ok 1821 197: ok 1822 197: ok 1823 197: ok 1824 197: ok 1825 197: ok 1826 197: ok 1827 197: ok 1828 197: ok 1829 197: ok 1830 197: ok 1831 197: ok 1832 197: ok 1833 197: ok 1834 197: ok 1835 197: ok 1836 197: ok 1837 197: ok 1838 197: ok 1839 197: ok 1840 197: ok 1841 197: ok 1842 197: ok 1843 197: ok 1844 197: ok 1845 197: ok 1846 197: ok 1847 197: ok 1848 197: ok 1849 197: ok 1850 197: ok 1851 197: ok 1852 197: ok 1853 197: ok 1854 197: ok 1855 197: ok 1856 197: ok 1857 197: ok 1858 197: ok 1859 197: ok 1860 197: ok 1861 197: ok 1862 197: ok 1863 197: ok 1864 197: ok 1865 197: ok 1866 197: ok 1867 197: ok 1868 197: ok 1869 197: ok 1870 197: ok 1871 197: ok 1872 197: ok 1873 197: ok 1874 197: ok 1875 197: ok 1876 197: ok 1877 197: ok 1878 197: ok 1879 197: ok 1880 197: ok 1881 197: ok 1882 197: ok 1883 197: ok 1884 197: ok 1885 197: ok 1886 197: ok 1887 197: ok 1888 197: ok 1889 197: ok 1890 197: ok 1891 197: ok 1892 197: ok 1893 197: ok 1894 197: ok 1895 197: ok 1896 197: ok 1897 197: ok 1898 197: ok 1899 197: ok 1900 197: ok 1901 197: ok 1902 197: ok 1903 197: ok 1904 197: ok 1905 197: ok 1906 197: ok 1907 197: ok 1908 197: ok 1909 197: ok 1910 197: ok 1911 197: ok 1912 197: ok 1913 197: ok 1914 197: ok 1915 197: ok 1916 197: ok 1917 197: ok 1918 197: ok 1919 197: ok 1920 197: ok 1921 197: ok 1922 197: ok 1923 197: ok 1924 197: ok 1925 197: ok 1926 197: ok 1927 197: ok 1928 197: ok 1929 197: ok 1930 197: ok 1931 197: ok 1932 197: ok 1933 197: ok 1934 197: ok 1935 197: ok 1936 197: ok 1937 197: ok 1938 197: ok 1939 197: ok 1940 197: ok 1941 197: ok 1942 197: ok 1943 197: ok 1944 197: ok 1945 197: ok 1946 197: ok 1947 197: ok 1948 197: ok 1949 197: ok 1950 197: ok 1951 197: ok 1952 197: ok 1953 197: ok 1954 197: ok 1955 197: ok 1956 197: ok 1957 197: ok 1958 197: ok 1959 197: ok 1960 197: ok 1961 197: ok 1962 197: ok 1963 197: ok 1964 197: ok 1965 197: ok 1966 197: ok 1967 197: ok 1968 197: ok 1969 197: ok 1970 197: ok 1971 197: ok 1972 197: ok 1973 197: ok 1974 197: ok 1975 197: ok 1976 197: ok 1977 197: ok 1978 197: ok 1979 197: ok 1980 197: ok 1981 197: ok 1982 197: ok 1983 197: ok 1984 197: ok 1985 197: ok 1986 197: ok 1987 197: ok 1988 197: ok 1989 197: ok 1990 197: ok 1991 197: ok 1992 197: ok 1993 197: ok 1994 197: ok 1995 197: ok 1996 197: ok 1997 197: ok 1998 197: ok 1999 197: ok 2000 197: ok 2001 197: ok 2002 197: ok 2003 197: ok 2004 197: ok 2005 197: ok 2006 197: ok 2007 197: ok 2008 197: ok 2009 197: ok 2010 197: ok 2011 197: ok 2012 197: ok 2013 197: ok 2014 197: ok 2015 197: ok 2016 197: ok 2017 197: ok 2018 197: ok 2019 197: ok 2020 197: ok 2021 197: ok 2022 197: ok 2023 197: ok 2024 197: ok 2025 197: ok 2026 197: ok 2027 197: ok 2028 197: ok 2029 197: ok 2030 197: ok 2031 197: ok 2032 197: ok 2033 197: ok 2034 197: ok 2035 197: ok 2036 197: ok 2037 197: ok 2038 197: ok 2039 197: ok 2040 197: ok 2041 197: ok 2042 197: ok 2043 197: ok 2044 197: ok 2045 197: ok 2046 197: ok 2047 197: ok 2048 197: ok 2049 197: ok 2050 197: ok 2051 197: ok 2052 197: ok 2053 197: ok 2054 197: ok 2055 197: ok 2056 197: ok 2057 197: ok 2058 197: ok 2059 197: ok 2060 197: ok 2061 197: ok 2062 197: ok 2063 197: ok 2064 197: ok 2065 197: ok 2066 197: ok 2067 197: ok 2068 197: ok 2069 197: ok 2070 197: ok 2071 197: ok 2072 197: ok 2073 197: ok 2074 197: ok 2075 197: ok 2076 197: ok 2077 197: ok 2078 197: ok 2079 197: ok 2080 197: ok 2081 197: ok 2082 197: ok 2083 197: ok 2084 197: ok 2085 197: ok 2086 197: ok 2087 197: ok 2088 197: ok 2089 197: ok 2090 197: ok 2091 197: ok 2092 197: ok 2093 197: ok 2094 197: ok 2095 197: ok 2096 197: ok 2097 197: ok 2098 197: ok 2099 197: ok 2100 197: ok 2101 197: ok 2102 197: ok 2103 197: ok 2104 197: ok 2105 197: ok 2106 197: ok 2107 197: ok 2108 197: ok 2109 197: ok 2110 197: ok 2111 197: ok 2112 197: ok 2113 197: ok 2114 197: ok 2115 197: ok 2116 197: ok 2117 197: ok 2118 197: ok 2119 197: ok 2120 197: ok 2121 197: ok 2122 197: ok 2123 197: ok 2124 197: ok 2125 197: ok 2126 197: ok 2127 197: ok 2128 197: ok 2129 197: ok 2130 197: ok 2131 197: ok 2132 197: ok 2133 197: ok 2134 197: ok 2135 197: ok 2136 197: ok 2137 197: ok 2138 197: ok 2139 197: ok 2140 197: ok 2141 197: ok 2142 197: ok 2143 197: ok 2144 197: ok 2145 197: ok 2146 197: ok 2147 197: ok 2148 197: ok 2149 197: ok 2150 197: ok 2151 197: ok 2152 197: ok 2153 197: ok 2154 197: ok 2155 197: ok 2156 197: ok 2157 197: ok 2158 197: ok 2159 197: ok 2160 197: ok 2161 197: ok 2162 197: ok 2163 197: ok 2164 197: ok 2165 197: ok 2166 197: ok 2167 197: ok 2168 197: ok 2169 197: ok 2170 197: ok 2171 197: ok 2172 197: ok 2173 197: ok 2174 197: ok 2175 197: ok 2176 197: ok 2177 197: ok 2178 197: ok 2179 197: ok 2180 197: ok 2181 197: ok 2182 197: ok 2183 197: ok 2184 197: ok 2185 197: ok 2186 197: ok 2187 197: ok 2188 197: ok 2189 197: ok 2190 197: ok 2191 197: ok 2192 197: ok 2193 197: ok 2194 197: ok 2195 197: ok 2196 197: ok 2197 197: ok 2198 197: ok 2199 197: ok 2200 197: ok 2201 197: ok 2202 197: ok 2203 197: ok 2204 197: ok 2205 197: ok 2206 197: ok 2207 197: ok 2208 197: ok 2209 197: ok 2210 197: ok 2211 197: ok 2212 197: ok 2213 197: ok 2214 197: ok 2215 197: ok 2216 197: ok 2217 197: ok 2218 197: ok 2219 197: ok 2220 197: ok 2221 197: ok 2222 197: ok 2223 197: ok 2224 197: ok 2225 197: ok 2226 197: ok 2227 197: ok 2228 197: ok 2229 197: ok 2230 197: ok 2231 197: ok 2232 197: ok 2233 197: ok 2234 197: ok 2235 197: ok 2236 197: ok 2237 197: ok 2238 197: ok 2239 197: ok 2240 197: ok 2241 197: ok 2242 197: ok 2243 197: ok 2244 197: ok 2245 197: ok 2246 197: ok 2247 197: ok 2248 197: ok 2249 197: ok 2250 197: ok 2251 197: ok 2252 197: ok 2253 197: ok 2254 197: ok 2255 197: ok 2256 197: ok 2257 197: ok 2258 197: ok 2259 197: ok 2260 197: ok 2261 197: ok 2262 197: ok 2263 197: ok 2264 197: ok 2265 197: ok 2266 197: ok 2267 197: ok 2268 197: ok 2269 197: ok 2270 197: ok 2271 197: ok 2272 197: ok 2273 197: ok 2274 197: ok 2275 197: ok 2276 197: ok 2277 197: ok 2278 197: ok 2279 197: ok 2280 197: ok 2281 197: ok 2282 197: ok 2283 197: ok 2284 197: ok 2285 197: ok 2286 197: ok 2287 197: ok 2288 197: ok 2289 197: ok 2290 197: ok 2291 197: ok 2292 197: ok 2293 197: ok 2294 197: ok 2295 197: ok 2296 197: ok 2297 197: ok 2298 197: ok 2299 197: ok 2300 197: ok 2301 197: ok 2302 197: ok 2303 197: ok 2304 197: ok 2305 197: ok 2306 197: ok 2307 197: ok 2308 197: ok 2309 197: ok 2310 197: ok 2311 197: ok 2312 197: ok 2313 197: ok 2314 197: ok 2315 197: ok 2316 197: ok 2317 197: ok 2318 197: ok 2319 197: ok 2320 197: ok 2321 197: ok 2322 197: ok 2323 197: ok 2324 197: ok 2325 197: ok 2326 197: ok 2327 197: ok 2328 197: ok 2329 197: ok 2330 197: ok 2331 197: ok 2332 197: ok 2333 197: ok 2334 197: ok 2335 197: ok 2336 197: ok 2337 197: ok 2338 197: ok 2339 197: ok 2340 197: ok 2341 197: ok 2342 197: ok 2343 197: ok 2344 197: ok 2345 197: ok 2346 197: ok 2347 197: ok 2348 197: ok 2349 197: ok 2350 197: ok 2351 197: ok 2352 197: ok 2353 197: ok 2354 197: ok 2355 197: ok 2356 197: ok 2357 197: ok 2358 197: ok 2359 197: ok 2360 197: ok 2361 197: ok 2362 197: ok 2363 197: ok 2364 197: ok 2365 197: ok 2366 197: ok 2367 197: ok 2368 197: ok 2369 197: ok 2370 197: ok 2371 197: ok 2372 197: ok 2373 197: ok 2374 197: ok 2375 197: ok 2376 197: ok 2377 197: ok 2378 197: ok 2379 197: ok 2380 197: ok 2381 197: ok 2382 197: ok 2383 197: ok 2384 197: ok 2385 197: ok 2386 197: ok 2387 197: ok 2388 197: ok 2389 197: ok 2390 197: ok 2391 197: ok 2392 197: ok 2393 197: ok 2394 197: ok 2395 197: ok 2396 197: ok 2397 197: ok 2398 197: ok 2399 197: ok 2400 197: ok 2401 197: ok 2402 197: ok 2403 197: ok 2404 197: ok 2405 197: ok 2406 197: ok 2407 197: ok 2408 197: ok 2409 197: ok 2410 197: ok 2411 197: ok 2412 197: ok 2413 197: ok 2414 197: ok 2415 197: ok 2416 197: ok 2417 197: ok 2418 197: ok 2419 197: ok 2420 197: ok 2421 197: ok 2422 197: ok 2423 197: ok 2424 197: ok 2425 197: ok 2426 197: ok 2427 197: ok 2428 197: ok 2429 197: ok 2430 197: ok 2431 197: ok 2432 197: ok 2433 197: ok 2434 197: ok 2435 197: ok 2436 197: ok 2437 197: ok 2438 197: ok 2439 197: ok 2440 197: ok 2441 197: ok 2442 197: ok 2443 197: ok 2444 197: ok 2445 197: ok 2446 197: ok 2447 197: ok 2448 197: ok 2449 197: ok 2450 197: ok 2451 197: ok 2452 197: ok 2453 197: ok 2454 197: ok 2455 197: ok 2456 197: ok 2457 197: ok 2458 197: ok 2459 197: ok 2460 197: ok 2461 197: ok 2462 197: ok 2463 197: ok 2464 197: ok 2465 197: ok 2466 197: ok 2467 197: ok 2468 197: ok 2469 197: ok 2470 197: ok 2471 197: ok 2472 197: ok 2473 197: ok 2474 197: ok 2475 197: ok 2476 197: ok 2477 197: ok 2478 197: ok 2479 197: ok 2480 197: ok 2481 197: ok 2482 197: ok 2483 197: ok 2484 197: ok 2485 197: ok 2486 197: ok 2487 197: ok 2488 197: ok 2489 197: ok 2490 197: ok 2491 197: ok 2492 197: ok 2493 197: ok 2494 197: ok 2495 197: ok 2496 197: ok 2497 197: ok 2498 197: ok 2499 197: ok 2500 197: ok 2501 197: ok 2502 197: ok 2503 197: ok 2504 197: ok 2505 197: ok 2506 197: ok 2507 197: ok 2508 197: ok 2509 197: ok 2510 197: ok 2511 197: ok 2512 197: ok 2513 197: ok 2514 197: ok 2515 197: ok 2516 197: ok 2517 197: ok 2518 197: ok 2519 197: ok 2520 197: ok 2521 197: ok 2522 197: ok 2523 197: ok 2524 197: ok 2525 197: ok 2526 197: ok 2527 197: ok 2528 197: ok 2529 197: ok 2530 197: ok 2531 197: ok 2532 197: ok 2533 197: ok 2534 197: ok 2535 197: ok 2536 197: ok 2537 197: ok 2538 197: ok 2539 197: ok 2540 197: ok 2541 197: ok 2542 197: ok 2543 197: ok 2544 197: ok 2545 197: ok 2546 197: ok 2547 197: ok 2548 197: ok 2549 197: ok 2550 197: ok 2551 197: ok 2552 197: ok 2553 197: ok 2554 197: ok 2555 197: ok 2556 197: ok 2557 197: ok 2558 197: ok 2559 197: ok 2560 197: ok 2561 197: ok 2562 197: ok 2563 197: ok 2564 197: ok 2565 197: ok 2566 197: ok 2567 197: ok 2568 197: ok 2569 197: ok 2570 197: ok 2571 197: ok 2572 197: ok 2573 197: ok 2574 197: ok 2575 197: ok 2576 197: ok 2577 197: ok 2578 197: ok 2579 197: ok 2580 197: ok 2581 197: ok 2582 197: ok 2583 197: ok 2584 197: ok 2585 197: ok 2586 197: ok 2587 197: ok 2588 197: ok 2589 197: ok 2590 197: ok 2591 197: ok 2592 197: ok 2593 197: ok 2594 197: ok 2595 197: ok 2596 197: ok 2597 197: ok 2598 197: ok 2599 197: ok 2600 197: ok 2601 197: ok 2602 197: ok 2603 197: ok 2604 197: ok 2605 197: ok 2606 197: ok 2607 197: ok 2608 197: ok 2609 197: ok 2610 197: ok 2611 197: ok 2612 197: ok 2613 197: ok 2614 197: ok 2615 197: ok 2616 197: ok 2617 197: ok 2618 197: ok 2619 197: ok 2620 197: ok 2621 197: ok 2622 197: ok 2623 197: ok 2624 197: ok 2625 197: ok 2626 197: ok 2627 197: ok 2628 197: ok 2629 197: ok 2630 197: ok 2631 197: ok 2632 197: ok 2633 197: ok 2634 197: ok 2635 197: ok 2636 197: ok 2637 197: ok 2638 197: ok 2639 197: ok 2640 197: ok 2641 197: ok 2642 197: ok 2643 197: ok 2644 197: ok 2645 197: ok 2646 197: ok 2647 197: ok 2648 197: ok 2649 197: ok 2650 197: ok 2651 197: ok 2652 197: ok 2653 197: ok 2654 197: ok 2655 197: ok 2656 197: ok 2657 197: ok 2658 197: ok 2659 197: ok 2660 197: ok 2661 197: ok 2662 197: ok 2663 197: ok 2664 197: ok 2665 197: ok 2666 197: ok 2667 197: ok 2668 197: ok 2669 197: ok 2670 197: ok 2671 197: ok 2672 197: ok 2673 197: ok 2674 197: ok 2675 197: ok 2676 197: ok 2677 197: ok 2678 197: ok 2679 197: ok 2680 197: ok 2681 197: ok 2682 197: ok 2683 197: ok 2684 197: ok 2685 197: ok 2686 197: ok 2687 197: ok 2688 197: ok 2689 197: ok 2690 197: ok 2691 197: ok 2692 197: ok 2693 197: ok 2694 197: ok 2695 197: ok 2696 197: ok 2697 197: ok 2698 197: ok 2699 197: ok 2700 197: ok 2701 197: ok 2702 197: ok 2703 197: ok 2704 197: ok 2705 197: ok 2706 197: ok 2707 197: ok 2708 197: ok 2709 197: ok 2710 197: ok 2711 197: ok 2712 197: ok 2713 197: ok 2714 197: ok 2715 197: ok 2716 197: ok 2717 197: ok 2718 197: ok 2719 197: ok 2720 197: ok 2721 197: ok 2722 197: ok 2723 197: ok 2724 197: ok 2725 197: ok 2726 197: ok 2727 197: ok 2728 197: ok 2729 197: ok 2730 197: ok 2731 197: ok 2732 197: ok 2733 197: ok 2734 197: ok 2735 197: ok 2736 197: ok 2737 197: ok 2738 197: ok 2739 197: ok 2740 197: ok 2741 197: ok 2742 197: ok 2743 197: ok 2744 197: ok 2745 197: ok 2746 197: ok 2747 197: ok 2748 197: ok 2749 197: ok 2750 197: ok 2751 197: ok 2752 197: ok 2753 197: ok 2754 197: ok 2755 197: ok 2756 197: ok 2757 197: ok 2758 197: ok 2759 197: ok 2760 197: ok 2761 197: ok 2762 197: ok 2763 197: ok 2764 197: ok 2765 197: ok 2766 197: ok 2767 197: ok 2768 197: ok 2769 197: ok 2770 197: ok 2771 197: ok 2772 197: ok 2773 197: ok 2774 197: ok 2775 197: ok 2776 197: ok 2777 197: ok 2778 197: ok 2779 197: ok 2780 197: ok 2781 197: ok 2782 197: ok 2783 197: ok 2784 197: ok 2785 197: ok 2786 197: ok 2787 197: ok 2788 197: ok 2789 197: ok 2790 197: ok 2791 197: ok 2792 197: ok 2793 197: ok 2794 197: ok 2795 197: ok 2796 197: ok 2797 197: ok 2798 197: ok 2799 197: ok 2800 197: ok 2801 197: ok 2802 197: ok 2803 197: ok 2804 197: ok 2805 197: ok 2806 197: ok 2807 197: ok 2808 197: ok 2809 197: ok 2810 197: ok 2811 197: ok 2812 197: ok 2813 197: ok 2814 197: ok 2815 197: ok 2816 197: ok 2817 197: ok 2818 197: ok 2819 197: ok 2820 197: ok 2821 197: ok 2822 197: ok 2823 197: ok 2824 197: ok 2825 197: ok 2826 197: ok 2827 197: ok 2828 197: ok 2829 197: ok 2830 197: ok 2831 197: ok 2832 197: ok 2833 197: ok 2834 197: ok 2835 197: ok 2836 197: ok 2837 197: ok 2838 197: ok 2839 197: ok 2840 197: ok 2841 197: ok 2842 197: ok 2843 197: ok 2844 197: ok 2845 197: ok 2846 197: ok 2847 197: ok 2848 197: ok 2849 197: ok 2850 197: ok 2851 197: ok 2852 197: ok 2853 197: ok 2854 197: ok 2855 197: ok 2856 197: ok 2857 197: ok 2858 197: ok 2859 197: ok 2860 197: ok 2861 197: ok 2862 197: ok 2863 197: ok 2864 197: ok 2865 197: ok 2866 197: ok 2867 197: ok 2868 197: ok 2869 197: ok 2870 197: ok 2871 197: ok 2872 197: ok 2873 197: ok 2874 197: ok 2875 197: ok 2876 197: ok 2877 197: ok 2878 197: ok 2879 197: ok 2880 197: ok 2881 197: ok 2882 197: ok 2883 197: ok 2884 197: ok 2885 197: ok 2886 197: ok 2887 197: ok 2888 197: ok 2889 197: ok 2890 197: ok 2891 197: ok 2892 197: ok 2893 197: ok 2894 197: ok 2895 197: ok 2896 197: ok 2897 197: ok 2898 197: ok 2899 197: ok 2900 197: ok 2901 197: ok 2902 197: ok 2903 197: ok 2904 197: ok 2905 197: ok 2906 197: ok 2907 197: ok 2908 197: ok 2909 197: ok 2910 197: ok 2911 197: ok 2912 197: ok 2913 197: ok 2914 197: ok 2915 197: ok 2916 197: ok 2917 197: ok 2918 197: ok 2919 197: ok 2920 197: ok 2921 197: ok 2922 197: ok 2923 197: ok 2924 197: ok 2925 197: ok 2926 197: ok 2927 197: ok 2928 197: ok 2929 197: ok 2930 197: ok 2931 197: ok 2932 197: ok 2933 197: ok 2934 197: ok 2935 197: ok 2936 197: ok 2937 197: ok 2938 197: ok 2939 197: ok 2940 197: ok 2941 197: ok 2942 197: ok 2943 197: ok 2944 197: ok 2945 197: ok 2946 197: ok 2947 197: ok 2948 197: ok 2949 197: ok 2950 197: ok 2951 197: ok 2952 197: ok 2953 197: ok 2954 197: ok 2955 197: ok 2956 197: ok 2957 197: ok 2958 197: ok 2959 197: ok 2960 197: ok 2961 197: ok 2962 197: ok 2963 197: ok 2964 197: ok 2965 197: ok 2966 197: ok 2967 197: ok 2968 197: ok 2969 197: ok 2970 197: ok 2971 197: ok 2972 197: ok 2973 197: ok 2974 197: ok 2975 197: ok 2976 197: ok 2977 197: ok 2978 197: ok 2979 197: ok 2980 197: ok 2981 197: ok 2982 197: ok 2983 197: ok 2984 197: ok 2985 197: ok 2986 197: ok 2987 197: ok 2988 197: ok 2989 197: ok 2990 197: ok 2991 197: ok 2992 197: ok 2993 197: ok 2994 197: ok 2995 197: ok 2996 197: ok 2997 197: ok 2998 197: ok 2999 197: ok 3000 197: ok 3001 197: ok 3002 197: ok 3003 197: ok 3004 197: ok 3005 197: ok 3006 197: ok 3007 197: ok 3008 197: ok 3009 197: ok 3010 197: ok 3011 197: ok 3012 197: ok 3013 197: ok 3014 197: ok 3015 197: ok 3016 197: ok 3017 197: ok 3018 197: ok 3019 197: ok 3020 197: ok 3021 197: ok 3022 197: ok 3023 197: ok 3024 197: ok 3025 197: ok 3026 197: ok 3027 197: ok 3028 197: ok 3029 197: ok 3030 197: ok 3031 197: ok 3032 197: ok 3033 197: ok 3034 197: ok 3035 197: ok 3036 197: ok 3037 197: ok 3038 197: ok 3039 197: ok 3040 197: ok 3041 197: ok 3042 197: ok 3043 197: ok 3044 197: ok 3045 197: ok 3046 197: ok 3047 197: ok 3048 197: ok 3049 197: ok 3050 197: ok 3051 197: ok 3052 197: ok 3053 197: ok 3054 197: ok 3055 197: ok 3056 197: ok 3057 197: ok 3058 197: ok 3059 197: ok 3060 197: ok 3061 197: ok 3062 197: ok 3063 197: ok 3064 197: ok 3065 197: ok 3066 197: ok 3067 197: ok 3068 197: ok 3069 197: ok 3070 197: ok 3071 197: ok 3072 197: ok 3073 197: ok 3074 197: ok 3075 197: ok 3076 197: ok 3077 197: ok 3078 197: ok 3079 197: ok 3080 197: ok 3081 197: ok 3082 197: ok 3083 197: ok 3084 197: ok 3085 197: ok 3086 197: ok 3087 197: ok 3088 197: ok 3089 197: ok 3090 197: ok 3091 197: ok 3092 197: ok 3093 197: ok 3094 197: ok 3095 197: ok 3096 197: ok 3097 197: ok 3098 197: ok 3099 197: ok 3100 197: ok 3101 197: ok 3102 197: ok 3103 197: ok 3104 197: ok 3105 197: ok 3106 197: ok 3107 197: ok 3108 197: ok 3109 197: ok 3110 197: ok 3111 197: ok 3112 197: ok 3113 197: ok 3114 197: ok 3115 197: ok 3116 197: ok 3117 197: ok 3118 197: ok 3119 197: ok 3120 197: ok 3121 197: ok 3122 197: ok 3123 197: ok 3124 197: ok 3125 197: ok 3126 197: ok 3127 197: ok 3128 197: ok 3129 197: ok 3130 197: ok 3131 197: ok 3132 197: ok 3133 197: ok 3134 197: ok 3135 197: ok 3136 197: ok 3137 197: ok 3138 197: ok 3139 197: ok 3140 197: ok 3141 197: ok 3142 197: ok 3143 197: ok 3144 197: ok 3145 197: ok 3146 197: ok 3147 197: ok 3148 197: ok 3149 197: ok 3150 197: ok 3151 197: ok 3152 197: ok 3153 197: ok 3154 197: ok 3155 197: ok 3156 197: ok 3157 197: ok 3158 197: ok 3159 197: ok 3160 197: ok 3161 197: ok 3162 197: ok 3163 197: ok 3164 197: ok 3165 197: ok 3166 197: ok 3167 197: ok 3168 197: ok 3169 197: ok 3170 197: ok 3171 197: ok 3172 197: ok 3173 197: ok 3174 197: ok 3175 197: ok 3176 197: ok 3177 197: ok 3178 197: ok 3179 197: ok 3180 197: ok 3181 197: ok 3182 197: ok 3183 197: ok 3184 197: ok 3185 197: ok 3186 197: ok 3187 197: ok 3188 197: ok 3189 197: ok 3190 197: ok 3191 197: ok 3192 197: ok 3193 197: ok 3194 197: ok 3195 197: ok 3196 197: ok 3197 197: ok 3198 197: ok 3199 197: ok 3200 197: ok 3201 197: ok 3202 197: ok 3203 197: ok 3204 197: ok 3205 197: ok 3206 197: ok 3207 197: ok 3208 197: ok 3209 197: ok 3210 197: ok 3211 197: ok 3212 197: ok 3213 197: ok 3214 197: ok 3215 197: ok 3216 197: ok 3217 197: ok 3218 197: ok 3219 197: ok 3220 197: ok 3221 197: ok 3222 197: ok 3223 197: ok 3224 197: ok 3225 197: ok 3226 197: ok 3227 197: ok 3228 197: ok 3229 197: ok 3230 197: ok 3231 197: ok 3232 197: ok 3233 197: ok 3234 197: ok 3235 197: ok 3236 197: ok 3237 197: ok 3238 197: ok 3239 197: ok 3240 197: ok 3241 197: ok 3242 197: ok 3243 197: ok 3244 197: ok 3245 197: ok 3246 197: ok 3247 197: ok 3248 197: ok 3249 197: ok 3250 197: ok 3251 197: ok 3252 197: ok 3253 197: ok 3254 197: ok 3255 197: ok 3256 197: ok 3257 197: ok 3258 197: ok 3259 197: ok 3260 197: ok 3261 197: ok 3262 197: ok 3263 197: ok 3264 197: ok 3265 197: ok 3266 197: ok 3267 197: ok 3268 197: ok 3269 197: ok 3270 197: ok 3271 197: ok 3272 197: ok 3273 197: ok 3274 197: ok 3275 197: ok 3276 197: ok 3277 197: ok 3278 197: ok 3279 197: ok 3280 197: ok 3281 197: ok 3282 197: ok 3283 197: ok 3284 197: ok 3285 197: ok 3286 197: ok 3287 197: ok 3288 197: ok 3289 197: ok 3290 197: ok 3291 197: ok 3292 197: ok 3293 197: ok 3294 197: ok 3295 197: ok 3296 197: ok 3297 197: ok 3298 197: ok 3299 197: ok 3300 197: ok 3301 197: ok 3302 197: ok 3303 197: ok 3304 197: ok 3305 197: ok 3306 197: ok 3307 197: ok 3308 197: ok 3309 197: ok 3310 197: ok 3311 197: ok 3312 197: ok 3313 197: ok 3314 197: ok 3315 197: ok 3316 197: ok 3317 197: ok 3318 197: ok 3319 197: ok 3320 197: ok 3321 197: ok 3322 197: ok 3323 197: ok 3324 197: ok 3325 197: ok 3326 197: ok 3327 197: ok 3328 197: ok 3329 197: ok 3330 197: ok 3331 197: ok 3332 197: ok 3333 197: ok 3334 197: ok 3335 197: ok 3336 197: ok 3337 197: ok 3338 197: ok 3339 197: ok 3340 197: ok 3341 197: ok 3342 197: ok 3343 197: ok 3344 197: ok 3345 197: ok 3346 197: ok 3347 197: ok 3348 197: ok 3349 197: ok 3350 197: ok 3351 197: ok 3352 197: ok 3353 197: ok 3354 197: ok 3355 197: ok 3356 197: ok 3357 197: ok 3358 197: ok 3359 197: ok 3360 197: ok 3361 197: ok 3362 197: ok 3363 197: ok 3364 197: ok 3365 197: ok 3366 197: ok 3367 197: ok 3368 197: ok 3369 197: ok 3370 197: ok 3371 197: ok 3372 197: ok 3373 197: ok 3374 197: ok 3375 197: ok 3376 197: ok 3377 197: ok 3378 197: ok 3379 197: ok 3380 197: ok 3381 197: ok 3382 197: ok 3383 197: ok 3384 197: ok 3385 197: ok 3386 197: ok 3387 197: ok 3388 197: ok 3389 197: ok 3390 197: ok 3391 197: ok 3392 197: ok 3393 197: ok 3394 197: ok 3395 197: ok 3396 197: ok 3397 197: ok 3398 197: ok 3399 197: ok 3400 197: ok 3401 197: ok 3402 197: ok 3403 197: ok 3404 197: ok 3405 197: ok 3406 197: ok 3407 197: ok 3408 197: ok 3409 197: ok 3410 197: ok 3411 197: ok 3412 197: ok 3413 197: ok 3414 197: ok 3415 197: ok 3416 197: ok 3417 197: ok 3418 197: ok 3419 197: ok 3420 197: ok 3421 197: ok 3422 197: ok 3423 197: ok 3424 197: ok 3425 197: ok 3426 197: ok 3427 197: ok 3428 197: ok 3429 197: ok 3430 197: ok 3431 197: ok 3432 197: ok 3433 197: ok 3434 197: ok 3435 197: ok 3436 197: ok 3437 197: ok 3438 197: ok 3439 197: ok 3440 197: ok 3441 197: ok 3442 197: ok 3443 197: ok 3444 197: ok 3445 197: ok 3446 197: ok 3447 197: ok 3448 197: ok 3449 197: ok 3450 197: ok 3451 197: ok 3452 197: ok 3453 197: ok 3454 197: ok 3455 197: ok 3456 197: ok 3457 197: ok 3458 197: ok 3459 197: ok 3460 197: ok 3461 197: ok 3462 197: ok 3463 197: ok 3464 197: ok 3465 197: ok 3466 197: ok 3467 197: ok 3468 197: ok 3469 197: ok 3470 197: ok 3471 197: ok 3472 197: ok 3473 197: ok 3474 197: ok 3475 197: ok 3476 197: ok 3477 197: ok 3478 197: ok 3479 197: ok 3480 197: ok 3481 197: ok 3482 197: ok 3483 197: ok 3484 197: ok 3485 197: ok 3486 197: ok 3487 197: ok 3488 197: ok 3489 197: ok 3490 197: ok 3491 197: ok 3492 197: ok 3493 197: ok 3494 197: ok 3495 197: ok 3496 197: ok 3497 197: ok 3498 197: ok 3499 197: ok 3500 197: ok 3501 197: ok 3502 197: ok 3503 197: ok 3504 197: ok 3505 197: ok 3506 197: ok 3507 197: ok 3508 197: ok 3509 197: ok 3510 197: ok 3511 197: ok 3512 197: ok 3513 197: ok 3514 197: ok 3515 197: ok 3516 197: ok 3517 197: ok 3518 197: ok 3519 197: ok 3520 197: ok 3521 197: ok 3522 197: ok 3523 197: ok 3524 197: ok 3525 197: ok 3526 197: ok 3527 197: ok 3528 197: ok 3529 197: ok 3530 197: ok 3531 197: ok 3532 197: ok 3533 197: ok 3534 197: ok 3535 197: ok 3536 197: ok 3537 197: ok 3538 197: ok 3539 197: ok 3540 197: ok 3541 197: ok 3542 197: ok 3543 197: ok 3544 197: ok 3545 197: ok 3546 197: ok 3547 197: ok 3548 197: ok 3549 197: ok 3550 197: ok 3551 197: ok 3552 197: ok 3553 197: ok 3554 197: ok 3555 197: ok 3556 197: ok 3557 197: ok 3558 197: ok 3559 197: ok 3560 197: ok 3561 197: ok 3562 197: ok 3563 197: ok 3564 197: ok 3565 197: ok 3566 197: ok 3567 197: ok 3568 197: ok 3569 197: ok 3570 197: ok 3571 197: ok 3572 197: ok 3573 197: ok 3574 197: ok 3575 197: ok 3576 197: ok 3577 197: ok 3578 197: ok 3579 197: ok 3580 197: ok 3581 197: ok 3582 197: ok 3583 197: ok 3584 197: ok 3585 197: ok 3586 197: ok 3587 197: ok 3588 197: ok 3589 197: ok 3590 197: ok 3591 197: ok 3592 197: ok 3593 197: ok 3594 197: ok 3595 197: ok 3596 197: ok 3597 197: ok 3598 197: ok 3599 197: ok 3600 197: ok 3601 197: ok 3602 197: ok 3603 197: ok 3604 197: ok 3605 197: ok 3606 197: ok 3607 197: ok 3608 197: ok 3609 197: ok 3610 197: ok 3611 197: ok 3612 197: ok 3613 197: ok 3614 197: ok 3615 197: ok 3616 197: ok 3617 197: ok 3618 197: ok 3619 197: ok 3620 197: ok 3621 197: ok 3622 197: ok 3623 197: ok 3624 197: ok 3625 197: ok 3626 197: ok 3627 197: ok 3628 197: ok 3629 197: ok 3630 197: ok 3631 197: ok 3632 197: ok 3633 197: ok 3634 197: ok 3635 197: ok 3636 197: ok 3637 197: ok 3638 197: ok 3639 197: ok 3640 197: ok 3641 197: ok 3642 197: ok 3643 197: ok 3644 197: ok 3645 197: ok 3646 197: ok 3647 197: ok 3648 197: ok 3649 197: ok 3650 197: ok 3651 197: ok 3652 197: ok 3653 197: ok 3654 197: ok 3655 197: ok 3656 197: ok 3657 197: ok 3658 197: ok 3659 197: ok 3660 197: ok 3661 197: ok 3662 197: ok 3663 197: ok 3664 197: ok 3665 197: ok 3666 197: ok 3667 197: ok 3668 197: ok 3669 197: ok 3670 197: ok 3671 197: ok 3672 197: ok 3673 197: ok 3674 197: ok 3675 197: ok 3676 197: ok 3677 197: ok 3678 197: ok 3679 197: ok 3680 197: ok 3681 197: ok 3682 197: ok 3683 197: ok 3684 197: ok 3685 197: ok 3686 197: ok 3687 197: ok 3688 197: ok 3689 197: ok 3690 197: ok 3691 197: ok 3692 197: ok 3693 197: ok 3694 197: ok 3695 197: ok 3696 197: ok 3697 197: ok 3698 197: ok 3699 197: ok 3700 197: ok 3701 197: ok 3702 197: ok 3703 197: ok 3704 197: ok 3705 197: ok 3706 197: ok 3707 197: ok 3708 197: ok 3709 197: ok 3710 197: ok 3711 197: ok 3712 197: ok 3713 197: ok 3714 197: ok 3715 197: ok 3716 197: ok 3717 197: ok 3718 197: ok 3719 197: ok 3720 197: ok 3721 197: ok 3722 197: ok 3723 197: ok 3724 197: ok 3725 197: ok 3726 197: ok 3727 197: ok 3728 197: ok 3729 197: ok 3730 197: ok 3731 197: ok 3732 197: ok 3733 197: ok 3734 197: ok 3735 197: ok 3736 197: ok 3737 197: ok 3738 197: ok 3739 197: ok 3740 197: ok 3741 197: ok 3742 197: ok 3743 197: ok 3744 197: ok 3745 197: ok 3746 197: ok 3747 197: ok 3748 197: ok 3749 197: ok 3750 197: ok 3751 197: ok 3752 197: ok 3753 197: ok 3754 197: ok 3755 197: ok 3756 197: ok 3757 197: ok 3758 197: ok 3759 197: ok 3760 197: ok 3761 197: ok 3762 197: ok 3763 197: ok 3764 197: ok 3765 197: ok 3766 197: ok 3767 197: ok 3768 197: ok 3769 197: ok 3770 197: ok 3771 197: ok 3772 197: ok 3773 197: ok 3774 197: ok 3775 197: ok 3776 197: ok 3777 197: ok 3778 197: ok 3779 197: ok 3780 197: ok 3781 197: ok 3782 197: ok 3783 197: ok 3784 197: ok 3785 197: ok 3786 197: ok 3787 197: ok 3788 197: ok 3789 197: ok 3790 197: ok 3791 197: ok 3792 197: ok 3793 197: ok 3794 197: ok 3795 197: ok 3796 197: ok 3797 197: ok 3798 197: ok 3799 197: ok 3800 197: ok 3801 197: ok 3802 197: ok 3803 197: ok 3804 197: ok 3805 197: ok 3806 197: ok 3807 197: ok 3808 197: ok 3809 197: ok 3810 197: ok 3811 197: ok 3812 197: ok 3813 197: ok 3814 197: ok 3815 197: ok 3816 197: ok 3817 197: ok 3818 197: ok 3819 197: ok 3820 197: ok 3821 197: ok 3822 197: ok 3823 197: ok 3824 197: ok 3825 197: ok 3826 197: ok 3827 197: ok 3828 197: ok 3829 197: ok 3830 197: ok 3831 197: ok 3832 197: ok 3833 197: ok 3834 197: ok 3835 197: ok 3836 197: ok 3837 197: ok 3838 197: ok 3839 197: ok 3840 197: ok 3841 197: ok 3842 197: ok 3843 197: ok 3844 197: ok 3845 197: ok 3846 197: ok 3847 197: ok 3848 197: ok 3849 197: ok 3850 197: ok 3851 197: ok 3852 197: ok 3853 197: ok 3854 197: ok 3855 197: ok 3856 197: ok 3857 197: ok 3858 197: ok 3859 197: ok 3860 197: ok 3861 197: ok 3862 197: ok 3863 197: ok 3864 197: ok 3865 197: ok 3866 197: ok 3867 197: ok 3868 197: ok 3869 197: ok 3870 197: ok 3871 197: ok 3872 197: ok 3873 197: ok 3874 197: ok 3875 197: ok 3876 197: ok 3877 197: ok 3878 197: ok 3879 197: ok 3880 197: ok 3881 197: ok 3882 197: ok 3883 197: ok 3884 197: ok 3885 197: ok 3886 197: ok 3887 197: ok 3888 197: ok 3889 197: ok 3890 197: ok 3891 197: ok 3892 197: ok 3893 197: ok 3894 197: ok 3895 197: ok 3896 197: ok 3897 197: ok 3898 197: ok 3899 197: ok 3900 197: ok 3901 197: ok 3902 197: ok 3903 197: ok 3904 197: ok 3905 197: ok 3906 197: ok 3907 197: ok 3908 197: ok 3909 197: ok 3910 197: ok 3911 197: ok 3912 197: ok 3913 197: ok 3914 197: ok 3915 197: ok 3916 197: ok 3917 197: ok 3918 197: ok 3919 197: ok 3920 197: ok 3921 197: ok 3922 197: ok 3923 197: ok 3924 197: ok 3925 197: ok 3926 197: ok 3927 197: ok 3928 197: ok 3929 197: ok 3930 197: ok 3931 197: ok 3932 197: ok 3933 197: ok 3934 197: ok 3935 197: ok 3936 197: ok 3937 197: ok 3938 197: ok 3939 197: ok 3940 197: ok 3941 197: ok 3942 197: ok 3943 197: ok 3944 197: ok 3945 197: ok 3946 197: ok 3947 197: ok 3948 197: ok 3949 197: ok 3950 197: ok 3951 197: ok 3952 197: ok 3953 197: ok 3954 197: ok 3955 197: ok 3956 197: ok 3957 197: ok 3958 197: ok 3959 197: ok 3960 197: ok 3961 197: ok 3962 197: ok 3963 197: ok 3964 197: ok 3965 197: ok 3966 197: ok 3967 197: ok 3968 197: ok 3969 197: ok 3970 197: ok 3971 197: ok 3972 197: ok 3973 197: ok 3974 197: ok 3975 197: ok 3976 197: ok 3977 197: ok 3978 197: ok 3979 197: ok 3980 197: ok 3981 197: ok 3982 197: ok 3983 197: ok 3984 197: ok 3985 197: ok 3986 197: ok 3987 197: ok 3988 197: ok 3989 197: ok 3990 197: ok 3991 197: ok 3992 197: ok 3993 197: ok 3994 197: ok 3995 197: ok 3996 197: ok 3997 197: ok 3998 197: ok 3999 197: ok 4000 197: ok 4001 197: ok 4002 197: ok 4003 197: ok 4004 197: ok 4005 197: ok 4006 197: ok 4007 197: ok 4008 197: ok 4009 197: ok 4010 197: ok 4011 197: ok 4012 197: ok 4013 197: ok 4014 197: ok 4015 197: ok 4016 197: ok 4017 197: ok 4018 197: ok 4019 197: ok 4020 197: ok 4021 197: ok 4022 197: ok 4023 197: ok 4024 197: ok 4025 197: ok 4026 197: ok 4027 197: ok 4028 197: ok 4029 197: ok 4030 197: ok 4031 197: ok 4032 197: ok 4033 197: ok 4034 197: ok 4035 197: ok 4036 197: ok 4037 197: ok 4038 197: ok 4039 197: ok 4040 197: ok 4041 197: ok 4042 197: ok 4043 197: ok 4044 197: ok 4045 197: ok 4046 197: ok 4047 197: ok 4048 197: ok 4049 197: ok 4050 197: ok 4051 197: ok 4052 197: ok 4053 197: ok 4054 197: ok 4055 197: ok 4056 197: ok 4057 197: ok 4058 197: ok 4059 197: ok 4060 197: ok 4061 197: ok 4062 197: ok 4063 197: ok 4064 197: ok 4065 197: ok 4066 197: ok 4067 197: ok 4068 197: ok 4069 197: ok 4070 197: ok 4071 197: ok 4072 197: ok 4073 197: ok 4074 197: ok 4075 197: ok 4076 197: ok 4077 197: ok 4078 197: ok 4079 197: ok 4080 197: ok 4081 197: ok 4082 197: ok 4083 197: ok 4084 197: ok 4085 197: ok 4086 197: ok 4087 197: ok 4088 197: ok 4089 197: ok 4090 197: ok 4091 197: ok 4092 197: ok 4093 197: ok 4094 197: ok 4095 197: ok 4096 197: ok 4097 197: ok 4098 197: ok 4099 197: ok 4100 197: ok 4101 197: ok 4102 197: ok 4103 197: ok 4104 197: ok 4105 197: ok 4106 197: ok 4107 197: ok 4108 197: ok 4109 197: ok 4110 197: ok 4111 197: ok 4112 197: ok 4113 197: ok 4114 197: ok 4115 197: ok 4116 197: ok 4117 197: ok 4118 197: ok 4119 197: ok 4120 197: ok 4121 197: ok 4122 197: ok 4123 197: ok 4124 197: ok 4125 197: ok 4126 197: ok 4127 197: ok 4128 197: ok 4129 197: ok 4130 197: ok 4131 197: ok 4132 197: ok 4133 197: ok 4134 197: ok 4135 197: ok 4136 197: ok 4137 197: ok 4138 197: ok 4139 197: ok 4140 197: ok 4141 197: ok 4142 197: ok 4143 197: ok 4144 197: ok 4145 197: ok 4146 197: ok 4147 197: ok 4148 197: ok 4149 197: ok 4150 197: ok 4151 197: ok 4152 197: ok 4153 197: ok 4154 197: ok 4155 197: ok 4156 197: ok 4157 197: ok 4158 197: ok 4159 197: ok 4160 197: ok 4161 197: ok 4162 197: ok 4163 197: ok 4164 197: ok 4165 197: ok 4166 197: ok 4167 197: ok 4168 197: ok 4169 197: ok 4170 197: ok 4171 197: ok 4172 197: ok 4173 197: ok 4174 197: ok 4175 197: ok 4176 197: ok 4177 197: ok 4178 197: ok 4179 197: ok 4180 197: ok 4181 197: ok 4182 197: ok 4183 197: ok 4184 197: ok 4185 197: ok 4186 197: ok 4187 197: ok 4188 197: ok 4189 197: ok 4190 197: ok 4191 197: ok 4192 197: ok 4193 197: ok 4194 197: ok 4195 197: ok 4196 197: ok 4197 197: ok 4198 197: ok 4199 197: ok 4200 197: ok 4201 197: ok 4202 197: ok 4203 197: ok 4204 197: ok 4205 197: ok 4206 197: ok 4207 197: ok 4208 197: ok 4209 197: ok 4210 197: ok 4211 197: ok 4212 197: ok 4213 197: ok 4214 197: ok 4215 197: ok 4216 197: ok 4217 197: ok 4218 197: ok 4219 197: ok 4220 197: ok 4221 197: ok 4222 197: ok 4223 197: ok 4224 197: ok 4225 197: ok 4226 197: ok 4227 197: ok 4228 197: ok 4229 197: ok 4230 197: ok 4231 197: ok 4232 197: ok 4233 197: ok 4234 197: ok 4235 197: ok 4236 197: ok 4237 197: ok 4238 197: ok 4239 197: ok 4240 197: ok 4241 197: ok 4242 197: ok 4243 197: ok 4244 197: ok 4245 197: ok 4246 197: ok 4247 197: ok 4248 197: ok 4249 197: ok 4250 197: ok 4251 197: ok 4252 197: ok 4253 197: ok 4254 197: ok 4255 197: ok 4256 197: ok 4257 197: ok 4258 197: ok 4259 197: ok 4260 197: ok 4261 197: ok 4262 197: ok 4263 197: ok 4264 197: ok 4265 197: ok 4266 197: ok 4267 197: ok 4268 197: ok 4269 197: ok 4270 197: ok 4271 197: ok 4272 197: ok 4273 197: ok 4274 197: ok 4275 197: ok 4276 197: ok 4277 197: ok 4278 197: ok 4279 197: ok 4280 197: ok 4281 197: ok 4282 197: ok 4283 197: ok 4284 197: ok 4285 197: ok 4286 197: ok 4287 197: ok 4288 197: ok 4289 197: ok 4290 197: ok 4291 197: ok 4292 197: ok 4293 197: ok 4294 197: ok 4295 197: ok 4296 197: ok 4297 197: ok 4298 197: ok 4299 197: ok 4300 197: ok 4301 197: ok 4302 197: ok 4303 197: ok 4304 197: ok 4305 197: ok 4306 197: ok 4307 197: ok 4308 197: ok 4309 197: ok 4310 197: ok 4311 197: ok 4312 197: ok 4313 197: ok 4314 197: ok 4315 197: ok 4316 197: ok 4317 197: ok 4318 197: ok 4319 197: ok 4320 197: ok 4321 197: ok 4322 197: ok 4323 197: ok 4324 197: ok 4325 197: ok 4326 197: ok 4327 197: ok 4328 197: ok 4329 197: ok 4330 197: ok 4331 197: ok 4332 197: ok 4333 197: ok 4334 197: ok 4335 197: ok 4336 197: ok 4337 197: ok 4338 197: ok 4339 197: ok 4340 197: ok 4341 197: ok 4342 197: ok 4343 197: ok 4344 197: ok 4345 197: ok 4346 197: ok 4347 197: ok 4348 197: ok 4349 197: ok 4350 197: ok 4351 197: ok 4352 197: ok 4353 197: ok 4354 197: ok 4355 197: ok 4356 197: ok 4357 197: ok 4358 197: ok 4359 197: ok 4360 197: ok 4361 197: ok 4362 197: ok 4363 197: ok 4364 197: ok 4365 197: ok 4366 197: ok 4367 197: ok 4368 197: ok 4369 197: ok 4370 197: ok 4371 197: ok 4372 197: ok 4373 197: ok 4374 197: ok 4375 197: ok 4376 197: ok 4377 197: ok 4378 197: ok 4379 197: ok 4380 197: ok 4381 197: ok 4382 197: ok 4383 197: ok 4384 197: ok 4385 197: ok 4386 197: ok 4387 197: ok 4388 197: ok 4389 197: ok 4390 197: ok 4391 197: ok 4392 197: ok 4393 197: ok 4394 197: ok 4395 197: ok 4396 197: ok 4397 197: ok 4398 197: ok 4399 197: ok 4400 197: ok 4401 197: ok 4402 197: ok 4403 197: ok 4404 197: ok 4405 197: ok 4406 197: ok 4407 197: ok 4408 197: ok 4409 197: ok 4410 197: ok 4411 197: ok 4412 197: ok 4413 197: ok 4414 197: ok 4415 197: ok 4416 197: ok 4417 197: ok 4418 197: ok 4419 197: ok 4420 197: ok 4421 197: ok 4422 197: ok 4423 197: ok 4424 197: ok 4425 197: ok 4426 197: ok 4427 197: ok 4428 197: ok 4429 197: ok 4430 197: ok 4431 197: ok 4432 197: ok 4433 197: ok 4434 197: ok 4435 197: ok 4436 197: ok 4437 197: ok 4438 197: ok 4439 197: ok 4440 197: ok 4441 197: ok 4442 197: ok 4443 197: ok 4444 197: ok 4445 197: ok 4446 197: ok 4447 197: ok 4448 197: ok 4449 197: ok 4450 197: ok 4451 197: ok 4452 197: ok 4453 197: ok 4454 197: ok 4455 197: ok 4456 197: ok 4457 197: ok 4458 197: ok 4459 197: ok 4460 197: ok 4461 197: ok 4462 197: ok 4463 197: ok 4464 197: ok 4465 197: ok 4466 197: ok 4467 197: ok 4468 197: ok 4469 197: ok 4470 197: ok 4471 197: ok 4472 197: ok 4473 197: ok 4474 197: ok 4475 197: ok 4476 197: ok 4477 197: ok 4478 197: ok 4479 197: ok 4480 197: ok 4481 197: ok 4482 197: ok 4483 197: ok 4484 197: ok 4485 197: ok 4486 197: ok 4487 197: ok 4488 197: ok 4489 197: ok 4490 197: ok 4491 197: ok 4492 197: ok 4493 197: ok 4494 197: ok 4495 197: ok 4496 197: ok 4497 197: ok 4498 197: ok 4499 197: ok 4500 197: ok 4501 197: ok 4502 197: ok 4503 197: ok 4504 197: ok 4505 197: ok 4506 197: ok 4507 197: ok 4508 197: ok 4509 197: ok 4510 197: ok 4511 197: ok 4512 197: ok 4513 197: ok 4514 197: ok 4515 197: ok 4516 197: ok 4517 197: ok 4518 197: ok 4519 197: ok 4520 197: ok 4521 197: ok 4522 197: ok 4523 197: ok 4524 197: ok 4525 197: ok 4526 197: ok 4527 197: ok 4528 197: ok 4529 197: ok 4530 197: ok 4531 197: ok 4532 197: ok 4533 197: ok 4534 197: ok 4535 197: ok 4536 197: ok 4537 197: ok 4538 197: ok 4539 197: ok 4540 197: ok 4541 197: ok 4542 197: ok 4543 197: ok 4544 197: ok 4545 197: ok 4546 197: ok 4547 197: ok 4548 197: ok 4549 197: ok 4550 197: ok 4551 197: ok 4552 197: ok 4553 197: ok 4554 197: ok 4555 197: ok 4556 197: ok 4557 197: ok 4558 197: ok 4559 197: ok 4560 197: ok 4561 197: ok 4562 197: ok 4563 197: ok 4564 197: ok 4565 197: ok 4566 197: ok 4567 197: ok 4568 197: ok 4569 197: ok 4570 197: ok 4571 197: ok 4572 197: ok 4573 197: ok 4574 197: ok 4575 197: ok 4576 197: ok 4577 197: ok 4578 197: ok 4579 197: ok 4580 197: ok 4581 197: ok 4582 197: ok 4583 197: ok 4584 197: ok 4585 197: ok 4586 197: ok 4587 197: ok 4588 197: ok 4589 197: ok 4590 197: ok 4591 197: ok 4592 197: ok 4593 197: ok 4594 197: ok 4595 197: ok 4596 197: ok 4597 197: ok 4598 197: ok 4599 197: ok 4600 197: ok 4601 197: ok 4602 197: ok 4603 197: ok 4604 197: ok 4605 197: ok 4606 197: ok 4607 197: ok 4608 197: ok 4609 197: ok 4610 197: ok 4611 197: ok 4612 197: ok 4613 197: ok 4614 197: ok 4615 197: ok 4616 197: ok 4617 197: ok 4618 197: ok 4619 197: ok 4620 197: ok 4621 197: ok 4622 197: ok 4623 197: ok 4624 197: ok 4625 197: ok 4626 197: ok 4627 197: ok 4628 197: ok 4629 197: ok 4630 197: ok 4631 197: ok 4632 197: ok 4633 197: ok 4634 197: ok 4635 197: ok 4636 197: ok 4637 197: ok 4638 197: ok 4639 197: ok 4640 197: ok 4641 197: ok 4642 197: ok 4643 197: ok 4644 197: ok 4645 197: ok 4646 197: ok 4647 197: ok 4648 197: ok 4649 197: ok 4650 197: ok 4651 197: ok 4652 197: ok 4653 197: ok 4654 197: ok 4655 197: ok 4656 197: ok 4657 197: ok 4658 197: ok 4659 197: ok 4660 197: ok 4661 197: ok 4662 197: ok 4663 197: ok 4664 197: ok 4665 197: ok 4666 197: ok 4667 197: ok 4668 197: ok 4669 197: ok 4670 197: ok 4671 197: ok 4672 197: ok 4673 197: ok 4674 197: ok 4675 197: ok 4676 197: ok 4677 197: ok 4678 197: ok 4679 197: ok 4680 197: ok 4681 197: ok 4682 197: ok 4683 197: ok 4684 197: ok 4685 197: ok 4686 197: ok 4687 197: ok 4688 197: ok 4689 197: ok 4690 197: ok 4691 197: ok 4692 197: ok 4693 197: ok 4694 197: ok 4695 197: ok 4696 197: ok 4697 197: ok 4698 197: ok 4699 197: ok 4700 197: ok 4701 197: ok 4702 197: ok 4703 197: ok 4704 197: ok 4705 197: ok 4706 197: ok 4707 197: ok 4708 197: ok 4709 197: ok 4710 197: ok 4711 197: ok 4712 197: ok 4713 197: ok 4714 197: ok 4715 197: ok 4716 197: ok 4717 197: ok 4718 197: ok 4719 197: ok 4720 197: ok 4721 197: ok 4722 197: ok 4723 197: ok 4724 197: ok 4725 197: ok 4726 197: ok 4727 197: ok 4728 197: ok 4729 197: ok 4730 197: ok 4731 197: ok 4732 197: ok 4733 197: ok 4734 197: ok 4735 197: ok 4736 197: ok 4737 197: ok 4738 197: ok 4739 197: ok 4740 197: ok 4741 197: ok 4742 197: ok 4743 197: ok 4744 197: ok 4745 197: ok 4746 197: ok 4747 197: ok 4748 197: ok 4749 197: ok 4750 197: ok 4751 197: ok 4752 197: ok 4753 197: ok 4754 197: ok 4755 197: ok 4756 197: ok 4757 197: ok 4758 197: ok 4759 197: ok 4760 197: ok 4761 197: ok 4762 197: ok 4763 197: ok 4764 197: ok 4765 197: ok 4766 197: ok 4767 197: ok 4768 197: ok 4769 197: ok 4770 197: ok 4771 197: ok 4772 197: ok 4773 197: ok 4774 197: ok 4775 197: ok 4776 197: ok 4777 197: ok 4778 197: ok 4779 197: ok 4780 197: ok 4781 197: ok 4782 197: ok 4783 197: ok 4784 197: ok 4785 197: ok 4786 197: ok 4787 197: ok 4788 197: ok 4789 197: ok 4790 197: ok 4791 197: ok 4792 197: ok 4793 197: ok 4794 197: ok 4795 197: ok 4796 197: ok 4797 197: ok 4798 197: ok 4799 197: ok 4800 197: ok 4801 197: ok 4802 197: ok 4803 197: ok 4804 197: ok 4805 197: ok 4806 197: ok 4807 197: ok 4808 197: ok 4809 197: ok 4810 197: ok 4811 197: ok 4812 197: ok 4813 197: ok 4814 197: ok 4815 197: ok 4816 197: ok 4817 197: ok 4818 197: ok 4819 197: ok 4820 197: ok 4821 197: ok 4822 197: ok 4823 197: ok 4824 197: ok 4825 197: ok 4826 197: ok 4827 197: ok 4828 197: ok 4829 197: ok 4830 197: ok 4831 197: ok 4832 197: ok 4833 197: ok 4834 197: ok 4835 197: ok 4836 197: ok 4837 197: ok 4838 197: ok 4839 197: ok 4840 197: ok 4841 197: ok 4842 197: ok 4843 197: ok 4844 197: ok 4845 197: ok 4846 197: ok 4847 197: ok 4848 197: ok 4849 197: ok 4850 197: ok 4851 197: ok 4852 197: ok 4853 197: ok 4854 197: ok 4855 197: ok 4856 197: ok 4857 197: ok 4858 197: ok 4859 197: ok 4860 197: ok 4861 197: ok 4862 197: ok 4863 197: ok 4864 197: ok 4865 197: ok 4866 197: ok 4867 197: ok 4868 197: ok 4869 197: ok 4870 197: ok 4871 197: ok 4872 197: ok 4873 197: ok 4874 197: ok 4875 197: ok 4876 197: ok 4877 197: ok 4878 197: ok 4879 197: ok 4880 197: ok 4881 197: ok 4882 197: ok 4883 197: ok 4884 197: ok 4885 197: ok 4886 197: ok 4887 197: ok 4888 197: ok 4889 197: ok 4890 197: ok 4891 197: ok 4892 197: ok 4893 197: ok 4894 197: ok 4895 197: ok 4896 197: ok 4897 197: ok 4898 197: ok 4899 197: ok 4900 197: ok 4901 197: ok 4902 197: ok 4903 197: ok 4904 197: ok 4905 197: ok 4906 197: ok 4907 197: ok 4908 197: ok 4909 197: ok 4910 197: ok 4911 197: ok 4912 197: ok 4913 197: ok 4914 197: ok 4915 197: ok 4916 197: ok 4917 197: ok 4918 197: ok 4919 197: ok 4920 197: ok 4921 197: ok 4922 197: ok 4923 197: ok 4924 197: ok 4925 197: ok 4926 197: ok 4927 197: ok 4928 197: ok 4929 197: ok 4930 197: ok 4931 197: ok 4932 197: ok 4933 197: ok 4934 197: ok 4935 197: ok 4936 197: ok 4937 197: ok 4938 197: ok 4939 197: ok 4940 197: ok 4941 197: ok 4942 197: ok 4943 197: ok 4944 197: ok 4945 197: ok 4946 197: ok 4947 197: ok 4948 197: ok 4949 197: ok 4950 197: ok 4951 197: ok 4952 197: ok 4953 197: ok 4954 197: ok 4955 197: ok 4956 197: ok 4957 197: ok 4958 197: ok 4959 197: ok 4960 197: ok 4961 197: ok 4962 197: ok 4963 197: ok 4964 197: ok 4965 197: ok 4966 197: ok 4967 197: ok 4968 197: ok 4969 197: ok 4970 197: ok 4971 197: ok 4972 197: ok 4973 197: ok 4974 197: ok 4975 197: ok 4976 197: ok 4977 197: ok 4978 197: ok 4979 197: ok 4980 197: ok 4981 197: ok 4982 197: ok 4983 197: ok 4984 197: ok 4985 197: ok 4986 197: ok 4987 197: ok 4988 197: ok 4989 197: ok 4990 197: ok 4991 197: ok 4992 197: ok 4993 197: ok 4994 197: ok 4995 197: ok 4996 197: ok 4997 197: ok 4998 197: ok 4999 197: ok 5000 197: ok 5001 197: ok 5002 197: ok 5003 197: ok 5004 197: ok 5005 197: ok 5006 197: ok 5007 197: ok 5008 197: ok 5009 197: ok 5010 197: ok 5011 197: ok 5012 197: ok 5013 197: ok 5014 197: ok 5015 197: ok 5016 197: ok 5017 197: ok 5018 197: ok 5019 197: ok 5020 197: ok 5021 197: ok 5022 197: ok 5023 197: ok 5024 197: ok 5025 197: ok 5026 197: ok 5027 197: ok 5028 197: ok 5029 197: ok 5030 197: ok 5031 197: ok 5032 197: ok 5033 197: ok 5034 197: ok 5035 197: ok 5036 197: ok 5037 197: ok 5038 197: ok 5039 197: ok 5040 197: ok 5041 197: ok 5042 197: ok 5043 197: ok 5044 197: ok 5045 197: ok 5046 197: ok 5047 197: ok 5048 197: ok 5049 197: ok 5050 197: ok 5051 197: ok 5052 197: ok 5053 197: ok 5054 197: ok 5055 197: ok 5056 197: ok 5057 197: ok 5058 197: ok 5059 197: ok 5060 197: ok 5061 197: ok 5062 197: ok 5063 197: ok 5064 197: ok 5065 197: ok 5066 197: ok 5067 197: ok 5068 197: ok 5069 197: ok 5070 197: ok 5071 197: ok 5072 197: ok 5073 197: ok 5074 197: ok 5075 197: ok 5076 197: ok 5077 197: ok 5078 197: ok 5079 197: ok 5080 197: ok 5081 197: ok 5082 197: ok 5083 197: ok 5084 197: ok 5085 197: ok 5086 197: ok 5087 197: ok 5088 197: ok 5089 197: ok 5090 197: ok 5091 197: ok 5092 197: ok 5093 197: ok 5094 197: ok 5095 197: ok 5096 197: ok 5097 197: ok 5098 197: ok 5099 197: ok 5100 197: ok 5101 197: ok 5102 197: ok 5103 197: ok 5104 197: ok 5105 197: ok 5106 197: ok 5107 197: ok 5108 197: ok 5109 197: ok 5110 197: ok 5111 197: 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ok 6575 197: ok 6576 197: ok 6577 197: ok 6578 197: ok 6579 197: ok 6580 197: ok 6581 197: ok 6582 197: ok 6583 197: ok 6584 197: ok 6585 197: ok 6586 197: ok 6587 197: ok 6588 197: ok 6589 197: ok 6590 197: ok 6591 197: ok 6592 197: ok 6593 197: ok 6594 197: ok 6595 197: ok 6596 197: ok 6597 197: ok 6598 197: ok 6599 197: ok 6600 197: ok 6601 197: ok 6602 197: ok 6603 197: ok 6604 197: ok 6605 197: ok 6606 197: ok 6607 197: ok 6608 197: ok 6609 197: ok 6610 197: ok 6611 197: ok 6612 197: ok 6613 197: ok 6614 197: ok 6615 197: ok 6616 197: ok 6617 197: ok 6618 197: ok 6619 197: ok 6620 197: ok 6621 197: ok 6622 197: ok 6623 197: ok 6624 197: ok 6625 197: ok 6626 197: ok 6627 197: ok 6628 197: ok 6629 197: ok 6630 197: ok 6631 197: ok 6632 197: ok 6633 197: ok 6634 197: ok 6635 197: ok 6636 197: ok 6637 197: ok 6638 197: ok 6639 197: ok 6640 197: ok 6641 197: ok 6642 197: ok 6643 197: ok 6644 197: ok 6645 197: ok 6646 197: ok 6647 197: ok 6648 197: ok 6649 197: ok 6650 197: ok 6651 197: ok 6652 197: ok 6653 197: ok 6654 197: ok 6655 197: ok 6656 197: ok 6657 197: ok 6658 197: ok 6659 197: ok 6660 197: ok 6661 197: ok 6662 197: ok 6663 197: ok 6664 197: ok 6665 197: ok 6666 197: ok 6667 197: ok 6668 197: ok 6669 197: ok 6670 197: ok 6671 197: ok 6672 197: ok 6673 197: ok 6674 197: ok 6675 197: ok 6676 197: ok 6677 197: ok 6678 197: ok 6679 197: ok 6680 197: ok 6681 197: ok 6682 197: ok 6683 197: ok 6684 197: ok 6685 197: ok 6686 197: ok 6687 197: ok 6688 197: ok 6689 197: ok 6690 197: ok 6691 197: ok 6692 197: ok 6693 197: ok 6694 197: ok 6695 197: ok 6696 197: ok 6697 197: ok 6698 197: ok 6699 197: ok 6700 197: ok 6701 197: ok 6702 197: ok 6703 197: ok 6704 197: ok 6705 197: ok 6706 197: ok 6707 197: ok 6708 197: ok 6709 197: ok 6710 197: ok 6711 197: ok 6712 197: ok 6713 197: ok 6714 197: ok 6715 197: ok 6716 197: ok 6717 197: ok 6718 197: ok 6719 197: ok 6720 197: ok 6721 197: ok 6722 197: ok 6723 197: ok 6724 197: ok 6725 197: ok 6726 197: ok 6727 197: ok 6728 197: ok 6729 197: ok 6730 197: ok 6731 197: ok 6732 197: ok 6733 197: ok 6734 197: ok 6735 197: ok 6736 197: ok 6737 197: ok 6738 197: ok 6739 197: ok 6740 197: ok 6741 197: ok 6742 197: ok 6743 197: ok 6744 197: ok 6745 197: ok 6746 197: ok 6747 197: ok 6748 197: ok 6749 197: ok 6750 197: ok 6751 197: ok 6752 197: ok 6753 197: ok 6754 197: ok 6755 197: ok 6756 197: ok 6757 197: ok 6758 197: ok 6759 197: ok 6760 197: ok 6761 197: ok 6762 197: ok 6763 197: ok 6764 197: ok 6765 197: ok 6766 197: ok 6767 197: ok 6768 197: ok 6769 197: ok 6770 197: ok 6771 197: ok 6772 197: ok 6773 197: ok 6774 197: ok 6775 197: ok 6776 197: ok 6777 197: ok 6778 197: ok 6779 197: ok 6780 197: ok 6781 197: ok 6782 197: ok 6783 197: ok 6784 197: ok 6785 197: ok 6786 197: ok 6787 197: ok 6788 197: ok 6789 197: ok 6790 197: ok 6791 197: ok 6792 197: ok 6793 197: ok 6794 197: ok 6795 197: ok 6796 197: ok 6797 197: ok 6798 197: ok 6799 197: ok 6800 197: ok 6801 197: ok 6802 197: ok 6803 197: ok 6804 197: ok 6805 197: ok 6806 197: ok 6807 197: ok 6808 197: ok 6809 197: ok 6810 197: ok 6811 197: ok 6812 197: ok 6813 197: ok 6814 197: ok 6815 197: ok 6816 197: ok 6817 197: ok 6818 197: ok 6819 197: ok 6820 197: ok 6821 197: ok 6822 197: ok 6823 197: ok 6824 197: ok 6825 197: ok 6826 197: ok 6827 197: ok 6828 197: ok 6829 197: ok 6830 197: ok 6831 197: ok 6832 197: ok 6833 197: ok 6834 197: ok 6835 197: ok 6836 197: ok 6837 197: ok 6838 197: ok 6839 197: ok 6840 197: ok 6841 197: ok 6842 197: ok 6843 197: ok 6844 197: ok 6845 197: ok 6846 197: ok 6847 197: ok 6848 197: ok 6849 197: ok 6850 197: ok 6851 197: ok 6852 197: ok 6853 197: ok 6854 197: ok 6855 197: ok 6856 197: ok 6857 197: ok 6858 197: ok 6859 197: ok 6860 197: ok 6861 197: ok 6862 197: ok 6863 197: ok 6864 197: ok 6865 197: ok 6866 197: ok 6867 197: ok 6868 197: ok 6869 197: ok 6870 197: ok 6871 197: ok 6872 197: ok 6873 197: ok 6874 197: ok 6875 197: ok 6876 197: ok 6877 197: ok 6878 197: ok 6879 197: ok 6880 197: ok 6881 197: ok 6882 197: ok 6883 197: ok 6884 197: ok 6885 197: ok 6886 197: ok 6887 197: ok 6888 197: ok 6889 197: ok 6890 197: ok 6891 197: ok 6892 197: ok 6893 197: ok 6894 197: ok 6895 197: ok 6896 197: ok 6897 197: ok 6898 197: ok 6899 197: ok 6900 197: ok 6901 197: ok 6902 197: ok 6903 197: ok 6904 197: ok 6905 197: ok 6906 197: ok 6907 197: ok 6908 197: ok 6909 197: ok 6910 197: ok 6911 197: ok 6912 197: ok 6913 197: ok 6914 197: ok 6915 197: ok 6916 197: ok 6917 197: ok 6918 197: ok 6919 197: ok 6920 197: ok 6921 197: ok 6922 197: ok 6923 197: ok 6924 197: ok 6925 197: ok 6926 197: ok 6927 197: ok 6928 197: ok 6929 197: ok 6930 197: ok 6931 197: ok 6932 197: ok 6933 197: ok 6934 197: ok 6935 197: ok 6936 197: ok 6937 197: ok 6938 197: ok 6939 197: ok 6940 197: ok 6941 197: ok 6942 197: ok 6943 197: ok 6944 197: ok 6945 197: ok 6946 197: ok 6947 197: ok 6948 197: ok 6949 197: ok 6950 197: ok 6951 197: ok 6952 197: ok 6953 197: ok 6954 197: ok 6955 197: ok 6956 197: ok 6957 197: ok 6958 197: ok 6959 197: ok 6960 197: ok 6961 197: ok 6962 197: ok 6963 197: ok 6964 197: ok 6965 197: ok 6966 197: ok 6967 197: ok 6968 197: ok 6969 197: ok 6970 197: ok 6971 197: ok 6972 197: ok 6973 197: ok 6974 197: ok 6975 197: ok 6976 197: ok 6977 197: ok 6978 197: ok 6979 197: ok 6980 197: ok 6981 197: ok 6982 197: ok 6983 197: ok 6984 197: ok 6985 197: ok 6986 197: ok 6987 197: ok 6988 197: ok 6989 197: ok 6990 197: ok 6991 197: ok 6992 197: ok 6993 197: ok 6994 197: ok 6995 197: ok 6996 197: ok 6997 197: ok 6998 197: ok 6999 197: ok 7000 197: # math: passed testEigenvalues 197: # math: entering testEigenvectors 197: ok 7001 197: ok 7002 197: ok 7003 197: ok 7004 197: ok 7005 197: ok 7006 197: ok 7007 197: ok 7008 197: ok 7009 197: ok 7010 197: ok 7011 197: ok 7012 197: ok 7013 197: ok 7014 197: ok 7015 197: ok 7016 197: ok 7017 197: ok 7018 197: ok 7019 197: ok 7020 197: ok 7021 197: ok 7022 197: ok 7023 197: ok 7024 197: ok 7025 197: ok 7026 197: ok 7027 197: ok 7028 197: ok 7029 197: ok 7030 197: ok 7031 197: ok 7032 197: ok 7033 197: ok 7034 197: ok 7035 197: ok 7036 197: ok 7037 197: ok 7038 197: ok 7039 197: ok 7040 197: ok 7041 197: ok 7042 197: ok 7043 197: ok 7044 197: ok 7045 197: ok 7046 197: ok 7047 197: ok 7048 197: ok 7049 197: ok 7050 197: ok 7051 197: ok 7052 197: ok 7053 197: ok 7054 197: ok 7055 197: ok 7056 197: ok 7057 197: ok 7058 197: ok 7059 197: ok 7060 197: ok 7061 197: ok 7062 197: ok 7063 197: ok 7064 197: ok 7065 197: ok 7066 197: ok 7067 197: ok 7068 197: ok 7069 197: ok 7070 197: ok 7071 197: ok 7072 197: ok 7073 197: ok 7074 197: ok 7075 197: ok 7076 197: ok 7077 197: ok 7078 197: ok 7079 197: ok 7080 197: ok 7081 197: ok 7082 197: ok 7083 197: ok 7084 197: ok 7085 197: ok 7086 197: ok 7087 197: ok 7088 197: ok 7089 197: ok 7090 197: ok 7091 197: ok 7092 197: ok 7093 197: ok 7094 197: ok 7095 197: ok 7096 197: ok 7097 197: ok 7098 197: ok 7099 197: ok 7100 197: ok 7101 197: ok 7102 197: ok 7103 197: ok 7104 197: ok 7105 197: ok 7106 197: ok 7107 197: ok 7108 197: ok 7109 197: ok 7110 197: ok 7111 197: ok 7112 197: ok 7113 197: ok 7114 197: ok 7115 197: ok 7116 197: ok 7117 197: ok 7118 197: ok 7119 197: ok 7120 197: ok 7121 197: ok 7122 197: ok 7123 197: ok 7124 197: ok 7125 197: ok 7126 197: ok 7127 197: ok 7128 197: ok 7129 197: ok 7130 197: ok 7131 197: ok 7132 197: ok 7133 197: ok 7134 197: ok 7135 197: ok 7136 197: ok 7137 197: ok 7138 197: ok 7139 197: ok 7140 197: ok 7141 197: ok 7142 197: ok 7143 197: ok 7144 197: ok 7145 197: ok 7146 197: ok 7147 197: ok 7148 197: ok 7149 197: ok 7150 197: ok 7151 197: ok 7152 197: ok 7153 197: ok 7154 197: ok 7155 197: ok 7156 197: ok 7157 197: ok 7158 197: ok 7159 197: ok 7160 197: ok 7161 197: ok 7162 197: ok 7163 197: ok 7164 197: ok 7165 197: ok 7166 197: ok 7167 197: ok 7168 197: ok 7169 197: ok 7170 197: ok 7171 197: ok 7172 197: ok 7173 197: ok 7174 197: ok 7175 197: ok 7176 197: ok 7177 197: ok 7178 197: ok 7179 197: ok 7180 197: ok 7181 197: ok 7182 197: ok 7183 197: ok 7184 197: ok 7185 197: ok 7186 197: ok 7187 197: ok 7188 197: ok 7189 197: ok 7190 197: ok 7191 197: ok 7192 197: ok 7193 197: ok 7194 197: ok 7195 197: ok 7196 197: ok 7197 197: ok 7198 197: ok 7199 197: ok 7200 197: ok 7201 197: ok 7202 197: ok 7203 197: ok 7204 197: ok 7205 197: ok 7206 197: ok 7207 197: ok 7208 197: ok 7209 197: ok 7210 197: ok 7211 197: ok 7212 197: ok 7213 197: ok 7214 197: ok 7215 197: ok 7216 197: ok 7217 197: ok 7218 197: ok 7219 197: ok 7220 197: ok 7221 197: ok 7222 197: ok 7223 197: ok 7224 197: ok 7225 197: ok 7226 197: ok 7227 197: ok 7228 197: ok 7229 197: ok 7230 197: ok 7231 197: ok 7232 197: ok 7233 197: ok 7234 197: ok 7235 197: ok 7236 197: ok 7237 197: ok 7238 197: ok 7239 197: ok 7240 197: ok 7241 197: ok 7242 197: ok 7243 197: ok 7244 197: ok 7245 197: ok 7246 197: ok 7247 197: ok 7248 197: ok 7249 197: ok 7250 197: ok 7251 197: ok 7252 197: ok 7253 197: ok 7254 197: ok 7255 197: ok 7256 197: ok 7257 197: ok 7258 197: ok 7259 197: ok 7260 197: ok 7261 197: ok 7262 197: ok 7263 197: ok 7264 197: ok 7265 197: ok 7266 197: ok 7267 197: ok 7268 197: ok 7269 197: ok 7270 197: ok 7271 197: ok 7272 197: ok 7273 197: ok 7274 197: ok 7275 197: ok 7276 197: ok 7277 197: ok 7278 197: ok 7279 197: ok 7280 197: ok 7281 197: ok 7282 197: ok 7283 197: ok 7284 197: ok 7285 197: ok 7286 197: ok 7287 197: ok 7288 197: ok 7289 197: ok 7290 197: ok 7291 197: ok 7292 197: ok 7293 197: ok 7294 197: ok 7295 197: ok 7296 197: ok 7297 197: ok 7298 197: ok 7299 197: ok 7300 197: ok 7301 197: ok 7302 197: ok 7303 197: ok 7304 197: ok 7305 197: ok 7306 197: ok 7307 197: ok 7308 197: ok 7309 197: ok 7310 197: ok 7311 197: ok 7312 197: ok 7313 197: ok 7314 197: ok 7315 197: ok 7316 197: ok 7317 197: ok 7318 197: ok 7319 197: ok 7320 197: ok 7321 197: ok 7322 197: ok 7323 197: ok 7324 197: ok 7325 197: ok 7326 197: ok 7327 197: ok 7328 197: ok 7329 197: ok 7330 197: ok 7331 197: ok 7332 197: ok 7333 197: ok 7334 197: ok 7335 197: ok 7336 197: ok 7337 197: ok 7338 197: ok 7339 197: ok 7340 197: ok 7341 197: ok 7342 197: ok 7343 197: ok 7344 197: ok 7345 197: ok 7346 197: ok 7347 197: ok 7348 197: ok 7349 197: ok 7350 197: ok 7351 197: ok 7352 197: ok 7353 197: ok 7354 197: ok 7355 197: ok 7356 197: ok 7357 197: ok 7358 197: ok 7359 197: ok 7360 197: ok 7361 197: ok 7362 197: ok 7363 197: ok 7364 197: ok 7365 197: ok 7366 197: ok 7367 197: ok 7368 197: ok 7369 197: ok 7370 197: ok 7371 197: ok 7372 197: ok 7373 197: ok 7374 197: ok 7375 197: ok 7376 197: ok 7377 197: ok 7378 197: ok 7379 197: ok 7380 197: ok 7381 197: ok 7382 197: ok 7383 197: ok 7384 197: ok 7385 197: ok 7386 197: ok 7387 197: ok 7388 197: ok 7389 197: ok 7390 197: ok 7391 197: ok 7392 197: ok 7393 197: ok 7394 197: ok 7395 197: ok 7396 197: ok 7397 197: ok 7398 197: ok 7399 197: ok 7400 197: ok 7401 197: ok 7402 197: ok 7403 197: ok 7404 197: ok 7405 197: ok 7406 197: ok 7407 197: ok 7408 197: ok 7409 197: ok 7410 197: ok 7411 197: ok 7412 197: ok 7413 197: ok 7414 197: ok 7415 197: ok 7416 197: ok 7417 197: ok 7418 197: ok 7419 197: ok 7420 197: ok 7421 197: ok 7422 197: ok 7423 197: ok 7424 197: ok 7425 197: ok 7426 197: ok 7427 197: ok 7428 197: ok 7429 197: ok 7430 197: ok 7431 197: ok 7432 197: ok 7433 197: ok 7434 197: ok 7435 197: ok 7436 197: ok 7437 197: ok 7438 197: ok 7439 197: ok 7440 197: ok 7441 197: ok 7442 197: ok 7443 197: ok 7444 197: ok 7445 197: ok 7446 197: ok 7447 197: ok 7448 197: ok 7449 197: ok 7450 197: ok 7451 197: ok 7452 197: ok 7453 197: ok 7454 197: ok 7455 197: ok 7456 197: ok 7457 197: ok 7458 197: ok 7459 197: ok 7460 197: ok 7461 197: ok 7462 197: ok 7463 197: ok 7464 197: ok 7465 197: ok 7466 197: ok 7467 197: ok 7468 197: ok 7469 197: ok 7470 197: ok 7471 197: ok 7472 197: ok 7473 197: ok 7474 197: ok 7475 197: ok 7476 197: ok 7477 197: ok 7478 197: ok 7479 197: ok 7480 197: ok 7481 197: ok 7482 197: ok 7483 197: ok 7484 197: ok 7485 197: ok 7486 197: ok 7487 197: ok 7488 197: ok 7489 197: ok 7490 197: ok 7491 197: ok 7492 197: ok 7493 197: ok 7494 197: ok 7495 197: ok 7496 197: ok 7497 197: ok 7498 197: ok 7499 197: ok 7500 197: ok 7501 197: ok 7502 197: ok 7503 197: ok 7504 197: ok 7505 197: ok 7506 197: ok 7507 197: ok 7508 197: ok 7509 197: ok 7510 197: ok 7511 197: ok 7512 198: # Unit tests for OBMol 198: ok 1 198: ok 2 198: ok 3 198: ok 4 198: ok 5 198: ok 6 198: ok 7 198: ok 8 198: ok 9 198: ok 10 198: ok 11 198: ok 12 198: ok 13 198: ============================== 198: *** Open Babel Warning in GetSpacedFormula 198: Skipping unknown element with atomic number 200 198: ok 14 198: ok 15 0 198: 1..15 199: # Unit tests for OBMol 199: ok 1 199: ok 2! 199: ok 3! 199: ok 4! 199: ok 5! 199: ok 6! 199: ok 7! 199: ok 8! 199: 1..6 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 1) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 2) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 3) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 4) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 5) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 6) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 7) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 8) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 9) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 10) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 11) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 12) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 13) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 14) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 15) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 16) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 17) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 18) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 19) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 20) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 21) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file 200: Problems reading a HETATM or ATOM record. 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 22) 200: # Unit tests for OBMol 200: ok 1 200: ok 2! 200: ok 3! 200: ok 4! 200: ok 5! 200: ok 6! 200: ok 7! 200: ok 8! 200: 1..6 205: # Testing ring perception... 205: ok 1 # correct ring bond data 205: ok 2 # correct ring bond data 205: ok 3 # correct ring bond data 205: ok 4 # correct ring bond data 205: ok 5 # correct ring bond data 205: ok 6 # correct ring bond data 205: ok 7 # correct ring bond data 205: ok 8 # correct ring bond data 205: ok 9 # correct ring bond data 205: ok 10 # correct ring bond data 205: ok 11 # correct ring bond data 205: ok 12 # correct ring bond data 205: ok 13 # correct ring bond data 205: ok 14 # SSSR size matches reference 205: ok 15 # correct SSSR count 205: ok 16 # ring membership passed 205: ok 17 # correct SSSR count 205: ok 18 # ring membership passed 205: ok 19 # correct SSSR count 205: ok 20 # ring membership passed 205: ok 21 # correct SSSR count 205: ok 22 # ring membership passed 205: ok 23 # correct SSSR count 205: ok 24 # ring membership passed 205: ok 25 # correct SSSR count 205: ok 26 # ring membership passed 205: ok 27 # correct SSSR count 205: ok 28 # ring membership passed 205: ok 29 # correct SSSR count 205: ok 30 # ring membership passed 205: ok 31 # correct SSSR count 205: ok 32 # ring membership passed 205: ok 33 # correct SSSR count 205: ok 34 # ring membership passed 205: ok 35 # correct SSSR count 205: ok 36 # ring membership passed 205: ok 37 # correct SSSR count 205: ok 38 # ring membership passed 205: ok 39 # correct ring bond data 205: ok 40 # correct ring bond data 205: ok 41 # correct ring bond data 205: ok 42 # correct ring bond data 205: ok 43 # correct ring bond data 205: ok 44 # correct ring bond data 205: ok 45 # correct ring bond data 205: ok 46 # correct ring bond data 205: ok 47 # correct ring bond data 205: ok 48 # correct ring bond data 205: ok 49 # correct ring bond data 205: ok 50 # correct ring bond data 205: ok 51 # correct ring bond data 205: ok 52 # correct ring bond data 205: ok 53 # correct ring bond data 205: ok 54 # SSSR size matches reference 205: ok 55 # correct SSSR count 205: ok 56 # ring membership passed 205: ok 57 # correct SSSR count 205: ok 58 # ring membership passed 205: ok 59 # correct SSSR count 205: ok 60 # ring membership passed 205: ok 61 # correct SSSR count 205: ok 62 # ring membership passed 205: ok 63 # correct SSSR count 205: ok 64 # ring membership passed 205: ok 65 # correct SSSR count 205: ok 66 # ring membership passed 205: ok 67 # correct SSSR count 205: ok 68 # ring membership passed 205: ok 69 # correct SSSR count 205: ok 70 # ring membership passed 205: ok 71 # correct SSSR count 205: ok 72 # ring membership passed 205: ok 73 # correct SSSR count 205: ok 74 # ring membership passed 205: ok 75 # correct SSSR count 205: ok 76 # ring membership passed 205: ok 77 # correct SSSR count 205: ok 78 # ring membership passed 205: ok 79 # correct SSSR count 205: ok 80 # ring membership passed 205: ok 81 # correct SSSR count 205: ok 82 # ring membership passed 205: ok 83 # correct ring bond data 205: ok 84 # correct ring bond data 205: ok 85 # correct ring bond data 205: ok 86 # correct ring bond data 205: ok 87 # correct ring bond data 205: ok 88 # correct ring bond data 205: ok 89 # correct ring bond data 205: ok 90 # correct ring bond data 205: ok 91 # correct ring bond data 205: ok 92 # correct ring bond data 205: ok 93 # SSSR size matches reference 205: ok 94 # correct SSSR count 205: ok 95 # ring membership passed 205: ok 96 # correct SSSR count 205: ok 97 # ring membership passed 205: ok 98 # correct SSSR count 205: ok 99 # ring membership passed 205: ok 100 # correct SSSR count 205: ok 101 # ring membership passed 205: ok 102 # correct SSSR count 205: ok 103 # ring membership passed 205: ok 104 # correct SSSR count 205: ok 105 # ring membership passed 205: ok 106 # correct SSSR count 205: ok 107 # ring membership passed 205: ok 108 # correct SSSR count 205: ok 109 # ring membership passed 205: ok 110 # correct SSSR count 205: ok 111 # ring membership passed 205: ok 112 # correct SSSR count 205: ok 113 # ring membership passed 205: ok 114 # correct ring bond data 205: ok 115 # correct ring bond data 205: ok 116 # correct ring bond data 205: ok 117 # correct ring bond data 205: ok 118 # correct ring bond data 205: ok 119 # correct ring bond data 205: ok 120 # correct ring bond data 205: ok 121 # correct ring bond data 205: ok 122 # correct ring bond data 205: ok 123 # correct ring bond data 205: ok 124 # correct ring bond data 205: ok 125 # correct ring bond data 205: ok 126 # correct ring bond data 205: ok 127 # correct ring bond data 205: ok 128 # correct ring bond data 205: ok 129 # correct ring bond data 205: ok 130 # correct ring bond data 205: ok 131 # correct ring bond data 205: ok 132 # correct ring bond data 205: ok 133 # correct ring bond data 205: ok 134 # correct ring bond data 205: ok 135 # correct ring bond data 205: ok 136 # correct ring bond data 205: ok 137 # correct ring bond data 205: ok 138 # SSSR size matches reference 205: ok 139 # correct SSSR count 205: ok 140 # ring membership passed 205: ok 141 # correct SSSR count 205: ok 142 # ring membership passed 205: ok 143 # correct SSSR count 205: ok 144 # ring membership passed 205: ok 145 # correct SSSR count 205: ok 146 # ring membership passed 205: ok 147 # correct SSSR count 205: ok 148 # ring membership passed 205: ok 149 # correct SSSR count 205: ok 150 # ring membership passed 205: ok 151 # correct SSSR count 205: ok 152 # ring membership passed 205: ok 153 # correct SSSR count 205: ok 154 # ring membership passed 205: ok 155 # correct SSSR count 205: ok 156 # ring membership passed 205: ok 157 # correct SSSR count 205: ok 158 # ring membership passed 205: ok 159 # correct SSSR count 205: ok 160 # ring membership passed 205: ok 161 # correct SSSR count 205: ok 162 # ring membership passed 205: ok 163 # correct SSSR count 205: ok 164 # ring membership passed 205: ok 165 # correct SSSR count 205: ok 166 # ring membership passed 205: ok 167 # correct SSSR count 205: ok 168 # ring membership passed 205: ok 169 # correct SSSR count 205: ok 170 # ring membership passed 205: ok 171 # correct SSSR count 205: ok 172 # ring membership passed 205: ok 173 # correct SSSR count 205: ok 174 # ring membership passed 205: ok 175 # correct SSSR count 205: ok 176 # ring membership passed 205: ok 177 # correct SSSR count 205: ok 178 # ring membership passed 205: ok 179 # correct SSSR count 205: ok 180 # ring membership passed 205: ok 181 # correct SSSR count 205: ok 182 # ring membership passed 205: ok 183 # correct ring bond data 205: ok 184 # correct ring bond data 205: ok 185 # correct ring bond data 205: ok 186 # correct ring bond data 205: ok 187 # correct ring bond data 205: ok 188 # correct ring bond data 205: ok 189 # correct ring bond data 205: ok 190 # correct ring bond data 205: ok 191 # correct ring bond data 205: ok 192 # correct ring bond data 205: ok 193 # correct ring bond data 205: ok 194 # correct ring bond data 205: ok 195 # correct ring bond data 205: ok 196 # correct ring bond data 205: ok 197 # correct ring bond data 205: ok 198 # correct ring bond data 205: ok 199 # correct ring bond data 205: ok 200 # correct ring bond data 205: ok 201 # correct ring bond data 205: ok 202 # correct ring bond data 205: ok 203 # correct ring bond data 205: ok 204 # correct ring bond data 205: ok 205 # correct ring bond data 205: ok 206 # correct ring bond data 205: ok 207 # SSSR size matches reference 205: ok 208 # correct SSSR count 205: ok 209 # ring membership passed 205: ok 210 # correct SSSR count 205: ok 211 # ring membership passed 205: ok 212 # correct SSSR count 205: ok 213 # ring membership passed 205: ok 214 # correct SSSR count 205: ok 215 # ring membership passed 205: ok 216 # correct SSSR count 205: ok 217 # ring membership passed 205: ok 218 # correct SSSR count 205: ok 219 # ring membership passed 205: ok 220 # correct SSSR count 205: ok 221 # ring membership passed 205: ok 222 # correct SSSR count 205: ok 223 # ring membership passed 205: ok 224 # correct SSSR count 205: ok 225 # ring membership passed 205: ok 226 # correct SSSR count 205: ok 227 # ring membership passed 205: ok 228 # correct SSSR count 205: ok 229 # ring membership passed 205: ok 230 # correct SSSR count 205: ok 231 # ring membership passed 205: ok 232 # correct SSSR count 205: ok 233 # ring membership passed 205: ok 234 # correct SSSR count 205: ok 235 # ring membership passed 205: ok 236 # correct SSSR count 205: ok 237 # ring membership passed 205: ok 238 # correct SSSR count 205: ok 239 # ring membership passed 205: ok 240 # correct SSSR count 205: ok 241 # ring membership passed 205: ok 242 # correct SSSR count 205: ok 243 # ring membership passed 205: ok 244 # correct SSSR count 205: ok 245 # ring membership passed 205: ok 246 # correct SSSR count 205: ok 247 # ring membership passed 205: ok 248 # correct SSSR count 205: ok 249 # ring membership passed 205: ok 250 # correct SSSR count 205: ok 251 # ring membership passed 205: ok 252 # correct ring bond data 205: ok 253 # correct ring bond data 205: ok 254 # correct ring bond data 205: ok 255 # correct ring bond data 205: ok 256 # correct ring bond data 205: ok 257 # correct ring bond data 205: ok 258 # correct ring bond data 205: ok 259 # correct ring bond data 205: ok 260 # correct ring bond data 205: ok 261 # correct ring bond data 205: ok 262 # correct ring bond data 205: ok 263 # correct ring bond data 205: ok 264 # correct ring bond data 205: ok 265 # correct ring bond data 205: ok 266 # correct ring bond data 205: ok 267 # correct ring bond data 205: ok 268 # correct ring bond data 205: ok 269 # correct ring bond data 205: ok 270 # correct ring bond data 205: ok 271 # correct ring bond data 205: ok 272 # correct ring bond data 205: ok 273 # correct ring bond data 205: ok 274 # correct ring bond data 205: ok 275 # correct ring bond data 205: ok 276 # correct ring bond data 205: ok 277 # SSSR size matches reference 205: ok 278 # correct SSSR count 205: ok 279 # ring membership passed 205: ok 280 # correct SSSR count 205: ok 281 # ring membership passed 205: ok 282 # correct SSSR count 205: ok 283 # ring membership passed 205: ok 284 # correct SSSR count 205: ok 285 # ring membership passed 205: ok 286 # correct SSSR count 205: ok 287 # ring membership passed 205: ok 288 # correct SSSR count 205: ok 289 # ring membership passed 205: ok 290 # correct SSSR count 205: ok 291 # ring membership passed 205: ok 292 # correct SSSR count 205: ok 293 # ring membership passed 205: ok 294 # correct SSSR count 205: ok 295 # ring membership passed 205: ok 296 # correct SSSR count 205: ok 297 # ring membership passed 205: ok 298 # correct SSSR count 205: ok 299 # ring membership passed 205: ok 300 # correct SSSR count 205: ok 301 # ring membership passed 205: ok 302 # correct SSSR count 205: ok 303 # ring membership passed 205: ok 304 # correct SSSR count 205: ok 305 # ring membership passed 205: ok 306 # correct SSSR count 205: ok 307 # ring membership passed 205: ok 308 # correct SSSR count 205: ok 309 # ring membership passed 205: ok 310 # correct SSSR count 205: ok 311 # ring membership passed 205: ok 312 # correct SSSR count 205: ok 313 # ring membership passed 205: ok 314 # correct SSSR count 205: ok 315 # ring membership passed 205: ok 316 # correct SSSR count 205: ok 317 # ring membership passed 205: ok 318 # correct SSSR count 205: ok 319 # ring membership passed 205: ok 320 # correct SSSR count 205: ok 321 # ring membership passed 205: ok 322 # correct SSSR count 205: ok 323 # ring membership passed 205: ok 324 # correct ring bond data 205: ok 325 # correct ring bond data 205: ok 326 # correct ring bond data 205: ok 327 # correct ring bond data 205: ok 328 # correct ring bond data 205: ok 329 # correct ring bond data 205: ok 330 # correct ring bond data 205: ok 331 # SSSR size matches reference 205: ok 332 # correct SSSR count 205: ok 333 # ring membership passed 205: ok 334 # correct SSSR count 205: ok 335 # ring membership passed 205: ok 336 # correct SSSR count 205: ok 337 # ring membership passed 205: ok 338 # correct SSSR count 205: ok 339 # ring membership passed 205: ok 340 # correct SSSR count 205: ok 341 # ring membership passed 205: ok 342 # correct SSSR count 205: ok 343 # ring membership passed 205: ok 344 # correct SSSR count 205: ok 345 # ring membership passed 205: ok 346 # correct SSSR count 205: ok 347 # ring membership passed 205: ok 348 # correct ring bond data 205: ok 349 # correct ring bond data 205: ok 350 # correct ring bond data 205: ok 351 # correct ring bond data 205: ok 352 # correct ring bond data 205: ok 353 # correct ring bond data 205: ok 354 # correct ring bond data 205: ok 355 # correct ring bond data 205: ok 356 # correct ring bond data 205: ok 357 # correct ring bond data 205: ok 358 # correct ring bond data 205: ok 359 # correct ring bond data 205: ok 360 # correct ring bond data 205: ok 361 # correct ring bond data 205: ok 362 # correct ring bond data 205: ok 363 # correct ring bond data 205: ok 364 # correct ring bond data 205: ok 365 # correct ring bond data 205: ok 366 # correct ring bond data 205: ok 367 # correct ring bond data 205: ok 368 # correct ring bond data 205: ok 369 # correct ring bond data 205: ok 370 # correct ring bond data 205: ok 371 # SSSR size matches reference 205: ok 372 # correct SSSR count 205: ok 373 # ring membership passed 205: ok 374 # correct SSSR count 205: ok 375 # ring membership passed 205: ok 376 # correct SSSR count 205: ok 377 # ring membership passed 205: ok 378 # correct SSSR count 205: ok 379 # ring membership passed 205: ok 380 # correct SSSR count 205: ok 381 # ring membership passed 205: ok 382 # correct SSSR count 205: ok 383 # ring membership passed 205: ok 384 # correct SSSR count 205: ok 385 # ring membership passed 205: ok 386 # correct SSSR count 205: ok 387 # ring membership passed 205: ok 388 # correct SSSR count 205: ok 389 # ring membership passed 205: ok 390 # correct SSSR count 205: ok 391 # ring membership passed 205: ok 392 # correct SSSR count 205: ok 393 # ring membership passed 205: ok 394 # correct SSSR count 205: ok 395 # ring membership passed 205: ok 396 # correct SSSR count 205: ok 397 # ring membership passed 205: ok 398 # correct SSSR count 205: ok 399 # ring membership passed 205: ok 400 # correct SSSR count 205: ok 401 # ring membership passed 205: ok 402 # correct SSSR count 205: ok 403 # ring membership passed 205: ok 404 # correct SSSR count 205: ok 405 # ring membership passed 205: ok 406 # correct SSSR count 205: ok 407 # ring membership passed 205: ok 408 # correct SSSR count 205: ok 409 # ring membership passed 205: ok 410 # correct SSSR count 205: ok 411 # ring membership passed 205: ok 412 # correct SSSR count 205: ok 413 # ring membership passed 205: ok 414 # correct ring bond data 205: ok 415 # correct ring bond data 205: ok 416 # correct ring bond data 205: ok 417 # correct ring bond data 205: ok 418 # correct ring bond data 205: ok 419 # correct ring bond data 205: ok 420 # correct ring bond data 205: ok 421 # correct ring bond data 205: ok 422 # correct ring bond data 205: ok 423 # correct ring bond data 205: ok 424 # SSSR size matches reference 205: ok 425 # correct SSSR count 205: ok 426 # ring membership passed 205: ok 427 # correct SSSR count 205: ok 428 # ring membership passed 205: ok 429 # correct SSSR count 205: ok 430 # ring membership passed 205: ok 431 # correct SSSR count 205: ok 432 # ring membership passed 205: ok 433 # correct SSSR count 205: ok 434 # ring membership passed 205: ok 435 # correct SSSR count 205: ok 436 # ring membership passed 205: ok 437 # correct SSSR count 205: ok 438 # ring membership passed 205: ok 439 # correct SSSR count 205: ok 440 # ring membership passed 205: ok 441 # correct SSSR count 205: ok 442 # ring membership passed 205: ok 443 # correct SSSR count 205: ok 444 # ring membership passed 205: ok 445 # correct ring bond data 205: ok 446 # correct ring bond data 205: ok 447 # correct ring bond data 205: ok 448 # correct ring bond data 205: ok 449 # correct ring bond data 205: ok 450 # correct ring bond data 205: ok 451 # correct ring bond data 205: ok 452 # correct ring bond data 205: ok 453 # correct ring bond data 205: ok 454 # correct ring bond data 205: ok 455 # correct ring bond data 205: ok 456 # correct ring bond data 205: ok 457 # correct ring bond data 205: ok 458 # correct ring bond data 205: ok 459 # SSSR size matches reference 205: ok 460 # correct SSSR count 205: ok 461 # ring membership passed 205: ok 462 # correct SSSR count 205: ok 463 # ring membership passed 205: ok 464 # correct SSSR count 205: ok 465 # ring membership passed 205: ok 466 # correct SSSR count 205: ok 467 # ring membership passed 205: ok 468 # correct SSSR count 205: ok 469 # ring membership passed 205: ok 470 # correct SSSR count 205: ok 471 # ring membership passed 205: ok 472 # correct SSSR count 205: ok 473 # ring membership passed 205: ok 474 # correct SSSR count 205: ok 475 # ring membership passed 205: ok 476 # correct SSSR count 205: ok 477 # ring membership passed 205: ok 478 # correct SSSR count 205: ok 479 # ring membership passed 205: ok 480 # correct SSSR count 205: ok 481 # ring membership passed 205: ok 482 # correct SSSR count 205: ok 483 # ring membership passed 205: ok 484 # correct SSSR count 205: ok 485 # ring membership passed 205: ok 486 # correct ring bond data 205: ok 487 # correct ring bond data 205: ok 488 # correct ring bond data 205: ok 489 # correct ring bond data 205: ok 490 # correct ring bond data 205: ok 491 # correct ring bond data 205: ok 492 # correct ring bond data 205: ok 493 # correct ring bond data 205: ok 494 # correct ring bond data 205: ok 495 # correct ring bond data 205: ok 496 # correct ring bond data 205: ok 497 # correct ring bond data 205: ok 498 # correct ring bond data 205: ok 499 # correct ring bond data 205: ok 500 # correct ring bond data 205: ok 501 # correct ring bond data 205: ok 502 # SSSR size matches reference 205: ok 503 # correct SSSR count 205: ok 504 # ring membership passed 205: ok 505 # correct SSSR count 205: ok 506 # ring membership passed 205: ok 507 # correct SSSR count 205: ok 508 # ring membership passed 205: ok 509 # correct SSSR count 205: ok 510 # ring membership passed 205: ok 511 # correct SSSR count 205: ok 512 # ring membership passed 205: ok 513 # correct SSSR count 205: ok 514 # ring membership passed 205: ok 515 # correct SSSR count 205: ok 516 # ring membership passed 205: ok 517 # correct SSSR count 205: ok 518 # ring membership passed 205: ok 519 # correct SSSR count 205: ok 520 # ring membership passed 205: ok 521 # correct SSSR count 205: ok 522 # ring membership passed 205: ok 523 # correct SSSR count 205: ok 524 # ring membership passed 205: ok 525 # correct SSSR count 205: ok 526 # ring membership passed 205: ok 527 # correct SSSR count 205: ok 528 # ring membership passed 205: ok 529 # correct SSSR count 205: ok 530 # ring membership passed 205: ok 531 # correct SSSR count 205: ok 532 # ring membership passed 205: ok 533 # correct ring bond data 205: ok 534 # correct ring bond data 205: ok 535 # correct ring bond data 205: ok 536 # correct ring bond data 205: ok 537 # correct ring bond data 205: ok 538 # correct ring bond data 205: ok 539 # correct ring bond data 205: ok 540 # correct ring bond data 205: ok 541 # correct ring bond data 205: ok 542 # correct ring bond data 205: ok 543 # correct ring bond data 205: ok 544 # correct ring bond data 205: ok 545 # correct ring bond data 205: ok 546 # correct ring bond data 205: ok 547 # correct ring bond data 205: ok 548 # SSSR size matches reference 205: ok 549 # correct SSSR count 205: ok 550 # ring membership passed 205: ok 551 # correct SSSR count 205: ok 552 # ring membership passed 205: ok 553 # correct SSSR count 205: ok 554 # ring membership passed 205: ok 555 # correct SSSR count 205: ok 556 # ring membership passed 205: ok 557 # correct SSSR count 205: ok 558 # ring membership passed 205: ok 559 # correct SSSR count 205: ok 560 # ring membership passed 205: ok 561 # correct SSSR count 205: ok 562 # ring membership passed 205: ok 563 # correct SSSR count 205: ok 564 # ring membership passed 205: ok 565 # correct SSSR count 205: ok 566 # ring membership passed 205: ok 567 # correct SSSR count 205: ok 568 # ring membership passed 205: ok 569 # correct SSSR count 205: ok 570 # ring membership passed 205: ok 571 # correct SSSR count 205: ok 572 # ring membership passed 205: ok 573 # correct SSSR count 205: ok 574 # ring membership passed 205: ok 575 # correct SSSR count 205: ok 576 # ring membership passed 205: ok 577 # correct ring bond data 205: ok 578 # correct ring bond data 205: ok 579 # correct ring bond data 205: ok 580 # correct ring bond data 205: ok 581 # correct ring bond data 205: ok 582 # correct ring bond data 205: ok 583 # correct ring bond data 205: ok 584 # correct ring bond data 205: ok 585 # correct ring bond data 205: ok 586 # correct ring bond data 205: ok 587 # correct ring bond data 205: ok 588 # correct ring bond data 205: ok 589 # correct ring bond data 205: ok 590 # correct ring bond data 205: ok 591 # correct ring bond data 205: ok 592 # correct ring bond data 205: ok 593 # SSSR size matches reference 205: ok 594 # correct SSSR count 205: ok 595 # ring membership passed 205: ok 596 # correct SSSR count 205: ok 597 # ring membership passed 205: ok 598 # correct SSSR count 205: ok 599 # ring membership passed 205: ok 600 # correct SSSR count 205: ok 601 # ring membership passed 205: ok 602 # correct SSSR count 205: ok 603 # ring membership passed 205: ok 604 # correct SSSR count 205: ok 605 # ring membership passed 205: ok 606 # correct SSSR count 205: ok 607 # ring membership passed 205: ok 608 # correct SSSR count 205: ok 609 # ring membership passed 205: ok 610 # correct SSSR count 205: ok 611 # ring membership passed 205: ok 612 # correct SSSR count 205: ok 613 # ring membership passed 205: ok 614 # correct SSSR count 205: ok 615 # ring membership passed 205: ok 616 # correct SSSR count 205: ok 617 # ring membership passed 205: ok 618 # correct SSSR count 205: ok 619 # ring membership passed 205: ok 620 # correct SSSR count 205: ok 621 # ring membership passed 205: ok 622 # correct SSSR count 205: ok 623 # ring membership passed 205: ok 624 # correct ring bond data 205: ok 625 # correct ring bond data 205: ok 626 # correct ring bond data 205: ok 627 # correct ring bond data 205: ok 628 # correct ring bond data 205: ok 629 # correct ring bond data 205: ok 630 # correct ring bond data 205: ok 631 # correct ring bond data 205: ok 632 # correct ring bond data 205: ok 633 # correct ring bond data 205: ok 634 # correct ring bond data 205: ok 635 # correct ring bond data 205: ok 636 # correct ring bond data 205: ok 637 # correct ring bond data 205: ok 638 # correct ring bond data 205: ok 639 # correct ring bond data 205: ok 640 # correct ring bond data 205: ok 641 # SSSR size matches reference 205: ok 642 # correct SSSR count 205: ok 643 # ring membership passed 205: ok 644 # correct SSSR count 205: ok 645 # ring membership passed 205: ok 646 # correct SSSR count 205: ok 647 # ring membership passed 205: ok 648 # correct SSSR count 205: ok 649 # ring membership passed 205: ok 650 # correct SSSR count 205: ok 651 # ring membership passed 205: ok 652 # correct SSSR count 205: ok 653 # ring membership passed 205: ok 654 # correct SSSR count 205: ok 655 # ring membership passed 205: ok 656 # correct SSSR count 205: ok 657 # ring membership passed 205: ok 658 # correct SSSR count 205: ok 659 # ring membership passed 205: ok 660 # correct SSSR count 205: ok 661 # ring membership passed 205: ok 662 # correct SSSR count 205: ok 663 # ring membership passed 205: ok 664 # correct SSSR count 205: ok 665 # ring membership passed 205: ok 666 # correct SSSR count 205: ok 667 # ring membership passed 205: ok 668 # correct SSSR count 205: ok 669 # ring membership passed 205: ok 670 # correct SSSR count 205: ok 671 # ring membership passed 205: ok 672 # correct SSSR count 205: ok 673 # ring membership passed 205: ok 674 # correct ring bond data 205: ok 675 # correct ring bond data 205: ok 676 # correct ring bond data 205: ok 677 # correct ring bond data 205: ok 678 # correct ring bond data 205: ok 679 # correct ring bond data 205: ok 680 # correct ring bond data 205: ok 681 # correct ring bond data 205: ok 682 # correct ring bond data 205: ok 683 # correct ring bond data 205: ok 684 # correct ring bond data 205: ok 685 # correct ring bond data 205: ok 686 # correct ring bond data 205: ok 687 # correct ring bond data 205: ok 688 # correct ring bond data 205: ok 689 # correct ring bond data 205: ok 690 # correct ring bond data 205: ok 691 # correct ring bond data 205: ok 692 # correct ring bond data 205: ok 693 # SSSR size matches reference 205: ok 694 # correct SSSR count 205: ok 695 # ring membership passed 205: ok 696 # correct SSSR count 205: ok 697 # ring membership passed 205: ok 698 # correct SSSR count 205: ok 699 # ring membership passed 205: ok 700 # correct SSSR count 205: ok 701 # ring membership passed 205: ok 702 # correct SSSR count 205: ok 703 # ring membership passed 205: ok 704 # correct SSSR count 205: ok 705 # ring membership passed 205: ok 706 # correct SSSR count 205: ok 707 # ring membership passed 205: ok 708 # correct SSSR count 205: ok 709 # ring membership passed 205: ok 710 # correct SSSR count 205: ok 711 # ring membership passed 205: ok 712 # correct SSSR count 205: ok 713 # ring membership passed 205: ok 714 # correct SSSR count 205: ok 715 # ring membership passed 205: ok 716 # correct SSSR count 205: ok 717 # ring membership passed 205: ok 718 # correct SSSR count 205: ok 719 # ring membership passed 205: ok 720 # correct SSSR count 205: ok 721 # ring membership passed 205: ok 722 # correct SSSR count 205: ok 723 # ring membership passed 205: ok 724 # correct SSSR count 205: ok 725 # ring membership passed 205: ok 726 # correct SSSR count 205: ok 727 # ring membership passed 205: ok 728 # correct SSSR count 205: ok 729 # ring membership passed 205: ok 730 # correct ring bond data 205: ok 731 # correct ring bond data 205: ok 732 # correct ring bond data 205: ok 733 # correct ring bond data 205: ok 734 # correct ring bond data 205: ok 735 # correct ring bond data 205: ok 736 # correct ring bond data 205: ok 737 # correct ring bond data 205: ok 738 # correct ring bond data 205: ok 739 # correct ring bond data 205: ok 740 # correct ring bond data 205: ok 741 # correct ring bond data 205: ok 742 # correct ring bond data 205: ok 743 # correct ring bond data 205: ok 744 # correct ring bond data 205: ok 745 # correct ring bond data 205: ok 746 # SSSR size matches reference 205: ok 747 # correct SSSR count 205: ok 748 # ring membership passed 205: ok 749 # correct SSSR count 205: ok 750 # ring membership passed 205: ok 751 # correct SSSR count 205: ok 752 # ring membership passed 205: ok 753 # correct SSSR count 205: ok 754 # ring membership passed 205: ok 755 # correct SSSR count 205: ok 756 # ring membership passed 205: ok 757 # correct SSSR count 205: ok 758 # ring membership passed 205: ok 759 # correct SSSR count 205: ok 760 # ring membership passed 205: ok 761 # correct SSSR count 205: ok 762 # ring membership passed 205: ok 763 # correct SSSR count 205: ok 764 # ring membership passed 205: ok 765 # correct SSSR count 205: ok 766 # ring membership passed 205: ok 767 # correct SSSR count 205: ok 768 # ring membership passed 205: ok 769 # correct SSSR count 205: ok 770 # ring membership passed 205: ok 771 # correct SSSR count 205: ok 772 # ring membership passed 205: ok 773 # correct SSSR count 205: ok 774 # ring membership passed 205: ok 775 # correct SSSR count 205: ok 776 # ring membership passed 205: ok 777 # correct ring bond data 205: ok 778 # correct ring bond data 205: ok 779 # correct ring bond data 205: ok 780 # correct ring bond data 205: ok 781 # correct ring bond data 205: ok 782 # correct ring bond data 205: ok 783 # correct ring bond data 205: ok 784 # correct ring bond data 205: ok 785 # correct ring bond data 205: ok 786 # correct ring bond data 205: ok 787 # correct ring bond data 205: ok 788 # correct ring bond data 205: ok 789 # correct ring bond data 205: ok 790 # correct ring bond data 205: ok 791 # correct ring bond data 205: ok 792 # correct ring bond data 205: ok 793 # correct ring bond data 205: ok 794 # SSSR size matches reference 205: ok 795 # correct SSSR count 205: ok 796 # ring membership passed 205: ok 797 # correct SSSR count 205: ok 798 # ring membership passed 205: ok 799 # correct SSSR count 205: ok 800 # ring membership passed 205: ok 801 # correct SSSR count 205: ok 802 # ring membership passed 205: ok 803 # correct SSSR count 205: ok 804 # ring membership passed 205: ok 805 # correct SSSR count 205: ok 806 # ring membership passed 205: ok 807 # correct SSSR count 205: ok 808 # ring membership passed 205: ok 809 # correct SSSR count 205: ok 810 # ring membership passed 205: ok 811 # correct SSSR count 205: ok 812 # ring membership passed 205: ok 813 # correct SSSR count 205: ok 814 # ring membership passed 205: ok 815 # correct SSSR count 205: ok 816 # ring membership passed 205: ok 817 # correct SSSR count 205: ok 818 # ring membership passed 205: ok 819 # correct SSSR count 205: ok 820 # ring membership passed 205: ok 821 # correct SSSR count 205: ok 822 # ring membership passed 205: ok 823 # correct SSSR count 205: ok 824 # ring membership passed 205: ok 825 # correct SSSR count 205: ok 826 # ring membership passed 205: ok 827 # correct ring bond data 205: ok 828 # correct ring bond data 205: ok 829 # correct ring bond data 205: ok 830 # correct ring bond data 205: ok 831 # correct ring bond data 205: ok 832 # correct ring bond data 205: ok 833 # correct ring bond data 205: ok 834 # correct ring bond data 205: ok 835 # correct ring bond data 205: ok 836 # correct ring bond data 205: ok 837 # correct ring bond data 205: ok 838 # correct ring bond data 205: ok 839 # correct ring bond data 205: ok 840 # correct ring bond data 205: ok 841 # correct ring bond data 205: ok 842 # correct ring bond data 205: ok 843 # correct ring bond data 205: ok 844 # correct ring bond data 205: ok 845 # correct ring bond data 205: ok 846 # correct ring bond data 205: ok 847 # correct ring bond data 205: ok 848 # correct ring bond data 205: ok 849 # SSSR size matches reference 205: ok 850 # correct SSSR count 205: ok 851 # ring membership passed 205: ok 852 # correct SSSR count 205: ok 853 # ring membership passed 205: ok 854 # correct SSSR count 205: ok 855 # ring membership passed 205: ok 856 # correct SSSR count 205: ok 857 # ring membership passed 205: ok 858 # correct SSSR count 205: ok 859 # ring membership passed 205: ok 860 # correct SSSR count 205: ok 861 # ring membership passed 205: ok 862 # correct SSSR count 205: ok 863 # ring membership passed 205: ok 864 # correct SSSR count 205: ok 865 # ring membership passed 205: ok 866 # correct SSSR count 205: ok 867 # ring membership passed 205: ok 868 # correct SSSR count 205: ok 869 # ring membership passed 205: ok 870 # correct SSSR count 205: ok 871 # ring membership passed 205: ok 872 # correct SSSR count 205: ok 873 # ring membership passed 205: ok 874 # correct SSSR count 205: ok 875 # ring membership passed 205: ok 876 # correct SSSR count 205: ok 877 # ring membership passed 205: ok 878 # correct SSSR count 205: ok 879 # ring membership passed 205: ok 880 # correct SSSR count 205: ok 881 # ring membership passed 205: ok 882 # correct SSSR count 205: ok 883 # ring membership passed 205: ok 884 # correct SSSR count 205: ok 885 # ring membership passed 205: ok 886 # correct SSSR count 205: ok 887 # ring membership passed 205: ok 888 # correct SSSR count 205: ok 889 # ring membership passed 205: ok 890 # correct ring bond data 205: ok 891 # correct ring bond data 205: ok 892 # correct ring bond data 205: ok 893 # correct ring bond data 205: ok 894 # correct ring bond data 205: ok 895 # correct ring bond data 205: ok 896 # correct ring bond data 205: ok 897 # correct ring bond data 205: ok 898 # correct ring bond data 205: ok 899 # correct ring bond data 205: ok 900 # correct ring bond data 205: ok 901 # correct ring bond data 205: ok 902 # correct ring bond data 205: ok 903 # correct ring bond data 205: ok 904 # correct ring bond data 205: ok 905 # correct ring bond data 205: ok 906 # correct ring bond data 205: ok 907 # correct ring bond data 205: ok 908 # correct ring bond data 205: ok 909 # correct ring bond data 205: ok 910 # correct ring bond data 205: ok 911 # correct ring bond data 205: ok 912 # correct ring bond data 205: ok 913 # SSSR size matches reference 205: ok 914 # correct SSSR count 205: ok 915 # ring membership passed 205: ok 916 # correct SSSR count 205: ok 917 # ring membership passed 205: ok 918 # correct SSSR count 205: ok 919 # ring membership passed 205: ok 920 # correct SSSR count 205: ok 921 # ring membership passed 205: ok 922 # correct SSSR count 205: ok 923 # ring membership passed 205: ok 924 # correct SSSR count 205: ok 925 # ring membership passed 205: ok 926 # correct SSSR count 205: ok 927 # ring membership passed 205: ok 928 # correct SSSR count 205: ok 929 # ring membership passed 205: ok 930 # correct SSSR count 205: ok 931 # ring membership passed 205: ok 932 # correct SSSR count 205: ok 933 # ring membership passed 205: ok 934 # correct SSSR count 205: ok 935 # ring membership passed 205: ok 936 # correct SSSR count 205: ok 937 # ring membership passed 205: ok 938 # correct SSSR count 205: ok 939 # ring membership passed 205: ok 940 # correct SSSR count 205: ok 941 # ring membership passed 205: ok 942 # correct SSSR count 205: ok 943 # ring membership passed 205: ok 944 # correct SSSR count 205: ok 945 # ring membership passed 205: ok 946 # correct SSSR count 205: ok 947 # ring membership passed 205: ok 948 # correct SSSR count 205: ok 949 # ring membership passed 205: ok 950 # correct SSSR count 205: ok 951 # ring membership passed 205: ok 952 # correct SSSR count 205: ok 953 # ring membership passed 205: ok 954 # correct SSSR count 205: ok 955 # ring membership passed 205: ok 956 # correct ring bond data 205: ok 957 # correct ring bond data 205: ok 958 # correct ring bond data 205: ok 959 # correct ring bond data 205: ok 960 # correct ring bond data 205: ok 961 # correct ring bond data 205: ok 962 # correct ring bond data 205: ok 963 # correct ring bond data 205: ok 964 # correct ring bond data 205: ok 965 # correct ring bond data 205: ok 966 # correct ring bond data 205: ok 967 # correct ring bond data 205: ok 968 # correct ring bond data 205: ok 969 # correct ring bond data 205: ok 970 # correct ring bond data 205: ok 971 # correct ring bond data 205: ok 972 # correct ring bond data 205: ok 973 # correct ring bond data 205: ok 974 # correct ring bond data 205: ok 975 # correct ring bond data 205: ok 976 # correct ring bond data 205: ok 977 # correct ring bond data 205: ok 978 # correct ring bond data 205: ok 979 # SSSR size matches reference 205: ok 980 # correct SSSR count 205: ok 981 # ring membership passed 205: ok 982 # correct SSSR count 205: ok 983 # ring membership passed 205: ok 984 # correct SSSR count 205: ok 985 # ring membership passed 205: ok 986 # correct SSSR count 205: ok 987 # ring membership passed 205: ok 988 # correct SSSR count 205: ok 989 # ring membership passed 205: ok 990 # correct SSSR count 205: ok 991 # ring membership passed 205: ok 992 # correct SSSR count 205: ok 993 # ring membership passed 205: ok 994 # correct SSSR count 205: ok 995 # ring membership passed 205: ok 996 # correct SSSR count 205: ok 997 # ring membership passed 205: ok 998 # correct SSSR count 205: ok 999 # ring membership passed 205: ok 1000 # correct SSSR count 205: ok 1001 # ring membership passed 205: ok 1002 # correct SSSR count 205: ok 1003 # ring membership passed 205: ok 1004 # correct SSSR count 205: ok 1005 # ring membership passed 205: ok 1006 # correct SSSR count 205: ok 1007 # ring membership passed 205: ok 1008 # correct SSSR count 205: ok 1009 # ring membership passed 205: ok 1010 # correct SSSR count 205: ok 1011 # ring membership passed 205: ok 1012 # correct SSSR count 205: ok 1013 # ring membership passed 205: ok 1014 # correct SSSR count 205: ok 1015 # ring membership passed 205: ok 1016 # correct SSSR count 205: ok 1017 # ring membership passed 205: ok 1018 # correct SSSR count 205: ok 1019 # ring membership passed 205: ok 1020 # correct SSSR count 205: ok 1021 # ring membership passed 205: ok 1022 # correct ring bond data 205: ok 1023 # correct ring bond data 205: ok 1024 # correct ring bond data 205: ok 1025 # correct ring bond data 205: ok 1026 # correct ring bond data 205: ok 1027 # correct ring bond data 205: ok 1028 # correct ring bond data 205: ok 1029 # correct ring bond data 205: ok 1030 # correct ring bond data 205: ok 1031 # correct ring bond data 205: ok 1032 # correct ring bond data 205: ok 1033 # correct ring bond data 205: ok 1034 # correct ring bond data 205: ok 1035 # correct ring bond data 205: ok 1036 # correct ring bond data 205: ok 1037 # correct ring bond data 205: ok 1038 # correct ring bond data 205: ok 1039 # correct ring bond data 205: ok 1040 # correct ring bond data 205: ok 1041 # correct ring bond data 205: ok 1042 # correct ring bond data 205: ok 1043 # correct ring bond data 205: ok 1044 # correct ring bond data 205: ok 1045 # SSSR size matches reference 205: ok 1046 # correct SSSR count 205: ok 1047 # ring membership passed 205: ok 1048 # correct SSSR count 205: ok 1049 # ring membership passed 205: ok 1050 # correct SSSR count 205: ok 1051 # ring membership passed 205: ok 1052 # correct SSSR count 205: ok 1053 # ring membership passed 205: ok 1054 # correct SSSR count 205: ok 1055 # ring membership passed 205: ok 1056 # correct SSSR count 205: ok 1057 # ring membership passed 205: ok 1058 # correct SSSR count 205: ok 1059 # ring membership passed 205: ok 1060 # correct SSSR count 205: ok 1061 # ring membership passed 205: ok 1062 # correct SSSR count 205: ok 1063 # ring membership passed 205: ok 1064 # correct SSSR count 205: ok 1065 # ring membership passed 205: ok 1066 # correct SSSR count 205: ok 1067 # ring membership passed 205: ok 1068 # correct SSSR count 205: ok 1069 # ring membership passed 205: ok 1070 # correct SSSR count 205: ok 1071 # ring membership passed 205: ok 1072 # correct SSSR count 205: ok 1073 # ring membership passed 205: ok 1074 # correct SSSR count 205: ok 1075 # ring membership passed 205: ok 1076 # correct SSSR count 205: ok 1077 # ring membership passed 205: ok 1078 # correct SSSR count 205: ok 1079 # ring membership passed 205: ok 1080 # correct SSSR count 205: ok 1081 # ring membership passed 205: ok 1082 # correct SSSR count 205: ok 1083 # ring membership passed 205: ok 1084 # correct SSSR count 205: ok 1085 # ring membership passed 205: ok 1086 # correct SSSR count 205: ok 1087 # ring membership passed 205: ok 1088 # correct ring bond data 205: ok 1089 # correct ring bond data 205: ok 1090 # correct ring bond data 205: ok 1091 # correct ring bond data 205: ok 1092 # correct ring bond data 205: ok 1093 # correct ring bond data 205: ok 1094 # correct ring bond data 205: ok 1095 # correct ring bond data 205: ok 1096 # correct ring bond data 205: ok 1097 # correct ring bond data 205: ok 1098 # correct ring bond data 205: ok 1099 # correct ring bond data 205: ok 1100 # correct ring bond data 205: ok 1101 # correct ring bond data 205: ok 1102 # correct ring bond data 205: ok 1103 # correct ring bond data 205: ok 1104 # correct ring bond data 205: ok 1105 # correct ring bond data 205: ok 1106 # SSSR size matches reference 205: ok 1107 # correct SSSR count 205: ok 1108 # ring membership passed 205: ok 1109 # correct SSSR count 205: ok 1110 # ring membership passed 205: ok 1111 # correct SSSR count 205: ok 1112 # ring membership passed 205: ok 1113 # correct SSSR count 205: ok 1114 # ring membership passed 205: ok 1115 # correct SSSR count 205: ok 1116 # ring membership passed 205: ok 1117 # correct SSSR count 205: ok 1118 # ring membership passed 205: ok 1119 # correct SSSR count 205: ok 1120 # ring membership passed 205: ok 1121 # correct SSSR count 205: ok 1122 # ring membership passed 205: ok 1123 # correct SSSR count 205: ok 1124 # ring membership passed 205: ok 1125 # correct SSSR count 205: ok 1126 # ring membership passed 205: ok 1127 # correct SSSR count 205: ok 1128 # ring membership passed 205: ok 1129 # correct SSSR count 205: ok 1130 # ring membership passed 205: ok 1131 # correct SSSR count 205: ok 1132 # ring membership passed 205: ok 1133 # correct SSSR count 205: ok 1134 # ring membership passed 205: ok 1135 # correct SSSR count 205: ok 1136 # ring membership passed 205: ok 1137 # correct SSSR count 205: ok 1138 # ring membership passed 205: ok 1139 # correct ring bond data 205: ok 1140 # correct ring bond data 205: ok 1141 # correct ring bond data 205: ok 1142 # correct ring bond data 205: ok 1143 # correct ring bond data 205: ok 1144 # correct ring bond data 205: ok 1145 # correct ring bond data 205: ok 1146 # correct ring bond data 205: ok 1147 # correct ring bond data 205: ok 1148 # correct ring bond data 205: ok 1149 # correct ring bond data 205: ok 1150 # correct ring bond data 205: ok 1151 # correct ring bond data 205: ok 1152 # correct ring bond data 205: ok 1153 # correct ring bond data 205: ok 1154 # correct ring bond data 205: ok 1155 # correct ring bond data 205: ok 1156 # correct ring bond data 205: ok 1157 # correct ring bond data 205: ok 1158 # correct ring bond data 205: ok 1159 # SSSR size matches reference 205: ok 1160 # correct SSSR count 205: ok 1161 # ring membership passed 205: ok 1162 # correct SSSR count 205: ok 1163 # ring membership passed 205: ok 1164 # correct SSSR count 205: ok 1165 # ring membership passed 205: ok 1166 # correct SSSR count 205: ok 1167 # ring membership passed 205: ok 1168 # correct SSSR count 205: ok 1169 # ring membership passed 205: ok 1170 # correct SSSR count 205: ok 1171 # ring membership passed 205: ok 1172 # correct SSSR count 205: ok 1173 # ring membership passed 205: ok 1174 # correct SSSR count 205: ok 1175 # ring membership passed 205: ok 1176 # correct SSSR count 205: ok 1177 # ring membership passed 205: ok 1178 # correct SSSR count 205: ok 1179 # ring membership passed 205: ok 1180 # correct SSSR count 205: ok 1181 # ring membership passed 205: ok 1182 # correct SSSR count 205: ok 1183 # ring membership passed 205: ok 1184 # correct SSSR count 205: ok 1185 # ring membership passed 205: ok 1186 # correct SSSR count 205: ok 1187 # ring membership passed 205: ok 1188 # correct SSSR count 205: ok 1189 # ring membership passed 205: ok 1190 # correct SSSR count 205: ok 1191 # ring membership passed 205: ok 1192 # correct SSSR count 205: ok 1193 # ring membership passed 205: ok 1194 # correct SSSR count 205: ok 1195 # ring membership passed 205: ok 1196 # correct ring bond data 205: ok 1197 # correct ring bond data 205: ok 1198 # correct ring bond data 205: ok 1199 # correct ring bond data 205: ok 1200 # correct ring bond data 205: ok 1201 # correct ring bond data 205: ok 1202 # correct ring bond data 205: ok 1203 # correct ring bond data 205: ok 1204 # correct ring bond data 205: ok 1205 # correct ring bond data 205: ok 1206 # SSSR size matches reference 205: ok 1207 # correct SSSR count 205: ok 1208 # ring membership passed 205: ok 1209 # correct SSSR count 205: ok 1210 # ring membership passed 205: ok 1211 # correct SSSR count 205: ok 1212 # ring membership passed 205: ok 1213 # correct SSSR count 205: ok 1214 # ring membership passed 205: ok 1215 # correct SSSR count 205: ok 1216 # ring membership passed 205: ok 1217 # correct SSSR count 205: ok 1218 # ring membership passed 205: ok 1219 # correct SSSR count 205: ok 1220 # ring membership passed 205: ok 1221 # correct SSSR count 205: ok 1222 # ring membership passed 205: ok 1223 # correct SSSR count 205: ok 1224 # ring membership passed 205: ok 1225 # correct SSSR count 205: ok 1226 # ring membership passed 205: ok 1227 # correct SSSR count 205: ok 1228 # ring membership passed 205: ok 1229 # correct ring bond data 205: ok 1230 # correct ring bond data 205: ok 1231 # correct ring bond data 205: ok 1232 # correct ring bond data 205: ok 1233 # correct ring bond data 205: ok 1234 # correct ring bond data 205: ok 1235 # correct ring bond data 205: ok 1236 # correct ring bond data 205: ok 1237 # correct ring bond data 205: ok 1238 # correct ring bond data 205: ok 1239 # correct ring bond data 205: ok 1240 # correct ring bond data 205: ok 1241 # correct ring bond data 205: ok 1242 # correct ring bond data 205: ok 1243 # correct ring bond data 205: ok 1244 # correct ring bond data 205: ok 1245 # correct ring bond data 205: ok 1246 # correct ring bond data 205: ok 1247 # correct ring bond data 205: ok 1248 # correct ring bond data 205: ok 1249 # correct ring bond data 205: ok 1250 # correct ring bond data 205: ok 1251 # SSSR size matches reference 205: ok 1252 # correct SSSR count 205: ok 1253 # ring membership passed 205: ok 1254 # correct SSSR count 205: ok 1255 # ring membership passed 205: ok 1256 # correct SSSR count 205: ok 1257 # ring membership passed 205: ok 1258 # correct SSSR count 205: ok 1259 # ring membership passed 205: ok 1260 # correct SSSR count 205: ok 1261 # ring membership passed 205: ok 1262 # correct SSSR count 205: ok 1263 # ring membership passed 205: ok 1264 # correct SSSR count 205: ok 1265 # ring membership passed 205: ok 1266 # correct SSSR count 205: ok 1267 # ring membership passed 205: ok 1268 # correct SSSR count 205: ok 1269 # ring membership passed 205: ok 1270 # correct SSSR count 205: ok 1271 # ring membership passed 205: ok 1272 # correct SSSR count 205: ok 1273 # ring membership passed 205: ok 1274 # correct SSSR count 205: ok 1275 # ring membership passed 205: ok 1276 # correct SSSR count 205: ok 1277 # ring membership passed 205: ok 1278 # correct SSSR count 205: ok 1279 # ring membership passed 205: ok 1280 # correct SSSR count 205: ok 1281 # ring membership passed 205: ok 1282 # correct SSSR count 205: ok 1283 # ring membership passed 205: ok 1284 # correct SSSR count 205: ok 1285 # ring membership passed 205: ok 1286 # correct SSSR count 205: ok 1287 # ring membership passed 205: ok 1288 # correct SSSR count 205: ok 1289 # ring membership passed 205: ok 1290 # correct SSSR count 205: ok 1291 # ring membership passed 205: ok 1292 # correct ring bond data 205: ok 1293 # correct ring bond data 205: ok 1294 # correct ring bond data 205: ok 1295 # correct ring bond data 205: ok 1296 # correct ring bond data 205: ok 1297 # correct ring bond data 205: ok 1298 # correct ring bond data 205: ok 1299 # correct ring bond data 205: ok 1300 # correct ring bond data 205: ok 1301 # correct ring bond data 205: ok 1302 # correct ring bond data 205: ok 1303 # correct ring bond data 205: ok 1304 # correct ring bond data 205: ok 1305 # correct ring bond data 205: ok 1306 # SSSR size matches reference 205: ok 1307 # correct SSSR count 205: ok 1308 # ring membership passed 205: ok 1309 # correct SSSR count 205: ok 1310 # ring membership passed 205: ok 1311 # correct SSSR count 205: ok 1312 # ring membership passed 205: ok 1313 # correct SSSR count 205: ok 1314 # ring membership passed 205: ok 1315 # correct SSSR count 205: ok 1316 # ring membership passed 205: ok 1317 # correct SSSR count 205: ok 1318 # ring membership passed 205: ok 1319 # correct SSSR count 205: ok 1320 # ring membership passed 205: ok 1321 # correct SSSR count 205: ok 1322 # ring membership passed 205: ok 1323 # correct SSSR count 205: ok 1324 # ring membership passed 205: ok 1325 # correct SSSR count 205: ok 1326 # ring membership passed 205: ok 1327 # correct SSSR count 205: ok 1328 # ring membership passed 205: ok 1329 # correct SSSR count 205: ok 1330 # ring membership passed 205: ok 1331 # correct SSSR count 205: ok 1332 # ring membership passed 205: ok 1333 # correct ring bond data 205: ok 1334 # correct ring bond data 205: ok 1335 # correct ring bond data 205: ok 1336 # correct ring bond data 205: ok 1337 # correct ring bond data 205: ok 1338 # correct ring bond data 205: ok 1339 # correct ring bond data 205: ok 1340 # correct ring bond data 205: ok 1341 # correct ring bond data 205: ok 1342 # correct ring bond data 205: ok 1343 # correct ring bond data 205: ok 1344 # correct ring bond data 205: ok 1345 # correct ring bond data 205: ok 1346 # correct ring bond data 205: ok 1347 # correct ring bond data 205: ok 1348 # correct ring bond data 205: ok 1349 # correct ring bond data 205: ok 1350 # correct ring bond data 205: ok 1351 # correct ring bond data 205: ok 1352 # correct ring bond data 205: ok 1353 # correct ring bond data 205: ok 1354 # correct ring bond data 205: ok 1355 # correct ring bond data 205: ok 1356 # correct ring bond data 205: ok 1357 # SSSR size matches reference 205: ok 1358 # correct SSSR count 205: ok 1359 # ring membership passed 205: ok 1360 # correct SSSR count 205: ok 1361 # ring membership passed 205: ok 1362 # correct SSSR count 205: ok 1363 # ring membership passed 205: ok 1364 # correct SSSR count 205: ok 1365 # ring membership passed 205: ok 1366 # correct SSSR count 205: ok 1367 # ring membership passed 205: ok 1368 # correct SSSR count 205: ok 1369 # ring membership passed 205: ok 1370 # correct SSSR count 205: ok 1371 # ring membership passed 205: ok 1372 # correct SSSR count 205: ok 1373 # ring membership passed 205: ok 1374 # correct SSSR count 205: ok 1375 # ring membership passed 205: ok 1376 # correct SSSR count 205: ok 1377 # ring membership passed 205: ok 1378 # correct SSSR count 205: ok 1379 # ring membership passed 205: ok 1380 # correct SSSR count 205: ok 1381 # ring membership passed 205: ok 1382 # correct SSSR count 205: ok 1383 # ring membership passed 205: ok 1384 # correct SSSR count 205: ok 1385 # ring membership passed 205: ok 1386 # correct SSSR count 205: ok 1387 # ring membership passed 205: ok 1388 # correct SSSR count 205: ok 1389 # ring membership passed 205: ok 1390 # correct SSSR count 205: ok 1391 # ring membership passed 205: ok 1392 # correct SSSR count 205: ok 1393 # ring membership passed 205: ok 1394 # correct SSSR count 205: ok 1395 # ring membership passed 205: ok 1396 # correct SSSR count 205: ok 1397 # ring membership passed 205: ok 1398 # correct SSSR count 205: ok 1399 # ring membership passed 205: ok 1400 # correct SSSR count 205: ok 1401 # ring membership passed 205: ok 1402 # correct ring bond data 205: ok 1403 # correct ring bond data 205: ok 1404 # correct ring bond data 205: ok 1405 # correct ring bond data 205: ok 1406 # correct ring bond data 205: ok 1407 # correct ring bond data 205: ok 1408 # correct ring bond data 205: ok 1409 # correct ring bond data 205: ok 1410 # correct ring bond data 205: ok 1411 # correct ring bond data 205: ok 1412 # correct ring bond data 205: ok 1413 # correct ring bond data 205: ok 1414 # correct ring bond data 205: ok 1415 # correct ring bond data 205: ok 1416 # correct ring bond data 205: ok 1417 # correct ring bond data 205: ok 1418 # correct ring bond data 205: ok 1419 # SSSR size matches reference 205: ok 1420 # correct SSSR count 205: ok 1421 # ring membership passed 205: ok 1422 # correct SSSR count 205: ok 1423 # ring membership passed 205: ok 1424 # correct SSSR count 205: ok 1425 # ring membership passed 205: ok 1426 # correct SSSR count 205: ok 1427 # ring membership passed 205: ok 1428 # correct SSSR count 205: ok 1429 # ring membership passed 205: ok 1430 # correct SSSR count 205: ok 1431 # ring membership passed 205: ok 1432 # correct SSSR count 205: ok 1433 # ring membership passed 205: ok 1434 # correct SSSR count 205: ok 1435 # ring membership passed 205: ok 1436 # correct SSSR count 205: ok 1437 # ring membership passed 205: ok 1438 # correct SSSR count 205: ok 1439 # ring membership passed 205: ok 1440 # correct SSSR count 205: ok 1441 # ring membership passed 205: ok 1442 # correct SSSR count 205: ok 1443 # ring membership passed 205: ok 1444 # correct SSSR count 205: ok 1445 # ring membership passed 205: ok 1446 # correct SSSR count 205: ok 1447 # ring membership passed 205: ok 1448 # correct SSSR count 205: ok 1449 # ring membership passed 205: ok 1450 # correct SSSR count 205: ok 1451 # ring membership passed 205: ok 1452 # correct SSSR count 205: ok 1453 # ring membership passed 205: ok 1454 # correct ring bond data 205: ok 1455 # correct ring bond data 205: ok 1456 # correct ring bond data 205: ok 1457 # correct ring bond data 205: ok 1458 # correct ring bond data 205: ok 1459 # correct ring bond data 205: ok 1460 # correct ring bond data 205: ok 1461 # correct ring bond data 205: ok 1462 # correct ring bond data 205: ok 1463 # correct ring bond data 205: ok 1464 # correct ring bond data 205: ok 1465 # correct ring bond data 205: ok 1466 # correct ring bond data 205: ok 1467 # correct ring bond data 205: ok 1468 # correct ring bond data 205: ok 1469 # correct ring bond data 205: ok 1470 # SSSR size matches reference 205: ok 1471 # correct SSSR count 205: ok 1472 # ring membership passed 205: ok 1473 # correct SSSR count 205: ok 1474 # ring membership passed 205: ok 1475 # correct SSSR count 205: ok 1476 # ring membership passed 205: ok 1477 # correct SSSR count 205: ok 1478 # ring membership passed 205: ok 1479 # correct SSSR count 205: ok 1480 # ring membership passed 205: ok 1481 # correct SSSR count 205: ok 1482 # ring membership passed 205: ok 1483 # correct SSSR count 205: ok 1484 # ring membership passed 205: ok 1485 # correct SSSR count 205: ok 1486 # ring membership passed 205: ok 1487 # correct SSSR count 205: ok 1488 # ring membership passed 205: ok 1489 # correct SSSR count 205: ok 1490 # ring membership passed 205: ok 1491 # correct SSSR count 205: ok 1492 # ring membership passed 205: ok 1493 # correct SSSR count 205: ok 1494 # ring membership passed 205: ok 1495 # correct SSSR count 205: ok 1496 # ring membership passed 205: ok 1497 # correct SSSR count 205: ok 1498 # ring membership passed 205: ok 1499 # correct SSSR count 205: ok 1500 # ring membership passed 205: ok 1501 # correct ring bond data 205: ok 1502 # correct ring bond data 205: ok 1503 # correct ring bond data 205: ok 1504 # correct ring bond data 205: ok 1505 # correct ring bond data 205: ok 1506 # correct ring bond data 205: ok 1507 # correct ring bond data 205: ok 1508 # correct ring bond data 205: ok 1509 # correct ring bond data 205: ok 1510 # correct ring bond data 205: ok 1511 # correct ring bond data 205: ok 1512 # correct ring bond data 205: ok 1513 # correct ring bond data 205: ok 1514 # correct ring bond data 205: ok 1515 # correct ring bond data 205: ok 1516 # correct ring bond data 205: ok 1517 # correct ring bond data 205: ok 1518 # correct ring bond data 205: ok 1519 # correct ring bond data 205: ok 1520 # SSSR size matches reference 205: ok 1521 # correct SSSR count 205: ok 1522 # ring membership passed 205: ok 1523 # correct SSSR count 205: ok 1524 # ring membership passed 205: ok 1525 # correct SSSR count 205: ok 1526 # ring membership passed 205: ok 1527 # correct SSSR count 205: ok 1528 # ring membership passed 205: ok 1529 # correct SSSR count 205: ok 1530 # ring membership passed 205: ok 1531 # correct SSSR count 205: ok 1532 # ring membership passed 205: ok 1533 # correct SSSR count 205: ok 1534 # ring membership passed 205: ok 1535 # correct SSSR count 205: ok 1536 # ring membership passed 205: ok 1537 # correct SSSR count 205: ok 1538 # ring membership passed 205: ok 1539 # correct SSSR count 205: ok 1540 # ring membership passed 205: ok 1541 # correct SSSR count 205: ok 1542 # ring membership passed 205: ok 1543 # correct SSSR count 205: ok 1544 # ring membership passed 205: ok 1545 # correct SSSR count 205: ok 1546 # ring membership passed 205: ok 1547 # correct SSSR count 205: ok 1548 # ring membership passed 205: ok 1549 # correct SSSR count 205: ok 1550 # ring membership passed 205: ok 1551 # correct SSSR count 205: ok 1552 # ring membership passed 205: ok 1553 # correct SSSR count 205: ok 1554 # ring membership passed 205: ok 1555 # correct SSSR count 205: ok 1556 # ring membership passed 205: ok 1557 # correct ring bond data 205: ok 1558 # correct ring bond data 205: ok 1559 # correct ring bond data 205: ok 1560 # correct ring bond data 205: ok 1561 # correct ring bond data 205: ok 1562 # correct ring bond data 205: ok 1563 # correct ring bond data 205: ok 1564 # correct ring bond data 205: ok 1565 # correct ring bond data 205: ok 1566 # correct ring bond data 205: ok 1567 # correct ring bond data 205: ok 1568 # SSSR size matches reference 205: ok 1569 # correct SSSR count 205: ok 1570 # ring membership passed 205: ok 1571 # correct SSSR count 205: ok 1572 # ring membership passed 205: ok 1573 # correct SSSR count 205: ok 1574 # ring membership passed 205: ok 1575 # correct SSSR count 205: ok 1576 # ring membership passed 205: ok 1577 # correct SSSR count 205: ok 1578 # ring membership passed 205: ok 1579 # correct SSSR count 205: ok 1580 # ring membership passed 205: ok 1581 # correct SSSR count 205: ok 1582 # ring membership passed 205: ok 1583 # correct SSSR count 205: ok 1584 # ring membership passed 205: ok 1585 # correct SSSR count 205: ok 1586 # ring membership passed 205: ok 1587 # correct SSSR count 205: ok 1588 # ring membership passed 205: ok 1589 # correct SSSR count 205: ok 1590 # ring membership passed 205: ok 1591 # correct SSSR count 205: ok 1592 # ring membership passed 205: ok 1593 # correct ring bond data 205: ok 1594 # correct ring bond data 205: ok 1595 # correct ring bond data 205: ok 1596 # correct ring bond data 205: ok 1597 # correct ring bond data 205: ok 1598 # correct ring bond data 205: ok 1599 # correct ring bond data 205: ok 1600 # correct ring bond data 205: ok 1601 # correct ring bond data 205: ok 1602 # correct ring bond data 205: ok 1603 # correct ring bond data 205: ok 1604 # correct ring bond data 205: ok 1605 # correct ring bond data 205: ok 1606 # correct ring bond data 205: ok 1607 # correct ring bond data 205: ok 1608 # correct ring bond data 205: ok 1609 # correct ring bond data 205: ok 1610 # correct ring bond data 205: ok 1611 # correct ring bond data 205: ok 1612 # SSSR size matches reference 205: ok 1613 # correct SSSR count 205: ok 1614 # ring membership passed 205: ok 1615 # correct SSSR count 205: ok 1616 # ring membership passed 205: ok 1617 # correct SSSR count 205: ok 1618 # ring membership passed 205: ok 1619 # correct SSSR count 205: ok 1620 # ring membership passed 205: ok 1621 # correct SSSR count 205: ok 1622 # ring membership passed 205: ok 1623 # correct SSSR count 205: ok 1624 # ring membership passed 205: ok 1625 # correct SSSR count 205: ok 1626 # ring membership passed 205: ok 1627 # correct SSSR count 205: ok 1628 # ring membership passed 205: ok 1629 # correct SSSR count 205: ok 1630 # ring membership passed 205: ok 1631 # correct SSSR count 205: ok 1632 # ring membership passed 205: ok 1633 # correct SSSR count 205: ok 1634 # ring membership passed 205: ok 1635 # correct SSSR count 205: ok 1636 # ring membership passed 205: ok 1637 # correct SSSR count 205: ok 1638 # ring membership passed 205: ok 1639 # correct SSSR count 205: ok 1640 # ring membership passed 205: ok 1641 # correct SSSR count 205: ok 1642 # ring membership passed 205: ok 1643 # correct SSSR count 205: ok 1644 # ring membership passed 205: ok 1645 # correct SSSR count 205: ok 1646 # ring membership passed 205: ok 1647 # correct SSSR count 205: ok 1648 # ring membership passed 205: ok 1649 # correct SSSR count 205: ok 1650 # ring membership passed 205: ok 1651 # correct ring bond data 205: ok 1652 # correct ring bond data 205: ok 1653 # correct ring bond data 205: ok 1654 # correct ring bond data 205: ok 1655 # correct ring bond data 205: ok 1656 # correct ring bond data 205: ok 1657 # correct ring bond data 205: ok 1658 # correct ring bond data 205: ok 1659 # correct ring bond data 205: ok 1660 # correct ring bond data 205: ok 1661 # correct ring bond data 205: ok 1662 # correct ring bond data 205: ok 1663 # correct ring bond data 205: ok 1664 # correct ring bond data 205: ok 1665 # correct ring bond data 205: ok 1666 # correct ring bond data 205: ok 1667 # correct ring bond data 205: ok 1668 # correct ring bond data 205: ok 1669 # correct ring bond data 205: ok 1670 # SSSR size matches reference 205: ok 1671 # correct SSSR count 205: ok 1672 # ring membership passed 205: ok 1673 # correct SSSR count 205: ok 1674 # ring membership passed 205: ok 1675 # correct SSSR count 205: ok 1676 # ring membership passed 205: ok 1677 # correct SSSR count 205: ok 1678 # ring membership passed 205: ok 1679 # correct SSSR count 205: ok 1680 # ring membership passed 205: ok 1681 # correct SSSR count 205: ok 1682 # ring membership passed 205: ok 1683 # correct SSSR count 205: ok 1684 # ring membership passed 205: ok 1685 # correct SSSR count 205: ok 1686 # ring membership passed 205: ok 1687 # correct SSSR count 205: ok 1688 # ring membership passed 205: ok 1689 # correct SSSR count 205: ok 1690 # ring membership passed 205: ok 1691 # correct SSSR count 205: ok 1692 # ring membership passed 205: ok 1693 # correct SSSR count 205: ok 1694 # ring membership passed 205: ok 1695 # correct SSSR count 205: ok 1696 # ring membership passed 205: ok 1697 # correct SSSR count 205: ok 1698 # ring membership passed 205: ok 1699 # correct SSSR count 205: ok 1700 # ring membership passed 205: ok 1701 # correct SSSR count 205: ok 1702 # ring membership passed 205: ok 1703 # correct SSSR count 205: ok 1704 # ring membership passed 205: ok 1705 # correct SSSR count 205: ok 1706 # ring membership passed 205: ok 1707 # correct SSSR count 205: ok 1708 # ring membership passed 205: ok 1709 # correct ring bond data 205: ok 1710 # correct ring bond data 205: ok 1711 # correct ring bond data 205: ok 1712 # correct ring bond data 205: ok 1713 # correct ring bond data 205: ok 1714 # correct ring bond data 205: ok 1715 # correct ring bond data 205: ok 1716 # correct ring bond data 205: ok 1717 # correct ring bond data 205: ok 1718 # correct ring bond data 205: ok 1719 # correct ring bond data 205: ok 1720 # correct ring bond data 205: ok 1721 # correct ring bond data 205: ok 1722 # correct ring bond data 205: ok 1723 # correct ring bond data 205: ok 1724 # correct ring bond data 205: ok 1725 # correct ring bond data 205: ok 1726 # correct ring bond data 205: ok 1727 # correct ring bond data 205: ok 1728 # correct ring bond data 205: ok 1729 # correct ring bond data 205: ok 1730 # correct ring bond data 205: ok 1731 # correct ring bond data 205: ok 1732 # SSSR size matches reference 205: ok 1733 # correct SSSR count 205: ok 1734 # ring membership passed 205: ok 1735 # correct SSSR count 205: ok 1736 # ring membership passed 205: ok 1737 # correct SSSR count 205: ok 1738 # ring membership passed 205: ok 1739 # correct SSSR count 205: ok 1740 # ring membership passed 205: ok 1741 # correct SSSR count 205: ok 1742 # ring membership passed 205: ok 1743 # correct SSSR count 205: ok 1744 # ring membership passed 205: ok 1745 # correct SSSR count 205: ok 1746 # ring membership passed 205: ok 1747 # correct SSSR count 205: ok 1748 # ring membership passed 205: ok 1749 # correct SSSR count 205: ok 1750 # ring membership passed 205: ok 1751 # correct SSSR count 205: ok 1752 # ring membership passed 205: ok 1753 # correct SSSR count 205: ok 1754 # ring membership passed 205: ok 1755 # correct SSSR count 205: ok 1756 # ring membership passed 205: ok 1757 # correct SSSR count 205: ok 1758 # ring membership passed 205: ok 1759 # correct SSSR count 205: ok 1760 # ring membership passed 205: ok 1761 # correct SSSR count 205: ok 1762 # ring membership passed 205: ok 1763 # correct SSSR count 205: ok 1764 # ring membership passed 205: ok 1765 # correct SSSR count 205: ok 1766 # ring membership passed 205: ok 1767 # correct SSSR count 205: ok 1768 # ring membership passed 205: ok 1769 # correct SSSR count 205: ok 1770 # ring membership passed 205: ok 1771 # correct SSSR count 205: ok 1772 # ring membership passed 205: ok 1773 # correct SSSR count 205: ok 1774 # ring membership passed 205: ok 1775 # correct ring bond data 205: ok 1776 # correct ring bond data 205: ok 1777 # correct ring bond data 205: ok 1778 # correct ring bond data 205: ok 1779 # correct ring bond data 205: ok 1780 # correct ring bond data 205: ok 1781 # correct ring bond data 205: ok 1782 # correct ring bond data 205: ok 1783 # correct ring bond data 205: ok 1784 # correct ring bond data 205: ok 1785 # correct ring bond data 205: ok 1786 # correct ring bond data 205: ok 1787 # correct ring bond data 205: ok 1788 # correct ring bond data 205: ok 1789 # correct ring bond data 205: ok 1790 # correct ring bond data 205: ok 1791 # SSSR size matches reference 205: ok 1792 # correct SSSR count 205: ok 1793 # ring membership passed 205: ok 1794 # correct SSSR count 205: ok 1795 # ring membership passed 205: ok 1796 # correct SSSR count 205: ok 1797 # ring membership passed 205: ok 1798 # correct SSSR count 205: ok 1799 # ring membership passed 205: ok 1800 # correct SSSR count 205: ok 1801 # ring membership passed 205: ok 1802 # correct SSSR count 205: ok 1803 # ring membership passed 205: ok 1804 # correct SSSR count 205: ok 1805 # ring membership passed 205: ok 1806 # correct SSSR count 205: ok 1807 # ring membership passed 205: ok 1808 # correct SSSR count 205: ok 1809 # ring membership passed 205: ok 1810 # correct SSSR count 205: ok 1811 # ring membership passed 205: ok 1812 # correct SSSR count 205: ok 1813 # ring membership passed 205: ok 1814 # correct SSSR count 205: ok 1815 # ring membership passed 205: ok 1816 # correct SSSR count 205: ok 1817 # ring membership passed 205: ok 1818 # correct SSSR count 205: ok 1819 # ring membership passed 205: ok 1820 # correct SSSR count 205: ok 1821 # ring membership passed 205: ok 1822 # correct SSSR count 205: ok 1823 # ring membership passed 205: ok 1824 # correct ring bond data 205: ok 1825 # correct ring bond data 205: ok 1826 # correct ring bond data 205: ok 1827 # correct ring bond data 205: ok 1828 # correct ring bond data 205: ok 1829 # correct ring bond data 205: ok 1830 # correct ring bond data 205: ok 1831 # correct ring bond data 205: ok 1832 # correct ring bond data 205: ok 1833 # correct ring bond data 205: ok 1834 # correct ring bond data 205: ok 1835 # correct ring bond data 205: ok 1836 # correct ring bond data 205: ok 1837 # correct ring bond data 205: ok 1838 # correct ring bond data 205: ok 1839 # correct ring bond data 205: ok 1840 # SSSR size matches reference 205: ok 1841 # correct SSSR count 205: ok 1842 # ring membership passed 205: ok 1843 # correct SSSR count 205: ok 1844 # ring membership passed 205: ok 1845 # correct SSSR count 205: ok 1846 # ring membership passed 205: ok 1847 # correct SSSR count 205: ok 1848 # ring membership passed 205: ok 1849 # correct SSSR count 205: ok 1850 # ring membership passed 205: ok 1851 # correct SSSR count 205: ok 1852 # ring membership passed 205: ok 1853 # correct SSSR count 205: ok 1854 # ring membership passed 205: ok 1855 # correct SSSR count 205: ok 1856 # ring membership passed 205: ok 1857 # correct SSSR count 205: ok 1858 # ring membership passed 205: ok 1859 # correct SSSR count 205: ok 1860 # ring membership passed 205: ok 1861 # correct SSSR count 205: ok 1862 # ring membership passed 205: ok 1863 # correct SSSR count 205: ok 1864 # ring membership passed 205: ok 1865 # correct SSSR count 205: ok 1866 # ring membership passed 205: ok 1867 # correct SSSR count 205: ok 1868 # ring membership passed 205: ok 1869 # correct SSSR count 205: ok 1870 # ring membership passed 205: ok 1871 # correct SSSR count 205: ok 1872 # ring membership passed 205: ok 1873 # correct ring bond data 205: ok 1874 # correct ring bond data 205: ok 1875 # correct ring bond data 205: ok 1876 # correct ring bond data 205: ok 1877 # correct ring bond data 205: ok 1878 # correct ring bond data 205: ok 1879 # correct ring bond data 205: ok 1880 # correct ring bond data 205: ok 1881 # correct ring bond data 205: ok 1882 # correct ring bond data 205: ok 1883 # correct ring bond data 205: ok 1884 # correct ring bond data 205: ok 1885 # correct ring bond data 205: ok 1886 # correct ring bond data 205: ok 1887 # correct ring bond data 205: ok 1888 # correct ring bond data 205: ok 1889 # SSSR size matches reference 205: ok 1890 # correct SSSR count 205: ok 1891 # ring membership passed 205: ok 1892 # correct SSSR count 205: ok 1893 # ring membership passed 205: ok 1894 # correct SSSR count 205: ok 1895 # ring membership passed 205: ok 1896 # correct SSSR count 205: ok 1897 # ring membership passed 205: ok 1898 # correct SSSR count 205: ok 1899 # ring membership passed 205: ok 1900 # correct SSSR count 205: ok 1901 # ring membership passed 205: ok 1902 # correct SSSR count 205: ok 1903 # ring membership passed 205: ok 1904 # correct SSSR count 205: ok 1905 # ring membership passed 205: ok 1906 # correct SSSR count 205: ok 1907 # ring membership passed 205: ok 1908 # correct SSSR count 205: ok 1909 # ring membership passed 205: ok 1910 # correct SSSR count 205: ok 1911 # ring membership passed 205: ok 1912 # correct SSSR count 205: ok 1913 # ring membership passed 205: ok 1914 # correct SSSR count 205: ok 1915 # ring membership passed 205: ok 1916 # correct SSSR count 205: ok 1917 # ring membership passed 205: ok 1918 # correct SSSR count 205: ok 1919 # ring membership passed 205: ok 1920 # correct SSSR count 205: ok 1921 # ring membership passed 205: ok 1922 # correct ring bond data 205: ok 1923 # correct ring bond data 205: ok 1924 # correct ring bond data 205: ok 1925 # correct ring bond data 205: ok 1926 # correct ring bond data 205: ok 1927 # correct ring bond data 205: ok 1928 # correct ring bond data 205: ok 1929 # correct ring bond data 205: ok 1930 # correct ring bond data 205: ok 1931 # correct ring bond data 205: ok 1932 # correct ring bond data 205: ok 1933 # correct ring bond data 205: ok 1934 # correct ring bond data 205: ok 1935 # correct ring bond data 205: ok 1936 # correct ring bond data 205: ok 1937 # correct ring bond data 205: ok 1938 # SSSR size matches reference 205: ok 1939 # correct SSSR count 205: ok 1940 # ring membership passed 205: ok 1941 # correct SSSR count 205: ok 1942 # ring membership passed 205: ok 1943 # correct SSSR count 205: ok 1944 # ring membership passed 205: ok 1945 # correct SSSR count 205: ok 1946 # ring membership passed 205: ok 1947 # correct SSSR count 205: ok 1948 # ring membership passed 205: ok 1949 # correct SSSR count 205: ok 1950 # ring membership passed 205: ok 1951 # correct SSSR count 205: ok 1952 # ring membership passed 205: ok 1953 # correct SSSR count 205: ok 1954 # ring membership passed 205: ok 1955 # correct SSSR count 205: ok 1956 # ring membership passed 205: ok 1957 # correct SSSR count 205: ok 1958 # ring membership passed 205: ok 1959 # correct SSSR count 205: ok 1960 # ring membership passed 205: ok 1961 # correct SSSR count 205: ok 1962 # ring membership passed 205: ok 1963 # correct SSSR count 205: ok 1964 # ring membership passed 205: ok 1965 # correct SSSR count 206: 206: # Testing SMARTS... 206: ok 1 # molecule passed tests 206: ok 2 # molecule passed tests 206: ok 3 # molecule passed tests 206: ok 4 # molecule passed tests 206: ok 5 # molecule passed tests 206: ok 6 # molecule passed tests 206: ok 7 # molecule passed tests 206: ok 8 # molecule passed tests 206: ok 9 # molecule passed tests 206: ok 10 # molecule passed tests 206: ok 11 # molecule passed tests 206: ok 12 # molecule passed tests 206: ok 13 # molecule passed tests 206: ok 14 # molecule passed tests 206: ok 15 # molecule passed tests 206: ok 16 # molecule passed tests 206: ok 17 # molecule passed tests 206: ok 18 # molecule passed tests 206: ok 19 # molecule passed tests 206: ok 20 # molecule passed tests 206: ok 21 # molecule passed tests 206: ok 22 # molecule passed tests 206: ok 23 # molecule passed tests 206: ok 24 # molecule passed tests 206: ok 25 # molecule passed tests 206: ok 26 # molecule passed tests 206: ok 27 # molecule passed tests 206: ok 28 # molecule passed tests 206: ok 29 # molecule passed tests 206: ok 30 # molecule passed tests 206: ok 31 # molecule passed tests 206: ok 32 # molecule passed tests 206: ok 33 # molecule passed tests 206: ok 34 # molecule passed tests 206: ok 35 # molecule passed tests 206: ok 36 # molecule passed tests 206: ok 37 # molecule passed tests 206: ok 38 # molecule passed tests 206: ok 39 # molecule passed tests 206: ok 40 # molecule passed tests 206: ok 41 # molecule passed tests 206: ok 42 # molecule passed tests 206: ok 43 # molecule passed tests 206: ok 44 # molecule passed tests 206: ok 45 # molecule passed tests 206: ok 46 # molecule passed tests 206: ok 47 # molecule passed tests 206: ok 48 # molecule passed tests 206: ok 49 # molecule passed tests 206: ok 50 # molecule passed tests 206: ok 51 # molecule passed tests 206: ok 52 # molecule passed tests 206: ok 53 # molecule passed tests 206: ok 54 # molecule passed tests 206: ok 55 # molecule passed tests 206: ok 56 # molecule passed tests 206: ok 57 # molecule passed tests 206: ok 58 # molecule passed tests 206: ok 59 # molecule passed tests 206: ok 60 # molecule passed tests 206: ok 61 # molecule passed tests 206: ok 62 # molecule passed tests 206: ok 63 # molecule passed tests 206: ok 64 # molecule passed tests 206: ok 65 # molecule passed tests 206: ok 66 # molecule passed tests 206: ok 67 # molecule passed tests 206: ok 68 # molecule passed tests 206: ok 69 # molecule passed tests 206: ok 70 # molecule passed tests 206: ok 71 # molecule passed tests 206: ok 72 # molecule passed tests 206: ok 73 # molecule passed tests 206: ok 74 # molecule passed tests 206: ok 75 # molecule passed tests 206: ok 76 # molecule passed tests 206: ok 77 # molecule passed tests 206: ok 78 # molecule passed tests 206: ok 79 # molecule passed tests 206: ok 80 # molecule passed tests 206: ok 81 # molecule passed tests 206: ok 82 # molecule passed tests 206: ok 83 # molecule passed tests 206: ok 84 # molecule passed tests 206: ok 85 # molecule passed tests 206: ok 86 # molecule passed tests 206: ok 87 # molecule passed tests 206: ok 88 # molecule passed tests 206: ok 89 # molecule passed tests 206: ok 90 # molecule passed tests 206: ok 91 # molecule passed tests 206: ok 92 # molecule passed tests 206: ok 93 # molecule passed tests 206: ok 94 # molecule passed tests 206: ok 95 # molecule passed tests 206: ok 96 # molecule passed tests 206: ok 97 # molecule passed tests 206: ok 98 # molecule passed tests 206: ok 99 # molecule passed tests 206: ok 100 # molecule passed tests 206: ok 101 # molecule passed tests 206: ok 102 # molecule passed tests 206: ok 103 # molecule passed tests 206: ok 104 # molecule passed tests 206: ok 105 # molecule passed tests 206: ok 106 # molecule passed tests 206: ok 107 # molecule passed tests 206: ok 108 # molecule passed tests 206: ok 109 # molecule passed tests 206: ok 110 # molecule passed tests 206: ok 111 # molecule passed tests 206: ok 112 # molecule passed tests 206: ok 113 # molecule passed tests 206: ok 114 # molecule passed tests 206: ok 115 # molecule passed tests 206: ok 116 # molecule passed tests 206: ok 117 # molecule passed tests 206: ok 118 # molecule passed tests 206: ok 119 # molecule passed tests 206: ok 120 # molecule passed tests 206: ok 121 # molecule passed tests 206: ok 122 # molecule passed tests 206: ok 123 # molecule passed tests 206: ok 124 # molecule passed tests 206: ok 125 # molecule passed tests 206: ok 126 # molecule passed tests 206: ok 127 # molecule passed tests 206: ok 128 # molecule passed tests 206: ok 129 # molecule passed tests 206: ok 130 # molecule passed tests 206: ok 131 # molecule passed tests 206: ok 132 # molecule passed tests 206: ok 133 # molecule passed tests 206: ok 134 # molecule passed tests 207: # Testing SMARTS Parsing... 207: ok 1 207: ok 2 207: ok 3 207: ok 4 207: ok 5 207: ok 6 207: ok 7 207: ok 8 207: ok 9 207: ok 10 207: ok 11 207: ok 12 207: ok 13 207: ok 14 207: ok 15 207: ok 16 207: ok 17 207: ok 18 207: ok 19 207: ok 20 207: ok 21 207: ok 22 207: ok 23 207: ok 24 207: ok 25 207: ok 26 207: ok 27 207: ok 28 207: ok 29 207: ok 30 207: ok 31 207: ok 32 207: ok 33 207: ok 34 207: ok 35 207: ok 36 207: ok 37 207: ok 38 207: ok 39 207: ok 40 207: ok 41 207: ok 42 207: ok 43 207: ok 44 207: ok 45 207: ok 46 207: ok 47 207: ok 48 207: ok 49 207: ok 50 207: ok 51 207: ok 52 207: ok 53 207: ok 54 207: ok 55 207: ok 56 207: ok 57 207: ok 58 207: ok 59 207: ok 60 207: ok 61 207: ok 62 207: ok 63 207: ok 64 207: ok 65 207: ok 66 207: ok 67 207: ok 68 207: ok 69 207: ok 70 207: ok 71 207: ok 72 207: ok 73 207: ok 74 207: ok 75 207: ok 76 207: ok 77 207: ok 78 207: ok 79 207: ok 80 207: ok 81 207: ok 82 207: ok 83 207: ok 84 207: ok 85 207: ok 86 207: ok 87 207: ok 88 207: ok 89 207: ok 90 207: ok 91 207: ok 92 207: ok 93 207: ok 94 207: ok 95 207: ok 96 207: ok 97 207: ok 98 207: ok 99 207: ok 100 207: ok 101 207: ok 102 207: ok 103 207: ok 104 207: ok 105 207: ok 106 207: ok 107 207: ok 108 207: ok 109 207: ok 110 207: ok 111 207: ok 112 207: ok 113 207: ok 114 207: ok 115 207: ok 116 207: ok 117 207: ok 118 207: ok 119 207: ok 120 207: ok 121 207: ok 122 207: ok 123 207: ok 124 207: ok 125 207: ok 126 207: ok 127 207: ok 128 207: ok 129 207: ok 130 207: ok 131 207: ok 132 207: ok 133 207: ok 134 207: ok 135 207: ok 136 207: ok 137 207: ok 138 207: ok 139 207: ok 140 207: ok 141 207: ok 142 207: ok 143 207: ok 144 207: ok 145 207: ok 146 207: ok 147 207: ok 148 207: ok 149 207: ok 150 207: ok 151 207: ok 152 207: ok 153 207: ok 154 207: ok 155 207: ok 156 207: ok 157 207: ok 158 207: ok 159 207: ok 160 207: ok 161 207: ok 162 207: ok 163 207: ok 164 207: ok 165 207: ok 166 207: ok 167 207: ok 168 207: ok 169 207: ok 170 207: ok 171 207: ok 172 207: ok 173 207: ok 174 207: ok 175 207: ok 176 207: ok 177 207: ok 178 207: ok 179 207: ok 180 207: ok 181 207: ok 182 207: ok 183 207: ok 184 207: ok 185 207: ok 186 207: ok 187 207: ok 188 207: ok 189 207: ok 190 207: ok 191 207: ok 192 207: ok 193 207: ok 194 207: ok 195 207: ok 196 207: ok 197 207: ok 198 207: ok 199 207: ok 200 207: ok 201 207: ok 202 207: ok 203 207: ok 204 207: ok 205 207: ok 206 207: ok 207 207: ok 208 207: ok 209 207: ok 210 207: ok 211 207: ok 212 207: ok 213 207: ok 214 207: ok 215 207: ok 216 207: ok 217 207: ok 218 207: ok 219 207: ok 220 207: ok 221 207: ok 222 207: ok 223 207: ok 224 207: ok 225 207: ok 226 207: ok 227 207: ok 228 207: 1..228 208: 174/229 Test #65: test_lssr_3 ...................... Passed 1.04 sec 175/229 Test #191: test_invalidsmiles_1 ............. Passed 0.19 sec 176/229 Test #193: test_logp_psa_1 .................. Passed 0.18 sec 177/229 Test #196: test_math_3 ...................... Passed 0.17 sec 178/229 Test #198: test_mol_1 ....................... Passed 0.16 sec 179/229 Test #199: test_pdbreadfile_1 ............... Passed 0.15 sec 180/229 Test #207: test_smartsparse_1 ............... Passed 0.11 sec test 211 Start 211: inchiSamples.sdf_Test 211: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" 211: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 211: Environment variables: 211: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 211: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 211: Test timeout computed to be: 1500 test 212 Start 212: inchiSamplesTechMan.sdf_Test 212: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" 212: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 212: Environment variables: 212: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 212: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 212: Test timeout computed to be: 1500 test 213 Start 213: inchiSteffen_PubChem.smi_Test 213: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" 213: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 213: Environment variables: 213: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 213: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 213: Test timeout computed to be: 1500 test 214 Start 214: pytest_babel 214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" 214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 214: Test timeout computed to be: 1500 test 215 Start 215: pytest_sym 215: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" 215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 215: Test timeout computed to be: 1500 test 216 Start 216: pytest_smartssym 216: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_smartssym.cmake" 216: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 216: Test timeout computed to be: 1500 test 217 Start 217: pytest_fastsearch 217: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_fastsearch.cmake" 217: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 217: Test timeout computed to be: 1500 test 218 Start 218: pytest_distgeom 218: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_distgeom.cmake" 218: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 218: Test timeout computed to be: 1500 test 219 Start 219: pytest_unique 219: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake" 219: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 219: Test timeout computed to be: 1500 test 220 Start 220: pytest_kekule 220: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_kekule.cmake" 220: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 220: Test timeout computed to be: 1500 test 221 Start 221: pytest_pdbformat 221: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_pdbformat.cmake" 221: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 221: Test timeout computed to be: 1500 test 222 Start 222: pytest_RInChI 222: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_RInChI.cmake" 222: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 222: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb1_974.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb6_623.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb9_806.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbn_688.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbo_711.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbt_146.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbu_846.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qca_fua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcf_pp1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qco_aae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcw_fns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf0_ti2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf2_ti3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf4_rpd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf5_rpl.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t41_id5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4e_diz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4p_2bh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4r_ahi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4t_dir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5f_dhh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5p_1fh.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t64_tsn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf 61: 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match 173: ok 790 # number of heavy atoms match 173: ok 791 # number of heavy atoms match 173: ok 792 # number of heavy atoms match 173: ok 793 # number of heavy atoms match 173: ok 794 # number of heavy atoms match 173: ok 795 # number of heavy atoms match 173: ok 796 # number of heavy atoms match 173: ok 797 # number of heavy atoms match 173: ok 798 # number of heavy atoms match 173: ok 799 # number of heavy atoms match 173: ok 800 # number of heavy atoms match 173: ok 801 # number of heavy atoms match 173: ok 802 # number of heavy atoms match 173: ok 803 # number of heavy atoms match 173: ok 804 # number of heavy atoms match 173: ok 805 # number of heavy atoms match 173: ok 806 # number of heavy atoms match 173: ok 807 # number of heavy atoms match 173: ok 808 # number of heavy atoms match 173: ok 809 # number of heavy atoms match 173: ok 810 # number of heavy atoms match 173: ok 811 # number of heavy atoms match 173: ok 812 # number of heavy atoms match 173: ok 813 # number of heavy atoms match 173: ok 814 # number of heavy atoms match 173: ok 815 # number of heavy atoms match 173: ok 816 # number of heavy atoms match 173: ok 817 # number of heavy atoms match 173: ok 818 # number of heavy atoms match 173: ok 819 # number of heavy atoms match 173: ok 820 # number of heavy atoms match 173: ok 821 # number of heavy atoms match 173: ok 822 # number of heavy atoms match 173: ok 823 # number of heavy atoms match 173: ok 824 # number of heavy atoms match 173: ok 825 # number of heavy atoms match 173: ok 826 # number of heavy atoms match 173: ok 827 # number of heavy atoms match 173: ok 828 # number of heavy atoms match 173: ok 829 # number of heavy atoms match 173: ok 830 # number of heavy atoms match 173: ok 831 # number of heavy atoms match 173: ok 832 # number of heavy atoms match 173: ok 833 # number of heavy atoms match 173: ok 834 # number of heavy atoms match 173: ok 835 # number of heavy atoms match 173: ok 836 # number of heavy atoms match 173: ok 837 # number of heavy atoms match 173: ok 838 # number of heavy atoms match 173: ok 839 # number of heavy atoms match 173: ok 840 # number of heavy atoms match 173: ok 841 # number of heavy atoms match 173: ok 842 # number of heavy atoms match 173: ok 843 # number of heavy atoms match 173: ok 844 # number of heavy atoms match 173: ok 845 # number of heavy atoms match 173: ok 846 # number of heavy atoms match 173: ok 847 # number of heavy atoms match 173: ok 848 # number of heavy atoms match 173: ok 849 # number of heavy atoms match 173: ok 850 # number of heavy atoms match 173: ok 851 # number of heavy atoms match 173: ok 852 # number of heavy atoms match 173: ok 853 # number of heavy atoms match 173: ok 854 # number of heavy atoms match 173: ok 855 # number of heavy atoms match 173: ok 856 # number of heavy atoms match 173: ok 857 # number of heavy atoms match 173: ok 858 # number of heavy atoms match 173: ok 859 # number of heavy atoms match 173: ok 860 # number of heavy atoms match 173: ok 861 # number of heavy atoms match 173: ok 862 # number of heavy atoms match 173: ok 863 # number of heavy atoms match 173: ok 864 # number of heavy atoms match 173: ok 865 # number of heavy atoms match 173: ok 866 # number of heavy atoms match 173: ok 867 # number of heavy atoms match 173: ok 868 # number of heavy atoms match 173: ok 869 # number of heavy atoms match 173: ok 870 # number of heavy atoms match 173: ok 871 # number of heavy atoms match 173: ok 872 # number of heavy atoms match 173: ok 873 # number of heavy atoms match 173: ok 874 # number of heavy atoms match 173: ok 875 # number of heavy atoms match 173: ok 876 # number of heavy atoms match 173: ok 877 # number of heavy atoms match 173: ok 878 # number of heavy atoms match 173: ok 879 # number of heavy atoms match 173: ok 880 # number of heavy atoms match 173: ok 881 # number of heavy atoms match 173: ok 882 # number of heavy atoms match 173: ok 883 # number of heavy atoms match 173: ok 884 # number of heavy atoms match 173: ok 885 # number of heavy atoms match 173: ok 886 # number of heavy atoms match 173: ok 887 # number of heavy atoms match 173: ok 888 # number of heavy atoms match 173: ok 889 # number of heavy atoms match 173: ok 890 # number of heavy atoms match 173: ok 891 # number of heavy atoms match 173: ok 892 # number of heavy atoms match 173: ok 893 # number of heavy atoms match 173: ok 894 # number of heavy atoms match 173: ok 895 # number of heavy atoms match 173: ok 896 # number of heavy atoms match 173: ok 897 # number of heavy atoms match 173: ok 898 # number of heavy atoms match 173: ok 899 # number of heavy atoms match 173: ok 900 # number of heavy atoms match 173: ok 901 # number of heavy atoms match 173: ok 902 # number of heavy atoms match 173: ok 903 # number of heavy atoms match 173: ok 904 # number of heavy atoms match 173: ok 905 # number of heavy atoms match 173: ok 906 # number of heavy atoms match 173: ok 907 # number of heavy atoms match 173: ok 908 # number of heavy atoms match 173: ok 909 # number of heavy atoms match 173: ok 910 # number of heavy atoms match 173: ok 911 # number of heavy atoms match 173: ok 912 # number of heavy atoms match 173: ok 913 # number of heavy atoms match 173: ok 914 # number of heavy atoms match 173: ok 915 # number of heavy atoms match 173: ok 916 # number of heavy atoms match 173: ok 917 # number of heavy atoms match 173: ok 918 # number of heavy atoms match 173: ok 919 # number of heavy atoms match 173: ok 920 # number of heavy atoms match 173: ok 921 # number of heavy atoms match 173: ok 922 # number of heavy atoms match 173: ok 923 # number of heavy atoms match 173: ok 924 # number of heavy atoms match 173: ok 925 # number of heavy atoms match 173: ok 926 # number of heavy atoms match 173: ok 927 # number of heavy atoms match 173: ok 928 # number of heavy atoms match 173: ok 929 # number of heavy atoms match 173: ok 930 # number of heavy atoms match 173: ok 931 # number of heavy atoms match 173: ok 932 # number of heavy atoms match 173: ok 933 # number of heavy atoms match 173: ok 934 # number of heavy atoms match 173: ok 935 # number of heavy atoms match 173: ok 936 # number of heavy atoms match 173: ok 937 # number of heavy atoms match 173: ok 938 # number of heavy atoms match 173: ok 939 # number of heavy atoms match 173: ok 940 # number of heavy atoms match 173: ok 941 # number of heavy atoms match 173: ok 942 # number of heavy atoms match 173: ok 943 # number of heavy atoms match 173: ok 944 # number of heavy atoms match 173: ok 945 # number of heavy atoms match 173: ok 946 # number of heavy atoms match 173: ok 947 # number of heavy atoms match 173: ok 948 # number of heavy atoms match 173: ok 949 # number of heavy atoms match 173: ok 950 # number of heavy atoms match 173: ok 951 # number of heavy atoms match 173: ok 952 # number of heavy atoms match 173: ok 953 # number of heavy atoms match 173: ok 954 # number of heavy atoms match 173: ok 955 # number of heavy atoms match 173: ok 956 # number of heavy atoms match 173: ok 957 # number of heavy atoms match 173: ok 958 # number of heavy atoms match 173: ok 959 # number of heavy atoms match 173: ok 960 # number of heavy atoms match 173: ok 961 # number of heavy atoms match 173: ok 962 # number of heavy atoms match 173: ok 963 # number of heavy atoms match 173: ok 964 # number of heavy atoms match 173: ok 965 # number of heavy atoms match 173: ok 966 # number of heavy atoms match 173: ok 967 # number of heavy atoms match 173: ok 968 # number of heavy atoms match 173: ok 969 # number of heavy atoms match 173: ok 970 # number of heavy atoms match 173: ok 971 # number of heavy atoms match 173: ok 972 # number of heavy atoms match 173: ok 973 # number of heavy atoms match 173: ok 974 # number of heavy atoms match 173: ok 975 # number of heavy atoms match 173: ok 976 # number of heavy atoms match 173: ok 977 # number of heavy atoms match 173: ok 978 # number of heavy atoms match 173: ok 979 # number of heavy atoms match 173: ok 980 # number of heavy atoms match 173: ok 981 # number of heavy atoms match 173: ok 982 # number of heavy atoms match 173: ok 983 # number of heavy atoms match 173: ok 984 # number of heavy atoms match 173: ok 985 # number of heavy atoms match 173: ok 986 # number of heavy atoms match 173: ok 987 # number of heavy atoms match 173: ok 988 # number of heavy atoms match 173: ok 989 # number of heavy atoms match 173: ok 990 # number of heavy atoms match 173: ok 991 # number of heavy atoms match 173: ok 992 # number of heavy atoms match 173: ok 993 # number of heavy atoms match 173: ok 994 # number of heavy atoms match 173: ok 995 # number of heavy atoms match 173: ok 996 # number of heavy atoms match 173: ok 997 # number of heavy atoms match 173: ok 998 # number of heavy atoms match 174: ok 263 # charge 174: ok 264 # charge 174: ok 265 # charge 174: ok 266 # charge 174: ok 267 # charge 174: ok 268 # charge 174: ok 269 # charge 174: ok 270 # charge 174: ok 271 # charge 174: ok 272 # charge 174: ok 273 # dipole 174: ok 274 # charge 174: ok 275 # charge 174: ok 276 # charge 174: ok 277 # charge 174: ok 278 # charge 174: ok 279 # charge 174: ok 280 # charge 174: ok 281 # charge 174: ok 282 # charge 174: ok 283 # charge 174: ok 284 # charge 174: ok 285 # charge 174: ok 286 # charge 174: ok 287 # charge 174: ok 288 # charge 174: ok 289 # charge 174: ok 290 # charge 174: ok 291 # charge 174: ok 292 # charge 174: ok 293 # charge 174: ok 294 # charge 174: ok 295 # charge 174: ok 296 # charge 174: ok 297 # charge 174: ok 298 # charge 174: ok 299 # charge 174: ok 300 # charge 174: ok 301 # charge 174: ok 302 # charge 174: ok 303 # charge 174: ok 304 # charge 174: ok 305 # charge 174: ok 306 # charge 174: ok 307 # charge 174: ok 308 # charge 174: ok 309 # charge 174: ok 310 # charge 174: ok 311 # charge 174: ok 312 # charge 174: ok 313 # charge 174: ok 314 # charge 174: ok 315 # charge 174: ok 316 # charge 174: ok 317 # charge 174: ok 318 # charge 174: ok 319 # charge 174: ok 320 # charge 174: ok 321 # charge 174: ok 322 # charge 174: ok 323 # charge 174: ok 324 # charge 174: ok 325 # charge 174: ok 326 # charge 174: ok 327 # charge 174: ok 328 # charge 174: ok 329 # charge 174: ok 330 # charge 174: ok 331 # charge 174: ok 332 # charge 174: ok 333 # charge 174: ok 334 # charge 174: ok 335 # charge 174: ok 336 # charge 174: ok 337 # charge 174: ok 338 # charge 174: ok 339 # charge 174: ok 340 # charge 174: ok 341 # charge 174: ok 342 # charge 174: ok 343 # charge 174: ok 344 # charge 174: ok 345 # charge 174: ok 346 # charge 174: ok 347 # charge 174: ok 348 # dipole 174: ok 349 # charge 174: ok 350 # charge 174: ok 351 # charge 174: ok 352 # charge 174: ok 353 # charge 174: ok 354 # charge 174: ok 355 # charge 174: ok 356 # charge 174: ok 357 # charge 174: ok 358 # charge 174: ok 359 # charge 174: ok 360 # charge 174: ok 361 # charge 174: ok 362 # charge 174: ok 363 # charge 174: ok 364 # charge 174: ok 365 # charge 174: ok 366 # charge 174: ok 367 # charge 174: ok 368 # charge 174: ok 369 # charge 174: ok 370 # charge 174: ok 371 # charge 174: ok 372 # charge 174: ok 373 # charge 174: ok 374 # charge 174: ok 375 # charge 174: ok 376 # charge 174: ok 377 # charge 174: ok 378 # charge 174: ok 379 # charge 174: ok 380 # charge 174: ok 381 # charge 174: ok 382 # charge 174: ok 383 # charge 174: ok 384 # charge 174: ok 385 # charge 174: ok 386 # charge 174: ok 387 # charge 174: ok 388 # charge 174: ok 389 # charge 174: ok 390 # charge 174: ok 391 # dipole 174: ok 392 # charge 174: ok 393 # charge 174: ok 394 # charge 174: ok 395 # charge 174: ok 396 # charge 174: ok 397 # charge 174: ok 398 # charge 174: ok 399 # charge 174: ok 400 # charge 174: ok 401 # charge 174: ok 402 # charge 174: ok 403 # charge 174: ok 404 # charge 174: ok 405 # charge 174: ok 406 # charge 174: ok 407 # charge 174: ok 408 # charge 174: ok 409 # charge 174: ok 410 # charge 174: ok 411 # charge 174: ok 412 # charge 174: ok 413 # charge 174: ok 414 # charge 174: ok 415 # charge 174: ok 416 # charge 174: ok 417 # charge 174: ok 418 # charge 174: ok 419 # charge 174: ok 420 # charge 174: ok 421 # charge 174: ok 422 # charge 174: ok 423 # charge 174: ok 424 # charge 174: ok 425 # charge 174: ok 426 # charge 174: ok 427 # charge 174: ok 428 # charge 174: ok 429 # dipole 174: ok 430 # charge 174: ok 431 # charge 174: ok 432 # charge 174: ok 433 # charge 174: ok 434 # charge 174: ok 435 # charge 174: ok 436 # charge 174: ok 437 # charge 174: ok 438 # charge 174: ok 439 # charge 174: ok 440 # charge 174: ok 441 # charge 174: ok 442 # charge 174: ok 443 # charge 174: ok 444 # charge 174: ok 445 # charge 174: ok 446 # charge 174: ok 447 # charge 174: ok 448 # charge 174: ok 449 # charge 174: ok 450 # charge 174: ok 451 # charge 174: ok 452 # charge 174: ok 453 # charge 174: ok 454 # charge 174: ok 455 # charge 174: ok 456 # charge 174: ok 457 # charge 174: ok 458 # charge 174: ok 459 # charge 174: ok 460 # charge 174: ok 461 # charge 174: ok 462 # charge 174: ok 463 # charge 174: ok 464 # charge 174: ok 465 # charge 174: ok 466 # charge 174: ok 467 # charge 174: ok 468 # charge 174: ok 469 # dipole 174: ok 470 # charge 174: ok 471 # charge 174: ok 472 # charge 174: ok 473 # charge 174: ok 474 # charge 174: ok 475 # charge 174: ok 476 # charge 174: ok 477 # charge 174: ok 478 # charge 174: ok 479 # charge 174: ok 480 # charge 174: ok 481 # charge 174: ok 482 # charge 174: ok 483 # charge 174: ok 484 # charge 174: ok 485 # charge 174: ok 486 # charge 174: ok 487 # charge 174: ok 488 # charge 174: ok 489 # charge 174: ok 490 # charge 174: ok 491 # charge 174: ok 492 # charge 174: ok 493 # charge 174: ok 494 # charge 174: ok 495 # charge 174: ok 496 # charge 174: ok 497 # charge 174: ok 498 # charge 174: ok 499 # charge 174: ok 500 # charge 174: ok 501 # charge 174: ok 502 # charge 174: ok 503 # dipole 174: ok 504 # charge 174: ok 505 # charge 174: ok 506 # charge 174: ok 507 # charge 174: ok 508 # charge 174: ok 509 # charge 174: ok 510 # charge 174: ok 511 # charge 174: ok 512 # charge 174: ok 513 # charge 174: ok 514 # charge 174: ok 515 # charge 174: ok 516 # charge 174: ok 517 # charge 174: ok 518 # charge 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00) 177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00) 177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01) 177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01) 177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02) 177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00) 177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00) 177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01) 177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01) 177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02) 177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00) 177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00) 177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09) 177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00) 177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00) 177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01) 177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01) 177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02) 177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00) 177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00) 177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01) 177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01) 177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02) 177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00) 177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00) 177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02) 177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00) 177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02) 177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) 177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) 177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) 177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) 177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) 177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) 177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) 177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) 177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) 177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) 177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) 177: ok 12 # gradients 177: ok 13 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) 177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) 177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) 177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) 177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) 177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) 177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) 177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) 177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) 177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) 177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) 177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) 177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) 177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) 177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) 177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) 177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) 177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) 177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) 177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) 177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) 177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) 177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) 177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) 177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) 177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) 177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) 177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) 177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) 177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) 177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) 177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) 177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) 177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) 177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) 177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) 177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) 177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) 177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) 177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) 177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) 177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) 177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) 177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) 177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) 177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) 177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) 177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) 177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) 177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) 177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) 177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) 177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) 177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) 177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) 177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) 177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) 177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) 177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) 177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) 177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) 177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) 177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) 177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) 177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) 177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) 177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) 177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) 177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) 177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) 177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) 177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) 177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) 177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) 177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) 177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) 177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) 177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) 177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) 177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) 177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) 177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) 177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) 177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) 177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) 177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) 177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) 177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) 177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) 177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) 177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) 177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) 177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) 177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) 177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) 177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) 177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) 177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) 177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) 177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) 177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) 177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) 177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) 177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) 177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) 177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) 177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) 177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) 177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) 177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) 177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) 177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) 177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) 177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) 177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) 177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) 177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) 177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) 177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) 177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) 177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) 177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) 177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) 177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) 177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) 177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) 177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) 177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) 177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) 177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) 177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) 177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) 177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) 177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) 177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) 177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) 177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) 177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) 177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) 177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) 177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) 177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) 177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) 177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) 177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) 177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) 177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) 177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) 177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) 177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) 177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) 177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) 177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) 177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) 177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) 177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) 177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) 177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) 177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) 177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) 177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) 177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) 177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) 177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) 177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) 177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) 177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) 177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) 177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) 177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) 178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) 178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) 178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) 178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) 178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) 178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) 178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) 178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) 178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) 178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) 178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) 178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) 178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) 178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) 178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) 178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) 178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) 178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) 178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) 178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) 178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) 178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) 178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) 178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) 178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) 178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) 178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) 178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) 178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) 178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) 178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) 178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) 178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) 178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) 178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) 178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) 178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) 178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) 178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) 178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) 178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) 178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) 178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) 178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) 178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) 178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) 178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) 178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) 178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) 178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) 178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) 178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) 178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) 178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) 178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) 178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) 178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) 178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) 178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) 178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) 178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) 178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) 178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) 178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) 178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) 178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) 178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) 178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) 178: ok 14 # gradients 178: ok 15 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) 178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) 178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) 178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) 178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) 178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) 178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) 178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) 178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) 178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) 178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) 178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) 178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) 178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) 178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) 178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) 178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) 178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) 178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) 178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) 178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) 178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) 178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) 178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) 178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) 178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) 178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) 178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) 178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) 178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) 178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) 178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) 178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) 178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) 178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) 178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) 178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) 178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) 178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) 178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) 178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) 178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) 178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) 178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) 178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) 178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) 178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) 178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) 178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) 178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) 178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) 178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) 178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) 178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) 178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) 178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) 178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) 178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) 178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) 178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) 178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) 178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) 178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) 178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) 178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) 178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) 178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) 178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) 178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) 178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) 178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) 178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) 178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) 178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) 178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) 178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) 178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) 178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) 178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) 178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) 178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) 178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) 178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) 178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) 178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) 178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) 178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) 178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) 178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) 178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) 178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) 178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) 178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) 178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) 178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) 178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) 178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) 178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) 178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) 178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) 178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) 178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) 178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) 178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) 178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) 178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) 178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) 178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) 185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) 185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) 185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) 185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) 185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) 185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) 185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) 185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) 185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) 185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) 185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) 185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) 185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) 185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) 185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) 185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) 185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) 185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) 185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) 185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) 185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) 185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) 185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) 185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) 185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) 185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) 185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) 185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) 185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) 185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) 185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) 185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) 185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) 185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) 185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) 185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) 185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) 185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) 185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) 185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) 185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) 185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) 185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) 185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) 185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) 185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) 185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) 185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) 185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) 185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) 185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) 185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) 185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) 185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) 185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) 185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) 185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) 185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) 185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) 185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) 185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) 185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) 185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) 185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) 185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) 185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) 185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) 185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) 185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) 185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) 185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) 185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) 185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) 185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) 185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) 185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) 185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) 185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) 185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) 185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) 185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) 185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) 185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) 185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) 185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) 185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) 185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) 185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) 185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) 185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) 185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) 185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) 185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) 185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) 185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) 185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) 185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) 185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) 185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) 185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) 185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) 185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) 185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) 185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) 185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) 185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) 185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) 185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) 185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) 185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) 185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) 185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) 185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) 185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) 185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) 185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) 185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) 185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) 185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) 185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) 185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) 185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) 185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) 185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) 185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) 185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) 185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) 185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) 185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) 185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) 185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) 185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) 185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) 185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) 185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) 185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) 185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) 185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) 185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) 185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) 185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) 185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) 185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) 185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) 185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) 185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) 185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) 185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) 185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) 185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) 185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) 185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) 185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) 185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) 185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) 185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) 185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) 185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) 185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) 185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) 185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) 185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) 185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) 185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) 185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) 185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) 185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) 185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) 185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) 185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) 185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) 185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) 185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) 185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) 185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) 185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) 185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) 185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 18 # gradients 185: ok 19 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) 185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) 185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) 185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) 185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) 185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) 185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) 185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) 185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) 185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) 185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) 185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) 185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) 185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) 185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) 185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) 185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) 185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) 185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) 185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) 185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) 185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) 185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) 185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) 185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) 185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) 185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) 185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) 185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) 185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) 185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) 185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) 185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) 185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) 185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) 185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) 185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) 185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) 185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) 185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) 185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) 185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) 185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) 185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) 185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) 185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) 185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) 185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) 185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) 185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) 185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) 185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) 185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) 185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) 185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) 185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) 185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) 185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) 185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) 185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) 185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) 185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) 185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) 185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) 185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) 185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) 185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) 185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) 185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) 185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) 185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) 185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) 185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) 185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) 185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) 185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) 185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) 185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) 185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) 185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) 185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) 185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) 185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) 185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) 185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) 185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) 185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) 185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) 185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) 185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) 185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) 185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) 185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) 185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) 185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) 185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) 185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) 185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) 185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) 185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) 185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) 185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) 185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 20 # gradients 185: ok 21 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) 185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) 185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) 185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) 185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) 185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) 185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) 185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) 185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) 185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) 185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) 185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) 185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) 185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) 185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) 185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) 185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) 185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) 185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) 185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) 185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) 185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) 185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) 185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) 185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) 185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) 185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) 185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) 185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) 185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) 185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) 185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) 185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) 185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) 185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) 185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) 185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) 185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) 185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) 185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) 185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) 185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) 185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) 185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) 185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) 185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) 185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) 185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) 185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) 185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) 185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 192: ok 598 192: ok 599 192: ok 600 192: ok 601 192: ok 602 192: ok 603 192: ok 604 192: ok 605 192: ok 606 192: ok 607 192: ok 608 192: ok 609 192: ok 610 192: ok 611 192: ok 612 192: ok 613 192: ok 614 192: ok 615 192: ok 616 192: ok 617 192: ok 618 192: ok 619 192: ok 620 192: ok 621 192: ok 622 192: ok 623 192: ok 624 192: ok 625 192: ok 626 192: ok 627 192: ok 628 192: ok 629 192: ok 630 192: ok 631 192: ok 632 192: ok 633 192: ok 634 192: ok 635 192: ok 636 192: ok 637 192: ok 638 192: ok 639 192: ok 640 192: ok 641 192: ok 642 192: ok 643 192: ok 644 192: ok 645 192: ok 646 192: ok 647 192: ok 648 192: ok 649 192: ok 650 192: ok 651 192: ok 652 192: ok 653 192: ok 654 192: ok 655 192: ok 656 192: ok 657 192: ok 658 192: ok 659 192: ok 660 192: ok 661 192: ok 662 192: ok 663 192: ok 664 192: ok 665 192: ok 666 192: ok 667 192: ok 668 192: ok 669 192: ok 670 192: ok 671 192: ok 672 192: ok 673 192: ok 674 192: ok 675 192: ok 676 192: ok 677 192: ok 678 192: ok 679 192: ok 680 192: ok 681 192: ok 682 192: ok 683 192: ok 684 192: ok 685 192: ok 686 192: ok 687 192: ok 688 192: ok 689 192: ok 690 192: ok 691 192: ok 692 192: ok 693 192: ok 694 192: ok 695 192: ok 696 192: ok 697 192: ok 698 192: ok 699 192: ok 700 192: ok 701 192: ok 702 192: ok 703 192: ok 704 192: ok 705 192: ok 706 192: ok 707 192: ok 708 192: ok 709 192: ok 710 192: ok 711 192: ok 712 192: ok 713 192: ok 714 192: ok 715 192: ok 716 192: ok 717 192: ok 718 192: ok 719 192: ok 720 192: ok 721 192: ok 722 192: ok 723 192: ok 724 192: ok 725 192: ok 726 192: ok 727 192: ok 728 192: ok 729 192: ok 730 192: ok 731 192: ok 732 192: ok 733 192: ok 734 192: ok 735 192: ok 736 192: ok 737 192: ok 738 192: ok 739 192: ok 740 192: ok 741 192: ok 742 192: ok 743 192: ok 744 192: ok 745 192: ok 746 192: ok 747 192: ok 748 192: ok 749 192: ok 750 192: ok 751 192: ok 752 192: ok 753 192: ok 754 192: ok 755 192: ok 756 192: ok 757 192: ok 758 192: ok 759 192: ok 760 192: ok 761 192: ok 762 192: ok 763 192: ok 764 192: ok 765 192: ok 766 192: ok 767 192: ok 768 192: ok 769 192: ok 770 192: ok 771 192: ok 772 192: ok 773 192: ok 774 192: ok 775 192: ok 776 192: ok 777 192: ok 778 192: ok 779 192: ok 780 192: ok 781 192: ok 782 192: ok 783 192: ok 784 192: ok 785 192: ok 786 192: ok 787 192: ok 788 192: ok 789 192: ok 790 192: ok 791 192: ok 792 192: ok 793 192: ok 794 192: ok 795 192: ok 796 192: ok 797 192: ok 798 192: ok 799 192: ok 800 192: ok 801 192: ok 802 192: ok 803 192: ok 804 192: ok 805 192: ok 806 192: ok 807 192: ok 808 192: ok 809 192: ok 810 192: ok 811 192: ok 812 192: ok 813 192: ok 814 192: ok 815 192: ok 816 192: ok 817 192: ok 818 192: ok 819 192: ok 820 192: ok 821 192: ok 822 192: ok 823 192: ok 824 192: ok 825 192: ok 826 192: ok 827 192: ok 828 192: ok 829 192: ok 830 192: ok 831 192: ok 832 192: ok 833 192: ok 834 192: ok 835 192: ok 836 192: ok 837 192: ok 838 192: ok 839 192: ok 840 192: ok 841 192: ok 842 192: ok 843 192: ok 844 192: ok 845 192: ok 846 192: ok 847 192: ok 848 192: ok 849 192: ok 850 192: ok 851 192: ok 852 192: ok 853 192: ok 854 192: ok 855 192: ok 856 192: ok 857 192: ok 858 192: ok 859 192: ok 860 192: ok 861 192: ok 862 192: ok 863 192: ok 864 192: ok 865 192: ok 866 192: ok 867 192: ok 868 192: ok 869 192: ok 870 192: ok 871 192: ok 872 192: ok 873 192: ok 874 192: ok 875 192: ok 876 192: ok 877 192: ok 878 192: ok 879 192: ok 880 192: ok 881 192: ok 882 192: ok 883 192: ok 884 192: ok 885 192: ok 886 192: ok 887 192: ok 888 192: ok 889 192: ok 890 192: ok 891 192: ok 892 192: ok 893 192: ok 894 192: ok 895 192: ok 896 192: ok 897 192: ok 898 192: ok 899 192: ok 900 192: ok 901 192: ok 902 192: ok 903 192: ok 904 192: ok 905 192: ok 906 192: ok 907 192: ok 908 192: ok 909 192: ok 910 192: ok 911 192: ok 912 192: ok 913 192: ok 914 192: ok 915 192: ok 916 192: ok 917 192: ok 918 192: ok 919 192: ok 920 192: ok 921 192: ok 922 192: ok 923 192: ok 924 192: ok 925 192: ok 926 192: ok 927 192: ok 928 192: ok 929 192: ok 930 192: ok 931 192: ok 932 192: ok 933 192: ok 934 192: ok 935 192: ok 936 192: ok 937 192: ok 938 192: ok 939 192: ok 940 192: ok 941 192: ok 942 192: ok 943 192: ok 944 192: ok 945 192: ok 946 192: ok 947 192: ok 948 192: ok 949 192: ok 950 192: ok 951 192: ok 952 192: ok 953 192: ok 954 192: ok 955 192: ok 956 192: ok 957 192: ok 958 192: ok 959 192: ok 960 192: ok 961 192: ok 962 192: ok 963 192: ok 964 192: ok 965 192: ok 966 192: ok 967 192: ok 968 192: ok 969 192: ok 970 192: ok 971 192: ok 972 192: ok 973 192: ok 974 192: ok 975 192: ok 976 192: ok 977 192: ok 978 192: ok 979 192: ok 980 192: ok 981 192: ok 982 192: ok 983 192: ok 984 192: ok 985 192: ok 986 192: ok 987 192: ok 988 192: ok 989 192: ok 990 192: ok 991 192: ok 992 192: ok 993 192: ok 994 192: ok 995 192: ok 996 192: ok 997 192: ok 998 192: ok 999 192: ok 1000 192: ok 1001 192: ok 1002 192: ok 1003 192: ok 1004 192: ok 1005 192: ok 1006 192: ok 1007 192: ok 1008 192: ok 1009 192: ok 1010 192: ok 1011 192: ok 1012 192: ok 1013 192: ok 1014 192: ok 1015 192: ok 1016 192: ok 1017 192: ok 1018 192: ok 1019 192: ok 1020 192: ok 1021 192: ok 1022 192: ok 1023 192: ok 1024 192: ok 1025 192: ok 1026 192: ok 1027 192: ok 1028 192: ok 1029 192: ok 1030 192: ok 1031 192: ok 1032 192: ok 1033 192: ok 1034 192: ok 1035 192: ok 1036 192: ok 1037 192: ok 1038 192: ok 1039 192: ok 1040 192: ok 1041 192: ok 1042 192: ok 1043 192: ok 1044 192: ok 1045 192: ok 1046 192: ok 1047 192: ok 1048 192: ok 1049 192: ok 1050 192: ok 1051 192: ok 1052 192: ok 1053 192: ok 1054 192: ok 1055 192: ok 1056 192: ok 1057 192: ok 1058 192: ok 1059 192: ok 1060 192: ok 1061 192: ok 1062 192: ok 1063 192: ok 1064 192: ok 1065 192: ok 1066 192: ok 1067 192: ok 1068 192: ok 1069 192: ok 1070 192: ok 1071 192: ok 1072 192: ok 1073 192: ok 1074 192: ok 1075 192: ok 1076 192: ok 1077 192: ok 1078 192: ok 1079 192: ok 1080 192: ok 1081 192: ok 1082 192: ok 1083 192: ok 1084 192: ok 1085 192: ok 1086 192: ok 1087 192: ok 1088 192: ok 1089 192: ok 1090 192: ok 1091 192: ok 1092 192: ok 1093 192: ok 1094 192: ok 1095 192: ok 1096 192: ok 1097 192: ok 1098 192: ok 1099 192: ok 1100 192: ok 1101 192: ok 1102 192: ok 1103 192: ok 1104 192: ok 1105 192: ok 1106 192: ok 1107 192: ok 1108 192: ok 1109 192: ok 1110 192: ok 1111 192: ok 1112 192: ok 1113 192: ok 1114 192: ok 1115 192: ok 1116 192: ok 1117 192: ok 1118 192: ok 1119 192: ok 1120 192: ok 1121 192: ok 1122 192: ok 1123 192: ok 1124 192: ok 1125 192: ok 1126 192: ok 1127 192: ok 1128 192: ok 1129 192: ok 1130 192: ok 1131 192: ok 1132 192: ok 1133 192: ok 1134 192: ok 1135 192: ok 1136 192: ok 1137 192: ok 1138 192: ok 1139 192: ok 1140 192: ok 1141 192: ok 1142 192: ok 1143 192: ok 1144 192: ok 1145 192: ok 1146 192: ok 1147 192: ok 1148 192: ok 1149 192: ok 1150 192: ok 1151 192: ok 1152 192: ok 1153 192: ok 1154 192: ok 1155 192: ok 1156 192: ok 1157 192: ok 1158 192: ok 1159 192: ok 1160 192: ok 1161 192: ok 1162 192: ok 1163 192: ok 1164 192: ok 1165 192: ok 1166 192: ok 1167 192: ok 1168 192: ok 1169 192: ok 1170 192: ok 1171 192: ok 1172 192: ok 1173 192: ok 1174 192: ok 1175 192: ok 1176 192: ok 1177 192: ok 1178 192: ok 1179 192: ok 1180 192: ok 1181 192: ok 1182 192: ok 1183 192: ok 1184 192: ok 1185 192: ok 1186 192: ok 1187 192: ok 1188 192: ok 1189 192: ok 1190 192: ok 1191 192: ok 1192 192: ok 1193 192: ok 1194 192: ok 1195 192: ok 1196 192: ok 1197 192: ok 1198 192: ok 1199 192: ok 1200 192: ok 1201 192: ok 1202 192: ok 1203 192: ok 1204 192: ok 1205 192: ok 1206 192: ok 1207 192: ok 1208 192: ok 1209 192: ok 1210 192: ok 1211 192: ok 1212 192: ok 1213 192: ok 1214 192: ok 1215 192: ok 1216 192: ok 1217 192: ok 1218 192: ok 1219 192: ok 1220 192: ok 1221 192: ok 1222 192: ok 1223 192: ok 1224 192: ok 1225 192: ok 1226 192: ok 1227 192: ok 1228 192: ok 1229 192: ok 1230 192: ok 1231 192: ok 1232 192: ok 1233 192: ok 1234 192: ok 1235 192: ok 1236 192: ok 1237 192: ok 1238 192: ok 1239 192: ok 1240 192: ok 1241 192: ok 1242 192: ok 1243 192: ok 1244 192: ok 1245 192: ok 1246 192: ok 1247 192: ok 1248 192: ok 1249 192: ok 1250 192: ok 1251 192: ok 1252 192: ok 1253 192: ok 1254 192: ok 1255 192: ok 1256 192: ok 1257 192: ok 1258 192: ok 1259 192: ok 1260 192: ok 1261 192: ok 1262 192: ok 1263 192: ok 1264 192: ok 1265 192: ok 1266 192: ok 1267 192: ok 1268 192: ok 1269 192: ok 1270 192: ok 1271 192: ok 1272 192: ok 1273 192: ok 1274 192: ok 1275 192: ok 1276 192: ok 1277 192: ok 1278 192: ok 1279 192: ok 1280 192: ok 1281 192: ok 1282 192: ok 1283 192: ok 1284 192: ok 1285 192: ok 1286 192: ok 1287 192: ok 1288 192: ok 1289 192: ok 1290 192: ok 1291 192: ok 1292 192: ok 1293 192: ok 1294 192: ok 1295 192: ok 1296 192: ok 1297 192: ok 1298 192: ok 1299 192: ok 1300 192: ok 1301 192: ok 1302 192: ok 1303 192: ok 1304 192: ok 1305 192: ok 1306 192: ok 1307 192: ok 1308 192: ok 1309 192: ok 1310 192: ok 1311 192: ok 1312 192: ok 1313 192: ok 1314 192: ok 1315 192: ok 1316 192: ok 1317 192: ok 1318 192: ok 1319 192: ok 1320 192: ok 1321 192: ok 1322 192: ok 1323 192: ok 1324 192: ok 1325 192: ok 1326 192: ok 1327 192: ok 1328 192: ok 1329 192: ok 1330 192: ok 1331 192: ok 1332 192: ok 1333 192: ok 1334 192: ok 1335 192: ok 1336 192: ok 1337 192: ok 1338 192: ok 1339 192: ok 1340 192: ok 1341 192: ok 1342 192: 1..1342 181/229 Test #192: test_iterators_1 ................. Passed 0.25 sec 194: ok 7819 194: ok 7820 194: ok 7821 194: ok 7822 194: ok 7823 194: ok 7824 194: ok 7825 194: ok 7826 194: ok 7827 194: ok 7828 194: ok 7829 194: ok 7830 194: ok 7831 194: ok 7832 194: ok 7833 194: ok 7834 194: ok 7835 194: ok 7836 194: ok 7837 194: ok 7838 194: ok 7839 194: ok 7840 194: ok 7841 194: ok 7842 194: ok 7843 194: ok 7844 194: ok 7845 194: ok 7846 194: ok 7847 194: ok 7848 194: ok 7849 194: ok 7850 194: ok 7851 194: ok 7852 194: ok 7853 194: ok 7854 194: ok 7855 194: ok 7856 194: ok 7857 194: ok 7858 194: ok 7859 194: ok 7860 194: ok 7861 194: ok 7862 194: ok 7863 194: ok 7864 194: ok 7865 194: ok 7866 194: ok 7867 194: ok 7868 194: ok 7869 194: ok 7870 194: ok 7871 194: ok 7872 194: ok 7873 194: ok 7874 194: ok 7875 194: ok 7876 194: ok 7877 194: ok 7878 194: ok 7879 194: ok 7880 194: ok 7881 194: ok 7882 194: ok 7883 194: ok 7884 194: ok 7885 194: ok 7886 194: ok 7887 194: ok 7888 194: ok 7889 194: ok 7890 194: ok 7891 194: ok 7892 194: ok 7893 194: ok 7894 194: ok 7895 194: ok 7896 194: ok 7897 194: ok 7898 194: ok 7899 194: ok 7900 194: ok 7901 194: ok 7902 194: ok 7903 194: ok 7904 194: ok 7905 194: ok 7906 194: ok 7907 194: ok 7908 194: ok 7909 194: ok 7910 194: ok 7911 194: ok 7912 194: ok 7913 194: ok 7914 194: ok 7915 194: ok 7916 194: ok 7917 194: ok 7918 194: ok 7919 194: ok 7920 194: ok 7921 194: ok 7922 194: ok 7923 194: ok 7924 194: ok 7925 194: ok 7926 194: ok 7927 194: ok 7928 194: ok 7929 194: ok 7930 194: ok 7931 194: ok 7932 194: ok 7933 194: ok 7934 194: ok 7935 194: ok 7936 194: ok 7937 194: ok 7938 194: ok 7939 194: ok 7940 194: ok 7941 194: ok 7942 194: ok 7943 194: ok 7944 194: ok 7945 194: ok 7946 194: ok 7947 194: ok 7948 194: ok 7949 194: ok 7950 194: ok 7951 194: ok 7952 194: ok 7953 194: ok 7954 194: ok 7955 194: ok 7956 194: ok 7957 194: ok 7958 194: ok 7959 194: ok 7960 194: ok 7961 194: ok 7962 194: ok 7963 194: ok 7964 194: ok 7965 194: ok 7966 194: ok 7967 194: ok 7968 194: ok 7969 194: ok 7970 194: ok 7971 194: ok 7972 194: ok 7973 194: ok 7974 194: ok 7975 194: ok 7976 194: ok 7977 194: ok 7978 194: ok 7979 194: ok 7980 194: ok 7981 194: ok 7982 194: ok 7983 194: ok 7984 194: ok 7985 194: ok 7986 194: ok 7987 194: ok 7988 194: ok 7989 194: ok 7990 194: ok 7991 194: ok 7992 194: ok 7993 194: ok 7994 194: ok 7995 194: ok 7996 194: ok 7997 194: ok 7998 194: ok 7999 194: ok 8000 194: ok 8001 194: ok 8002 194: ok 8003 194: ok 8004 194: ok 8005 194: ok 8006 194: ok 8007 194: ok 8008 194: ok 8009 194: ok 8010 194: ok 8011 194: ok 8012 194: ok 8013 194: ok 8014 194: ok 8015 194: ok 8016 194: ok 8017 194: ok 8018 194: ok 8019 194: ok 8020 194: ok 8021 194: ok 8022 194: ok 8023 194: ok 8024 194: ok 8025 194: ok 8026 194: ok 8027 194: ok 8028 194: ok 8029 194: ok 8030 194: ok 8031 194: ok 8032 194: ok 8033 194: ok 8034 194: ok 8035 194: ok 8036 194: ok 8037 194: ok 8038 194: ok 8039 194: ok 8040 194: ok 8041 194: ok 8042 194: ok 8043 194: ok 8044 194: ok 8045 194: ok 8046 194: ok 8047 194: ok 8048 194: ok 8049 194: ok 8050 194: ok 8051 194: ok 8052 194: ok 8053 194: ok 8054 194: ok 8055 194: ok 8056 194: ok 8057 194: ok 8058 194: ok 8059 194: ok 8060 194: ok 8061 194: ok 8062 194: ok 8063 194: ok 8064 194: ok 8065 194: ok 8066 194: ok 8067 194: ok 8068 194: ok 8069 194: ok 8070 194: ok 8071 194: ok 8072 194: ok 8073 194: ok 8074 194: ok 8075 194: ok 8076 194: ok 8077 194: ok 8078 194: ok 8079 194: ok 8080 194: ok 8081 194: ok 8082 194: ok 8083 194: ok 8084 194: ok 8085 194: ok 8086 194: ok 8087 194: ok 8088 194: ok 8089 194: ok 8090 194: ok 8091 194: ok 8092 194: ok 8093 194: ok 8094 194: ok 8095 194: ok 8096 194: ok 8097 194: ok 8098 194: ok 8099 194: ok 8100 194: ok 8101 194: ok 8102 194: ok 8103 194: ok 8104 194: ok 8105 194: ok 8106 194: ok 8107 194: ok 8108 194: ok 8109 194: ok 8110 194: ok 8111 194: ok 8112 194: ok 8113 194: ok 8114 194: ok 8115 194: ok 8116 194: ok 8117 194: ok 8118 194: ok 8119 194: ok 8120 194: ok 8121 194: ok 8122 194: ok 8123 194: ok 8124 194: ok 8125 194: ok 8126 194: ok 8127 194: ok 8128 194: ok 8129 194: ok 8130 194: ok 8131 194: ok 8132 194: ok 8133 194: ok 8134 194: ok 8135 194: ok 8136 194: ok 8137 194: ok 8138 194: ok 8139 194: ok 8140 194: ok 8141 194: ok 8142 194: ok 8143 194: ok 8144 194: ok 8145 194: ok 8146 194: ok 8147 194: ok 8148 194: ok 8149 194: ok 8150 194: ok 8151 194: ok 8152 194: ok 8153 194: ok 8154 194: ok 8155 194: ok 8156 194: ok 8157 194: ok 8158 194: ok 8159 194: ok 8160 194: ok 8161 194: ok 8162 194: ok 8163 194: ok 8164 194: ok 8165 194: ok 8166 194: ok 8167 194: ok 8168 194: ok 8169 194: ok 8170 194: ok 8171 194: ok 8172 194: ok 8173 194: ok 8174 194: ok 8175 194: ok 8176 194: ok 8177 194: ok 8178 194: ok 8179 194: ok 8180 194: ok 8181 194: ok 8182 194: ok 8183 194: ok 8184 194: ok 8185 194: ok 8186 194: ok 8187 194: ok 8188 194: ok 8189 194: ok 8190 194: ok 8191 194: ok 8192 194: ok 8193 194: ok 8194 194: ok 8195 194: ok 8196 194: ok 8197 194: ok 8198 194: ok 8199 194: ok 8200 194: ok 8201 194: ok 8202 194: ok 8203 194: ok 8204 194: ok 8205 194: ok 8206 194: ok 8207 194: ok 8208 194: ok 8209 194: ok 8210 194: ok 8211 194: ok 8212 194: ok 8213 194: ok 8214 194: ok 8215 194: ok 8216 194: ok 8217 194: ok 8218 194: ok 8219 194: ok 8220 194: ok 8221 194: ok 8222 194: ok 8223 194: ok 8224 194: ok 8225 194: ok 8226 194: ok 8227 194: ok 8228 194: ok 8229 194: ok 8230 194: ok 8231 194: ok 8232 194: ok 8233 194: ok 8234 194: ok 8235 194: ok 8236 194: ok 8237 194: ok 8238 194: ok 8239 194: ok 8240 194: ok 8241 194: ok 8242 194: ok 8243 194: ok 8244 194: ok 8245 194: ok 8246 194: ok 8247 194: ok 8248 194: ok 8249 194: ok 8250 194: ok 8251 194: ok 8252 194: ok 8253 194: ok 8254 194: ok 8255 194: ok 8256 194: ok 8257 194: ok 8258 194: ok 8259 194: ok 8260 194: ok 8261 194: ok 8262 194: ok 8263 194: ok 8264 194: ok 8265 194: ok 8266 194: ok 8267 194: ok 8268 194: ok 8269 194: ok 8270 194: ok 8271 194: ok 8272 194: ok 8273 194: ok 8274 194: ok 8275 194: ok 8276 194: ok 8277 194: ok 8278 194: ok 8279 194: ok 8280 194: ok 8281 194: ok 8282 194: ok 8283 194: ok 8284 194: ok 8285 194: ok 8286 194: ok 8287 194: ok 8288 194: ok 8289 194: ok 8290 194: ok 8291 194: ok 8292 194: ok 8293 194: ok 8294 194: ok 8295 194: ok 8296 194: ok 8297 194: ok 8298 194: ok 8299 194: ok 8300 194: ok 8301 194: ok 8302 194: ok 8303 194: ok 8304 194: ok 8305 194: ok 8306 194: ok 8307 194: ok 8308 194: ok 8309 194: ok 8310 194: ok 8311 194: ok 8312 194: ok 8313 194: ok 8314 194: ok 8315 194: ok 8316 194: ok 8317 194: ok 8318 194: ok 8319 194: ok 8320 194: ok 8321 194: ok 8322 194: ok 8323 194: ok 8324 194: ok 8325 194: ok 8326 194: ok 8327 194: ok 8328 194: ok 8329 194: ok 8330 194: ok 8331 194: ok 8332 194: ok 8333 194: ok 8334 194: ok 8335 194: ok 8336 194: ok 8337 194: ok 8338 194: ok 8339 194: ok 8340 194: ok 8341 194: ok 8342 194: ok 8343 194: ok 8344 194: ok 8345 194: ok 8346 194: ok 8347 194: ok 8348 194: ok 8349 194: ok 8350 194: ok 8351 194: ok 8352 194: ok 8353 194: ok 8354 194: ok 8355 194: ok 8356 194: ok 8357 194: ok 8358 194: ok 8359 194: ok 8360 194: ok 8361 194: ok 8362 194: ok 8363 194: ok 8364 194: ok 8365 194: ok 8366 194: ok 8367 194: ok 8368 194: ok 8369 194: ok 8370 194: ok 8371 194: ok 8372 194: ok 8373 194: ok 8374 194: ok 8375 194: ok 8376 194: ok 8377 194: ok 8378 194: ok 8379 194: ok 8380 194: ok 8381 194: ok 8382 194: ok 8383 194: ok 8384 194: ok 8385 194: ok 8386 194: ok 8387 194: ok 8388 194: ok 8389 194: ok 8390 194: ok 8391 194: ok 8392 194: ok 8393 194: ok 8394 194: ok 8395 194: ok 8396 194: ok 8397 194: ok 8398 194: ok 8399 194: ok 8400 194: ok 8401 194: ok 8402 194: ok 8403 194: ok 8404 194: ok 8405 194: ok 8406 194: ok 8407 194: ok 8408 194: ok 8409 194: ok 8410 194: ok 8411 194: ok 8412 194: ok 8413 194: ok 8414 194: ok 8415 194: ok 8416 194: ok 8417 194: ok 8418 194: ok 8419 194: ok 8420 194: ok 8421 194: ok 8422 194: ok 8423 194: ok 8424 194: ok 8425 194: ok 8426 194: ok 8427 194: ok 8428 194: ok 8429 194: ok 8430 194: ok 8431 194: ok 8432 194: ok 8433 194: ok 8434 194: ok 8435 194: ok 8436 194: ok 8437 194: ok 8438 194: ok 8439 194: ok 8440 194: ok 8441 194: ok 8442 194: ok 8443 194: ok 8444 194: ok 8445 194: ok 8446 194: ok 8447 194: ok 8448 194: ok 8449 194: ok 8450 194: ok 8451 194: ok 8452 194: ok 8453 194: ok 8454 194: ok 8455 194: ok 8456 194: ok 8457 194: ok 8458 194: ok 8459 194: ok 8460 194: ok 8461 194: ok 8462 194: ok 8463 194: ok 8464 194: ok 8465 194: ok 8466 194: ok 8467 194: ok 8468 194: ok 8469 194: ok 8470 194: ok 8471 194: ok 8472 194: ok 8473 194: ok 8474 194: ok 8475 194: ok 8476 194: ok 8477 194: ok 8478 194: ok 8479 194: ok 8480 194: ok 8481 194: ok 8482 194: ok 8483 194: ok 8484 194: ok 8485 194: ok 8486 194: ok 8487 194: ok 8488 194: ok 8489 194: ok 8490 194: ok 8491 194: ok 8492 194: ok 8493 194: ok 8494 194: ok 8495 194: ok 8496 194: ok 8497 194: ok 8498 194: ok 8499 194: ok 8500 194: ok 8501 194: ok 8502 194: ok 8503 194: ok 8504 194: ok 8505 194: ok 8506 194: ok 8507 194: ok 8508 194: ok 8509 194: ok 8510 194: ok 8511 194: ok 8512 194: ok 8513 194: ok 8514 194: ok 8515 194: ok 8516 194: ok 8517 194: ok 8518 194: ok 8519 194: ok 8520 194: ok 8521 194: ok 8522 194: ok 8523 194: ok 8524 194: ok 8525 194: ok 8526 194: ok 8527 194: ok 8528 194: ok 8529 194: ok 8530 194: ok 8531 194: ok 8532 194: ok 8533 194: ok 8534 194: ok 8535 194: ok 8536 194: ok 8537 194: ok 8538 194: ok 8539 194: ok 8540 194: ok 8541 194: ok 8542 194: ok 8543 194: ok 8544 194: ok 8545 194: ok 8546 194: ok 8547 194: ok 8548 194: ok 8549 194: ok 8550 194: ok 8551 194: ok 8552 194: ok 8553 194: ok 8554 194: ok 8555 194: ok 8556 194: ok 8557 194: ok 8558 194: ok 8559 194: ok 8560 194: ok 8561 194: ok 8562 194: ok 8563 194: ok 8564 194: ok 8565 194: ok 8566 194: ok 8567 194: ok 8568 194: ok 8569 194: ok 8570 194: ok 8571 194: ok 8572 194: ok 8573 194: ok 8574 194: ok 8575 194: ok 8576 194: ok 8577 194: ok 8578 194: ok 8579 194: ok 8580 194: ok 8581 194: ok 8582 194: ok 8583 194: ok 8584 194: ok 8585 194: ok 8586 194: ok 8587 194: ok 8588 194: ok 8589 194: ok 8590 194: ok 8591 194: ok 8592 194: ok 8593 194: ok 8594 194: ok 8595 194: ok 8596 194: ok 8597 194: ok 8598 194: ok 8599 194: ok 8600 194: ok 8601 194: ok 8602 194: ok 8603 194: ok 8604 194: ok 8605 194: ok 8606 194: ok 8607 194: ok 8608 194: ok 8609 194: ok 8610 194: ok 8611 194: ok 8612 194: ok 8613 194: ok 8614 194: ok 8615 194: ok 8616 194: ok 8617 194: ok 8618 194: ok 8619 194: ok 8620 194: ok 8621 194: ok 8622 194: ok 8623 194: ok 8624 194: ok 8625 194: ok 8626 194: ok 8627 194: ok 8628 194: ok 8629 194: ok 8630 194: ok 8631 194: ok 8632 194: ok 8633 194: ok 8634 194: ok 8635 194: ok 8636 194: ok 8637 194: ok 8638 194: ok 8639 194: ok 8640 194: ok 8641 194: ok 8642 194: ok 8643 194: ok 8644 194: ok 8645 194: ok 8646 194: ok 8647 194: ok 8648 194: ok 8649 194: ok 8650 194: ok 8651 194: ok 8652 194: ok 8653 194: ok 8654 194: ok 8655 194: ok 8656 194: ok 8657 194: ok 8658 194: ok 8659 194: ok 8660 194: ok 8661 194: ok 8662 194: ok 8663 194: ok 8664 194: ok 8665 194: ok 8666 194: ok 8667 194: ok 8668 194: ok 8669 194: ok 8670 194: ok 8671 194: ok 8672 194: ok 8673 194: ok 8674 194: ok 8675 194: ok 8676 194: ok 8677 194: ok 8678 194: ok 8679 194: ok 8680 194: ok 8681 194: ok 8682 194: ok 8683 194: ok 8684 194: ok 8685 194: ok 8686 194: ok 8687 194: ok 8688 194: ok 8689 194: ok 8690 194: ok 8691 194: ok 8692 194: ok 8693 194: ok 8694 194: ok 8695 194: ok 8696 194: ok 8697 194: ok 8698 194: ok 8699 194: ok 8700 194: ok 8701 194: ok 8702 194: ok 8703 194: ok 8704 194: ok 8705 194: ok 8706 194: ok 8707 194: ok 8708 194: ok 8709 194: ok 8710 194: ok 8711 194: ok 8712 194: ok 8713 194: ok 8714 194: ok 8715 194: ok 8716 194: ok 8717 194: ok 8718 194: ok 8719 194: ok 8720 194: ok 8721 194: ok 8722 194: ok 8723 194: ok 8724 194: ok 8725 194: ok 8726 194: ok 8727 194: ok 8728 194: ok 8729 194: ok 8730 194: ok 8731 194: ok 8732 194: ok 8733 194: ok 8734 194: ok 8735 194: ok 8736 194: ok 8737 194: ok 8738 194: ok 8739 194: ok 8740 194: ok 8741 194: ok 8742 194: ok 8743 194: ok 8744 194: ok 8745 194: ok 8746 194: ok 8747 194: ok 8748 194: ok 8749 194: ok 8750 194: ok 8751 194: ok 8752 194: ok 8753 194: ok 8754 194: ok 8755 194: ok 8756 194: ok 8757 194: ok 8758 194: ok 8759 194: ok 8760 194: ok 8761 194: ok 8762 194: ok 8763 194: ok 8764 194: ok 8765 194: ok 8766 194: ok 8767 194: ok 8768 194: ok 8769 194: ok 8770 194: ok 8771 194: ok 8772 194: ok 8773 194: ok 8774 194: ok 8775 194: ok 8776 194: ok 8777 194: ok 8778 194: ok 8779 194: ok 8780 194: ok 8781 194: ok 8782 194: ok 8783 194: ok 8784 194: ok 8785 194: ok 8786 194: ok 8787 194: ok 8788 194: ok 8789 194: ok 8790 194: ok 8791 194: ok 8792 194: ok 8793 194: ok 8794 194: ok 8795 194: ok 8796 194: ok 8797 194: ok 8798 194: ok 8799 194: ok 8800 194: ok 8801 194: ok 8802 194: ok 8803 194: ok 8804 194: ok 8805 194: ok 8806 194: ok 8807 194: ok 8808 194: ok 8809 194: ok 8810 194: ok 8811 194: ok 8812 194: ok 8813 194: ok 8814 194: ok 8815 194: ok 8816 194: ok 8817 194: ok 8818 194: ok 8819 194: ok 8820 194: ok 8821 194: ok 8822 194: ok 8823 194: ok 8824 194: ok 8825 194: ok 8826 194: ok 8827 194: ok 8828 194: ok 8829 194: ok 8830 194: ok 8831 194: ok 8832 194: ok 8833 194: ok 8834 194: ok 8835 194: ok 8836 194: ok 8837 194: ok 8838 194: ok 8839 194: ok 8840 194: ok 8841 194: ok 8842 194: ok 8843 194: ok 8844 194: ok 8845 194: ok 8846 194: ok 8847 194: ok 8848 194: ok 8849 194: ok 8850 194: ok 8851 194: ok 8852 194: ok 8853 194: ok 8854 194: ok 8855 194: ok 8856 194: ok 8857 194: ok 8858 194: ok 8859 194: ok 8860 194: ok 8861 194: ok 8862 194: ok 8863 194: ok 8864 194: ok 8865 194: ok 8866 194: ok 8867 194: ok 8868 194: ok 8869 194: ok 8870 194: ok 8871 194: ok 8872 194: ok 8873 194: ok 8874 194: ok 8875 194: ok 8876 194: ok 8877 194: ok 8878 194: ok 8879 194: ok 8880 194: ok 8881 194: ok 8882 194: ok 8883 194: ok 8884 194: ok 8885 194: ok 8886 194: ok 8887 194: ok 8888 194: ok 8889 194: ok 8890 194: ok 8891 194: ok 8892 194: ok 8893 194: ok 8894 194: ok 8895 194: ok 8896 194: ok 8897 194: ok 8898 194: ok 8899 194: ok 8900 194: ok 8901 194: ok 8902 194: ok 8903 194: ok 8904 194: ok 8905 194: ok 8906 194: ok 8907 194: ok 8908 194: ok 8909 194: ok 8910 194: ok 8911 194: ok 8912 194: ok 8913 194: ok 8914 194: ok 8915 194: ok 8916 194: ok 8917 194: ok 8918 194: ok 8919 194: ok 8920 194: ok 8921 194: ok 8922 194: ok 8923 194: ok 8924 194: ok 8925 194: ok 8926 194: ok 8927 194: ok 8928 194: ok 8929 194: ok 8930 194: ok 8931 194: ok 8932 194: ok 8933 194: ok 8934 194: ok 8935 194: ok 8936 194: ok 8937 194: ok 8938 194: ok 8939 194: ok 8940 194: ok 8941 194: ok 8942 194: ok 8943 194: ok 8944 194: ok 8945 194: ok 8946 194: ok 8947 194: ok 8948 194: ok 8949 194: ok 8950 194: ok 8951 194: ok 8952 194: ok 8953 194: ok 8954 194: ok 8955 194: ok 8956 194: ok 8957 194: ok 8958 194: ok 8959 194: ok 8960 194: ok 8961 194: ok 8962 194: ok 8963 194: ok 8964 194: ok 8965 194: ok 8966 194: ok 8967 194: ok 8968 194: ok 8969 194: ok 8970 194: ok 8971 194: ok 8972 194: ok 8973 194: ok 8974 194: ok 8975 194: ok 8976 194: ok 8977 194: ok 8978 194: ok 8979 194: ok 8980 194: ok 8981 194: ok 8982 194: ok 8983 194: ok 8984 194: ok 8985 194: ok 8986 194: ok 8987 194: ok 8988 194: ok 8989 194: ok 8990 194: ok 8991 194: ok 8992 194: ok 8993 194: ok 8994 194: ok 8995 194: ok 8996 194: ok 8997 194: ok 8998 194: ok 8999 194: ok 9000 194: ok 9001 194: ok 9002 194: ok 9003 194: ok 9004 194: ok 9005 194: ok 9006 194: ok 9007 194: ok 9008 194: ok 9009 194: ok 9010 194: ok 9011 194: ok 9012 194: ok 9013 194: ok 9014 194: ok 9015 194: ok 9016 194: ok 9017 194: ok 9018 194: ok 9019 194: ok 9020 194: ok 9021 194: ok 9022 194: ok 9023 194: ok 9024 194: ok 9025 194: ok 9026 194: ok 9027 194: ok 9028 194: ok 9029 194: ok 9030 194: ok 9031 194: ok 9032 194: ok 9033 194: ok 9034 194: ok 9035 194: ok 9036 194: ok 9037 194: ok 9038 194: ok 9039 194: ok 9040 194: ok 9041 194: ok 9042 194: ok 9043 194: ok 9044 194: ok 9045 194: ok 9046 194: ok 9047 194: ok 9048 194: ok 9049 194: ok 9050 194: ok 9051 194: ok 9052 194: ok 9053 194: ok 9054 194: ok 9055 194: ok 9056 194: ok 9057 194: ok 9058 194: ok 9059 194: ok 9060 194: ok 9061 194: ok 9062 194: ok 9063 194: ok 9064 194: ok 9065 194: ok 9066 194: ok 9067 194: ok 9068 194: ok 9069 194: ok 9070 194: ok 9071 194: ok 9072 194: ok 9073 194: ok 9074 194: ok 9075 194: ok 9076 194: ok 9077 194: ok 9078 194: ok 9079 194: ok 9080 194: ok 9081 194: ok 9082 194: ok 9083 194: ok 9084 194: ok 9085 194: ok 9086 194: ok 9087 194: ok 9088 194: ok 9089 194: ok 9090 194: ok 9091 194: ok 9092 194: ok 9093 194: ok 9094 194: ok 9095 194: ok 9096 194: ok 9097 194: ok 9098 194: ok 9099 194: ok 9100 194: ok 9101 194: ok 9102 194: ok 9103 194: ok 9104 194: ok 9105 194: ok 9106 194: ok 9107 194: ok 9108 194: ok 9109 194: ok 9110 194: ok 9111 194: ok 9112 194: ok 9113 194: ok 9114 194: ok 9115 194: ok 9116 194: ok 9117 194: ok 9118 194: ok 9119 194: ok 9120 194: ok 9121 194: ok 9122 194: ok 9123 194: ok 9124 194: ok 9125 194: ok 9126 194: ok 9127 194: ok 9128 194: ok 9129 194: ok 9130 194: ok 9131 194: ok 9132 194: ok 9133 194: ok 9134 194: ok 9135 194: ok 9136 194: ok 9137 194: ok 9138 194: ok 9139 194: ok 9140 194: ok 9141 194: ok 9142 194: ok 9143 194: ok 9144 194: ok 9145 194: ok 9146 194: ok 9147 194: ok 9148 194: ok 9149 194: ok 9150 194: ok 9151 194: ok 9152 194: ok 9153 194: ok 9154 194: ok 9155 194: ok 9156 194: ok 9157 194: ok 9158 194: ok 9159 194: ok 9160 194: ok 9161 194: ok 9162 194: ok 9163 194: ok 9164 194: ok 9165 194: ok 9166 194: ok 9167 194: ok 9168 194: ok 9169 194: ok 9170 194: ok 9171 194: ok 9172 194: ok 9173 194: ok 9174 194: ok 9175 194: ok 9176 194: ok 9177 194: ok 9178 194: ok 9179 194: ok 9180 194: ok 9181 194: ok 9182 194: ok 9183 194: ok 9184 194: ok 9185 194: ok 9186 194: ok 9187 194: ok 9188 194: ok 9189 194: ok 9190 194: ok 9191 194: ok 9192 194: ok 9193 194: ok 9194 194: ok 9195 194: ok 9196 194: ok 9197 194: ok 9198 194: ok 9199 194: ok 9200 194: ok 9201 194: ok 9202 194: ok 9203 194: ok 9204 194: ok 9205 194: ok 9206 194: ok 9207 194: ok 9208 194: ok 9209 194: ok 9210 194: ok 9211 194: ok 9212 194: ok 9213 194: ok 9214 194: ok 9215 194: ok 9216 194: ok 9217 194: ok 9218 194: ok 9219 194: ok 9220 194: ok 9221 194: ok 9222 194: ok 9223 194: ok 9224 194: ok 9225 194: ok 9226 194: ok 9227 194: ok 9228 194: ok 9229 194: ok 9230 194: ok 9231 194: ok 9232 194: ok 9233 194: ok 9234 194: ok 9235 194: ok 9236 194: ok 9237 194: ok 9238 194: ok 9239 194: ok 9240 194: ok 9241 194: ok 9242 194: ok 9243 194: ok 9244 194: ok 9245 194: ok 9246 194: ok 9247 194: ok 9248 194: ok 9249 194: ok 9250 194: ok 9251 194: ok 9252 194: ok 9253 194: ok 9254 194: ok 9255 194: ok 9256 194: ok 9257 194: ok 9258 194: ok 9259 194: ok 9260 194: ok 9261 194: ok 9262 194: ok 9263 194: ok 9264 194: ok 9265 194: ok 9266 194: ok 9267 194: ok 9268 194: ok 9269 194: ok 9270 194: ok 9271 194: ok 9272 194: ok 9273 194: ok 9274 194: ok 9275 194: ok 9276 194: ok 9277 194: ok 9278 194: ok 9279 194: ok 9280 194: ok 9281 194: ok 9282 194: ok 9283 194: ok 9284 194: ok 9285 194: ok 9286 194: ok 9287 194: ok 9288 194: ok 9289 194: ok 9290 194: ok 9291 194: ok 9292 194: ok 9293 194: ok 9294 194: ok 9295 194: ok 9296 194: ok 9297 194: ok 9298 194: ok 9299 194: ok 9300 194: ok 9301 194: ok 9302 194: ok 9303 194: ok 9304 194: ok 9305 194: ok 9306 194: ok 9307 194: ok 9308 194: ok 9309 194: ok 9310 194: ok 9311 194: ok 9312 194: ok 9313 194: ok 9314 194: ok 9315 194: ok 9316 194: ok 9317 194: ok 9318 194: ok 9319 194: ok 9320 194: ok 9321 194: ok 9322 194: ok 9323 194: ok 9324 194: ok 9325 194: ok 9326 194: ok 9327 194: ok 9328 194: ok 9329 194: ok 9330 194: ok 9331 194: ok 9332 194: ok 9333 194: ok 9334 194: ok 9335 194: ok 9336 194: ok 9337 194: ok 9338 194: ok 9339 194: ok 9340 194: ok 9341 194: ok 9342 194: ok 9343 194: ok 9344 194: ok 9345 194: ok 9346 194: ok 9347 194: ok 9348 194: ok 9349 194: ok 9350 194: ok 9351 194: ok 9352 194: ok 9353 194: ok 9354 194: ok 9355 194: ok 9356 194: ok 9357 194: ok 9358 194: ok 9359 194: ok 9360 194: ok 9361 194: ok 9362 194: ok 9363 194: ok 9364 194: ok 9365 194: ok 9366 194: ok 9367 194: ok 9368 194: ok 9369 194: ok 9370 194: ok 9371 194: ok 9372 194: ok 9373 194: ok 9374 194: ok 9375 194: ok 9376 194: ok 9377 194: ok 9378 194: ok 9379 194: ok 9380 194: ok 9381 194: ok 9382 194: ok 9383 194: ok 9384 194: ok 9385 194: ok 9386 194: ok 9387 194: ok 9388 194: ok 9389 194: ok 9390 194: ok 9391 194: ok 9392 194: ok 9393 194: ok 9394 194: ok 9395 194: ok 9396 194: ok 9397 194: ok 9398 194: ok 9399 194: ok 9400 194: ok 9401 194: ok 9402 194: ok 9403 194: ok 9404 194: ok 9405 194: ok 9406 194: ok 9407 194: ok 9408 194: ok 9409 194: ok 9410 194: ok 9411 194: ok 9412 194: ok 9413 194: ok 9414 194: ok 9415 194: ok 9416 194: ok 9417 194: ok 9418 194: ok 9419 194: ok 9420 194: ok 9421 194: ok 9422 194: ok 9423 194: ok 9424 194: ok 9425 194: ok 9426 194: ok 9427 194: ok 9428 194: ok 9429 194: ok 9430 194: ok 9431 194: ok 9432 194: ok 9433 194: ok 9434 194: ok 9435 194: ok 9436 194: ok 9437 194: ok 9438 194: ok 9439 194: ok 9440 194: ok 9441 194: ok 9442 194: ok 9443 194: ok 9444 194: ok 9445 194: ok 9446 194: ok 9447 194: ok 9448 194: ok 9449 194: ok 9450 194: ok 9451 194: ok 9452 194: ok 9453 194: ok 9454 194: ok 9455 194: ok 9456 194: ok 9457 194: ok 9458 194: ok 9459 194: ok 9460 194: ok 9461 194: ok 9462 194: ok 9463 194: ok 9464 194: ok 9465 194: ok 9466 194: ok 9467 194: ok 9468 194: ok 9469 194: ok 9470 194: ok 9471 194: ok 9472 194: ok 9473 194: ok 9474 194: ok 9475 194: ok 9476 194: ok 9477 194: ok 9478 194: ok 9479 194: ok 9480 194: ok 9481 194: ok 9482 194: ok 9483 194: ok 9484 194: ok 9485 194: ok 9486 194: ok 9487 194: ok 9488 194: ok 9489 194: ok 9490 194: ok 9491 194: ok 9492 194: ok 9493 194: ok 9494 194: ok 9495 194: ok 9496 194: ok 9497 194: ok 9498 194: ok 9499 194: ok 9500 194: ok 9501 194: ok 9502 194: ok 9503 194: ok 9504 194: ok 9505 194: ok 9506 194: ok 9507 194: ok 9508 194: ok 9509 194: ok 9510 194: ok 9511 194: ok 9512 194: ok 9513 194: ok 9514 194: ok 9515 194: ok 9516 194: ok 9517 194: ok 9518 194: ok 9519 194: ok 9520 194: ok 9521 194: ok 9522 194: ok 9523 194: ok 9524 194: ok 9525 194: ok 9526 194: ok 9527 194: ok 9528 194: ok 9529 194: ok 9530 194: ok 9531 194: ok 9532 194: ok 9533 194: ok 9534 194: ok 9535 194: ok 9536 194: ok 9537 194: ok 9538 194: ok 9539 194: ok 9540 194: ok 9541 194: ok 9542 194: ok 9543 194: ok 9544 194: ok 9545 194: ok 9546 194: ok 9547 194: ok 9548 194: ok 9549 194: ok 9550 194: ok 9551 194: ok 9552 194: ok 9553 194: ok 9554 194: ok 9555 194: ok 9556 194: ok 9557 194: ok 9558 194: ok 9559 194: ok 9560 194: ok 9561 194: ok 9562 194: ok 9563 194: ok 9564 194: ok 9565 194: ok 9566 194: ok 9567 194: ok 9568 194: ok 9569 194: ok 9570 194: ok 9571 194: ok 9572 194: ok 9573 194: ok 9574 194: ok 9575 194: ok 9576 194: ok 9577 194: ok 9578 194: ok 9579 194: ok 9580 194: ok 9581 194: ok 9582 194: ok 9583 194: ok 9584 194: ok 9585 194: ok 9586 194: ok 9587 194: ok 9588 194: ok 9589 194: ok 9590 194: ok 9591 194: ok 9592 194: ok 9593 194: ok 9594 194: ok 9595 194: ok 9596 194: ok 9597 194: ok 9598 194: ok 9599 194: ok 9600 194: ok 9601 194: ok 9602 194: ok 9603 194: ok 9604 194: ok 9605 194: ok 9606 194: ok 9607 194: ok 9608 194: ok 9609 194: ok 9610 194: ok 9611 194: ok 9612 194: ok 9613 194: ok 9614 194: ok 9615 194: ok 9616 194: ok 9617 194: ok 9618 194: ok 9619 194: ok 9620 194: ok 9621 194: ok 9622 194: ok 9623 194: ok 9624 194: ok 9625 194: ok 9626 194: ok 9627 194: ok 9628 194: ok 9629 194: ok 9630 194: ok 9631 194: ok 9632 194: ok 9633 194: ok 9634 194: ok 9635 194: ok 9636 194: ok 9637 194: ok 9638 194: ok 9639 194: ok 9640 194: ok 9641 194: ok 9642 194: ok 9643 194: ok 9644 194: ok 9645 194: ok 9646 194: ok 9647 194: ok 9648 194: ok 9649 194: ok 9650 194: ok 9651 194: ok 9652 194: ok 9653 194: ok 9654 194: ok 9655 194: ok 9656 194: ok 9657 194: ok 9658 194: ok 9659 194: ok 9660 194: ok 9661 194: ok 9662 194: ok 9663 194: ok 9664 194: ok 9665 194: ok 9666 194: ok 9667 194: ok 9668 194: ok 9669 194: ok 9670 194: ok 9671 194: ok 9672 194: ok 9673 194: ok 9674 194: ok 9675 194: ok 9676 194: ok 9677 194: ok 9678 194: ok 9679 194: ok 9680 194: ok 9681 194: ok 9682 194: ok 9683 194: ok 9684 194: ok 9685 194: ok 9686 194: ok 9687 194: ok 9688 194: ok 9689 194: ok 9690 194: ok 9691 194: ok 9692 194: ok 9693 194: ok 9694 194: ok 9695 194: ok 9696 194: ok 9697 194: ok 9698 194: ok 9699 194: ok 9700 194: ok 9701 194: ok 9702 194: ok 9703 194: ok 9704 194: ok 9705 194: ok 9706 194: ok 9707 194: ok 9708 194: ok 9709 194: ok 9710 194: ok 9711 194: ok 9712 194: ok 9713 194: ok 9714 194: ok 9715 194: ok 9716 194: ok 9717 194: ok 9718 194: ok 9719 194: ok 9720 194: ok 9721 194: ok 9722 194: ok 9723 194: ok 9724 194: ok 9725 194: ok 9726 194: ok 9727 194: ok 9728 194: ok 9729 194: ok 9730 194: ok 9731 194: ok 9732 194: ok 9733 194: ok 9734 194: ok 9735 194: ok 9736 194: ok 9737 194: ok 9738 194: ok 9739 194: ok 9740 194: ok 9741 194: ok 9742 194: ok 9743 194: ok 9744 194: ok 9745 194: ok 9746 194: ok 9747 194: ok 9748 194: ok 9749 194: ok 9750 194: ok 9751 194: ok 9752 194: ok 9753 194: ok 9754 194: ok 9755 194: ok 9756 194: ok 9757 194: ok 9758 194: ok 9759 194: ok 9760 194: ok 9761 194: ok 9762 194: ok 9763 194: ok 9764 194: ok 9765 194: ok 9766 194: ok 9767 194: ok 9768 194: ok 9769 194: ok 9770 194: ok 9771 194: ok 9772 194: ok 9773 194: ok 9774 194: ok 9775 194: ok 9776 194: ok 9777 194: ok 9778 194: ok 9779 194: ok 9780 194: ok 9781 194: ok 9782 194: ok 9783 194: ok 9784 194: ok 9785 194: ok 9786 194: ok 9787 194: ok 9788 194: ok 9789 194: ok 9790 194: ok 9791 194: ok 9792 194: ok 9793 194: ok 9794 194: ok 9795 194: ok 9796 194: ok 9797 194: ok 9798 194: ok 9799 194: ok 9800 194: ok 9801 194: ok 9802 194: ok 9803 194: ok 9804 194: ok 9805 194: ok 9806 194: ok 9807 194: ok 9808 194: ok 9809 194: ok 9810 194: ok 9811 194: ok 9812 194: ok 9813 194: ok 9814 194: ok 9815 194: ok 9816 194: ok 9817 194: ok 9818 194: ok 9819 194: ok 9820 194: ok 9821 194: ok 9822 194: ok 9823 194: ok 9824 194: ok 9825 194: ok 9826 194: ok 9827 194: ok 9828 194: ok 9829 194: ok 9830 194: ok 9831 194: ok 9832 194: ok 9833 194: ok 9834 194: ok 9835 194: ok 9836 194: ok 9837 194: ok 9838 194: ok 9839 194: ok 9840 194: ok 9841 194: ok 9842 194: ok 9843 194: ok 9844 194: ok 9845 194: ok 9846 194: ok 9847 194: ok 9848 194: ok 9849 194: ok 9850 194: ok 9851 194: ok 9852 194: ok 9853 194: ok 9854 194: ok 9855 194: ok 9856 194: ok 9857 194: ok 9858 194: ok 9859 194: ok 9860 194: ok 9861 194: ok 9862 194: ok 9863 194: ok 9864 194: ok 9865 194: ok 9866 194: ok 9867 194: ok 9868 194: ok 9869 194: ok 9870 194: ok 9871 194: ok 9872 194: ok 9873 194: ok 9874 194: ok 9875 194: ok 9876 194: ok 9877 194: ok 9878 194: ok 9879 194: ok 9880 194: ok 9881 194: ok 9882 194: ok 9883 194: ok 9884 194: ok 9885 194: ok 9886 194: ok 9887 194: ok 9888 194: ok 9889 194: ok 9890 194: ok 9891 194: ok 9892 194: ok 9893 194: ok 9894 194: ok 9895 194: ok 9896 194: ok 9897 194: ok 9898 194: ok 9899 194: ok 9900 194: ok 9901 194: ok 9902 194: ok 9903 194: ok 9904 194: ok 9905 194: ok 9906 194: ok 9907 194: ok 9908 194: ok 9909 194: ok 9910 194: ok 9911 194: ok 9912 194: ok 9913 194: ok 9914 194: ok 9915 194: ok 9916 194: ok 9917 194: ok 9918 194: ok 9919 194: ok 9920 194: ok 9921 194: ok 9922 194: ok 9923 194: ok 9924 194: ok 9925 194: ok 9926 194: ok 9927 194: ok 9928 194: ok 9929 194: ok 9930 194: ok 9931 194: ok 9932 194: ok 9933 194: ok 9934 194: ok 9935 194: ok 9936 194: ok 9937 194: ok 9938 194: ok 9939 194: ok 9940 194: ok 9941 194: ok 9942 194: ok 9943 194: ok 9944 194: ok 9945 194: ok 9946 194: ok 9947 194: ok 9948 194: ok 9949 194: ok 9950 194: ok 9951 194: ok 9952 194: ok 9953 194: ok 9954 194: ok 9955 194: ok 9956 194: ok 9957 194: ok 9958 194: ok 9959 194: ok 9960 194: ok 9961 194: ok 9962 194: ok 9963 194: ok 9964 194: ok 9965 194: ok 9966 194: ok 9967 194: ok 9968 194: ok 9969 194: ok 9970 194: ok 9971 194: ok 9972 194: ok 9973 194: ok 9974 194: ok 9975 194: ok 9976 194: ok 9977 194: ok 9978 194: ok 9979 194: ok 9980 194: ok 9981 194: ok 9982 194: ok 9983 194: ok 9984 194: ok 9985 194: ok 9986 194: ok 9987 194: ok 9988 194: ok 9989 194: ok 9990 194: ok 9991 194: ok 9992 194: ok 9993 194: ok 9994 194: ok 9995 194: ok 9996 194: ok 9997 194: ok 9998 194: ok 9999 194: ok 10000 194: ok 10001 194: ok 10002 194: ok 10003 194: ok 10004 194: ok 10005 194: ok 10006 194: ok 10007 194: ok 10008 194: ok 10009 194: ok 10010 194: ok 10011 194: ok 10012 194: ok 10013 194: ok 10014 194: ok 10015 194: ok 10016 194: ok 10017 194: ok 10018 194: ok 10019 194: ok 10020 194: ok 10021 194: ok 10022 194: ok 10023 194: ok 10024 194: ok 10025 194: ok 10026 194: ok 10027 194: ok 10028 194: ok 10029 194: ok 10030 194: ok 10031 194: ok 10032 194: ok 10033 194: ok 10034 194: ok 10035 194: ok 10036 194: ok 10037 194: ok 10038 194: ok 10039 194: ok 10040 194: ok 10041 194: ok 10042 194: ok 10043 194: ok 10044 194: ok 10045 194: ok 10046 194: ok 10047 194: ok 10048 194: ok 10049 194: ok 10050 194: ok 10051 194: ok 10052 194: ok 10053 194: ok 10054 194: ok 10055 194: ok 10056 194: ok 10057 194: ok 10058 194: ok 10059 194: ok 10060 194: ok 10061 194: ok 10062 194: ok 10063 194: ok 10064 194: ok 10065 194: ok 10066 194: ok 10067 194: ok 10068 194: ok 10069 194: ok 10070 194: ok 10071 194: ok 10072 194: ok 10073 194: ok 10074 194: ok 10075 194: ok 10076 194: ok 10077 194: ok 10078 194: ok 10079 194: ok 10080 194: ok 10081 194: ok 10082 194: ok 10083 194: ok 10084 194: ok 10085 194: ok 10086 194: ok 10087 194: ok 10088 194: ok 10089 194: ok 10090 194: ok 10091 194: ok 10092 194: ok 10093 194: ok 10094 194: ok 10095 194: ok 10096 194: ok 10097 194: ok 10098 194: ok 10099 194: ok 10100 194: ok 10101 194: ok 10102 194: ok 10103 194: ok 10104 194: ok 10105 194: ok 10106 194: ok 10107 194: ok 10108 194: ok 10109 194: ok 10110 194: ok 10111 194: ok 10112 194: ok 10113 194: ok 10114 194: ok 10115 194: ok 10116 194: ok 10117 194: ok 10118 194: ok 10119 194: ok 10120 194: ok 10121 194: ok 10122 194: ok 10123 194: ok 10124 194: ok 10125 194: ok 10126 194: ok 10127 194: ok 10128 194: ok 10129 194: ok 10130 194: ok 10131 194: ok 10132 194: ok 10133 194: ok 10134 194: ok 10135 194: ok 10136 194: ok 10137 194: ok 10138 194: ok 10139 194: ok 10140 194: ok 10141 194: ok 10142 194: ok 10143 194: ok 10144 194: ok 10145 194: ok 10146 194: ok 10147 194: ok 10148 194: ok 10149 194: ok 10150 194: ok 10151 194: ok 10152 194: ok 10153 194: ok 10154 194: ok 10155 194: ok 10156 194: ok 10157 194: ok 10158 194: ok 10159 194: ok 10160 194: ok 10161 194: ok 10162 194: ok 10163 194: ok 10164 194: ok 10165 194: ok 10166 194: ok 10167 194: ok 10168 194: ok 10169 194: ok 10170 194: ok 10171 194: ok 10172 194: ok 10173 194: ok 10174 194: ok 10175 194: ok 10176 194: ok 10177 194: ok 10178 194: ok 10179 194: ok 10180 194: ok 10181 194: ok 10182 194: ok 10183 194: ok 10184 194: ok 10185 194: ok 10186 194: ok 10187 194: ok 10188 194: ok 10189 194: ok 10190 194: ok 10191 194: ok 10192 194: ok 10193 194: ok 10194 194: ok 10195 194: ok 10196 194: ok 10197 194: ok 10198 194: ok 10199 194: ok 10200 194: ok 10201 194: ok 10202 194: ok 10203 194: ok 10204 194: ok 10205 194: ok 10206 194: ok 10207 194: ok 10208 194: ok 10209 194: ok 10210 194: ok 10211 194: ok 10212 194: ok 10213 194: ok 10214 194: ok 10215 194: ok 10216 194: ok 10217 194: ok 10218 194: ok 10219 194: ok 10220 194: ok 10221 194: ok 10222 194: ok 10223 194: ok 10224 194: ok 10225 194: ok 10226 194: ok 10227 194: ok 10228 194: ok 10229 194: ok 10230 194: ok 10231 194: ok 10232 194: ok 10233 194: ok 10234 194: ok 10235 194: ok 10236 194: ok 10237 194: ok 10238 194: ok 10239 194: ok 10240 194: ok 10241 194: ok 10242 194: ok 10243 194: ok 10244 194: ok 10245 194: ok 10246 194: ok 10247 194: ok 10248 194: ok 10249 194: ok 10250 194: ok 10251 194: ok 10252 194: ok 10253 194: ok 10254 194: ok 10255 194: ok 10256 194: ok 10257 194: ok 10258 194: ok 10259 194: ok 10260 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ok 10332 194: ok 10333 194: ok 10334 194: ok 10335 194: ok 10336 194: ok 10337 194: ok 10338 194: ok 10339 194: ok 10340 194: ok 10341 194: ok 10342 194: ok 10343 194: ok 10344 194: ok 10345 194: ok 10346 194: ok 10347 194: ok 10348 194: ok 10349 194: ok 10350 194: ok 10351 194: ok 10352 194: ok 10353 194: ok 10354 194: ok 10355 194: ok 10356 194: ok 10357 194: ok 10358 194: ok 10359 194: ok 10360 194: ok 10361 194: ok 10362 194: ok 10363 194: ok 10364 194: ok 10365 194: ok 10366 194: ok 10367 194: ok 10368 194: ok 10369 194: ok 10370 194: ok 10371 194: ok 10372 194: ok 10373 194: ok 10374 194: ok 10375 194: ok 10376 194: ok 10377 194: ok 10378 194: ok 10379 194: ok 10380 194: ok 10381 194: ok 10382 194: ok 10383 194: ok 10384 194: ok 10385 194: ok 10386 194: ok 10387 194: ok 10388 194: ok 10389 194: ok 10390 194: ok 10391 194: ok 10392 194: ok 10393 194: ok 10394 194: ok 10395 194: ok 10396 194: ok 10397 194: ok 10398 194: ok 10399 194: ok 10400 194: ok 10401 194: ok 10402 194: ok 10403 194: ok 10404 194: ok 10405 194: ok 10406 194: ok 10407 194: ok 10408 194: ok 10409 194: ok 10410 194: ok 10411 194: ok 10412 194: ok 10413 194: ok 10414 194: ok 10415 194: ok 10416 194: ok 10417 194: ok 10418 194: ok 10419 194: ok 10420 194: ok 10421 194: ok 10422 194: ok 10423 194: ok 10424 194: ok 10425 194: ok 10426 194: ok 10427 194: ok 10428 194: ok 10429 194: ok 10430 194: ok 10431 194: ok 10432 194: ok 10433 194: ok 10434 194: ok 10435 194: ok 10436 194: ok 10437 194: ok 10438 194: ok 10439 194: ok 10440 194: ok 10441 194: ok 10442 194: ok 10443 194: ok 10444 194: ok 10445 194: ok 10446 194: ok 10447 194: ok 10448 194: ok 10449 194: ok 10450 194: ok 10451 194: ok 10452 194: ok 10453 194: ok 10454 194: ok 10455 194: ok 10456 194: ok 10457 194: ok 10458 194: ok 10459 194: ok 10460 194: ok 10461 194: ok 10462 194: ok 10463 194: ok 10464 194: ok 10465 194: ok 10466 194: ok 10467 194: ok 10468 194: ok 10469 194: ok 10470 194: ok 10471 194: ok 10472 194: ok 10473 194: ok 10474 194: ok 10475 194: ok 10476 194: ok 10477 194: ok 10478 194: ok 10479 194: ok 10480 194: ok 10481 194: ok 10482 194: ok 10483 194: ok 10484 194: ok 10485 194: ok 10486 194: ok 10487 194: ok 10488 194: ok 10489 194: ok 10490 194: ok 10491 194: ok 10492 194: ok 10493 194: ok 10494 194: ok 10495 194: ok 10496 194: ok 10497 194: ok 10498 194: ok 10499 194: ok 10500 194: ok 10501 194: ok 10502 194: ok 10503 194: ok 10504 194: ok 10505 194: ok 10506 194: ok 10507 194: ok 10508 194: ok 10509 194: ok 10510 194: ok 10511 194: ok 10512 194: ok 10513 194: ok 10514 194: ok 10515 194: ok 10516 194: ok 10517 194: ok 10518 194: ok 10519 194: ok 10520 194: ok 10521 194: ok 10522 194: ok 10523 194: ok 10524 194: ok 10525 194: ok 10526 194: ok 10527 194: ok 10528 194: ok 10529 194: ok 10530 194: ok 10531 194: ok 10532 194: ok 10533 194: ok 10534 194: ok 10535 194: ok 10536 194: ok 10537 194: ok 10538 194: ok 10539 194: ok 10540 194: ok 10541 194: ok 10542 194: ok 10543 194: ok 10544 194: ok 10545 194: ok 10546 194: ok 10547 194: ok 10548 194: ok 10549 194: ok 10550 194: ok 10551 194: ok 10552 194: ok 10553 194: ok 10554 194: ok 10555 194: ok 10556 194: ok 10557 194: ok 10558 194: ok 10559 194: ok 10560 194: ok 10561 194: ok 10562 194: ok 10563 194: ok 10564 194: ok 10565 194: ok 10566 194: ok 10567 194: ok 10568 194: ok 10569 194: ok 10570 194: ok 10571 194: ok 10572 194: ok 10573 194: ok 10574 194: ok 10575 194: ok 10576 194: ok 10577 194: ok 10578 194: ok 10579 194: ok 10580 194: ok 10581 194: ok 10582 194: ok 10583 194: ok 10584 194: ok 10585 194: ok 10586 194: ok 10587 194: ok 10588 194: ok 10589 194: ok 10590 194: ok 10591 194: ok 10592 194: ok 10593 194: ok 10594 194: ok 10595 194: ok 10596 194: ok 10597 194: ok 10598 194: ok 10599 194: ok 10600 194: ok 10601 194: ok 10602 194: ok 10603 194: ok 10604 194: ok 10605 194: ok 10606 194: ok 10607 194: ok 10608 194: ok 10609 194: ok 10610 194: ok 10611 194: ok 10612 194: ok 10613 194: ok 10614 194: ok 10615 194: ok 10616 194: ok 10617 194: ok 10618 194: ok 10619 194: ok 10620 194: ok 10621 194: ok 10622 194: ok 10623 194: ok 10624 194: ok 10625 194: ok 10626 194: ok 10627 194: ok 10628 194: ok 10629 194: ok 10630 194: ok 10631 194: ok 10632 194: ok 10633 194: ok 10634 194: ok 10635 194: ok 10636 194: ok 10637 194: ok 10638 194: ok 10639 194: ok 10640 194: ok 10641 194: ok 10642 194: ok 10643 194: ok 10644 194: ok 10645 194: ok 10646 194: ok 10647 194: ok 10648 194: ok 10649 194: ok 10650 194: ok 10651 194: ok 10652 194: ok 10653 194: ok 10654 194: ok 10655 194: ok 10656 194: ok 10657 194: ok 10658 194: ok 10659 194: ok 10660 194: ok 10661 194: ok 10662 194: ok 10663 194: ok 10664 194: ok 10665 194: ok 10666 194: ok 10667 194: ok 10668 194: ok 10669 194: ok 10670 194: ok 10671 194: ok 10672 194: ok 10673 194: ok 10674 194: ok 10675 194: ok 10676 194: ok 10677 194: ok 10678 194: ok 10679 194: ok 10680 194: ok 10681 194: ok 10682 194: ok 10683 194: ok 10684 194: ok 10685 194: ok 10686 194: ok 10687 194: ok 10688 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ok 10760 194: ok 10761 194: ok 10762 194: ok 10763 194: ok 10764 194: ok 10765 194: ok 10766 194: ok 10767 194: ok 10768 194: ok 10769 194: ok 10770 194: ok 10771 194: ok 10772 194: ok 10773 194: ok 10774 194: ok 10775 194: ok 10776 194: ok 10777 194: ok 10778 194: ok 10779 194: ok 10780 194: ok 10781 194: ok 10782 194: ok 10783 194: ok 10784 194: ok 10785 194: ok 10786 194: ok 10787 194: ok 10788 194: ok 10789 194: ok 10790 194: ok 10791 194: ok 10792 194: ok 10793 194: ok 10794 194: ok 10795 194: ok 10796 194: ok 10797 194: ok 10798 194: ok 10799 194: ok 10800 194: ok 10801 194: ok 10802 194: ok 10803 194: ok 10804 194: ok 10805 194: ok 10806 194: ok 10807 194: ok 10808 194: ok 10809 194: ok 10810 194: ok 10811 194: ok 10812 194: ok 10813 194: ok 10814 194: ok 10815 194: ok 10816 194: ok 10817 194: ok 10818 194: ok 10819 194: ok 10820 194: ok 10821 194: ok 10822 194: ok 10823 194: ok 10824 194: ok 10825 194: ok 10826 194: ok 10827 194: ok 10828 194: ok 10829 194: ok 10830 194: ok 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ok 11616 194: ok 11617 194: ok 11618 194: ok 11619 194: ok 11620 194: ok 11621 194: ok 11622 194: ok 11623 194: ok 11624 194: ok 11625 194: ok 11626 194: ok 11627 194: ok 11628 194: ok 11629 194: ok 11630 194: ok 11631 194: ok 11632 194: ok 11633 194: ok 11634 194: ok 11635 194: ok 11636 194: ok 11637 194: ok 11638 194: ok 11639 194: ok 11640 194: ok 11641 194: ok 11642 194: ok 11643 194: ok 11644 194: ok 11645 194: ok 11646 194: ok 11647 194: ok 11648 194: ok 11649 194: ok 11650 194: ok 11651 194: ok 11652 194: ok 11653 194: ok 11654 194: ok 11655 194: ok 11656 194: ok 11657 194: ok 11658 194: ok 11659 194: ok 11660 194: ok 11661 194: ok 11662 194: ok 11663 194: ok 11664 194: ok 11665 194: ok 11666 194: ok 11667 194: ok 11668 194: ok 11669 194: ok 11670 194: ok 11671 194: ok 11672 194: ok 11673 194: ok 11674 194: ok 11675 194: ok 11676 194: ok 11677 194: ok 11678 194: ok 11679 194: ok 11680 194: ok 11681 194: ok 11682 194: ok 11683 194: ok 11684 194: ok 11685 194: ok 11686 194: ok 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ok 12044 194: ok 12045 194: ok 12046 194: ok 12047 194: ok 12048 194: ok 12049 194: ok 12050 194: ok 12051 194: ok 12052 194: ok 12053 194: ok 12054 194: ok 12055 194: ok 12056 194: ok 12057 194: ok 12058 194: ok 12059 194: ok 12060 194: ok 12061 194: ok 12062 194: ok 12063 194: ok 12064 194: ok 12065 194: ok 12066 194: ok 12067 194: ok 12068 194: ok 12069 194: ok 12070 194: ok 12071 194: ok 12072 194: ok 12073 194: ok 12074 194: ok 12075 194: ok 12076 194: ok 12077 194: ok 12078 194: ok 12079 194: ok 12080 194: ok 12081 194: ok 12082 194: ok 12083 194: ok 12084 194: ok 12085 194: ok 12086 194: ok 12087 194: ok 12088 194: ok 12089 194: ok 12090 194: ok 12091 194: ok 12092 194: ok 12093 194: ok 12094 194: ok 12095 194: ok 12096 194: ok 12097 194: ok 12098 194: ok 12099 194: ok 12100 194: ok 12101 194: ok 12102 194: ok 12103 194: ok 12104 194: ok 12105 194: ok 12106 194: ok 12107 194: ok 12108 194: ok 12109 194: ok 12110 194: ok 12111 194: ok 12112 194: ok 12113 194: ok 12114 194: ok 12115 194: ok 12116 194: ok 12117 194: ok 12118 194: ok 12119 194: ok 12120 194: ok 12121 194: ok 12122 194: ok 12123 194: ok 12124 194: ok 12125 194: ok 12126 194: ok 12127 194: ok 12128 194: ok 12129 194: ok 12130 194: ok 12131 194: ok 12132 194: ok 12133 194: ok 12134 194: ok 12135 194: ok 12136 194: ok 12137 194: ok 12138 194: ok 12139 194: ok 12140 194: ok 12141 194: ok 12142 194: ok 12143 194: ok 12144 194: ok 12145 194: ok 12146 194: ok 12147 194: ok 12148 194: ok 12149 194: ok 12150 194: ok 12151 194: ok 12152 194: ok 12153 194: ok 12154 194: ok 12155 194: ok 12156 194: ok 12157 194: ok 12158 194: ok 12159 194: ok 12160 194: ok 12161 194: ok 12162 194: ok 12163 194: ok 12164 194: ok 12165 194: ok 12166 194: ok 12167 194: ok 12168 194: ok 12169 194: ok 12170 194: ok 12171 194: ok 12172 194: ok 12173 194: ok 12174 194: ok 12175 194: ok 12176 194: ok 12177 194: ok 12178 194: ok 12179 194: ok 12180 194: ok 12181 194: ok 12182 194: ok 12183 194: ok 12184 194: ok 12185 194: ok 12186 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ok 12258 194: ok 12259 194: ok 12260 194: ok 12261 194: ok 12262 194: ok 12263 194: ok 12264 194: ok 12265 194: ok 12266 194: ok 12267 194: ok 12268 194: ok 12269 194: ok 12270 194: ok 12271 194: ok 12272 194: ok 12273 194: ok 12274 194: ok 12275 194: ok 12276 194: ok 12277 194: ok 12278 194: ok 12279 194: ok 12280 194: ok 12281 194: ok 12282 194: ok 12283 194: ok 12284 194: ok 12285 194: ok 12286 194: ok 12287 194: ok 12288 194: ok 12289 194: ok 12290 194: ok 12291 194: ok 12292 194: ok 12293 194: ok 12294 194: ok 12295 194: ok 12296 194: ok 12297 194: ok 12298 194: ok 12299 194: ok 12300 194: ok 12301 194: ok 12302 194: ok 12303 194: ok 12304 194: ok 12305 194: ok 12306 194: ok 12307 194: ok 12308 194: ok 12309 194: ok 12310 194: ok 12311 194: ok 12312 194: ok 12313 194: ok 12314 194: ok 12315 194: ok 12316 194: ok 12317 194: ok 12318 194: ok 12319 194: ok 12320 194: ok 12321 194: ok 12322 194: ok 12323 194: ok 12324 194: ok 12325 194: ok 12326 194: ok 12327 194: ok 12328 194: ok 12329 194: ok 12330 194: ok 12331 194: ok 12332 194: ok 12333 194: ok 12334 194: ok 12335 194: ok 12336 194: ok 12337 194: ok 12338 194: ok 12339 194: ok 12340 194: ok 12341 194: ok 12342 194: ok 12343 194: ok 12344 194: ok 12345 194: ok 12346 194: ok 12347 194: ok 12348 194: ok 12349 194: ok 12350 194: ok 12351 194: ok 12352 194: ok 12353 194: ok 12354 194: ok 12355 194: ok 12356 194: ok 12357 194: ok 12358 194: ok 12359 194: ok 12360 194: ok 12361 194: ok 12362 194: ok 12363 194: ok 12364 194: ok 12365 194: ok 12366 194: ok 12367 194: ok 12368 194: ok 12369 194: ok 12370 194: ok 12371 194: ok 12372 194: ok 12373 194: ok 12374 194: ok 12375 194: ok 12376 194: ok 12377 194: ok 12378 194: ok 12379 194: ok 12380 194: ok 12381 194: ok 12382 194: ok 12383 194: ok 12384 194: ok 12385 194: ok 12386 194: ok 12387 194: ok 12388 194: ok 12389 194: ok 12390 194: ok 12391 194: ok 12392 194: ok 12393 194: ok 12394 194: ok 12395 194: ok 12396 194: ok 12397 194: ok 12398 194: ok 12399 194: ok 12400 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ok 12472 194: ok 12473 194: ok 12474 194: ok 12475 194: ok 12476 194: ok 12477 194: ok 12478 194: ok 12479 194: ok 12480 194: ok 12481 194: ok 12482 194: ok 12483 194: ok 12484 194: ok 12485 194: ok 12486 194: ok 12487 194: ok 12488 194: ok 12489 194: ok 12490 194: ok 12491 194: ok 12492 194: ok 12493 194: ok 12494 194: ok 12495 194: ok 12496 194: ok 12497 194: ok 12498 194: ok 12499 194: ok 12500 194: ok 12501 194: ok 12502 194: ok 12503 194: ok 12504 194: ok 12505 194: ok 12506 194: ok 12507 194: ok 12508 194: ok 12509 194: ok 12510 194: ok 12511 194: ok 12512 194: ok 12513 194: ok 12514 194: ok 12515 194: ok 12516 194: ok 12517 194: ok 12518 194: ok 12519 194: ok 12520 194: ok 12521 194: ok 12522 194: ok 12523 194: ok 12524 194: ok 12525 194: ok 12526 194: ok 12527 194: ok 12528 194: ok 12529 194: ok 12530 194: ok 12531 194: ok 12532 194: ok 12533 194: ok 12534 194: ok 12535 194: ok 12536 194: ok 12537 194: ok 12538 194: ok 12539 194: ok 12540 194: ok 12541 194: ok 12542 194: ok 12543 194: ok 12544 194: ok 12545 194: ok 12546 194: ok 12547 194: ok 12548 194: ok 12549 194: ok 12550 194: ok 12551 194: ok 12552 194: ok 12553 194: ok 12554 194: ok 12555 194: ok 12556 194: ok 12557 194: ok 12558 194: ok 12559 194: ok 12560 194: ok 12561 194: ok 12562 194: ok 12563 194: ok 12564 194: ok 12565 194: ok 12566 194: ok 12567 194: ok 12568 194: ok 12569 194: ok 12570 194: ok 12571 194: ok 12572 194: ok 12573 194: ok 12574 194: ok 12575 194: ok 12576 194: ok 12577 194: ok 12578 194: ok 12579 194: ok 12580 194: ok 12581 194: ok 12582 194: ok 12583 194: ok 12584 194: ok 12585 194: ok 12586 194: ok 12587 194: ok 12588 194: ok 12589 194: ok 12590 194: ok 12591 194: ok 12592 194: ok 12593 194: ok 12594 194: ok 12595 194: ok 12596 194: ok 12597 194: ok 12598 194: ok 12599 194: ok 12600 194: ok 12601 194: ok 12602 194: ok 12603 194: ok 12604 194: ok 12605 194: ok 12606 194: ok 12607 194: ok 12608 194: ok 12609 194: ok 12610 194: ok 12611 194: ok 12612 194: ok 12613 194: ok 12614 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ok 12686 194: ok 12687 194: ok 12688 194: ok 12689 194: ok 12690 194: ok 12691 194: ok 12692 194: ok 12693 194: ok 12694 194: ok 12695 194: ok 12696 194: ok 12697 194: ok 12698 194: ok 12699 194: ok 12700 194: ok 12701 194: ok 12702 194: ok 12703 194: ok 12704 194: ok 12705 194: ok 12706 194: ok 12707 194: ok 12708 194: ok 12709 194: ok 12710 194: ok 12711 194: ok 12712 194: ok 12713 194: ok 12714 194: ok 12715 194: ok 12716 194: ok 12717 194: ok 12718 194: ok 12719 194: ok 12720 194: ok 12721 194: ok 12722 194: ok 12723 194: ok 12724 194: ok 12725 194: ok 12726 194: ok 12727 194: ok 12728 194: ok 12729 194: ok 12730 194: ok 12731 194: ok 12732 194: ok 12733 194: ok 12734 194: ok 12735 194: ok 12736 194: ok 12737 194: ok 12738 194: ok 12739 194: ok 12740 194: ok 12741 194: ok 12742 194: ok 12743 194: ok 12744 194: ok 12745 194: ok 12746 194: ok 12747 194: ok 12748 194: ok 12749 194: ok 12750 194: ok 12751 194: ok 12752 194: ok 12753 194: ok 12754 194: ok 12755 194: ok 12756 194: ok 12757 194: ok 12758 194: ok 12759 194: ok 12760 194: ok 12761 194: ok 12762 194: ok 12763 194: ok 12764 194: ok 12765 194: ok 12766 194: ok 12767 194: ok 12768 194: ok 12769 194: ok 12770 194: ok 12771 194: ok 12772 194: ok 12773 194: ok 12774 194: ok 12775 194: ok 12776 194: ok 12777 194: ok 12778 194: ok 12779 194: ok 12780 194: ok 12781 194: ok 12782 194: ok 12783 194: ok 12784 194: ok 12785 194: ok 12786 194: ok 12787 194: ok 12788 194: ok 12789 194: ok 12790 194: ok 12791 194: ok 12792 194: ok 12793 194: ok 12794 194: ok 12795 194: ok 12796 194: ok 12797 194: ok 12798 194: ok 12799 194: ok 12800 194: ok 12801 194: ok 12802 194: ok 12803 194: ok 12804 194: ok 12805 194: ok 12806 194: ok 12807 194: ok 12808 194: ok 12809 194: ok 12810 194: ok 12811 194: ok 12812 194: ok 12813 194: ok 12814 194: ok 12815 194: ok 12816 194: ok 12817 194: ok 12818 194: ok 12819 194: ok 12820 194: ok 12821 194: ok 12822 194: ok 12823 194: ok 12824 194: ok 12825 194: ok 12826 194: ok 12827 194: ok 12828 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ok 12900 194: ok 12901 194: ok 12902 194: ok 12903 194: ok 12904 194: ok 12905 194: ok 12906 194: ok 12907 194: ok 12908 194: ok 12909 194: ok 12910 194: ok 12911 194: ok 12912 194: ok 12913 194: ok 12914 194: ok 12915 194: ok 12916 194: ok 12917 194: ok 12918 194: ok 12919 194: ok 12920 194: ok 12921 194: ok 12922 194: ok 12923 194: ok 12924 194: ok 12925 194: ok 12926 194: ok 12927 194: ok 12928 194: ok 12929 194: ok 12930 194: ok 12931 194: ok 12932 194: ok 12933 194: ok 12934 194: ok 12935 194: ok 12936 194: ok 12937 194: ok 12938 194: ok 12939 194: ok 12940 194: ok 12941 194: ok 12942 194: ok 12943 194: ok 12944 194: ok 12945 194: ok 12946 194: ok 12947 194: ok 12948 194: ok 12949 194: ok 12950 194: ok 12951 194: ok 12952 194: ok 12953 194: ok 12954 194: ok 12955 194: ok 12956 194: ok 12957 194: ok 12958 194: ok 12959 194: ok 12960 194: ok 12961 194: ok 12962 194: ok 12963 194: ok 12964 194: ok 12965 194: ok 12966 194: ok 12967 194: ok 12968 194: ok 12969 194: ok 12970 194: ok 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ok 13114 194: ok 13115 194: ok 13116 194: ok 13117 194: ok 13118 194: ok 13119 194: ok 13120 194: ok 13121 194: ok 13122 194: ok 13123 194: ok 13124 194: ok 13125 194: ok 13126 194: ok 13127 194: ok 13128 194: ok 13129 194: ok 13130 194: ok 13131 194: ok 13132 194: ok 13133 194: ok 13134 194: ok 13135 194: ok 13136 194: ok 13137 194: ok 13138 194: ok 13139 194: ok 13140 194: ok 13141 194: ok 13142 194: ok 13143 194: ok 13144 194: ok 13145 194: ok 13146 194: ok 13147 194: ok 13148 194: ok 13149 194: ok 13150 194: ok 13151 194: ok 13152 194: ok 13153 194: ok 13154 194: ok 13155 194: ok 13156 194: ok 13157 194: ok 13158 194: ok 13159 194: ok 13160 194: ok 13161 194: ok 13162 194: ok 13163 194: ok 13164 194: ok 13165 194: ok 13166 194: ok 13167 194: ok 13168 194: ok 13169 194: ok 13170 194: ok 13171 194: ok 13172 194: ok 13173 194: ok 13174 194: ok 13175 194: ok 13176 194: ok 13177 194: ok 13178 194: ok 13179 194: ok 13180 194: ok 13181 194: ok 13182 194: ok 13183 194: ok 13184 194: ok 13185 194: ok 13186 194: ok 13187 194: ok 13188 194: ok 13189 194: ok 13190 194: ok 13191 194: ok 13192 194: ok 13193 194: ok 13194 194: ok 13195 194: ok 13196 194: ok 13197 194: ok 13198 194: ok 13199 194: ok 13200 194: ok 13201 194: ok 13202 194: ok 13203 194: ok 13204 194: ok 13205 194: ok 13206 194: ok 13207 194: ok 13208 194: ok 13209 194: ok 13210 194: ok 13211 194: ok 13212 194: ok 13213 194: ok 13214 194: ok 13215 194: ok 13216 194: ok 13217 194: ok 13218 194: ok 13219 194: ok 13220 194: ok 13221 194: ok 13222 194: ok 13223 194: ok 13224 194: ok 13225 194: ok 13226 194: ok 13227 194: ok 13228 194: ok 13229 194: ok 13230 194: ok 13231 194: ok 13232 194: ok 13233 194: ok 13234 194: ok 13235 194: ok 13236 194: ok 13237 194: ok 13238 194: ok 13239 194: ok 13240 194: ok 13241 194: ok 13242 194: ok 13243 194: ok 13244 194: ok 13245 194: ok 13246 194: ok 13247 194: ok 13248 194: ok 13249 194: ok 13250 194: ok 13251 194: ok 13252 194: ok 13253 194: ok 13254 194: ok 13255 194: ok 13256 194: ok 13257 194: ok 13258 194: ok 13259 194: ok 13260 194: ok 13261 194: ok 13262 194: ok 13263 194: ok 13264 194: ok 13265 194: ok 13266 194: ok 13267 194: ok 13268 194: ok 13269 194: ok 13270 194: ok 13271 194: ok 13272 194: ok 13273 194: ok 13274 194: ok 13275 194: ok 13276 194: ok 13277 194: ok 13278 194: ok 13279 194: ok 13280 194: ok 13281 194: ok 13282 194: ok 13283 194: ok 13284 194: ok 13285 194: ok 13286 194: ok 13287 194: ok 13288 194: ok 13289 194: ok 13290 194: ok 13291 194: ok 13292 194: ok 13293 194: ok 13294 194: ok 13295 194: ok 13296 194: ok 13297 194: ok 13298 194: ok 13299 194: ok 13300 194: ok 13301 194: ok 13302 194: ok 13303 194: ok 13304 194: ok 13305 194: ok 13306 194: ok 13307 194: ok 13308 194: ok 13309 194: ok 13310 194: ok 13311 194: ok 13312 194: ok 13313 194: ok 13314 194: ok 13315 194: ok 13316 194: ok 13317 194: ok 13318 194: ok 13319 194: ok 13320 194: ok 13321 194: ok 13322 194: ok 13323 194: ok 13324 194: ok 13325 194: ok 13326 194: ok 13327 194: ok 13328 194: ok 13329 194: ok 13330 194: ok 13331 194: ok 13332 194: ok 13333 194: ok 13334 194: ok 13335 194: ok 13336 194: ok 13337 194: ok 13338 194: ok 13339 194: ok 13340 194: ok 13341 194: ok 13342 194: ok 13343 194: ok 13344 194: ok 13345 194: ok 13346 194: ok 13347 194: ok 13348 194: ok 13349 194: ok 13350 194: ok 13351 194: ok 13352 194: ok 13353 194: ok 13354 194: ok 13355 194: ok 13356 194: ok 13357 194: ok 13358 194: ok 13359 194: ok 13360 194: ok 13361 194: ok 13362 194: ok 13363 194: ok 13364 194: ok 13365 194: ok 13366 194: ok 13367 194: ok 13368 194: ok 13369 194: ok 13370 194: ok 13371 194: ok 13372 194: ok 13373 194: ok 13374 194: ok 13375 194: ok 13376 194: ok 13377 194: ok 13378 194: ok 13379 194: ok 13380 194: ok 13381 194: ok 13382 194: ok 13383 194: ok 13384 194: ok 13385 194: ok 13386 194: ok 13387 194: ok 13388 194: ok 13389 194: ok 13390 194: ok 13391 194: ok 13392 194: ok 13393 194: ok 13394 194: ok 13395 194: ok 13396 194: ok 13397 194: ok 13398 194: ok 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194: ok 13471 194: ok 13472 194: ok 13473 194: ok 13474 194: ok 13475 194: ok 13476 194: ok 13477 194: ok 13478 194: ok 13479 194: ok 13480 194: ok 13481 194: ok 13482 194: ok 13483 194: ok 13484 194: ok 13485 194: ok 13486 194: ok 13487 194: ok 13488 194: ok 13489 194: ok 13490 194: ok 13491 194: ok 13492 194: ok 13493 194: ok 13494 194: ok 13495 194: ok 13496 194: ok 13497 194: ok 13498 194: ok 13499 194: ok 13500 194: ok 13501 194: ok 13502 194: ok 13503 194: ok 13504 194: ok 13505 194: ok 13506 194: ok 13507 194: ok 13508 194: ok 13509 194: ok 13510 194: ok 13511 194: ok 13512 194: ok 13513 194: ok 13514 194: ok 13515 194: ok 13516 194: ok 13517 194: ok 13518 194: ok 13519 194: ok 13520 194: ok 13521 194: ok 13522 194: ok 13523 194: ok 13524 194: ok 13525 194: ok 13526 194: ok 13527 194: ok 13528 194: ok 13529 194: ok 13530 194: ok 13531 194: ok 13532 194: ok 13533 194: ok 13534 194: ok 13535 194: ok 13536 194: ok 13537 194: ok 13538 194: ok 13539 194: ok 13540 194: ok 13541 194: ok 13542 194: ok 13543 194: ok 13544 194: ok 13545 194: ok 13546 194: ok 13547 194: ok 13548 194: ok 13549 194: ok 13550 194: ok 13551 194: ok 13552 194: ok 13553 194: ok 13554 194: ok 13555 194: ok 13556 194: ok 13557 194: ok 13558 194: ok 13559 194: ok 13560 194: ok 13561 194: ok 13562 194: ok 13563 194: ok 13564 194: ok 13565 194: ok 13566 194: ok 13567 194: ok 13568 194: ok 13569 194: ok 13570 194: ok 13571 194: ok 13572 194: ok 13573 194: ok 13574 194: ok 13575 194: ok 13576 194: ok 13577 194: ok 13578 194: ok 13579 194: ok 13580 194: ok 13581 194: ok 13582 194: ok 13583 194: ok 13584 194: ok 13585 194: ok 13586 194: ok 13587 194: ok 13588 194: ok 13589 194: ok 13590 194: ok 13591 194: ok 13592 194: ok 13593 194: ok 13594 194: ok 13595 194: ok 13596 194: ok 13597 194: ok 13598 194: ok 13599 194: ok 13600 194: ok 13601 194: ok 13602 194: ok 13603 194: ok 13604 194: ok 13605 194: ok 13606 194: ok 13607 194: ok 13608 194: ok 13609 194: ok 13610 194: ok 13611 194: ok 13612 194: ok 13613 194: ok 13614 194: ok 13615 194: ok 13616 194: ok 13617 194: ok 13618 194: ok 13619 194: ok 13620 194: ok 13621 194: ok 13622 194: ok 13623 194: ok 13624 194: ok 13625 194: ok 13626 194: ok 13627 194: ok 13628 194: ok 13629 194: ok 13630 194: ok 13631 194: ok 13632 194: ok 13633 194: ok 13634 194: ok 13635 194: ok 13636 194: ok 13637 194: ok 13638 194: ok 13639 194: ok 13640 194: ok 13641 194: ok 13642 194: ok 13643 194: ok 13644 194: ok 13645 194: ok 13646 194: ok 13647 194: ok 13648 194: ok 13649 194: ok 13650 194: ok 13651 194: ok 13652 194: ok 13653 194: ok 13654 194: ok 13655 194: ok 13656 194: ok 13657 194: ok 13658 194: ok 13659 194: ok 13660 194: ok 13661 194: ok 13662 194: ok 13663 194: ok 13664 194: ok 13665 194: ok 13666 194: ok 13667 194: ok 13668 194: ok 13669 194: ok 13670 194: ok 13671 194: ok 13672 194: ok 13673 194: ok 13674 194: ok 13675 194: ok 13676 194: ok 13677 194: ok 13678 194: ok 13679 194: ok 13680 194: ok 13681 194: ok 13682 194: ok 13683 194: ok 13684 194: ok 13685 194: ok 13686 194: ok 13687 194: ok 13688 194: ok 13689 194: ok 13690 194: ok 13691 194: ok 13692 194: ok 13693 194: ok 13694 194: ok 13695 194: ok 13696 194: ok 13697 194: ok 13698 194: ok 13699 194: ok 13700 194: ok 13701 194: ok 13702 194: ok 13703 194: ok 13704 194: ok 13705 194: ok 13706 194: ok 13707 194: ok 13708 194: ok 13709 194: ok 13710 194: ok 13711 194: ok 13712 194: ok 13713 194: ok 13714 194: ok 13715 194: ok 13716 194: ok 13717 194: ok 13718 194: ok 13719 194: ok 13720 194: ok 13721 194: ok 13722 194: ok 13723 194: ok 13724 194: ok 13725 194: ok 13726 194: ok 13727 194: ok 13728 194: ok 13729 194: ok 13730 194: ok 13731 194: ok 13732 194: ok 13733 194: ok 13734 194: ok 13735 194: ok 13736 194: ok 13737 194: ok 13738 194: ok 13739 194: ok 13740 194: ok 13741 194: ok 13742 194: ok 13743 194: ok 13744 194: ok 13745 194: ok 13746 194: ok 13747 194: ok 13748 194: ok 13749 194: ok 13750 194: ok 13751 194: ok 13752 194: ok 13753 194: ok 13754 194: ok 13755 194: ok 13756 194: ok 13757 194: ok 13758 194: ok 13759 194: ok 13760 194: ok 13761 194: ok 13762 194: ok 13763 194: ok 13764 194: ok 13765 194: ok 13766 194: ok 13767 194: ok 13768 194: ok 13769 194: ok 13770 194: ok 13771 194: ok 13772 194: ok 13773 194: ok 13774 194: ok 13775 194: ok 13776 194: ok 13777 194: ok 13778 194: ok 13779 194: ok 13780 194: ok 13781 194: ok 13782 194: ok 13783 194: ok 13784 194: ok 13785 194: ok 13786 194: ok 13787 194: ok 13788 194: ok 13789 194: ok 13790 194: ok 13791 194: ok 13792 194: ok 13793 194: ok 13794 194: ok 13795 194: ok 13796 194: ok 13797 194: ok 13798 194: ok 13799 194: ok 13800 194: ok 13801 194: ok 13802 194: ok 13803 194: ok 13804 194: ok 13805 194: ok 13806 194: ok 13807 194: ok 13808 194: ok 13809 194: ok 13810 194: ok 13811 194: ok 13812 194: ok 13813 194: ok 13814 194: ok 13815 194: ok 13816 194: ok 13817 194: ok 13818 194: ok 13819 194: ok 13820 194: ok 13821 194: ok 13822 194: ok 13823 194: ok 13824 194: ok 13825 194: ok 13826 194: ok 13827 194: ok 13828 194: ok 13829 194: ok 13830 194: ok 13831 194: ok 13832 194: ok 13833 194: ok 13834 194: ok 13835 194: ok 13836 194: ok 13837 194: ok 13838 194: ok 13839 194: ok 13840 194: ok 13841 194: ok 13842 194: ok 13843 194: ok 13844 194: ok 13845 194: ok 13846 194: ok 13847 194: ok 13848 194: ok 13849 194: ok 13850 194: ok 13851 194: ok 13852 194: ok 13853 194: ok 13854 194: ok 13855 194: ok 13856 194: ok 13857 194: ok 13858 194: ok 13859 194: ok 13860 194: ok 13861 194: ok 13862 194: ok 13863 194: ok 13864 194: ok 13865 194: ok 13866 194: ok 13867 194: ok 13868 194: ok 13869 194: ok 13870 194: ok 13871 194: ok 13872 194: ok 13873 194: ok 13874 194: ok 13875 194: ok 13876 194: ok 13877 194: ok 13878 194: ok 13879 194: ok 13880 194: ok 13881 194: ok 13882 194: ok 13883 194: ok 13884 194: ok 13885 194: ok 13886 194: ok 13887 194: ok 13888 194: ok 13889 194: ok 13890 194: ok 13891 194: ok 13892 194: ok 13893 194: ok 13894 194: ok 13895 194: ok 13896 194: ok 13897 194: ok 13898 194: ok 13899 194: ok 13900 194: ok 13901 194: ok 13902 194: ok 13903 194: ok 13904 194: ok 13905 194: ok 13906 194: ok 13907 194: ok 13908 194: ok 13909 194: ok 13910 194: ok 13911 194: ok 13912 194: ok 13913 194: ok 13914 194: ok 13915 194: ok 13916 194: ok 13917 194: ok 13918 194: ok 13919 194: ok 13920 194: ok 13921 194: ok 13922 194: ok 13923 194: ok 13924 194: ok 13925 194: ok 13926 194: ok 13927 194: ok 13928 194: ok 13929 194: ok 13930 194: ok 13931 194: ok 13932 194: ok 13933 194: ok 13934 194: ok 13935 194: ok 13936 194: ok 13937 194: ok 13938 194: ok 13939 194: ok 13940 194: ok 13941 194: ok 13942 194: ok 13943 194: ok 13944 194: ok 13945 194: ok 13946 194: ok 13947 194: ok 13948 194: ok 13949 194: ok 13950 194: ok 13951 194: ok 13952 194: ok 13953 194: ok 13954 194: ok 13955 194: ok 13956 194: ok 13957 194: ok 13958 194: ok 13959 194: ok 13960 194: ok 13961 194: ok 13962 194: ok 13963 194: ok 13964 194: ok 13965 194: ok 13966 194: ok 13967 194: ok 13968 194: ok 13969 194: ok 13970 194: ok 13971 194: ok 13972 194: ok 13973 194: ok 13974 194: ok 13975 194: ok 13976 194: ok 13977 194: ok 13978 194: ok 13979 194: ok 13980 194: ok 13981 194: ok 13982 194: ok 13983 194: ok 13984 194: ok 13985 194: ok 13986 194: ok 13987 194: ok 13988 194: ok 13989 194: ok 13990 194: ok 13991 194: ok 13992 194: ok 13993 194: ok 13994 194: ok 13995 194: ok 13996 194: ok 13997 194: ok 13998 194: ok 13999 194: ok 14000 194: ok 14001 194: ok 14002 194: ok 14003 194: ok 14004 194: ok 14005 194: ok 14006 194: ok 14007 194: ok 14008 194: ok 14009 194: ok 14010 194: ok 14011 194: ok 14012 194: ok 14013 194: ok 14014 194: ok 14015 194: ok 14016 194: ok 14017 194: ok 14018 194: ok 14019 194: ok 14020 194: ok 14021 194: ok 14022 194: ok 14023 194: ok 14024 194: ok 14025 194: ok 14026 194: ok 14027 194: ok 14028 194: ok 14029 194: ok 14030 194: ok 14031 194: ok 14032 194: ok 14033 194: ok 14034 194: ok 14035 194: ok 14036 194: ok 14037 194: ok 14038 194: ok 14039 194: ok 14040 194: ok 14041 194: ok 14042 194: ok 14043 194: ok 14044 194: ok 14045 194: ok 14046 194: ok 14047 194: ok 14048 194: ok 14049 194: ok 14050 194: ok 14051 194: ok 14052 194: ok 14053 194: ok 14054 194: ok 14055 194: ok 14056 194: ok 14057 194: ok 14058 194: ok 14059 194: ok 14060 194: ok 14061 194: ok 14062 194: ok 14063 194: ok 14064 194: ok 14065 194: ok 14066 194: ok 14067 194: ok 14068 194: ok 14069 194: ok 14070 194: ok 14071 194: ok 14072 194: ok 14073 194: ok 14074 194: ok 14075 194: ok 14076 194: ok 14077 194: ok 14078 194: ok 14079 194: ok 14080 194: ok 14081 194: ok 14082 194: ok 14083 194: ok 14084 194: ok 14085 194: ok 14086 194: ok 14087 194: ok 14088 194: ok 14089 194: ok 14090 194: ok 14091 194: ok 14092 194: ok 14093 194: ok 14094 194: ok 14095 194: ok 14096 194: ok 14097 194: ok 14098 194: ok 14099 194: ok 14100 194: ok 14101 194: ok 14102 194: ok 14103 194: ok 14104 194: ok 14105 194: ok 14106 194: ok 14107 194: ok 14108 194: ok 14109 194: ok 14110 194: ok 14111 194: ok 14112 194: ok 14113 194: ok 14114 194: ok 14115 194: ok 14116 194: ok 14117 194: ok 14118 194: ok 14119 194: ok 14120 194: ok 14121 194: ok 14122 194: ok 14123 194: ok 14124 194: ok 14125 194: ok 14126 194: ok 14127 194: ok 14128 194: ok 14129 194: ok 14130 194: ok 14131 194: ok 14132 194: ok 14133 194: ok 14134 194: ok 14135 194: ok 14136 194: ok 14137 194: ok 14138 194: ok 14139 194: ok 14140 194: ok 14141 194: ok 14142 194: ok 14143 194: ok 14144 194: ok 14145 194: ok 14146 194: ok 14147 194: ok 14148 194: ok 14149 194: ok 14150 194: ok 14151 194: ok 14152 194: ok 14153 194: ok 14154 194: ok 14155 194: ok 14156 194: ok 14157 194: ok 14158 194: ok 14159 194: ok 14160 194: ok 14161 194: ok 14162 194: ok 14163 194: ok 14164 194: ok 14165 194: ok 14166 194: ok 14167 194: ok 14168 194: ok 14169 194: ok 14170 194: ok 14171 194: ok 14172 194: ok 14173 194: ok 14174 194: ok 14175 194: ok 14176 194: ok 14177 194: ok 14178 194: ok 14179 194: ok 14180 194: ok 14181 194: ok 14182 194: ok 14183 194: ok 14184 194: ok 14185 194: ok 14186 194: ok 14187 194: ok 14188 194: ok 14189 194: ok 14190 194: ok 14191 194: ok 14192 194: ok 14193 194: ok 14194 194: ok 14195 194: ok 14196 194: ok 14197 194: ok 14198 194: ok 14199 194: ok 14200 194: ok 14201 194: ok 14202 194: ok 14203 194: ok 14204 194: ok 14205 194: ok 14206 194: ok 14207 194: ok 14208 194: ok 14209 194: ok 14210 194: ok 14211 194: ok 14212 194: ok 14213 194: ok 14214 194: ok 14215 194: ok 14216 194: ok 14217 194: ok 14218 194: ok 14219 194: ok 14220 194: ok 14221 194: ok 14222 194: ok 14223 194: ok 14224 194: ok 14225 194: ok 14226 194: ok 14227 194: ok 14228 194: ok 14229 194: ok 14230 194: ok 14231 194: ok 14232 194: ok 14233 194: ok 14234 194: ok 14235 194: ok 14236 194: ok 14237 194: ok 14238 194: ok 14239 194: ok 14240 194: ok 14241 194: ok 14242 194: ok 14243 194: ok 14244 194: ok 14245 194: ok 14246 194: ok 14247 194: ok 14248 194: ok 14249 194: ok 14250 194: ok 14251 194: ok 14252 194: ok 14253 194: ok 14254 194: ok 14255 194: ok 14256 194: ok 14257 194: ok 14258 194: ok 14259 194: ok 14260 194: ok 14261 194: ok 14262 194: ok 14263 194: ok 14264 194: ok 14265 194: ok 14266 194: ok 14267 194: ok 14268 194: ok 14269 194: ok 14270 194: ok 14271 194: ok 14272 194: ok 14273 194: ok 14274 194: ok 14275 194: ok 14276 194: ok 14277 194: ok 14278 194: ok 14279 194: ok 14280 194: ok 14281 194: ok 14282 194: ok 14283 194: ok 14284 194: ok 14285 194: ok 14286 194: ok 14287 194: ok 14288 194: ok 14289 194: ok 14290 194: ok 14291 194: ok 14292 194: ok 14293 194: ok 14294 194: ok 14295 194: ok 14296 194: ok 14297 194: ok 14298 194: ok 14299 194: ok 14300 194: ok 14301 194: ok 14302 194: ok 14303 194: ok 14304 194: ok 14305 194: ok 14306 194: ok 14307 194: ok 14308 194: ok 14309 194: ok 14310 194: ok 14311 194: ok 14312 194: ok 14313 194: ok 14314 194: ok 14315 194: ok 14316 194: ok 14317 194: ok 14318 194: ok 14319 194: ok 14320 194: ok 14321 194: ok 14322 194: ok 14323 194: ok 14324 194: ok 14325 194: ok 14326 194: ok 14327 194: ok 14328 194: ok 14329 194: ok 14330 194: ok 14331 194: ok 14332 194: ok 14333 194: ok 14334 194: ok 14335 194: ok 14336 194: ok 14337 194: ok 14338 194: ok 14339 194: ok 14340 194: ok 14341 194: ok 14342 194: ok 14343 194: ok 14344 194: ok 14345 194: ok 14346 194: ok 14347 194: ok 14348 194: ok 14349 194: ok 14350 194: ok 14351 194: ok 14352 194: ok 14353 194: ok 14354 194: ok 14355 194: ok 14356 194: ok 14357 194: ok 14358 194: ok 14359 194: ok 14360 194: ok 14361 194: ok 14362 194: ok 14363 194: ok 14364 194: ok 14365 194: ok 14366 194: ok 14367 194: ok 14368 194: ok 14369 194: ok 14370 194: ok 14371 194: ok 14372 194: ok 14373 194: ok 14374 194: ok 14375 194: ok 14376 194: ok 14377 194: ok 14378 194: ok 14379 194: ok 14380 194: ok 14381 194: ok 14382 194: ok 14383 194: ok 14384 194: ok 14385 194: ok 14386 194: ok 14387 194: ok 14388 194: ok 14389 194: ok 14390 194: ok 14391 194: ok 14392 194: ok 14393 194: ok 14394 194: ok 14395 194: ok 14396 194: ok 14397 194: ok 14398 194: ok 14399 194: ok 14400 194: ok 14401 194: ok 14402 194: ok 14403 194: ok 14404 194: ok 14405 194: ok 14406 194: ok 14407 194: ok 14408 194: ok 14409 194: ok 14410 194: ok 14411 194: ok 14412 194: ok 14413 194: ok 14414 194: ok 14415 194: ok 14416 194: ok 14417 194: ok 14418 194: ok 14419 194: ok 14420 194: ok 14421 194: ok 14422 194: ok 14423 194: ok 14424 194: ok 14425 194: ok 14426 194: ok 14427 194: ok 14428 194: ok 14429 194: ok 14430 194: ok 14431 194: ok 14432 194: ok 14433 194: ok 14434 194: ok 14435 194: ok 14436 194: ok 14437 194: ok 14438 194: ok 14439 194: ok 14440 194: ok 14441 194: ok 14442 194: ok 14443 194: ok 14444 194: ok 14445 194: ok 14446 194: ok 14447 194: ok 14448 194: ok 14449 194: ok 14450 194: ok 14451 194: ok 14452 194: ok 14453 194: ok 14454 194: ok 14455 194: ok 14456 194: ok 14457 194: ok 14458 194: ok 14459 194: ok 14460 194: ok 14461 194: ok 14462 194: ok 14463 194: ok 14464 194: ok 14465 194: ok 14466 194: ok 14467 194: ok 14468 194: ok 14469 194: ok 14470 194: ok 14471 194: ok 14472 194: ok 14473 194: ok 14474 194: ok 14475 194: ok 14476 194: ok 14477 194: ok 14478 194: ok 14479 194: ok 14480 194: ok 14481 194: ok 14482 194: ok 14483 194: ok 14484 194: ok 14485 194: ok 14486 194: ok 14487 194: ok 14488 194: ok 14489 194: ok 14490 194: ok 14491 194: ok 14492 194: ok 14493 194: ok 14494 194: ok 14495 194: ok 14496 194: ok 14497 194: ok 14498 194: ok 14499 194: ok 14500 194: ok 14501 194: ok 14502 194: ok 14503 194: ok 14504 194: ok 14505 194: ok 14506 194: ok 14507 194: ok 14508 194: ok 14509 194: ok 14510 194: ok 14511 194: ok 14512 194: ok 14513 194: ok 14514 194: ok 14515 194: ok 14516 194: ok 14517 194: ok 14518 194: ok 14519 194: ok 14520 194: ok 14521 194: ok 14522 194: ok 14523 194: ok 14524 194: ok 14525 194: ok 14526 194: ok 14527 194: ok 14528 194: ok 14529 194: ok 14530 194: ok 14531 194: ok 14532 194: ok 14533 194: ok 14534 194: ok 14535 194: ok 14536 194: ok 14537 194: ok 14538 194: ok 14539 194: ok 14540 194: ok 14541 194: ok 14542 194: ok 14543 194: ok 14544 194: ok 14545 194: ok 14546 194: ok 14547 194: ok 14548 194: ok 14549 194: ok 14550 194: ok 14551 194: ok 14552 194: ok 14553 194: ok 14554 194: ok 14555 194: ok 14556 194: ok 14557 194: ok 14558 194: ok 14559 194: ok 14560 194: ok 14561 194: ok 14562 194: ok 14563 194: ok 14564 194: ok 14565 194: ok 14566 194: ok 14567 194: ok 14568 194: ok 14569 194: ok 14570 194: ok 14571 194: ok 14572 194: ok 14573 194: ok 14574 194: ok 14575 194: ok 14576 194: ok 14577 194: ok 14578 194: ok 14579 194: ok 14580 194: ok 14581 194: ok 14582 194: ok 14583 194: ok 14584 194: ok 14585 194: ok 14586 194: ok 14587 194: ok 14588 194: ok 14589 194: ok 14590 194: ok 14591 194: ok 14592 194: ok 14593 194: ok 14594 194: ok 14595 194: ok 14596 194: ok 14597 194: ok 14598 194: ok 14599 194: ok 14600 194: ok 14601 194: ok 14602 194: ok 14603 194: ok 14604 194: ok 14605 194: ok 14606 194: ok 14607 194: ok 14608 194: ok 14609 194: ok 14610 194: ok 14611 194: ok 14612 194: ok 14613 194: ok 14614 194: ok 14615 194: ok 14616 194: ok 14617 194: ok 14618 194: ok 14619 194: ok 14620 194: ok 14621 194: ok 14622 194: ok 14623 194: ok 14624 194: ok 14625 194: ok 14626 194: ok 14627 194: ok 14628 194: ok 14629 194: ok 14630 194: ok 14631 194: ok 14632 194: ok 14633 194: ok 14634 194: ok 14635 194: ok 14636 194: ok 14637 194: ok 14638 194: ok 14639 194: ok 14640 194: ok 14641 194: ok 14642 194: ok 14643 194: ok 14644 194: ok 14645 194: ok 14646 194: ok 14647 194: ok 14648 194: ok 14649 194: ok 14650 194: ok 14651 194: ok 14652 194: ok 14653 194: ok 14654 194: ok 14655 194: ok 14656 194: ok 14657 194: ok 14658 194: ok 14659 194: ok 14660 194: ok 14661 194: ok 14662 194: ok 14663 194: ok 14664 194: ok 14665 194: ok 14666 194: ok 14667 194: ok 14668 194: ok 14669 194: ok 14670 194: ok 14671 194: ok 14672 194: ok 14673 194: ok 14674 194: ok 14675 194: ok 14676 194: ok 14677 194: ok 14678 194: ok 14679 194: ok 14680 194: ok 14681 194: ok 14682 194: ok 14683 194: ok 14684 194: ok 14685 194: ok 14686 194: ok 14687 194: ok 14688 194: ok 14689 194: ok 14690 194: ok 14691 194: ok 14692 194: ok 14693 194: ok 14694 194: ok 14695 194: ok 14696 194: ok 14697 194: ok 14698 194: ok 14699 194: ok 14700 194: ok 14701 194: ok 14702 194: ok 14703 194: ok 14704 194: ok 14705 194: ok 14706 194: ok 14707 194: ok 14708 194: ok 14709 194: ok 14710 194: ok 14711 194: ok 14712 194: ok 14713 194: ok 14714 194: ok 14715 194: ok 14716 194: ok 14717 194: ok 14718 194: ok 14719 194: ok 14720 194: ok 14721 194: ok 14722 194: ok 14723 194: ok 14724 194: ok 14725 194: ok 14726 194: ok 14727 194: ok 14728 194: ok 14729 194: ok 14730 194: ok 14731 194: ok 14732 194: ok 14733 194: ok 14734 194: ok 14735 194: ok 14736 194: ok 14737 194: ok 14738 194: ok 14739 194: ok 14740 194: ok 14741 194: ok 14742 194: ok 14743 194: ok 14744 194: ok 14745 194: ok 14746 194: ok 14747 194: ok 14748 194: ok 14749 194: ok 14750 194: ok 14751 194: ok 14752 194: ok 14753 194: ok 14754 194: ok 14755 194: ok 14756 194: ok 14757 194: ok 14758 194: ok 14759 194: ok 14760 194: ok 14761 194: ok 14762 194: ok 14763 194: ok 14764 194: ok 14765 194: ok 14766 194: ok 14767 194: ok 14768 194: ok 14769 194: ok 14770 194: ok 14771 194: ok 14772 194: ok 14773 194: ok 14774 194: ok 14775 194: ok 14776 194: ok 14777 194: ok 14778 194: ok 14779 194: ok 14780 194: ok 14781 194: ok 14782 194: ok 14783 194: ok 14784 194: ok 14785 194: ok 14786 194: ok 14787 194: ok 14788 194: ok 14789 194: ok 14790 194: ok 14791 194: ok 14792 194: ok 14793 194: ok 14794 194: ok 14795 194: ok 14796 194: ok 14797 194: ok 14798 194: ok 14799 194: ok 14800 194: ok 14801 194: ok 14802 194: ok 14803 194: ok 14804 194: ok 14805 194: ok 14806 194: ok 14807 194: ok 14808 194: ok 14809 194: ok 14810 194: ok 14811 194: ok 14812 194: ok 14813 194: ok 14814 194: ok 14815 194: ok 14816 194: ok 14817 194: ok 14818 194: ok 14819 194: ok 14820 194: ok 14821 194: ok 14822 194: ok 14823 194: ok 14824 194: ok 14825 194: ok 14826 194: ok 14827 194: ok 14828 194: ok 14829 194: ok 14830 194: ok 14831 194: ok 14832 194: ok 14833 194: ok 14834 194: ok 14835 194: ok 14836 194: ok 14837 194: ok 14838 194: ok 14839 194: ok 14840 194: ok 14841 194: ok 14842 194: ok 14843 194: ok 14844 194: ok 14845 194: ok 14846 194: ok 14847 194: ok 14848 194: ok 14849 194: ok 14850 194: ok 14851 194: ok 14852 194: ok 14853 194: ok 14854 194: ok 14855 194: ok 14856 194: ok 14857 194: ok 14858 194: ok 14859 194: ok 14860 194: ok 14861 194: ok 14862 194: ok 14863 194: ok 14864 194: ok 14865 194: ok 14866 194: ok 14867 194: ok 14868 194: ok 14869 194: ok 14870 194: ok 14871 194: ok 14872 194: ok 14873 194: ok 14874 194: ok 14875 194: ok 14876 194: ok 14877 194: ok 14878 194: ok 14879 194: ok 14880 194: ok 14881 194: ok 14882 194: ok 14883 194: ok 14884 194: ok 14885 194: ok 14886 194: ok 14887 194: ok 14888 194: ok 14889 194: ok 14890 194: ok 14891 194: ok 14892 194: ok 14893 194: ok 14894 194: ok 14895 194: ok 14896 194: ok 14897 194: ok 14898 194: ok 14899 194: ok 14900 194: ok 14901 194: ok 14902 194: ok 14903 194: ok 14904 194: ok 14905 194: ok 14906 194: ok 14907 194: ok 14908 194: ok 14909 194: ok 14910 194: ok 14911 194: ok 14912 194: ok 14913 194: ok 14914 194: ok 14915 194: ok 14916 194: ok 14917 194: ok 14918 194: ok 14919 194: ok 14920 194: ok 14921 194: ok 14922 194: ok 14923 194: ok 14924 194: ok 14925 194: ok 14926 194: ok 14927 194: ok 14928 194: ok 14929 194: ok 14930 194: ok 14931 194: ok 14932 194: ok 14933 194: ok 14934 194: ok 14935 194: ok 14936 194: ok 14937 194: ok 14938 194: ok 14939 194: ok 14940 194: ok 14941 194: ok 14942 194: ok 14943 194: ok 14944 194: ok 14945 194: ok 14946 194: ok 14947 194: ok 14948 194: ok 14949 194: ok 14950 194: ok 14951 194: ok 14952 194: ok 14953 194: ok 14954 194: ok 14955 194: ok 14956 194: ok 14957 194: ok 14958 194: ok 14959 194: ok 14960 194: ok 14961 194: ok 14962 194: ok 14963 194: ok 14964 194: ok 14965 194: ok 14966 194: ok 14967 194: ok 14968 194: ok 14969 194: ok 14970 194: ok 14971 194: ok 14972 194: ok 14973 194: ok 14974 194: ok 14975 194: ok 14976 194: ok 14977 194: ok 14978 194: ok 14979 194: ok 14980 194: ok 14981 194: ok 14982 194: ok 14983 194: ok 14984 194: ok 14985 194: ok 14986 194: ok 14987 194: ok 14988 194: ok 14989 194: ok 14990 194: ok 14991 194: ok 14992 194: ok 14993 194: ok 14994 194: ok 14995 194: ok 14996 194: ok 14997 194: ok 14998 194: ok 14999 194: ok 15000 194: # math: passed testBasics_vector3 194: # math: entering testBasics_matrix3x3 195: ok 7819 195: ok 7820 195: ok 7821 195: ok 7822 195: ok 7823 195: ok 7824 195: ok 7825 195: ok 7826 195: ok 7827 195: ok 7828 195: ok 7829 195: ok 7830 195: ok 7831 195: ok 7832 195: ok 7833 195: ok 7834 195: ok 7835 195: ok 7836 195: ok 7837 195: ok 7838 195: ok 7839 195: ok 7840 195: ok 7841 195: ok 7842 195: ok 7843 195: ok 7844 195: ok 7845 195: ok 7846 195: ok 7847 195: ok 7848 195: ok 7849 195: ok 7850 195: ok 7851 195: ok 7852 195: ok 7853 195: ok 7854 195: ok 7855 195: ok 7856 195: ok 7857 195: ok 7858 195: ok 7859 195: ok 7860 195: ok 7861 195: ok 7862 195: ok 7863 195: ok 7864 195: ok 7865 195: ok 7866 195: ok 7867 195: ok 7868 195: ok 7869 195: ok 7870 195: ok 7871 195: ok 7872 195: ok 7873 195: ok 7874 195: ok 7875 195: ok 7876 195: ok 7877 195: ok 7878 195: ok 7879 195: ok 7880 195: ok 7881 195: ok 7882 195: ok 7883 195: ok 7884 195: ok 7885 195: ok 7886 195: ok 7887 195: ok 7888 195: ok 7889 195: ok 7890 195: ok 7891 195: ok 7892 195: ok 7893 195: ok 7894 195: ok 7895 195: ok 7896 195: ok 7897 195: ok 7898 195: ok 7899 195: ok 7900 195: ok 7901 195: ok 7902 195: ok 7903 195: ok 7904 195: ok 7905 195: ok 7906 195: ok 7907 195: ok 7908 195: ok 7909 195: ok 7910 195: ok 7911 195: ok 7912 195: ok 7913 195: ok 7914 195: ok 7915 195: ok 7916 195: ok 7917 195: ok 7918 195: ok 7919 195: ok 7920 195: ok 7921 195: ok 7922 195: ok 7923 195: ok 7924 195: ok 7925 195: ok 7926 195: ok 7927 195: ok 7928 195: ok 7929 195: ok 7930 195: ok 7931 195: ok 7932 195: ok 7933 195: ok 7934 195: ok 7935 195: ok 7936 195: ok 7937 195: ok 7938 195: ok 7939 195: ok 7940 195: ok 7941 195: ok 7942 195: ok 7943 195: ok 7944 195: ok 7945 195: ok 7946 195: ok 7947 195: ok 7948 195: ok 7949 195: ok 7950 195: ok 7951 195: ok 7952 195: ok 7953 195: ok 7954 195: ok 7955 195: ok 7956 195: ok 7957 195: ok 7958 195: ok 7959 195: ok 7960 195: ok 7961 195: ok 7962 195: ok 7963 195: ok 7964 195: ok 7965 195: ok 7966 195: ok 7967 195: ok 7968 195: ok 7969 195: ok 7970 195: ok 7971 195: ok 7972 195: ok 7973 195: ok 7974 195: ok 7975 195: ok 7976 195: ok 7977 195: ok 7978 195: ok 7979 195: ok 7980 195: ok 7981 195: ok 7982 195: ok 7983 195: ok 7984 195: ok 7985 195: ok 7986 195: ok 7987 195: ok 7988 195: ok 7989 195: ok 7990 195: ok 7991 195: ok 7992 195: ok 7993 195: ok 7994 195: ok 7995 195: ok 7996 195: ok 7997 195: ok 7998 195: ok 7999 195: ok 8000 195: ok 8001 195: ok 8002 195: ok 8003 195: ok 8004 195: ok 8005 195: ok 8006 195: ok 8007 195: ok 8008 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ok 10723 195: ok 10724 195: ok 10725 195: ok 10726 195: ok 10727 195: ok 10728 195: ok 10729 195: ok 10730 195: ok 10731 195: ok 10732 195: ok 10733 195: ok 10734 195: ok 10735 195: ok 10736 195: ok 10737 195: ok 10738 195: ok 10739 195: ok 10740 195: ok 10741 195: ok 10742 195: ok 10743 195: ok 10744 195: ok 10745 195: ok 10746 195: ok 10747 195: ok 10748 195: ok 10749 195: ok 10750 195: ok 10751 195: ok 10752 195: ok 10753 195: ok 10754 195: ok 10755 195: ok 10756 195: ok 10757 195: ok 10758 195: ok 10759 195: ok 10760 195: ok 10761 195: ok 10762 195: ok 10763 195: ok 10764 195: ok 10765 195: ok 10766 195: ok 10767 195: ok 10768 195: ok 10769 195: ok 10770 195: ok 10771 195: ok 10772 195: ok 10773 195: ok 10774 195: ok 10775 195: ok 10776 195: ok 10777 195: ok 10778 195: ok 10779 195: ok 10780 195: ok 10781 195: ok 10782 195: ok 10783 195: ok 10784 195: ok 10785 195: ok 10786 195: ok 10787 195: ok 10788 195: ok 10789 195: ok 10790 195: ok 10791 195: ok 10792 195: ok 10793 195: ok 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ok 10937 195: ok 10938 195: ok 10939 195: ok 10940 195: ok 10941 195: ok 10942 195: ok 10943 195: ok 10944 195: ok 10945 195: ok 10946 195: ok 10947 195: ok 10948 195: ok 10949 195: ok 10950 195: ok 10951 195: ok 10952 195: ok 10953 195: ok 10954 195: ok 10955 195: ok 10956 195: ok 10957 195: ok 10958 195: ok 10959 195: ok 10960 195: ok 10961 195: ok 10962 195: ok 10963 195: ok 10964 195: ok 10965 195: ok 10966 195: ok 10967 195: ok 10968 195: ok 10969 195: ok 10970 195: ok 10971 195: ok 10972 195: ok 10973 195: ok 10974 195: ok 10975 195: ok 10976 195: ok 10977 195: ok 10978 195: ok 10979 195: ok 10980 195: ok 10981 195: ok 10982 195: ok 10983 195: ok 10984 195: ok 10985 195: ok 10986 195: ok 10987 195: ok 10988 195: ok 10989 195: ok 10990 195: ok 10991 195: ok 10992 195: ok 10993 195: ok 10994 195: ok 10995 195: ok 10996 195: ok 10997 195: ok 10998 195: ok 10999 195: ok 11000 195: ok 11001 195: ok 11002 195: ok 11003 195: ok 11004 195: ok 11005 195: ok 11006 195: ok 11007 195: ok 11008 195: ok 11009 195: ok 11010 195: ok 11011 195: ok 11012 195: ok 11013 195: ok 11014 195: ok 11015 195: ok 11016 195: ok 11017 195: ok 11018 195: ok 11019 195: ok 11020 195: ok 11021 195: ok 11022 195: ok 11023 195: ok 11024 195: ok 11025 195: ok 11026 195: ok 11027 195: ok 11028 195: ok 11029 195: ok 11030 195: ok 11031 195: ok 11032 195: ok 11033 195: ok 11034 195: ok 11035 195: ok 11036 195: ok 11037 195: ok 11038 195: ok 11039 195: ok 11040 195: ok 11041 195: ok 11042 195: ok 11043 195: ok 11044 195: ok 11045 195: ok 11046 195: ok 11047 195: ok 11048 195: ok 11049 195: ok 11050 195: ok 11051 195: ok 11052 195: ok 11053 195: ok 11054 195: ok 11055 195: ok 11056 195: ok 11057 195: ok 11058 195: ok 11059 195: ok 11060 195: ok 11061 195: ok 11062 195: ok 11063 195: ok 11064 195: ok 11065 195: ok 11066 195: ok 11067 195: ok 11068 195: ok 11069 195: ok 11070 195: ok 11071 195: ok 11072 195: ok 11073 195: ok 11074 195: ok 11075 195: ok 11076 195: ok 11077 195: ok 11078 195: ok 11079 195: ok 11080 195: ok 11081 195: ok 11082 195: ok 11083 195: ok 11084 195: ok 11085 195: ok 11086 195: ok 11087 195: ok 11088 195: ok 11089 195: ok 11090 195: ok 11091 195: ok 11092 195: ok 11093 195: ok 11094 195: ok 11095 195: ok 11096 195: ok 11097 195: ok 11098 195: ok 11099 195: ok 11100 195: ok 11101 195: ok 11102 195: ok 11103 195: ok 11104 195: ok 11105 195: ok 11106 195: ok 11107 195: ok 11108 195: ok 11109 195: ok 11110 195: ok 11111 195: ok 11112 195: ok 11113 195: ok 11114 195: ok 11115 195: ok 11116 195: ok 11117 195: ok 11118 195: ok 11119 195: ok 11120 195: ok 11121 195: ok 11122 195: ok 11123 195: ok 11124 195: ok 11125 195: ok 11126 195: ok 11127 195: ok 11128 195: ok 11129 195: ok 11130 195: ok 11131 195: ok 11132 195: ok 11133 195: ok 11134 195: ok 11135 195: ok 11136 195: ok 11137 195: ok 11138 195: ok 11139 195: ok 11140 195: ok 11141 195: ok 11142 195: ok 11143 195: ok 11144 195: ok 11145 195: ok 11146 195: ok 11147 195: ok 11148 195: ok 11149 195: ok 11150 195: ok 11151 195: ok 11152 195: ok 11153 195: ok 11154 195: ok 11155 195: ok 11156 195: ok 11157 195: ok 11158 195: ok 11159 195: ok 11160 195: ok 11161 195: ok 11162 195: ok 11163 195: ok 11164 195: ok 11165 195: ok 11166 195: ok 11167 195: ok 11168 195: ok 11169 195: ok 11170 195: ok 11171 195: ok 11172 195: ok 11173 195: ok 11174 195: ok 11175 195: ok 11176 195: ok 11177 195: ok 11178 195: ok 11179 195: ok 11180 195: ok 11181 195: ok 11182 195: ok 11183 195: ok 11184 195: ok 11185 195: ok 11186 195: ok 11187 195: ok 11188 195: ok 11189 195: ok 11190 195: ok 11191 195: ok 11192 195: ok 11193 195: ok 11194 195: ok 11195 195: ok 11196 195: ok 11197 195: ok 11198 195: ok 11199 195: ok 11200 195: ok 11201 195: ok 11202 195: ok 11203 195: ok 11204 195: ok 11205 195: ok 11206 195: ok 11207 195: ok 11208 195: ok 11209 195: ok 11210 195: ok 11211 195: ok 11212 195: ok 11213 195: ok 11214 195: ok 11215 195: ok 11216 195: ok 11217 195: ok 11218 195: ok 11219 195: ok 11220 195: ok 11221 195: ok 11222 195: ok 11223 195: ok 11224 195: ok 11225 195: ok 11226 195: ok 11227 195: ok 11228 195: ok 11229 195: ok 11230 195: ok 11231 195: ok 11232 195: ok 11233 195: ok 11234 195: ok 11235 195: ok 11236 195: ok 11237 195: ok 11238 195: ok 11239 195: ok 11240 195: ok 11241 195: ok 11242 195: ok 11243 195: ok 11244 195: ok 11245 195: ok 11246 195: ok 11247 195: ok 11248 195: ok 11249 195: ok 11250 195: ok 11251 195: ok 11252 195: ok 11253 195: ok 11254 195: ok 11255 195: ok 11256 195: ok 11257 195: ok 11258 195: ok 11259 195: ok 11260 195: ok 11261 195: ok 11262 195: ok 11263 195: ok 11264 195: ok 11265 195: ok 11266 195: ok 11267 195: ok 11268 195: ok 11269 195: ok 11270 195: ok 11271 195: ok 11272 195: ok 11273 195: ok 11274 195: ok 11275 195: ok 11276 195: ok 11277 195: ok 11278 195: ok 11279 195: ok 11280 195: ok 11281 195: ok 11282 195: ok 11283 195: ok 11284 195: ok 11285 195: ok 11286 195: ok 11287 195: ok 11288 195: ok 11289 195: ok 11290 195: ok 11291 195: ok 11292 195: ok 11293 195: ok 11294 195: ok 11295 195: ok 11296 195: ok 11297 195: ok 11298 195: ok 11299 195: ok 11300 195: ok 11301 195: ok 11302 195: ok 11303 195: ok 11304 195: ok 11305 195: ok 11306 195: ok 11307 195: ok 11308 195: ok 11309 195: ok 11310 195: ok 11311 195: ok 11312 195: ok 11313 195: ok 11314 195: ok 11315 195: ok 11316 195: ok 11317 195: ok 11318 195: ok 11319 195: ok 11320 195: ok 11321 195: ok 11322 195: ok 11323 195: ok 11324 195: ok 11325 195: ok 11326 195: ok 11327 195: ok 11328 195: ok 11329 195: ok 11330 195: ok 11331 195: ok 11332 195: ok 11333 195: ok 11334 195: ok 11335 195: ok 11336 195: ok 11337 195: ok 11338 195: ok 11339 195: ok 11340 195: ok 11341 195: ok 11342 195: ok 11343 195: ok 11344 195: ok 11345 195: ok 11346 195: ok 11347 195: ok 11348 195: ok 11349 195: ok 11350 195: ok 11351 195: ok 11352 195: ok 11353 195: ok 11354 195: ok 11355 195: ok 11356 195: ok 11357 195: ok 11358 195: ok 11359 195: ok 11360 195: ok 11361 195: ok 11362 195: ok 11363 195: ok 11364 195: ok 11365 195: ok 11366 195: ok 11367 195: ok 11368 195: ok 11369 195: ok 11370 195: ok 11371 195: ok 11372 195: ok 11373 195: ok 11374 195: ok 11375 195: ok 11376 195: ok 11377 195: ok 11378 195: ok 11379 195: ok 11380 195: ok 11381 195: ok 11382 195: ok 11383 195: ok 11384 195: ok 11385 195: ok 11386 195: ok 11387 195: ok 11388 195: ok 11389 195: ok 11390 195: ok 11391 195: ok 11392 195: ok 11393 195: ok 11394 195: ok 11395 195: ok 11396 195: ok 11397 195: ok 11398 195: ok 11399 195: ok 11400 195: ok 11401 195: ok 11402 195: ok 11403 195: ok 11404 195: ok 11405 195: ok 11406 195: ok 11407 195: ok 11408 195: ok 11409 195: ok 11410 195: ok 11411 195: ok 11412 195: ok 11413 195: ok 11414 195: ok 11415 195: ok 11416 195: ok 11417 195: ok 11418 195: ok 11419 195: ok 11420 195: ok 11421 195: ok 11422 195: ok 11423 195: ok 11424 195: ok 11425 195: ok 11426 195: ok 11427 195: ok 11428 195: ok 11429 195: ok 11430 195: ok 11431 195: ok 11432 195: ok 11433 195: ok 11434 195: ok 11435 195: ok 11436 195: ok 11437 195: ok 11438 195: ok 11439 195: ok 11440 195: ok 11441 195: ok 11442 195: ok 11443 195: ok 11444 195: ok 11445 195: ok 11446 195: ok 11447 195: ok 11448 195: ok 11449 195: ok 11450 195: ok 11451 195: ok 11452 195: ok 11453 195: ok 11454 195: ok 11455 195: ok 11456 195: ok 11457 195: ok 11458 195: ok 11459 195: ok 11460 195: ok 11461 195: ok 11462 195: ok 11463 195: ok 11464 195: ok 11465 195: ok 11466 195: ok 11467 195: ok 11468 195: ok 11469 195: ok 11470 195: ok 11471 195: ok 11472 195: ok 11473 195: ok 11474 195: ok 11475 195: ok 11476 195: ok 11477 195: ok 11478 195: ok 11479 195: ok 11480 195: ok 11481 195: ok 11482 195: ok 11483 195: ok 11484 195: ok 11485 195: ok 11486 195: ok 11487 195: ok 11488 195: ok 11489 195: ok 11490 195: ok 11491 195: ok 11492 195: ok 11493 195: ok 11494 195: ok 11495 195: ok 11496 195: ok 11497 195: ok 11498 195: ok 11499 195: ok 11500 195: ok 11501 195: ok 11502 195: ok 11503 195: ok 11504 195: ok 11505 195: ok 11506 195: ok 11507 195: ok 11508 195: ok 11509 195: ok 11510 195: ok 11511 195: ok 11512 195: ok 11513 195: ok 11514 195: ok 11515 195: ok 11516 195: ok 11517 195: ok 11518 195: ok 11519 195: ok 11520 195: ok 11521 195: ok 11522 195: ok 11523 195: ok 11524 195: ok 11525 195: ok 11526 195: ok 11527 195: ok 11528 195: ok 11529 195: ok 11530 195: ok 11531 195: ok 11532 195: ok 11533 195: ok 11534 195: ok 11535 195: ok 11536 195: ok 11537 195: ok 11538 195: ok 11539 195: ok 11540 195: ok 11541 195: ok 11542 195: ok 11543 195: ok 11544 195: ok 11545 195: ok 11546 195: ok 11547 195: ok 11548 195: ok 11549 195: ok 11550 195: ok 11551 195: ok 11552 195: ok 11553 195: ok 11554 195: ok 11555 195: ok 11556 195: ok 11557 195: ok 11558 195: ok 11559 195: ok 11560 195: ok 11561 195: ok 11562 195: ok 11563 195: ok 11564 195: ok 11565 195: ok 11566 195: ok 11567 195: ok 11568 195: ok 11569 195: ok 11570 195: ok 11571 195: ok 11572 195: ok 11573 195: ok 11574 195: ok 11575 195: ok 11576 195: ok 11577 195: ok 11578 195: ok 11579 195: ok 11580 195: ok 11581 195: ok 11582 195: ok 11583 195: ok 11584 195: ok 11585 195: ok 11586 195: ok 11587 195: ok 11588 195: ok 11589 195: ok 11590 195: ok 11591 195: ok 11592 195: ok 11593 195: ok 11594 195: ok 11595 195: ok 11596 195: ok 11597 195: ok 11598 195: ok 11599 195: ok 11600 195: ok 11601 195: ok 11602 195: ok 11603 195: ok 11604 195: ok 11605 195: ok 11606 195: ok 11607 195: ok 11608 195: ok 11609 195: ok 11610 195: ok 11611 195: ok 11612 195: ok 11613 195: ok 11614 195: ok 11615 195: ok 11616 195: ok 11617 195: ok 11618 195: ok 11619 195: ok 11620 195: ok 11621 195: ok 11622 195: ok 11623 195: ok 11624 195: ok 11625 195: ok 11626 195: ok 11627 195: ok 11628 195: ok 11629 195: ok 11630 195: ok 11631 195: ok 11632 195: ok 11633 195: ok 11634 195: ok 11635 195: ok 11636 195: ok 11637 195: ok 11638 195: ok 11639 195: ok 11640 195: ok 11641 195: ok 11642 195: ok 11643 195: ok 11644 195: ok 11645 195: ok 11646 195: ok 11647 195: ok 11648 195: ok 11649 195: ok 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195: ok 11722 195: ok 11723 195: ok 11724 195: ok 11725 195: ok 11726 195: ok 11727 195: ok 11728 195: ok 11729 195: ok 11730 195: ok 11731 195: ok 11732 195: ok 11733 195: ok 11734 195: ok 11735 195: ok 11736 195: ok 11737 195: ok 11738 195: ok 11739 195: ok 11740 195: ok 11741 195: ok 11742 195: ok 11743 195: ok 11744 195: ok 11745 195: ok 11746 195: ok 11747 195: ok 11748 195: ok 11749 195: ok 11750 195: ok 11751 195: ok 11752 195: ok 11753 195: ok 11754 195: ok 11755 195: ok 11756 195: ok 11757 195: ok 11758 195: ok 11759 195: ok 11760 195: ok 11761 195: ok 11762 195: ok 11763 195: ok 11764 195: ok 11765 195: ok 11766 195: ok 11767 195: ok 11768 195: ok 11769 195: ok 11770 195: ok 11771 195: ok 11772 195: ok 11773 195: ok 11774 195: ok 11775 195: ok 11776 195: ok 11777 195: ok 11778 195: ok 11779 195: ok 11780 195: ok 11781 195: ok 11782 195: ok 11783 195: ok 11784 195: ok 11785 195: ok 11786 195: ok 11787 195: ok 11788 195: ok 11789 195: ok 11790 195: ok 11791 195: ok 11792 195: ok 11793 195: ok 11794 195: ok 11795 195: ok 11796 195: ok 11797 195: ok 11798 195: ok 11799 195: ok 11800 195: ok 11801 195: ok 11802 195: ok 11803 195: ok 11804 195: ok 11805 195: ok 11806 195: ok 11807 195: ok 11808 195: ok 11809 195: ok 11810 195: ok 11811 195: ok 11812 195: ok 11813 195: ok 11814 195: ok 11815 195: ok 11816 195: ok 11817 195: ok 11818 195: ok 11819 195: ok 11820 195: ok 11821 195: ok 11822 195: ok 11823 195: ok 11824 195: ok 11825 195: ok 11826 195: ok 11827 195: ok 11828 195: ok 11829 195: ok 11830 195: ok 11831 195: ok 11832 195: ok 11833 195: ok 11834 195: ok 11835 195: ok 11836 195: ok 11837 195: ok 11838 195: ok 11839 195: ok 11840 195: ok 11841 195: ok 11842 195: ok 11843 195: ok 11844 195: ok 11845 195: ok 11846 195: ok 11847 195: ok 11848 195: ok 11849 195: ok 11850 195: ok 11851 195: ok 11852 195: ok 11853 195: ok 11854 195: ok 11855 195: ok 11856 195: ok 11857 195: ok 11858 195: ok 11859 195: ok 11860 195: ok 11861 195: ok 11862 195: ok 11863 195: ok 11864 195: ok 11865 195: ok 11866 195: ok 11867 195: ok 11868 195: ok 11869 195: ok 11870 195: ok 11871 195: ok 11872 195: ok 11873 195: ok 11874 195: ok 11875 195: ok 11876 195: ok 11877 195: ok 11878 195: ok 11879 195: ok 11880 195: ok 11881 195: ok 11882 195: ok 11883 195: ok 11884 195: ok 11885 195: ok 11886 195: ok 11887 195: ok 11888 195: ok 11889 195: ok 11890 195: ok 11891 195: ok 11892 195: ok 11893 195: ok 11894 195: ok 11895 195: ok 11896 195: ok 11897 195: ok 11898 195: ok 11899 195: ok 11900 195: ok 11901 195: ok 11902 195: ok 11903 195: ok 11904 195: ok 11905 195: ok 11906 195: ok 11907 195: ok 11908 195: ok 11909 195: ok 11910 195: ok 11911 195: ok 11912 195: ok 11913 195: ok 11914 195: ok 11915 195: ok 11916 195: ok 11917 195: ok 11918 195: ok 11919 195: ok 11920 195: ok 11921 195: ok 11922 195: ok 11923 195: ok 11924 195: ok 11925 195: ok 11926 195: ok 11927 195: ok 11928 195: ok 11929 195: ok 11930 195: ok 11931 195: ok 11932 195: ok 11933 195: ok 11934 195: ok 11935 195: ok 11936 195: ok 11937 195: ok 11938 195: ok 11939 195: ok 11940 195: ok 11941 195: ok 11942 195: ok 11943 195: ok 11944 195: ok 11945 195: ok 11946 195: ok 11947 195: ok 11948 195: ok 11949 195: ok 11950 195: ok 11951 195: ok 11952 195: ok 11953 195: ok 11954 195: ok 11955 195: ok 11956 195: ok 11957 195: ok 11958 195: ok 11959 195: ok 11960 195: ok 11961 195: ok 11962 195: ok 11963 195: ok 11964 195: ok 11965 195: ok 11966 195: ok 11967 195: ok 11968 195: ok 11969 195: ok 11970 195: ok 11971 195: ok 11972 195: ok 11973 195: ok 11974 195: ok 11975 195: ok 11976 195: ok 11977 195: ok 11978 195: ok 11979 195: ok 11980 195: ok 11981 195: ok 11982 195: ok 11983 195: ok 11984 195: ok 11985 195: ok 11986 195: ok 11987 195: ok 11988 195: ok 11989 195: ok 11990 195: ok 11991 195: ok 11992 195: ok 11993 195: ok 11994 195: ok 11995 195: ok 11996 195: ok 11997 195: ok 11998 195: ok 11999 195: ok 12000 195: ok 12001 195: ok 12002 195: ok 12003 195: ok 12004 195: ok 12005 195: ok 12006 195: ok 12007 195: ok 12008 195: ok 12009 195: ok 12010 195: ok 12011 195: ok 12012 195: ok 12013 195: ok 12014 195: ok 12015 195: ok 12016 195: ok 12017 195: ok 12018 195: ok 12019 195: ok 12020 195: ok 12021 195: ok 12022 195: ok 12023 195: ok 12024 195: ok 12025 195: ok 12026 195: ok 12027 195: ok 12028 195: ok 12029 195: ok 12030 195: ok 12031 195: ok 12032 195: ok 12033 195: ok 12034 195: ok 12035 195: ok 12036 195: ok 12037 195: ok 12038 195: ok 12039 195: ok 12040 195: ok 12041 195: ok 12042 195: ok 12043 195: ok 12044 195: ok 12045 195: ok 12046 195: ok 12047 195: ok 12048 195: ok 12049 195: ok 12050 195: ok 12051 195: ok 12052 195: ok 12053 195: ok 12054 195: ok 12055 195: ok 12056 195: ok 12057 195: ok 12058 195: ok 12059 195: ok 12060 195: ok 12061 195: ok 12062 195: ok 12063 195: ok 12064 195: ok 12065 195: ok 12066 195: ok 12067 195: ok 12068 195: ok 12069 195: ok 12070 195: ok 12071 195: ok 12072 195: ok 12073 195: ok 12074 195: ok 12075 195: ok 12076 195: ok 12077 195: ok 12078 195: ok 12079 195: ok 12080 195: ok 12081 195: ok 12082 195: ok 12083 195: ok 12084 195: ok 12085 195: ok 12086 195: ok 12087 195: ok 12088 195: ok 12089 195: ok 12090 195: ok 12091 195: ok 12092 195: ok 12093 195: ok 12094 195: ok 12095 195: ok 12096 195: ok 12097 195: ok 12098 195: ok 12099 195: ok 12100 195: ok 12101 195: ok 12102 195: ok 12103 195: ok 12104 195: ok 12105 195: ok 12106 195: ok 12107 195: ok 12108 195: ok 12109 195: ok 12110 195: ok 12111 195: ok 12112 195: ok 12113 195: ok 12114 195: ok 12115 195: ok 12116 195: ok 12117 195: ok 12118 195: ok 12119 195: ok 12120 195: ok 12121 195: ok 12122 195: ok 12123 195: ok 12124 195: ok 12125 195: ok 12126 195: ok 12127 195: ok 12128 195: ok 12129 195: ok 12130 195: ok 12131 195: ok 12132 195: ok 12133 195: ok 12134 195: ok 12135 195: ok 12136 195: ok 12137 195: ok 12138 195: ok 12139 195: ok 12140 195: ok 12141 195: ok 12142 195: ok 12143 195: ok 12144 195: ok 12145 195: ok 12146 195: ok 12147 195: ok 12148 195: ok 12149 195: ok 12150 195: ok 12151 195: ok 12152 195: ok 12153 195: ok 12154 195: ok 12155 195: ok 12156 195: ok 12157 195: ok 12158 195: ok 12159 195: ok 12160 195: ok 12161 195: ok 12162 195: ok 12163 195: ok 12164 195: ok 12165 195: ok 12166 195: ok 12167 195: ok 12168 195: ok 12169 195: ok 12170 195: ok 12171 195: ok 12172 195: ok 12173 195: ok 12174 195: ok 12175 195: ok 12176 195: ok 12177 195: ok 12178 195: ok 12179 195: ok 12180 195: ok 12181 195: ok 12182 195: ok 12183 195: ok 12184 195: ok 12185 195: ok 12186 195: ok 12187 195: ok 12188 195: ok 12189 195: ok 12190 195: ok 12191 195: ok 12192 195: ok 12193 195: ok 12194 195: ok 12195 195: ok 12196 195: ok 12197 195: ok 12198 195: ok 12199 195: ok 12200 195: ok 12201 195: ok 12202 195: ok 12203 195: ok 12204 195: ok 12205 195: ok 12206 195: ok 12207 195: ok 12208 195: ok 12209 195: ok 12210 195: ok 12211 195: ok 12212 195: ok 12213 195: ok 12214 195: ok 12215 195: ok 12216 195: ok 12217 195: ok 12218 195: ok 12219 195: ok 12220 195: ok 12221 195: ok 12222 195: ok 12223 195: ok 12224 195: ok 12225 195: ok 12226 195: ok 12227 195: ok 12228 195: ok 12229 195: ok 12230 195: ok 12231 195: ok 12232 195: ok 12233 195: ok 12234 195: ok 12235 195: ok 12236 195: ok 12237 195: ok 12238 195: ok 12239 195: ok 12240 195: ok 12241 195: ok 12242 195: ok 12243 195: ok 12244 195: ok 12245 195: ok 12246 195: ok 12247 195: ok 12248 195: ok 12249 195: ok 12250 195: ok 12251 195: ok 12252 195: ok 12253 195: ok 12254 195: ok 12255 195: ok 12256 195: ok 12257 195: ok 12258 195: ok 12259 195: ok 12260 195: ok 12261 195: ok 12262 195: ok 12263 195: ok 12264 195: ok 12265 195: ok 12266 195: ok 12267 195: ok 12268 195: ok 12269 195: ok 12270 195: ok 12271 195: ok 12272 195: ok 12273 195: ok 12274 195: ok 12275 195: ok 12276 195: ok 12277 195: ok 12278 195: ok 12279 195: ok 12280 195: ok 12281 195: ok 12282 195: ok 12283 195: ok 12284 195: ok 12285 195: ok 12286 195: ok 12287 195: ok 12288 195: ok 12289 195: ok 12290 195: ok 12291 195: ok 12292 195: ok 12293 195: ok 12294 195: ok 12295 195: ok 12296 195: ok 12297 195: ok 12298 195: ok 12299 195: ok 12300 195: ok 12301 195: ok 12302 195: ok 12303 195: ok 12304 195: ok 12305 195: ok 12306 195: ok 12307 195: ok 12308 195: ok 12309 195: ok 12310 195: ok 12311 195: ok 12312 195: ok 12313 195: ok 12314 195: ok 12315 195: ok 12316 195: ok 12317 195: ok 12318 195: ok 12319 195: ok 12320 195: ok 12321 195: ok 12322 195: ok 12323 195: ok 12324 195: ok 12325 195: ok 12326 195: ok 12327 195: ok 12328 195: ok 12329 195: ok 12330 195: ok 12331 195: ok 12332 195: ok 12333 195: ok 12334 195: ok 12335 195: ok 12336 195: ok 12337 195: ok 12338 195: ok 12339 195: ok 12340 195: ok 12341 195: ok 12342 195: ok 12343 195: ok 12344 195: ok 12345 195: ok 12346 195: ok 12347 195: ok 12348 195: ok 12349 195: ok 12350 195: ok 12351 195: ok 12352 195: ok 12353 195: ok 12354 195: ok 12355 195: ok 12356 195: ok 12357 195: ok 12358 195: ok 12359 195: ok 12360 195: ok 12361 195: ok 12362 195: ok 12363 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ok 12435 195: ok 12436 195: ok 12437 195: ok 12438 195: ok 12439 195: ok 12440 195: ok 12441 195: ok 12442 195: ok 12443 195: ok 12444 195: ok 12445 195: ok 12446 195: ok 12447 195: ok 12448 195: ok 12449 195: ok 12450 195: ok 12451 195: ok 12452 195: ok 12453 195: ok 12454 195: ok 12455 195: ok 12456 195: ok 12457 195: ok 12458 195: ok 12459 195: ok 12460 195: ok 12461 195: ok 12462 195: ok 12463 195: ok 12464 195: ok 12465 195: ok 12466 195: ok 12467 195: ok 12468 195: ok 12469 195: ok 12470 195: ok 12471 195: ok 12472 195: ok 12473 195: ok 12474 195: ok 12475 195: ok 12476 195: ok 12477 195: ok 12478 195: ok 12479 195: ok 12480 195: ok 12481 195: ok 12482 195: ok 12483 195: ok 12484 195: ok 12485 195: ok 12486 195: ok 12487 195: ok 12488 195: ok 12489 195: ok 12490 195: ok 12491 195: ok 12492 195: ok 12493 195: ok 12494 195: ok 12495 195: ok 12496 195: ok 12497 195: ok 12498 195: ok 12499 195: ok 12500 195: ok 12501 195: ok 12502 195: ok 12503 195: ok 12504 195: ok 12505 195: ok 12506 195: ok 12507 195: ok 12508 195: ok 12509 195: ok 12510 195: ok 12511 195: ok 12512 195: ok 12513 195: ok 12514 195: ok 12515 195: ok 12516 195: ok 12517 195: ok 12518 195: ok 12519 195: ok 12520 195: ok 12521 195: ok 12522 195: ok 12523 195: ok 12524 195: ok 12525 195: ok 12526 195: ok 12527 195: ok 12528 195: ok 12529 195: ok 12530 195: ok 12531 195: ok 12532 195: ok 12533 195: ok 12534 195: ok 12535 195: ok 12536 195: ok 12537 195: ok 12538 195: ok 12539 195: ok 12540 195: ok 12541 195: ok 12542 195: ok 12543 195: ok 12544 195: ok 12545 195: ok 12546 195: ok 12547 195: ok 12548 195: ok 12549 195: ok 12550 195: ok 12551 195: ok 12552 195: ok 12553 195: ok 12554 195: ok 12555 195: ok 12556 195: ok 12557 195: ok 12558 195: ok 12559 195: ok 12560 195: ok 12561 195: ok 12562 195: ok 12563 195: ok 12564 195: ok 12565 195: ok 12566 195: ok 12567 195: ok 12568 195: ok 12569 195: ok 12570 195: ok 12571 195: ok 12572 195: ok 12573 195: ok 12574 195: ok 12575 195: ok 12576 195: ok 12577 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ok 12649 195: ok 12650 195: ok 12651 195: ok 12652 195: ok 12653 195: ok 12654 195: ok 12655 195: ok 12656 195: ok 12657 195: ok 12658 195: ok 12659 195: ok 12660 195: ok 12661 195: ok 12662 195: ok 12663 195: ok 12664 195: ok 12665 195: ok 12666 195: ok 12667 195: ok 12668 195: ok 12669 195: ok 12670 195: ok 12671 195: ok 12672 195: ok 12673 195: ok 12674 195: ok 12675 195: ok 12676 195: ok 12677 195: ok 12678 195: ok 12679 195: ok 12680 195: ok 12681 195: ok 12682 195: ok 12683 195: ok 12684 195: ok 12685 195: ok 12686 195: ok 12687 195: ok 12688 195: ok 12689 195: ok 12690 195: ok 12691 195: ok 12692 195: ok 12693 195: ok 12694 195: ok 12695 195: ok 12696 195: ok 12697 195: ok 12698 195: ok 12699 195: ok 12700 195: ok 12701 195: ok 12702 195: ok 12703 195: ok 12704 195: ok 12705 195: ok 12706 195: ok 12707 195: ok 12708 195: ok 12709 195: ok 12710 195: ok 12711 195: ok 12712 195: ok 12713 195: ok 12714 195: ok 12715 195: ok 12716 195: ok 12717 195: ok 12718 195: ok 12719 195: ok 12720 195: ok 12721 195: ok 12722 195: ok 12723 195: ok 12724 195: ok 12725 195: ok 12726 195: ok 12727 195: ok 12728 195: ok 12729 195: ok 12730 195: ok 12731 195: ok 12732 195: ok 12733 195: ok 12734 195: ok 12735 195: ok 12736 195: ok 12737 195: ok 12738 195: ok 12739 195: ok 12740 195: ok 12741 195: ok 12742 195: ok 12743 195: ok 12744 195: ok 12745 195: ok 12746 195: ok 12747 195: ok 12748 195: ok 12749 195: ok 12750 195: ok 12751 195: ok 12752 195: ok 12753 195: ok 12754 195: ok 12755 195: ok 12756 195: ok 12757 195: ok 12758 195: ok 12759 195: ok 12760 195: ok 12761 195: ok 12762 195: ok 12763 195: ok 12764 195: ok 12765 195: ok 12766 195: ok 12767 195: ok 12768 195: ok 12769 195: ok 12770 195: ok 12771 195: ok 12772 195: ok 12773 195: ok 12774 195: ok 12775 195: ok 12776 195: ok 12777 195: ok 12778 195: ok 12779 195: ok 12780 195: ok 12781 195: ok 12782 195: ok 12783 195: ok 12784 195: ok 12785 195: ok 12786 195: ok 12787 195: ok 12788 195: ok 12789 195: ok 12790 195: ok 12791 195: ok 12792 195: ok 12793 195: ok 12794 195: ok 12795 195: ok 12796 195: ok 12797 195: ok 12798 195: ok 12799 195: ok 12800 195: ok 12801 195: ok 12802 195: ok 12803 195: ok 12804 195: ok 12805 195: ok 12806 195: ok 12807 195: ok 12808 195: ok 12809 195: ok 12810 195: ok 12811 195: ok 12812 195: ok 12813 195: ok 12814 195: ok 12815 195: ok 12816 195: ok 12817 195: ok 12818 195: ok 12819 195: ok 12820 195: ok 12821 195: ok 12822 195: ok 12823 195: ok 12824 195: ok 12825 195: ok 12826 195: ok 12827 195: ok 12828 195: ok 12829 195: ok 12830 195: ok 12831 195: ok 12832 195: ok 12833 195: ok 12834 195: ok 12835 195: ok 12836 195: ok 12837 195: ok 12838 195: ok 12839 195: ok 12840 195: ok 12841 195: ok 12842 195: ok 12843 195: ok 12844 195: ok 12845 195: ok 12846 195: ok 12847 195: ok 12848 195: ok 12849 195: ok 12850 195: ok 12851 195: ok 12852 195: ok 12853 195: ok 12854 195: ok 12855 195: ok 12856 195: ok 12857 195: ok 12858 195: ok 12859 195: ok 12860 195: ok 12861 195: ok 12862 195: ok 12863 195: ok 12864 195: ok 12865 195: ok 12866 195: ok 12867 195: ok 12868 195: ok 12869 195: ok 12870 195: ok 12871 195: ok 12872 195: ok 12873 195: ok 12874 195: ok 12875 195: ok 12876 195: ok 12877 195: ok 12878 195: ok 12879 195: ok 12880 195: ok 12881 195: ok 12882 195: ok 12883 195: ok 12884 195: ok 12885 195: ok 12886 195: ok 12887 195: ok 12888 195: ok 12889 195: ok 12890 195: ok 12891 195: ok 12892 195: ok 12893 195: ok 12894 195: ok 12895 195: ok 12896 195: ok 12897 195: ok 12898 195: ok 12899 195: ok 12900 195: ok 12901 195: ok 12902 195: ok 12903 195: ok 12904 195: ok 12905 195: ok 12906 195: ok 12907 195: ok 12908 195: ok 12909 195: ok 12910 195: ok 12911 195: ok 12912 195: ok 12913 195: ok 12914 195: ok 12915 195: ok 12916 195: ok 12917 195: ok 12918 195: ok 12919 195: ok 12920 195: ok 12921 195: ok 12922 195: ok 12923 195: ok 12924 195: ok 12925 195: ok 12926 195: ok 12927 195: ok 12928 195: ok 12929 195: ok 12930 195: ok 12931 195: ok 12932 195: ok 12933 195: ok 12934 195: ok 12935 195: ok 12936 195: ok 12937 195: ok 12938 195: ok 12939 195: ok 12940 195: ok 12941 195: ok 12942 195: ok 12943 195: ok 12944 195: ok 12945 195: ok 12946 195: ok 12947 195: ok 12948 195: ok 12949 195: ok 12950 195: ok 12951 195: ok 12952 195: ok 12953 195: ok 12954 195: ok 12955 195: ok 12956 195: ok 12957 195: ok 12958 195: ok 12959 195: ok 12960 195: ok 12961 195: ok 12962 195: ok 12963 195: ok 12964 195: ok 12965 195: ok 12966 195: ok 12967 195: ok 12968 195: ok 12969 195: ok 12970 195: ok 12971 195: ok 12972 195: ok 12973 195: ok 12974 195: ok 12975 195: ok 12976 195: ok 12977 195: ok 12978 195: ok 12979 195: ok 12980 195: ok 12981 195: ok 12982 195: ok 12983 195: ok 12984 195: ok 12985 195: ok 12986 195: ok 12987 195: ok 12988 195: ok 12989 195: ok 12990 195: ok 12991 195: ok 12992 195: ok 12993 195: ok 12994 195: ok 12995 195: ok 12996 195: ok 12997 195: ok 12998 195: ok 12999 195: ok 13000 195: ok 13001 195: ok 13002 195: ok 13003 195: ok 13004 195: ok 13005 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ok 13077 195: ok 13078 195: ok 13079 195: ok 13080 195: ok 13081 195: ok 13082 195: ok 13083 195: ok 13084 195: ok 13085 195: ok 13086 195: ok 13087 195: ok 13088 195: ok 13089 195: ok 13090 195: ok 13091 195: ok 13092 195: ok 13093 195: ok 13094 195: ok 13095 195: ok 13096 195: ok 13097 195: ok 13098 195: ok 13099 195: ok 13100 195: ok 13101 195: ok 13102 195: ok 13103 195: ok 13104 195: ok 13105 195: ok 13106 195: ok 13107 195: ok 13108 195: ok 13109 195: ok 13110 195: ok 13111 195: ok 13112 195: ok 13113 195: ok 13114 195: ok 13115 195: ok 13116 195: ok 13117 195: ok 13118 195: ok 13119 195: ok 13120 195: ok 13121 195: ok 13122 195: ok 13123 195: ok 13124 195: ok 13125 195: ok 13126 195: ok 13127 195: ok 13128 195: ok 13129 195: ok 13130 195: ok 13131 195: ok 13132 195: ok 13133 195: ok 13134 195: ok 13135 195: ok 13136 195: ok 13137 195: ok 13138 195: ok 13139 195: ok 13140 195: ok 13141 195: ok 13142 195: ok 13143 195: ok 13144 195: ok 13145 195: ok 13146 195: ok 13147 195: ok 13148 195: ok 13149 195: ok 13150 195: ok 13151 195: ok 13152 195: ok 13153 195: ok 13154 195: ok 13155 195: ok 13156 195: ok 13157 195: ok 13158 195: ok 13159 195: ok 13160 195: ok 13161 195: ok 13162 195: ok 13163 195: ok 13164 195: ok 13165 195: ok 13166 195: ok 13167 195: ok 13168 195: ok 13169 195: ok 13170 195: ok 13171 195: ok 13172 195: ok 13173 195: ok 13174 195: ok 13175 195: ok 13176 195: ok 13177 195: ok 13178 195: ok 13179 195: ok 13180 195: ok 13181 195: ok 13182 195: ok 13183 195: ok 13184 195: ok 13185 195: ok 13186 195: ok 13187 195: ok 13188 195: ok 13189 195: ok 13190 195: ok 13191 195: ok 13192 195: ok 13193 195: ok 13194 195: ok 13195 195: ok 13196 195: ok 13197 195: ok 13198 195: ok 13199 195: ok 13200 195: ok 13201 195: ok 13202 195: ok 13203 195: ok 13204 195: ok 13205 195: ok 13206 195: ok 13207 195: ok 13208 195: ok 13209 195: ok 13210 195: ok 13211 195: ok 13212 195: ok 13213 195: ok 13214 195: ok 13215 195: ok 13216 195: ok 13217 195: ok 13218 195: ok 13219 195: ok 13220 195: ok 13221 195: ok 13222 195: ok 13223 195: ok 13224 195: ok 13225 195: ok 13226 195: ok 13227 195: ok 13228 195: ok 13229 195: ok 13230 195: ok 13231 195: ok 13232 195: ok 13233 195: ok 13234 195: ok 13235 195: ok 13236 195: ok 13237 195: ok 13238 195: ok 13239 195: ok 13240 195: ok 13241 195: ok 13242 195: ok 13243 195: ok 13244 195: ok 13245 195: ok 13246 195: ok 13247 195: ok 13248 195: ok 13249 195: ok 13250 195: ok 13251 195: ok 13252 195: ok 13253 195: ok 13254 195: ok 13255 195: ok 13256 195: ok 13257 195: ok 13258 195: ok 13259 195: ok 13260 195: ok 13261 195: ok 13262 195: ok 13263 195: ok 13264 195: ok 13265 195: ok 13266 195: ok 13267 195: ok 13268 195: ok 13269 195: ok 13270 195: ok 13271 195: ok 13272 195: ok 13273 195: ok 13274 195: ok 13275 195: ok 13276 195: ok 13277 195: ok 13278 195: ok 13279 195: ok 13280 195: ok 13281 195: ok 13282 195: ok 13283 195: ok 13284 195: ok 13285 195: ok 13286 195: ok 13287 195: ok 13288 195: ok 13289 195: ok 13290 195: ok 13291 195: ok 13292 195: ok 13293 195: ok 13294 195: ok 13295 195: ok 13296 195: ok 13297 195: ok 13298 195: ok 13299 195: ok 13300 195: ok 13301 195: ok 13302 195: ok 13303 195: ok 13304 195: ok 13305 195: ok 13306 195: ok 13307 195: ok 13308 195: ok 13309 195: ok 13310 195: ok 13311 195: ok 13312 195: ok 13313 195: ok 13314 195: ok 13315 195: ok 13316 195: ok 13317 195: ok 13318 195: ok 13319 195: ok 13320 195: ok 13321 195: ok 13322 195: ok 13323 195: ok 13324 195: ok 13325 195: ok 13326 195: ok 13327 195: ok 13328 195: ok 13329 195: ok 13330 195: ok 13331 195: ok 13332 195: ok 13333 195: ok 13334 195: ok 13335 195: ok 13336 195: ok 13337 195: ok 13338 195: ok 13339 195: ok 13340 195: ok 13341 195: ok 13342 195: ok 13343 195: ok 13344 195: ok 13345 195: ok 13346 195: ok 13347 195: ok 13348 195: ok 13349 195: ok 13350 195: ok 13351 195: ok 13352 195: ok 13353 195: ok 13354 195: ok 13355 195: ok 13356 195: ok 13357 195: ok 13358 195: ok 13359 195: ok 13360 195: ok 13361 195: ok 13362 195: ok 13363 195: ok 13364 195: ok 13365 195: ok 13366 195: ok 13367 195: ok 13368 195: ok 13369 195: ok 13370 195: ok 13371 195: ok 13372 195: ok 13373 195: ok 13374 195: ok 13375 195: ok 13376 195: ok 13377 195: ok 13378 195: ok 13379 195: ok 13380 195: ok 13381 195: ok 13382 195: ok 13383 195: ok 13384 195: ok 13385 195: ok 13386 195: ok 13387 195: ok 13388 195: ok 13389 195: ok 13390 195: ok 13391 195: ok 13392 195: ok 13393 195: ok 13394 195: ok 13395 195: ok 13396 195: ok 13397 195: ok 13398 195: ok 13399 195: ok 13400 195: ok 13401 195: ok 13402 195: ok 13403 195: ok 13404 195: ok 13405 195: ok 13406 195: ok 13407 195: ok 13408 195: ok 13409 195: ok 13410 195: ok 13411 195: ok 13412 195: ok 13413 195: ok 13414 195: ok 13415 195: ok 13416 195: ok 13417 195: ok 13418 195: ok 13419 195: ok 13420 195: ok 13421 195: ok 13422 195: ok 13423 195: ok 13424 195: ok 13425 195: ok 13426 195: ok 13427 195: ok 13428 195: ok 13429 195: ok 13430 195: ok 13431 195: ok 13432 195: ok 13433 195: ok 13434 195: ok 13435 195: ok 13436 195: ok 13437 195: ok 13438 195: ok 13439 195: ok 13440 195: ok 13441 195: ok 13442 195: ok 13443 195: ok 13444 195: ok 13445 195: ok 13446 195: ok 13447 195: ok 13448 195: ok 13449 195: ok 13450 195: ok 13451 195: ok 13452 195: ok 13453 195: ok 13454 195: ok 13455 195: ok 13456 195: ok 13457 195: ok 13458 195: ok 13459 195: ok 13460 195: ok 13461 195: ok 13462 195: ok 13463 195: ok 13464 195: ok 13465 195: ok 13466 195: ok 13467 195: ok 13468 195: ok 13469 195: ok 13470 195: ok 13471 195: ok 13472 195: ok 13473 195: ok 13474 195: ok 13475 195: ok 13476 195: ok 13477 195: ok 13478 195: ok 13479 195: ok 13480 195: ok 13481 195: ok 13482 195: ok 13483 195: ok 13484 195: ok 13485 195: ok 13486 195: ok 13487 195: ok 13488 195: ok 13489 195: ok 13490 195: ok 13491 195: ok 13492 195: ok 13493 195: ok 13494 195: ok 13495 195: ok 13496 195: ok 13497 195: ok 13498 195: ok 13499 195: ok 13500 195: ok 13501 195: ok 13502 195: ok 13503 195: ok 13504 195: ok 13505 195: ok 13506 195: ok 13507 195: ok 13508 195: ok 13509 195: ok 13510 195: ok 13511 195: ok 13512 195: ok 13513 195: ok 13514 195: ok 13515 195: ok 13516 195: ok 13517 195: ok 13518 195: ok 13519 195: ok 13520 195: ok 13521 195: ok 13522 195: ok 13523 195: ok 13524 195: ok 13525 195: ok 13526 195: ok 13527 195: ok 13528 195: ok 13529 195: ok 13530 195: ok 13531 195: ok 13532 195: ok 13533 195: ok 13534 195: ok 13535 195: ok 13536 195: ok 13537 195: ok 13538 195: ok 13539 195: ok 13540 195: ok 13541 195: ok 13542 195: ok 13543 195: ok 13544 195: ok 13545 195: ok 13546 195: ok 13547 195: ok 13548 195: ok 13549 195: ok 13550 195: ok 13551 195: ok 13552 195: ok 13553 195: ok 13554 195: ok 13555 195: ok 13556 195: ok 13557 195: ok 13558 195: ok 13559 195: ok 13560 195: ok 13561 195: ok 13562 195: ok 13563 195: ok 13564 195: ok 13565 195: ok 13566 195: ok 13567 195: ok 13568 195: ok 13569 195: ok 13570 195: ok 13571 195: ok 13572 195: ok 13573 195: ok 13574 195: ok 13575 195: ok 13576 195: ok 13577 195: ok 13578 195: ok 13579 195: ok 13580 195: ok 13581 195: ok 13582 195: ok 13583 195: ok 13584 195: ok 13585 195: ok 13586 195: ok 13587 195: ok 13588 195: ok 13589 195: ok 13590 195: ok 13591 195: ok 13592 195: ok 13593 195: ok 13594 195: ok 13595 195: ok 13596 195: ok 13597 195: ok 13598 195: ok 13599 195: ok 13600 195: ok 13601 195: ok 13602 195: ok 13603 195: ok 13604 195: ok 13605 195: ok 13606 195: ok 13607 195: ok 13608 195: ok 13609 195: ok 13610 195: ok 13611 195: ok 13612 195: ok 13613 195: ok 13614 195: ok 13615 195: ok 13616 195: ok 13617 195: ok 13618 195: ok 13619 195: ok 13620 195: ok 13621 195: ok 13622 195: ok 13623 195: ok 13624 195: ok 13625 195: ok 13626 195: ok 13627 195: ok 13628 195: ok 13629 195: ok 13630 195: ok 13631 195: ok 13632 195: ok 13633 195: ok 13634 195: ok 13635 195: ok 13636 195: ok 13637 195: ok 13638 195: ok 13639 195: ok 13640 195: ok 13641 195: ok 13642 195: ok 13643 195: ok 13644 195: ok 13645 195: ok 13646 195: ok 13647 195: ok 13648 195: ok 13649 195: ok 13650 195: ok 13651 195: ok 13652 195: ok 13653 195: ok 13654 195: ok 13655 195: ok 13656 195: ok 13657 195: ok 13658 195: ok 13659 195: ok 13660 195: ok 13661 195: ok 13662 195: ok 13663 195: ok 13664 195: ok 13665 195: ok 13666 195: ok 13667 195: ok 13668 195: ok 13669 195: ok 13670 195: ok 13671 195: ok 13672 195: ok 13673 195: ok 13674 195: ok 13675 195: ok 13676 195: ok 13677 195: ok 13678 195: ok 13679 195: ok 13680 195: ok 13681 195: ok 13682 195: ok 13683 195: ok 13684 195: ok 13685 195: ok 13686 195: ok 13687 195: ok 13688 195: ok 13689 195: ok 13690 195: ok 13691 195: ok 13692 195: ok 13693 195: ok 13694 195: ok 13695 195: ok 13696 195: ok 13697 195: ok 13698 195: ok 13699 195: ok 13700 195: ok 13701 195: ok 13702 195: ok 13703 195: ok 13704 195: ok 13705 195: ok 13706 195: ok 13707 195: ok 13708 195: ok 13709 195: ok 13710 195: ok 13711 195: ok 13712 195: ok 13713 195: ok 13714 195: ok 13715 195: ok 13716 195: ok 13717 195: ok 13718 195: 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math: entering testDistancesAnglesOrthogonality 195: ok 14001 195: ok 14002 195: ok 14003 195: ok 14004 195: ok 14005 195: ok 14006 195: ok 14007 195: ok 14008 195: ok 14009 195: ok 14010 195: ok 14011 195: ok 14012 195: ok 14013 195: ok 14014 195: ok 14015 195: ok 14016 195: ok 14017 195: ok 14018 195: ok 14019 195: ok 14020 195: ok 14021 195: ok 14022 195: ok 14023 195: ok 14024 195: ok 14025 195: ok 14026 195: ok 14027 195: ok 14028 195: ok 14029 195: ok 14030 195: ok 14031 195: ok 14032 195: ok 14033 195: ok 14034 195: ok 14035 195: ok 14036 195: ok 14037 195: ok 14038 195: ok 14039 195: ok 14040 195: ok 14041 195: ok 14042 195: ok 14043 195: ok 14044 195: ok 14045 195: ok 14046 195: ok 14047 195: ok 14048 195: ok 14049 195: ok 14050 195: ok 14051 195: ok 14052 195: ok 14053 195: ok 14054 195: ok 14055 195: ok 14056 195: ok 14057 195: ok 14058 195: ok 14059 195: ok 14060 195: ok 14061 195: ok 14062 195: ok 14063 195: ok 14064 195: ok 14065 195: ok 14066 195: ok 14067 195: ok 14068 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ok 14782 195: ok 14783 195: ok 14784 195: ok 14785 195: ok 14786 195: ok 14787 195: ok 14788 195: ok 14789 195: ok 14790 195: ok 14791 195: ok 14792 195: ok 14793 195: ok 14794 195: ok 14795 195: ok 14796 195: ok 14797 195: ok 14798 195: ok 14799 195: ok 14800 195: ok 14801 195: ok 14802 195: ok 14803 195: ok 14804 195: ok 14805 195: ok 14806 195: ok 14807 195: ok 14808 195: ok 14809 195: ok 14810 195: ok 14811 195: ok 14812 195: ok 14813 195: ok 14814 195: ok 14815 195: ok 14816 195: ok 14817 195: ok 14818 195: ok 14819 195: ok 14820 195: ok 14821 195: ok 14822 195: ok 14823 195: ok 14824 195: ok 14825 195: ok 14826 195: ok 14827 195: ok 14828 195: ok 14829 195: ok 14830 195: ok 14831 195: ok 14832 195: ok 14833 195: ok 14834 195: ok 14835 195: ok 14836 195: ok 14837 195: ok 14838 195: ok 14839 195: ok 14840 195: ok 14841 195: ok 14842 195: ok 14843 195: ok 14844 195: ok 14845 195: ok 14846 195: ok 14847 195: ok 14848 195: ok 14849 195: ok 14850 195: ok 14851 195: ok 14852 195: ok 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197: ok 9992 197: ok 9993 197: ok 9994 197: ok 9995 197: ok 9996 197: ok 9997 197: ok 9998 197: ok 9999 197: ok 10000 197: ok 10001 197: ok 10002 197: ok 10003 197: ok 10004 197: ok 10005 197: ok 10006 197: ok 10007 197: ok 10008 197: ok 10009 197: ok 10010 197: ok 10011 197: ok 10012 197: ok 10013 197: ok 10014 197: ok 10015 197: ok 10016 197: ok 10017 197: ok 10018 197: ok 10019 197: ok 10020 197: ok 10021 197: ok 10022 197: ok 10023 197: ok 10024 197: ok 10025 197: ok 10026 197: ok 10027 197: ok 10028 197: ok 10029 197: ok 10030 197: ok 10031 197: ok 10032 197: ok 10033 197: ok 10034 197: ok 10035 197: ok 10036 197: ok 10037 197: ok 10038 197: ok 10039 197: ok 10040 197: ok 10041 197: ok 10042 197: ok 10043 197: ok 10044 197: ok 10045 197: ok 10046 197: ok 10047 197: ok 10048 197: ok 10049 197: ok 10050 197: ok 10051 197: ok 10052 197: ok 10053 197: ok 10054 197: ok 10055 197: ok 10056 197: ok 10057 197: ok 10058 197: ok 10059 197: ok 10060 197: ok 10061 197: ok 10062 197: ok 10063 197: ok 10064 197: ok 10065 197: ok 10066 197: ok 10067 197: ok 10068 197: ok 10069 197: ok 10070 197: ok 10071 197: ok 10072 197: ok 10073 197: ok 10074 197: ok 10075 197: ok 10076 197: ok 10077 197: ok 10078 197: ok 10079 197: ok 10080 197: ok 10081 197: ok 10082 197: ok 10083 197: ok 10084 197: ok 10085 197: ok 10086 197: ok 10087 197: ok 10088 197: ok 10089 197: ok 10090 197: ok 10091 197: ok 10092 197: ok 10093 197: ok 10094 197: ok 10095 197: ok 10096 197: ok 10097 197: ok 10098 197: ok 10099 197: ok 10100 197: ok 10101 197: ok 10102 197: ok 10103 197: ok 10104 197: ok 10105 197: ok 10106 197: ok 10107 197: ok 10108 197: ok 10109 197: ok 10110 197: ok 10111 197: ok 10112 197: ok 10113 197: ok 10114 197: ok 10115 197: ok 10116 197: ok 10117 197: ok 10118 197: ok 10119 197: ok 10120 197: ok 10121 197: ok 10122 197: ok 10123 197: ok 10124 197: ok 10125 197: ok 10126 197: ok 10127 197: ok 10128 197: ok 10129 197: ok 10130 197: ok 10131 197: ok 10132 197: ok 10133 197: ok 10134 197: ok 10135 197: ok 10136 197: ok 10137 197: ok 10138 197: ok 10139 197: ok 10140 197: ok 10141 197: ok 10142 197: ok 10143 197: ok 10144 197: ok 10145 197: ok 10146 197: ok 10147 197: ok 10148 197: ok 10149 197: ok 10150 197: ok 10151 197: ok 10152 197: ok 10153 197: ok 10154 197: ok 10155 197: ok 10156 197: ok 10157 197: ok 10158 197: ok 10159 197: ok 10160 197: ok 10161 197: ok 10162 197: ok 10163 197: ok 10164 197: ok 10165 197: ok 10166 197: ok 10167 197: ok 10168 197: ok 10169 197: ok 10170 197: ok 10171 197: ok 10172 197: ok 10173 197: ok 10174 197: ok 10175 197: ok 10176 197: ok 10177 197: ok 10178 197: ok 10179 197: ok 10180 197: ok 10181 197: ok 10182 197: ok 10183 197: ok 10184 197: ok 10185 197: ok 10186 197: ok 10187 197: ok 10188 197: ok 10189 197: ok 10190 197: ok 10191 197: ok 10192 197: ok 10193 197: ok 10194 197: ok 10195 197: ok 10196 197: ok 10197 197: ok 10198 197: ok 10199 197: ok 10200 197: ok 10201 197: ok 10202 197: ok 10203 197: ok 10204 197: ok 10205 197: ok 10206 197: ok 10207 197: ok 10208 197: ok 10209 197: ok 10210 197: ok 10211 197: ok 10212 197: ok 10213 197: ok 10214 197: ok 10215 197: ok 10216 197: ok 10217 197: ok 10218 197: ok 10219 197: ok 10220 197: ok 10221 197: ok 10222 197: ok 10223 197: ok 10224 197: ok 10225 197: ok 10226 197: ok 10227 197: ok 10228 197: ok 10229 197: ok 10230 197: ok 10231 197: ok 10232 197: ok 10233 197: ok 10234 197: ok 10235 197: ok 10236 197: ok 10237 197: ok 10238 197: ok 10239 197: ok 10240 197: ok 10241 197: ok 10242 197: ok 10243 197: ok 10244 197: ok 10245 197: ok 10246 197: ok 10247 197: ok 10248 197: ok 10249 197: ok 10250 197: ok 10251 197: ok 10252 197: ok 10253 197: ok 10254 197: ok 10255 197: ok 10256 197: ok 10257 197: ok 10258 197: ok 10259 197: ok 10260 197: ok 10261 197: ok 10262 197: ok 10263 197: ok 10264 197: ok 10265 197: ok 10266 197: ok 10267 197: ok 10268 197: ok 10269 197: ok 10270 197: ok 10271 197: ok 10272 197: ok 10273 197: ok 10274 197: ok 10275 197: ok 10276 197: ok 10277 197: ok 10278 197: ok 10279 197: ok 10280 197: ok 10281 197: ok 10282 197: ok 10283 197: ok 10284 197: ok 10285 197: ok 10286 197: ok 10287 197: ok 10288 197: ok 10289 197: ok 10290 197: ok 10291 197: ok 10292 197: ok 10293 197: ok 10294 197: ok 10295 197: ok 10296 197: ok 10297 197: ok 10298 197: ok 10299 197: ok 10300 197: ok 10301 197: ok 10302 197: ok 10303 197: ok 10304 197: ok 10305 197: ok 10306 197: ok 10307 197: ok 10308 197: ok 10309 197: ok 10310 197: ok 10311 197: ok 10312 197: ok 10313 197: ok 10314 197: ok 10315 197: ok 10316 197: ok 10317 197: ok 10318 197: ok 10319 197: ok 10320 197: ok 10321 197: ok 10322 197: ok 10323 197: ok 10324 197: ok 10325 197: ok 10326 197: ok 10327 197: ok 10328 197: ok 10329 197: ok 10330 197: ok 10331 197: ok 10332 197: ok 10333 197: ok 10334 197: ok 10335 197: ok 10336 197: ok 10337 197: ok 10338 197: ok 10339 197: ok 10340 197: ok 10341 197: ok 10342 197: ok 10343 197: ok 10344 197: ok 10345 197: ok 10346 197: ok 10347 197: ok 10348 197: ok 10349 197: ok 10350 197: ok 10351 197: ok 10352 197: ok 10353 197: ok 10354 197: ok 10355 197: ok 10356 197: ok 10357 197: ok 10358 197: ok 10359 197: ok 10360 197: ok 10361 197: ok 10362 197: ok 10363 197: ok 10364 197: ok 10365 197: ok 10366 197: ok 10367 197: ok 10368 197: ok 10369 197: ok 10370 197: ok 10371 197: ok 10372 197: ok 10373 197: ok 10374 197: ok 10375 197: ok 10376 197: ok 10377 197: ok 10378 197: ok 10379 197: ok 10380 197: ok 10381 197: ok 10382 197: ok 10383 197: ok 10384 197: ok 10385 197: ok 10386 197: ok 10387 197: ok 10388 197: ok 10389 197: ok 10390 197: ok 10391 197: ok 10392 197: ok 10393 197: ok 10394 197: ok 10395 197: ok 10396 197: ok 10397 197: ok 10398 197: ok 10399 197: ok 10400 197: ok 10401 197: ok 10402 197: ok 10403 197: ok 10404 197: ok 10405 197: ok 10406 197: ok 10407 197: ok 10408 197: ok 10409 197: ok 10410 197: ok 10411 197: ok 10412 197: ok 10413 197: ok 10414 197: ok 10415 197: ok 10416 197: ok 10417 197: ok 10418 197: ok 10419 197: ok 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ok 11205 197: ok 11206 197: ok 11207 197: ok 11208 197: ok 11209 197: ok 11210 197: ok 11211 197: ok 11212 197: ok 11213 197: ok 11214 197: ok 11215 197: ok 11216 197: ok 11217 197: ok 11218 197: ok 11219 197: ok 11220 197: ok 11221 197: ok 11222 197: ok 11223 197: ok 11224 197: ok 11225 197: ok 11226 197: ok 11227 197: ok 11228 197: ok 11229 197: ok 11230 197: ok 11231 197: ok 11232 197: ok 11233 197: ok 11234 197: ok 11235 197: ok 11236 197: ok 11237 197: ok 11238 197: ok 11239 197: ok 11240 197: ok 11241 197: ok 11242 197: ok 11243 197: ok 11244 197: ok 11245 197: ok 11246 197: ok 11247 197: ok 11248 197: ok 11249 197: ok 11250 197: ok 11251 197: ok 11252 197: ok 11253 197: ok 11254 197: ok 11255 197: ok 11256 197: ok 11257 197: ok 11258 197: ok 11259 197: ok 11260 197: ok 11261 197: ok 11262 197: ok 11263 197: ok 11264 197: ok 11265 197: ok 11266 197: ok 11267 197: ok 11268 197: ok 11269 197: ok 11270 197: ok 11271 197: ok 11272 197: ok 11273 197: ok 11274 197: ok 11275 197: ok 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ok 11419 197: ok 11420 197: ok 11421 197: ok 11422 197: ok 11423 197: ok 11424 197: ok 11425 197: ok 11426 197: ok 11427 197: ok 11428 197: ok 11429 197: ok 11430 197: ok 11431 197: ok 11432 197: ok 11433 197: ok 11434 197: ok 11435 197: ok 11436 197: ok 11437 197: ok 11438 197: ok 11439 197: ok 11440 197: ok 11441 197: ok 11442 197: ok 11443 197: ok 11444 197: ok 11445 197: ok 11446 197: ok 11447 197: ok 11448 197: ok 11449 197: ok 11450 197: ok 11451 197: ok 11452 197: ok 11453 197: ok 11454 197: ok 11455 197: ok 11456 197: ok 11457 197: ok 11458 197: ok 11459 197: ok 11460 197: ok 11461 197: ok 11462 197: ok 11463 197: ok 11464 197: ok 11465 197: ok 11466 197: ok 11467 197: ok 11468 197: ok 11469 197: ok 11470 197: ok 11471 197: ok 11472 197: ok 11473 197: ok 11474 197: ok 11475 197: ok 11476 197: ok 11477 197: ok 11478 197: ok 11479 197: ok 11480 197: ok 11481 197: ok 11482 197: ok 11483 197: ok 11484 197: ok 11485 197: ok 11486 197: ok 11487 197: ok 11488 197: ok 11489 197: ok 11490 197: ok 11491 197: ok 11492 197: ok 11493 197: ok 11494 197: ok 11495 197: ok 11496 197: ok 11497 197: ok 11498 197: ok 11499 197: ok 11500 197: ok 11501 197: ok 11502 197: ok 11503 197: ok 11504 197: ok 11505 197: ok 11506 197: ok 11507 197: ok 11508 197: ok 11509 197: ok 11510 197: ok 11511 197: ok 11512 197: ok 11513 197: ok 11514 197: ok 11515 197: ok 11516 197: ok 11517 197: ok 11518 197: ok 11519 197: ok 11520 197: ok 11521 197: ok 11522 197: ok 11523 197: ok 11524 197: ok 11525 197: ok 11526 197: ok 11527 197: ok 11528 197: ok 11529 197: ok 11530 197: ok 11531 197: ok 11532 197: ok 11533 197: ok 11534 197: ok 11535 197: ok 11536 197: ok 11537 197: ok 11538 197: ok 11539 197: ok 11540 197: ok 11541 197: ok 11542 197: ok 11543 197: ok 11544 197: ok 11545 197: ok 11546 197: ok 11547 197: ok 11548 197: ok 11549 197: ok 11550 197: ok 11551 197: ok 11552 197: ok 11553 197: ok 11554 197: ok 11555 197: ok 11556 197: ok 11557 197: ok 11558 197: ok 11559 197: ok 11560 197: ok 11561 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ok 11847 197: ok 11848 197: ok 11849 197: ok 11850 197: ok 11851 197: ok 11852 197: ok 11853 197: ok 11854 197: ok 11855 197: ok 11856 197: ok 11857 197: ok 11858 197: ok 11859 197: ok 11860 197: ok 11861 197: ok 11862 197: ok 11863 197: ok 11864 197: ok 11865 197: ok 11866 197: ok 11867 197: ok 11868 197: ok 11869 197: ok 11870 197: ok 11871 197: ok 11872 197: ok 11873 197: ok 11874 197: ok 11875 197: ok 11876 197: ok 11877 197: ok 11878 197: ok 11879 197: ok 11880 197: ok 11881 197: ok 11882 197: ok 11883 197: ok 11884 197: ok 11885 197: ok 11886 197: ok 11887 197: ok 11888 197: ok 11889 197: ok 11890 197: ok 11891 197: ok 11892 197: ok 11893 197: ok 11894 197: ok 11895 197: ok 11896 197: ok 11897 197: ok 11898 197: ok 11899 197: ok 11900 197: ok 11901 197: ok 11902 197: ok 11903 197: ok 11904 197: ok 11905 197: ok 11906 197: ok 11907 197: ok 11908 197: ok 11909 197: ok 11910 197: ok 11911 197: ok 11912 197: ok 11913 197: ok 11914 197: ok 11915 197: ok 11916 197: ok 11917 197: ok 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197: ok 11990 197: ok 11991 197: ok 11992 197: ok 11993 197: ok 11994 197: ok 11995 197: ok 11996 197: ok 11997 197: ok 11998 197: ok 11999 197: ok 12000 197: ok 12001 197: ok 12002 197: ok 12003 197: ok 12004 197: ok 12005 197: ok 12006 197: ok 12007 197: ok 12008 197: ok 12009 197: ok 12010 197: ok 12011 197: ok 12012 197: ok 12013 197: ok 12014 197: ok 12015 197: ok 12016 197: ok 12017 197: ok 12018 197: ok 12019 197: ok 12020 197: ok 12021 197: ok 12022 197: ok 12023 197: ok 12024 197: ok 12025 197: ok 12026 197: ok 12027 197: ok 12028 197: ok 12029 197: ok 12030 197: ok 12031 197: ok 12032 197: ok 12033 197: ok 12034 197: ok 12035 197: ok 12036 197: ok 12037 197: ok 12038 197: ok 12039 197: ok 12040 197: ok 12041 197: ok 12042 197: ok 12043 197: ok 12044 197: ok 12045 197: ok 12046 197: ok 12047 197: ok 12048 197: ok 12049 197: ok 12050 197: ok 12051 197: ok 12052 197: ok 12053 197: ok 12054 197: ok 12055 197: ok 12056 197: ok 12057 197: ok 12058 197: ok 12059 197: ok 12060 197: ok 12061 197: ok 12062 197: ok 12063 197: ok 12064 197: ok 12065 197: ok 12066 197: ok 12067 197: ok 12068 197: ok 12069 197: ok 12070 197: ok 12071 197: ok 12072 197: ok 12073 197: ok 12074 197: ok 12075 197: ok 12076 197: ok 12077 197: ok 12078 197: ok 12079 197: ok 12080 197: ok 12081 197: ok 12082 197: ok 12083 197: ok 12084 197: ok 12085 197: ok 12086 197: ok 12087 197: ok 12088 197: ok 12089 197: ok 12090 197: ok 12091 197: ok 12092 197: ok 12093 197: ok 12094 197: ok 12095 197: ok 12096 197: ok 12097 197: ok 12098 197: ok 12099 197: ok 12100 197: ok 12101 197: ok 12102 197: ok 12103 197: ok 12104 197: ok 12105 197: ok 12106 197: ok 12107 197: ok 12108 197: ok 12109 197: ok 12110 197: ok 12111 197: ok 12112 197: ok 12113 197: ok 12114 197: ok 12115 197: ok 12116 197: ok 12117 197: ok 12118 197: ok 12119 197: ok 12120 197: ok 12121 197: ok 12122 197: ok 12123 197: ok 12124 197: ok 12125 197: ok 12126 197: ok 12127 197: ok 12128 197: ok 12129 197: ok 12130 197: ok 12131 197: ok 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ok 12275 197: ok 12276 197: ok 12277 197: ok 12278 197: ok 12279 197: ok 12280 197: ok 12281 197: ok 12282 197: ok 12283 197: ok 12284 197: ok 12285 197: ok 12286 197: ok 12287 197: ok 12288 197: ok 12289 197: ok 12290 197: ok 12291 197: ok 12292 197: ok 12293 197: ok 12294 197: ok 12295 197: ok 12296 197: ok 12297 197: ok 12298 197: ok 12299 197: ok 12300 197: ok 12301 197: ok 12302 197: ok 12303 197: ok 12304 197: ok 12305 197: ok 12306 197: ok 12307 197: ok 12308 197: ok 12309 197: ok 12310 197: ok 12311 197: ok 12312 197: ok 12313 197: ok 12314 197: ok 12315 197: ok 12316 197: ok 12317 197: ok 12318 197: ok 12319 197: ok 12320 197: ok 12321 197: ok 12322 197: ok 12323 197: ok 12324 197: ok 12325 197: ok 12326 197: ok 12327 197: ok 12328 197: ok 12329 197: ok 12330 197: ok 12331 197: ok 12332 197: ok 12333 197: ok 12334 197: ok 12335 197: ok 12336 197: ok 12337 197: ok 12338 197: ok 12339 197: ok 12340 197: ok 12341 197: ok 12342 197: ok 12343 197: ok 12344 197: ok 12345 197: ok 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ok 12703 197: ok 12704 197: ok 12705 197: ok 12706 197: ok 12707 197: ok 12708 197: ok 12709 197: ok 12710 197: ok 12711 197: ok 12712 197: ok 12713 197: ok 12714 197: ok 12715 197: ok 12716 197: ok 12717 197: ok 12718 197: ok 12719 197: ok 12720 197: ok 12721 197: ok 12722 197: ok 12723 197: ok 12724 197: ok 12725 197: ok 12726 197: ok 12727 197: ok 12728 197: ok 12729 197: ok 12730 197: ok 12731 197: ok 12732 197: ok 12733 197: ok 12734 197: ok 12735 197: ok 12736 197: ok 12737 197: ok 12738 197: ok 12739 197: ok 12740 197: ok 12741 197: ok 12742 197: ok 12743 197: ok 12744 197: ok 12745 197: ok 12746 197: ok 12747 197: ok 12748 197: ok 12749 197: ok 12750 197: ok 12751 197: ok 12752 197: ok 12753 197: ok 12754 197: ok 12755 197: ok 12756 197: ok 12757 197: ok 12758 197: ok 12759 197: ok 12760 197: ok 12761 197: ok 12762 197: ok 12763 197: ok 12764 197: ok 12765 197: ok 12766 197: ok 12767 197: ok 12768 197: ok 12769 197: ok 12770 197: ok 12771 197: ok 12772 197: ok 12773 197: ok 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ok 13345 197: ok 13346 197: ok 13347 197: ok 13348 197: ok 13349 197: ok 13350 197: ok 13351 197: ok 13352 197: ok 13353 197: ok 13354 197: ok 13355 197: ok 13356 197: ok 13357 197: ok 13358 197: ok 13359 197: ok 13360 197: ok 13361 197: ok 13362 197: ok 13363 197: ok 13364 197: ok 13365 197: ok 13366 197: ok 13367 197: ok 13368 197: ok 13369 197: ok 13370 197: ok 13371 197: ok 13372 197: ok 13373 197: ok 13374 197: ok 13375 197: ok 13376 197: ok 13377 197: ok 13378 197: ok 13379 197: ok 13380 197: ok 13381 197: ok 13382 197: ok 13383 197: ok 13384 197: ok 13385 197: ok 13386 197: ok 13387 197: ok 13388 197: ok 13389 197: ok 13390 197: ok 13391 197: ok 13392 197: ok 13393 197: ok 13394 197: ok 13395 197: ok 13396 197: ok 13397 197: ok 13398 197: ok 13399 197: ok 13400 197: ok 13401 197: ok 13402 197: ok 13403 197: ok 13404 197: ok 13405 197: ok 13406 197: ok 13407 197: ok 13408 197: ok 13409 197: ok 13410 197: ok 13411 197: ok 13412 197: ok 13413 197: ok 13414 197: ok 13415 197: ok 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197: ok 13488 197: ok 13489 197: ok 13490 197: ok 13491 197: ok 13492 197: ok 13493 197: ok 13494 197: ok 13495 197: ok 13496 197: ok 13497 197: ok 13498 197: ok 13499 197: ok 13500 197: ok 13501 197: ok 13502 197: ok 13503 197: ok 13504 197: ok 13505 197: ok 13506 197: ok 13507 197: ok 13508 197: ok 13509 197: ok 13510 197: ok 13511 197: ok 13512 197: ok 13513 197: ok 13514 197: ok 13515 197: ok 13516 197: ok 13517 197: ok 13518 197: ok 13519 197: ok 13520 197: ok 13521 197: ok 13522 197: ok 13523 197: ok 13524 197: ok 13525 197: ok 13526 197: ok 13527 197: ok 13528 197: ok 13529 197: ok 13530 197: ok 13531 197: ok 13532 197: ok 13533 197: ok 13534 197: ok 13535 197: ok 13536 197: ok 13537 197: ok 13538 197: ok 13539 197: ok 13540 197: ok 13541 197: ok 13542 197: ok 13543 197: ok 13544 197: ok 13545 197: ok 13546 197: ok 13547 197: ok 13548 197: ok 13549 197: ok 13550 197: ok 13551 197: ok 13552 197: ok 13553 197: ok 13554 197: ok 13555 197: ok 13556 197: ok 13557 197: ok 13558 197: ok 13559 197: ok 13560 197: ok 13561 197: ok 13562 197: ok 13563 197: ok 13564 197: ok 13565 197: ok 13566 197: ok 13567 197: ok 13568 197: ok 13569 197: ok 13570 197: ok 13571 197: ok 13572 197: ok 13573 197: ok 13574 197: ok 13575 197: ok 13576 197: ok 13577 197: ok 13578 197: ok 13579 197: ok 13580 197: ok 13581 197: ok 13582 197: ok 13583 197: ok 13584 197: ok 13585 197: ok 13586 197: ok 13587 197: ok 13588 197: ok 13589 197: ok 13590 197: ok 13591 197: ok 13592 197: ok 13593 197: ok 13594 197: ok 13595 197: ok 13596 197: ok 13597 197: ok 13598 197: ok 13599 197: ok 13600 197: ok 13601 197: ok 13602 197: ok 13603 197: ok 13604 197: ok 13605 197: ok 13606 197: ok 13607 197: ok 13608 197: ok 13609 197: ok 13610 197: ok 13611 197: ok 13612 197: ok 13613 197: ok 13614 197: ok 13615 197: ok 13616 197: ok 13617 197: ok 13618 197: ok 13619 197: ok 13620 197: ok 13621 197: ok 13622 197: ok 13623 197: ok 13624 197: ok 13625 197: ok 13626 197: ok 13627 197: ok 13628 197: ok 13629 197: ok 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ok 13773 197: ok 13774 197: ok 13775 197: ok 13776 197: ok 13777 197: ok 13778 197: ok 13779 197: ok 13780 197: ok 13781 197: ok 13782 197: ok 13783 197: ok 13784 197: ok 13785 197: ok 13786 197: ok 13787 197: ok 13788 197: ok 13789 197: ok 13790 197: ok 13791 197: ok 13792 197: ok 13793 197: ok 13794 197: ok 13795 197: ok 13796 197: ok 13797 197: ok 13798 197: ok 13799 197: ok 13800 197: ok 13801 197: ok 13802 197: ok 13803 197: ok 13804 197: ok 13805 197: ok 13806 197: ok 13807 197: ok 13808 197: ok 13809 197: ok 13810 197: ok 13811 197: ok 13812 197: ok 13813 197: ok 13814 197: ok 13815 197: ok 13816 197: ok 13817 197: ok 13818 197: ok 13819 197: ok 13820 197: ok 13821 197: ok 13822 197: ok 13823 197: ok 13824 197: ok 13825 197: ok 13826 197: ok 13827 197: ok 13828 197: ok 13829 197: ok 13830 197: ok 13831 197: ok 13832 197: ok 13833 197: ok 13834 197: ok 13835 197: ok 13836 197: ok 13837 197: ok 13838 197: ok 13839 197: ok 13840 197: ok 13841 197: ok 13842 197: ok 13843 197: ok 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ok 13987 197: ok 13988 197: ok 13989 197: ok 13990 197: ok 13991 197: ok 13992 197: ok 13993 197: ok 13994 197: ok 13995 197: ok 13996 197: ok 13997 197: ok 13998 197: ok 13999 197: ok 14000 197: ok 14001 197: ok 14002 197: ok 14003 197: ok 14004 197: ok 14005 197: ok 14006 197: ok 14007 197: ok 14008 197: ok 14009 197: ok 14010 197: ok 14011 197: ok 14012 197: ok 14013 197: ok 14014 197: ok 14015 197: ok 14016 197: ok 14017 197: ok 14018 197: ok 14019 197: ok 14020 197: ok 14021 197: ok 14022 197: ok 14023 197: ok 14024 197: ok 14025 197: ok 14026 197: ok 14027 197: ok 14028 197: ok 14029 197: ok 14030 197: ok 14031 197: ok 14032 197: ok 14033 197: ok 14034 197: ok 14035 197: ok 14036 197: ok 14037 197: ok 14038 197: ok 14039 197: ok 14040 197: ok 14041 197: ok 14042 197: ok 14043 197: ok 14044 197: ok 14045 197: ok 14046 197: ok 14047 197: ok 14048 197: ok 14049 197: ok 14050 197: ok 14051 197: ok 14052 197: ok 14053 197: ok 14054 197: ok 14055 197: ok 14056 197: ok 14057 197: ok 14058 197: ok 14059 197: ok 14060 197: ok 14061 197: ok 14062 197: ok 14063 197: ok 14064 197: ok 14065 197: ok 14066 197: ok 14067 197: ok 14068 197: ok 14069 197: ok 14070 197: ok 14071 197: ok 14072 197: ok 14073 197: ok 14074 197: ok 14075 197: ok 14076 197: ok 14077 197: ok 14078 197: ok 14079 197: ok 14080 197: ok 14081 197: ok 14082 197: ok 14083 197: ok 14084 197: ok 14085 197: ok 14086 197: ok 14087 197: ok 14088 197: ok 14089 197: ok 14090 197: ok 14091 197: ok 14092 197: ok 14093 197: ok 14094 197: ok 14095 197: ok 14096 197: ok 14097 197: ok 14098 197: ok 14099 197: ok 14100 197: ok 14101 197: ok 14102 197: ok 14103 197: ok 14104 197: ok 14105 197: ok 14106 197: ok 14107 197: ok 14108 197: ok 14109 197: ok 14110 197: ok 14111 197: ok 14112 197: ok 14113 197: ok 14114 197: ok 14115 197: ok 14116 197: ok 14117 197: ok 14118 197: ok 14119 197: ok 14120 197: ok 14121 197: ok 14122 197: ok 14123 197: ok 14124 197: ok 14125 197: ok 14126 197: ok 14127 197: ok 14128 197: ok 14129 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ok 14201 197: ok 14202 197: ok 14203 197: ok 14204 197: ok 14205 197: ok 14206 197: ok 14207 197: ok 14208 197: ok 14209 197: ok 14210 197: ok 14211 197: ok 14212 197: ok 14213 197: ok 14214 197: ok 14215 197: ok 14216 197: ok 14217 197: ok 14218 197: ok 14219 197: ok 14220 197: ok 14221 197: ok 14222 197: ok 14223 197: ok 14224 197: ok 14225 197: ok 14226 197: ok 14227 197: ok 14228 197: ok 14229 197: ok 14230 197: ok 14231 197: ok 14232 197: ok 14233 197: ok 14234 197: ok 14235 197: ok 14236 197: ok 14237 197: ok 14238 197: ok 14239 197: ok 14240 197: ok 14241 197: ok 14242 197: ok 14243 197: ok 14244 197: ok 14245 197: ok 14246 197: ok 14247 197: ok 14248 197: ok 14249 197: ok 14250 197: ok 14251 197: ok 14252 197: ok 14253 197: ok 14254 197: ok 14255 197: ok 14256 197: ok 14257 197: ok 14258 197: ok 14259 197: ok 14260 197: ok 14261 197: ok 14262 197: ok 14263 197: ok 14264 197: ok 14265 197: ok 14266 197: ok 14267 197: ok 14268 197: ok 14269 197: ok 14270 197: ok 14271 197: ok 14272 197: ok 14273 197: ok 14274 197: ok 14275 197: ok 14276 197: ok 14277 197: ok 14278 197: ok 14279 197: ok 14280 197: ok 14281 197: ok 14282 197: ok 14283 197: ok 14284 197: ok 14285 197: ok 14286 197: ok 14287 197: ok 14288 197: ok 14289 197: ok 14290 197: ok 14291 197: ok 14292 197: ok 14293 197: ok 14294 197: ok 14295 197: ok 14296 197: ok 14297 197: ok 14298 197: ok 14299 197: ok 14300 197: ok 14301 197: ok 14302 197: ok 14303 197: ok 14304 197: ok 14305 197: ok 14306 197: ok 14307 197: ok 14308 197: ok 14309 197: ok 14310 197: ok 14311 197: ok 14312 197: ok 14313 197: ok 14314 197: ok 14315 197: ok 14316 197: ok 14317 197: ok 14318 197: ok 14319 197: ok 14320 197: ok 14321 197: ok 14322 197: ok 14323 197: ok 14324 197: ok 14325 197: ok 14326 197: ok 14327 197: ok 14328 197: ok 14329 197: ok 14330 197: ok 14331 197: ok 14332 197: ok 14333 197: ok 14334 197: ok 14335 197: ok 14336 197: ok 14337 197: ok 14338 197: ok 14339 197: ok 14340 197: ok 14341 197: ok 14342 197: ok 14343 197: ok 14344 197: ok 14345 197: ok 14346 197: ok 14347 197: ok 14348 197: ok 14349 197: ok 14350 197: ok 14351 197: ok 14352 197: ok 14353 197: ok 14354 197: ok 14355 197: ok 14356 197: ok 14357 197: ok 14358 197: ok 14359 197: ok 14360 197: ok 14361 197: ok 14362 197: ok 14363 197: ok 14364 197: ok 14365 197: ok 14366 197: ok 14367 197: ok 14368 197: ok 14369 197: ok 14370 197: ok 14371 197: ok 14372 197: ok 14373 197: ok 14374 197: ok 14375 197: ok 14376 197: ok 14377 197: ok 14378 197: ok 14379 197: ok 14380 197: ok 14381 197: ok 14382 197: ok 14383 197: ok 14384 197: ok 14385 197: ok 14386 197: ok 14387 197: ok 14388 197: ok 14389 197: ok 14390 197: ok 14391 197: ok 14392 197: ok 14393 197: ok 14394 197: ok 14395 197: ok 14396 197: ok 14397 197: ok 14398 197: ok 14399 197: ok 14400 197: ok 14401 197: ok 14402 197: ok 14403 197: ok 14404 197: ok 14405 197: ok 14406 197: ok 14407 197: ok 14408 197: ok 14409 197: ok 14410 197: ok 14411 197: ok 14412 197: ok 14413 197: ok 14414 197: ok 14415 197: ok 14416 197: ok 14417 197: ok 14418 197: ok 14419 197: ok 14420 197: ok 14421 197: ok 14422 197: ok 14423 197: ok 14424 197: ok 14425 197: ok 14426 197: ok 14427 197: ok 14428 197: ok 14429 197: ok 14430 197: ok 14431 197: ok 14432 197: ok 14433 197: ok 14434 197: ok 14435 197: ok 14436 197: ok 14437 197: ok 14438 197: ok 14439 197: ok 14440 197: ok 14441 197: ok 14442 197: ok 14443 197: ok 14444 197: ok 14445 197: ok 14446 197: ok 14447 197: ok 14448 197: ok 14449 197: ok 14450 197: ok 14451 197: ok 14452 197: ok 14453 197: ok 14454 197: ok 14455 197: ok 14456 197: ok 14457 197: ok 14458 197: ok 14459 197: ok 14460 197: ok 14461 197: ok 14462 197: ok 14463 197: ok 14464 197: ok 14465 197: ok 14466 197: ok 14467 197: ok 14468 197: ok 14469 197: ok 14470 197: ok 14471 197: ok 14472 197: ok 14473 197: ok 14474 197: ok 14475 197: ok 14476 197: ok 14477 197: ok 14478 197: ok 14479 197: ok 14480 197: ok 14481 197: ok 14482 197: ok 14483 197: ok 14484 197: ok 14485 197: ok 14486 197: ok 14487 197: ok 14488 197: ok 14489 197: ok 14490 197: ok 14491 197: ok 14492 197: ok 14493 197: ok 14494 197: ok 14495 197: ok 14496 197: ok 14497 197: ok 14498 197: ok 14499 197: ok 14500 197: ok 14501 197: ok 14502 197: ok 14503 197: ok 14504 197: ok 14505 197: ok 14506 197: ok 14507 197: ok 14508 197: ok 14509 197: ok 14510 197: ok 14511 197: ok 14512 197: ok 14513 197: ok 14514 197: ok 14515 197: ok 14516 197: ok 14517 197: ok 14518 197: ok 14519 197: ok 14520 197: ok 14521 197: ok 14522 197: ok 14523 197: ok 14524 197: ok 14525 197: ok 14526 197: ok 14527 197: ok 14528 197: ok 14529 197: ok 14530 197: ok 14531 197: ok 14532 197: ok 14533 197: ok 14534 197: ok 14535 197: ok 14536 197: ok 14537 197: ok 14538 197: ok 14539 197: ok 14540 197: ok 14541 197: ok 14542 197: ok 14543 197: ok 14544 197: ok 14545 197: ok 14546 197: ok 14547 197: ok 14548 197: ok 14549 197: ok 14550 197: ok 14551 197: ok 14552 197: ok 14553 197: ok 14554 197: ok 14555 197: ok 14556 197: ok 14557 197: ok 14558 197: ok 14559 197: ok 14560 197: ok 14561 197: ok 14562 197: ok 14563 197: ok 14564 197: ok 14565 197: ok 14566 197: ok 14567 197: ok 14568 197: ok 14569 197: ok 14570 197: ok 14571 197: ok 14572 197: ok 14573 197: ok 14574 197: ok 14575 197: ok 14576 197: ok 14577 197: ok 14578 197: ok 14579 197: ok 14580 197: ok 14581 197: ok 14582 197: ok 14583 197: ok 14584 197: ok 14585 197: ok 14586 197: ok 14587 197: ok 14588 197: ok 14589 197: ok 14590 197: ok 14591 197: ok 14592 197: ok 14593 197: ok 14594 197: ok 14595 197: ok 14596 197: ok 14597 197: ok 14598 197: ok 14599 197: ok 14600 197: ok 14601 197: ok 14602 197: ok 14603 197: ok 14604 197: ok 14605 197: ok 14606 197: ok 14607 197: ok 14608 197: ok 14609 197: ok 14610 197: ok 14611 197: ok 14612 197: ok 14613 197: ok 14614 197: ok 14615 197: ok 14616 197: ok 14617 197: ok 14618 197: ok 14619 197: ok 14620 197: ok 14621 197: ok 14622 197: ok 14623 197: ok 14624 197: ok 14625 197: ok 14626 197: ok 14627 197: ok 14628 197: ok 14629 197: ok 14630 197: ok 14631 197: ok 14632 197: ok 14633 197: ok 14634 197: ok 14635 197: ok 14636 197: ok 14637 197: ok 14638 197: ok 14639 197: ok 14640 197: ok 14641 197: ok 14642 197: ok 14643 197: ok 14644 197: ok 14645 197: ok 14646 197: ok 14647 197: ok 14648 197: ok 14649 197: ok 14650 197: ok 14651 197: ok 14652 197: ok 14653 197: ok 14654 197: ok 14655 197: ok 14656 197: ok 14657 197: ok 14658 197: ok 14659 197: ok 14660 197: ok 14661 197: ok 14662 197: ok 14663 197: ok 14664 197: ok 14665 197: ok 14666 197: ok 14667 197: ok 14668 197: ok 14669 197: ok 14670 197: ok 14671 197: ok 14672 197: ok 14673 197: ok 14674 197: ok 14675 197: ok 14676 197: ok 14677 197: ok 14678 197: ok 14679 197: ok 14680 197: ok 14681 197: ok 14682 197: ok 14683 197: ok 14684 197: ok 14685 197: ok 14686 197: ok 14687 197: ok 14688 197: ok 14689 197: ok 14690 197: ok 14691 197: ok 14692 197: ok 14693 197: ok 14694 197: ok 14695 197: ok 14696 197: ok 14697 197: ok 14698 197: ok 14699 197: ok 14700 197: ok 14701 197: ok 14702 197: ok 14703 197: ok 14704 197: ok 14705 197: ok 14706 197: ok 14707 197: ok 14708 197: ok 14709 197: ok 14710 197: ok 14711 197: ok 14712 197: ok 14713 197: ok 14714 197: ok 14715 197: ok 14716 197: ok 14717 197: ok 14718 197: ok 14719 197: ok 14720 197: ok 14721 197: ok 14722 197: ok 14723 197: ok 14724 197: ok 14725 197: ok 14726 197: ok 14727 197: ok 14728 197: ok 14729 197: ok 14730 197: ok 14731 197: ok 14732 197: ok 14733 197: ok 14734 197: ok 14735 197: ok 14736 197: ok 14737 197: ok 14738 197: ok 14739 197: ok 14740 197: ok 14741 197: ok 14742 197: ok 14743 197: ok 14744 197: ok 14745 197: ok 14746 197: ok 14747 197: ok 14748 197: ok 14749 197: ok 14750 197: ok 14751 197: ok 14752 197: ok 14753 197: ok 14754 197: ok 14755 197: ok 14756 197: ok 14757 197: ok 14758 197: ok 14759 197: ok 14760 197: ok 14761 197: ok 14762 197: ok 14763 197: ok 14764 197: ok 14765 197: ok 14766 197: ok 14767 197: ok 14768 197: ok 14769 197: ok 14770 197: ok 14771 197: ok 14772 197: ok 14773 197: ok 14774 197: ok 14775 197: ok 14776 197: ok 14777 197: ok 14778 197: ok 14779 197: ok 14780 197: ok 14781 197: ok 14782 197: ok 14783 197: ok 14784 197: ok 14785 197: ok 14786 197: ok 14787 197: ok 14788 197: ok 14789 197: ok 14790 197: ok 14791 197: ok 14792 197: ok 14793 197: ok 14794 197: ok 14795 197: ok 14796 197: ok 14797 197: ok 14798 197: ok 14799 197: ok 14800 197: ok 14801 197: ok 14802 197: ok 14803 197: ok 14804 197: ok 14805 197: ok 14806 197: ok 14807 197: ok 14808 197: ok 14809 197: ok 14810 197: ok 14811 197: ok 14812 197: ok 14813 197: ok 14814 197: ok 14815 197: ok 14816 197: ok 14817 197: ok 14818 197: ok 14819 197: ok 14820 197: ok 14821 197: ok 14822 197: ok 14823 197: ok 14824 197: ok 14825 197: ok 14826 197: ok 14827 197: ok 14828 197: ok 14829 197: ok 14830 197: ok 14831 197: ok 14832 197: ok 14833 197: ok 14834 197: ok 14835 197: ok 14836 197: ok 14837 197: ok 14838 197: ok 14839 197: ok 14840 197: ok 14841 197: ok 14842 197: ok 14843 197: ok 14844 197: ok 14845 197: ok 14846 197: ok 14847 197: ok 14848 197: ok 14849 197: ok 14850 197: ok 14851 197: ok 14852 197: ok 14853 197: ok 14854 197: ok 14855 197: ok 14856 197: ok 14857 197: ok 14858 197: ok 14859 197: ok 14860 197: ok 14861 197: ok 14862 197: ok 14863 197: ok 14864 197: ok 14865 197: ok 14866 197: ok 14867 197: ok 14868 197: ok 14869 197: ok 14870 197: ok 14871 197: ok 14872 197: ok 14873 197: ok 14874 197: ok 14875 197: ok 14876 197: ok 14877 197: ok 14878 197: ok 14879 197: ok 14880 197: ok 14881 197: ok 14882 197: ok 14883 197: ok 14884 197: ok 14885 197: ok 14886 197: ok 14887 197: ok 14888 197: ok 14889 197: ok 14890 197: ok 14891 197: ok 14892 197: ok 14893 197: ok 14894 197: ok 14895 197: ok 14896 197: ok 14897 197: ok 14898 197: ok 14899 197: ok 14900 197: ok 14901 197: ok 14902 197: ok 14903 197: ok 14904 197: ok 14905 197: ok 14906 197: ok 14907 197: ok 14908 197: ok 14909 197: ok 14910 197: ok 14911 197: ok 14912 197: ok 14913 197: ok 14914 197: ok 14915 197: ok 14916 197: ok 14917 197: ok 14918 197: ok 14919 197: ok 14920 197: ok 14921 197: ok 14922 197: ok 14923 197: ok 14924 197: ok 14925 197: ok 14926 197: ok 14927 197: ok 14928 197: ok 14929 197: ok 14930 197: ok 14931 197: ok 14932 197: ok 14933 197: ok 14934 197: ok 14935 197: ok 14936 197: ok 14937 197: ok 14938 197: ok 14939 197: ok 14940 197: ok 14941 197: ok 14942 197: ok 14943 197: ok 14944 197: ok 14945 197: ok 14946 197: ok 14947 197: ok 14948 197: ok 14949 197: ok 14950 197: ok 14951 197: ok 14952 197: ok 14953 197: ok 14954 197: ok 14955 197: ok 14956 197: ok 14957 197: ok 14958 197: ok 14959 197: ok 14960 197: ok 14961 197: ok 14962 197: ok 14963 197: ok 14964 197: ok 14965 197: ok 14966 197: ok 14967 197: ok 14968 197: ok 14969 197: ok 14970 197: ok 14971 197: ok 14972 197: ok 14973 197: ok 14974 197: ok 14975 197: ok 14976 197: ok 14977 197: ok 14978 197: ok 14979 197: ok 14980 197: ok 14981 197: ok 14982 197: ok 14983 197: ok 14984 197: ok 14985 197: ok 14986 197: ok 14987 197: ok 14988 197: ok 14989 197: ok 14990 197: ok 14991 197: ok 14992 197: ok 14993 197: ok 14994 197: ok 14995 197: ok 14996 197: ok 14997 197: ok 14998 197: ok 14999 197: ok 15000 197: ok 15001 197: ok 15002 197: ok 15003 197: ok 15004 197: ok 15005 197: ok 15006 197: ok 15007 197: ok 15008 197: ok 15009 197: ok 15010 197: ok 15011 197: ok 15012 197: ok 15013 197: ok 15014 197: ok 15015 197: ok 15016 197: ok 15017 197: ok 15018 197: ok 15019 197: ok 15020 197: ok 15021 197: ok 15022 197: ok 15023 197: ok 15024 197: ok 15025 197: ok 15026 197: ok 15027 197: ok 15028 197: ok 15029 197: ok 15030 197: ok 15031 197: ok 15032 197: ok 15033 197: ok 15034 197: ok 15035 197: ok 15036 197: ok 15037 197: ok 15038 197: ok 15039 197: ok 15040 197: ok 15041 197: ok 15042 197: ok 15043 197: ok 15044 197: ok 15045 197: ok 15046 197: ok 15047 197: ok 15048 197: ok 15049 197: ok 15050 197: ok 15051 197: ok 15052 197: ok 15053 197: ok 15054 197: ok 15055 197: ok 15056 197: ok 15057 197: ok 15058 197: ok 15059 197: ok 15060 197: ok 15061 197: ok 15062 197: ok 15063 197: ok 15064 197: ok 15065 197: ok 15066 197: ok 15067 197: ok 15068 197: ok 15069 197: ok 15070 197: ok 15071 197: ok 15072 197: ok 15073 197: ok 15074 197: ok 15075 197: ok 15076 197: ok 15077 197: ok 15078 197: ok 15079 197: ok 15080 197: ok 15081 197: ok 15082 197: ok 15083 197: ok 15084 197: ok 15085 197: ok 15086 197: ok 15087 197: ok 15088 197: ok 15089 197: ok 15090 197: ok 15091 197: ok 15092 197: ok 15093 197: ok 15094 197: ok 15095 197: ok 15096 197: ok 15097 197: ok 15098 197: ok 15099 197: ok 15100 197: ok 15101 197: ok 15102 197: ok 15103 197: ok 15104 197: ok 15105 197: ok 15106 197: ok 15107 197: ok 15108 197: ok 15109 197: ok 15110 197: ok 15111 197: ok 15112 197: ok 15113 197: ok 15114 197: ok 15115 197: ok 15116 197: ok 15117 197: ok 15118 197: ok 15119 197: ok 15120 197: ok 15121 197: ok 15122 197: ok 15123 197: ok 15124 197: ok 15125 197: ok 15126 197: ok 15127 197: ok 15128 197: ok 15129 197: ok 15130 197: ok 15131 197: ok 15132 197: ok 15133 197: ok 15134 197: ok 15135 197: ok 15136 197: ok 15137 197: ok 15138 197: ok 15139 197: ok 15140 197: ok 15141 197: ok 15142 197: ok 15143 197: ok 15144 197: ok 15145 197: ok 15146 197: ok 15147 197: ok 15148 197: ok 15149 197: ok 15150 197: ok 15151 197: ok 15152 197: ok 15153 197: ok 15154 197: ok 15155 197: ok 15156 197: ok 15157 197: ok 15158 197: ok 15159 197: ok 15160 197: ok 15161 197: ok 15162 197: ok 15163 197: ok 15164 197: ok 15165 197: ok 15166 197: ok 15167 197: ok 15168 197: ok 15169 197: ok 15170 197: ok 15171 197: ok 15172 197: ok 15173 197: ok 15174 197: ok 15175 197: ok 15176 197: ok 15177 197: ok 15178 197: ok 15179 197: ok 15180 197: ok 15181 197: ok 15182 197: ok 15183 197: ok 15184 197: ok 15185 197: ok 15186 197: ok 15187 197: ok 15188 197: ok 15189 197: ok 15190 197: ok 15191 197: ok 15192 197: ok 15193 197: ok 15194 197: ok 15195 197: ok 15196 197: ok 15197 197: ok 15198 197: ok 15199 197: ok 15200 197: ok 15201 197: ok 15202 197: ok 15203 197: ok 15204 197: ok 15205 197: ok 15206 197: ok 15207 197: ok 15208 197: ok 15209 197: ok 15210 197: ok 15211 197: ok 15212 197: ok 15213 197: ok 15214 197: ok 15215 197: ok 15216 197: ok 15217 197: ok 15218 197: ok 15219 197: ok 15220 197: ok 15221 197: ok 15222 197: ok 15223 197: ok 15224 197: ok 15225 197: ok 15226 197: ok 15227 197: ok 15228 197: ok 15229 197: ok 15230 197: ok 15231 197: ok 15232 197: ok 15233 197: ok 15234 197: ok 15235 197: ok 15236 197: ok 15237 197: ok 15238 197: ok 15239 197: ok 15240 197: ok 15241 197: ok 15242 197: ok 15243 197: ok 15244 197: ok 15245 197: ok 15246 197: ok 15247 197: ok 15248 197: ok 15249 197: ok 15250 197: ok 15251 197: ok 15252 197: ok 15253 197: ok 15254 197: ok 15255 197: ok 15256 197: ok 15257 197: ok 15258 197: ok 15259 197: ok 15260 197: ok 15261 197: ok 15262 197: ok 15263 197: ok 15264 197: ok 15265 197: ok 15266 197: ok 15267 197: ok 15268 197: ok 15269 197: ok 15270 197: ok 15271 197: ok 15272 197: ok 15273 197: ok 15274 197: ok 15275 197: ok 15276 197: ok 15277 197: ok 15278 197: ok 15279 197: ok 15280 197: ok 15281 197: ok 15282 197: ok 15283 197: ok 15284 197: ok 15285 197: ok 15286 197: ok 15287 197: ok 15288 197: ok 15289 197: ok 15290 197: ok 15291 197: ok 15292 197: ok 15293 197: ok 15294 197: ok 15295 197: ok 15296 197: ok 15297 197: ok 15298 197: ok 15299 197: ok 15300 197: ok 15301 197: ok 15302 197: ok 15303 197: ok 15304 197: ok 15305 197: ok 15306 197: ok 15307 197: ok 15308 197: ok 15309 197: ok 15310 197: ok 15311 197: ok 15312 197: ok 15313 197: ok 15314 197: ok 15315 197: ok 15316 197: ok 15317 197: ok 15318 197: ok 15319 197: ok 15320 197: ok 15321 197: ok 15322 197: ok 15323 197: ok 15324 197: ok 15325 197: ok 15326 197: ok 15327 197: ok 15328 197: ok 15329 197: ok 15330 197: ok 15331 197: ok 15332 197: ok 15333 197: ok 15334 197: ok 15335 197: ok 15336 197: ok 15337 197: ok 15338 197: ok 15339 197: ok 15340 197: ok 15341 197: ok 15342 197: ok 15343 197: ok 15344 197: ok 15345 197: ok 15346 197: ok 15347 197: ok 15348 197: ok 15349 197: ok 15350 197: ok 15351 197: ok 15352 197: ok 15353 197: ok 15354 197: ok 15355 197: ok 15356 197: ok 15357 197: ok 15358 197: ok 15359 197: ok 15360 197: ok 15361 197: ok 15362 197: ok 15363 197: ok 15364 197: ok 15365 197: ok 15366 197: ok 15367 197: ok 15368 197: ok 15369 197: ok 15370 197: ok 15371 197: ok 15372 197: ok 15373 197: ok 15374 197: ok 15375 197: ok 15376 197: ok 15377 197: ok 15378 197: ok 15379 197: ok 15380 197: ok 15381 197: ok 15382 197: ok 15383 197: ok 15384 197: ok 15385 197: ok 15386 197: ok 15387 197: ok 15388 197: ok 15389 197: ok 15390 197: ok 15391 197: ok 15392 197: ok 15393 197: ok 15394 197: ok 15395 197: ok 15396 197: ok 15397 197: ok 15398 197: ok 15399 197: ok 15400 197: ok 15401 197: ok 15402 197: ok 15403 197: ok 15404 197: ok 15405 197: ok 15406 197: ok 15407 197: ok 15408 197: ok 15409 197: ok 15410 197: ok 15411 197: ok 15412 197: ok 15413 197: ok 15414 197: ok 15415 197: ok 15416 197: ok 15417 197: ok 15418 197: ok 15419 197: ok 15420 197: ok 15421 197: ok 15422 197: ok 15423 197: ok 15424 197: ok 15425 197: ok 15426 197: ok 15427 197: ok 15428 197: ok 15429 197: ok 15430 197: ok 15431 197: ok 15432 197: ok 15433 197: ok 15434 197: ok 15435 197: ok 15436 197: ok 15437 197: ok 15438 197: ok 15439 197: ok 15440 197: ok 15441 197: ok 15442 197: ok 15443 197: ok 15444 197: ok 15445 197: ok 15446 197: ok 15447 197: ok 15448 197: ok 15449 197: ok 15450 197: ok 15451 197: ok 15452 197: ok 15453 197: ok 15454 197: ok 15455 197: ok 15456 197: ok 15457 197: ok 15458 197: ok 15459 197: ok 15460 197: ok 15461 197: ok 15462 197: ok 15463 197: ok 15464 197: ok 15465 197: ok 15466 197: ok 15467 197: ok 15468 197: ok 15469 197: ok 15470 197: ok 15471 197: ok 15472 197: ok 15473 197: ok 15474 197: ok 15475 197: ok 15476 197: ok 15477 197: ok 15478 197: ok 15479 197: ok 15480 197: ok 15481 197: ok 15482 197: ok 15483 197: ok 15484 197: ok 15485 197: ok 15486 197: ok 15487 197: ok 15488 197: ok 15489 197: ok 15490 197: ok 15491 197: ok 15492 197: ok 15493 197: ok 15494 197: ok 15495 197: ok 15496 197: ok 15497 197: ok 15498 197: ok 15499 197: ok 15500 197: ok 15501 197: ok 15502 197: ok 15503 197: ok 15504 197: ok 15505 197: ok 15506 197: ok 15507 197: ok 15508 197: ok 15509 197: ok 15510 197: ok 15511 197: ok 15512 197: ok 15513 197: ok 15514 197: ok 15515 197: ok 15516 197: ok 15517 197: ok 15518 197: ok 15519 197: ok 15520 197: ok 15521 197: ok 15522 197: ok 15523 197: ok 15524 197: ok 15525 197: ok 15526 197: ok 15527 197: ok 15528 197: ok 15529 197: ok 15530 197: ok 15531 197: ok 15532 197: ok 15533 197: ok 15534 197: ok 15535 197: ok 15536 197: ok 15537 197: ok 15538 197: ok 15539 197: ok 15540 197: ok 15541 197: ok 15542 197: ok 15543 197: ok 15544 197: ok 15545 197: ok 15546 197: ok 15547 197: ok 15548 197: ok 15549 197: ok 15550 197: ok 15551 197: ok 15552 197: ok 15553 197: ok 15554 197: ok 15555 197: ok 15556 197: ok 15557 197: ok 15558 197: ok 15559 197: ok 15560 197: ok 15561 197: ok 15562 197: ok 15563 197: ok 15564 197: ok 15565 197: ok 15566 197: ok 15567 197: ok 15568 197: ok 15569 197: ok 15570 197: ok 15571 197: ok 15572 197: ok 15573 197: ok 15574 197: ok 15575 197: ok 15576 197: ok 15577 197: ok 15578 197: ok 15579 197: ok 15580 197: ok 15581 197: ok 15582 197: ok 15583 197: ok 15584 197: ok 15585 197: ok 15586 197: ok 15587 197: ok 15588 197: ok 15589 197: ok 15590 197: ok 15591 197: ok 15592 197: ok 15593 197: ok 15594 197: ok 15595 197: ok 15596 197: ok 15597 197: ok 15598 197: ok 15599 197: ok 15600 197: ok 15601 197: ok 15602 197: ok 15603 197: ok 15604 197: ok 15605 197: ok 15606 197: ok 15607 197: ok 15608 197: ok 15609 197: ok 15610 197: ok 15611 197: ok 15612 197: ok 15613 197: ok 15614 197: ok 15615 197: ok 15616 197: ok 15617 197: ok 15618 197: ok 15619 197: ok 15620 197: ok 15621 197: ok 15622 197: ok 15623 197: ok 15624 197: ok 15625 197: ok 15626 197: ok 15627 197: ok 15628 197: ok 15629 197: ok 15630 197: ok 15631 197: ok 15632 197: ok 15633 197: ok 15634 197: ok 15635 197: ok 15636 197: ok 15637 197: ok 15638 197: ok 15639 197: ok 15640 197: ok 15641 197: ok 15642 197: ok 15643 197: ok 15644 197: ok 15645 197: ok 15646 197: ok 15647 197: ok 15648 197: ok 15649 197: ok 15650 197: ok 15651 197: ok 15652 197: ok 15653 197: ok 15654 197: ok 15655 197: ok 15656 197: ok 15657 197: ok 15658 197: ok 15659 197: ok 15660 197: ok 15661 197: ok 15662 197: ok 15663 197: ok 15664 197: ok 15665 197: ok 15666 197: ok 15667 197: ok 15668 197: ok 15669 197: ok 15670 197: ok 15671 197: ok 15672 197: ok 15673 197: ok 15674 197: ok 15675 197: ok 15676 197: ok 15677 197: ok 15678 197: ok 15679 197: ok 15680 197: ok 15681 197: ok 15682 197: ok 15683 197: ok 15684 197: ok 15685 197: ok 15686 197: ok 15687 197: ok 15688 197: ok 15689 197: ok 15690 197: ok 15691 197: ok 15692 197: ok 15693 197: ok 15694 197: ok 15695 197: ok 15696 197: ok 15697 197: ok 15698 197: ok 15699 197: ok 15700 197: ok 15701 197: ok 15702 197: ok 15703 197: ok 15704 197: ok 15705 197: ok 15706 197: ok 15707 197: ok 15708 197: ok 15709 197: ok 15710 197: ok 15711 197: ok 15712 197: ok 15713 197: ok 15714 197: ok 15715 197: ok 15716 197: ok 15717 197: ok 15718 197: ok 15719 197: ok 15720 197: ok 15721 197: ok 15722 197: ok 15723 197: ok 15724 197: ok 15725 197: ok 15726 197: ok 15727 197: ok 15728 197: ok 15729 197: ok 15730 197: ok 15731 197: ok 15732 197: ok 15733 197: ok 15734 197: ok 15735 197: ok 15736 197: ok 15737 197: ok 15738 197: ok 15739 197: ok 15740 197: ok 15741 197: ok 15742 197: ok 15743 197: ok 15744 197: ok 15745 197: ok 15746 197: ok 15747 197: ok 15748 197: ok 15749 197: ok 15750 197: ok 15751 197: ok 15752 197: ok 15753 197: ok 15754 197: ok 15755 197: ok 15756 197: ok 15757 197: ok 15758 197: ok 15759 197: ok 15760 197: ok 15761 197: ok 15762 197: ok 15763 197: ok 15764 197: ok 15765 197: ok 15766 197: ok 15767 197: ok 15768 197: ok 15769 197: ok 15770 197: ok 15771 197: ok 15772 197: ok 15773 197: ok 15774 197: ok 15775 197: ok 15776 197: ok 15777 197: ok 15778 197: ok 15779 197: ok 15780 197: ok 15781 197: ok 15782 197: ok 15783 197: ok 15784 197: ok 15785 197: ok 15786 197: ok 15787 197: ok 15788 197: ok 15789 197: ok 15790 197: ok 15791 197: ok 15792 197: ok 15793 197: ok 15794 197: ok 15795 197: ok 15796 197: ok 15797 197: ok 15798 197: ok 15799 197: ok 15800 197: ok 15801 197: ok 15802 197: ok 15803 197: ok 15804 197: ok 15805 197: ok 15806 197: ok 15807 197: ok 15808 197: ok 15809 197: ok 15810 197: ok 15811 197: ok 15812 197: ok 15813 197: ok 15814 197: ok 15815 197: ok 15816 197: ok 15817 197: ok 15818 197: ok 15819 197: ok 15820 197: ok 15821 197: ok 15822 197: ok 15823 197: ok 15824 197: ok 15825 197: ok 15826 197: ok 15827 197: ok 15828 197: ok 15829 197: ok 15830 197: ok 15831 197: ok 15832 197: ok 15833 197: ok 15834 197: ok 15835 197: ok 15836 197: ok 15837 197: ok 15838 197: ok 15839 197: ok 15840 197: ok 15841 197: ok 15842 197: ok 15843 197: ok 15844 197: ok 15845 197: ok 15846 197: ok 15847 197: ok 15848 197: ok 15849 197: ok 15850 197: ok 15851 197: ok 15852 197: ok 15853 197: ok 15854 197: ok 15855 197: ok 15856 197: ok 15857 197: ok 15858 197: ok 15859 197: ok 15860 197: ok 15861 197: ok 15862 197: ok 15863 197: ok 15864 197: ok 15865 197: ok 15866 197: ok 15867 197: ok 15868 197: ok 15869 197: ok 15870 197: ok 15871 197: ok 15872 197: ok 15873 197: ok 15874 197: ok 15875 197: ok 15876 197: ok 15877 197: ok 15878 197: ok 15879 197: ok 15880 197: ok 15881 197: ok 15882 197: ok 15883 197: ok 15884 197: ok 15885 197: ok 15886 197: ok 15887 197: ok 15888 197: ok 15889 197: ok 15890 197: ok 15891 197: ok 15892 197: ok 15893 197: ok 15894 197: ok 15895 197: ok 15896 197: ok 15897 197: ok 15898 197: ok 15899 197: ok 15900 197: ok 15901 197: ok 15902 197: ok 15903 197: ok 15904 197: ok 15905 197: ok 15906 197: ok 15907 197: ok 15908 197: ok 15909 197: ok 15910 197: ok 15911 197: ok 15912 197: ok 15913 197: ok 15914 197: ok 15915 197: ok 15916 197: ok 15917 197: ok 15918 197: ok 15919 197: ok 15920 197: ok 15921 197: ok 15922 197: ok 15923 197: ok 15924 197: ok 15925 197: ok 15926 197: ok 15927 197: ok 15928 197: ok 15929 197: ok 15930 197: ok 15931 197: ok 15932 197: ok 15933 197: ok 15934 197: ok 15935 197: ok 15936 197: ok 15937 197: ok 15938 197: ok 15939 197: ok 15940 197: ok 15941 197: ok 15942 197: ok 15943 197: ok 15944 197: ok 15945 197: ok 15946 197: ok 15947 197: ok 15948 197: ok 15949 197: ok 15950 197: ok 15951 197: ok 15952 197: ok 15953 197: ok 15954 197: ok 15955 197: ok 15956 197: ok 15957 197: ok 15958 197: ok 15959 197: ok 15960 197: ok 15961 197: ok 15962 197: ok 15963 197: ok 15964 197: ok 15965 197: ok 15966 197: ok 15967 197: ok 15968 197: ok 15969 197: ok 15970 197: ok 15971 197: ok 15972 197: ok 15973 197: ok 15974 197: ok 15975 197: ok 15976 197: ok 15977 197: ok 15978 197: ok 15979 197: ok 15980 197: ok 15981 197: ok 15982 197: ok 15983 197: ok 15984 197: ok 15985 197: ok 15986 197: ok 15987 197: ok 15988 197: ok 15989 197: ok 15990 197: ok 15991 197: ok 15992 197: ok 15993 197: ok 15994 197: ok 15995 197: ok 15996 197: ok 15997 197: ok 15998 197: ok 15999 197: ok 16000 197: # math: passed testEigenvectors 197: 1..16000 197: # math: all tests are successful 182/229 Test #200: test_pdbreadfile_2 ............... Passed 0.25 sec 205: ok 1966 # ring membership passed 205: ok 1967 # correct SSSR count 205: ok 1968 # ring membership passed 205: ok 1969 # correct SSSR count 205: ok 1970 # ring membership passed 205: ok 1971 # correct ring bond data 205: ok 1972 # correct ring bond data 205: ok 1973 # correct ring bond data 205: ok 1974 # correct ring bond data 205: ok 1975 # correct ring bond data 205: ok 1976 # correct ring bond data 205: ok 1977 # correct ring bond data 205: ok 1978 # correct ring bond data 205: ok 1979 # correct ring bond data 205: ok 1980 # correct ring bond data 205: ok 1981 # correct ring bond data 205: ok 1982 # correct ring bond data 205: ok 1983 # correct ring bond data 205: ok 1984 # correct ring bond data 205: ok 1985 # correct ring bond data 205: ok 1986 # correct ring bond data 205: ok 1987 # correct ring bond data 205: ok 1988 # correct ring bond data 205: ok 1989 # correct ring bond data 205: ok 1990 # SSSR size matches reference 205: ok 1991 # correct SSSR count 205: ok 1992 # ring membership passed 205: ok 1993 # correct SSSR count 205: ok 1994 # ring membership passed 205: ok 1995 # correct SSSR count 205: ok 1996 # ring membership passed 205: ok 1997 # correct SSSR count 205: ok 1998 # ring membership passed 205: ok 1999 # correct SSSR count 205: ok 2000 # ring membership passed 205: ok 2001 # correct SSSR count 205: ok 2002 # ring membership passed 205: ok 2003 # correct SSSR count 205: ok 2004 # ring membership passed 205: ok 2005 # correct SSSR count 205: ok 2006 # ring membership passed 205: ok 2007 # correct SSSR count 205: ok 2008 # ring membership passed 205: ok 2009 # correct SSSR count 205: ok 2010 # ring membership passed 205: ok 2011 # correct SSSR count 205: ok 2012 # ring membership passed 205: ok 2013 # correct SSSR count 205: ok 2014 # ring membership passed 205: ok 2015 # correct SSSR count 205: ok 2016 # ring membership passed 205: ok 2017 # correct SSSR count 205: ok 2018 # ring membership passed 205: ok 2019 # correct SSSR count 205: ok 2020 # ring membership passed 205: ok 2021 # correct SSSR count 205: ok 2022 # ring membership passed 205: ok 2023 # correct SSSR count 205: ok 2024 # ring membership passed 205: ok 2025 # correct SSSR count 205: ok 2026 # ring membership passed 205: ok 2027 # correct ring bond data 205: ok 2028 # correct ring bond data 205: ok 2029 # correct ring bond data 205: ok 2030 # correct ring bond data 205: ok 2031 # correct ring bond data 205: ok 2032 # correct ring bond data 205: ok 2033 # correct ring bond data 205: ok 2034 # correct ring bond data 205: ok 2035 # correct ring bond data 205: ok 2036 # correct ring bond data 205: ok 2037 # correct ring bond data 205: ok 2038 # correct ring bond data 205: ok 2039 # correct ring bond data 205: ok 2040 # correct ring bond data 205: ok 2041 # correct ring bond data 205: ok 2042 # correct ring bond data 205: ok 2043 # correct ring bond data 205: ok 2044 # correct ring bond data 205: ok 2045 # correct ring bond data 205: ok 2046 # SSSR size matches reference 205: ok 2047 # correct SSSR count 205: ok 2048 # ring membership passed 205: ok 2049 # correct SSSR count 205: ok 2050 # ring membership passed 205: ok 2051 # correct SSSR count 205: ok 2052 # ring membership passed 205: ok 2053 # correct SSSR count 205: ok 2054 # ring membership passed 205: ok 2055 # correct SSSR count 205: ok 2056 # ring membership passed 205: ok 2057 # correct SSSR count 205: ok 2058 # ring membership passed 205: ok 2059 # correct SSSR count 205: ok 2060 # ring membership passed 205: ok 2061 # correct SSSR count 205: ok 2062 # ring membership passed 205: ok 2063 # correct SSSR count 205: ok 2064 # ring membership passed 205: ok 2065 # correct SSSR count 205: ok 2066 # ring membership passed 205: ok 2067 # correct SSSR count 205: ok 2068 # ring membership passed 205: ok 2069 # correct SSSR count 205: ok 2070 # ring membership passed 205: ok 2071 # correct SSSR count 205: ok 2072 # ring membership passed 205: ok 2073 # correct SSSR count 205: ok 2074 # ring membership passed 205: ok 2075 # correct SSSR count 205: ok 2076 # ring membership passed 205: ok 2077 # correct SSSR count 205: ok 2078 # ring membership passed 205: ok 2079 # correct SSSR count 205: ok 2080 # ring membership passed 205: ok 2081 # correct ring bond data 205: ok 2082 # correct ring bond data 205: ok 2083 # correct ring bond data 205: ok 2084 # correct ring bond data 205: ok 2085 # correct ring bond data 205: ok 2086 # correct ring bond data 205: ok 2087 # correct ring bond data 205: ok 2088 # correct ring bond data 205: ok 2089 # correct ring bond data 205: ok 2090 # correct ring bond data 205: ok 2091 # correct ring bond data 205: ok 2092 # correct ring bond data 205: ok 2093 # correct ring bond data 205: ok 2094 # correct ring bond data 205: ok 2095 # correct ring bond data 205: ok 2096 # correct ring bond data 205: ok 2097 # correct ring bond data 205: ok 2098 # correct ring bond data 205: ok 2099 # correct ring bond data 205: ok 2100 # correct ring bond data 205: ok 2101 # correct ring bond data 205: ok 2102 # correct ring bond data 205: ok 2103 # correct ring bond data 205: ok 2104 # correct ring bond data 205: ok 2105 # correct ring bond data 205: ok 2106 # correct ring bond data 205: ok 2107 # correct ring bond data 205: ok 2108 # SSSR size matches reference 205: ok 2109 # correct SSSR count 205: ok 2110 # ring membership passed 205: ok 2111 # correct SSSR count 205: ok 2112 # ring membership passed 205: ok 2113 # correct SSSR count 205: ok 2114 # ring membership passed 205: ok 2115 # correct SSSR count 205: ok 2116 # ring membership passed 205: ok 2117 # correct SSSR count 205: ok 2118 # ring membership passed 205: ok 2119 # correct SSSR count 205: ok 2120 # ring membership passed 205: ok 2121 # correct SSSR count 205: ok 2122 # ring membership passed 205: ok 2123 # correct SSSR count 205: ok 2124 # ring membership passed 205: ok 2125 # correct SSSR count 205: ok 2126 # ring membership passed 205: ok 2127 # correct SSSR count 205: ok 2128 # ring membership passed 205: ok 2129 # correct SSSR count 205: ok 2130 # ring membership passed 205: ok 2131 # correct SSSR count 205: ok 2132 # ring membership passed 205: ok 2133 # correct SSSR count 205: ok 2134 # ring membership passed 205: ok 2135 # correct SSSR count 205: ok 2136 # ring membership passed 205: ok 2137 # correct SSSR count 205: ok 2138 # ring membership passed 205: ok 2139 # correct SSSR count 205: ok 2140 # ring membership passed 205: ok 2141 # correct SSSR count 205: ok 2142 # ring membership passed 205: ok 2143 # correct SSSR count 205: ok 2144 # ring membership passed 205: ok 2145 # correct SSSR count 205: ok 2146 # ring membership passed 205: ok 2147 # correct SSSR count 205: ok 2148 # ring membership passed 205: ok 2149 # correct SSSR count 205: ok 2150 # ring membership passed 205: ok 2151 # correct SSSR count 205: ok 2152 # ring membership passed 205: ok 2153 # correct SSSR count 205: ok 2154 # ring membership passed 205: ok 2155 # correct SSSR count 205: ok 2156 # ring membership passed 205: ok 2157 # correct SSSR count 205: ok 2158 # ring membership passed 205: ok 2159 # correct SSSR count 205: ok 2160 # ring membership passed 205: ok 2161 # correct ring bond data 205: ok 2162 # correct ring bond data 205: ok 2163 # correct ring bond data 205: ok 2164 # correct ring bond data 205: ok 2165 # correct ring bond data 205: ok 2166 # correct ring bond data 205: ok 2167 # correct ring bond data 205: ok 2168 # correct ring bond data 205: ok 2169 # correct ring bond data 205: ok 2170 # correct ring bond data 205: ok 2171 # correct ring bond data 205: ok 2172 # correct ring bond data 205: ok 2173 # correct ring bond data 205: ok 2174 # correct ring bond data 205: ok 2175 # correct ring bond data 205: ok 2176 # correct ring bond data 205: ok 2177 # correct ring bond data 205: ok 2178 # correct ring bond data 205: ok 2179 # correct ring bond data 205: ok 2180 # correct ring bond data 205: ok 2181 # SSSR size matches reference 205: ok 2182 # correct SSSR count 205: ok 2183 # ring membership passed 205: ok 2184 # correct SSSR count 205: ok 2185 # ring membership passed 205: ok 2186 # correct SSSR count 205: ok 2187 # ring membership passed 205: ok 2188 # correct SSSR count 205: ok 2189 # ring membership passed 205: ok 2190 # correct SSSR count 205: ok 2191 # ring membership passed 205: ok 2192 # correct SSSR count 205: ok 2193 # ring membership passed 205: ok 2194 # correct SSSR count 205: ok 2195 # ring membership passed 205: ok 2196 # correct SSSR count 205: ok 2197 # ring membership passed 205: ok 2198 # correct SSSR count 205: ok 2199 # ring membership passed 205: ok 2200 # correct SSSR count 205: ok 2201 # ring membership passed 205: ok 2202 # correct SSSR count 205: ok 2203 # ring membership passed 205: ok 2204 # correct SSSR count 205: ok 2205 # ring membership passed 205: ok 2206 # correct SSSR count 205: ok 2207 # ring membership passed 205: ok 2208 # correct SSSR count 205: ok 2209 # ring membership passed 205: ok 2210 # correct SSSR count 205: ok 2211 # ring membership passed 205: ok 2212 # correct SSSR count 205: ok 2213 # ring membership passed 205: ok 2214 # correct SSSR count 205: ok 2215 # ring membership passed 205: ok 2216 # correct SSSR count 205: ok 2217 # ring membership passed 205: ok 2218 # correct SSSR count 205: ok 2219 # ring membership passed 205: ok 2220 # correct ring bond data 205: ok 2221 # correct ring bond data 205: ok 2222 # correct ring bond data 205: ok 2223 # correct ring bond data 205: ok 2224 # correct ring bond data 205: ok 2225 # correct ring bond data 205: ok 2226 # correct ring bond data 205: ok 2227 # correct ring bond data 205: ok 2228 # correct ring bond data 205: ok 2229 # correct ring bond data 205: ok 2230 # correct ring bond data 205: ok 2231 # correct ring bond data 205: ok 2232 # correct ring bond data 205: ok 2233 # correct ring bond data 205: ok 2234 # correct ring bond data 205: ok 2235 # correct ring bond data 205: ok 2236 # correct ring bond data 205: ok 2237 # correct ring bond data 205: ok 2238 # correct ring bond data 205: ok 2239 # correct ring bond data 205: ok 2240 # SSSR size matches reference 205: ok 2241 # correct SSSR count 205: ok 2242 # ring membership passed 205: ok 2243 # correct SSSR count 205: ok 2244 # ring membership passed 205: ok 2245 # correct SSSR count 205: ok 2246 # ring membership passed 205: ok 2247 # correct SSSR count 205: ok 2248 # ring membership passed 205: ok 2249 # correct SSSR count 205: ok 2250 # ring membership passed 205: ok 2251 # correct SSSR count 205: ok 2252 # ring membership passed 205: ok 2253 # correct SSSR count 205: ok 2254 # ring membership passed 205: ok 2255 # correct SSSR count 205: ok 2256 # ring membership passed 205: ok 2257 # correct SSSR count 205: ok 2258 # ring membership passed 205: ok 2259 # correct SSSR count 205: ok 2260 # ring membership passed 205: ok 2261 # correct SSSR count 205: ok 2262 # ring membership passed 205: ok 2263 # correct SSSR count 205: ok 2264 # ring membership passed 205: ok 2265 # correct SSSR count 205: ok 2266 # ring membership passed 205: ok 2267 # correct SSSR count 205: ok 2268 # ring membership passed 205: ok 2269 # correct SSSR count 205: ok 2270 # ring membership passed 205: ok 2271 # correct SSSR count 205: ok 2272 # ring membership passed 205: ok 2273 # correct SSSR count 205: ok 2274 # ring membership passed 205: ok 2275 # correct SSSR count 205: ok 2276 # ring membership passed 205: ok 2277 # correct SSSR count 205: ok 2278 # ring membership passed 205: ok 2279 # correct ring bond data 205: ok 2280 # correct ring bond data 205: ok 2281 # correct ring bond data 205: ok 2282 # correct ring bond data 205: ok 2283 # correct ring bond data 205: ok 2284 # correct ring bond data 205: ok 2285 # correct ring bond data 205: ok 2286 # correct ring bond data 205: ok 2287 # correct ring bond data 205: ok 2288 # correct ring bond data 205: ok 2289 # correct ring bond data 205: ok 2290 # correct ring bond data 205: ok 2291 # correct ring bond data 205: ok 2292 # correct ring bond data 205: ok 2293 # correct ring bond data 205: ok 2294 # correct ring bond data 205: ok 2295 # correct ring bond data 205: ok 2296 # correct ring bond data 205: ok 2297 # correct ring bond data 205: ok 2298 # SSSR size matches reference 205: ok 2299 # correct SSSR count 205: ok 2300 # ring membership passed 205: ok 2301 # correct SSSR count 205: ok 2302 # ring membership passed 205: ok 2303 # correct SSSR count 205: ok 2304 # ring membership passed 205: ok 2305 # correct SSSR count 205: ok 2306 # ring membership passed 205: ok 2307 # correct SSSR count 205: ok 2308 # ring membership passed 205: ok 2309 # correct SSSR count 205: ok 2310 # ring membership passed 205: ok 2311 # correct SSSR count 205: ok 2312 # ring membership passed 205: ok 2313 # correct SSSR count 205: ok 2314 # ring membership passed 205: ok 2315 # correct SSSR count 205: ok 2316 # ring membership passed 205: ok 2317 # correct SSSR count 205: ok 2318 # ring membership passed 205: ok 2319 # correct SSSR count 205: ok 2320 # ring membership passed 205: ok 2321 # correct SSSR count 205: ok 2322 # ring membership passed 205: ok 2323 # correct SSSR count 205: ok 2324 # ring membership passed 205: ok 2325 # correct SSSR count 205: ok 2326 # ring membership passed 205: ok 2327 # correct SSSR count 205: ok 2328 # ring membership passed 205: ok 2329 # correct SSSR count 205: ok 2330 # ring membership passed 205: ok 2331 # correct SSSR count 205: ok 2332 # ring membership passed 205: ok 2333 # correct SSSR count 205: ok 2334 # ring membership passed 205: ok 2335 # correct ring bond data 205: ok 2336 # correct ring bond data 205: ok 2337 # correct ring bond data 205: ok 2338 # correct ring bond data 205: ok 2339 # correct ring bond data 205: ok 2340 # correct ring bond data 205: ok 2341 # correct ring bond data 205: ok 2342 # correct ring bond data 205: ok 2343 # correct ring bond data 205: ok 2344 # correct ring bond data 205: ok 2345 # correct ring bond data 205: ok 2346 # correct ring bond data 205: ok 2347 # correct ring bond data 205: ok 2348 # correct ring bond data 205: ok 2349 # correct ring bond data 205: ok 2350 # correct ring bond data 205: ok 2351 # SSSR size matches reference 205: ok 2352 # correct SSSR count 205: ok 2353 # ring membership passed 205: ok 2354 # correct SSSR count 205: ok 2355 # ring membership passed 205: ok 2356 # correct SSSR count 205: ok 2357 # ring membership passed 205: ok 2358 # correct SSSR count 205: ok 2359 # ring membership passed 205: ok 2360 # correct SSSR count 205: ok 2361 # ring membership passed 205: ok 2362 # correct SSSR count 205: ok 2363 # ring membership passed 205: ok 2364 # correct SSSR count 205: ok 2365 # ring membership passed 205: ok 2366 # correct SSSR count 205: ok 2367 # ring membership passed 205: ok 2368 # correct SSSR count 205: ok 2369 # ring membership passed 205: ok 2370 # correct SSSR count 205: ok 2371 # ring membership passed 205: ok 2372 # correct SSSR count 205: ok 2373 # ring membership passed 205: ok 2374 # correct SSSR count 205: ok 2375 # ring membership passed 205: ok 2376 # correct SSSR count 205: ok 2377 # ring membership passed 205: ok 2378 # correct SSSR count 205: ok 2379 # ring membership passed 205: ok 2380 # correct SSSR count 205: ok 2381 # ring membership passed 205: ok 2382 # correct ring bond data 205: ok 2383 # correct ring bond data 205: ok 2384 # correct ring bond data 205: ok 2385 # correct ring bond data 205: ok 2386 # correct ring bond data 205: ok 2387 # correct ring bond data 205: ok 2388 # correct ring bond data 205: ok 2389 # correct ring bond data 205: ok 2390 # correct ring bond data 205: ok 2391 # correct ring bond data 205: ok 2392 # correct ring bond data 205: ok 2393 # correct ring bond data 205: ok 2394 # correct ring bond data 205: ok 2395 # correct ring bond data 205: ok 2396 # correct ring bond data 205: ok 2397 # correct ring bond data 205: ok 2398 # SSSR size matches reference 205: ok 2399 # correct SSSR count 205: ok 2400 # ring membership passed 205: ok 2401 # correct SSSR count 205: ok 2402 # ring membership passed 205: ok 2403 # correct SSSR count 205: ok 2404 # ring membership passed 205: ok 2405 # correct SSSR count 205: ok 2406 # ring membership passed 205: ok 2407 # correct SSSR count 205: ok 2408 # ring membership passed 205: ok 2409 # correct SSSR count 205: ok 2410 # ring membership passed 205: ok 2411 # correct SSSR count 205: ok 2412 # ring membership passed 205: ok 2413 # correct SSSR count 205: ok 2414 # ring membership passed 205: ok 2415 # correct SSSR count 205: ok 2416 # ring membership passed 205: ok 2417 # correct SSSR count 205: ok 2418 # ring membership passed 205: ok 2419 # correct SSSR count 205: ok 2420 # ring membership passed 205: ok 2421 # correct SSSR count 205: ok 2422 # ring membership passed 205: ok 2423 # correct SSSR count 205: ok 2424 # ring membership passed 205: ok 2425 # correct SSSR count 205: ok 2426 # ring membership passed 205: ok 2427 # correct SSSR count 205: ok 2428 # ring membership passed 205: ok 2429 # correct ring bond data 205: ok 2430 # correct ring bond data 205: ok 2431 # correct ring bond data 205: ok 2432 # correct ring bond data 205: ok 2433 # correct ring bond data 205: ok 2434 # correct ring bond data 205: ok 2435 # correct ring bond data 205: ok 2436 # correct ring bond data 205: ok 2437 # correct ring bond data 205: ok 2438 # correct ring bond data 205: ok 2439 # correct ring bond data 205: ok 2440 # correct ring bond data 205: ok 2441 # correct ring bond data 205: ok 2442 # correct ring bond data 205: ok 2443 # correct ring bond data 205: ok 2444 # correct ring bond data 205: ok 2445 # correct ring bond data 205: ok 2446 # correct ring bond data 205: ok 2447 # correct ring bond data 205: ok 2448 # SSSR size matches reference 205: ok 2449 # correct SSSR count 205: ok 2450 # ring membership passed 205: ok 2451 # correct SSSR count 205: ok 2452 # ring membership passed 205: ok 2453 # correct SSSR count 205: ok 2454 # ring membership passed 205: ok 2455 # correct SSSR count 205: ok 2456 # ring membership passed 205: ok 2457 # correct SSSR count 205: ok 2458 # ring membership passed 205: ok 2459 # correct SSSR count 205: ok 2460 # ring membership passed 205: ok 2461 # correct SSSR count 205: ok 2462 # ring membership passed 205: ok 2463 # correct SSSR count 205: ok 2464 # ring membership passed 205: ok 2465 # correct SSSR count 205: ok 2466 # ring membership passed 205: ok 2467 # correct SSSR count 205: ok 2468 # ring membership passed 205: ok 2469 # correct SSSR count 205: ok 2470 # ring membership passed 205: ok 2471 # correct SSSR count 205: ok 2472 # ring membership passed 205: ok 2473 # correct SSSR count 205: ok 2474 # ring membership passed 205: ok 2475 # correct SSSR count 205: ok 2476 # ring membership passed 205: ok 2477 # correct SSSR count 205: ok 2478 # ring membership passed 205: ok 2479 # correct SSSR count 205: ok 2480 # ring membership passed 205: ok 2481 # correct SSSR count 205: ok 2482 # ring membership passed 205: ok 2483 # correct SSSR count 205: ok 2484 # ring membership passed 205: ok 2485 # correct ring bond data 205: ok 2486 # correct ring bond data 205: ok 2487 # correct ring bond data 205: ok 2488 # correct ring bond data 205: ok 2489 # correct ring bond data 205: ok 2490 # correct ring bond data 205: ok 2491 # correct ring bond data 205: ok 2492 # correct ring bond data 205: ok 2493 # correct ring bond data 205: ok 2494 # correct ring bond data 205: ok 2495 # correct ring bond data 205: ok 2496 # correct ring bond data 205: ok 2497 # correct ring bond data 205: ok 2498 # correct ring bond data 205: ok 2499 # correct ring bond data 205: ok 2500 # correct ring bond data 205: ok 2501 # correct ring bond data 205: ok 2502 # correct ring bond data 205: ok 2503 # correct ring bond data 205: ok 2504 # correct ring bond data 205: ok 2505 # SSSR size matches reference 205: ok 2506 # correct SSSR count 205: ok 2507 # ring membership passed 205: ok 2508 # correct SSSR count 205: ok 2509 # ring membership passed 205: ok 2510 # correct SSSR count 205: ok 2511 # ring membership passed 205: ok 2512 # correct SSSR count 205: ok 2513 # ring membership passed 205: ok 2514 # correct SSSR count 205: ok 2515 # ring membership passed 205: ok 2516 # correct SSSR count 205: ok 2517 # ring membership passed 205: ok 2518 # correct SSSR count 205: ok 2519 # ring membership passed 205: ok 2520 # correct SSSR count 205: ok 2521 # ring membership passed 205: ok 2522 # correct SSSR count 205: ok 2523 # ring membership passed 205: ok 2524 # correct SSSR count 205: ok 2525 # ring membership passed 205: ok 2526 # correct SSSR count 205: ok 2527 # ring membership passed 205: ok 2528 # correct SSSR count 205: ok 2529 # ring membership passed 205: ok 2530 # correct SSSR count 205: ok 2531 # ring membership passed 205: ok 2532 # correct SSSR count 205: ok 2533 # ring membership passed 205: ok 2534 # correct SSSR count 205: ok 2535 # ring membership passed 205: ok 2536 # correct SSSR count 205: ok 2537 # ring membership passed 205: ok 2538 # correct SSSR count 205: ok 2539 # ring membership passed 205: ok 2540 # correct SSSR count 205: ok 2541 # ring membership passed 205: ok 2542 # correct SSSR count 205: ok 2543 # ring membership passed 205: ok 2544 # correct SSSR count 205: ok 2545 # ring membership passed 205: ok 2546 # correct ring bond data 205: ok 2547 # correct ring bond data 205: ok 2548 # correct ring bond data 205: ok 2549 # correct ring bond data 205: ok 2550 # correct ring bond data 205: ok 2551 # correct ring bond data 205: ok 2552 # correct ring bond data 205: ok 2553 # correct ring bond data 205: ok 2554 # correct ring bond data 205: ok 2555 # correct ring bond data 205: ok 2556 # correct ring bond data 205: ok 2557 # correct ring bond data 205: ok 2558 # correct ring bond data 205: ok 2559 # correct ring bond data 205: ok 2560 # correct ring bond data 205: ok 2561 # SSSR size matches reference 205: ok 2562 # correct SSSR count 205: ok 2563 # ring membership passed 205: ok 2564 # correct SSSR count 205: ok 2565 # ring membership passed 205: ok 2566 # correct SSSR count 205: ok 2567 # ring membership passed 205: ok 2568 # correct SSSR count 205: ok 2569 # ring membership passed 205: ok 2570 # correct SSSR count 205: ok 2571 # ring membership passed 205: ok 2572 # correct SSSR count 205: ok 2573 # ring membership passed 205: ok 2574 # correct SSSR count 205: ok 2575 # ring membership passed 205: ok 2576 # correct SSSR count 205: ok 2577 # ring membership passed 205: ok 2578 # correct SSSR count 205: ok 2579 # ring membership passed 205: ok 2580 # correct SSSR count 205: ok 2581 # ring membership passed 205: ok 2582 # correct SSSR count 205: ok 2583 # ring membership passed 205: ok 2584 # correct SSSR count 205: ok 2585 # ring membership passed 205: ok 2586 # correct SSSR count 205: ok 2587 # ring membership passed 205: ok 2588 # correct SSSR count 205: ok 2589 # ring membership passed 205: ok 2590 # correct ring bond data 205: ok 2591 # correct ring bond data 205: ok 2592 # correct ring bond data 205: ok 2593 # correct ring bond data 205: ok 2594 # correct ring bond data 205: ok 2595 # correct ring bond data 205: ok 2596 # correct ring bond data 205: ok 2597 # correct ring bond data 205: ok 2598 # correct ring bond data 205: ok 2599 # correct ring bond data 205: ok 2600 # correct ring bond data 205: ok 2601 # correct ring bond data 205: ok 2602 # correct ring bond data 205: ok 2603 # correct ring bond data 205: ok 2604 # correct ring bond data 205: ok 2605 # correct ring bond data 205: ok 2606 # correct ring bond data 205: ok 2607 # correct ring bond data 205: ok 2608 # correct ring bond data 205: ok 2609 # correct ring bond data 205: ok 2610 # correct ring bond data 205: ok 2611 # correct ring bond data 205: ok 2612 # SSSR size matches reference 205: ok 2613 # correct SSSR count 205: ok 2614 # ring membership passed 205: ok 2615 # correct SSSR count 205: ok 2616 # ring membership passed 205: ok 2617 # correct SSSR count 205: ok 2618 # ring membership passed 205: ok 2619 # correct SSSR count 205: ok 2620 # ring membership passed 205: ok 2621 # correct SSSR count 205: ok 2622 # ring membership passed 205: ok 2623 # correct SSSR count 205: ok 2624 # ring membership passed 205: ok 2625 # correct SSSR count 205: ok 2626 # ring membership passed 205: ok 2627 # correct SSSR count 205: ok 2628 # ring membership passed 205: ok 2629 # correct SSSR count 205: ok 2630 # ring membership passed 205: ok 2631 # correct SSSR count 205: ok 2632 # ring membership passed 205: ok 2633 # correct SSSR count 205: ok 2634 # ring membership passed 205: ok 2635 # correct SSSR count 205: ok 2636 # ring membership passed 205: ok 2637 # correct SSSR count 205: ok 2638 # ring membership passed 205: ok 2639 # correct SSSR count 205: ok 2640 # ring membership passed 205: ok 2641 # correct SSSR count 205: ok 2642 # ring membership passed 205: ok 2643 # correct SSSR count 205: ok 2644 # ring membership passed 205: ok 2645 # correct SSSR count 205: ok 2646 # ring membership passed 205: ok 2647 # correct SSSR count 205: ok 2648 # ring membership passed 205: ok 2649 # correct SSSR count 205: ok 2650 # ring membership passed 205: ok 2651 # correct SSSR count 205: ok 2652 # ring membership passed 205: ok 2653 # correct ring bond data 205: ok 2654 # correct ring bond data 205: ok 2655 # correct ring bond data 205: ok 2656 # correct ring bond data 205: ok 2657 # correct ring bond data 205: ok 2658 # correct ring bond data 205: ok 2659 # correct ring bond data 205: ok 2660 # correct ring bond data 205: ok 2661 # correct ring bond data 205: ok 2662 # correct ring bond data 205: ok 2663 # correct ring bond data 205: ok 2664 # correct ring bond data 205: ok 2665 # correct ring bond data 205: ok 2666 # correct ring bond data 205: ok 2667 # correct ring bond data 205: ok 2668 # correct ring bond data 205: ok 2669 # correct ring bond data 205: ok 2670 # correct ring bond data 205: ok 2671 # correct ring bond data 205: ok 2672 # correct ring bond data 205: ok 2673 # correct ring bond data 205: ok 2674 # correct ring bond data 205: ok 2675 # SSSR size matches reference 205: ok 2676 # correct SSSR count 205: ok 2677 # ring membership passed 205: ok 2678 # correct SSSR count 205: ok 2679 # ring membership passed 205: ok 2680 # correct SSSR count 205: ok 2681 # ring membership passed 205: ok 2682 # correct SSSR count 205: ok 2683 # ring membership passed 205: ok 2684 # correct SSSR count 205: ok 2685 # ring membership passed 205: ok 2686 # correct SSSR count 205: ok 2687 # ring membership passed 205: ok 2688 # correct SSSR count 205: ok 2689 # ring membership passed 205: ok 2690 # correct SSSR count 205: ok 2691 # ring membership passed 205: ok 2692 # correct SSSR count 205: ok 2693 # ring membership passed 205: ok 2694 # correct SSSR count 205: ok 2695 # ring membership passed 205: ok 2696 # correct SSSR count 205: ok 2697 # ring membership passed 205: ok 2698 # correct SSSR count 205: ok 2699 # ring membership passed 205: ok 2700 # correct SSSR count 205: ok 2701 # ring membership passed 205: ok 2702 # correct SSSR count 205: ok 2703 # ring membership passed 205: ok 2704 # correct SSSR count 205: ok 2705 # ring membership passed 205: ok 2706 # correct SSSR count 205: ok 2707 # ring membership passed 205: ok 2708 # correct SSSR count 205: ok 2709 # ring membership passed 205: ok 2710 # correct SSSR count 205: ok 2711 # ring membership passed 205: ok 2712 # correct SSSR count 205: ok 2713 # ring membership passed 205: ok 2714 # correct SSSR count 205: ok 2715 # ring membership passed 205: ok 2716 # correct ring bond data 205: ok 2717 # correct ring bond data 205: ok 2718 # correct ring bond data 205: ok 2719 # correct ring bond data 205: ok 2720 # correct ring bond data 205: ok 2721 # correct ring bond data 205: ok 2722 # correct ring bond data 205: ok 2723 # correct ring bond data 205: ok 2724 # correct ring bond data 205: ok 2725 # correct ring bond data 205: ok 2726 # correct ring bond data 205: ok 2727 # correct ring bond data 205: ok 2728 # correct ring bond data 205: ok 2729 # correct ring bond data 205: ok 2730 # correct ring bond data 205: ok 2731 # correct ring bond data 205: ok 2732 # SSSR size matches reference 205: ok 2733 # correct SSSR count 205: ok 2734 # ring membership passed 205: ok 2735 # correct SSSR count 205: ok 2736 # ring membership passed 205: ok 2737 # correct SSSR count 205: ok 2738 # ring membership passed 205: ok 2739 # correct SSSR count 205: ok 2740 # ring membership passed 205: ok 2741 # correct SSSR count 205: ok 2742 # ring membership passed 205: ok 2743 # correct SSSR count 205: ok 2744 # ring membership passed 205: ok 2745 # correct SSSR count 205: ok 2746 # ring membership passed 205: ok 2747 # correct SSSR count 205: ok 2748 # ring membership passed 205: ok 2749 # correct SSSR count 205: ok 2750 # ring membership passed 205: ok 2751 # correct SSSR count 205: ok 2752 # ring membership passed 205: ok 2753 # correct SSSR count 205: ok 2754 # ring membership passed 205: ok 2755 # correct SSSR count 205: ok 2756 # ring membership passed 205: ok 2757 # correct SSSR count 205: ok 2758 # ring membership passed 205: ok 2759 # correct SSSR count 205: ok 2760 # ring membership passed 205: ok 2761 # correct SSSR count 205: ok 2762 # ring membership passed 205: ok 2763 # correct ring bond data 205: ok 2764 # correct ring bond data 205: ok 2765 # correct ring bond data 205: ok 2766 # correct ring bond data 205: ok 2767 # correct ring bond data 205: ok 2768 # correct ring bond data 205: ok 2769 # correct ring bond data 205: ok 2770 # correct ring bond data 205: ok 2771 # correct ring bond data 205: ok 2772 # correct ring bond data 205: ok 2773 # correct ring bond data 205: ok 2774 # correct ring bond data 205: ok 2775 # correct ring bond data 205: ok 2776 # correct ring bond data 205: ok 2777 # correct ring bond data 205: ok 2778 # correct ring bond data 205: ok 2779 # correct ring bond data 205: ok 2780 # correct ring bond data 205: ok 2781 # correct ring bond data 205: ok 2782 # correct ring bond data 205: ok 2783 # SSSR size matches reference 205: ok 2784 # correct SSSR count 205: ok 2785 # ring membership passed 205: ok 2786 # correct SSSR count 205: ok 2787 # ring membership passed 205: ok 2788 # correct SSSR count 205: ok 2789 # ring membership passed 205: ok 2790 # correct SSSR count 205: ok 2791 # ring membership passed 205: ok 2792 # correct SSSR count 205: ok 2793 # ring membership passed 205: ok 2794 # correct SSSR count 205: ok 2795 # ring membership passed 205: ok 2796 # correct SSSR count 205: ok 2797 # ring membership passed 205: ok 2798 # correct SSSR count 205: ok 2799 # ring membership passed 205: ok 2800 # correct SSSR count 205: ok 2801 # ring membership passed 205: ok 2802 # correct SSSR count 205: ok 2803 # ring membership passed 205: ok 2804 # correct SSSR count 205: ok 2805 # ring membership passed 205: ok 2806 # correct SSSR count 205: ok 2807 # ring membership passed 205: ok 2808 # correct SSSR count 205: ok 2809 # ring membership passed 205: ok 2810 # correct SSSR count 205: ok 2811 # ring membership passed 205: ok 2812 # correct SSSR count 205: ok 2813 # ring membership passed 205: ok 2814 # correct SSSR count 205: ok 2815 # ring membership passed 205: ok 2816 # correct SSSR count 205: ok 2817 # ring membership passed 205: ok 2818 # correct SSSR count 205: ok 2819 # ring membership passed 205: ok 2820 # correct SSSR count 205: ok 2821 # ring membership passed 205: ok 2822 # correct SSSR count 205: ok 2823 # ring membership passed 205: ok 2824 # correct ring bond data 205: ok 2825 # correct ring bond data 205: ok 2826 # correct ring bond data 205: ok 2827 # correct ring bond data 205: ok 2828 # correct ring bond data 205: ok 2829 # correct ring bond data 205: ok 2830 # correct ring bond data 205: ok 2831 # correct ring bond data 205: ok 2832 # correct ring bond data 205: ok 2833 # correct ring bond data 205: ok 2834 # correct ring bond data 205: ok 2835 # correct ring bond data 205: ok 2836 # correct ring bond data 205: ok 2837 # correct ring bond data 205: ok 2838 # correct ring bond data 205: ok 2839 # correct ring bond data 205: ok 2840 # correct ring bond data 205: ok 2841 # correct ring bond data 205: ok 2842 # correct ring bond data 205: ok 2843 # correct ring bond data 205: ok 2844 # correct ring bond data 205: ok 2845 # correct ring bond data 205: ok 2846 # correct ring bond data 205: ok 2847 # correct ring bond data 205: ok 2848 # SSSR size matches reference 205: ok 2849 # correct SSSR count 205: ok 2850 # ring membership passed 205: ok 2851 # correct SSSR count 205: ok 2852 # ring membership passed 205: ok 2853 # correct SSSR count 205: ok 2854 # ring membership passed 205: ok 2855 # correct SSSR count 205: ok 2856 # ring membership passed 205: ok 2857 # correct SSSR count 205: ok 2858 # ring membership passed 205: ok 2859 # correct SSSR count 205: ok 2860 # ring membership passed 205: ok 2861 # correct SSSR count 205: ok 2862 # ring membership passed 205: ok 2863 # correct SSSR count 205: ok 2864 # ring membership passed 205: ok 2865 # correct SSSR count 205: ok 2866 # ring membership passed 205: ok 2867 # correct SSSR count 205: ok 2868 # ring membership passed 205: ok 2869 # correct SSSR count 205: ok 2870 # ring membership passed 205: ok 2871 # correct SSSR count 205: ok 2872 # ring membership passed 205: ok 2873 # correct SSSR count 205: ok 2874 # ring membership passed 205: ok 2875 # correct SSSR count 205: ok 2876 # ring membership passed 205: ok 2877 # correct SSSR count 205: ok 2878 # ring membership passed 205: ok 2879 # correct SSSR count 205: ok 2880 # ring membership passed 205: ok 2881 # correct SSSR count 205: ok 2882 # ring membership passed 205: ok 2883 # correct SSSR count 205: ok 2884 # ring membership passed 205: ok 2885 # correct SSSR count 205: ok 2886 # ring membership passed 205: ok 2887 # correct SSSR count 205: ok 2888 # ring membership passed 205: ok 2889 # correct SSSR count 205: ok 2890 # ring membership passed 205: ok 2891 # correct ring bond data 205: ok 2892 # correct ring bond data 205: ok 2893 # correct ring bond data 205: ok 2894 # correct ring bond data 205: ok 2895 # correct ring bond data 205: ok 2896 # correct ring bond data 205: ok 2897 # correct ring bond data 205: ok 2898 # correct ring bond data 205: ok 2899 # correct ring bond data 205: ok 2900 # correct ring bond data 205: ok 2901 # correct ring bond data 205: ok 2902 # correct ring bond data 205: ok 2903 # correct ring bond data 205: ok 2904 # correct ring bond data 205: ok 2905 # correct ring bond data 205: ok 2906 # correct ring bond data 205: ok 2907 # correct ring bond data 205: ok 2908 # correct ring bond data 205: ok 2909 # correct ring bond data 205: ok 2910 # correct ring bond data 205: ok 2911 # correct ring bond data 205: ok 2912 # correct ring bond data 205: ok 2913 # correct ring bond data 205: ok 2914 # correct ring bond data 205: ok 2915 # correct ring bond data 205: ok 2916 # correct ring bond data 205: ok 2917 # correct ring bond data 205: ok 2918 # correct ring bond data 205: ok 2919 # correct ring bond data 205: ok 2920 # correct ring bond data 205: ok 2921 # correct ring bond data 205: ok 2922 # SSSR size matches reference 205: ok 2923 # correct SSSR count 205: ok 2924 # ring membership passed 205: ok 2925 # correct SSSR count 205: ok 2926 # ring membership passed 205: ok 2927 # correct SSSR count 205: ok 2928 # ring membership passed 205: ok 2929 # correct SSSR count 205: ok 2930 # ring membership passed 205: ok 2931 # correct SSSR count 205: ok 2932 # ring membership passed 205: ok 2933 # correct SSSR count 205: ok 2934 # ring membership passed 205: ok 2935 # correct SSSR count 205: ok 2936 # ring membership passed 205: ok 2937 # correct SSSR count 205: ok 2938 # ring membership passed 205: ok 2939 # correct SSSR count 205: ok 2940 # ring membership passed 205: ok 2941 # correct SSSR count 205: ok 2942 # ring membership passed 205: ok 2943 # correct SSSR count 205: ok 2944 # ring membership passed 205: ok 2945 # correct SSSR count 205: ok 2946 # ring membership passed 205: ok 2947 # correct SSSR count 205: ok 2948 # ring membership passed 205: ok 2949 # correct SSSR count 205: ok 2950 # ring membership passed 205: ok 2951 # correct SSSR count 205: ok 2952 # ring membership passed 205: ok 2953 # correct SSSR count 205: ok 2954 # ring membership passed 205: ok 2955 # correct SSSR count 205: ok 2956 # ring membership passed 205: ok 2957 # correct SSSR count 205: ok 2958 # ring membership passed 205: ok 2959 # correct SSSR count 205: ok 2960 # ring membership passed 205: ok 2961 # correct SSSR count 205: ok 2962 # ring membership passed 205: ok 2963 # correct SSSR count 205: ok 2964 # ring membership passed 205: ok 2965 # correct SSSR count 205: ok 2966 # ring membership passed 205: ok 2967 # correct SSSR count 205: ok 2968 # ring membership passed 205: ok 2969 # correct SSSR count 205: ok 2970 # ring membership passed 205: ok 2971 # correct SSSR count 205: ok 2972 # ring membership passed 205: ok 2973 # correct SSSR count 205: ok 2974 # ring membership passed 205: ok 2975 # correct SSSR count 205: ok 2976 # ring membership passed 205: ok 2977 # correct ring bond data 205: ok 2978 # correct ring bond data 205: ok 2979 # correct ring bond data 205: ok 2980 # correct ring bond data 205: ok 2981 # correct ring bond data 205: ok 2982 # correct ring bond data 205: ok 2983 # correct ring bond data 205: ok 2984 # correct ring bond data 205: ok 2985 # correct ring bond data 205: ok 2986 # correct ring bond data 205: ok 2987 # correct ring bond data 205: ok 2988 # correct ring bond data 205: ok 2989 # correct ring bond data 205: ok 2990 # correct ring bond data 205: ok 2991 # correct ring bond data 205: ok 2992 # SSSR size matches reference 205: ok 2993 # correct SSSR count 205: ok 2994 # ring membership passed 205: ok 2995 # correct SSSR count 205: ok 2996 # ring membership passed 205: ok 2997 # correct SSSR count 205: ok 2998 # ring membership passed 205: ok 2999 # correct SSSR count 205: ok 3000 # ring membership passed 205: ok 3001 # correct SSSR count 205: ok 3002 # ring membership passed 205: ok 3003 # correct SSSR count 205: ok 3004 # ring membership passed 205: ok 3005 # correct SSSR count 205: ok 3006 # ring membership passed 205: ok 3007 # correct SSSR count 205: ok 3008 # ring membership passed 205: ok 3009 # correct SSSR count 205: ok 3010 # ring membership passed 205: ok 3011 # correct SSSR count 205: ok 3012 # ring membership passed 205: ok 3013 # correct SSSR count 205: ok 3014 # ring membership passed 205: ok 3015 # correct SSSR count 205: ok 3016 # ring membership passed 205: ok 3017 # correct SSSR count 205: ok 3018 # ring membership passed 205: ok 3019 # correct SSSR count 205: ok 3020 # ring membership passed 205: ok 3021 # correct ring bond data 205: ok 3022 # correct ring bond data 205: ok 3023 # correct ring bond data 205: ok 3024 # correct ring bond data 205: ok 3025 # correct ring bond data 205: ok 3026 # correct ring bond data 205: ok 3027 # correct ring bond data 205: ok 3028 # correct ring bond data 205: ok 3029 # correct ring bond data 205: ok 3030 # correct ring bond data 205: ok 3031 # correct ring bond data 205: ok 3032 # correct ring bond data 205: ok 3033 # correct ring bond data 205: ok 3034 # correct ring bond data 205: ok 3035 # correct ring bond data 205: ok 3036 # correct ring bond data 205: ok 3037 # correct ring bond data 205: ok 3038 # correct ring bond data 205: ok 3039 # correct ring bond data 205: ok 3040 # correct ring bond data 205: ok 3041 # SSSR size matches reference 205: ok 3042 # correct SSSR count 205: ok 3043 # ring membership passed 205: ok 3044 # correct SSSR count 205: ok 3045 # ring membership passed 205: ok 3046 # correct SSSR count 205: ok 3047 # ring membership passed 205: ok 3048 # correct SSSR count 205: ok 3049 # ring membership passed 205: ok 3050 # correct SSSR count 205: ok 3051 # ring membership passed 205: ok 3052 # correct SSSR count 205: ok 3053 # ring membership passed 205: ok 3054 # correct SSSR count 205: ok 3055 # ring membership passed 205: ok 3056 # correct SSSR count 205: ok 3057 # ring membership passed 205: ok 3058 # correct SSSR count 205: ok 3059 # ring membership passed 205: ok 3060 # correct SSSR count 205: ok 3061 # ring membership passed 205: ok 3062 # correct SSSR count 205: ok 3063 # ring membership passed 205: ok 3064 # correct SSSR count 205: ok 3065 # ring membership passed 205: ok 3066 # correct SSSR count 205: ok 3067 # ring membership passed 205: ok 3068 # correct SSSR count 205: ok 3069 # ring membership passed 205: ok 3070 # correct SSSR count 205: ok 3071 # ring membership passed 205: ok 3072 # correct SSSR count 205: ok 3073 # ring membership passed 205: ok 3074 # correct SSSR count 205: ok 3075 # ring membership passed 205: ok 3076 # correct SSSR count 205: ok 3077 # ring membership passed 205: ok 3078 # correct SSSR count 205: ok 3079 # ring membership passed 205: ok 3080 # correct ring bond data 205: ok 3081 # correct ring bond data 205: ok 3082 # correct ring bond data 205: ok 3083 # correct ring bond data 205: ok 3084 # correct ring bond data 205: ok 3085 # correct ring bond data 205: ok 3086 # correct ring bond data 205: ok 3087 # correct ring bond data 205: ok 3088 # correct ring bond data 205: ok 3089 # correct ring bond data 205: ok 3090 # correct ring bond data 205: ok 3091 # correct ring bond data 205: ok 3092 # correct ring bond data 205: ok 3093 # correct ring bond data 205: ok 3094 # correct ring bond data 205: ok 3095 # correct ring bond data 205: ok 3096 # correct ring bond data 205: ok 3097 # correct ring bond data 205: ok 3098 # correct ring bond data 205: ok 3099 # correct ring bond data 205: ok 3100 # correct ring bond data 205: ok 3101 # SSSR size matches reference 205: ok 3102 # correct SSSR count 205: ok 3103 # ring membership passed 205: ok 3104 # correct SSSR count 205: ok 3105 # ring membership passed 205: ok 3106 # correct SSSR count 205: ok 3107 # ring membership passed 205: ok 3108 # correct SSSR count 205: ok 3109 # ring membership passed 205: ok 3110 # correct SSSR count 205: ok 3111 # ring membership passed 205: ok 3112 # correct SSSR count 205: ok 3113 # ring membership passed 205: ok 3114 # correct SSSR count 205: ok 3115 # ring membership passed 205: ok 3116 # correct SSSR count 205: ok 3117 # ring membership passed 205: ok 3118 # correct SSSR count 205: ok 3119 # ring membership passed 205: ok 3120 # correct SSSR count 205: ok 3121 # ring membership passed 205: ok 3122 # correct SSSR count 205: ok 3123 # ring membership passed 205: ok 3124 # correct SSSR count 205: ok 3125 # ring membership passed 205: ok 3126 # correct SSSR count 205: ok 3127 # ring membership passed 205: ok 3128 # correct SSSR count 205: ok 3129 # ring membership passed 205: ok 3130 # correct SSSR count 205: ok 3131 # ring membership passed 205: ok 3132 # correct SSSR count 205: ok 3133 # ring membership passed 205: ok 3134 # correct SSSR count 205: ok 3135 # ring membership passed 205: ok 3136 # correct SSSR count 205: ok 3137 # ring membership passed 205: ok 3138 # correct SSSR count 205: ok 3139 # ring membership passed 205: ok 3140 # correct SSSR count 205: ok 3141 # ring membership passed 205: ok 3142 # correct ring bond data 205: ok 3143 # correct ring bond data 205: ok 3144 # correct ring bond data 205: ok 3145 # correct ring bond data 205: ok 3146 # correct ring bond data 205: ok 3147 # correct ring bond data 205: ok 3148 # correct ring bond data 205: ok 3149 # correct ring bond data 205: ok 3150 # correct ring bond data 205: ok 3151 # correct ring bond data 205: ok 3152 # correct ring bond data 205: ok 3153 # correct ring bond data 205: ok 3154 # correct ring bond data 205: ok 3155 # correct ring bond data 205: ok 3156 # correct ring bond data 205: ok 3157 # correct ring bond data 205: ok 3158 # correct ring bond data 205: ok 3159 # correct ring bond data 205: ok 3160 # correct ring bond data 205: ok 3161 # correct ring bond data 205: ok 3162 # correct ring bond data 205: ok 3163 # correct ring bond data 205: ok 3164 # SSSR size matches reference 205: ok 3165 # correct SSSR count 205: ok 3166 # ring membership passed 205: ok 3167 # correct SSSR count 205: ok 3168 # ring membership passed 205: ok 3169 # correct SSSR count 205: ok 3170 # ring membership passed 205: ok 3171 # correct SSSR count 205: ok 3172 # ring membership passed 205: ok 3173 # correct SSSR count 205: ok 3174 # ring membership passed 205: ok 3175 # correct SSSR count 205: ok 3176 # ring membership passed 205: ok 3177 # correct SSSR count 205: ok 3178 # ring membership passed 205: ok 3179 # correct SSSR count 205: ok 3180 # ring membership passed 205: ok 3181 # correct SSSR count 205: ok 3182 # ring membership passed 205: ok 3183 # correct SSSR count 205: ok 3184 # ring membership passed 205: ok 3185 # correct SSSR count 205: ok 3186 # ring membership passed 205: ok 3187 # correct SSSR count 205: ok 3188 # ring membership passed 205: ok 3189 # correct SSSR count 205: ok 3190 # ring membership passed 205: ok 3191 # correct SSSR count 205: ok 3192 # ring membership passed 205: ok 3193 # correct SSSR count 205: ok 3194 # ring membership passed 205: ok 3195 # correct SSSR count 205: ok 3196 # ring membership passed 205: ok 3197 # correct SSSR count 205: ok 3198 # ring membership passed 205: ok 3199 # correct SSSR count 205: ok 3200 # ring membership passed 205: ok 3201 # correct SSSR count 205: ok 3202 # ring membership passed 205: ok 3203 # correct SSSR count 205: ok 3204 # ring membership passed 205: ok 3205 # correct SSSR count 205: ok 3206 # ring membership passed 205: ok 3207 # correct SSSR count 205: ok 3208 # ring membership passed 205: ok 3209 # correct ring bond data 205: ok 3210 # correct ring bond data 205: ok 3211 # correct ring bond data 205: ok 3212 # correct ring bond data 205: ok 3213 # correct ring bond data 205: ok 3214 # correct ring bond data 205: ok 3215 # correct ring bond data 205: ok 3216 # correct ring bond data 205: ok 3217 # correct ring bond data 205: ok 3218 # correct ring bond data 205: ok 3219 # correct ring bond data 205: ok 3220 # correct ring bond data 205: ok 3221 # correct ring bond data 205: ok 3222 # correct ring bond data 205: ok 3223 # correct ring bond data 205: ok 3224 # correct ring bond data 205: ok 3225 # correct ring bond data 205: ok 3226 # correct ring bond data 205: ok 3227 # correct ring bond data 205: ok 3228 # correct ring bond data 205: ok 3229 # SSSR size matches reference 205: ok 3230 # correct SSSR count 205: ok 3231 # ring membership passed 205: ok 3232 # correct SSSR count 205: ok 3233 # ring membership passed 205: ok 3234 # correct SSSR count 205: ok 3235 # ring membership passed 205: ok 3236 # correct SSSR count 205: ok 3237 # ring membership passed 205: ok 3238 # correct SSSR count 205: ok 3239 # ring membership passed 205: ok 3240 # correct SSSR count 205: ok 3241 # ring membership passed 205: ok 3242 # correct SSSR count 205: ok 3243 # ring membership passed 205: ok 3244 # correct SSSR count 205: ok 3245 # ring membership passed 205: ok 3246 # correct SSSR count 205: ok 3247 # ring membership passed 205: ok 3248 # correct SSSR count 205: ok 3249 # ring membership passed 205: ok 3250 # correct SSSR count 205: ok 3251 # ring membership passed 205: ok 3252 # correct SSSR count 205: ok 3253 # ring membership passed 205: ok 3254 # correct SSSR count 205: ok 3255 # ring membership passed 205: ok 3256 # correct SSSR count 205: ok 3257 # ring membership passed 205: ok 3258 # correct SSSR count 205: ok 3259 # ring membership passed 205: ok 3260 # correct SSSR count 205: ok 3261 # ring membership passed 205: ok 3262 # correct SSSR count 205: ok 3263 # ring membership passed 205: ok 3264 # correct SSSR count 205: ok 3265 # ring membership passed 205: ok 3266 # correct SSSR count 205: ok 3267 # ring membership passed 205: ok 3268 # correct ring bond data 205: ok 3269 # correct ring bond data 205: ok 3270 # correct ring bond data 205: ok 3271 # correct ring bond data 205: ok 3272 # correct ring bond data 205: ok 3273 # correct ring bond data 205: ok 3274 # correct ring bond data 205: ok 3275 # correct ring bond data 205: ok 3276 # correct ring bond data 205: ok 3277 # correct ring bond data 205: ok 3278 # correct ring bond data 205: ok 3279 # correct ring bond data 205: ok 3280 # correct ring bond data 205: ok 3281 # correct ring bond data 205: ok 3282 # correct ring bond data 205: ok 3283 # correct ring bond data 205: ok 3284 # correct ring bond data 205: ok 3285 # correct ring bond data 205: ok 3286 # correct ring bond data 205: ok 3287 # correct ring bond data 205: ok 3288 # correct ring bond data 205: ok 3289 # correct ring bond data 205: ok 3290 # SSSR size matches reference 205: ok 3291 # correct SSSR count 205: ok 3292 # ring membership passed 205: ok 3293 # correct SSSR count 205: ok 3294 # ring membership passed 205: ok 3295 # correct SSSR count 205: ok 3296 # ring membership passed 205: ok 3297 # correct SSSR count 205: ok 3298 # ring membership passed 205: ok 3299 # correct SSSR count 205: ok 3300 # ring membership passed 205: ok 3301 # correct SSSR count 205: ok 3302 # ring membership passed 205: ok 3303 # correct SSSR count 205: ok 3304 # ring membership passed 205: ok 3305 # correct SSSR count 205: ok 3306 # ring membership passed 205: ok 3307 # correct SSSR count 205: ok 3308 # ring membership passed 205: ok 3309 # correct SSSR count 205: ok 3310 # ring membership passed 205: ok 3311 # correct SSSR count 205: ok 3312 # ring membership passed 205: ok 3313 # correct SSSR count 205: ok 3314 # ring membership passed 205: ok 3315 # correct SSSR count 205: ok 3316 # ring membership passed 205: ok 3317 # correct SSSR count 205: ok 3318 # ring membership passed 205: ok 3319 # correct SSSR count 205: ok 3320 # ring membership passed 205: ok 3321 # correct SSSR count 205: ok 3322 # ring membership passed 205: ok 3323 # correct SSSR count 205: ok 3324 # ring membership passed 205: ok 3325 # correct SSSR count 205: ok 3326 # ring membership passed 205: ok 3327 # correct SSSR count 205: ok 3328 # ring membership passed 205: ok 3329 # correct SSSR count 205: ok 3330 # ring membership passed 205: ok 3331 # correct SSSR count 205: ok 3332 # ring membership passed 205: ok 3333 # correct ring bond data 205: ok 3334 # correct ring bond data 205: ok 3335 # correct ring bond data 205: ok 3336 # correct ring bond data 205: ok 3337 # correct ring bond data 205: ok 3338 # correct ring bond data 205: ok 3339 # correct ring bond data 205: ok 3340 # correct ring bond data 205: ok 3341 # correct ring bond data 205: ok 3342 # correct ring bond data 205: ok 3343 # correct ring bond data 205: ok 3344 # correct ring bond data 205: ok 3345 # correct ring bond data 205: ok 3346 # correct ring bond data 205: ok 3347 # correct ring bond data 205: ok 3348 # correct ring bond data 205: ok 3349 # correct ring bond data 205: ok 3350 # correct ring bond data 205: ok 3351 # correct ring bond data 205: ok 3352 # correct ring bond data 205: ok 3353 # correct ring bond data 205: ok 3354 # SSSR size matches reference 205: ok 3355 # correct SSSR count 205: ok 3356 # ring membership passed 205: ok 3357 # correct SSSR count 205: ok 3358 # ring membership passed 205: ok 3359 # correct SSSR count 205: ok 3360 # ring membership passed 205: ok 3361 # correct SSSR count 205: ok 3362 # ring membership passed 205: ok 3363 # correct SSSR count 205: ok 3364 # ring membership passed 205: ok 3365 # correct SSSR count 205: ok 3366 # ring membership passed 205: ok 3367 # correct SSSR count 205: ok 3368 # ring membership passed 205: ok 3369 # correct SSSR count 205: ok 3370 # ring membership passed 205: ok 3371 # correct SSSR count 205: ok 3372 # ring membership passed 205: ok 3373 # correct SSSR count 205: ok 3374 # ring membership passed 205: ok 3375 # correct SSSR count 205: ok 3376 # ring membership passed 205: ok 3377 # correct SSSR count 205: ok 3378 # ring membership passed 205: ok 3379 # correct SSSR count 205: ok 3380 # ring membership passed 205: ok 3381 # correct SSSR count 205: ok 3382 # ring membership passed 205: ok 3383 # correct SSSR count 205: ok 3384 # ring membership passed 205: ok 3385 # correct SSSR count 205: ok 3386 # ring membership passed 205: ok 3387 # correct SSSR count 205: ok 3388 # ring membership passed 205: ok 3389 # correct SSSR count 205: ok 3390 # ring membership passed 205: ok 3391 # correct SSSR count 205: ok 3392 # ring membership passed 205: ok 3393 # correct SSSR count 205: ok 3394 # ring membership passed 205: ok 3395 # correct ring bond data 205: ok 3396 # correct ring bond data 205: ok 3397 # correct ring bond data 205: ok 3398 # correct ring bond data 205: ok 3399 # correct ring bond data 205: ok 3400 # correct ring bond data 205: ok 3401 # correct ring bond data 205: ok 3402 # correct ring bond data 205: ok 3403 # correct ring bond data 205: ok 3404 # correct ring bond data 205: ok 3405 # correct ring bond data 205: ok 3406 # correct ring bond data 205: ok 3407 # correct ring bond data 205: ok 3408 # correct ring bond data 205: ok 3409 # correct ring bond data 205: ok 3410 # correct ring bond data 205: ok 3411 # correct ring bond data 205: ok 3412 # correct ring bond data 205: ok 3413 # correct ring bond data 205: ok 3414 # correct ring bond data 205: ok 3415 # SSSR size matches reference 205: ok 3416 # correct SSSR count 205: ok 3417 # ring membership passed 205: ok 3418 # correct SSSR count 205: ok 3419 # ring membership passed 205: ok 3420 # correct SSSR count 205: ok 3421 # ring membership passed 205: ok 3422 # correct SSSR count 205: ok 3423 # ring membership passed 205: ok 3424 # correct SSSR count 205: ok 3425 # ring membership passed 205: ok 3426 # correct SSSR count 205: ok 3427 # ring membership passed 205: ok 3428 # correct SSSR count 205: ok 3429 # ring membership passed 205: ok 3430 # correct SSSR count 205: ok 3431 # ring membership passed 205: ok 3432 # correct SSSR count 205: ok 3433 # ring membership passed 205: ok 3434 # correct SSSR count 205: ok 3435 # ring membership passed 205: ok 3436 # correct SSSR count 205: ok 3437 # ring membership passed 205: ok 3438 # correct SSSR count 205: ok 3439 # ring membership passed 205: ok 3440 # correct SSSR count 205: ok 3441 # ring membership passed 205: ok 3442 # correct SSSR count 205: ok 3443 # ring membership passed 205: ok 3444 # correct SSSR count 205: ok 3445 # ring membership passed 205: ok 3446 # correct SSSR count 205: ok 3447 # ring membership passed 205: ok 3448 # correct SSSR count 205: ok 3449 # ring membership passed 205: ok 3450 # correct SSSR count 205: ok 3451 # ring membership passed 205: ok 3452 # correct SSSR count 205: ok 3453 # ring membership passed 205: ok 3454 # correct SSSR count 205: ok 3455 # ring membership passed 205: ok 3456 # correct ring bond data 205: ok 3457 # correct ring bond data 205: ok 3458 # correct ring bond data 205: ok 3459 # correct ring bond data 205: ok 3460 # correct ring bond data 205: ok 3461 # correct ring bond data 205: ok 3462 # correct ring bond data 205: ok 3463 # correct ring bond data 205: ok 3464 # correct ring bond data 205: ok 3465 # correct ring bond data 205: ok 3466 # correct ring bond data 205: ok 3467 # correct ring bond data 205: ok 3468 # correct ring bond data 205: ok 3469 # correct ring bond data 205: ok 3470 # correct ring bond data 205: ok 3471 # correct ring bond data 205: ok 3472 # correct ring bond data 205: ok 3473 # correct ring bond data 205: ok 3474 # correct ring bond data 205: ok 3475 # correct ring bond data 205: ok 3476 # correct ring bond data 205: ok 3477 # correct ring bond data 205: ok 3478 # SSSR size matches reference 205: ok 3479 # correct SSSR count 205: ok 3480 # ring membership passed 205: ok 3481 # correct SSSR count 205: ok 3482 # ring membership passed 205: ok 3483 # correct SSSR count 205: ok 3484 # ring membership passed 205: ok 3485 # correct SSSR count 205: ok 3486 # ring membership passed 205: ok 3487 # correct SSSR count 205: ok 3488 # ring membership passed 205: ok 3489 # correct SSSR count 205: ok 3490 # ring membership passed 205: ok 3491 # correct SSSR count 205: ok 3492 # ring membership passed 205: ok 3493 # correct SSSR count 205: ok 3494 # ring membership passed 205: ok 3495 # correct SSSR count 205: ok 3496 # ring membership passed 205: ok 3497 # correct SSSR count 205: ok 3498 # ring membership passed 205: ok 3499 # correct SSSR count 205: ok 3500 # ring membership passed 205: ok 3501 # correct SSSR count 205: ok 3502 # ring membership passed 205: ok 3503 # correct SSSR count 205: ok 3504 # ring membership passed 205: ok 3505 # correct SSSR count 205: ok 3506 # ring membership passed 205: ok 3507 # correct SSSR count 205: ok 3508 # ring membership passed 205: ok 3509 # correct SSSR count 205: ok 3510 # ring membership passed 205: ok 3511 # correct SSSR count 205: ok 3512 # ring membership passed 205: ok 3513 # correct SSSR count 205: ok 3514 # ring membership passed 205: ok 3515 # correct SSSR count 205: ok 3516 # ring membership passed 205: ok 3517 # correct SSSR count 205: ok 3518 # ring membership passed 205: ok 3519 # correct SSSR count 205: ok 3520 # ring membership passed 205: ok 3521 # correct ring bond data 205: ok 3522 # correct ring bond data 205: ok 3523 # correct ring bond data 205: ok 3524 # correct ring bond data 205: ok 3525 # correct ring bond data 205: ok 3526 # correct ring bond data 205: ok 3527 # correct ring bond data 205: ok 3528 # correct ring bond data 205: ok 3529 # correct ring bond data 205: ok 3530 # correct ring bond data 205: ok 3531 # correct ring bond data 205: ok 3532 # correct ring bond data 205: ok 3533 # correct ring bond data 205: ok 3534 # correct ring bond data 205: ok 3535 # correct ring bond data 205: ok 3536 # correct ring bond data 205: ok 3537 # correct ring bond data 205: ok 3538 # correct ring bond data 205: ok 3539 # correct ring bond data 205: ok 3540 # correct ring bond data 205: ok 3541 # correct ring bond data 205: ok 3542 # correct ring bond data 205: ok 3543 # correct ring bond data 205: ok 3544 # correct ring bond data 205: ok 3545 # correct ring bond data 205: ok 3546 # correct ring bond data 205: ok 3547 # correct ring bond data 205: ok 3548 # SSSR size matches reference 205: ok 3549 # correct SSSR count 205: ok 3550 # ring membership passed 205: ok 3551 # correct SSSR count 205: ok 3552 # ring membership passed 205: ok 3553 # correct SSSR count 205: ok 3554 # ring membership passed 205: ok 3555 # correct SSSR count 205: ok 3556 # ring membership passed 205: ok 3557 # correct SSSR count 205: ok 3558 # ring membership passed 205: ok 3559 # correct SSSR count 205: ok 3560 # ring membership passed 205: ok 3561 # correct SSSR count 205: ok 3562 # ring membership passed 205: ok 3563 # correct SSSR count 205: ok 3564 # ring membership passed 205: ok 3565 # correct SSSR count 205: ok 3566 # ring membership passed 205: ok 3567 # correct SSSR count 205: ok 3568 # ring membership passed 205: ok 3569 # correct SSSR count 205: ok 3570 # ring membership passed 205: ok 3571 # correct SSSR count 205: ok 3572 # ring membership passed 205: ok 3573 # correct SSSR count 205: ok 3574 # ring membership passed 205: ok 3575 # correct SSSR count 205: ok 3576 # ring membership passed 205: ok 3577 # correct SSSR count 205: ok 3578 # ring membership passed 205: ok 3579 # correct SSSR count 205: ok 3580 # ring membership passed 205: ok 3581 # correct SSSR count 205: ok 3582 # ring membership passed 205: ok 3583 # correct SSSR count 205: ok 3584 # ring membership passed 205: ok 3585 # correct SSSR count 205: ok 3586 # ring membership passed 205: ok 3587 # correct SSSR count 205: ok 3588 # ring membership passed 205: ok 3589 # correct SSSR count 205: ok 3590 # ring membership passed 205: ok 3591 # correct SSSR count 205: ok 3592 # ring membership passed 205: ok 3593 # correct SSSR count 205: ok 3594 # ring membership passed 205: ok 3595 # correct SSSR count 205: ok 3596 # ring membership passed 205: ok 3597 # correct SSSR count 205: ok 3598 # ring membership passed 205: ok 3599 # correct ring bond data 205: ok 3600 # correct ring bond data 205: ok 3601 # correct ring bond data 205: ok 3602 # correct ring bond data 205: ok 3603 # correct ring bond data 205: ok 3604 # correct ring bond data 205: ok 3605 # correct ring bond data 205: ok 3606 # correct ring bond data 205: ok 3607 # correct ring bond data 205: ok 3608 # correct ring bond data 205: ok 3609 # correct ring bond data 205: ok 3610 # correct ring bond data 205: ok 3611 # correct ring bond data 205: ok 3612 # correct ring bond data 205: ok 3613 # SSSR size matches reference 205: ok 3614 # correct SSSR count 205: ok 3615 # ring membership passed 205: ok 3616 # correct SSSR count 205: ok 3617 # ring membership passed 205: ok 3618 # correct SSSR count 205: ok 3619 # ring membership passed 205: ok 3620 # correct SSSR count 205: ok 3621 # ring membership passed 205: ok 3622 # correct SSSR count 205: ok 3623 # ring membership passed 205: ok 3624 # correct SSSR count 205: ok 3625 # ring membership passed 205: ok 3626 # correct SSSR count 205: ok 3627 # ring membership passed 205: ok 3628 # correct SSSR count 205: ok 3629 # ring membership passed 205: ok 3630 # correct SSSR count 205: ok 3631 # ring membership passed 205: ok 3632 # correct SSSR count 205: ok 3633 # ring membership passed 205: ok 3634 # correct SSSR count 205: ok 3635 # ring membership passed 205: ok 3636 # correct SSSR count 205: ok 3637 # ring membership passed 205: ok 3638 # correct SSSR count 205: ok 3639 # ring membership passed 205: ok 3640 # correct SSSR count 205: ok 3641 # ring membership passed 205: ok 3642 # correct ring bond data 205: ok 3643 # correct ring bond data 205: ok 3644 # correct ring bond data 205: ok 3645 # correct ring bond data 205: ok 3646 # correct ring bond data 205: ok 3647 # correct ring bond data 205: ok 3648 # correct ring bond data 205: ok 3649 # correct ring bond data 205: ok 3650 # correct ring bond data 205: ok 3651 # correct ring bond data 205: ok 3652 # correct ring bond data 205: ok 3653 # correct ring bond data 205: ok 3654 # correct ring bond data 205: ok 3655 # correct ring bond data 205: ok 3656 # correct ring bond data 205: ok 3657 # correct ring bond data 205: ok 3658 # correct ring bond data 205: ok 3659 # correct ring bond data 205: ok 3660 # correct ring bond data 205: ok 3661 # correct ring bond data 205: ok 3662 # correct ring bond data 205: ok 3663 # correct ring bond data 205: ok 3664 # SSSR size matches reference 205: ok 3665 # correct SSSR count 205: ok 3666 # ring membership passed 205: ok 3667 # correct SSSR count 205: ok 3668 # ring membership passed 205: ok 3669 # correct SSSR count 205: ok 3670 # ring membership passed 205: ok 3671 # correct SSSR count 205: ok 3672 # ring membership passed 205: ok 3673 # correct SSSR count 205: ok 3674 # ring membership passed 205: ok 3675 # correct SSSR count 205: ok 3676 # ring membership passed 205: ok 3677 # correct SSSR count 205: ok 3678 # ring membership passed 205: ok 3679 # correct SSSR count 205: ok 3680 # ring membership passed 205: ok 3681 # correct SSSR count 205: ok 3682 # ring membership passed 205: ok 3683 # correct SSSR count 205: ok 3684 # ring membership passed 205: ok 3685 # correct SSSR count 205: ok 3686 # ring membership passed 205: ok 3687 # correct SSSR count 205: ok 3688 # ring membership passed 205: ok 3689 # correct SSSR count 205: ok 3690 # ring membership passed 205: ok 3691 # correct SSSR count 205: ok 3692 # ring membership passed 205: ok 3693 # correct SSSR count 205: ok 3694 # ring membership passed 205: ok 3695 # correct SSSR count 205: ok 3696 # ring membership passed 205: ok 3697 # correct SSSR count 205: ok 3698 # ring membership passed 205: ok 3699 # correct SSSR count 205: ok 3700 # ring membership passed 205: ok 3701 # correct SSSR count 205: ok 3702 # ring membership passed 205: ok 3703 # correct SSSR count 205: ok 3704 # ring membership passed 205: ok 3705 # correct SSSR count 205: ok 3706 # ring membership passed 205: ok 3707 # correct SSSR count 205: ok 3708 # ring membership passed 205: ok 3709 # correct ring bond data 205: ok 3710 # correct ring bond data 205: ok 3711 # correct ring bond data 205: ok 3712 # correct ring bond data 205: ok 3713 # correct ring bond data 205: ok 3714 # correct ring bond data 205: ok 3715 # correct ring bond data 205: ok 3716 # correct ring bond data 205: ok 3717 # correct ring bond data 205: ok 3718 # correct ring bond data 205: ok 3719 # correct ring bond data 205: ok 3720 # correct ring bond data 205: ok 3721 # correct ring bond data 205: ok 3722 # SSSR size matches reference 205: ok 3723 # correct SSSR count 205: ok 3724 # ring membership passed 205: ok 3725 # correct SSSR count 205: ok 3726 # ring membership passed 205: ok 3727 # correct SSSR count 205: ok 3728 # ring membership passed 205: ok 3729 # correct SSSR count 205: ok 3730 # ring membership passed 205: ok 3731 # correct SSSR count 205: ok 3732 # ring membership passed 205: ok 3733 # correct SSSR count 205: ok 3734 # ring membership passed 205: ok 3735 # correct SSSR count 205: ok 3736 # ring membership passed 205: ok 3737 # correct SSSR count 205: ok 3738 # ring membership passed 205: ok 3739 # correct SSSR count 205: ok 3740 # ring membership passed 205: ok 3741 # correct SSSR count 205: ok 3742 # ring membership passed 205: ok 3743 # correct SSSR count 205: ok 3744 # ring membership passed 205: ok 3745 # correct SSSR count 205: ok 3746 # ring membership passed 205: ok 3747 # correct SSSR count 205: ok 3748 # ring membership passed 205: ok 3749 # correct SSSR count 205: ok 3750 # ring membership passed 205: ok 3751 # correct ring bond data 205: ok 3752 # correct ring bond data 205: ok 3753 # correct ring bond data 205: ok 3754 # correct ring bond data 205: ok 3755 # correct ring bond data 205: ok 3756 # correct ring bond data 205: ok 3757 # correct ring bond data 205: ok 3758 # correct ring bond data 205: ok 3759 # correct ring bond data 205: ok 3760 # correct ring bond data 205: ok 3761 # correct ring bond data 205: ok 3762 # correct ring bond data 205: ok 3763 # correct ring bond data 205: ok 3764 # correct ring bond data 205: ok 3765 # correct ring bond data 205: ok 3766 # correct ring bond data 205: ok 3767 # correct ring bond data 205: ok 3768 # correct ring bond data 205: ok 3769 # correct ring bond data 205: ok 3770 # correct ring bond data 205: ok 3771 # correct ring bond data 205: ok 3772 # correct ring bond data 205: ok 3773 # correct ring bond data 205: ok 3774 # correct ring bond data 205: ok 3775 # correct ring bond data 205: ok 3776 # correct ring bond data 205: ok 3777 # correct ring bond data 205: ok 3778 # correct ring bond data 205: ok 3779 # correct ring bond data 205: ok 3780 # correct ring bond data 205: ok 3781 # correct ring bond data 205: ok 3782 # SSSR size matches reference 205: ok 3783 # correct SSSR count 205: ok 3784 # ring membership passed 205: ok 3785 # correct SSSR count 205: ok 3786 # ring membership passed 205: ok 3787 # correct SSSR count 205: ok 3788 # ring membership passed 205: ok 3789 # correct SSSR count 205: ok 3790 # ring membership passed 205: ok 3791 # correct SSSR count 205: ok 3792 # ring membership passed 205: ok 3793 # correct SSSR count 205: ok 3794 # ring membership passed 205: ok 3795 # correct SSSR count 205: ok 3796 # ring membership passed 205: ok 3797 # correct SSSR count 205: ok 3798 # ring membership passed 205: ok 3799 # correct SSSR count 205: ok 3800 # ring membership passed 205: ok 3801 # correct SSSR count 205: ok 3802 # ring membership passed 205: ok 3803 # correct SSSR count 205: ok 3804 # ring membership passed 205: ok 3805 # correct SSSR count 205: ok 3806 # ring membership passed 205: ok 3807 # correct SSSR count 205: ok 3808 # ring membership passed 205: ok 3809 # correct SSSR count 205: ok 3810 # ring membership passed 205: ok 3811 # correct SSSR count 205: ok 3812 # ring membership passed 205: ok 3813 # correct SSSR count 205: ok 3814 # ring membership passed 205: ok 3815 # correct SSSR count 205: ok 3816 # ring membership passed 205: ok 3817 # correct SSSR count 205: ok 3818 # ring membership passed 205: ok 3819 # correct SSSR count 205: ok 3820 # ring membership passed 205: ok 3821 # correct SSSR count 205: ok 3822 # ring membership passed 205: ok 3823 # correct SSSR count 205: ok 3824 # ring membership passed 205: ok 3825 # correct SSSR count 205: ok 3826 # ring membership passed 205: ok 3827 # correct SSSR count 205: ok 3828 # ring membership passed 205: ok 3829 # correct SSSR count 205: ok 3830 # ring membership passed 205: ok 3831 # correct SSSR count 205: ok 3832 # ring membership passed 205: ok 3833 # correct SSSR count 205: ok 3834 # ring membership passed 205: ok 3835 # correct SSSR count 205: ok 3836 # ring membership passed 205: ok 3837 # correct SSSR count 205: ok 3838 # ring membership passed 205: ok 3839 # correct ring bond data 205: ok 3840 # correct ring bond data 205: ok 3841 # correct ring bond data 205: ok 3842 # correct ring bond data 205: ok 3843 # correct ring bond data 205: ok 3844 # correct ring bond data 205: ok 3845 # correct ring bond data 205: ok 3846 # correct ring bond data 205: ok 3847 # correct ring bond data 205: ok 3848 # correct ring bond data 205: ok 3849 # correct ring bond data 205: ok 3850 # correct ring bond data 205: ok 3851 # correct ring bond data 205: ok 3852 # correct ring bond data 205: ok 3853 # correct ring bond data 205: ok 3854 # correct ring bond data 205: ok 3855 # correct ring bond data 205: ok 3856 # correct ring bond data 205: ok 3857 # correct ring bond data 205: ok 3858 # correct ring bond data 205: ok 3859 # correct ring bond data 205: ok 3860 # correct ring bond data 205: ok 3861 # correct ring bond data 205: ok 3862 # correct ring bond data 205: ok 3863 # SSSR size matches reference 205: ok 3864 # correct SSSR count 205: ok 3865 # ring membership passed 205: ok 3866 # correct SSSR count 205: ok 3867 # ring membership passed 205: ok 3868 # correct SSSR count 205: ok 3869 # ring membership passed 205: ok 3870 # correct SSSR count 205: ok 3871 # ring membership passed 205: ok 3872 # correct SSSR count 205: ok 3873 # ring membership passed 205: ok 3874 # correct SSSR count 205: ok 3875 # ring membership passed 205: ok 3876 # correct SSSR count 205: ok 3877 # ring membership passed 205: ok 3878 # correct SSSR count 205: ok 3879 # ring membership passed 205: ok 3880 # correct SSSR count 205: ok 3881 # ring membership passed 205: ok 3882 # correct SSSR count 205: ok 3883 # ring membership passed 205: ok 3884 # correct SSSR count 205: ok 3885 # ring membership passed 205: ok 3886 # correct SSSR count 205: ok 3887 # ring membership passed 205: ok 3888 # correct SSSR count 205: ok 3889 # ring membership passed 205: ok 3890 # correct SSSR count 205: ok 3891 # ring membership passed 205: ok 3892 # correct SSSR count 205: ok 3893 # ring membership passed 205: ok 3894 # correct SSSR count 205: ok 3895 # ring membership passed 205: ok 3896 # correct SSSR count 205: ok 3897 # ring membership passed 205: ok 3898 # correct SSSR count 205: ok 3899 # ring membership passed 205: ok 3900 # correct SSSR count 205: ok 3901 # ring membership passed 205: ok 3902 # correct SSSR count 205: ok 3903 # ring membership passed 205: ok 3904 # correct SSSR count 205: ok 3905 # ring membership passed 205: ok 3906 # correct SSSR count 205: ok 3907 # ring membership passed 205: ok 3908 # correct ring bond data 205: ok 3909 # correct ring bond data 205: ok 3910 # correct ring bond data 205: ok 3911 # correct ring bond data 205: ok 3912 # correct ring bond data 205: ok 3913 # correct ring bond data 205: ok 3914 # correct ring bond data 205: ok 3915 # correct ring bond data 205: ok 3916 # correct ring bond data 205: ok 3917 # correct ring bond data 205: ok 3918 # correct ring bond data 205: ok 3919 # correct ring bond data 205: ok 3920 # correct ring bond data 205: ok 3921 # correct ring bond data 205: ok 3922 # correct ring bond data 205: ok 3923 # correct ring bond data 205: ok 3924 # correct ring bond data 205: ok 3925 # correct ring bond data 205: ok 3926 # correct ring bond data 205: ok 3927 # correct ring bond data 205: ok 3928 # correct ring bond data 205: ok 3929 # correct ring bond data 205: ok 3930 # correct ring bond data 205: ok 3931 # SSSR size matches reference 205: ok 3932 # correct SSSR count 205: ok 3933 # ring membership passed 205: ok 3934 # correct SSSR count 205: ok 3935 # ring membership passed 205: ok 3936 # correct SSSR count 205: ok 3937 # ring membership passed 205: ok 3938 # correct SSSR count 205: ok 3939 # ring membership passed 205: ok 3940 # correct SSSR count 205: ok 3941 # ring membership passed 205: ok 3942 # correct SSSR count 205: ok 3943 # ring membership passed 205: ok 3944 # correct SSSR count 205: ok 3945 # ring membership passed 205: ok 3946 # correct SSSR count 205: ok 3947 # ring membership passed 205: ok 3948 # correct SSSR count 205: ok 3949 # ring membership passed 205: ok 3950 # correct SSSR count 205: ok 3951 # ring membership passed 205: ok 3952 # correct SSSR count 205: ok 3953 # ring membership passed 205: ok 3954 # correct SSSR count 205: ok 3955 # ring membership passed 205: ok 3956 # correct SSSR count 205: ok 3957 # ring membership passed 205: ok 3958 # correct SSSR count 205: ok 3959 # ring membership passed 205: ok 3960 # correct SSSR count 205: ok 3961 # ring membership passed 205: ok 3962 # correct SSSR count 205: ok 3963 # ring membership passed 205: ok 3964 # correct SSSR count 205: ok 3965 # ring membership passed 205: ok 3966 # correct SSSR count 205: ok 3967 # ring membership passed 205: ok 3968 # correct SSSR count 205: ok 3969 # ring membership passed 205: ok 3970 # correct SSSR count 205: ok 3971 # ring membership passed 205: ok 3972 # correct SSSR count 205: ok 3973 # ring membership passed 205: ok 3974 # correct ring bond data 205: ok 3975 # correct ring bond data 205: ok 3976 # correct ring bond data 205: ok 3977 # correct ring bond data 205: ok 3978 # correct ring bond data 205: ok 3979 # correct ring bond data 205: ok 3980 # correct ring bond data 205: ok 3981 # correct ring bond data 205: ok 3982 # correct ring bond data 205: ok 3983 # correct ring bond data 205: ok 3984 # correct ring bond data 205: ok 3985 # correct ring bond data 205: ok 3986 # correct ring bond data 205: ok 3987 # SSSR size matches reference 205: ok 3988 # correct SSSR count 205: ok 3989 # ring membership passed 205: ok 3990 # correct SSSR count 205: ok 3991 # ring membership passed 205: ok 3992 # correct SSSR count 205: ok 3993 # ring membership passed 205: ok 3994 # correct SSSR count 205: ok 3995 # ring membership passed 205: ok 3996 # correct SSSR count 205: ok 3997 # ring membership passed 205: ok 3998 # correct SSSR count 205: ok 3999 # ring membership passed 205: ok 4000 # correct SSSR count 205: ok 4001 # ring membership passed 205: ok 4002 # correct SSSR count 205: ok 4003 # ring membership passed 205: ok 4004 # correct SSSR count 205: ok 4005 # ring membership passed 205: ok 4006 # correct SSSR count 205: ok 4007 # ring membership passed 205: ok 4008 # correct SSSR count 205: ok 4009 # ring membership passed 205: ok 4010 # correct SSSR count 205: ok 4011 # ring membership passed 205: ok 4012 # correct SSSR count 205: ok 4013 # ring membership passed 205: ok 4014 # correct ring bond data 205: ok 4015 # correct ring bond data 205: ok 4016 # correct ring bond data 205: ok 4017 # correct ring bond data 205: ok 4018 # correct ring bond data 205: ok 4019 # correct ring bond data 205: ok 4020 # correct ring bond data 205: ok 4021 # correct ring bond data 205: ok 4022 # correct ring bond data 205: ok 4023 # correct ring bond data 205: ok 4024 # correct ring bond data 205: ok 4025 # correct ring bond data 205: ok 4026 # correct ring bond data 205: ok 4027 # correct ring bond data 205: ok 4028 # correct ring bond data 205: ok 4029 # correct ring bond data 205: ok 4030 # correct ring bond data 205: ok 4031 # correct ring bond data 205: ok 4032 # correct ring bond data 205: ok 4033 # correct ring bond data 205: ok 4034 # correct ring bond data 205: ok 4035 # correct ring bond data 205: ok 4036 # correct ring bond data 205: ok 4037 # SSSR size matches reference 205: ok 4038 # correct SSSR count 205: ok 4039 # ring membership passed 205: ok 4040 # correct SSSR count 205: ok 4041 # ring membership passed 205: ok 4042 # correct SSSR count 205: ok 4043 # ring membership passed 205: ok 4044 # correct SSSR count 205: ok 4045 # ring membership passed 205: ok 4046 # correct SSSR count 205: ok 4047 # ring membership passed 205: ok 4048 # correct SSSR count 205: ok 4049 # ring membership passed 205: ok 4050 # correct SSSR count 205: ok 4051 # ring membership passed 205: ok 4052 # correct SSSR count 205: ok 4053 # ring membership passed 205: ok 4054 # correct SSSR count 205: ok 4055 # ring membership passed 205: ok 4056 # correct SSSR count 205: ok 4057 # ring membership passed 205: ok 4058 # correct SSSR count 205: ok 4059 # ring membership passed 205: ok 4060 # correct SSSR count 205: ok 4061 # ring membership passed 205: ok 4062 # correct SSSR count 205: ok 4063 # ring membership passed 205: ok 4064 # correct SSSR count 205: ok 4065 # ring membership passed 205: ok 4066 # correct SSSR count 205: ok 4067 # ring membership passed 205: ok 4068 # correct SSSR count 205: ok 4069 # ring membership passed 205: ok 4070 # correct SSSR count 205: ok 4071 # ring membership passed 205: ok 4072 # correct SSSR count 205: ok 4073 # ring membership passed 205: ok 4074 # correct SSSR count 205: ok 4075 # ring membership passed 205: ok 4076 # correct SSSR count 205: ok 4077 # ring membership passed 205: ok 4078 # correct SSSR count 205: ok 4079 # ring membership passed 205: ok 4080 # correct ring bond data 205: ok 4081 # correct ring bond data 205: ok 4082 # correct ring bond data 205: ok 4083 # correct ring bond data 205: ok 4084 # correct ring bond data 205: ok 4085 # correct ring bond data 205: ok 4086 # correct ring bond data 205: ok 4087 # correct ring bond data 205: ok 4088 # correct ring bond data 205: ok 4089 # correct ring bond data 205: ok 4090 # correct ring bond data 205: ok 4091 # correct ring bond data 205: ok 4092 # correct ring bond data 205: ok 4093 # correct ring bond data 205: ok 4094 # correct ring bond data 205: ok 4095 # correct ring bond data 205: ok 4096 # correct ring bond data 205: ok 4097 # SSSR size matches reference 205: ok 4098 # correct SSSR count 205: ok 4099 # ring membership passed 205: ok 4100 # correct SSSR count 205: ok 4101 # ring membership passed 205: ok 4102 # correct SSSR count 205: ok 4103 # ring membership passed 205: ok 4104 # correct SSSR count 205: ok 4105 # ring membership passed 205: ok 4106 # correct SSSR count 205: ok 4107 # ring membership passed 205: ok 4108 # correct SSSR count 205: ok 4109 # ring membership passed 205: ok 4110 # correct SSSR count 205: ok 4111 # ring membership passed 205: ok 4112 # correct SSSR count 205: ok 4113 # ring membership passed 205: ok 4114 # correct SSSR count 205: ok 4115 # ring membership passed 205: ok 4116 # correct SSSR count 205: ok 4117 # ring membership passed 205: ok 4118 # correct SSSR count 205: ok 4119 # ring membership passed 205: ok 4120 # correct SSSR count 205: ok 4121 # ring membership passed 205: ok 4122 # correct SSSR count 205: ok 4123 # ring membership passed 205: ok 4124 # correct SSSR count 205: ok 4125 # ring membership passed 205: ok 4126 # correct SSSR count 205: ok 4127 # ring membership passed 205: ok 4128 # correct SSSR count 205: ok 4129 # ring membership passed 205: ok 4130 # correct ring bond data 205: ok 4131 # correct ring bond data 205: ok 4132 # correct ring bond data 205: ok 4133 # correct ring bond data 205: ok 4134 # correct ring bond data 205: ok 4135 # correct ring bond data 205: ok 4136 # correct ring bond data 205: ok 4137 # correct ring bond data 205: ok 4138 # correct ring bond data 205: ok 4139 # correct ring bond data 205: ok 4140 # correct ring bond data 205: ok 4141 # correct ring bond data 205: ok 4142 # correct ring bond data 205: ok 4143 # correct ring bond data 205: ok 4144 # correct ring bond data 205: ok 4145 # correct ring bond data 205: ok 4146 # correct ring bond data 205: ok 4147 # correct ring bond data 205: ok 4148 # correct ring bond data 205: ok 4149 # correct ring bond data 205: ok 4150 # correct ring bond data 205: ok 4151 # correct ring bond data 205: ok 4152 # correct ring bond data 205: ok 4153 # correct ring bond data 205: ok 4154 # SSSR size matches reference 205: ok 4155 # correct SSSR count 205: ok 4156 # ring membership passed 205: ok 4157 # correct SSSR count 205: ok 4158 # ring membership passed 205: ok 4159 # correct SSSR count 205: ok 4160 # ring membership passed 205: ok 4161 # correct SSSR count 205: ok 4162 # ring membership passed 205: ok 4163 # correct SSSR count 205: ok 4164 # ring membership passed 205: ok 4165 # correct SSSR count 205: ok 4166 # ring membership passed 205: ok 4167 # correct SSSR count 205: ok 4168 # ring membership passed 205: ok 4169 # correct SSSR count 205: ok 4170 # ring membership passed 205: ok 4171 # correct SSSR count 205: ok 4172 # ring membership passed 205: ok 4173 # correct SSSR count 205: ok 4174 # ring membership passed 205: ok 4175 # correct SSSR count 205: ok 4176 # ring membership passed 205: ok 4177 # correct SSSR count 205: ok 4178 # ring membership passed 205: ok 4179 # correct SSSR count 205: ok 4180 # ring membership passed 205: ok 4181 # correct SSSR count 205: ok 4182 # ring membership passed 205: ok 4183 # correct SSSR count 205: ok 4184 # ring membership passed 205: ok 4185 # correct SSSR count 205: ok 4186 # ring membership passed 205: ok 4187 # correct SSSR count 205: ok 4188 # ring membership passed 205: ok 4189 # correct SSSR count 205: ok 4190 # ring membership passed 205: ok 4191 # correct SSSR count 205: ok 4192 # ring membership passed 205: ok 4193 # correct SSSR count 205: ok 4194 # ring membership passed 205: ok 4195 # correct SSSR count 205: ok 4196 # ring membership passed 205: ok 4197 # correct SSSR count 205: ok 4198 # ring membership passed 205: ok 4199 # correct ring bond data 205: ok 4200 # correct ring bond data 205: ok 4201 # correct ring bond data 205: ok 4202 # correct ring bond data 205: ok 4203 # correct ring bond data 205: ok 4204 # correct ring bond data 205: ok 4205 # correct ring bond data 205: ok 4206 # correct ring bond data 205: ok 4207 # correct ring bond data 205: ok 4208 # correct ring bond data 205: ok 4209 # correct ring bond data 205: ok 4210 # correct ring bond data 205: ok 4211 # correct ring bond data 205: ok 4212 # correct ring bond data 205: ok 4213 # correct ring bond data 205: ok 4214 # correct ring bond data 205: ok 4215 # correct ring bond data 205: ok 4216 # SSSR size matches reference 205: ok 4217 # correct SSSR count 205: ok 4218 # ring membership passed 205: ok 4219 # correct SSSR count 205: ok 4220 # ring membership passed 205: ok 4221 # correct SSSR count 205: ok 4222 # ring membership passed 205: ok 4223 # correct SSSR count 205: ok 4224 # ring membership passed 205: ok 4225 # correct SSSR count 205: ok 4226 # ring membership passed 205: ok 4227 # correct SSSR count 205: ok 4228 # ring membership passed 205: ok 4229 # correct SSSR count 205: ok 4230 # ring membership passed 205: ok 4231 # correct SSSR count 205: ok 4232 # ring membership passed 205: ok 4233 # correct SSSR count 205: ok 4234 # ring membership passed 205: ok 4235 # correct SSSR count 205: ok 4236 # ring membership passed 205: ok 4237 # correct SSSR count 205: ok 4238 # ring membership passed 205: ok 4239 # correct SSSR count 205: ok 4240 # ring membership passed 205: ok 4241 # correct SSSR count 205: ok 4242 # ring membership passed 205: ok 4243 # correct SSSR count 205: ok 4244 # ring membership passed 205: ok 4245 # correct SSSR count 205: ok 4246 # ring membership passed 205: ok 4247 # correct SSSR count 205: ok 4248 # ring membership passed 205: ok 4249 # correct ring bond data 205: ok 4250 # correct ring bond data 205: ok 4251 # correct ring bond data 205: ok 4252 # correct ring bond data 205: ok 4253 # correct ring bond data 205: ok 4254 # correct ring bond data 205: ok 4255 # correct ring bond data 205: ok 4256 # correct ring bond data 205: ok 4257 # correct ring bond data 205: ok 4258 # correct ring bond data 205: ok 4259 # correct ring bond data 205: ok 4260 # correct ring bond data 205: ok 4261 # correct ring bond data 205: ok 4262 # correct ring bond data 205: ok 4263 # correct ring bond data 205: ok 4264 # correct ring bond data 205: ok 4265 # correct ring bond data 205: ok 4266 # correct ring bond data 205: ok 4267 # SSSR size matches reference 205: ok 4268 # correct SSSR count 205: ok 4269 # ring membership passed 205: ok 4270 # correct SSSR count 205: ok 4271 # ring membership passed 205: ok 4272 # correct SSSR count 205: ok 4273 # ring membership passed 205: ok 4274 # correct SSSR count 205: ok 4275 # ring membership passed 205: ok 4276 # correct SSSR count 205: ok 4277 # ring membership passed 205: ok 4278 # correct SSSR count 205: ok 4279 # ring membership passed 205: ok 4280 # correct SSSR count 205: ok 4281 # ring membership passed 205: ok 4282 # correct SSSR count 205: ok 4283 # ring membership passed 205: ok 4284 # correct SSSR count 205: ok 4285 # ring membership passed 205: ok 4286 # correct SSSR count 205: ok 4287 # ring membership passed 205: ok 4288 # correct SSSR count 205: ok 4289 # ring membership passed 205: ok 4290 # correct SSSR count 205: ok 4291 # ring membership passed 205: ok 4292 # correct SSSR count 205: ok 4293 # ring membership passed 205: ok 4294 # correct SSSR count 205: ok 4295 # ring membership passed 205: ok 4296 # correct SSSR count 205: ok 4297 # ring membership passed 205: ok 4298 # correct SSSR count 205: ok 4299 # ring membership passed 205: ok 4300 # correct SSSR count 205: ok 4301 # ring membership passed 205: ok 4302 # correct ring bond data 205: ok 4303 # correct ring bond data 205: ok 4304 # correct ring bond data 205: ok 4305 # correct ring bond data 205: ok 4306 # correct ring bond data 205: ok 4307 # correct ring bond data 205: ok 4308 # correct ring bond data 205: ok 4309 # correct ring bond data 205: ok 4310 # correct ring bond data 205: ok 4311 # correct ring bond data 205: ok 4312 # correct ring bond data 205: ok 4313 # correct ring bond data 205: ok 4314 # correct ring bond data 205: ok 4315 # correct ring bond data 205: ok 4316 # correct ring bond data 205: ok 4317 # correct ring bond data 205: ok 4318 # correct ring bond data 205: ok 4319 # correct ring bond data 205: ok 4320 # correct ring bond data 205: ok 4321 # SSSR size matches reference 205: ok 4322 # correct SSSR count 205: ok 4323 # ring membership passed 205: ok 4324 # correct SSSR count 205: ok 4325 # ring membership passed 205: ok 4326 # correct SSSR count 205: ok 4327 # ring membership passed 205: ok 4328 # correct SSSR count 205: ok 4329 # ring membership passed 205: ok 4330 # correct SSSR count 205: ok 4331 # ring membership passed 205: ok 4332 # correct SSSR count 205: ok 4333 # ring membership passed 205: ok 4334 # correct SSSR count 205: ok 4335 # ring membership passed 205: ok 4336 # correct SSSR count 205: ok 4337 # ring membership passed 205: ok 4338 # correct SSSR count 205: ok 4339 # ring membership passed 205: ok 4340 # correct SSSR count 205: ok 4341 # ring membership passed 205: ok 4342 # correct SSSR count 205: ok 4343 # ring membership passed 205: ok 4344 # correct SSSR count 205: ok 4345 # ring membership passed 205: ok 4346 # correct SSSR count 205: ok 4347 # ring membership passed 205: ok 4348 # correct SSSR count 205: ok 4349 # ring membership passed 205: ok 4350 # correct SSSR count 205: ok 4351 # ring membership passed 205: ok 4352 # correct SSSR count 205: ok 4353 # ring membership passed 205: ok 4354 # correct SSSR count 205: ok 4355 # ring membership passed 205: ok 4356 # correct SSSR count 205: ok 4357 # ring membership passed 205: ok 4358 # correct ring bond data 205: ok 4359 # correct ring bond data 205: ok 4360 # correct ring bond data 205: ok 4361 # correct ring bond data 205: ok 4362 # correct ring bond data 205: ok 4363 # correct ring bond data 205: ok 4364 # correct ring bond data 205: ok 4365 # correct ring bond data 205: ok 4366 # correct ring bond data 205: ok 4367 # correct ring bond data 205: ok 4368 # correct ring bond data 205: ok 4369 # correct ring bond data 205: ok 4370 # correct ring bond data 205: ok 4371 # correct ring bond data 205: ok 4372 # correct ring bond data 205: ok 4373 # correct ring bond data 205: ok 4374 # correct ring bond data 205: ok 4375 # correct ring bond data 205: ok 4376 # correct ring bond data 205: ok 4377 # correct ring bond data 205: ok 4378 # SSSR size matches reference 205: ok 4379 # correct SSSR count 205: ok 4380 # ring membership passed 205: ok 4381 # correct SSSR count 205: ok 4382 # ring membership passed 205: ok 4383 # correct SSSR count 205: ok 4384 # ring membership passed 205: ok 4385 # correct SSSR count 205: ok 4386 # ring membership passed 205: ok 4387 # correct SSSR count 205: ok 4388 # ring membership passed 205: ok 4389 # correct SSSR count 205: ok 4390 # ring membership passed 205: ok 4391 # correct SSSR count 205: ok 4392 # ring membership passed 205: ok 4393 # correct SSSR count 205: ok 4394 # ring membership passed 205: ok 4395 # correct SSSR count 205: ok 4396 # ring membership passed 205: ok 4397 # correct SSSR count 205: ok 4398 # ring membership passed 205: ok 4399 # correct SSSR count 205: ok 4400 # ring membership passed 205: ok 4401 # correct SSSR count 205: ok 4402 # ring membership passed 205: ok 4403 # correct SSSR count 205: ok 4404 # ring membership passed 205: ok 4405 # correct SSSR count 205: ok 4406 # ring membership passed 205: ok 4407 # correct SSSR count 205: ok 4408 # ring membership passed 205: ok 4409 # correct SSSR count 205: ok 4410 # ring membership passed 205: ok 4411 # correct SSSR count 205: ok 4412 # ring membership passed 205: ok 4413 # correct SSSR count 205: ok 4414 # ring membership passed 205: ok 4415 # correct SSSR count 205: ok 4416 # ring membership passed 205: ok 4417 # correct ring bond data 205: ok 4418 # correct ring bond data 205: ok 4419 # correct ring bond data 205: ok 4420 # correct ring bond data 205: ok 4421 # correct ring bond data 205: ok 4422 # correct ring bond data 205: ok 4423 # correct ring bond data 205: ok 4424 # correct ring bond data 205: ok 4425 # correct ring bond data 205: ok 4426 # correct ring bond data 205: ok 4427 # correct ring bond data 205: ok 4428 # correct ring bond data 205: ok 4429 # correct ring bond data 205: ok 4430 # correct ring bond data 205: ok 4431 # correct ring bond data 205: ok 4432 # correct ring bond data 205: ok 4433 # correct ring bond data 205: ok 4434 # correct ring bond data 205: ok 4435 # correct ring bond data 205: ok 4436 # correct ring bond data 205: ok 4437 # SSSR size matches reference 205: ok 4438 # correct SSSR count 205: ok 4439 # ring membership passed 205: ok 4440 # correct SSSR count 205: ok 4441 # ring membership passed 205: ok 4442 # correct SSSR count 205: ok 4443 # ring membership passed 205: ok 4444 # correct SSSR count 205: ok 4445 # ring membership passed 205: ok 4446 # correct SSSR count 205: ok 4447 # ring membership passed 205: ok 4448 # correct SSSR count 205: ok 4449 # ring membership passed 205: ok 4450 # correct SSSR count 205: ok 4451 # ring membership passed 205: ok 4452 # correct SSSR count 205: ok 4453 # ring membership passed 205: ok 4454 # correct SSSR count 205: ok 4455 # ring membership passed 205: ok 4456 # correct SSSR count 205: ok 4457 # ring membership passed 205: ok 4458 # correct SSSR count 205: ok 4459 # ring membership passed 205: ok 4460 # correct SSSR count 205: ok 4461 # ring membership passed 205: ok 4462 # correct SSSR count 205: ok 4463 # ring membership passed 205: ok 4464 # correct SSSR count 205: ok 4465 # ring membership passed 205: ok 4466 # correct SSSR count 205: ok 4467 # ring membership passed 205: ok 4468 # correct SSSR count 205: ok 4469 # ring membership passed 205: ok 4470 # correct SSSR count 205: ok 4471 # ring membership passed 205: ok 4472 # correct SSSR count 205: ok 4473 # ring membership passed 205: ok 4474 # correct SSSR count 205: ok 4475 # ring membership passed 205: ok 4476 # correct ring bond data 205: ok 4477 # correct ring bond data 205: ok 4478 # correct ring bond data 205: ok 4479 # correct ring bond data 205: ok 4480 # correct ring bond data 205: ok 4481 # correct ring bond data 205: ok 4482 # correct ring bond data 205: ok 4483 # correct ring bond data 205: ok 4484 # correct ring bond data 205: ok 4485 # correct ring bond data 205: ok 4486 # correct ring bond data 205: ok 4487 # correct ring bond data 205: ok 4488 # correct ring bond data 205: ok 4489 # correct ring bond data 205: ok 4490 # correct ring bond data 205: ok 4491 # correct ring bond data 205: ok 4492 # correct ring bond data 205: ok 4493 # correct ring bond data 205: ok 4494 # correct ring bond data 205: ok 4495 # correct ring bond data 205: ok 4496 # correct ring bond data 205: ok 4497 # SSSR size matches reference 205: ok 4498 # correct SSSR count 205: ok 4499 # ring membership passed 205: ok 4500 # correct SSSR count 205: ok 4501 # ring membership passed 205: ok 4502 # correct SSSR count 205: ok 4503 # ring membership passed 205: ok 4504 # correct SSSR count 205: ok 4505 # ring membership passed 205: ok 4506 # correct SSSR count 205: ok 4507 # ring membership passed 205: ok 4508 # correct SSSR count 205: ok 4509 # ring membership passed 205: ok 4510 # correct SSSR count 205: ok 4511 # ring membership passed 205: ok 4512 # correct SSSR count 205: ok 4513 # ring membership passed 205: ok 4514 # correct SSSR count 205: ok 4515 # ring membership passed 205: ok 4516 # correct SSSR count 205: ok 4517 # ring membership passed 205: ok 4518 # correct SSSR count 205: ok 4519 # ring membership passed 205: ok 4520 # correct SSSR count 205: ok 4521 # ring membership passed 205: ok 4522 # correct SSSR count 205: ok 4523 # ring membership passed 205: ok 4524 # correct SSSR count 205: ok 4525 # ring membership passed 205: ok 4526 # correct SSSR count 205: ok 4527 # ring membership passed 205: ok 4528 # correct SSSR count 205: ok 4529 # ring membership passed 205: ok 4530 # correct SSSR count 205: ok 4531 # ring membership passed 205: ok 4532 # correct SSSR count 205: ok 4533 # ring membership passed 205: ok 4534 # correct SSSR count 205: ok 4535 # ring membership passed 205: ok 4536 # correct SSSR count 205: ok 4537 # ring membership passed 205: ok 4538 # correct ring bond data 205: ok 4539 # correct ring bond data 205: ok 4540 # correct ring bond data 205: ok 4541 # correct ring bond data 205: ok 4542 # correct ring bond data 205: ok 4543 # correct ring bond data 205: ok 4544 # correct ring bond data 205: ok 4545 # correct ring bond data 205: ok 4546 # correct ring bond data 205: ok 4547 # correct ring bond data 205: ok 4548 # correct ring bond data 205: ok 4549 # correct ring bond data 205: ok 4550 # correct ring bond data 205: ok 4551 # correct ring bond data 205: ok 4552 # correct ring bond data 205: ok 4553 # correct ring bond data 205: ok 4554 # correct ring bond data 205: ok 4555 # correct ring bond data 205: ok 4556 # correct ring bond data 205: ok 4557 # correct ring bond data 205: ok 4558 # correct ring bond data 205: ok 4559 # SSSR size matches reference 205: ok 4560 # correct SSSR count 205: ok 4561 # ring membership passed 205: ok 4562 # correct SSSR count 205: ok 4563 # ring membership passed 205: ok 4564 # correct SSSR count 205: ok 4565 # ring membership passed 205: ok 4566 # correct SSSR count 205: ok 4567 # ring membership passed 205: ok 4568 # correct SSSR count 205: ok 4569 # ring membership passed 205: ok 4570 # correct SSSR count 205: ok 4571 # ring membership passed 205: ok 4572 # correct SSSR count 205: ok 4573 # ring membership passed 205: ok 4574 # correct SSSR count 205: ok 4575 # ring membership passed 205: ok 4576 # correct SSSR count 205: ok 4577 # ring membership passed 205: ok 4578 # correct SSSR count 205: ok 4579 # ring membership passed 205: ok 4580 # correct SSSR count 205: ok 4581 # ring membership passed 205: ok 4582 # correct SSSR count 205: ok 4583 # ring membership passed 205: ok 4584 # correct SSSR count 205: ok 4585 # ring membership passed 205: ok 4586 # correct SSSR count 205: ok 4587 # ring membership passed 205: ok 4588 # correct SSSR count 205: ok 4589 # ring membership passed 205: ok 4590 # correct SSSR count 205: ok 4591 # ring membership passed 205: ok 4592 # correct SSSR count 205: ok 4593 # ring membership passed 205: ok 4594 # correct SSSR count 205: ok 4595 # ring membership passed 205: ok 4596 # correct SSSR count 205: ok 4597 # ring membership passed 205: ok 4598 # correct SSSR count 205: ok 4599 # ring membership passed 205: ok 4600 # correct ring bond data 205: ok 4601 # correct ring bond data 205: ok 4602 # correct ring bond data 205: ok 4603 # correct ring bond data 205: ok 4604 # correct ring bond data 205: ok 4605 # correct ring bond data 205: ok 4606 # correct ring bond data 205: ok 4607 # correct ring bond data 205: ok 4608 # correct ring bond data 205: ok 4609 # correct ring bond data 205: ok 4610 # correct ring bond data 205: ok 4611 # correct ring bond data 205: ok 4612 # correct ring bond data 205: ok 4613 # correct ring bond data 205: ok 4614 # correct ring bond data 205: ok 4615 # correct ring bond data 205: ok 4616 # correct ring bond data 205: ok 4617 # correct ring bond data 205: ok 4618 # correct ring bond data 205: ok 4619 # correct ring bond data 205: ok 4620 # correct ring bond data 205: ok 4621 # SSSR size matches reference 205: ok 4622 # correct SSSR count 205: ok 4623 # ring membership passed 205: ok 4624 # correct SSSR count 205: ok 4625 # ring membership passed 205: ok 4626 # correct SSSR count 205: ok 4627 # ring membership passed 205: ok 4628 # correct SSSR count 205: ok 4629 # ring membership passed 205: ok 4630 # correct SSSR count 205: ok 4631 # ring membership passed 205: ok 4632 # correct SSSR count 205: ok 4633 # ring membership passed 205: ok 4634 # correct SSSR count 205: ok 4635 # ring membership passed 205: ok 4636 # correct SSSR count 205: ok 4637 # ring membership passed 205: ok 4638 # correct SSSR count 205: ok 4639 # ring membership passed 205: ok 4640 # correct SSSR count 205: ok 4641 # ring membership passed 205: ok 4642 # correct SSSR count 205: ok 4643 # ring membership passed 205: ok 4644 # correct SSSR count 205: ok 4645 # ring membership passed 205: ok 4646 # correct SSSR count 205: ok 4647 # ring membership passed 205: ok 4648 # correct SSSR count 205: ok 4649 # ring membership passed 205: ok 4650 # correct SSSR count 205: ok 4651 # ring membership passed 205: ok 4652 # correct SSSR count 205: ok 4653 # ring membership passed 205: ok 4654 # correct SSSR count 205: ok 4655 # ring membership passed 205: ok 4656 # correct SSSR count 205: ok 4657 # ring membership passed 205: ok 4658 # correct SSSR count 205: ok 4659 # ring membership passed 205: ok 4660 # correct SSSR count 205: ok 4661 # ring membership passed 205: ok 4662 # correct ring bond data 205: ok 4663 # correct ring bond data 205: ok 4664 # correct ring bond data 205: ok 4665 # correct ring bond data 205: ok 4666 # correct ring bond data 205: ok 4667 # correct ring bond data 205: ok 4668 # correct ring bond data 205: ok 4669 # correct ring bond data 205: ok 4670 # correct ring bond data 206: ok 135 # molecule passed tests 206: ok 136 # molecule passed tests 206: ok 137 # molecule passed tests 206: ok 138 # molecule passed tests 206: ok 139 # molecule passed tests 206: ok 140 # molecule passed tests 206: ok 141 # molecule passed tests 206: ok 142 # molecule passed tests 206: ok 143 # molecule passed tests 206: ok 144 # molecule passed tests 206: ok 145 # molecule passed tests 206: ok 146 # molecule passed tests 206: ok 147 # molecule passed tests 206: ok 148 # molecule passed tests 206: ok 149 # molecule passed tests 206: ok 150 # molecule passed tests 206: ok 151 # molecule passed tests 206: ok 152 # molecule passed tests 206: ok 153 # molecule passed tests 206: ok 154 # molecule passed tests 206: ok 155 # molecule passed tests 206: ok 156 # molecule passed tests 206: ok 157 # molecule passed tests 206: ok 158 # molecule passed tests 206: ok 159 # molecule passed tests 206: ok 160 # molecule passed tests 206: ok 161 # molecule passed tests 206: ok 162 # molecule passed tests 206: ok 163 # molecule passed tests 206: ok 164 # molecule passed tests 206: ok 165 # molecule passed tests 206: ok 166 # molecule passed tests 206: ok 167 # molecule passed tests 206: ok 168 # molecule passed tests 206: ok 169 # molecule passed tests 206: ok 170 # molecule passed tests 206: ok 171 # molecule passed tests 206: ok 172 # molecule passed tests 206: ok 173 # molecule passed tests 206: ok 174 # molecule passed tests 206: ok 175 # molecule passed tests 206: ok 176 # molecule passed tests 206: ok 177 # molecule passed tests 206: ok 178 # molecule passed tests 206: ok 179 # molecule passed tests 206: ok 180 # molecule passed tests 206: ok 181 # molecule passed tests 206: ok 182 # molecule passed tests 206: ok 183 # molecule passed tests 206: ok 184 # molecule passed tests 206: ok 185 # molecule passed tests 206: ok 186 # molecule passed tests 206: ok 187 # molecule passed tests 206: ok 188 # molecule passed tests 206: ok 189 # molecule passed tests 206: ok 190 # molecule passed tests 206: ok 191 # molecule passed tests 206: ok 192 # molecule passed tests 206: ok 193 # molecule passed tests 206: ok 194 # molecule passed tests 206: ok 195 # molecule passed tests 206: ok 196 # molecule passed tests 206: ok 197 # molecule passed tests 206: ok 198 # molecule passed tests 206: ok 199 # molecule passed tests 206: ok 200 # molecule passed tests 206: ok 201 # molecule passed tests 206: ok 202 # molecule passed tests 206: ok 203 # molecule passed tests 206: ok 204 # molecule passed tests 206: ok 205 # molecule passed tests 206: ok 206 # molecule passed tests 206: ok 207 # molecule passed tests 206: ok 208 # molecule passed tests 206: ok 209 # molecule passed tests 206: ok 210 # molecule passed tests 206: ok 211 # molecule passed tests 206: ok 212 # molecule passed tests 206: ok 213 # molecule passed tests 206: ok 214 # molecule passed tests 206: ok 215 # molecule passed tests 206: ok 216 # molecule passed tests 206: ok 217 # molecule passed tests 206: ok 218 # molecule passed tests 206: ok 219 # molecule passed tests 206: ok 220 # molecule passed tests 206: ok 221 # molecule passed tests 206: ok 222 # molecule passed tests 206: ok 223 # molecule passed tests 206: ok 224 # molecule passed tests 206: ok 225 # molecule passed tests 206: ok 226 # molecule passed tests 206: ok 227 # molecule passed tests 206: ok 228 # molecule passed tests 206: ok 229 # molecule passed tests 206: ok 230 # molecule passed tests 206: ok 231 # molecule passed tests 206: ok 232 # molecule passed tests 206: ok 233 # molecule passed tests 206: ok 234 # molecule passed tests 206: ok 235 # molecule passed tests 206: ok 236 # molecule passed tests 206: ok 237 # molecule passed tests 206: ok 238 # molecule passed tests 206: ok 239 # molecule passed tests 206: ok 240 # molecule passed tests 206: ok 241 # molecule passed tests 206: ok 242 # molecule passed tests 206: ok 243 # molecule passed tests 206: ok 244 # molecule passed tests 206: ok 245 # molecule passed tests 206: ok 246 # molecule passed tests 206: ok 247 # molecule passed tests 206: ok 248 # molecule passed tests 206: ok 249 # molecule passed tests 206: ok 250 # molecule passed tests 206: ok 251 # molecule passed tests 206: ok 252 # molecule passed tests 206: ok 253 # molecule passed tests 206: ok 254 # molecule passed tests 206: ok 255 # molecule passed tests 206: ok 256 # molecule passed tests 206: ok 257 # molecule passed tests 206: ok 258 # molecule passed tests 206: ok 259 # molecule passed tests 206: ok 260 # molecule passed tests 206: ok 261 # molecule passed tests 206: ok 262 # molecule passed tests 206: ok 263 # molecule passed tests 206: ok 264 # molecule passed tests 206: ok 265 # molecule passed tests 206: ok 266 # molecule passed tests 206: ok 267 # molecule passed tests 206: ok 268 # molecule passed tests 206: ok 269 # molecule passed tests 206: ok 270 # molecule passed tests 206: ok 271 # molecule passed tests 206: ok 272 # molecule passed tests 206: 1..272 208: # Testing SMILES self-matching using SMARTS... 208: ok 1 # SMARTS matched the SMILES molecule 208: ok 2 # SMARTS matched the SMILES molecule 208: ok 3 # SMARTS matched the SMILES molecule 208: ok 4 # SMARTS matched the SMILES molecule 208: ok 5 # SMARTS matched the SMILES molecule 208: ok 6 # SMARTS matched the SMILES molecule 208: ok 7 # SMARTS matched the SMILES molecule 208: ok 8 # SMARTS matched the SMILES molecule 208: ok 9 # SMARTS matched the SMILES molecule 208: ok 10 # SMARTS matched the SMILES molecule 208: ok 11 # SMARTS matched the SMILES molecule 208: ok 12 # SMARTS matched the SMILES molecule 208: ok 13 # SMARTS matched the SMILES molecule 208: ok 14 # SMARTS matched the SMILES molecule 208: ok 15 # SMARTS matched the SMILES molecule 208: ok 16 # SMARTS matched the SMILES molecule 208: ok 17 # SMARTS matched the SMILES molecule 208: ok 18 # SMARTS matched the SMILES molecule 208: ok 19 # SMARTS matched the SMILES molecule 208: ok 20 # SMARTS matched the SMILES molecule 208: ok 21 # SMARTS matched the SMILES molecule 208: ok 22 # SMARTS matched the SMILES molecule 208: ok 23 # SMARTS matched the SMILES molecule 208: ok 24 # SMARTS matched the SMILES molecule 208: ok 25 # SMARTS matched the SMILES molecule 208: ok 26 # SMARTS matched the SMILES molecule 208: ok 27 # SMARTS matched the SMILES molecule 208: ok 28 # SMARTS matched the SMILES molecule 208: ok 29 # SMARTS matched the SMILES molecule 208: ok 30 # SMARTS matched the SMILES molecule 208: ok 31 # SMARTS matched the SMILES molecule 208: ok 32 # SMARTS matched the SMILES molecule 208: ok 33 # SMARTS matched the SMILES molecule 208: ok 34 # SMARTS matched the SMILES molecule 208: ok 35 # SMARTS matched the SMILES molecule 208: ok 36 # SMARTS matched the SMILES molecule 208: ok 37 # SMARTS matched the SMILES molecule 208: ok 38 # SMARTS matched the SMILES molecule 208: ok 39 # SMARTS matched the SMILES molecule 208: ok 40 # SMARTS matched the SMILES molecule 208: ok 41 # SMARTS matched the SMILES molecule 208: ok 42 # SMARTS matched the SMILES molecule 208: ok 43 # SMARTS matched the SMILES molecule 208: ok 44 # SMARTS matched the SMILES molecule 208: ok 45 # SMARTS matched the SMILES molecule 208: ok 46 # SMARTS matched the SMILES molecule 208: ok 47 # SMARTS matched the SMILES molecule 208: ok 48 # SMARTS matched the SMILES molecule 208: ok 49 # SMARTS matched the SMILES molecule 208: ok 50 # SMARTS matched the SMILES molecule 208: ok 51 # SMARTS matched the SMILES molecule 208: ok 52 # SMARTS matched the SMILES molecule 208: ok 53 # SMARTS matched the SMILES molecule 208: ok 54 # SMARTS matched the SMILES molecule 208: ok 55 # SMARTS matched the SMILES molecule 208: ok 56 # SMARTS matched the SMILES molecule 208: ok 57 # SMARTS matched the SMILES molecule 208: ok 58 # SMARTS matched the SMILES molecule 208: ok 59 # SMARTS matched the SMILES molecule 208: ok 60 # SMARTS matched the SMILES molecule 208: ok 61 # SMARTS matched the SMILES molecule 208: ok 62 # SMARTS matched the SMILES molecule 208: ok 63 # SMARTS matched the SMILES molecule 208: ok 64 # SMARTS matched the SMILES molecule 208: ok 65 # SMARTS matched the SMILES molecule 208: ok 66 # SMARTS matched the SMILES molecule 208: ok 67 # SMARTS matched the SMILES molecule 208: ok 68 # SMARTS matched the SMILES molecule 208: ok 69 # SMARTS matched the SMILES molecule 208: ok 70 # SMARTS matched the SMILES molecule 208: ok 71 # SMARTS matched the SMILES molecule 208: ok 72 # SMARTS matched the SMILES molecule 208: ok 73 # SMARTS matched the SMILES molecule 208: ok 74 # SMARTS matched the SMILES molecule 208: ok 75 # SMARTS matched the SMILES molecule 208: ok 76 # SMARTS matched the SMILES molecule 208: ok 77 # SMARTS matched the SMILES molecule 208: ok 78 # SMARTS matched the SMILES molecule 208: ok 79 # SMARTS matched the SMILES molecule 208: ok 80 # SMARTS matched the SMILES molecule 208: ok 81 # SMARTS matched the SMILES molecule 208: ok 82 # SMARTS matched the SMILES molecule 208: ok 83 # SMARTS matched the SMILES molecule 208: ok 84 # SMARTS matched the SMILES molecule 208: ok 85 # SMARTS matched the SMILES molecule 208: ok 86 # SMARTS matched the SMILES molecule 208: ok 87 # SMARTS matched the SMILES molecule 208: ok 88 # SMARTS matched the SMILES molecule 208: ok 89 # SMARTS matched the SMILES molecule 208: ok 90 # SMARTS matched the SMILES molecule 208: ok 91 # SMARTS matched the SMILES molecule 208: ok 92 # SMARTS matched the SMILES molecule 208: ok 93 # SMARTS matched the SMILES molecule 208: ok 94 # SMARTS matched the SMILES molecule 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 1) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 2) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 3) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 4) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 5) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 6) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 7) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 8) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 9) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 10) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 11) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 12) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 13) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 14) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 15) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 16) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 17) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 18) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 19) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 20) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 21) 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file 202: Problems reading a HETATM or ATOM record. 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 22) 202: # Unit tests for OBMol 202: ok 1 202: ok 2! 202: ok 3! 202: ok 4! 202: ok 5! 202: ok 6! 202: ok 7! 202: ok 8! 202: 1..6 183/229 Test #202: test_pdbreadfile_4 ............... Passed 0.25 sec 209: # Testing unit cell transformations ... 209: 1..12 209: ok 1 # a distance 209: ok 2 # b distance 209: ok 3 # c distance 209: ok 4 # alpha angle 209: ok 5 # beta angle 209: ok 6 # gamma angle 209: ok 7 # a distance 209: ok 8 # b distance 209: ok 9 # c distance 209: ok 10 # a angle 209: ok 11 # beta angle 209: ok 12 # gamma angle 209: # Testing unit cell coordinate functions ... 209: 13..24 209: ok 13 # wrapped cartesian x 209: ok 14 # wrapped cartesian y 209: ok 15 # wrapped cartesian z 209: ok 16 # wrapped fractional x 209: ok 17 # wrapped fractional y 209: ok 18 # wrapped fractional z 209: ok 19 # cart2frac x 209: ok 20 # cart2frac y 209: ok 21 # cart2frac z 209: ok 22 # frac2cart x 209: ok 23 # frac2cart y 209: ok 24 # frac2cart z 209: # cell volume 45.64 209: # lattice type 2 209: # cell volume 45.64 209: # lattice type 2 184/229 Test #209: test_unitcell_1 .................. Passed 0.20 sec 203: # Asp 203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O 203: ok 1 203: #pH = 3.9 : [NH3+]C(CC(=O)[O-])C(=O)O 203: ok 2 203: #pH = 7.4 : [NH3+]C(CC(=O)[O-])C(=O)[O-] 203: ok 3 203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-] 203: ok 4 203: # Glu 203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O 203: ok 5 203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] 203: #pH = 7.4 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] 203: ok 6 203: #pH = 13.0 : NC(CCC(=O)[O-])C(=O)[O-] 203: ok 7 203: # His 203: #pH = 1.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)O 203: ok 8 203: #pH = 5.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)[O-] 203: ok 9 203: #pH = 7.4 : [NH3+]C(Cc1nc[nH]c1)C(=O)[O-] 203: ok 10 203: #pH = 13.0 : NC(Cc1nc[nH]c1)C(=O)[O-] 203: ok 11 203: # Lys 203: #pH = 1.0 : [NH3+]C(CCCC[NH3+])C(=O)O 203: ok 12 203: #pH = 7.4 : [NH3+]C(CCCC[NH3+])C(=O)[O-] 203: ok 13 203: #pH = 9.0 : [NH3+]C(CCCC[NH3+])C(=O)[O-] 203: #pH = 13.0 : NC(CCCCN)C(=O)[O-] 203: ok 14 203: # Tyr 203: #pH = 1.0 : [NH3+]C(Cc1ccc(O)cc1)C(=O)O 203: ok 15 203: #pH = 7.4 : [NH3+]C(Cc1ccc(O)cc1)C(=O)[O-] 203: ok 16 203: #pH = 10.05 : NC(Cc1ccc(O)cc1)C(=O)[O-] 203: ok 17 203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-] 203: ok 18 203: # Arg 203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O 203: ok 19 203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-] 203: ok 20 203: #pH = 11.0 : NC(CCCNC(=[NH2+])N)C(=O)[O-] 203: ok 21 203: #pH = 13.0 : NC(CCCNC(=N)N)C(=O)[O-] 203: ok 22 203: # Gly-Gly 203: #pH = 1.0 : [NH3+]CC(=O)NCC(=O)O 203: ok 23 203: #pH = 7.4 : [NH3+]CC(=O)NCC(=O)[O-] 203: ok 24 203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] 203: ok 25 203: 1..25 185/229 Test #203: test_phmodel_1 ................... Passed 0.24 sec 201: # Unit tests for OBMol 201: ok 1 201: ok 2! 201: ok 3! 201: ok 4! 201: ok 5! 201: ok 6! 201: ok 7! 201: ok 8! 201: 1..6 186/229 Test #201: test_pdbreadfile_3 ............... Passed 0.25 sec 179: ok 1 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 210: # Unit tests for OBMol 210: ok 1 210: ok 2! 210: ok 3! 210: ok 4! 210: ok 5! 210: 1..5 181: ok 1 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: ok 1 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : cudpas.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: ok 1 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : cudpas.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 204: # Unit tests for OBResidue 204: ok 1 204: ok 2 204: ok 3 204: ok 4 # ALA 204: ok 5 # ARG 204: ok 6 # ASN 204: ok 7 # ASP 204: ok 8 # CYS 204: ok 9 # GLU 204: ok 10 # GLN 204: ok 11 # GLY 204: ok 12 # HIS 204: ok 13 # ILE 204: ok 14 # LEU 204: ok 15 # LYS 204: ok 16 # MET 204: ok 17 # PHE 204: ok 18 # PRO 204: ok 19 # SER 204: ok 20 # THR 204: ok 21 # TRP 204: ok 22 # TYR 204: ok 23 # VAL 204: ok 24 # A 204: ok 25 # C 204: ok 26 # G 204: ok 27 # T 204: ok 28 # U 204: ============================== 204: *** Open Babel Warning in ParseSmiles 204: Failed to kekulize aromatic SMILES 204: 204: ok 29 # found ligand, not residue c1ccccc1 204: ok 30 # found ligand, not residue c1cccn[H]1 204: ok 31 # found ligand, not residue CC(=O)CCN 204: ok 32 # ALA VAL 204: ok 33 # CYS LEU 204: 1..33 214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 217: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 187/229 Test #206: test_smartstest_1 ................ Passed 0.23 sec 188/229 Test #210: test_cmlreadfile_1 ............... Passed 0.19 sec test 223 Start 223: pybindtest_bindings 223: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_bindings.cmake" 223: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 223: Test timeout computed to be: 1500 test 224 Start 224: pybindtest__pybel 224: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" 224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 224: Test timeout computed to be: 1500 test 225 Start 225: pybindtest_example 225: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" 225: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 225: Test timeout computed to be: 1500 test 226 Start 226: pybindtest_obconv_writers 226: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" 226: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 226: Test timeout computed to be: 1500 test 227 Start 227: pybindtest_cdjsonformat 227: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" 227: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 227: Test timeout computed to be: 1500 test 228 Start 228: pybindtest_pcjsonformat 228: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" 228: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 228: Test timeout computed to be: 1500 test 229 Start 229: pybindtest_roundtrip 229: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" 229: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 229: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta2_176.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta6_177.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tcw_im1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tez_hdf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfj_dka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfz_869.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tg5_645.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgv_5ud.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgy_r1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tha_t33.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thc_fl9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thl_0db.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thz_326.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tip_f6p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_lpe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_pfs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjp_hpf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tka_n3t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkb_n1t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkc_m6t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkd_d3t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkt_h12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkx_gwb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkz_h16.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl1_h18.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl3_h20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl8_ai3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_f89.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1to9_hmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tou_b1v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tow_crz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqs_sso.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqu_gha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqv_sse.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqw_blt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsl_a15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tve_178.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvo_frz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tw3_ert.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1twn_ver.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1txi_tx5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tzc_pa5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0h_onm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0y_pa7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u19_htg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1d_181.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1e_182.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1f_183.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1g_bbb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1x_hha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u21_p2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_gox.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_lag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u33_lm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3q_272.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3r_338.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3s_797.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3t_ccb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3w_fxy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4g_hpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4m_h3s.sdf 61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9q_186.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ubw_gpp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1udu_cia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_oxn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_unl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf5_cdt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf8_ing.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uh0_mgc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhe_nsn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhh_czp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhj_czb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhk_czn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhl_mei.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uip_pur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk0_frm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk1_frq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uki_537.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umc_4mv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umg_2fp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uml_fr4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ump_sqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unb_pn1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ung_alh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unh_ixm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uob_pnn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uom_pti.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uou_cmu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1upj_u01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uqs_gmm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1urw_i1p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1usn_in9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ut6_a8n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utt_cp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utz_pf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu7_bi2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu9_bi3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uum_afi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uuo_brf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv5_brw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv6_cce.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvt_i48.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvu_dch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uw6_nct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwf_deg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwt_gtl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyc_pu7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyd_pu8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uye_pu9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyf_pu1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyh_pu0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyi_puz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyk_pux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uym_pu3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyr_d1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uys_h1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uz1_ifl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uzw_cdh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v08_ntz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v0o_inr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1a_kdg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1j_fa3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1k_3fp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2h_gun.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2o_anh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v39_m7g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3q_2di.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3x_d76.sdf 174: ok 519 # charge 174: ok 520 # charge 174: ok 521 # charge 174: ok 522 # charge 174: ok 523 # charge 174: ok 524 # charge 174: ok 525 # charge 174: ok 526 # charge 174: ok 527 # charge 174: ok 528 # charge 174: ok 529 # charge 174: ok 530 # charge 174: ok 531 # charge 174: ok 532 # charge 174: ok 533 # charge 174: ok 534 # charge 174: ok 535 # dipole 174: ok 536 # charge 174: ok 537 # charge 174: ok 538 # charge 174: ok 539 # charge 174: ok 540 # charge 174: ok 541 # charge 174: ok 542 # charge 174: ok 543 # charge 174: ok 544 # charge 174: ok 545 # charge 174: ok 546 # charge 174: ok 547 # charge 174: ok 548 # charge 174: ok 549 # charge 174: ok 550 # charge 174: ok 551 # charge 174: ok 552 # charge 174: ok 553 # charge 174: ok 554 # charge 174: ok 555 # charge 174: ok 556 # charge 174: ok 557 # charge 174: ok 558 # charge 174: ok 559 # charge 174: ok 560 # charge 174: ok 561 # charge 174: ok 562 # charge 174: ok 563 # dipole 174: ok 564 # charge 174: ok 565 # charge 174: ok 566 # charge 174: ok 567 # charge 174: ok 568 # charge 174: ok 569 # charge 174: ok 570 # charge 174: ok 571 # charge 174: ok 572 # charge 174: ok 573 # charge 174: ok 574 # charge 174: ok 575 # charge 174: ok 576 # charge 174: ok 577 # charge 174: ok 578 # charge 174: ok 579 # charge 174: ok 580 # charge 174: ok 581 # charge 174: ok 582 # charge 174: ok 583 # charge 174: ok 584 # charge 174: ok 585 # charge 174: ok 586 # charge 174: ok 587 # charge 174: ok 588 # charge 174: ok 589 # charge 174: ok 590 # charge 174: ok 591 # charge 174: ok 592 # charge 174: ok 593 # charge 174: ok 594 # charge 174: ok 595 # charge 174: ok 596 # charge 174: ok 597 # charge 174: ok 598 # charge 174: ok 599 # charge 174: ok 600 # charge 174: ok 601 # charge 174: ok 602 # charge 174: ok 603 # charge 174: ok 604 # charge 174: ok 605 # charge 174: ok 606 # charge 174: ok 607 # charge 174: ok 608 # charge 174: ok 609 # charge 174: ok 610 # charge 174: ok 611 # charge 174: ok 612 # charge 174: ok 613 # charge 174: ok 614 # charge 174: ok 615 # charge 174: ok 616 # charge 174: ok 617 # charge 174: ok 618 # charge 174: ok 619 # charge 174: ok 620 # charge 174: ok 621 # charge 174: ok 622 # charge 174: ok 623 # charge 174: ok 624 # charge 174: ok 625 # charge 174: ok 626 # charge 174: 1..626 177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) 177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00) 177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01) 177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01) 177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00) 177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00) 177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00) 177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01) 177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01) 177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00) 177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00) 177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09) 177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08) 177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12) 177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00) 177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00) 177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08) 177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06) 177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01) 177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00) 177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00) 177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07) 177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00) 177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03) 177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07) 177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00) 177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00) 177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00) 177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11) 177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01) 177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00) 177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) 177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) 177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) 177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) 177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) 177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) 177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01) 177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03) 177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00) 177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00) 177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00) 177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04) 177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13) 177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00) 177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03) 177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01) 177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00) 177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00) 177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03) 177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01) 177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02) 177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02) 177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00) 177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00) 177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00) 177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04) 177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11) 177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00) 177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00) 177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00) 177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01) 177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01) 177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00) 177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00) 177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00) 177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03) 177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02) 177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00) 177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01) 177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00) 177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00) 177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) 177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) 177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) 177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) 177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) 177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) 177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00) 177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06) 177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00) 177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00) 177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06) 177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00) 177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00) 177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00) 177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05) 177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00) 177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00) 177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04) 177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00) 177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00) 177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00) 177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03) 177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00) 177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00) 177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08) 177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00) 177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00) 177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00) 177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06) 177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05) 177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04) 177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00) 177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00) 177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05) 177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01) 177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05) 177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00) 177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00) 177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24) 177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) 177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) 177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) 177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) 177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05) 177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03) 177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06) 177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00) 177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00) 177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61) 177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56) 177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01) 177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00) 177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00) 177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13) 177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03) 177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03) 177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00) 177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00) 177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25) 177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21) 177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04) 177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00) 177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00) 177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10) 177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28) 177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00) 177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00) 177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00) 177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16) 177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16) 177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01) 177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) 177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) 185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) 185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) 185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) 185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) 185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) 185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) 185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) 185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) 185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) 185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) 185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) 185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) 185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) 185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) 185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) 185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) 185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) 185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) 185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) 185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) 185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) 185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) 185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) 185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) 185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) 185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) 185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) 185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) 185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) 185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) 185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) 185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) 185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) 185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) 185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) 185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) 185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) 185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) 185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) 185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) 185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) 185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) 185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) 185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) 185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) 185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) 185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) 185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) 185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) 185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) 185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) 185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) 185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) 185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) 185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) 185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) 185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) 185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) 185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) 185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) 185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) 185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) 185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) 185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) 185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) 185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) 185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) 185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) 185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) 185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) 185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) 185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) 185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) 185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) 185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) 185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) 185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) 185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) 185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) 185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) 185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) 185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) 185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) 185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) 185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) 185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) 185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) 185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) 185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) 185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) 185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) 185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) 185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) 185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) 185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) 185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) 185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) 185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) 185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) 185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) 185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) 185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) 185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) 185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) 185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) 185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) 185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) 185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) 185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) 185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) 185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) 185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) 185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) 185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) 185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) 185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) 185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) 185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) 185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) 185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) 194: ok 15001 194: ok 15002 194: ok 15003 194: ok 15004 194: ok 15005 194: ok 15006 194: ok 15007 194: ok 15008 194: ok 15009 194: ok 15010 194: ok 15011 194: ok 15012 194: ok 15013 194: ok 15014 194: ok 15015 194: ok 15016 194: ok 15017 194: ok 15018 194: ok 15019 194: ok 15020 194: ok 15021 194: ok 15022 194: ok 15023 194: ok 15024 194: ok 15025 194: ok 15026 194: ok 15027 194: ok 15028 194: ok 15029 194: ok 15030 194: ok 15031 194: ok 15032 194: ok 15033 194: ok 15034 194: ok 15035 194: ok 15036 194: ok 15037 194: ok 15038 194: ok 15039 194: ok 15040 194: ok 15041 194: ok 15042 194: ok 15043 194: ok 15044 194: ok 15045 194: ok 15046 194: ok 15047 194: ok 15048 194: ok 15049 194: ok 15050 194: ok 15051 194: ok 15052 194: ok 15053 194: ok 15054 194: ok 15055 194: ok 15056 194: ok 15057 194: ok 15058 194: ok 15059 194: ok 15060 194: ok 15061 194: ok 15062 194: ok 15063 194: ok 15064 194: ok 15065 194: ok 15066 194: ok 15067 194: ok 15068 194: ok 15069 194: ok 15070 194: ok 15071 194: ok 15072 194: ok 15073 194: ok 15074 194: ok 15075 194: ok 15076 194: ok 15077 194: ok 15078 194: ok 15079 194: ok 15080 194: ok 15081 194: ok 15082 194: ok 15083 194: ok 15084 194: ok 15085 194: ok 15086 194: ok 15087 194: ok 15088 194: ok 15089 194: ok 15090 194: ok 15091 194: ok 15092 194: ok 15093 194: ok 15094 194: ok 15095 194: ok 15096 194: ok 15097 194: ok 15098 194: ok 15099 194: ok 15100 194: ok 15101 194: ok 15102 194: ok 15103 194: ok 15104 194: ok 15105 194: ok 15106 194: ok 15107 194: ok 15108 194: ok 15109 194: ok 15110 194: ok 15111 194: ok 15112 194: ok 15113 194: ok 15114 194: ok 15115 194: ok 15116 194: ok 15117 194: ok 15118 194: ok 15119 194: ok 15120 194: ok 15121 194: ok 15122 194: ok 15123 194: ok 15124 194: ok 15125 194: ok 15126 194: ok 15127 194: ok 15128 194: ok 15129 194: ok 15130 194: ok 15131 194: ok 15132 194: ok 15133 194: ok 15134 194: ok 15135 194: ok 15136 194: ok 15137 194: ok 15138 194: ok 15139 194: ok 15140 194: ok 15141 194: ok 15142 194: ok 15143 194: ok 15144 194: ok 15145 194: ok 15146 194: ok 15147 194: ok 15148 194: ok 15149 194: ok 15150 194: ok 15151 194: ok 15152 194: ok 15153 194: ok 15154 194: ok 15155 194: ok 15156 194: ok 15157 194: ok 15158 194: ok 15159 194: ok 15160 194: ok 15161 194: ok 15162 194: ok 15163 194: ok 15164 194: ok 15165 194: ok 15166 194: ok 15167 194: ok 15168 194: ok 15169 194: ok 15170 194: ok 15171 194: ok 15172 194: ok 15173 194: ok 15174 194: ok 15175 194: ok 15176 194: ok 15177 194: ok 15178 194: ok 15179 194: ok 15180 194: ok 15181 194: ok 15182 194: ok 15183 194: ok 15184 194: ok 15185 194: ok 15186 194: ok 15187 194: ok 15188 194: ok 15189 194: ok 15190 194: ok 15191 194: ok 15192 194: ok 15193 194: ok 15194 194: ok 15195 194: ok 15196 194: ok 15197 194: ok 15198 194: ok 15199 194: ok 15200 194: ok 15201 194: ok 15202 194: ok 15203 194: ok 15204 194: ok 15205 194: ok 15206 194: ok 15207 194: ok 15208 194: ok 15209 194: ok 15210 194: ok 15211 194: ok 15212 194: ok 15213 194: ok 15214 194: ok 15215 194: ok 15216 194: ok 15217 194: ok 15218 194: ok 15219 194: ok 15220 194: ok 15221 194: ok 15222 194: ok 15223 194: ok 15224 194: ok 15225 194: ok 15226 194: ok 15227 194: ok 15228 194: ok 15229 194: ok 15230 194: ok 15231 194: ok 15232 194: ok 15233 194: ok 15234 194: ok 15235 194: ok 15236 194: ok 15237 194: ok 15238 194: ok 15239 194: ok 15240 194: ok 15241 194: ok 15242 194: ok 15243 194: ok 15244 194: ok 15245 194: ok 15246 194: ok 15247 194: ok 15248 194: ok 15249 194: ok 15250 194: ok 15251 194: ok 15252 194: ok 15253 194: ok 15254 194: ok 15255 194: ok 15256 194: ok 15257 194: ok 15258 194: ok 15259 194: ok 15260 194: ok 15261 194: ok 15262 194: ok 15263 194: ok 15264 194: ok 15265 194: ok 15266 194: ok 15267 194: ok 15268 194: ok 15269 194: ok 15270 194: ok 15271 194: ok 15272 194: ok 15273 194: ok 15274 194: ok 15275 194: ok 15276 194: ok 15277 194: ok 15278 194: ok 15279 194: ok 15280 194: ok 15281 194: ok 15282 194: ok 15283 194: ok 15284 194: ok 15285 194: ok 15286 194: ok 15287 194: ok 15288 194: ok 15289 194: ok 15290 194: ok 15291 194: ok 15292 194: ok 15293 194: ok 15294 194: ok 15295 194: ok 15296 194: ok 15297 194: ok 15298 194: ok 15299 194: ok 15300 194: ok 15301 194: ok 15302 194: ok 15303 194: ok 15304 194: ok 15305 194: ok 15306 194: ok 15307 194: ok 15308 194: ok 15309 194: ok 15310 194: ok 15311 194: ok 15312 194: ok 15313 194: ok 15314 194: ok 15315 194: ok 15316 194: ok 15317 194: ok 15318 194: ok 15319 194: ok 15320 194: ok 15321 194: ok 15322 194: ok 15323 194: ok 15324 194: ok 15325 194: ok 15326 194: ok 15327 194: ok 15328 194: ok 15329 194: ok 15330 194: ok 15331 194: ok 15332 194: ok 15333 194: ok 15334 194: ok 15335 194: ok 15336 194: ok 15337 194: ok 15338 194: ok 15339 194: ok 15340 194: ok 15341 194: ok 15342 194: ok 15343 194: ok 15344 194: ok 15345 194: ok 15346 194: ok 15347 194: ok 15348 194: ok 15349 194: ok 15350 194: ok 15351 194: ok 15352 194: ok 15353 194: ok 15354 194: ok 15355 194: ok 15356 194: ok 15357 194: ok 15358 194: ok 15359 194: ok 15360 194: ok 15361 194: ok 15362 194: ok 15363 194: ok 15364 194: ok 15365 194: ok 15366 194: ok 15367 194: ok 15368 194: ok 15369 194: ok 15370 194: ok 15371 194: ok 15372 194: ok 15373 194: ok 15374 194: ok 15375 194: ok 15376 194: ok 15377 194: ok 15378 194: ok 15379 194: ok 15380 194: ok 15381 194: ok 15382 194: ok 15383 194: ok 15384 194: ok 15385 194: ok 15386 194: ok 15387 194: ok 15388 194: ok 15389 194: ok 15390 194: ok 15391 194: ok 15392 194: ok 15393 194: ok 15394 194: ok 15395 194: ok 15396 194: ok 15397 194: ok 15398 194: ok 15399 194: ok 15400 194: ok 15401 194: ok 15402 194: ok 15403 194: ok 15404 194: ok 15405 194: ok 15406 194: ok 15407 194: ok 15408 194: ok 15409 194: ok 15410 194: ok 15411 194: ok 15412 194: ok 15413 194: ok 15414 194: ok 15415 194: ok 15416 194: ok 15417 194: ok 15418 194: ok 15419 194: ok 15420 194: ok 15421 194: ok 15422 194: ok 15423 194: ok 15424 194: ok 15425 194: ok 15426 194: ok 15427 194: ok 15428 194: ok 15429 194: ok 15430 194: ok 15431 194: ok 15432 194: ok 15433 194: ok 15434 194: ok 15435 194: ok 15436 194: ok 15437 194: ok 15438 194: ok 15439 194: ok 15440 194: ok 15441 194: ok 15442 194: ok 15443 194: ok 15444 194: ok 15445 194: ok 15446 194: ok 15447 194: ok 15448 194: ok 15449 194: ok 15450 194: ok 15451 194: ok 15452 194: ok 15453 194: ok 15454 194: ok 15455 194: ok 15456 194: ok 15457 194: ok 15458 194: ok 15459 194: ok 15460 194: ok 15461 194: ok 15462 194: ok 15463 194: ok 15464 194: ok 15465 194: ok 15466 194: ok 15467 194: ok 15468 194: ok 15469 194: ok 15470 194: ok 15471 194: ok 15472 194: ok 15473 194: ok 15474 194: ok 15475 194: ok 15476 194: ok 15477 194: ok 15478 194: ok 15479 194: ok 15480 194: ok 15481 194: ok 15482 194: ok 15483 194: ok 15484 194: ok 15485 194: ok 15486 194: ok 15487 194: ok 15488 194: ok 15489 194: ok 15490 194: ok 15491 194: ok 15492 194: ok 15493 194: ok 15494 194: ok 15495 194: ok 15496 194: ok 15497 194: ok 15498 194: ok 15499 194: ok 15500 194: ok 15501 194: ok 15502 194: ok 15503 194: ok 15504 194: ok 15505 194: ok 15506 194: ok 15507 194: ok 15508 194: ok 15509 194: ok 15510 194: ok 15511 194: ok 15512 194: ok 15513 194: ok 15514 194: ok 15515 194: ok 15516 194: ok 15517 194: ok 15518 194: ok 15519 194: ok 15520 194: ok 15521 194: ok 15522 194: ok 15523 194: ok 15524 194: ok 15525 194: ok 15526 194: ok 15527 194: ok 15528 194: ok 15529 194: ok 15530 194: ok 15531 194: ok 15532 194: ok 15533 194: ok 15534 194: ok 15535 194: ok 15536 194: ok 15537 194: ok 15538 194: ok 15539 194: ok 15540 194: ok 15541 194: ok 15542 194: ok 15543 194: ok 15544 194: ok 15545 194: ok 15546 194: ok 15547 194: ok 15548 194: ok 15549 194: ok 15550 194: ok 15551 194: ok 15552 194: ok 15553 194: ok 15554 194: ok 15555 194: ok 15556 194: ok 15557 194: ok 15558 194: ok 15559 194: ok 15560 194: ok 15561 194: ok 15562 194: ok 15563 194: ok 15564 194: ok 15565 194: ok 15566 194: ok 15567 194: ok 15568 194: ok 15569 194: ok 15570 194: ok 15571 194: ok 15572 194: ok 15573 194: ok 15574 194: ok 15575 194: ok 15576 194: ok 15577 194: ok 15578 194: ok 15579 194: ok 15580 194: ok 15581 194: ok 15582 194: ok 15583 194: ok 15584 194: ok 15585 194: ok 15586 194: ok 15587 194: ok 15588 194: ok 15589 194: ok 15590 194: ok 15591 194: ok 15592 194: ok 15593 194: ok 15594 194: ok 15595 194: ok 15596 194: ok 15597 194: ok 15598 194: ok 15599 194: ok 15600 194: ok 15601 194: ok 15602 194: ok 15603 194: ok 15604 194: ok 15605 194: ok 15606 194: ok 15607 194: ok 15608 194: ok 15609 194: ok 15610 194: ok 15611 194: ok 15612 194: ok 15613 194: ok 15614 194: ok 15615 194: ok 15616 194: ok 15617 194: ok 15618 194: ok 15619 194: ok 15620 194: ok 15621 194: ok 15622 194: ok 15623 194: ok 15624 194: ok 15625 194: ok 15626 194: ok 15627 194: ok 15628 194: ok 15629 194: ok 15630 194: ok 15631 194: ok 15632 194: ok 15633 194: ok 15634 194: ok 15635 194: ok 15636 194: ok 15637 194: ok 15638 194: ok 15639 194: ok 15640 194: ok 15641 194: ok 15642 194: ok 15643 194: ok 15644 194: ok 15645 194: ok 15646 194: ok 15647 194: ok 15648 194: ok 15649 194: ok 15650 194: ok 15651 194: ok 15652 194: ok 15653 194: ok 15654 194: ok 15655 194: ok 15656 194: ok 15657 194: ok 15658 194: ok 15659 194: ok 15660 194: ok 15661 194: ok 15662 194: ok 15663 194: ok 15664 194: ok 15665 194: ok 15666 194: ok 15667 194: ok 15668 194: ok 15669 194: ok 15670 194: ok 15671 194: ok 15672 194: ok 15673 194: ok 15674 194: ok 15675 194: ok 15676 194: ok 15677 194: ok 15678 194: ok 15679 194: ok 15680 194: ok 15681 194: ok 15682 194: ok 15683 194: ok 15684 194: ok 15685 194: ok 15686 194: ok 15687 194: ok 15688 194: ok 15689 194: ok 15690 194: ok 15691 194: ok 15692 194: ok 15693 194: ok 15694 194: ok 15695 194: ok 15696 194: ok 15697 194: ok 15698 194: ok 15699 194: ok 15700 194: ok 15701 194: ok 15702 194: ok 15703 194: ok 15704 194: ok 15705 194: ok 15706 194: ok 15707 194: ok 15708 194: ok 15709 194: ok 15710 194: ok 15711 194: ok 15712 194: ok 15713 194: ok 15714 194: ok 15715 194: ok 15716 194: ok 15717 194: ok 15718 194: ok 15719 194: ok 15720 194: ok 15721 194: ok 15722 194: ok 15723 194: ok 15724 194: ok 15725 194: ok 15726 194: ok 15727 194: ok 15728 194: ok 15729 194: ok 15730 194: ok 15731 194: ok 15732 194: ok 15733 194: ok 15734 194: ok 15735 194: ok 15736 194: ok 15737 194: ok 15738 194: ok 15739 194: ok 15740 194: ok 15741 194: ok 15742 194: ok 15743 194: ok 15744 194: ok 15745 194: ok 15746 194: ok 15747 194: ok 15748 194: ok 15749 194: ok 15750 194: ok 15751 194: ok 15752 194: ok 15753 194: ok 15754 194: ok 15755 194: ok 15756 194: ok 15757 194: ok 15758 194: ok 15759 194: ok 15760 194: ok 15761 194: ok 15762 194: ok 15763 194: ok 15764 194: ok 15765 194: ok 15766 194: ok 15767 194: ok 15768 194: ok 15769 194: ok 15770 194: ok 15771 194: ok 15772 194: ok 15773 194: ok 15774 194: ok 15775 194: ok 15776 194: ok 15777 194: ok 15778 194: ok 15779 194: ok 15780 194: ok 15781 194: ok 15782 194: ok 15783 194: ok 15784 194: ok 15785 194: ok 15786 194: ok 15787 194: ok 15788 194: ok 15789 194: ok 15790 194: ok 15791 194: ok 15792 194: ok 15793 194: ok 15794 194: ok 15795 194: ok 15796 194: ok 15797 194: ok 15798 194: ok 15799 194: ok 15800 194: ok 15801 194: ok 15802 194: ok 15803 194: ok 15804 194: ok 15805 194: ok 15806 194: ok 15807 194: ok 15808 194: ok 15809 194: ok 15810 194: ok 15811 194: ok 15812 194: ok 15813 194: ok 15814 194: ok 15815 194: ok 15816 194: ok 15817 194: ok 15818 194: ok 15819 194: ok 15820 194: ok 15821 194: ok 15822 194: ok 15823 194: ok 15824 194: ok 15825 194: ok 15826 194: ok 15827 194: ok 15828 194: ok 15829 194: ok 15830 194: ok 15831 194: ok 15832 194: ok 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ok 15976 194: ok 15977 194: ok 15978 194: ok 15979 194: ok 15980 194: ok 15981 194: ok 15982 194: ok 15983 194: ok 15984 194: ok 15985 194: ok 15986 194: ok 15987 194: ok 15988 194: ok 15989 194: ok 15990 194: ok 15991 194: ok 15992 194: ok 15993 194: ok 15994 194: ok 15995 194: ok 15996 194: ok 15997 194: ok 15998 194: ok 15999 194: ok 16000 194: ok 16001 194: ok 16002 194: ok 16003 194: ok 16004 194: ok 16005 194: ok 16006 194: ok 16007 194: ok 16008 194: ok 16009 194: ok 16010 194: ok 16011 194: ok 16012 194: ok 16013 194: ok 16014 194: ok 16015 194: ok 16016 194: ok 16017 194: ok 16018 194: ok 16019 194: ok 16020 194: ok 16021 194: ok 16022 194: ok 16023 194: ok 16024 194: ok 16025 194: ok 16026 194: ok 16027 194: ok 16028 194: ok 16029 194: ok 16030 194: ok 16031 194: ok 16032 194: ok 16033 194: ok 16034 194: ok 16035 194: ok 16036 194: ok 16037 194: ok 16038 194: ok 16039 194: ok 16040 194: ok 16041 194: ok 16042 194: ok 16043 194: ok 16044 194: ok 16045 194: ok 16046 194: ok 16047 194: ok 16048 194: ok 16049 194: ok 16050 194: ok 16051 194: ok 16052 194: ok 16053 194: ok 16054 194: ok 16055 194: ok 16056 194: ok 16057 194: ok 16058 194: ok 16059 194: ok 16060 194: ok 16061 194: ok 16062 194: ok 16063 194: ok 16064 194: ok 16065 194: ok 16066 194: ok 16067 194: ok 16068 194: ok 16069 194: ok 16070 194: ok 16071 194: ok 16072 194: ok 16073 194: ok 16074 194: ok 16075 194: ok 16076 194: ok 16077 194: ok 16078 194: ok 16079 194: ok 16080 194: ok 16081 194: ok 16082 194: ok 16083 194: ok 16084 194: ok 16085 194: ok 16086 194: ok 16087 194: ok 16088 194: ok 16089 194: ok 16090 194: ok 16091 194: ok 16092 194: ok 16093 194: ok 16094 194: ok 16095 194: ok 16096 194: ok 16097 194: ok 16098 194: ok 16099 194: ok 16100 194: ok 16101 194: ok 16102 194: ok 16103 194: ok 16104 194: ok 16105 194: ok 16106 194: ok 16107 194: ok 16108 194: ok 16109 194: ok 16110 194: ok 16111 194: ok 16112 194: ok 16113 194: ok 16114 194: ok 16115 194: ok 16116 194: ok 16117 194: ok 16118 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ok 16190 194: ok 16191 194: ok 16192 194: ok 16193 194: ok 16194 194: ok 16195 194: ok 16196 194: ok 16197 194: ok 16198 194: ok 16199 194: ok 16200 194: ok 16201 194: ok 16202 194: ok 16203 194: ok 16204 194: ok 16205 194: ok 16206 194: ok 16207 194: ok 16208 194: ok 16209 194: ok 16210 194: ok 16211 194: ok 16212 194: ok 16213 194: ok 16214 194: ok 16215 194: ok 16216 194: ok 16217 194: ok 16218 194: ok 16219 194: ok 16220 194: ok 16221 194: ok 16222 194: ok 16223 194: ok 16224 194: ok 16225 194: ok 16226 194: ok 16227 194: ok 16228 194: ok 16229 194: ok 16230 194: ok 16231 194: ok 16232 194: ok 16233 194: ok 16234 194: ok 16235 194: ok 16236 194: ok 16237 194: ok 16238 194: ok 16239 194: ok 16240 194: ok 16241 194: ok 16242 194: ok 16243 194: ok 16244 194: ok 16245 194: ok 16246 194: ok 16247 194: ok 16248 194: ok 16249 194: ok 16250 194: ok 16251 194: ok 16252 194: ok 16253 194: ok 16254 194: ok 16255 194: ok 16256 194: ok 16257 194: ok 16258 194: ok 16259 194: ok 16260 194: ok 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ok 16404 194: ok 16405 194: ok 16406 194: ok 16407 194: ok 16408 194: ok 16409 194: ok 16410 194: ok 16411 194: ok 16412 194: ok 16413 194: ok 16414 194: ok 16415 194: ok 16416 194: ok 16417 194: ok 16418 194: ok 16419 194: ok 16420 194: ok 16421 194: ok 16422 194: ok 16423 194: ok 16424 194: ok 16425 194: ok 16426 194: ok 16427 194: ok 16428 194: ok 16429 194: ok 16430 194: ok 16431 194: ok 16432 194: ok 16433 194: ok 16434 194: ok 16435 194: ok 16436 194: ok 16437 194: ok 16438 194: ok 16439 194: ok 16440 194: ok 16441 194: ok 16442 194: ok 16443 194: ok 16444 194: ok 16445 194: ok 16446 194: ok 16447 194: ok 16448 194: ok 16449 194: ok 16450 194: ok 16451 194: ok 16452 194: ok 16453 194: ok 16454 194: ok 16455 194: ok 16456 194: ok 16457 194: ok 16458 194: ok 16459 194: ok 16460 194: ok 16461 194: ok 16462 194: ok 16463 194: ok 16464 194: ok 16465 194: ok 16466 194: ok 16467 194: ok 16468 194: ok 16469 194: ok 16470 194: ok 16471 194: ok 16472 194: ok 16473 194: ok 16474 194: ok 16475 194: ok 16476 194: ok 16477 194: ok 16478 194: ok 16479 194: ok 16480 194: ok 16481 194: ok 16482 194: ok 16483 194: ok 16484 194: ok 16485 194: ok 16486 194: ok 16487 194: ok 16488 194: ok 16489 194: ok 16490 194: ok 16491 194: ok 16492 194: ok 16493 194: ok 16494 194: ok 16495 194: ok 16496 194: ok 16497 194: ok 16498 194: ok 16499 194: ok 16500 194: ok 16501 194: ok 16502 194: ok 16503 194: ok 16504 194: ok 16505 194: ok 16506 194: ok 16507 194: ok 16508 194: ok 16509 194: ok 16510 194: ok 16511 194: ok 16512 194: ok 16513 194: ok 16514 194: ok 16515 194: ok 16516 194: ok 16517 194: ok 16518 194: ok 16519 194: ok 16520 194: ok 16521 194: ok 16522 194: ok 16523 194: ok 16524 194: ok 16525 194: ok 16526 194: ok 16527 194: ok 16528 194: ok 16529 194: ok 16530 194: ok 16531 194: ok 16532 194: ok 16533 194: ok 16534 194: ok 16535 194: ok 16536 194: ok 16537 194: ok 16538 194: ok 16539 194: ok 16540 194: ok 16541 194: ok 16542 194: ok 16543 194: ok 16544 194: ok 16545 194: ok 16546 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ok 16618 194: ok 16619 194: ok 16620 194: ok 16621 194: ok 16622 194: ok 16623 194: ok 16624 194: ok 16625 194: ok 16626 194: ok 16627 194: ok 16628 194: ok 16629 194: ok 16630 194: ok 16631 194: ok 16632 194: ok 16633 194: ok 16634 194: ok 16635 194: ok 16636 194: ok 16637 194: ok 16638 194: ok 16639 194: ok 16640 194: ok 16641 194: ok 16642 194: ok 16643 194: ok 16644 194: ok 16645 194: ok 16646 194: ok 16647 194: ok 16648 194: ok 16649 194: ok 16650 194: ok 16651 194: ok 16652 194: ok 16653 194: ok 16654 194: ok 16655 194: ok 16656 194: ok 16657 194: ok 16658 194: ok 16659 194: ok 16660 194: ok 16661 194: ok 16662 194: ok 16663 194: ok 16664 194: ok 16665 194: ok 16666 194: ok 16667 194: ok 16668 194: ok 16669 194: ok 16670 194: ok 16671 194: ok 16672 194: ok 16673 194: ok 16674 194: ok 16675 194: ok 16676 194: ok 16677 194: ok 16678 194: ok 16679 194: ok 16680 194: ok 16681 194: ok 16682 194: ok 16683 194: ok 16684 194: ok 16685 194: ok 16686 194: ok 16687 194: ok 16688 194: ok 16689 194: ok 16690 194: ok 16691 194: ok 16692 194: ok 16693 194: ok 16694 194: ok 16695 194: ok 16696 194: ok 16697 194: ok 16698 194: ok 16699 194: ok 16700 194: ok 16701 194: ok 16702 194: ok 16703 194: ok 16704 194: ok 16705 194: ok 16706 194: ok 16707 194: ok 16708 194: ok 16709 194: ok 16710 194: ok 16711 194: ok 16712 194: ok 16713 194: ok 16714 194: ok 16715 194: ok 16716 194: ok 16717 194: ok 16718 194: ok 16719 194: ok 16720 194: ok 16721 194: ok 16722 194: ok 16723 194: ok 16724 194: ok 16725 194: ok 16726 194: ok 16727 194: ok 16728 194: ok 16729 194: ok 16730 194: ok 16731 194: ok 16732 194: ok 16733 194: ok 16734 194: ok 16735 194: ok 16736 194: ok 16737 194: ok 16738 194: ok 16739 194: ok 16740 194: ok 16741 194: ok 16742 194: ok 16743 194: ok 16744 194: ok 16745 194: ok 16746 194: ok 16747 194: ok 16748 194: ok 16749 194: ok 16750 194: ok 16751 194: ok 16752 194: ok 16753 194: ok 16754 194: ok 16755 194: ok 16756 194: ok 16757 194: ok 16758 194: ok 16759 194: ok 16760 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ok 16832 194: ok 16833 194: ok 16834 194: ok 16835 194: ok 16836 194: ok 16837 194: ok 16838 194: ok 16839 194: ok 16840 194: ok 16841 194: ok 16842 194: ok 16843 194: ok 16844 194: ok 16845 194: ok 16846 194: ok 16847 194: ok 16848 194: ok 16849 194: ok 16850 194: ok 16851 194: ok 16852 194: ok 16853 194: ok 16854 194: ok 16855 194: ok 16856 194: ok 16857 194: ok 16858 194: ok 16859 194: ok 16860 194: ok 16861 194: ok 16862 194: ok 16863 194: ok 16864 194: ok 16865 194: ok 16866 194: ok 16867 194: ok 16868 194: ok 16869 194: ok 16870 194: ok 16871 194: ok 16872 194: ok 16873 194: ok 16874 194: ok 16875 194: ok 16876 194: ok 16877 194: ok 16878 194: ok 16879 194: ok 16880 194: ok 16881 194: ok 16882 194: ok 16883 194: ok 16884 194: ok 16885 194: ok 16886 194: ok 16887 194: ok 16888 194: ok 16889 194: ok 16890 194: ok 16891 194: ok 16892 194: ok 16893 194: ok 16894 194: ok 16895 194: ok 16896 194: ok 16897 194: ok 16898 194: ok 16899 194: ok 16900 194: ok 16901 194: ok 16902 194: ok 16903 194: ok 16904 194: ok 16905 194: ok 16906 194: ok 16907 194: ok 16908 194: ok 16909 194: ok 16910 194: ok 16911 194: ok 16912 194: ok 16913 194: ok 16914 194: ok 16915 194: ok 16916 194: ok 16917 194: ok 16918 194: ok 16919 194: ok 16920 194: ok 16921 194: ok 16922 194: ok 16923 194: ok 16924 194: ok 16925 194: ok 16926 194: ok 16927 194: ok 16928 194: ok 16929 194: ok 16930 194: ok 16931 194: ok 16932 194: ok 16933 194: ok 16934 194: ok 16935 194: ok 16936 194: ok 16937 194: ok 16938 194: ok 16939 194: ok 16940 194: ok 16941 194: ok 16942 194: ok 16943 194: ok 16944 194: ok 16945 194: ok 16946 194: ok 16947 194: ok 16948 194: ok 16949 194: ok 16950 194: ok 16951 194: ok 16952 194: ok 16953 194: ok 16954 194: ok 16955 194: ok 16956 194: ok 16957 194: ok 16958 194: ok 16959 194: ok 16960 194: ok 16961 194: ok 16962 194: ok 16963 194: ok 16964 194: ok 16965 194: ok 16966 194: ok 16967 194: ok 16968 194: ok 16969 194: ok 16970 194: ok 16971 194: ok 16972 194: ok 16973 194: ok 16974 194: ok 16975 194: ok 16976 194: ok 16977 194: ok 16978 194: ok 16979 194: ok 16980 194: ok 16981 194: ok 16982 194: ok 16983 194: ok 16984 194: ok 16985 194: ok 16986 194: ok 16987 194: ok 16988 194: ok 16989 194: ok 16990 194: ok 16991 194: ok 16992 194: ok 16993 194: ok 16994 194: ok 16995 194: ok 16996 194: ok 16997 194: ok 16998 194: ok 16999 194: ok 17000 194: ok 17001 194: ok 17002 194: ok 17003 194: ok 17004 194: ok 17005 194: ok 17006 194: ok 17007 194: ok 17008 194: ok 17009 194: ok 17010 194: ok 17011 194: ok 17012 194: ok 17013 194: ok 17014 194: ok 17015 194: ok 17016 194: ok 17017 194: ok 17018 194: ok 17019 194: ok 17020 194: ok 17021 194: ok 17022 194: ok 17023 194: ok 17024 194: ok 17025 194: ok 17026 194: ok 17027 194: ok 17028 194: ok 17029 194: ok 17030 194: ok 17031 194: ok 17032 194: ok 17033 194: ok 17034 194: ok 17035 194: ok 17036 194: ok 17037 194: ok 17038 194: ok 17039 194: ok 17040 194: ok 17041 194: ok 17042 194: ok 17043 194: ok 17044 194: ok 17045 194: ok 17046 194: ok 17047 194: ok 17048 194: ok 17049 194: ok 17050 194: ok 17051 194: ok 17052 194: ok 17053 194: ok 17054 194: ok 17055 194: ok 17056 194: ok 17057 194: ok 17058 194: ok 17059 194: ok 17060 194: ok 17061 194: ok 17062 194: ok 17063 194: ok 17064 194: ok 17065 194: ok 17066 194: ok 17067 194: ok 17068 194: ok 17069 194: ok 17070 194: ok 17071 194: ok 17072 194: ok 17073 194: ok 17074 194: ok 17075 194: ok 17076 194: ok 17077 194: ok 17078 194: ok 17079 194: ok 17080 194: ok 17081 194: ok 17082 194: ok 17083 194: ok 17084 194: ok 17085 194: ok 17086 194: ok 17087 194: ok 17088 194: ok 17089 194: ok 17090 194: ok 17091 194: ok 17092 194: ok 17093 194: ok 17094 194: ok 17095 194: ok 17096 194: ok 17097 194: ok 17098 194: ok 17099 194: ok 17100 194: ok 17101 194: ok 17102 194: ok 17103 194: ok 17104 194: ok 17105 194: ok 17106 194: ok 17107 194: ok 17108 194: ok 17109 194: ok 17110 194: ok 17111 194: ok 17112 194: ok 17113 194: ok 17114 194: ok 17115 194: ok 17116 194: ok 17117 194: ok 17118 194: ok 17119 194: ok 17120 194: ok 17121 194: ok 17122 194: ok 17123 194: ok 17124 194: ok 17125 194: ok 17126 194: ok 17127 194: ok 17128 194: ok 17129 194: ok 17130 194: ok 17131 194: ok 17132 194: ok 17133 194: ok 17134 194: ok 17135 194: ok 17136 194: ok 17137 194: ok 17138 194: ok 17139 194: ok 17140 194: ok 17141 194: ok 17142 194: ok 17143 194: ok 17144 194: ok 17145 194: ok 17146 194: ok 17147 194: ok 17148 194: ok 17149 194: ok 17150 194: ok 17151 194: ok 17152 194: ok 17153 194: ok 17154 194: ok 17155 194: ok 17156 194: ok 17157 194: ok 17158 194: ok 17159 194: ok 17160 194: ok 17161 194: ok 17162 194: ok 17163 194: ok 17164 194: ok 17165 194: ok 17166 194: ok 17167 194: ok 17168 194: ok 17169 194: ok 17170 194: ok 17171 194: ok 17172 194: ok 17173 194: ok 17174 194: ok 17175 194: ok 17176 194: ok 17177 194: ok 17178 194: ok 17179 194: ok 17180 194: ok 17181 194: ok 17182 194: ok 17183 194: ok 17184 194: ok 17185 194: ok 17186 194: ok 17187 194: ok 17188 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ok 17260 194: ok 17261 194: ok 17262 194: ok 17263 194: ok 17264 194: ok 17265 194: ok 17266 194: ok 17267 194: ok 17268 194: ok 17269 194: ok 17270 194: ok 17271 194: ok 17272 194: ok 17273 194: ok 17274 194: ok 17275 194: ok 17276 194: ok 17277 194: ok 17278 194: ok 17279 194: ok 17280 194: ok 17281 194: ok 17282 194: ok 17283 194: ok 17284 194: ok 17285 194: ok 17286 194: ok 17287 194: ok 17288 194: ok 17289 194: ok 17290 194: ok 17291 194: ok 17292 194: ok 17293 194: ok 17294 194: ok 17295 194: ok 17296 194: ok 17297 194: ok 17298 194: ok 17299 194: ok 17300 194: ok 17301 194: ok 17302 194: ok 17303 194: ok 17304 194: ok 17305 194: ok 17306 194: ok 17307 194: ok 17308 194: ok 17309 194: ok 17310 194: ok 17311 194: ok 17312 194: ok 17313 194: ok 17314 194: ok 17315 194: ok 17316 194: ok 17317 194: ok 17318 194: ok 17319 194: ok 17320 194: ok 17321 194: ok 17322 194: ok 17323 194: ok 17324 194: ok 17325 194: ok 17326 194: ok 17327 194: ok 17328 194: ok 17329 194: ok 17330 194: ok 17331 194: ok 17332 194: ok 17333 194: ok 17334 194: ok 17335 194: ok 17336 194: ok 17337 194: ok 17338 194: ok 17339 194: ok 17340 194: ok 17341 194: ok 17342 194: ok 17343 194: ok 17344 194: ok 17345 194: ok 17346 194: ok 17347 194: ok 17348 194: ok 17349 194: ok 17350 194: ok 17351 194: ok 17352 194: ok 17353 194: ok 17354 194: ok 17355 194: ok 17356 194: ok 17357 194: ok 17358 194: ok 17359 194: ok 17360 194: ok 17361 194: ok 17362 194: ok 17363 194: ok 17364 194: ok 17365 194: ok 17366 194: ok 17367 194: ok 17368 194: ok 17369 194: ok 17370 194: ok 17371 194: ok 17372 194: ok 17373 194: ok 17374 194: ok 17375 194: ok 17376 194: ok 17377 194: ok 17378 194: ok 17379 194: ok 17380 194: ok 17381 194: ok 17382 194: ok 17383 194: ok 17384 194: ok 17385 194: ok 17386 194: ok 17387 194: ok 17388 194: ok 17389 194: ok 17390 194: ok 17391 194: ok 17392 194: ok 17393 194: ok 17394 194: ok 17395 194: ok 17396 194: ok 17397 194: ok 17398 194: ok 17399 194: ok 17400 194: ok 17401 194: ok 17402 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ok 17474 194: ok 17475 194: ok 17476 194: ok 17477 194: ok 17478 194: ok 17479 194: ok 17480 194: ok 17481 194: ok 17482 194: ok 17483 194: ok 17484 194: ok 17485 194: ok 17486 194: ok 17487 194: ok 17488 194: ok 17489 194: ok 17490 194: ok 17491 194: ok 17492 194: ok 17493 194: ok 17494 194: ok 17495 194: ok 17496 194: ok 17497 194: ok 17498 194: ok 17499 194: ok 17500 194: ok 17501 194: ok 17502 194: ok 17503 194: ok 17504 194: ok 17505 194: ok 17506 194: ok 17507 194: ok 17508 194: ok 17509 194: ok 17510 194: ok 17511 194: ok 17512 194: ok 17513 194: ok 17514 194: ok 17515 194: ok 17516 194: ok 17517 194: ok 17518 194: ok 17519 194: ok 17520 194: ok 17521 194: ok 17522 194: ok 17523 194: ok 17524 194: ok 17525 194: ok 17526 194: ok 17527 194: ok 17528 194: ok 17529 194: ok 17530 194: ok 17531 194: ok 17532 194: ok 17533 194: ok 17534 194: ok 17535 194: ok 17536 194: ok 17537 194: ok 17538 194: ok 17539 194: ok 17540 194: ok 17541 194: ok 17542 194: ok 17543 194: ok 17544 194: ok 17545 194: ok 17546 194: ok 17547 194: ok 17548 194: ok 17549 194: ok 17550 194: ok 17551 194: ok 17552 194: ok 17553 194: ok 17554 194: ok 17555 194: ok 17556 194: ok 17557 194: ok 17558 194: ok 17559 194: ok 17560 194: ok 17561 194: ok 17562 194: ok 17563 194: ok 17564 194: ok 17565 194: ok 17566 194: ok 17567 194: ok 17568 194: ok 17569 194: ok 17570 194: ok 17571 194: ok 17572 194: ok 17573 194: ok 17574 194: ok 17575 194: ok 17576 194: ok 17577 194: ok 17578 194: ok 17579 194: ok 17580 194: ok 17581 194: ok 17582 194: ok 17583 194: ok 17584 194: ok 17585 194: ok 17586 194: ok 17587 194: ok 17588 194: ok 17589 194: ok 17590 194: ok 17591 194: ok 17592 194: ok 17593 194: ok 17594 194: ok 17595 194: ok 17596 194: ok 17597 194: ok 17598 194: ok 17599 194: ok 17600 194: ok 17601 194: ok 17602 194: ok 17603 194: ok 17604 194: ok 17605 194: ok 17606 194: ok 17607 194: ok 17608 194: ok 17609 194: ok 17610 194: ok 17611 194: ok 17612 194: ok 17613 194: ok 17614 194: ok 17615 194: ok 17616 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ok 17688 194: ok 17689 194: ok 17690 194: ok 17691 194: ok 17692 194: ok 17693 194: ok 17694 194: ok 17695 194: ok 17696 194: ok 17697 194: ok 17698 194: ok 17699 194: ok 17700 194: ok 17701 194: ok 17702 194: ok 17703 194: ok 17704 194: ok 17705 194: ok 17706 194: ok 17707 194: ok 17708 194: ok 17709 194: ok 17710 194: ok 17711 194: ok 17712 194: ok 17713 194: ok 17714 194: ok 17715 194: ok 17716 194: ok 17717 194: ok 17718 194: ok 17719 194: ok 17720 194: ok 17721 194: ok 17722 194: ok 17723 194: ok 17724 194: ok 17725 194: ok 17726 194: ok 17727 194: ok 17728 194: ok 17729 194: ok 17730 194: ok 17731 194: ok 17732 194: ok 17733 194: ok 17734 194: ok 17735 194: ok 17736 194: ok 17737 194: ok 17738 194: ok 17739 194: ok 17740 194: ok 17741 194: ok 17742 194: ok 17743 194: ok 17744 194: ok 17745 194: ok 17746 194: ok 17747 194: ok 17748 194: ok 17749 194: ok 17750 194: ok 17751 194: ok 17752 194: ok 17753 194: ok 17754 194: ok 17755 194: ok 17756 194: ok 17757 194: ok 17758 194: ok 17759 194: ok 17760 194: ok 17761 194: ok 17762 194: ok 17763 194: ok 17764 194: ok 17765 194: ok 17766 194: ok 17767 194: ok 17768 194: ok 17769 194: ok 17770 194: ok 17771 194: ok 17772 194: ok 17773 194: ok 17774 194: ok 17775 194: ok 17776 194: ok 17777 194: ok 17778 194: ok 17779 194: ok 17780 194: ok 17781 194: ok 17782 194: ok 17783 194: ok 17784 194: ok 17785 194: ok 17786 194: ok 17787 194: ok 17788 194: ok 17789 194: ok 17790 194: ok 17791 194: ok 17792 194: ok 17793 194: ok 17794 194: ok 17795 194: ok 17796 194: ok 17797 194: ok 17798 194: ok 17799 194: ok 17800 194: ok 17801 194: ok 17802 194: ok 17803 194: ok 17804 194: ok 17805 194: ok 17806 194: ok 17807 194: ok 17808 194: ok 17809 194: ok 17810 194: ok 17811 194: ok 17812 194: ok 17813 194: ok 17814 194: ok 17815 194: ok 17816 194: ok 17817 194: ok 17818 194: ok 17819 194: ok 17820 194: ok 17821 194: ok 17822 194: ok 17823 194: ok 17824 194: ok 17825 194: ok 17826 194: ok 17827 194: ok 17828 194: ok 17829 194: ok 17830 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ok 17902 194: ok 17903 194: ok 17904 194: ok 17905 194: ok 17906 194: ok 17907 194: ok 17908 194: ok 17909 194: ok 17910 194: ok 17911 194: ok 17912 194: ok 17913 194: ok 17914 194: ok 17915 194: ok 17916 194: ok 17917 194: ok 17918 194: ok 17919 194: ok 17920 194: ok 17921 194: ok 17922 194: ok 17923 194: ok 17924 194: ok 17925 194: ok 17926 194: ok 17927 194: ok 17928 194: ok 17929 194: ok 17930 194: ok 17931 194: ok 17932 194: ok 17933 194: ok 17934 194: ok 17935 194: ok 17936 194: ok 17937 194: ok 17938 194: ok 17939 194: ok 17940 194: ok 17941 194: ok 17942 194: ok 17943 194: ok 17944 194: ok 17945 194: ok 17946 194: ok 17947 194: ok 17948 194: ok 17949 194: ok 17950 194: ok 17951 194: ok 17952 194: ok 17953 194: ok 17954 194: ok 17955 194: ok 17956 194: ok 17957 194: ok 17958 194: ok 17959 194: ok 17960 194: ok 17961 194: ok 17962 194: ok 17963 194: ok 17964 194: ok 17965 194: ok 17966 194: ok 17967 194: ok 17968 194: ok 17969 194: ok 17970 194: ok 17971 194: ok 17972 194: ok 17973 194: ok 17974 194: ok 17975 194: ok 17976 194: ok 17977 194: ok 17978 194: ok 17979 194: ok 17980 194: ok 17981 194: ok 17982 194: ok 17983 194: ok 17984 194: ok 17985 194: ok 17986 194: ok 17987 194: ok 17988 194: ok 17989 194: ok 17990 194: ok 17991 194: ok 17992 194: ok 17993 194: ok 17994 194: ok 17995 194: ok 17996 194: ok 17997 194: ok 17998 194: ok 17999 194: ok 18000 194: ok 18001 194: ok 18002 194: ok 18003 194: ok 18004 194: ok 18005 194: ok 18006 194: ok 18007 194: ok 18008 194: ok 18009 194: ok 18010 194: ok 18011 194: ok 18012 194: ok 18013 194: ok 18014 194: ok 18015 194: ok 18016 194: ok 18017 194: ok 18018 194: ok 18019 194: ok 18020 194: ok 18021 194: ok 18022 194: ok 18023 194: ok 18024 194: ok 18025 194: ok 18026 194: ok 18027 194: ok 18028 194: ok 18029 194: ok 18030 194: ok 18031 194: ok 18032 194: ok 18033 194: ok 18034 194: ok 18035 194: ok 18036 194: ok 18037 194: ok 18038 194: ok 18039 194: ok 18040 194: ok 18041 194: ok 18042 194: ok 18043 194: ok 18044 194: ok 18045 194: ok 18046 194: ok 18047 194: ok 18048 194: ok 18049 194: ok 18050 194: ok 18051 194: ok 18052 194: ok 18053 194: ok 18054 194: ok 18055 194: ok 18056 194: ok 18057 194: ok 18058 194: ok 18059 194: ok 18060 194: ok 18061 194: ok 18062 194: ok 18063 194: ok 18064 194: ok 18065 194: ok 18066 194: ok 18067 194: ok 18068 194: ok 18069 194: ok 18070 194: ok 18071 194: ok 18072 194: ok 18073 194: ok 18074 194: ok 18075 194: ok 18076 194: ok 18077 194: ok 18078 194: ok 18079 194: ok 18080 194: ok 18081 194: ok 18082 194: ok 18083 194: ok 18084 194: ok 18085 194: ok 18086 194: ok 18087 194: ok 18088 194: ok 18089 194: ok 18090 194: ok 18091 194: ok 18092 194: ok 18093 194: ok 18094 194: ok 18095 194: ok 18096 194: ok 18097 194: ok 18098 194: ok 18099 194: ok 18100 194: ok 18101 194: ok 18102 194: ok 18103 194: ok 18104 194: ok 18105 194: ok 18106 194: ok 18107 194: ok 18108 194: ok 18109 194: ok 18110 194: ok 18111 194: ok 18112 194: ok 18113 194: ok 18114 194: ok 18115 194: ok 18116 194: ok 18117 194: ok 18118 194: ok 18119 194: ok 18120 194: ok 18121 194: ok 18122 194: ok 18123 194: ok 18124 194: ok 18125 194: ok 18126 194: ok 18127 194: ok 18128 194: ok 18129 194: ok 18130 194: ok 18131 194: ok 18132 194: ok 18133 194: ok 18134 194: ok 18135 194: ok 18136 194: ok 18137 194: ok 18138 194: ok 18139 194: ok 18140 194: ok 18141 194: ok 18142 194: ok 18143 194: ok 18144 194: ok 18145 194: ok 18146 194: ok 18147 194: ok 18148 194: ok 18149 194: ok 18150 194: ok 18151 194: ok 18152 194: ok 18153 194: ok 18154 194: ok 18155 194: ok 18156 194: ok 18157 194: ok 18158 194: ok 18159 194: ok 18160 194: ok 18161 194: ok 18162 194: ok 18163 194: ok 18164 194: ok 18165 194: ok 18166 194: ok 18167 194: ok 18168 194: ok 18169 194: ok 18170 194: ok 18171 194: ok 18172 194: ok 18173 194: ok 18174 194: ok 18175 194: ok 18176 194: ok 18177 194: ok 18178 194: ok 18179 194: ok 18180 194: ok 18181 194: ok 18182 194: ok 18183 194: ok 18184 194: ok 18185 194: ok 18186 194: ok 18187 194: ok 18188 194: ok 18189 194: ok 18190 194: ok 18191 194: ok 18192 194: ok 18193 194: ok 18194 194: ok 18195 194: ok 18196 194: ok 18197 194: ok 18198 194: ok 18199 194: ok 18200 194: ok 18201 194: ok 18202 194: ok 18203 194: ok 18204 194: ok 18205 194: ok 18206 194: ok 18207 194: ok 18208 194: ok 18209 194: ok 18210 194: ok 18211 194: ok 18212 194: ok 18213 194: ok 18214 194: ok 18215 194: ok 18216 194: ok 18217 194: ok 18218 194: ok 18219 194: ok 18220 194: ok 18221 194: ok 18222 194: ok 18223 194: ok 18224 194: ok 18225 194: ok 18226 194: ok 18227 194: ok 18228 194: ok 18229 194: ok 18230 194: ok 18231 194: ok 18232 194: ok 18233 194: ok 18234 194: ok 18235 194: ok 18236 194: ok 18237 194: ok 18238 194: ok 18239 194: ok 18240 194: ok 18241 194: ok 18242 194: ok 18243 194: ok 18244 194: ok 18245 194: ok 18246 194: ok 18247 194: ok 18248 194: ok 18249 194: ok 18250 194: ok 18251 194: ok 18252 194: ok 18253 194: ok 18254 194: ok 18255 194: ok 18256 194: ok 18257 194: ok 18258 194: ok 18259 194: ok 18260 194: ok 18261 194: ok 18262 194: ok 18263 194: ok 18264 194: ok 18265 194: ok 18266 194: ok 18267 194: ok 18268 194: ok 18269 194: ok 18270 194: ok 18271 194: ok 18272 194: ok 18273 194: ok 18274 194: ok 18275 194: ok 18276 194: ok 18277 194: ok 18278 194: ok 18279 194: ok 18280 194: ok 18281 194: ok 18282 194: ok 18283 194: ok 18284 194: ok 18285 194: ok 18286 194: ok 18287 194: ok 18288 194: ok 18289 194: ok 18290 194: ok 18291 194: ok 18292 194: ok 18293 194: ok 18294 194: ok 18295 194: ok 18296 194: ok 18297 194: ok 18298 194: ok 18299 194: ok 18300 194: ok 18301 194: ok 18302 194: ok 18303 194: ok 18304 194: ok 18305 194: ok 18306 194: ok 18307 194: ok 18308 194: ok 18309 194: ok 18310 194: ok 18311 194: ok 18312 194: ok 18313 194: ok 18314 194: ok 18315 194: ok 18316 194: ok 18317 194: ok 18318 194: ok 18319 194: ok 18320 194: ok 18321 194: ok 18322 194: ok 18323 194: ok 18324 194: ok 18325 194: ok 18326 194: ok 18327 194: ok 18328 194: ok 18329 194: ok 18330 194: ok 18331 194: ok 18332 194: ok 18333 194: ok 18334 194: ok 18335 194: ok 18336 194: ok 18337 194: ok 18338 194: ok 18339 194: ok 18340 194: ok 18341 194: ok 18342 194: ok 18343 194: ok 18344 194: ok 18345 194: ok 18346 194: ok 18347 194: ok 18348 194: ok 18349 194: ok 18350 194: ok 18351 194: ok 18352 194: ok 18353 194: ok 18354 194: ok 18355 194: ok 18356 194: ok 18357 194: ok 18358 194: ok 18359 194: ok 18360 194: ok 18361 194: ok 18362 194: ok 18363 194: ok 18364 194: ok 18365 194: ok 18366 194: ok 18367 194: ok 18368 194: ok 18369 194: ok 18370 194: ok 18371 194: ok 18372 194: ok 18373 194: ok 18374 194: ok 18375 194: ok 18376 194: ok 18377 194: ok 18378 194: ok 18379 194: ok 18380 194: ok 18381 194: ok 18382 194: ok 18383 194: ok 18384 194: ok 18385 194: ok 18386 194: ok 18387 194: ok 18388 194: ok 18389 194: ok 18390 194: ok 18391 194: ok 18392 194: ok 18393 194: ok 18394 194: ok 18395 194: ok 18396 194: ok 18397 194: ok 18398 194: ok 18399 194: ok 18400 194: ok 18401 194: ok 18402 194: ok 18403 194: ok 18404 194: ok 18405 194: ok 18406 194: ok 18407 194: ok 18408 194: ok 18409 194: ok 18410 194: ok 18411 194: ok 18412 194: ok 18413 194: ok 18414 194: ok 18415 194: ok 18416 194: ok 18417 194: ok 18418 194: ok 18419 194: ok 18420 194: ok 18421 194: ok 18422 194: ok 18423 194: ok 18424 194: ok 18425 194: ok 18426 194: ok 18427 194: ok 18428 194: ok 18429 194: ok 18430 194: ok 18431 194: ok 18432 194: ok 18433 194: ok 18434 194: ok 18435 194: ok 18436 194: ok 18437 194: ok 18438 194: ok 18439 194: ok 18440 194: ok 18441 194: ok 18442 194: ok 18443 194: ok 18444 194: ok 18445 194: ok 18446 194: ok 18447 194: ok 18448 194: ok 18449 194: ok 18450 194: ok 18451 194: ok 18452 194: ok 18453 194: ok 18454 194: ok 18455 194: ok 18456 194: ok 18457 194: ok 18458 194: ok 18459 194: ok 18460 194: ok 18461 194: ok 18462 194: ok 18463 194: ok 18464 194: ok 18465 194: ok 18466 194: ok 18467 194: ok 18468 194: ok 18469 194: ok 18470 194: ok 18471 194: ok 18472 194: ok 18473 194: ok 18474 194: ok 18475 194: ok 18476 194: ok 18477 194: ok 18478 194: ok 18479 194: ok 18480 194: ok 18481 194: ok 18482 194: ok 18483 194: ok 18484 194: ok 18485 194: ok 18486 194: ok 18487 194: ok 18488 194: ok 18489 194: ok 18490 194: ok 18491 194: ok 18492 194: ok 18493 194: ok 18494 194: ok 18495 194: ok 18496 194: ok 18497 194: ok 18498 194: ok 18499 194: ok 18500 194: ok 18501 194: ok 18502 194: ok 18503 194: ok 18504 194: ok 18505 194: ok 18506 194: ok 18507 194: ok 18508 194: ok 18509 194: ok 18510 194: ok 18511 194: ok 18512 194: ok 18513 194: ok 18514 194: ok 18515 194: ok 18516 194: ok 18517 194: ok 18518 194: ok 18519 194: ok 18520 194: ok 18521 194: ok 18522 194: ok 18523 194: ok 18524 194: ok 18525 194: ok 18526 194: ok 18527 194: ok 18528 194: ok 18529 194: ok 18530 194: ok 18531 194: ok 18532 194: ok 18533 194: ok 18534 194: ok 18535 194: ok 18536 194: ok 18537 194: ok 18538 194: ok 18539 194: ok 18540 194: ok 18541 194: ok 18542 194: ok 18543 194: ok 18544 194: ok 18545 194: ok 18546 194: ok 18547 194: ok 18548 194: ok 18549 194: ok 18550 194: ok 18551 194: ok 18552 194: ok 18553 194: ok 18554 194: ok 18555 194: ok 18556 194: ok 18557 194: ok 18558 194: ok 18559 194: ok 18560 194: ok 18561 194: ok 18562 194: ok 18563 194: ok 18564 194: ok 18565 194: ok 18566 194: ok 18567 194: ok 18568 194: ok 18569 194: ok 18570 194: ok 18571 194: ok 18572 194: ok 18573 194: ok 18574 194: ok 18575 194: ok 18576 194: ok 18577 194: ok 18578 194: ok 18579 194: ok 18580 194: ok 18581 194: ok 18582 194: ok 18583 194: ok 18584 194: ok 18585 194: ok 18586 194: ok 18587 194: ok 18588 194: ok 18589 194: ok 18590 194: ok 18591 194: ok 18592 194: ok 18593 194: ok 18594 194: ok 18595 194: ok 18596 194: ok 18597 194: ok 18598 194: ok 18599 194: ok 18600 194: ok 18601 194: ok 18602 194: ok 18603 194: ok 18604 194: ok 18605 194: ok 18606 194: ok 18607 194: ok 18608 194: ok 18609 194: ok 18610 194: ok 18611 194: ok 18612 194: ok 18613 194: ok 18614 194: ok 18615 194: ok 18616 194: ok 18617 194: ok 18618 194: ok 18619 194: ok 18620 194: ok 18621 194: ok 18622 194: ok 18623 194: ok 18624 194: ok 18625 194: ok 18626 194: ok 18627 194: ok 18628 194: ok 18629 194: ok 18630 194: ok 18631 194: ok 18632 194: ok 18633 194: ok 18634 194: ok 18635 194: ok 18636 194: ok 18637 194: ok 18638 194: ok 18639 194: ok 18640 194: ok 18641 194: ok 18642 194: ok 18643 194: ok 18644 194: ok 18645 194: ok 18646 194: ok 18647 194: ok 18648 194: ok 18649 194: ok 18650 194: ok 18651 194: ok 18652 194: ok 18653 194: ok 18654 194: ok 18655 194: ok 18656 194: ok 18657 194: ok 18658 194: ok 18659 194: ok 18660 194: ok 18661 194: ok 18662 194: ok 18663 194: ok 18664 194: ok 18665 194: ok 18666 194: ok 18667 194: ok 18668 194: ok 18669 194: ok 18670 194: ok 18671 194: ok 18672 194: ok 18673 194: ok 18674 194: ok 18675 194: ok 18676 194: ok 18677 194: ok 18678 194: ok 18679 194: ok 18680 194: ok 18681 194: ok 18682 194: ok 18683 194: ok 18684 194: ok 18685 194: ok 18686 194: ok 18687 194: ok 18688 194: ok 18689 194: ok 18690 194: ok 18691 194: ok 18692 194: ok 18693 194: ok 18694 194: ok 18695 194: ok 18696 194: ok 18697 194: ok 18698 194: ok 18699 194: ok 18700 194: ok 18701 194: ok 18702 194: ok 18703 194: ok 18704 194: ok 18705 194: ok 18706 194: ok 18707 194: ok 18708 194: ok 18709 194: ok 18710 194: ok 18711 194: ok 18712 194: ok 18713 194: ok 18714 194: ok 18715 194: ok 18716 194: ok 18717 194: ok 18718 194: ok 18719 194: ok 18720 194: ok 18721 194: ok 18722 194: ok 18723 194: ok 18724 194: ok 18725 194: ok 18726 194: ok 18727 194: ok 18728 194: ok 18729 194: ok 18730 194: ok 18731 194: ok 18732 194: ok 18733 194: ok 18734 194: ok 18735 194: ok 18736 194: ok 18737 194: ok 18738 194: ok 18739 194: ok 18740 194: ok 18741 194: ok 18742 194: ok 18743 194: ok 18744 194: ok 18745 194: ok 18746 194: ok 18747 194: ok 18748 194: ok 18749 194: ok 18750 194: ok 18751 194: ok 18752 194: ok 18753 194: ok 18754 194: ok 18755 194: ok 18756 194: ok 18757 194: ok 18758 194: ok 18759 194: ok 18760 194: ok 18761 194: ok 18762 194: ok 18763 194: ok 18764 194: ok 18765 194: ok 18766 194: ok 18767 194: ok 18768 194: ok 18769 194: ok 18770 194: ok 18771 194: ok 18772 194: ok 18773 194: ok 18774 194: ok 18775 194: ok 18776 194: ok 18777 194: ok 18778 194: ok 18779 194: ok 18780 194: ok 18781 194: ok 18782 194: ok 18783 194: ok 18784 194: ok 18785 194: ok 18786 194: ok 18787 194: ok 18788 194: ok 18789 194: ok 18790 194: ok 18791 194: ok 18792 194: ok 18793 194: ok 18794 194: ok 18795 194: ok 18796 194: ok 18797 194: ok 18798 194: ok 18799 194: ok 18800 194: ok 18801 194: ok 18802 194: ok 18803 194: ok 18804 194: ok 18805 194: ok 18806 194: ok 18807 194: ok 18808 194: ok 18809 194: ok 18810 194: ok 18811 194: ok 18812 194: ok 18813 194: ok 18814 194: ok 18815 194: ok 18816 194: ok 18817 194: ok 18818 194: ok 18819 194: ok 18820 194: ok 18821 194: ok 18822 194: ok 18823 194: ok 18824 194: ok 18825 194: ok 18826 194: ok 18827 194: ok 18828 194: ok 18829 194: ok 18830 194: ok 18831 194: ok 18832 194: ok 18833 194: ok 18834 194: ok 18835 194: ok 18836 194: ok 18837 194: ok 18838 194: ok 18839 194: ok 18840 194: ok 18841 194: ok 18842 194: ok 18843 194: ok 18844 194: ok 18845 194: ok 18846 194: ok 18847 194: ok 18848 194: ok 18849 194: ok 18850 194: ok 18851 194: ok 18852 194: ok 18853 194: ok 18854 194: ok 18855 194: ok 18856 194: ok 18857 194: ok 18858 194: ok 18859 194: ok 18860 194: ok 18861 194: ok 18862 194: ok 18863 194: ok 18864 194: ok 18865 194: ok 18866 194: ok 18867 194: ok 18868 194: ok 18869 194: ok 18870 194: ok 18871 194: ok 18872 194: ok 18873 194: ok 18874 194: ok 18875 194: ok 18876 194: ok 18877 194: ok 18878 194: ok 18879 194: ok 18880 194: ok 18881 194: ok 18882 194: ok 18883 194: ok 18884 194: ok 18885 194: ok 18886 194: ok 18887 194: ok 18888 194: ok 18889 194: ok 18890 194: ok 18891 194: ok 18892 194: ok 18893 194: ok 18894 194: ok 18895 194: ok 18896 194: ok 18897 194: ok 18898 194: ok 18899 194: ok 18900 194: ok 18901 194: ok 18902 194: ok 18903 194: ok 18904 194: ok 18905 194: ok 18906 194: ok 18907 194: ok 18908 194: ok 18909 194: ok 18910 194: ok 18911 194: ok 18912 194: ok 18913 194: ok 18914 194: ok 18915 194: ok 18916 194: ok 18917 194: ok 18918 194: ok 18919 194: ok 18920 194: ok 18921 194: ok 18922 194: ok 18923 194: ok 18924 194: ok 18925 194: ok 18926 194: ok 18927 194: ok 18928 194: ok 18929 194: ok 18930 194: ok 18931 194: ok 18932 194: ok 18933 194: ok 18934 194: ok 18935 194: ok 18936 194: ok 18937 194: ok 18938 194: ok 18939 194: ok 18940 194: ok 18941 194: ok 18942 194: ok 18943 194: ok 18944 194: ok 18945 194: ok 18946 194: ok 18947 194: ok 18948 194: ok 18949 194: ok 18950 194: ok 18951 194: ok 18952 194: ok 18953 194: ok 18954 194: ok 18955 194: ok 18956 194: ok 18957 194: ok 18958 194: ok 18959 194: ok 18960 194: ok 18961 194: ok 18962 194: ok 18963 194: ok 18964 194: ok 18965 194: ok 18966 194: ok 18967 194: ok 18968 194: ok 18969 194: ok 18970 194: ok 18971 194: ok 18972 194: ok 18973 194: ok 18974 194: ok 18975 194: ok 18976 194: ok 18977 194: ok 18978 194: ok 18979 194: ok 18980 194: ok 18981 194: ok 18982 194: ok 18983 194: ok 18984 194: ok 18985 194: ok 18986 194: ok 18987 194: ok 18988 194: ok 18989 194: ok 18990 194: ok 18991 194: ok 18992 194: ok 18993 194: ok 18994 194: ok 18995 194: ok 18996 194: ok 18997 194: ok 18998 194: ok 18999 194: ok 19000 194: ok 19001 194: ok 19002 194: ok 19003 194: ok 19004 194: ok 19005 194: ok 19006 194: ok 19007 194: ok 19008 194: ok 19009 194: ok 19010 194: ok 19011 194: ok 19012 194: ok 19013 194: ok 19014 194: ok 19015 194: ok 19016 194: ok 19017 194: ok 19018 194: ok 19019 194: ok 19020 194: ok 19021 194: ok 19022 194: ok 19023 194: ok 19024 194: ok 19025 194: ok 19026 194: ok 19027 194: ok 19028 194: ok 19029 194: ok 19030 194: ok 19031 194: ok 19032 194: ok 19033 194: ok 19034 194: ok 19035 194: ok 19036 194: ok 19037 194: ok 19038 194: ok 19039 194: ok 19040 194: ok 19041 194: ok 19042 194: ok 19043 194: ok 19044 194: ok 19045 194: ok 19046 194: ok 19047 194: ok 19048 194: ok 19049 194: ok 19050 194: ok 19051 194: ok 19052 194: ok 19053 194: ok 19054 194: ok 19055 194: ok 19056 194: ok 19057 194: ok 19058 194: ok 19059 194: ok 19060 194: ok 19061 194: ok 19062 194: ok 19063 194: ok 19064 194: ok 19065 194: ok 19066 194: ok 19067 194: ok 19068 194: ok 19069 194: ok 19070 194: ok 19071 194: ok 19072 194: ok 19073 194: ok 19074 194: ok 19075 194: ok 19076 194: ok 19077 194: ok 19078 194: ok 19079 194: ok 19080 194: ok 19081 194: ok 19082 194: ok 19083 194: ok 19084 194: ok 19085 194: ok 19086 194: ok 19087 194: ok 19088 194: ok 19089 194: ok 19090 194: ok 19091 194: ok 19092 194: ok 19093 194: ok 19094 194: ok 19095 194: ok 19096 194: ok 19097 194: ok 19098 194: ok 19099 194: ok 19100 194: ok 19101 194: ok 19102 194: ok 19103 194: ok 19104 194: ok 19105 194: ok 19106 194: ok 19107 194: ok 19108 194: ok 19109 194: ok 19110 194: ok 19111 194: ok 19112 194: ok 19113 194: ok 19114 194: ok 19115 194: ok 19116 194: ok 19117 194: ok 19118 194: ok 19119 194: ok 19120 194: ok 19121 194: ok 19122 194: ok 19123 194: ok 19124 194: ok 19125 194: ok 19126 194: ok 19127 194: ok 19128 194: ok 19129 194: ok 19130 194: ok 19131 194: ok 19132 194: ok 19133 194: ok 19134 194: ok 19135 194: ok 19136 194: ok 19137 194: ok 19138 194: ok 19139 194: ok 19140 194: ok 19141 194: ok 19142 194: ok 19143 194: ok 19144 194: ok 19145 194: ok 19146 194: ok 19147 194: ok 19148 194: ok 19149 194: ok 19150 194: ok 19151 194: ok 19152 194: ok 19153 194: ok 19154 194: ok 19155 194: ok 19156 194: ok 19157 194: ok 19158 194: ok 19159 194: ok 19160 194: ok 19161 194: ok 19162 194: ok 19163 194: ok 19164 194: ok 19165 194: ok 19166 194: ok 19167 194: ok 19168 194: ok 19169 194: ok 19170 194: ok 19171 194: ok 19172 194: ok 19173 194: ok 19174 194: ok 19175 194: ok 19176 194: ok 19177 194: ok 19178 194: ok 19179 194: ok 19180 194: ok 19181 194: ok 19182 194: ok 19183 194: ok 19184 194: ok 19185 194: ok 19186 194: ok 19187 194: ok 19188 194: ok 19189 194: ok 19190 194: ok 19191 194: ok 19192 194: ok 19193 194: ok 19194 194: ok 19195 194: ok 19196 194: ok 19197 194: ok 19198 194: ok 19199 194: ok 19200 194: ok 19201 194: ok 19202 194: ok 19203 194: ok 19204 194: ok 19205 194: ok 19206 194: ok 19207 194: ok 19208 194: ok 19209 194: ok 19210 194: ok 19211 194: ok 19212 194: ok 19213 194: ok 19214 194: ok 19215 194: ok 19216 194: ok 19217 194: ok 19218 194: ok 19219 194: ok 19220 194: ok 19221 194: ok 19222 194: ok 19223 194: ok 19224 194: ok 19225 194: ok 19226 194: ok 19227 194: ok 19228 194: ok 19229 194: ok 19230 194: ok 19231 194: ok 19232 194: ok 19233 194: ok 19234 194: ok 19235 194: ok 19236 194: ok 19237 194: ok 19238 194: ok 19239 194: ok 19240 194: ok 19241 194: ok 19242 194: ok 19243 194: ok 19244 194: ok 19245 194: ok 19246 194: ok 19247 194: ok 19248 194: ok 19249 194: ok 19250 194: ok 19251 194: ok 19252 194: ok 19253 194: ok 19254 194: ok 19255 194: ok 19256 194: ok 19257 194: ok 19258 194: ok 19259 194: ok 19260 194: ok 19261 194: ok 19262 194: ok 19263 194: ok 19264 194: ok 19265 194: ok 19266 194: ok 19267 194: ok 19268 194: ok 19269 194: ok 19270 194: ok 19271 194: ok 19272 194: ok 19273 194: ok 19274 194: ok 19275 194: ok 19276 194: ok 19277 194: ok 19278 194: ok 19279 194: ok 19280 194: ok 19281 194: ok 19282 194: ok 19283 194: ok 19284 194: ok 19285 194: ok 19286 194: ok 19287 194: ok 19288 194: ok 19289 194: ok 19290 194: ok 19291 194: ok 19292 194: ok 19293 194: ok 19294 194: ok 19295 194: ok 19296 194: ok 19297 194: ok 19298 194: ok 19299 194: ok 19300 194: ok 19301 194: ok 19302 194: ok 19303 194: ok 19304 194: ok 19305 194: ok 19306 194: ok 19307 194: ok 19308 194: ok 19309 194: ok 19310 194: ok 19311 194: ok 19312 194: ok 19313 194: ok 19314 194: ok 19315 194: ok 19316 194: ok 19317 194: ok 19318 194: ok 19319 194: ok 19320 194: ok 19321 194: ok 19322 194: ok 19323 194: ok 19324 194: ok 19325 194: ok 19326 194: ok 19327 194: ok 19328 194: ok 19329 194: ok 19330 194: ok 19331 194: ok 19332 194: ok 19333 194: ok 19334 194: ok 19335 194: ok 19336 194: ok 19337 194: ok 19338 194: ok 19339 194: ok 19340 194: ok 19341 194: ok 19342 194: ok 19343 194: ok 19344 194: ok 19345 194: ok 19346 194: ok 19347 194: ok 19348 194: ok 19349 194: ok 19350 194: ok 19351 194: ok 19352 194: ok 19353 194: ok 19354 194: ok 19355 194: ok 19356 194: ok 19357 194: ok 19358 194: ok 19359 194: ok 19360 194: ok 19361 194: ok 19362 194: ok 19363 194: ok 19364 194: ok 19365 194: ok 19366 194: ok 19367 194: ok 19368 194: ok 19369 194: ok 19370 194: ok 19371 194: ok 19372 194: ok 19373 194: ok 19374 194: ok 19375 194: ok 19376 194: ok 19377 194: ok 19378 194: ok 19379 194: ok 19380 194: ok 19381 194: ok 19382 194: ok 19383 194: ok 19384 194: ok 19385 194: ok 19386 194: ok 19387 194: ok 19388 194: ok 19389 194: ok 19390 194: ok 19391 194: ok 19392 194: ok 19393 194: ok 19394 194: ok 19395 194: ok 19396 194: ok 19397 194: ok 19398 194: ok 19399 194: ok 19400 194: ok 19401 194: ok 19402 194: ok 19403 194: ok 19404 194: ok 19405 194: ok 19406 194: ok 19407 194: ok 19408 194: ok 19409 194: ok 19410 194: ok 19411 194: ok 19412 194: ok 19413 194: ok 19414 194: ok 19415 194: ok 19416 194: ok 19417 194: ok 19418 194: ok 19419 194: ok 19420 194: ok 19421 194: ok 19422 194: ok 19423 194: ok 19424 194: ok 19425 194: ok 19426 194: ok 19427 194: ok 19428 194: ok 19429 194: ok 19430 194: ok 19431 194: ok 19432 194: ok 19433 194: ok 19434 194: ok 19435 194: ok 19436 194: ok 19437 194: ok 19438 194: ok 19439 194: ok 19440 194: ok 19441 194: ok 19442 194: ok 19443 194: ok 19444 194: ok 19445 194: ok 19446 194: ok 19447 194: ok 19448 194: ok 19449 194: ok 19450 194: ok 19451 194: ok 19452 194: ok 19453 194: ok 19454 194: ok 19455 194: ok 19456 194: ok 19457 194: ok 19458 194: ok 19459 194: ok 19460 194: ok 19461 194: ok 19462 194: ok 19463 194: ok 19464 194: ok 19465 194: ok 19466 194: ok 19467 194: ok 19468 194: ok 19469 194: ok 19470 194: ok 19471 194: ok 19472 194: ok 19473 194: ok 19474 194: ok 19475 194: ok 19476 194: ok 19477 194: ok 19478 194: ok 19479 194: ok 19480 194: ok 19481 194: ok 19482 194: ok 19483 194: ok 19484 194: ok 19485 194: ok 19486 194: ok 19487 194: ok 19488 194: ok 19489 194: ok 19490 194: ok 19491 194: ok 19492 194: ok 19493 194: ok 19494 194: ok 19495 194: ok 19496 194: ok 19497 194: ok 19498 194: ok 19499 194: ok 19500 194: ok 19501 194: ok 19502 194: ok 19503 194: ok 19504 194: ok 19505 194: ok 19506 194: ok 19507 194: ok 19508 194: ok 19509 194: ok 19510 194: ok 19511 194: ok 19512 194: ok 19513 194: ok 19514 194: ok 19515 194: ok 19516 194: ok 19517 194: ok 19518 194: ok 19519 194: ok 19520 194: ok 19521 194: ok 19522 194: ok 19523 194: ok 19524 194: ok 19525 194: ok 19526 194: ok 19527 194: ok 19528 194: ok 19529 194: ok 19530 194: ok 19531 194: ok 19532 194: ok 19533 194: ok 19534 194: ok 19535 194: ok 19536 194: ok 19537 194: ok 19538 194: ok 19539 194: ok 19540 194: ok 19541 194: ok 19542 194: ok 19543 194: ok 19544 194: ok 19545 194: ok 19546 194: ok 19547 194: ok 19548 194: ok 19549 194: ok 19550 194: ok 19551 194: ok 19552 194: ok 19553 194: ok 19554 194: ok 19555 194: ok 19556 194: ok 19557 194: ok 19558 194: ok 19559 194: ok 19560 194: ok 19561 194: ok 19562 194: ok 19563 194: ok 19564 194: ok 19565 194: ok 19566 194: ok 19567 194: ok 19568 194: ok 19569 194: ok 19570 194: ok 19571 194: ok 19572 194: ok 19573 194: ok 19574 194: ok 19575 194: ok 19576 194: ok 19577 194: ok 19578 194: ok 19579 194: ok 19580 194: ok 19581 194: ok 19582 194: ok 19583 194: ok 19584 194: ok 19585 194: ok 19586 194: ok 19587 194: ok 19588 194: ok 19589 194: ok 19590 194: ok 19591 194: ok 19592 194: ok 19593 194: ok 19594 194: ok 19595 194: ok 19596 194: ok 19597 194: ok 19598 194: ok 19599 194: ok 19600 194: ok 19601 194: ok 19602 194: ok 19603 194: ok 19604 194: ok 19605 194: ok 19606 194: ok 19607 194: ok 19608 194: ok 19609 194: ok 19610 194: ok 19611 194: ok 19612 194: ok 19613 194: ok 19614 194: ok 19615 194: ok 19616 194: ok 19617 194: ok 19618 194: ok 19619 194: ok 19620 194: ok 19621 194: ok 19622 194: ok 19623 194: ok 19624 194: ok 19625 194: ok 19626 194: ok 19627 194: ok 19628 194: ok 19629 194: ok 19630 194: ok 19631 194: ok 19632 194: ok 19633 194: ok 19634 194: ok 19635 194: ok 19636 194: ok 19637 194: ok 19638 194: ok 19639 194: ok 19640 194: ok 19641 194: ok 19642 194: ok 19643 194: ok 19644 194: ok 19645 194: ok 19646 194: ok 19647 194: ok 19648 194: ok 19649 194: ok 19650 194: ok 19651 194: ok 19652 194: ok 19653 194: ok 19654 194: ok 19655 194: ok 19656 194: ok 19657 194: ok 19658 194: ok 19659 194: ok 19660 194: ok 19661 194: ok 19662 194: ok 19663 194: ok 19664 194: ok 19665 194: ok 19666 194: ok 19667 194: ok 19668 194: ok 19669 194: ok 19670 194: ok 19671 194: ok 19672 194: ok 19673 194: ok 19674 194: ok 19675 194: ok 19676 194: ok 19677 194: ok 19678 194: ok 19679 194: ok 19680 194: ok 19681 194: ok 19682 194: ok 19683 194: ok 19684 194: ok 19685 194: ok 19686 194: ok 19687 194: ok 19688 194: ok 19689 194: ok 19690 194: ok 19691 194: ok 19692 194: ok 19693 194: ok 19694 194: ok 19695 194: ok 19696 194: ok 19697 194: ok 19698 194: ok 19699 194: ok 19700 194: ok 19701 194: ok 19702 194: ok 19703 194: ok 19704 194: ok 19705 194: ok 19706 194: ok 19707 194: ok 19708 194: ok 19709 194: ok 19710 194: ok 19711 194: ok 19712 194: ok 19713 194: ok 19714 194: ok 19715 194: ok 19716 194: ok 19717 194: ok 19718 194: ok 19719 194: ok 19720 194: ok 19721 194: ok 19722 194: ok 19723 194: ok 19724 194: ok 19725 194: ok 19726 194: ok 19727 194: ok 19728 194: ok 19729 194: ok 19730 194: ok 19731 194: ok 19732 194: ok 19733 194: ok 19734 194: ok 19735 194: ok 19736 194: ok 19737 194: ok 19738 194: ok 19739 194: ok 19740 194: ok 19741 194: ok 19742 194: ok 19743 194: ok 19744 194: ok 19745 194: ok 19746 194: ok 19747 194: ok 19748 194: ok 19749 194: ok 19750 194: ok 19751 194: ok 19752 194: ok 19753 194: ok 19754 194: ok 19755 194: ok 19756 194: ok 19757 194: ok 19758 194: ok 19759 194: ok 19760 194: ok 19761 194: ok 19762 194: ok 19763 194: ok 19764 194: ok 19765 194: ok 19766 194: ok 19767 194: ok 19768 194: ok 19769 194: ok 19770 194: ok 19771 194: ok 19772 194: ok 19773 194: ok 19774 194: ok 19775 194: ok 19776 194: ok 19777 194: ok 19778 194: ok 19779 194: ok 19780 194: ok 19781 194: ok 19782 194: ok 19783 194: ok 19784 194: ok 19785 194: ok 19786 194: ok 19787 194: ok 19788 194: ok 19789 194: ok 19790 194: ok 19791 194: ok 19792 194: ok 19793 194: ok 19794 194: ok 19795 194: ok 19796 194: ok 19797 194: ok 19798 194: ok 19799 194: ok 19800 194: ok 19801 194: ok 19802 194: ok 19803 194: ok 19804 194: ok 19805 194: ok 19806 194: ok 19807 194: ok 19808 194: ok 19809 194: ok 19810 194: ok 19811 194: ok 19812 194: ok 19813 194: ok 19814 194: ok 19815 194: ok 19816 194: ok 19817 194: ok 19818 194: ok 19819 194: ok 19820 194: ok 19821 194: ok 19822 194: ok 19823 194: ok 19824 194: ok 19825 194: ok 19826 194: ok 19827 194: ok 19828 194: ok 19829 194: ok 19830 194: ok 19831 194: ok 19832 194: ok 19833 194: ok 19834 194: ok 19835 194: ok 19836 194: ok 19837 194: ok 19838 194: ok 19839 194: ok 19840 194: ok 19841 194: ok 19842 194: ok 19843 194: ok 19844 194: ok 19845 194: ok 19846 194: ok 19847 194: ok 19848 194: ok 19849 194: ok 19850 194: ok 19851 194: ok 19852 194: ok 19853 194: ok 19854 194: ok 19855 194: ok 19856 194: ok 19857 194: ok 19858 194: ok 19859 194: ok 19860 194: ok 19861 194: ok 19862 194: ok 19863 194: ok 19864 194: ok 19865 194: ok 19866 194: ok 19867 194: ok 19868 194: ok 19869 194: ok 19870 194: ok 19871 194: ok 19872 194: ok 19873 194: ok 19874 194: ok 19875 194: ok 19876 194: ok 19877 194: ok 19878 194: ok 19879 194: ok 19880 194: ok 19881 194: ok 19882 194: ok 19883 194: ok 19884 194: ok 19885 194: ok 19886 194: ok 19887 194: ok 19888 194: ok 19889 194: ok 19890 194: ok 19891 194: ok 19892 194: ok 19893 194: ok 19894 194: ok 19895 194: ok 19896 194: ok 19897 194: ok 19898 194: ok 19899 194: ok 19900 194: ok 19901 194: ok 19902 194: ok 19903 194: ok 19904 194: ok 19905 194: ok 19906 194: ok 19907 194: ok 19908 194: ok 19909 194: ok 19910 194: ok 19911 194: ok 19912 194: ok 19913 194: ok 19914 194: ok 19915 194: ok 19916 194: ok 19917 194: ok 19918 194: ok 19919 194: ok 19920 194: ok 19921 194: ok 19922 194: ok 19923 194: ok 19924 194: ok 19925 194: ok 19926 194: ok 19927 194: ok 19928 194: ok 19929 194: ok 19930 194: ok 19931 194: ok 19932 194: ok 19933 194: ok 19934 194: ok 19935 194: ok 19936 194: ok 19937 194: ok 19938 194: ok 19939 194: ok 19940 194: ok 19941 194: ok 19942 194: ok 19943 194: ok 19944 194: ok 19945 194: ok 19946 194: ok 19947 194: ok 19948 194: ok 19949 194: ok 19950 194: ok 19951 194: ok 19952 194: ok 19953 194: ok 19954 194: ok 19955 194: ok 19956 194: ok 19957 194: ok 19958 194: ok 19959 194: ok 19960 194: ok 19961 194: ok 19962 194: ok 19963 194: ok 19964 194: ok 19965 194: ok 19966 194: ok 19967 194: ok 19968 194: ok 19969 194: ok 19970 194: ok 19971 194: ok 19972 194: ok 19973 194: ok 19974 194: ok 19975 194: ok 19976 194: ok 19977 194: ok 19978 194: ok 19979 194: ok 19980 194: ok 19981 194: ok 19982 194: ok 19983 194: ok 19984 194: ok 19985 194: ok 19986 194: ok 19987 194: ok 19988 194: ok 19989 194: ok 19990 194: ok 19991 194: ok 19992 194: ok 19993 194: ok 19994 194: ok 19995 194: ok 19996 194: ok 19997 194: ok 19998 194: ok 19999 194: ok 20000 194: ok 20001 194: ok 20002 194: ok 20003 194: ok 20004 194: ok 20005 194: ok 20006 194: ok 20007 194: ok 20008 194: ok 20009 194: ok 20010 194: ok 20011 194: ok 20012 194: ok 20013 194: ok 20014 194: ok 20015 194: ok 20016 194: ok 20017 194: ok 20018 194: ok 20019 194: ok 20020 194: ok 20021 194: ok 20022 194: ok 20023 194: ok 20024 194: ok 20025 194: ok 20026 194: ok 20027 194: ok 20028 194: ok 20029 194: ok 20030 194: ok 20031 194: ok 20032 194: ok 20033 194: ok 20034 194: ok 20035 194: ok 20036 194: ok 20037 194: ok 20038 194: ok 20039 194: ok 20040 194: ok 20041 194: ok 20042 194: ok 20043 194: ok 20044 194: ok 20045 194: ok 20046 194: ok 20047 194: ok 20048 194: ok 20049 194: ok 20050 194: ok 20051 194: ok 20052 194: ok 20053 194: ok 20054 194: ok 20055 194: ok 20056 194: ok 20057 194: ok 20058 194: ok 20059 194: ok 20060 194: ok 20061 194: ok 20062 194: ok 20063 194: ok 20064 194: ok 20065 194: ok 20066 194: ok 20067 194: ok 20068 194: ok 20069 194: ok 20070 194: ok 20071 194: ok 20072 194: ok 20073 194: ok 20074 194: ok 20075 194: ok 20076 194: ok 20077 194: ok 20078 194: ok 20079 194: ok 20080 194: ok 20081 194: ok 20082 194: ok 20083 194: ok 20084 194: ok 20085 194: ok 20086 194: ok 20087 194: ok 20088 194: ok 20089 194: ok 20090 194: ok 20091 194: ok 20092 194: ok 20093 194: ok 20094 194: ok 20095 194: ok 20096 194: ok 20097 194: ok 20098 194: ok 20099 194: ok 20100 194: ok 20101 194: ok 20102 194: ok 20103 194: ok 20104 194: ok 20105 194: ok 20106 194: ok 20107 194: ok 20108 194: ok 20109 194: ok 20110 194: ok 20111 194: ok 20112 194: ok 20113 194: ok 20114 194: ok 20115 194: ok 20116 194: ok 20117 194: ok 20118 194: ok 20119 194: ok 20120 194: ok 20121 194: ok 20122 194: ok 20123 194: ok 20124 194: ok 20125 194: ok 20126 194: ok 20127 194: ok 20128 194: ok 20129 194: ok 20130 194: ok 20131 194: ok 20132 194: ok 20133 194: ok 20134 194: ok 20135 194: ok 20136 194: ok 20137 194: ok 20138 194: ok 20139 194: ok 20140 194: ok 20141 194: ok 20142 194: ok 20143 194: ok 20144 194: ok 20145 194: ok 20146 194: ok 20147 194: ok 20148 194: ok 20149 194: ok 20150 194: ok 20151 194: ok 20152 194: ok 20153 194: ok 20154 194: ok 20155 194: ok 20156 194: ok 20157 194: ok 20158 194: ok 20159 194: ok 20160 194: ok 20161 194: ok 20162 194: ok 20163 194: ok 20164 194: ok 20165 194: ok 20166 194: ok 20167 194: ok 20168 194: ok 20169 194: ok 20170 194: ok 20171 194: ok 20172 194: ok 20173 194: ok 20174 194: ok 20175 194: ok 20176 194: ok 20177 194: ok 20178 194: ok 20179 194: ok 20180 194: ok 20181 194: ok 20182 194: ok 20183 194: ok 20184 194: ok 20185 194: ok 20186 194: ok 20187 194: ok 20188 194: ok 20189 194: ok 20190 194: ok 20191 194: ok 20192 194: ok 20193 194: ok 20194 194: ok 20195 194: ok 20196 194: ok 20197 194: ok 20198 194: ok 20199 194: ok 20200 194: ok 20201 194: ok 20202 194: ok 20203 194: ok 20204 194: ok 20205 194: ok 20206 194: ok 20207 194: ok 20208 194: ok 20209 194: ok 20210 194: ok 20211 194: ok 20212 194: ok 20213 194: ok 20214 194: ok 20215 194: ok 20216 194: ok 20217 194: ok 20218 194: ok 20219 194: ok 20220 194: ok 20221 194: ok 20222 194: ok 20223 194: ok 20224 194: ok 20225 194: ok 20226 194: ok 20227 194: ok 20228 194: ok 20229 194: ok 20230 194: ok 20231 194: ok 20232 194: ok 20233 194: ok 20234 194: ok 20235 194: ok 20236 194: ok 20237 194: ok 20238 194: ok 20239 194: ok 20240 194: ok 20241 194: ok 20242 194: ok 20243 194: ok 20244 194: ok 20245 194: ok 20246 194: ok 20247 194: ok 20248 194: ok 20249 194: ok 20250 194: ok 20251 194: ok 20252 194: ok 20253 194: ok 20254 194: ok 20255 194: ok 20256 194: ok 20257 194: ok 20258 194: ok 20259 194: ok 20260 194: ok 20261 194: ok 20262 194: ok 20263 194: ok 20264 194: ok 20265 194: ok 20266 194: ok 20267 194: ok 20268 194: ok 20269 194: ok 20270 194: ok 20271 194: ok 20272 194: ok 20273 194: ok 20274 194: ok 20275 194: ok 20276 194: ok 20277 194: ok 20278 194: ok 20279 194: ok 20280 194: ok 20281 194: ok 20282 194: ok 20283 194: ok 20284 194: ok 20285 194: ok 20286 194: ok 20287 194: ok 20288 194: ok 20289 194: ok 20290 194: ok 20291 194: ok 20292 194: ok 20293 194: ok 20294 194: ok 20295 194: ok 20296 194: ok 20297 194: ok 20298 194: ok 20299 194: ok 20300 194: ok 20301 194: ok 20302 194: ok 20303 194: ok 20304 194: ok 20305 194: ok 20306 194: ok 20307 194: ok 20308 194: ok 20309 194: ok 20310 194: ok 20311 194: ok 20312 194: ok 20313 194: ok 20314 194: ok 20315 194: ok 20316 194: ok 20317 194: ok 20318 194: ok 20319 194: ok 20320 194: ok 20321 194: ok 20322 194: ok 20323 194: ok 20324 194: ok 20325 194: ok 20326 194: ok 20327 194: ok 20328 194: ok 20329 194: ok 20330 194: ok 20331 194: ok 20332 194: ok 20333 194: ok 20334 194: ok 20335 194: ok 20336 194: ok 20337 194: ok 20338 194: ok 20339 194: ok 20340 194: ok 20341 194: ok 20342 194: ok 20343 194: ok 20344 194: ok 20345 194: ok 20346 194: ok 20347 194: ok 20348 194: ok 20349 194: ok 20350 194: ok 20351 194: ok 20352 194: ok 20353 194: ok 20354 194: ok 20355 194: ok 20356 194: ok 20357 194: ok 20358 194: ok 20359 194: ok 20360 194: ok 20361 194: ok 20362 194: ok 20363 194: ok 20364 194: ok 20365 194: ok 20366 194: ok 20367 194: ok 20368 194: ok 20369 194: ok 20370 194: ok 20371 194: ok 20372 194: ok 20373 194: ok 20374 194: ok 20375 194: ok 20376 194: ok 20377 194: ok 20378 194: ok 20379 194: ok 20380 194: ok 20381 194: ok 20382 194: ok 20383 194: ok 20384 194: ok 20385 194: ok 20386 194: ok 20387 194: ok 20388 194: ok 20389 194: ok 20390 194: ok 20391 194: ok 20392 194: ok 20393 194: ok 20394 194: ok 20395 194: ok 20396 194: ok 20397 194: ok 20398 194: ok 20399 194: ok 20400 194: ok 20401 194: ok 20402 194: ok 20403 194: ok 20404 194: ok 20405 194: ok 20406 194: ok 20407 194: ok 20408 194: ok 20409 194: ok 20410 194: ok 20411 194: ok 20412 194: ok 20413 194: ok 20414 194: ok 20415 194: ok 20416 194: ok 20417 194: ok 20418 194: ok 20419 194: ok 20420 194: ok 20421 194: ok 20422 194: ok 20423 194: ok 20424 194: ok 20425 194: ok 20426 194: ok 20427 194: ok 20428 194: ok 20429 194: ok 20430 194: ok 20431 194: ok 20432 194: ok 20433 194: ok 20434 194: ok 20435 194: ok 20436 194: ok 20437 194: ok 20438 194: ok 20439 194: ok 20440 194: ok 20441 194: ok 20442 194: ok 20443 194: ok 20444 194: ok 20445 194: ok 20446 194: ok 20447 194: ok 20448 194: ok 20449 194: ok 20450 194: ok 20451 194: ok 20452 194: ok 20453 194: ok 20454 194: ok 20455 194: ok 20456 194: ok 20457 194: ok 20458 194: ok 20459 194: ok 20460 194: ok 20461 194: ok 20462 194: ok 20463 194: ok 20464 194: ok 20465 194: ok 20466 194: ok 20467 194: ok 20468 194: ok 20469 194: ok 20470 194: ok 20471 194: ok 20472 194: ok 20473 194: ok 20474 194: ok 20475 194: ok 20476 194: ok 20477 194: ok 20478 194: ok 20479 194: ok 20480 194: ok 20481 194: ok 20482 194: ok 20483 194: ok 20484 194: ok 20485 194: ok 20486 194: ok 20487 194: ok 20488 194: ok 20489 194: ok 20490 194: ok 20491 194: ok 20492 194: ok 20493 194: ok 20494 194: ok 20495 194: ok 20496 194: ok 20497 194: ok 20498 194: ok 20499 194: ok 20500 194: ok 20501 194: ok 20502 194: ok 20503 194: ok 20504 194: ok 20505 194: ok 20506 194: ok 20507 194: ok 20508 194: ok 20509 194: ok 20510 194: ok 20511 194: ok 20512 194: ok 20513 194: ok 20514 194: ok 20515 194: ok 20516 194: ok 20517 194: ok 20518 194: ok 20519 194: ok 20520 194: ok 20521 194: ok 20522 194: ok 20523 194: ok 20524 194: ok 20525 194: ok 20526 194: ok 20527 194: ok 20528 194: ok 20529 194: ok 20530 194: ok 20531 194: ok 20532 194: ok 20533 194: ok 20534 194: ok 20535 194: ok 20536 194: ok 20537 194: ok 20538 194: ok 20539 194: ok 20540 194: ok 20541 194: ok 20542 194: ok 20543 194: ok 20544 194: ok 20545 194: ok 20546 194: ok 20547 194: ok 20548 194: ok 20549 194: ok 20550 194: ok 20551 194: ok 20552 194: ok 20553 194: ok 20554 194: ok 20555 194: ok 20556 194: ok 20557 194: ok 20558 194: ok 20559 194: ok 20560 194: ok 20561 194: ok 20562 194: ok 20563 194: ok 20564 194: ok 20565 194: ok 20566 194: ok 20567 194: ok 20568 194: ok 20569 194: ok 20570 194: ok 20571 194: ok 20572 194: ok 20573 194: ok 20574 194: ok 20575 194: ok 20576 194: ok 20577 194: ok 20578 194: ok 20579 194: ok 20580 194: ok 20581 194: ok 20582 194: ok 20583 194: ok 20584 194: ok 20585 194: ok 20586 194: ok 20587 194: ok 20588 194: ok 20589 194: ok 20590 194: ok 20591 194: ok 20592 194: ok 20593 194: ok 20594 194: ok 20595 194: ok 20596 194: ok 20597 194: ok 20598 194: ok 20599 194: ok 20600 194: ok 20601 194: ok 20602 194: ok 20603 194: ok 20604 194: ok 20605 194: ok 20606 194: ok 20607 194: ok 20608 194: ok 20609 194: ok 20610 194: ok 20611 194: ok 20612 194: ok 20613 194: ok 20614 194: ok 20615 194: ok 20616 194: ok 20617 194: ok 20618 194: ok 20619 194: ok 20620 194: ok 20621 194: ok 20622 194: ok 20623 194: ok 20624 194: ok 20625 194: ok 20626 194: ok 20627 194: ok 20628 194: ok 20629 194: ok 20630 194: ok 20631 194: ok 20632 194: ok 20633 194: ok 20634 194: ok 20635 194: ok 20636 194: ok 20637 194: ok 20638 194: ok 20639 194: ok 20640 194: ok 20641 194: ok 20642 194: ok 20643 194: ok 20644 194: ok 20645 194: ok 20646 194: ok 20647 194: ok 20648 194: ok 20649 194: ok 20650 194: ok 20651 194: ok 20652 194: ok 20653 194: ok 20654 194: ok 20655 194: ok 20656 194: ok 20657 194: ok 20658 194: ok 20659 194: ok 20660 194: ok 20661 194: ok 20662 194: ok 20663 194: ok 20664 194: ok 20665 194: ok 20666 194: ok 20667 194: ok 20668 194: ok 20669 194: ok 20670 194: ok 20671 194: ok 20672 194: ok 20673 194: ok 20674 194: ok 20675 194: ok 20676 194: ok 20677 194: ok 20678 194: ok 20679 194: ok 20680 194: ok 20681 194: ok 20682 194: ok 20683 194: ok 20684 194: ok 20685 194: ok 20686 194: ok 20687 194: ok 20688 194: ok 20689 194: ok 20690 194: ok 20691 194: ok 20692 194: ok 20693 194: ok 20694 194: ok 20695 194: ok 20696 194: ok 20697 194: ok 20698 194: ok 20699 194: ok 20700 194: ok 20701 194: ok 20702 194: ok 20703 194: ok 20704 194: ok 20705 194: ok 20706 194: ok 20707 194: ok 20708 194: ok 20709 194: ok 20710 194: ok 20711 194: ok 20712 194: ok 20713 194: ok 20714 194: ok 20715 194: ok 20716 194: ok 20717 194: ok 20718 194: ok 20719 194: ok 20720 194: ok 20721 194: ok 20722 194: ok 20723 194: ok 20724 194: ok 20725 194: ok 20726 194: ok 20727 194: ok 20728 194: ok 20729 194: ok 20730 194: ok 20731 194: ok 20732 194: ok 20733 194: ok 20734 194: ok 20735 194: ok 20736 194: ok 20737 194: ok 20738 194: ok 20739 194: ok 20740 194: ok 20741 194: ok 20742 194: ok 20743 194: ok 20744 194: ok 20745 194: ok 20746 194: ok 20747 194: ok 20748 194: ok 20749 194: ok 20750 194: ok 20751 194: ok 20752 194: ok 20753 194: ok 20754 194: ok 20755 194: ok 20756 194: ok 20757 194: ok 20758 194: ok 20759 194: ok 20760 194: ok 20761 194: ok 20762 194: ok 20763 194: ok 20764 194: ok 20765 194: ok 20766 194: ok 20767 194: ok 20768 194: ok 20769 194: ok 20770 194: ok 20771 194: ok 20772 194: ok 20773 194: ok 20774 194: ok 20775 194: ok 20776 194: ok 20777 194: ok 20778 194: ok 20779 194: ok 20780 194: ok 20781 194: ok 20782 194: ok 20783 194: ok 20784 194: ok 20785 194: ok 20786 194: ok 20787 194: ok 20788 194: ok 20789 194: ok 20790 194: ok 20791 194: ok 20792 194: ok 20793 194: ok 20794 194: ok 20795 194: ok 20796 194: ok 20797 194: ok 20798 194: ok 20799 194: ok 20800 194: ok 20801 194: ok 20802 194: ok 20803 194: ok 20804 194: ok 20805 194: ok 20806 194: ok 20807 194: ok 20808 194: ok 20809 194: ok 20810 194: ok 20811 194: ok 20812 194: ok 20813 194: ok 20814 194: ok 20815 194: ok 20816 194: ok 20817 194: ok 20818 194: ok 20819 194: ok 20820 194: ok 20821 194: ok 20822 194: ok 20823 194: ok 20824 194: ok 20825 194: ok 20826 194: ok 20827 194: ok 20828 194: ok 20829 194: ok 20830 194: ok 20831 194: ok 20832 194: ok 20833 194: ok 20834 194: ok 20835 194: ok 20836 194: ok 20837 194: ok 20838 194: ok 20839 194: ok 20840 194: ok 20841 194: ok 20842 194: ok 20843 194: ok 20844 194: ok 20845 194: ok 20846 194: ok 20847 194: ok 20848 194: ok 20849 194: ok 20850 194: ok 20851 194: ok 20852 194: ok 20853 194: ok 20854 194: ok 20855 194: ok 20856 194: ok 20857 194: ok 20858 194: ok 20859 194: ok 20860 194: ok 20861 194: ok 20862 194: ok 20863 194: ok 20864 194: ok 20865 194: ok 20866 194: ok 20867 194: ok 20868 194: ok 20869 194: ok 20870 194: ok 20871 194: ok 20872 194: ok 20873 194: ok 20874 194: ok 20875 194: ok 20876 194: ok 20877 194: ok 20878 194: ok 20879 194: ok 20880 194: ok 20881 194: ok 20882 194: ok 20883 194: ok 20884 194: ok 20885 194: ok 20886 194: ok 20887 194: ok 20888 194: ok 20889 194: ok 20890 194: ok 20891 194: ok 20892 194: ok 20893 194: ok 20894 194: ok 20895 194: ok 20896 194: ok 20897 194: ok 20898 194: ok 20899 194: ok 20900 194: ok 20901 194: ok 20902 194: ok 20903 194: ok 20904 194: ok 20905 194: ok 20906 194: ok 20907 194: ok 20908 194: ok 20909 194: ok 20910 194: ok 20911 194: ok 20912 194: ok 20913 194: ok 20914 194: ok 20915 194: ok 20916 194: ok 20917 194: ok 20918 194: ok 20919 194: ok 20920 194: ok 20921 194: ok 20922 194: ok 20923 194: ok 20924 194: ok 20925 194: ok 20926 194: ok 20927 194: ok 20928 194: ok 20929 194: ok 20930 194: ok 20931 194: ok 20932 194: ok 20933 194: ok 20934 194: ok 20935 194: ok 20936 194: ok 20937 194: ok 20938 194: ok 20939 194: ok 20940 194: ok 20941 194: ok 20942 194: ok 20943 194: ok 20944 194: ok 20945 194: ok 20946 194: ok 20947 194: ok 20948 194: ok 20949 194: ok 20950 194: ok 20951 194: ok 20952 194: ok 20953 194: ok 20954 194: ok 20955 194: ok 20956 194: ok 20957 194: ok 20958 194: ok 20959 194: ok 20960 194: ok 20961 194: ok 20962 194: ok 20963 194: ok 20964 194: ok 20965 194: ok 20966 194: ok 20967 194: ok 20968 194: ok 20969 194: ok 20970 194: ok 20971 194: ok 20972 194: ok 20973 194: ok 20974 194: ok 20975 194: ok 20976 194: ok 20977 194: ok 20978 194: ok 20979 194: ok 20980 194: ok 20981 194: ok 20982 194: ok 20983 194: ok 20984 194: ok 20985 194: ok 20986 194: ok 20987 194: ok 20988 194: ok 20989 194: ok 20990 194: ok 20991 194: ok 20992 194: ok 20993 194: ok 20994 194: ok 20995 194: ok 20996 194: ok 20997 194: ok 20998 194: ok 20999 194: ok 21000 194: ok 21001 194: ok 21002 194: ok 21003 194: ok 21004 194: ok 21005 194: ok 21006 194: ok 21007 194: ok 21008 194: ok 21009 194: ok 21010 194: ok 21011 194: ok 21012 194: ok 21013 194: ok 21014 194: ok 21015 194: ok 21016 194: ok 21017 194: ok 21018 194: ok 21019 194: ok 21020 194: ok 21021 194: ok 21022 194: ok 21023 194: ok 21024 194: ok 21025 194: ok 21026 194: ok 21027 194: ok 21028 194: ok 21029 194: ok 21030 194: ok 21031 194: ok 21032 194: ok 21033 194: ok 21034 194: ok 21035 194: ok 21036 194: ok 21037 194: ok 21038 194: ok 21039 194: ok 21040 194: ok 21041 194: ok 21042 194: ok 21043 194: ok 21044 194: ok 21045 194: ok 21046 194: ok 21047 194: ok 21048 194: ok 21049 194: ok 21050 194: ok 21051 194: ok 21052 194: ok 21053 194: ok 21054 194: ok 21055 194: ok 21056 194: ok 21057 194: ok 21058 194: ok 21059 194: ok 21060 194: ok 21061 194: ok 21062 194: ok 21063 194: ok 21064 194: ok 21065 194: ok 21066 194: ok 21067 194: ok 21068 194: ok 21069 194: ok 21070 194: ok 21071 194: ok 21072 194: ok 21073 194: ok 21074 194: ok 21075 194: ok 21076 194: ok 21077 194: ok 21078 194: ok 21079 194: ok 21080 194: ok 21081 194: ok 21082 194: ok 21083 194: ok 21084 194: ok 21085 194: ok 21086 194: ok 21087 194: ok 21088 194: ok 21089 194: ok 21090 194: ok 21091 194: ok 21092 194: ok 21093 194: ok 21094 194: ok 21095 194: ok 21096 194: ok 21097 194: ok 21098 194: ok 21099 194: ok 21100 194: ok 21101 194: ok 21102 194: ok 21103 194: ok 21104 194: ok 21105 194: ok 21106 194: ok 21107 194: ok 21108 194: ok 21109 194: ok 21110 194: ok 21111 194: ok 21112 194: ok 21113 194: ok 21114 194: ok 21115 194: ok 21116 194: ok 21117 194: ok 21118 194: ok 21119 194: ok 21120 194: ok 21121 194: ok 21122 194: ok 21123 194: ok 21124 194: ok 21125 194: ok 21126 194: ok 21127 194: ok 21128 194: ok 21129 194: ok 21130 194: ok 21131 194: ok 21132 194: ok 21133 194: ok 21134 194: ok 21135 194: ok 21136 194: ok 21137 194: ok 21138 194: ok 21139 194: ok 21140 194: ok 21141 194: ok 21142 194: ok 21143 194: ok 21144 194: ok 21145 194: ok 21146 194: ok 21147 194: ok 21148 194: ok 21149 194: ok 21150 194: ok 21151 194: ok 21152 194: ok 21153 194: ok 21154 194: ok 21155 194: ok 21156 194: ok 21157 194: ok 21158 194: ok 21159 194: ok 21160 194: ok 21161 194: ok 21162 194: ok 21163 194: ok 21164 194: ok 21165 194: ok 21166 194: ok 21167 194: ok 21168 194: ok 21169 194: ok 21170 194: ok 21171 194: ok 21172 194: ok 21173 194: ok 21174 194: ok 21175 194: ok 21176 194: ok 21177 194: ok 21178 194: ok 21179 194: ok 21180 194: ok 21181 194: ok 21182 194: ok 21183 194: ok 21184 194: ok 21185 194: ok 21186 194: ok 21187 194: ok 21188 194: ok 21189 194: ok 21190 194: ok 21191 194: ok 21192 194: ok 21193 194: ok 21194 194: ok 21195 194: ok 21196 194: ok 21197 194: ok 21198 194: ok 21199 194: ok 21200 194: ok 21201 194: ok 21202 194: ok 21203 194: ok 21204 194: ok 21205 194: ok 21206 194: ok 21207 194: ok 21208 194: ok 21209 194: ok 21210 194: ok 21211 194: ok 21212 194: ok 21213 194: ok 21214 194: ok 21215 194: ok 21216 194: ok 21217 194: ok 21218 194: ok 21219 194: ok 21220 194: ok 21221 194: ok 21222 194: ok 21223 194: ok 21224 194: ok 21225 194: ok 21226 194: ok 21227 194: ok 21228 194: ok 21229 194: ok 21230 194: ok 21231 194: ok 21232 194: ok 21233 194: ok 21234 194: ok 21235 194: ok 21236 194: ok 21237 194: ok 21238 194: ok 21239 194: ok 21240 194: ok 21241 194: ok 21242 194: ok 21243 194: ok 21244 194: ok 21245 194: ok 21246 194: ok 21247 194: ok 21248 194: ok 21249 194: ok 21250 194: ok 21251 194: ok 21252 194: ok 21253 194: ok 21254 194: ok 21255 194: ok 21256 194: ok 21257 194: ok 21258 194: ok 21259 194: ok 21260 194: ok 21261 194: ok 21262 194: ok 21263 194: ok 21264 194: ok 21265 194: ok 21266 194: ok 21267 194: ok 21268 194: ok 21269 194: ok 21270 194: ok 21271 194: ok 21272 194: ok 21273 194: ok 21274 194: ok 21275 194: ok 21276 194: ok 21277 194: ok 21278 194: ok 21279 194: ok 21280 194: ok 21281 194: ok 21282 194: ok 21283 194: ok 21284 194: ok 21285 194: ok 21286 194: ok 21287 194: ok 21288 194: ok 21289 194: ok 21290 194: ok 21291 194: ok 21292 194: ok 21293 194: ok 21294 194: ok 21295 194: ok 21296 194: ok 21297 194: ok 21298 194: ok 21299 194: ok 21300 194: ok 21301 194: ok 21302 194: ok 21303 194: ok 21304 194: ok 21305 194: ok 21306 194: ok 21307 194: ok 21308 194: ok 21309 194: ok 21310 194: ok 21311 194: ok 21312 194: ok 21313 194: ok 21314 194: ok 21315 194: ok 21316 194: ok 21317 194: ok 21318 194: ok 21319 194: ok 21320 194: ok 21321 194: ok 21322 194: ok 21323 194: ok 21324 194: ok 21325 194: ok 21326 194: ok 21327 194: ok 21328 194: ok 21329 194: ok 21330 194: ok 21331 194: ok 21332 194: ok 21333 194: ok 21334 194: ok 21335 194: ok 21336 194: ok 21337 194: ok 21338 194: ok 21339 194: ok 21340 194: ok 21341 194: ok 21342 194: ok 21343 194: ok 21344 194: ok 21345 194: ok 21346 194: ok 21347 194: ok 21348 194: ok 21349 194: ok 21350 194: ok 21351 194: ok 21352 194: ok 21353 194: ok 21354 194: ok 21355 194: ok 21356 194: ok 21357 194: ok 21358 194: ok 21359 194: ok 21360 194: ok 21361 194: ok 21362 194: ok 21363 194: ok 21364 194: ok 21365 194: ok 21366 194: ok 21367 194: ok 21368 194: ok 21369 194: ok 21370 194: ok 21371 194: ok 21372 194: ok 21373 194: ok 21374 194: ok 21375 194: ok 21376 194: ok 21377 194: ok 21378 194: ok 21379 194: ok 21380 194: ok 21381 194: ok 21382 194: ok 21383 194: ok 21384 194: ok 21385 194: ok 21386 194: ok 21387 194: ok 21388 194: ok 21389 194: ok 21390 194: ok 21391 194: ok 21392 194: ok 21393 194: ok 21394 194: ok 21395 194: ok 21396 194: ok 21397 194: ok 21398 194: ok 21399 194: ok 21400 194: ok 21401 194: ok 21402 194: ok 21403 194: ok 21404 194: ok 21405 194: ok 21406 194: ok 21407 194: ok 21408 194: ok 21409 194: ok 21410 194: ok 21411 194: ok 21412 194: ok 21413 194: ok 21414 194: ok 21415 194: ok 21416 194: ok 21417 194: ok 21418 194: ok 21419 194: ok 21420 194: ok 21421 194: ok 21422 194: ok 21423 194: ok 21424 194: ok 21425 194: ok 21426 194: ok 21427 194: ok 21428 194: ok 21429 194: ok 21430 194: ok 21431 194: ok 21432 194: ok 21433 194: ok 21434 194: ok 21435 194: ok 21436 194: ok 21437 194: ok 21438 194: ok 21439 194: ok 21440 194: ok 21441 194: ok 21442 194: ok 21443 194: ok 21444 194: ok 21445 194: ok 21446 194: ok 21447 194: ok 21448 194: ok 21449 194: ok 21450 194: ok 21451 194: ok 21452 194: ok 21453 194: ok 21454 194: ok 21455 194: ok 21456 194: ok 21457 194: ok 21458 194: ok 21459 194: ok 21460 194: ok 21461 194: ok 21462 194: ok 21463 194: ok 21464 194: ok 21465 194: ok 21466 194: ok 21467 194: ok 21468 194: ok 21469 194: ok 21470 194: ok 21471 194: ok 21472 194: ok 21473 194: ok 21474 194: ok 21475 194: ok 21476 194: ok 21477 194: ok 21478 194: ok 21479 194: ok 21480 194: ok 21481 194: ok 21482 194: ok 21483 194: ok 21484 194: ok 21485 194: ok 21486 194: ok 21487 194: ok 21488 194: ok 21489 194: ok 21490 194: ok 21491 194: ok 21492 194: ok 21493 194: ok 21494 194: ok 21495 194: ok 21496 194: ok 21497 194: ok 21498 194: ok 21499 194: ok 21500 194: ok 21501 194: ok 21502 194: ok 21503 194: ok 21504 194: ok 21505 194: ok 21506 194: ok 21507 194: ok 21508 194: ok 21509 194: ok 21510 194: ok 21511 194: ok 21512 194: ok 21513 194: ok 21514 194: ok 21515 194: ok 21516 194: ok 21517 194: ok 21518 194: ok 21519 194: ok 21520 194: ok 21521 194: ok 21522 194: ok 21523 194: ok 21524 194: ok 21525 194: ok 21526 194: ok 21527 194: ok 21528 194: ok 21529 194: ok 21530 194: ok 21531 194: ok 21532 194: ok 21533 194: ok 21534 194: ok 21535 194: ok 21536 194: ok 21537 194: ok 21538 194: ok 21539 194: ok 21540 194: ok 21541 194: ok 21542 194: ok 21543 194: ok 21544 194: ok 21545 194: ok 21546 194: ok 21547 194: ok 21548 194: ok 21549 194: ok 21550 194: ok 21551 194: ok 21552 194: ok 21553 194: ok 21554 194: ok 21555 194: ok 21556 194: ok 21557 194: ok 21558 194: ok 21559 194: ok 21560 194: ok 21561 194: ok 21562 194: ok 21563 194: ok 21564 194: ok 21565 194: ok 21566 194: ok 21567 194: ok 21568 194: ok 21569 194: ok 21570 194: ok 21571 194: ok 21572 194: ok 21573 194: ok 21574 194: ok 21575 194: ok 21576 194: ok 21577 194: ok 21578 194: ok 21579 194: ok 21580 194: ok 21581 194: ok 21582 194: ok 21583 194: ok 21584 194: ok 21585 194: ok 21586 194: ok 21587 194: ok 21588 194: ok 21589 194: ok 21590 194: ok 21591 194: ok 21592 194: ok 21593 194: ok 21594 194: ok 21595 194: ok 21596 194: ok 21597 194: ok 21598 194: ok 21599 194: ok 21600 194: ok 21601 194: ok 21602 194: ok 21603 194: ok 21604 194: ok 21605 194: ok 21606 194: ok 21607 194: ok 21608 194: ok 21609 194: ok 21610 194: ok 21611 194: ok 21612 194: ok 21613 194: ok 21614 194: ok 21615 194: ok 21616 194: ok 21617 194: ok 21618 194: ok 21619 194: ok 21620 194: ok 21621 194: ok 21622 194: ok 21623 194: ok 21624 194: ok 21625 194: ok 21626 194: ok 21627 194: ok 21628 194: ok 21629 194: ok 21630 194: ok 21631 194: ok 21632 194: ok 21633 194: ok 21634 194: ok 21635 194: ok 21636 194: ok 21637 194: ok 21638 194: ok 21639 194: ok 21640 194: ok 21641 194: ok 21642 194: ok 21643 194: ok 21644 194: ok 21645 194: ok 21646 194: ok 21647 194: ok 21648 194: ok 21649 194: ok 21650 194: ok 21651 194: ok 21652 194: ok 21653 194: ok 21654 194: ok 21655 194: ok 21656 194: ok 21657 194: ok 21658 194: ok 21659 194: ok 21660 194: ok 21661 194: ok 21662 194: ok 21663 194: ok 21664 194: ok 21665 194: ok 21666 194: ok 21667 194: ok 21668 194: ok 21669 194: ok 21670 194: ok 21671 194: ok 21672 194: ok 21673 194: ok 21674 194: ok 21675 194: ok 21676 194: ok 21677 194: ok 21678 194: ok 21679 194: ok 21680 194: ok 21681 194: ok 21682 194: ok 21683 194: ok 21684 194: ok 21685 194: ok 21686 194: ok 21687 194: ok 21688 194: ok 21689 194: ok 21690 194: ok 21691 194: ok 21692 194: ok 21693 194: ok 21694 194: ok 21695 194: ok 21696 194: ok 21697 194: ok 21698 194: ok 21699 194: ok 21700 194: ok 21701 194: ok 21702 194: ok 21703 194: ok 21704 194: ok 21705 194: ok 21706 194: ok 21707 194: ok 21708 194: ok 21709 194: ok 21710 194: ok 21711 194: ok 21712 194: ok 21713 194: ok 21714 194: ok 21715 194: ok 21716 194: ok 21717 194: ok 21718 194: ok 21719 194: ok 21720 194: ok 21721 194: ok 21722 194: ok 21723 194: ok 21724 194: ok 21725 194: ok 21726 194: ok 21727 194: ok 21728 194: ok 21729 194: ok 21730 194: ok 21731 194: ok 21732 194: ok 21733 194: ok 21734 194: ok 21735 194: ok 21736 194: ok 21737 194: ok 21738 194: ok 21739 194: ok 21740 194: ok 21741 194: ok 21742 194: ok 21743 194: ok 21744 194: ok 21745 194: ok 21746 194: ok 21747 194: ok 21748 194: ok 21749 194: ok 21750 194: ok 21751 194: ok 21752 194: ok 21753 194: ok 21754 194: ok 21755 194: ok 21756 194: ok 21757 194: ok 21758 194: ok 21759 194: ok 21760 194: ok 21761 194: ok 21762 194: ok 21763 194: ok 21764 194: ok 21765 194: ok 21766 194: ok 21767 194: ok 21768 194: ok 21769 194: ok 21770 194: ok 21771 194: ok 21772 194: ok 21773 194: ok 21774 194: ok 21775 194: ok 21776 194: ok 21777 194: ok 21778 194: ok 21779 194: ok 21780 194: ok 21781 194: ok 21782 194: ok 21783 194: ok 21784 194: ok 21785 194: ok 21786 194: ok 21787 194: ok 21788 194: ok 21789 194: ok 21790 194: ok 21791 194: ok 21792 194: ok 21793 194: ok 21794 194: ok 21795 194: ok 21796 194: ok 21797 194: ok 21798 194: ok 21799 194: ok 21800 194: ok 21801 194: ok 21802 194: ok 21803 194: ok 21804 194: ok 21805 194: ok 21806 194: ok 21807 194: ok 21808 194: ok 21809 194: ok 21810 194: ok 21811 194: ok 21812 194: ok 21813 194: ok 21814 194: ok 21815 194: ok 21816 194: ok 21817 194: ok 21818 194: ok 21819 194: ok 21820 194: ok 21821 194: ok 21822 194: ok 21823 194: ok 21824 194: ok 21825 194: ok 21826 194: ok 21827 194: ok 21828 194: ok 21829 194: ok 21830 194: ok 21831 194: ok 21832 194: ok 21833 194: ok 21834 194: ok 21835 194: ok 21836 194: ok 21837 194: ok 21838 194: ok 21839 194: ok 21840 194: ok 21841 194: ok 21842 194: ok 21843 194: ok 21844 194: ok 21845 194: ok 21846 194: ok 21847 194: ok 21848 194: ok 21849 194: ok 21850 194: ok 21851 194: ok 21852 194: ok 21853 194: ok 21854 194: ok 21855 194: ok 21856 194: ok 21857 194: ok 21858 194: ok 21859 194: ok 21860 194: ok 21861 194: ok 21862 194: ok 21863 194: ok 21864 194: ok 21865 194: ok 21866 194: ok 21867 194: ok 21868 194: ok 21869 194: ok 21870 194: ok 21871 194: ok 21872 194: ok 21873 194: ok 21874 194: ok 21875 194: ok 21876 194: ok 21877 194: ok 21878 194: ok 21879 194: ok 21880 194: ok 21881 194: ok 21882 194: ok 21883 194: ok 21884 194: ok 21885 194: ok 21886 194: ok 21887 194: ok 21888 194: ok 21889 194: ok 21890 194: ok 21891 194: ok 21892 194: ok 21893 194: ok 21894 194: ok 21895 194: ok 21896 194: ok 21897 194: ok 21898 194: ok 21899 194: ok 21900 194: ok 21901 194: ok 21902 194: ok 21903 194: ok 21904 194: ok 21905 194: ok 21906 194: ok 21907 194: ok 21908 194: ok 21909 194: ok 21910 194: ok 21911 194: ok 21912 194: ok 21913 194: ok 21914 194: ok 21915 194: ok 21916 194: ok 21917 194: ok 21918 194: ok 21919 194: ok 21920 194: ok 21921 194: ok 21922 194: ok 21923 194: ok 21924 194: ok 21925 194: ok 21926 194: ok 21927 194: ok 21928 194: ok 21929 194: ok 21930 194: ok 21931 194: ok 21932 194: ok 21933 194: ok 21934 194: ok 21935 194: ok 21936 194: ok 21937 194: ok 21938 194: ok 21939 194: ok 21940 194: ok 21941 194: ok 21942 194: ok 21943 194: ok 21944 194: ok 21945 194: ok 21946 194: ok 21947 194: ok 21948 194: ok 21949 194: ok 21950 194: ok 21951 194: ok 21952 194: ok 21953 194: ok 21954 194: ok 21955 194: ok 21956 194: ok 21957 194: ok 21958 194: ok 21959 194: ok 21960 194: ok 21961 194: ok 21962 194: ok 21963 194: ok 21964 194: ok 21965 194: ok 21966 194: ok 21967 194: ok 21968 194: ok 21969 194: ok 21970 194: ok 21971 194: ok 21972 194: ok 21973 194: ok 21974 194: ok 21975 194: ok 21976 194: ok 21977 194: ok 21978 194: ok 21979 194: ok 21980 194: ok 21981 194: ok 21982 194: ok 21983 194: ok 21984 194: ok 21985 194: ok 21986 194: ok 21987 194: ok 21988 194: ok 21989 194: ok 21990 194: ok 21991 194: ok 21992 194: ok 21993 194: ok 21994 194: ok 21995 194: ok 21996 194: ok 21997 194: ok 21998 194: ok 21999 194: ok 22000 194: ok 22001 194: ok 22002 194: ok 22003 194: ok 22004 194: ok 22005 194: ok 22006 194: ok 22007 194: ok 22008 194: ok 22009 194: ok 22010 194: ok 22011 194: ok 22012 194: ok 22013 194: ok 22014 194: ok 22015 194: ok 22016 194: ok 22017 194: ok 22018 194: ok 22019 194: ok 22020 194: ok 22021 194: ok 22022 194: ok 22023 194: ok 22024 194: ok 22025 194: ok 22026 194: ok 22027 194: ok 22028 194: ok 22029 194: ok 22030 194: ok 22031 194: ok 22032 194: ok 22033 194: ok 22034 194: ok 22035 194: ok 22036 194: ok 22037 194: ok 22038 194: ok 22039 194: ok 22040 194: ok 22041 194: ok 22042 194: ok 22043 194: ok 22044 194: ok 22045 194: ok 22046 194: ok 22047 194: ok 22048 194: ok 22049 194: ok 22050 194: ok 22051 194: ok 22052 194: ok 22053 194: ok 22054 194: ok 22055 194: ok 22056 194: ok 22057 194: ok 22058 194: ok 22059 194: ok 22060 194: ok 22061 194: ok 22062 194: ok 22063 194: ok 22064 194: ok 22065 194: ok 22066 194: ok 22067 194: ok 22068 194: ok 22069 194: ok 22070 194: ok 22071 194: ok 22072 194: ok 22073 194: ok 22074 194: ok 22075 194: ok 22076 194: ok 22077 194: ok 22078 194: ok 22079 194: ok 22080 194: ok 22081 194: ok 22082 194: ok 22083 194: ok 22084 194: ok 22085 194: ok 22086 194: ok 22087 194: ok 22088 194: ok 22089 194: ok 22090 194: ok 22091 194: ok 22092 194: ok 22093 194: ok 22094 194: ok 22095 194: ok 22096 194: ok 22097 194: ok 22098 194: ok 22099 194: ok 22100 194: ok 22101 194: ok 22102 194: ok 22103 194: ok 22104 194: ok 22105 194: ok 22106 194: ok 22107 194: ok 22108 194: ok 22109 194: ok 22110 194: ok 22111 194: ok 22112 194: ok 22113 194: ok 22114 194: ok 22115 194: ok 22116 194: ok 22117 194: ok 22118 194: ok 22119 194: ok 22120 194: ok 22121 194: ok 22122 194: ok 22123 194: ok 22124 194: ok 22125 194: ok 22126 194: ok 22127 194: ok 22128 194: ok 22129 194: ok 22130 194: ok 22131 194: ok 22132 194: ok 22133 194: ok 22134 194: ok 22135 194: ok 22136 194: ok 22137 194: ok 22138 194: ok 22139 194: ok 22140 194: ok 22141 194: ok 22142 194: ok 22143 194: ok 22144 194: ok 22145 194: ok 22146 194: ok 22147 194: ok 22148 194: ok 22149 194: ok 22150 194: ok 22151 194: ok 22152 194: ok 22153 194: ok 22154 194: ok 22155 194: ok 22156 194: ok 22157 194: ok 22158 194: ok 22159 194: ok 22160 194: ok 22161 194: ok 22162 194: ok 22163 194: ok 22164 194: ok 22165 194: ok 22166 194: ok 22167 194: ok 22168 194: ok 22169 194: ok 22170 194: ok 22171 194: ok 22172 194: ok 22173 194: ok 22174 194: ok 22175 194: ok 22176 194: ok 22177 194: ok 22178 194: ok 22179 194: ok 22180 194: ok 22181 194: ok 22182 194: ok 22183 194: ok 22184 194: ok 22185 194: ok 22186 194: ok 22187 194: ok 22188 194: ok 22189 194: ok 22190 194: ok 22191 194: ok 22192 194: ok 22193 194: ok 22194 194: ok 22195 194: ok 22196 194: ok 22197 194: ok 22198 194: ok 22199 194: ok 22200 194: ok 22201 194: ok 22202 194: ok 22203 194: ok 22204 194: ok 22205 194: ok 22206 194: ok 22207 194: ok 22208 194: ok 22209 194: ok 22210 194: ok 22211 194: ok 22212 194: ok 22213 194: ok 22214 194: ok 22215 194: ok 22216 194: ok 22217 194: ok 22218 194: ok 22219 194: ok 22220 194: ok 22221 194: ok 22222 194: ok 22223 194: ok 22224 194: ok 22225 194: ok 22226 194: ok 22227 194: ok 22228 194: ok 22229 194: ok 22230 194: ok 22231 194: ok 22232 194: ok 22233 194: ok 22234 194: ok 22235 194: ok 22236 194: ok 22237 194: ok 22238 194: ok 22239 194: ok 22240 194: ok 22241 194: ok 22242 194: ok 22243 194: ok 22244 194: ok 22245 194: ok 22246 194: ok 22247 194: ok 22248 194: ok 22249 194: ok 22250 194: ok 22251 194: ok 22252 194: ok 22253 194: ok 22254 194: ok 22255 194: ok 22256 194: ok 22257 194: ok 22258 194: ok 22259 194: ok 22260 194: ok 22261 194: ok 22262 194: ok 22263 194: ok 22264 194: ok 22265 194: ok 22266 194: ok 22267 194: ok 22268 194: ok 22269 194: ok 22270 194: ok 22271 194: ok 22272 194: ok 22273 194: ok 22274 194: ok 22275 194: ok 22276 194: ok 22277 194: ok 22278 194: ok 22279 194: ok 22280 194: ok 22281 194: ok 22282 194: ok 22283 194: ok 22284 194: ok 22285 194: ok 22286 194: ok 22287 194: ok 22288 194: ok 22289 194: ok 22290 194: ok 22291 194: ok 22292 194: ok 22293 194: ok 22294 194: ok 22295 194: ok 22296 194: ok 22297 194: ok 22298 194: ok 22299 194: ok 22300 194: ok 22301 194: ok 22302 194: ok 22303 194: ok 22304 194: ok 22305 194: ok 22306 194: ok 22307 194: ok 22308 194: ok 22309 194: ok 22310 194: ok 22311 194: ok 22312 194: ok 22313 194: ok 22314 194: ok 22315 194: ok 22316 194: ok 22317 194: ok 22318 194: ok 22319 194: ok 22320 194: ok 22321 194: ok 22322 194: ok 22323 194: ok 22324 194: ok 22325 194: ok 22326 194: ok 22327 194: ok 22328 194: ok 22329 194: ok 22330 194: ok 22331 194: ok 22332 194: ok 22333 194: ok 22334 194: ok 22335 194: ok 22336 194: ok 22337 194: ok 22338 194: ok 22339 194: ok 22340 194: ok 22341 194: ok 22342 194: ok 22343 194: ok 22344 194: ok 22345 194: ok 22346 194: ok 22347 194: ok 22348 194: ok 22349 194: ok 22350 194: ok 22351 194: ok 22352 194: ok 22353 194: ok 22354 194: ok 22355 194: ok 22356 194: ok 22357 194: ok 22358 194: ok 22359 194: ok 22360 194: ok 22361 194: ok 22362 194: ok 22363 194: ok 22364 194: ok 22365 194: ok 22366 194: ok 22367 194: ok 22368 194: ok 22369 194: ok 22370 194: ok 22371 194: ok 22372 194: ok 22373 194: ok 22374 194: ok 22375 194: ok 22376 194: ok 22377 194: ok 22378 194: ok 22379 194: ok 22380 194: ok 22381 194: ok 22382 194: ok 22383 194: ok 22384 194: ok 22385 194: ok 22386 194: ok 22387 194: ok 22388 194: ok 22389 194: ok 22390 194: ok 22391 194: ok 22392 194: ok 22393 194: ok 22394 194: ok 22395 194: ok 22396 194: ok 22397 194: ok 22398 194: ok 22399 194: ok 22400 194: ok 22401 194: ok 22402 194: ok 22403 194: ok 22404 194: ok 22405 194: ok 22406 194: ok 22407 194: ok 22408 194: ok 22409 194: ok 22410 194: ok 22411 194: ok 22412 194: ok 22413 194: ok 22414 194: ok 22415 194: ok 22416 194: ok 22417 194: ok 22418 194: ok 22419 194: ok 22420 194: ok 22421 194: ok 22422 194: ok 22423 194: ok 22424 194: ok 22425 194: ok 22426 194: ok 22427 194: ok 22428 194: ok 22429 194: ok 22430 194: ok 22431 194: ok 22432 194: ok 22433 194: ok 22434 194: ok 22435 194: ok 22436 194: ok 22437 194: ok 22438 194: ok 22439 194: ok 22440 194: ok 22441 194: ok 22442 194: ok 22443 194: ok 22444 194: ok 22445 194: ok 22446 194: ok 22447 194: ok 22448 194: ok 22449 194: ok 22450 194: ok 22451 194: ok 22452 194: ok 22453 194: ok 22454 194: ok 22455 194: ok 22456 194: ok 22457 194: ok 22458 194: ok 22459 194: ok 22460 194: ok 22461 194: ok 22462 194: ok 22463 194: ok 22464 194: ok 22465 194: ok 22466 194: ok 22467 194: ok 22468 194: ok 22469 194: ok 22470 194: ok 22471 194: ok 22472 194: ok 22473 194: ok 22474 194: ok 22475 194: ok 22476 194: ok 22477 194: ok 22478 194: ok 22479 194: ok 22480 194: ok 22481 194: ok 22482 194: ok 22483 194: ok 22484 194: ok 22485 194: ok 22486 194: ok 22487 194: ok 22488 194: ok 22489 194: ok 22490 194: ok 22491 194: ok 22492 194: ok 22493 194: ok 22494 194: ok 22495 194: ok 22496 194: ok 22497 194: ok 22498 194: ok 22499 194: ok 22500 194: ok 22501 194: ok 22502 194: ok 22503 194: ok 22504 194: ok 22505 194: ok 22506 194: ok 22507 194: ok 22508 194: ok 22509 194: ok 22510 194: ok 22511 194: ok 22512 194: ok 22513 194: ok 22514 194: ok 22515 194: ok 22516 194: ok 22517 194: ok 22518 194: ok 22519 194: ok 22520 194: ok 22521 194: ok 22522 194: ok 22523 194: ok 22524 194: ok 22525 194: ok 22526 194: ok 22527 194: ok 22528 194: ok 22529 194: ok 22530 194: ok 22531 194: ok 22532 194: ok 22533 194: ok 22534 194: ok 22535 194: ok 22536 194: ok 22537 194: ok 22538 194: ok 22539 194: ok 22540 194: ok 22541 194: ok 22542 194: ok 22543 194: ok 22544 194: ok 22545 194: ok 22546 194: ok 22547 194: ok 22548 194: ok 22549 194: ok 22550 194: ok 22551 194: ok 22552 194: ok 22553 194: ok 22554 194: ok 22555 194: ok 22556 194: ok 22557 194: ok 22558 194: ok 22559 194: ok 22560 194: ok 22561 194: ok 22562 194: ok 22563 194: ok 22564 194: ok 22565 194: ok 22566 194: ok 22567 194: ok 22568 194: ok 22569 194: ok 22570 194: ok 22571 194: ok 22572 194: ok 22573 194: ok 22574 194: ok 22575 194: ok 22576 194: ok 22577 194: ok 22578 194: ok 22579 194: ok 22580 194: ok 22581 194: ok 22582 194: ok 22583 194: ok 22584 194: ok 22585 194: ok 22586 194: ok 22587 194: ok 22588 194: ok 22589 194: ok 22590 194: ok 22591 194: ok 22592 194: ok 22593 194: ok 22594 194: ok 22595 194: ok 22596 194: ok 22597 194: ok 22598 194: ok 22599 194: ok 22600 194: ok 22601 194: ok 22602 194: ok 22603 194: ok 22604 194: ok 22605 194: ok 22606 194: ok 22607 194: ok 22608 194: ok 22609 194: ok 22610 194: ok 22611 194: ok 22612 194: ok 22613 194: ok 22614 194: ok 22615 194: ok 22616 194: ok 22617 194: ok 22618 194: ok 22619 194: ok 22620 194: ok 22621 194: ok 22622 194: ok 22623 194: ok 22624 194: ok 22625 194: ok 22626 194: ok 22627 194: ok 22628 194: ok 22629 194: ok 22630 194: ok 22631 194: ok 22632 194: ok 22633 194: ok 22634 194: ok 22635 194: ok 22636 194: ok 22637 194: ok 22638 194: ok 22639 194: ok 22640 194: ok 22641 194: ok 22642 194: ok 22643 194: ok 22644 194: ok 22645 194: ok 22646 194: ok 22647 194: ok 22648 194: ok 22649 194: ok 22650 194: ok 22651 194: ok 22652 194: ok 22653 194: ok 22654 194: ok 22655 194: ok 22656 194: ok 22657 194: ok 22658 194: ok 22659 194: ok 22660 194: ok 22661 194: ok 22662 194: ok 22663 194: ok 22664 194: ok 22665 194: ok 22666 194: ok 22667 194: ok 22668 194: ok 22669 194: ok 22670 194: ok 22671 194: ok 22672 194: ok 22673 194: ok 22674 194: ok 22675 194: ok 22676 194: ok 22677 194: ok 22678 194: ok 22679 194: ok 22680 194: ok 22681 194: ok 22682 194: ok 22683 194: ok 22684 194: ok 22685 194: ok 22686 194: ok 22687 194: ok 22688 194: ok 22689 194: ok 22690 194: ok 22691 194: ok 22692 194: ok 22693 194: ok 22694 194: ok 22695 194: ok 22696 194: ok 22697 194: ok 22698 194: ok 22699 194: ok 22700 194: ok 22701 194: ok 22702 194: ok 22703 194: ok 22704 194: ok 22705 194: ok 22706 194: ok 22707 194: ok 22708 194: ok 22709 194: ok 22710 194: ok 22711 194: ok 22712 194: ok 22713 194: ok 22714 194: ok 22715 194: ok 22716 194: ok 22717 194: ok 22718 194: ok 22719 194: ok 22720 194: ok 22721 194: ok 22722 194: ok 22723 194: ok 22724 194: ok 22725 194: ok 22726 194: ok 22727 194: ok 22728 194: ok 22729 194: ok 22730 194: ok 22731 194: ok 22732 194: ok 22733 194: ok 22734 194: ok 22735 194: ok 22736 194: ok 22737 194: ok 22738 194: ok 22739 194: ok 22740 194: ok 22741 194: ok 22742 194: ok 22743 194: ok 22744 194: ok 22745 194: ok 22746 194: ok 22747 194: ok 22748 194: ok 22749 194: ok 22750 194: ok 22751 194: ok 22752 194: ok 22753 194: ok 22754 194: ok 22755 194: ok 22756 194: ok 22757 194: ok 22758 194: ok 22759 194: ok 22760 194: ok 22761 194: ok 22762 194: ok 22763 194: ok 22764 194: ok 22765 194: ok 22766 194: ok 22767 194: ok 22768 194: ok 22769 194: ok 22770 194: ok 22771 194: ok 22772 194: ok 22773 194: ok 22774 194: ok 22775 194: ok 22776 194: ok 22777 194: ok 22778 194: ok 22779 194: ok 22780 194: ok 22781 194: ok 22782 194: ok 22783 194: ok 22784 194: ok 22785 194: ok 22786 194: ok 22787 194: ok 22788 194: ok 22789 194: ok 22790 194: ok 22791 194: ok 22792 194: ok 22793 194: ok 22794 194: ok 22795 194: ok 22796 194: ok 22797 194: ok 22798 194: ok 22799 194: ok 22800 194: ok 22801 194: ok 22802 194: ok 22803 194: ok 22804 194: ok 22805 194: ok 22806 194: ok 22807 194: ok 22808 194: ok 22809 194: ok 22810 194: ok 22811 194: ok 22812 194: ok 22813 194: ok 22814 194: ok 22815 194: ok 22816 194: ok 22817 194: ok 22818 194: ok 22819 194: ok 22820 194: ok 22821 194: ok 22822 194: ok 22823 194: ok 22824 194: ok 22825 194: ok 22826 194: ok 22827 194: ok 22828 194: ok 22829 194: ok 22830 194: ok 22831 194: ok 22832 194: ok 22833 194: ok 22834 194: ok 22835 194: ok 22836 194: ok 22837 194: ok 22838 194: ok 22839 194: ok 22840 194: ok 22841 194: ok 22842 194: ok 22843 194: ok 22844 194: ok 22845 194: ok 22846 194: ok 22847 194: ok 22848 194: ok 22849 194: ok 22850 194: ok 22851 194: ok 22852 194: ok 22853 194: ok 22854 194: ok 22855 194: ok 22856 194: ok 22857 194: ok 22858 194: ok 22859 194: ok 22860 194: ok 22861 194: ok 22862 194: ok 22863 194: ok 22864 194: ok 22865 194: ok 22866 194: ok 22867 194: ok 22868 194: ok 22869 194: ok 22870 194: ok 22871 194: ok 22872 194: ok 22873 194: ok 22874 194: ok 22875 194: ok 22876 194: ok 22877 194: ok 22878 194: ok 22879 194: ok 22880 194: ok 22881 194: ok 22882 194: ok 22883 194: ok 22884 194: ok 22885 194: ok 22886 194: ok 22887 194: ok 22888 194: ok 22889 194: ok 22890 194: ok 22891 194: ok 22892 194: ok 22893 194: ok 22894 194: ok 22895 194: ok 22896 194: ok 22897 194: ok 22898 194: ok 22899 194: ok 22900 194: ok 22901 194: ok 22902 194: ok 22903 194: ok 22904 194: ok 22905 194: ok 22906 194: ok 22907 194: ok 22908 194: ok 22909 194: ok 22910 194: ok 22911 194: ok 22912 194: ok 22913 194: ok 22914 194: ok 22915 194: ok 22916 194: ok 22917 194: ok 22918 194: ok 22919 194: ok 22920 194: ok 22921 194: ok 22922 194: ok 22923 194: ok 22924 194: ok 22925 194: ok 22926 194: ok 22927 194: ok 22928 194: ok 22929 194: ok 22930 194: ok 22931 194: ok 22932 194: ok 22933 194: ok 22934 194: ok 22935 194: ok 22936 194: ok 22937 194: ok 22938 194: ok 22939 194: ok 22940 194: ok 22941 194: ok 22942 194: ok 22943 194: ok 22944 194: ok 22945 194: ok 22946 194: ok 22947 194: ok 22948 194: ok 22949 194: ok 22950 194: ok 22951 194: ok 22952 194: ok 22953 194: ok 22954 194: ok 22955 194: ok 22956 194: ok 22957 194: ok 22958 194: ok 22959 194: ok 22960 194: ok 22961 194: ok 22962 194: ok 22963 194: ok 22964 194: ok 22965 194: ok 22966 194: ok 22967 194: ok 22968 194: ok 22969 194: ok 22970 194: ok 22971 194: ok 22972 194: ok 22973 194: ok 22974 194: ok 22975 194: ok 22976 194: ok 22977 194: ok 22978 194: ok 22979 194: ok 22980 194: ok 22981 194: ok 22982 194: ok 22983 194: ok 22984 194: ok 22985 194: ok 22986 194: ok 22987 194: ok 22988 194: ok 22989 194: ok 22990 194: ok 22991 194: ok 22992 194: ok 22993 194: ok 22994 194: ok 22995 194: ok 22996 194: ok 22997 194: ok 22998 194: ok 22999 194: ok 23000 194: ok 23001 194: ok 23002 194: ok 23003 194: ok 23004 194: ok 23005 194: ok 23006 194: ok 23007 194: ok 23008 194: ok 23009 194: ok 23010 194: ok 23011 194: ok 23012 194: ok 23013 194: ok 23014 194: ok 23015 194: ok 23016 194: ok 23017 194: ok 23018 194: ok 23019 194: ok 23020 194: ok 23021 194: ok 23022 194: ok 23023 194: ok 23024 194: ok 23025 194: ok 23026 194: ok 23027 194: ok 23028 194: ok 23029 194: ok 23030 194: ok 23031 194: ok 23032 194: ok 23033 194: ok 23034 194: ok 23035 194: ok 23036 194: ok 23037 194: ok 23038 194: ok 23039 194: ok 23040 194: ok 23041 194: ok 23042 194: ok 23043 194: ok 23044 194: ok 23045 194: ok 23046 194: ok 23047 194: ok 23048 194: ok 23049 194: ok 23050 194: ok 23051 194: ok 23052 194: ok 23053 194: ok 23054 194: ok 23055 194: ok 23056 194: ok 23057 194: ok 23058 194: ok 23059 194: ok 23060 194: ok 23061 194: ok 23062 194: ok 23063 194: ok 23064 194: ok 23065 194: ok 23066 194: ok 23067 194: ok 23068 194: ok 23069 194: ok 23070 194: ok 23071 194: ok 23072 194: ok 23073 194: ok 23074 194: ok 23075 194: ok 23076 194: ok 23077 194: ok 23078 194: ok 23079 194: ok 23080 194: ok 23081 194: ok 23082 194: ok 23083 194: ok 23084 194: ok 23085 194: ok 23086 194: ok 23087 194: ok 23088 194: ok 23089 194: ok 23090 194: ok 23091 194: ok 23092 194: ok 23093 194: ok 23094 194: ok 23095 194: ok 23096 194: ok 23097 194: ok 23098 194: ok 23099 194: ok 23100 194: ok 23101 194: ok 23102 194: ok 23103 194: ok 23104 194: ok 23105 194: ok 23106 194: ok 23107 194: ok 23108 194: ok 23109 194: ok 23110 194: ok 23111 194: ok 23112 194: ok 23113 194: ok 23114 194: ok 23115 194: ok 23116 194: ok 23117 194: ok 23118 194: ok 23119 194: ok 23120 194: ok 23121 194: ok 23122 194: ok 23123 194: ok 23124 194: ok 23125 194: ok 23126 194: ok 23127 194: ok 23128 194: ok 23129 194: ok 23130 194: ok 23131 194: ok 23132 194: ok 23133 194: ok 23134 194: ok 23135 194: ok 23136 194: ok 23137 194: ok 23138 194: ok 23139 194: ok 23140 194: ok 23141 194: ok 23142 194: ok 23143 194: ok 23144 194: ok 23145 194: ok 23146 194: ok 23147 194: ok 23148 194: ok 23149 194: ok 23150 194: ok 23151 194: ok 23152 194: ok 23153 194: ok 23154 194: ok 23155 194: ok 23156 194: ok 23157 194: ok 23158 194: ok 23159 194: ok 23160 194: ok 23161 194: ok 23162 194: ok 23163 194: ok 23164 194: ok 23165 194: ok 23166 194: ok 23167 194: ok 23168 194: ok 23169 194: ok 23170 194: ok 23171 194: ok 23172 194: ok 23173 194: ok 23174 194: ok 23175 194: ok 23176 194: ok 23177 194: ok 23178 194: ok 23179 194: ok 23180 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ok 23252 194: ok 23253 194: ok 23254 194: ok 23255 194: ok 23256 194: ok 23257 194: ok 23258 194: ok 23259 194: ok 23260 194: ok 23261 194: ok 23262 194: ok 23263 194: ok 23264 194: ok 23265 194: ok 23266 194: ok 23267 194: ok 23268 194: ok 23269 194: ok 23270 194: ok 23271 194: ok 23272 194: ok 23273 194: ok 23274 194: ok 23275 194: ok 23276 194: ok 23277 194: ok 23278 194: ok 23279 194: ok 23280 194: ok 23281 194: ok 23282 194: ok 23283 194: ok 23284 194: ok 23285 194: ok 23286 194: ok 23287 194: ok 23288 194: ok 23289 194: ok 23290 194: ok 23291 194: ok 23292 194: ok 23293 194: ok 23294 194: ok 23295 194: ok 23296 194: ok 23297 194: ok 23298 194: ok 23299 194: ok 23300 194: ok 23301 194: ok 23302 194: ok 23303 194: ok 23304 194: ok 23305 194: ok 23306 194: ok 23307 194: ok 23308 194: ok 23309 194: ok 23310 194: ok 23311 194: ok 23312 194: ok 23313 194: ok 23314 194: ok 23315 194: ok 23316 194: ok 23317 194: ok 23318 194: ok 23319 194: ok 23320 194: ok 23321 194: ok 23322 194: ok 23323 194: ok 23324 194: ok 23325 194: ok 23326 194: ok 23327 194: ok 23328 194: ok 23329 194: ok 23330 194: ok 23331 194: ok 23332 194: ok 23333 194: ok 23334 194: ok 23335 194: ok 23336 194: ok 23337 194: ok 23338 194: ok 23339 194: ok 23340 194: ok 23341 194: ok 23342 194: ok 23343 194: ok 23344 194: ok 23345 194: ok 23346 194: ok 23347 194: ok 23348 194: ok 23349 194: ok 23350 194: ok 23351 194: ok 23352 194: ok 23353 194: ok 23354 194: ok 23355 194: ok 23356 194: ok 23357 194: ok 23358 194: ok 23359 194: ok 23360 194: ok 23361 194: ok 23362 194: ok 23363 194: ok 23364 194: ok 23365 194: ok 23366 194: ok 23367 194: ok 23368 194: ok 23369 194: ok 23370 194: ok 23371 194: ok 23372 194: ok 23373 194: ok 23374 194: ok 23375 194: ok 23376 194: ok 23377 194: ok 23378 194: ok 23379 194: ok 23380 194: ok 23381 194: ok 23382 194: ok 23383 194: ok 23384 194: ok 23385 194: ok 23386 194: ok 23387 194: ok 23388 194: ok 23389 194: ok 23390 194: ok 23391 194: ok 23392 194: ok 23393 194: ok 23394 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ok 23466 194: ok 23467 194: ok 23468 194: ok 23469 194: ok 23470 194: ok 23471 194: ok 23472 194: ok 23473 194: ok 23474 194: ok 23475 194: ok 23476 194: ok 23477 194: ok 23478 194: ok 23479 194: ok 23480 194: ok 23481 194: ok 23482 194: ok 23483 194: ok 23484 194: ok 23485 194: ok 23486 194: ok 23487 194: ok 23488 194: ok 23489 194: ok 23490 194: ok 23491 194: ok 23492 194: ok 23493 194: ok 23494 194: ok 23495 194: ok 23496 194: ok 23497 194: ok 23498 194: ok 23499 194: ok 23500 194: ok 23501 194: ok 23502 194: ok 23503 194: ok 23504 194: ok 23505 194: ok 23506 194: ok 23507 194: ok 23508 194: ok 23509 194: ok 23510 194: ok 23511 194: ok 23512 194: ok 23513 194: ok 23514 194: ok 23515 194: ok 23516 194: ok 23517 194: ok 23518 194: ok 23519 194: ok 23520 194: ok 23521 194: ok 23522 194: ok 23523 194: ok 23524 194: ok 23525 194: ok 23526 194: ok 23527 194: ok 23528 194: ok 23529 194: ok 23530 194: ok 23531 194: ok 23532 194: ok 23533 194: ok 23534 194: ok 23535 194: ok 23536 194: ok 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ok 23680 194: ok 23681 194: ok 23682 194: ok 23683 194: ok 23684 194: ok 23685 194: ok 23686 194: ok 23687 194: ok 23688 194: ok 23689 194: ok 23690 194: ok 23691 194: ok 23692 194: ok 23693 194: ok 23694 194: ok 23695 194: ok 23696 194: ok 23697 194: ok 23698 194: ok 23699 194: ok 23700 194: ok 23701 194: ok 23702 194: ok 23703 194: ok 23704 194: ok 23705 194: ok 23706 194: ok 23707 194: ok 23708 194: ok 23709 194: ok 23710 194: ok 23711 194: ok 23712 194: ok 23713 194: ok 23714 194: ok 23715 194: ok 23716 194: ok 23717 194: ok 23718 194: ok 23719 194: ok 23720 194: ok 23721 194: ok 23722 194: ok 23723 194: ok 23724 194: ok 23725 194: ok 23726 194: ok 23727 194: ok 23728 194: ok 23729 194: ok 23730 194: ok 23731 194: ok 23732 194: ok 23733 194: ok 23734 194: ok 23735 194: ok 23736 194: ok 23737 194: ok 23738 194: ok 23739 194: ok 23740 194: ok 23741 194: ok 23742 194: ok 23743 194: ok 23744 194: ok 23745 194: ok 23746 194: ok 23747 194: ok 23748 194: ok 23749 194: ok 23750 194: ok 23751 194: ok 23752 194: ok 23753 194: ok 23754 194: ok 23755 194: ok 23756 194: ok 23757 194: ok 23758 194: ok 23759 194: ok 23760 194: ok 23761 194: ok 23762 194: ok 23763 194: ok 23764 194: ok 23765 194: ok 23766 194: ok 23767 194: ok 23768 194: ok 23769 194: ok 23770 194: ok 23771 194: ok 23772 194: ok 23773 194: ok 23774 194: ok 23775 194: ok 23776 194: ok 23777 194: ok 23778 194: ok 23779 194: ok 23780 194: ok 23781 194: ok 23782 194: ok 23783 194: ok 23784 194: ok 23785 194: ok 23786 194: ok 23787 194: ok 23788 194: ok 23789 194: ok 23790 194: ok 23791 194: ok 23792 194: ok 23793 194: ok 23794 194: ok 23795 194: ok 23796 194: ok 23797 194: ok 23798 194: ok 23799 194: ok 23800 194: ok 23801 194: ok 23802 194: ok 23803 194: ok 23804 194: ok 23805 194: ok 23806 194: ok 23807 194: ok 23808 194: ok 23809 194: ok 23810 194: ok 23811 194: ok 23812 194: ok 23813 194: ok 23814 194: ok 23815 194: ok 23816 194: ok 23817 194: ok 23818 194: ok 23819 194: ok 23820 194: ok 23821 194: ok 23822 194: ok 23823 194: ok 23824 194: ok 23825 194: ok 23826 194: ok 23827 194: ok 23828 194: ok 23829 194: ok 23830 194: ok 23831 194: ok 23832 194: ok 23833 194: ok 23834 194: ok 23835 194: ok 23836 194: ok 23837 194: ok 23838 194: ok 23839 194: ok 23840 194: ok 23841 194: ok 23842 194: ok 23843 194: ok 23844 194: ok 23845 194: ok 23846 194: ok 23847 194: ok 23848 194: ok 23849 194: ok 23850 194: ok 23851 194: ok 23852 194: ok 23853 194: ok 23854 194: ok 23855 194: ok 23856 194: ok 23857 194: ok 23858 194: ok 23859 194: ok 23860 194: ok 23861 194: ok 23862 194: ok 23863 194: ok 23864 194: ok 23865 194: ok 23866 194: ok 23867 194: ok 23868 194: ok 23869 194: ok 23870 194: ok 23871 194: ok 23872 194: ok 23873 194: ok 23874 194: ok 23875 194: ok 23876 194: ok 23877 194: ok 23878 194: ok 23879 194: ok 23880 194: ok 23881 194: ok 23882 194: ok 23883 194: ok 23884 194: ok 23885 194: ok 23886 194: ok 23887 194: ok 23888 194: ok 23889 194: ok 23890 194: ok 23891 194: ok 23892 194: ok 23893 194: ok 23894 194: ok 23895 194: ok 23896 194: ok 23897 194: ok 23898 194: ok 23899 194: ok 23900 194: ok 23901 194: ok 23902 194: ok 23903 194: ok 23904 194: ok 23905 194: ok 23906 194: ok 23907 194: ok 23908 194: ok 23909 194: ok 23910 194: ok 23911 194: ok 23912 194: ok 23913 194: ok 23914 194: ok 23915 194: ok 23916 194: ok 23917 194: ok 23918 194: ok 23919 194: ok 23920 194: ok 23921 194: ok 23922 194: ok 23923 194: ok 23924 194: ok 23925 194: ok 23926 194: ok 23927 194: ok 23928 194: ok 23929 194: ok 23930 194: ok 23931 194: ok 23932 194: ok 23933 194: ok 23934 194: ok 23935 194: ok 23936 194: ok 23937 194: ok 23938 194: ok 23939 194: ok 23940 194: ok 23941 194: ok 23942 194: ok 23943 194: ok 23944 194: ok 23945 194: ok 23946 194: ok 23947 194: ok 23948 194: ok 23949 194: ok 23950 194: ok 23951 194: ok 23952 194: ok 23953 194: ok 23954 194: ok 23955 194: ok 23956 194: ok 23957 194: ok 23958 194: ok 23959 194: ok 23960 194: ok 23961 194: ok 23962 194: ok 23963 194: ok 23964 194: ok 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ok 24108 194: ok 24109 194: ok 24110 194: ok 24111 194: ok 24112 194: ok 24113 194: ok 24114 194: ok 24115 194: ok 24116 194: ok 24117 194: ok 24118 194: ok 24119 194: ok 24120 194: ok 24121 194: ok 24122 194: ok 24123 194: ok 24124 194: ok 24125 194: ok 24126 194: ok 24127 194: ok 24128 194: ok 24129 194: ok 24130 194: ok 24131 194: ok 24132 194: ok 24133 194: ok 24134 194: ok 24135 194: ok 24136 194: ok 24137 194: ok 24138 194: ok 24139 194: ok 24140 194: ok 24141 194: ok 24142 194: ok 24143 194: ok 24144 194: ok 24145 194: ok 24146 194: ok 24147 194: ok 24148 194: ok 24149 194: ok 24150 194: ok 24151 194: ok 24152 194: ok 24153 194: ok 24154 194: ok 24155 194: ok 24156 194: ok 24157 194: ok 24158 194: ok 24159 194: ok 24160 194: ok 24161 194: ok 24162 194: ok 24163 194: ok 24164 194: ok 24165 194: ok 24166 194: ok 24167 194: ok 24168 194: ok 24169 194: ok 24170 194: ok 24171 194: ok 24172 194: ok 24173 194: ok 24174 194: ok 24175 194: ok 24176 194: ok 24177 194: ok 24178 194: ok 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ok 25606 194: ok 25607 194: ok 25608 194: ok 25609 194: ok 25610 194: ok 25611 194: ok 25612 194: ok 25613 194: ok 25614 194: ok 25615 194: ok 25616 194: ok 25617 194: ok 25618 194: ok 25619 194: ok 25620 194: ok 25621 194: ok 25622 194: ok 25623 194: ok 25624 194: ok 25625 194: ok 25626 194: ok 25627 194: ok 25628 194: ok 25629 194: ok 25630 194: ok 25631 194: ok 25632 194: ok 25633 194: ok 25634 194: ok 25635 194: ok 25636 194: ok 25637 194: ok 25638 194: ok 25639 194: ok 25640 194: ok 25641 194: ok 25642 194: ok 25643 194: ok 25644 194: ok 25645 194: ok 25646 194: ok 25647 194: ok 25648 194: ok 25649 194: ok 25650 194: ok 25651 194: ok 25652 194: ok 25653 194: ok 25654 194: ok 25655 194: ok 25656 194: ok 25657 194: ok 25658 194: ok 25659 194: ok 25660 194: ok 25661 194: ok 25662 194: ok 25663 194: ok 25664 194: ok 25665 194: ok 25666 194: ok 25667 194: ok 25668 194: ok 25669 194: ok 25670 194: ok 25671 194: ok 25672 194: ok 25673 194: ok 25674 194: ok 25675 194: ok 25676 194: ok 25677 194: ok 25678 194: ok 25679 194: ok 25680 194: ok 25681 194: ok 25682 194: ok 25683 194: ok 25684 194: ok 25685 194: ok 25686 194: ok 25687 194: ok 25688 194: ok 25689 194: ok 25690 194: ok 25691 194: ok 25692 194: ok 25693 194: ok 25694 194: ok 25695 194: ok 25696 194: ok 25697 194: ok 25698 194: ok 25699 194: ok 25700 194: ok 25701 194: ok 25702 194: ok 25703 194: ok 25704 194: ok 25705 194: ok 25706 194: ok 25707 194: ok 25708 194: ok 25709 194: ok 25710 194: ok 25711 194: ok 25712 194: ok 25713 194: ok 25714 194: ok 25715 194: ok 25716 194: ok 25717 194: ok 25718 194: ok 25719 194: ok 25720 194: ok 25721 194: ok 25722 194: ok 25723 194: ok 25724 194: ok 25725 194: ok 25726 194: ok 25727 194: ok 25728 194: ok 25729 194: ok 25730 194: ok 25731 194: ok 25732 194: ok 25733 194: ok 25734 194: ok 25735 194: ok 25736 194: ok 25737 194: ok 25738 194: ok 25739 194: ok 25740 194: ok 25741 194: ok 25742 194: ok 25743 194: ok 25744 194: ok 25745 194: ok 25746 194: ok 25747 194: ok 25748 194: ok 25749 194: ok 25750 194: ok 25751 194: ok 25752 194: ok 25753 194: ok 25754 194: ok 25755 194: ok 25756 194: ok 25757 194: ok 25758 194: ok 25759 194: ok 25760 194: ok 25761 194: ok 25762 194: ok 25763 194: ok 25764 194: ok 25765 194: ok 25766 194: ok 25767 194: ok 25768 194: ok 25769 194: ok 25770 194: ok 25771 194: ok 25772 194: ok 25773 194: ok 25774 194: ok 25775 194: ok 25776 194: ok 25777 194: ok 25778 194: ok 25779 194: ok 25780 194: ok 25781 194: ok 25782 194: ok 25783 194: ok 25784 194: ok 25785 194: ok 25786 194: ok 25787 194: ok 25788 194: ok 25789 194: ok 25790 194: ok 25791 194: ok 25792 194: ok 25793 194: ok 25794 194: ok 25795 194: ok 25796 194: ok 25797 194: ok 25798 194: ok 25799 194: ok 25800 194: ok 25801 194: ok 25802 194: ok 25803 194: ok 25804 194: ok 25805 194: ok 25806 194: ok 25807 194: ok 25808 194: ok 25809 194: ok 25810 194: ok 25811 194: ok 25812 194: ok 25813 194: ok 25814 194: ok 25815 194: ok 25816 194: ok 25817 194: ok 25818 194: ok 25819 194: ok 25820 194: ok 25821 194: ok 25822 194: ok 25823 194: ok 25824 194: ok 25825 194: ok 25826 194: ok 25827 194: ok 25828 194: ok 25829 194: ok 25830 194: ok 25831 194: ok 25832 194: ok 25833 194: ok 25834 194: ok 25835 194: ok 25836 194: ok 25837 194: ok 25838 194: ok 25839 194: ok 25840 194: ok 25841 194: ok 25842 194: ok 25843 194: ok 25844 194: ok 25845 194: ok 25846 194: ok 25847 194: ok 25848 194: ok 25849 194: ok 25850 194: ok 25851 194: ok 25852 194: ok 25853 194: ok 25854 194: ok 25855 194: ok 25856 194: ok 25857 194: ok 25858 194: ok 25859 194: ok 25860 194: ok 25861 194: ok 25862 194: ok 25863 194: ok 25864 194: ok 25865 194: ok 25866 194: ok 25867 194: ok 25868 194: ok 25869 194: ok 25870 194: ok 25871 194: ok 25872 194: ok 25873 194: ok 25874 194: ok 25875 194: ok 25876 194: ok 25877 194: ok 25878 194: ok 25879 194: ok 25880 194: ok 25881 194: ok 25882 194: ok 25883 194: ok 25884 194: ok 25885 194: ok 25886 194: ok 25887 194: ok 25888 194: ok 25889 194: ok 25890 194: ok 25891 194: ok 25892 194: ok 25893 194: ok 25894 194: ok 25895 194: ok 25896 194: ok 25897 194: ok 25898 194: ok 25899 194: ok 25900 194: ok 25901 194: ok 25902 194: ok 25903 194: ok 25904 194: ok 25905 194: ok 25906 194: ok 25907 194: ok 25908 194: ok 25909 194: ok 25910 194: ok 25911 194: ok 25912 194: ok 25913 194: ok 25914 194: ok 25915 194: ok 25916 194: ok 25917 194: ok 25918 194: ok 25919 194: ok 25920 194: ok 25921 194: ok 25922 194: ok 25923 194: ok 25924 194: ok 25925 194: ok 25926 194: ok 25927 194: ok 25928 194: ok 25929 194: ok 25930 194: ok 25931 194: ok 25932 194: ok 25933 194: ok 25934 194: ok 25935 194: ok 25936 194: ok 25937 194: ok 25938 194: ok 25939 194: ok 25940 194: ok 25941 194: ok 25942 194: ok 25943 194: ok 25944 194: ok 25945 194: ok 25946 194: ok 25947 194: ok 25948 194: ok 25949 194: ok 25950 194: ok 25951 194: ok 25952 194: ok 25953 194: ok 25954 194: ok 25955 194: ok 25956 194: ok 25957 194: ok 25958 194: ok 25959 194: ok 25960 194: ok 25961 194: ok 25962 194: ok 25963 194: ok 25964 194: ok 25965 194: ok 25966 194: ok 25967 194: ok 25968 194: ok 25969 194: ok 25970 194: ok 25971 194: ok 25972 194: ok 25973 194: ok 25974 194: ok 25975 194: ok 25976 194: ok 25977 194: ok 25978 194: ok 25979 194: ok 25980 194: ok 25981 194: ok 25982 194: ok 25983 194: ok 25984 194: ok 25985 194: ok 25986 194: ok 25987 194: ok 25988 194: ok 25989 194: ok 25990 194: ok 25991 194: ok 25992 194: ok 25993 194: ok 25994 194: ok 25995 194: ok 25996 194: ok 25997 194: ok 25998 194: ok 25999 194: ok 26000 194: ok 26001 194: ok 26002 194: ok 26003 194: ok 26004 194: ok 26005 194: ok 26006 194: ok 26007 194: ok 26008 194: ok 26009 194: ok 26010 194: ok 26011 194: ok 26012 194: ok 26013 194: ok 26014 194: ok 26015 194: ok 26016 194: ok 26017 194: ok 26018 194: ok 26019 194: ok 26020 194: ok 26021 194: ok 26022 194: ok 26023 194: ok 26024 194: ok 26025 194: ok 26026 194: ok 26027 194: ok 26028 194: ok 26029 194: ok 26030 194: ok 26031 194: ok 26032 194: ok 26033 194: ok 26034 194: ok 26035 194: ok 26036 194: ok 26037 194: ok 26038 194: ok 26039 194: ok 26040 194: ok 26041 194: ok 26042 194: ok 26043 194: ok 26044 194: ok 26045 194: ok 26046 194: ok 26047 194: ok 26048 194: ok 26049 194: ok 26050 194: ok 26051 194: ok 26052 194: ok 26053 194: ok 26054 194: ok 26055 194: ok 26056 194: ok 26057 194: ok 26058 194: ok 26059 194: ok 26060 194: ok 26061 194: ok 26062 194: ok 26063 194: ok 26064 194: ok 26065 194: ok 26066 194: ok 26067 194: ok 26068 194: ok 26069 194: ok 26070 194: ok 26071 194: ok 26072 194: ok 26073 194: ok 26074 194: ok 26075 194: ok 26076 194: ok 26077 194: ok 26078 194: ok 26079 194: ok 26080 194: ok 26081 194: ok 26082 194: ok 26083 194: ok 26084 194: ok 26085 194: ok 26086 194: ok 26087 194: ok 26088 194: ok 26089 194: ok 26090 194: ok 26091 194: ok 26092 194: ok 26093 194: ok 26094 194: ok 26095 194: ok 26096 194: ok 26097 194: ok 26098 194: ok 26099 194: ok 26100 194: ok 26101 194: ok 26102 194: ok 26103 194: ok 26104 194: ok 26105 194: ok 26106 194: ok 26107 194: ok 26108 194: ok 26109 194: ok 26110 194: ok 26111 194: ok 26112 194: ok 26113 194: ok 26114 194: ok 26115 194: ok 26116 194: ok 26117 194: ok 26118 194: ok 26119 194: ok 26120 194: ok 26121 194: ok 26122 194: ok 26123 194: ok 26124 194: ok 26125 194: ok 26126 194: ok 26127 194: ok 26128 194: ok 26129 194: ok 26130 194: ok 26131 194: ok 26132 194: ok 26133 194: ok 26134 194: ok 26135 194: ok 26136 194: ok 26137 194: ok 26138 194: ok 26139 194: ok 26140 194: ok 26141 194: ok 26142 194: ok 26143 194: ok 26144 194: ok 26145 194: ok 26146 194: ok 26147 194: ok 26148 194: ok 26149 194: ok 26150 194: ok 26151 194: ok 26152 194: ok 26153 194: ok 26154 194: ok 26155 194: ok 26156 194: ok 26157 194: ok 26158 194: ok 26159 194: ok 26160 194: ok 26161 194: ok 26162 194: ok 26163 194: ok 26164 194: ok 26165 194: ok 26166 194: ok 26167 194: ok 26168 194: ok 26169 194: ok 26170 194: ok 26171 194: ok 26172 194: ok 26173 194: ok 26174 194: ok 26175 194: ok 26176 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ok 26248 194: ok 26249 194: ok 26250 194: ok 26251 194: ok 26252 194: ok 26253 194: ok 26254 194: ok 26255 194: ok 26256 194: ok 26257 194: ok 26258 194: ok 26259 194: ok 26260 194: ok 26261 194: ok 26262 194: ok 26263 194: ok 26264 194: ok 26265 194: ok 26266 194: ok 26267 194: ok 26268 194: ok 26269 194: ok 26270 194: ok 26271 194: ok 26272 194: ok 26273 194: ok 26274 194: ok 26275 194: ok 26276 194: ok 26277 194: ok 26278 194: ok 26279 194: ok 26280 194: ok 26281 194: ok 26282 194: ok 26283 194: ok 26284 194: ok 26285 194: ok 26286 194: ok 26287 194: ok 26288 194: ok 26289 194: ok 26290 194: ok 26291 194: ok 26292 194: ok 26293 194: ok 26294 194: ok 26295 194: ok 26296 194: ok 26297 194: ok 26298 194: ok 26299 194: ok 26300 194: ok 26301 194: ok 26302 194: ok 26303 194: ok 26304 194: ok 26305 194: ok 26306 194: ok 26307 194: ok 26308 194: ok 26309 194: ok 26310 194: ok 26311 194: ok 26312 194: ok 26313 194: ok 26314 194: ok 26315 194: ok 26316 194: ok 26317 194: ok 26318 194: ok 26319 194: ok 26320 194: ok 26321 194: ok 26322 194: ok 26323 194: ok 26324 194: ok 26325 194: ok 26326 194: ok 26327 194: ok 26328 194: ok 26329 194: ok 26330 194: ok 26331 194: ok 26332 194: ok 26333 194: ok 26334 194: ok 26335 194: ok 26336 194: ok 26337 194: ok 26338 194: ok 26339 194: ok 26340 194: ok 26341 194: ok 26342 194: ok 26343 194: ok 26344 194: ok 26345 194: ok 26346 194: ok 26347 194: ok 26348 194: ok 26349 194: ok 26350 194: ok 26351 194: ok 26352 194: ok 26353 194: ok 26354 194: ok 26355 194: ok 26356 194: ok 26357 194: ok 26358 194: ok 26359 194: ok 26360 194: ok 26361 194: ok 26362 194: ok 26363 194: ok 26364 194: ok 26365 194: ok 26366 194: ok 26367 194: ok 26368 194: ok 26369 194: ok 26370 194: ok 26371 194: ok 26372 194: ok 26373 194: ok 26374 194: ok 26375 194: ok 26376 194: ok 26377 194: ok 26378 194: ok 26379 194: ok 26380 194: ok 26381 194: ok 26382 194: ok 26383 194: ok 26384 194: ok 26385 194: ok 26386 194: ok 26387 194: ok 26388 194: ok 26389 194: ok 26390 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ok 26462 194: ok 26463 194: ok 26464 194: ok 26465 194: ok 26466 194: ok 26467 194: ok 26468 194: ok 26469 194: ok 26470 194: ok 26471 194: ok 26472 194: ok 26473 194: ok 26474 194: ok 26475 194: ok 26476 194: ok 26477 194: ok 26478 194: ok 26479 194: ok 26480 194: ok 26481 194: ok 26482 194: ok 26483 194: ok 26484 194: ok 26485 194: ok 26486 194: ok 26487 194: ok 26488 194: ok 26489 194: ok 26490 194: ok 26491 194: ok 26492 194: ok 26493 194: ok 26494 194: ok 26495 194: ok 26496 194: ok 26497 194: ok 26498 194: ok 26499 194: ok 26500 194: ok 26501 194: ok 26502 194: ok 26503 194: ok 26504 194: ok 26505 194: ok 26506 194: ok 26507 194: ok 26508 194: ok 26509 194: ok 26510 194: ok 26511 194: ok 26512 194: ok 26513 194: ok 26514 194: ok 26515 194: ok 26516 194: ok 26517 194: ok 26518 194: ok 26519 194: ok 26520 194: ok 26521 194: ok 26522 194: ok 26523 194: ok 26524 194: ok 26525 194: ok 26526 194: ok 26527 194: ok 26528 194: ok 26529 194: ok 26530 194: ok 26531 194: ok 26532 194: ok 26533 194: ok 26534 194: ok 26535 194: ok 26536 194: ok 26537 194: ok 26538 194: ok 26539 194: ok 26540 194: ok 26541 194: ok 26542 194: ok 26543 194: ok 26544 194: ok 26545 194: ok 26546 194: ok 26547 194: ok 26548 194: ok 26549 194: ok 26550 194: ok 26551 194: ok 26552 194: ok 26553 194: ok 26554 194: ok 26555 194: ok 26556 194: ok 26557 194: ok 26558 194: ok 26559 194: ok 26560 194: ok 26561 194: ok 26562 194: ok 26563 194: ok 26564 194: ok 26565 194: ok 26566 194: ok 26567 194: ok 26568 194: ok 26569 194: ok 26570 194: ok 26571 194: ok 26572 194: ok 26573 194: ok 26574 194: ok 26575 194: ok 26576 194: ok 26577 194: ok 26578 194: ok 26579 194: ok 26580 194: ok 26581 194: ok 26582 194: ok 26583 194: ok 26584 194: ok 26585 194: ok 26586 194: ok 26587 194: ok 26588 194: ok 26589 194: ok 26590 194: ok 26591 194: ok 26592 194: ok 26593 194: ok 26594 194: ok 26595 194: ok 26596 194: ok 26597 194: ok 26598 194: ok 26599 194: ok 26600 194: ok 26601 194: ok 26602 194: ok 26603 194: ok 26604 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ok 26676 194: ok 26677 194: ok 26678 194: ok 26679 194: ok 26680 194: ok 26681 194: ok 26682 194: ok 26683 194: ok 26684 194: ok 26685 194: ok 26686 194: ok 26687 194: ok 26688 194: ok 26689 194: ok 26690 194: ok 26691 194: ok 26692 194: ok 26693 194: ok 26694 194: ok 26695 194: ok 26696 194: ok 26697 194: ok 26698 194: ok 26699 194: ok 26700 194: ok 26701 194: ok 26702 194: ok 26703 194: ok 26704 194: ok 26705 194: ok 26706 194: ok 26707 194: ok 26708 194: ok 26709 194: ok 26710 194: ok 26711 194: ok 26712 194: ok 26713 194: ok 26714 194: ok 26715 194: ok 26716 194: ok 26717 194: ok 26718 194: ok 26719 194: ok 26720 194: ok 26721 194: ok 26722 194: ok 26723 194: ok 26724 194: ok 26725 194: ok 26726 194: ok 26727 194: ok 26728 194: ok 26729 194: ok 26730 194: ok 26731 194: ok 26732 194: ok 26733 194: ok 26734 194: ok 26735 194: ok 26736 194: ok 26737 194: ok 26738 194: ok 26739 194: ok 26740 194: ok 26741 194: ok 26742 194: ok 26743 194: ok 26744 194: ok 26745 194: ok 26746 194: ok 26747 194: ok 26748 194: ok 26749 194: ok 26750 194: ok 26751 194: ok 26752 194: ok 26753 194: ok 26754 194: ok 26755 194: ok 26756 194: ok 26757 194: ok 26758 194: ok 26759 194: ok 26760 194: ok 26761 194: ok 26762 194: ok 26763 194: ok 26764 194: ok 26765 194: ok 26766 194: ok 26767 194: ok 26768 194: ok 26769 194: ok 26770 194: ok 26771 194: ok 26772 194: ok 26773 194: ok 26774 194: ok 26775 194: ok 26776 194: ok 26777 194: ok 26778 194: ok 26779 194: ok 26780 194: ok 26781 194: ok 26782 194: ok 26783 194: ok 26784 194: ok 26785 194: ok 26786 194: ok 26787 194: ok 26788 194: ok 26789 194: ok 26790 194: ok 26791 194: ok 26792 194: ok 26793 194: ok 26794 194: ok 26795 194: ok 26796 194: ok 26797 194: ok 26798 194: ok 26799 194: ok 26800 194: ok 26801 194: ok 26802 194: ok 26803 194: ok 26804 194: ok 26805 194: ok 26806 194: ok 26807 194: ok 26808 194: ok 26809 194: ok 26810 194: ok 26811 194: ok 26812 194: ok 26813 194: ok 26814 194: ok 26815 194: ok 26816 194: ok 26817 194: ok 26818 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ok 26890 194: ok 26891 194: ok 26892 194: ok 26893 194: ok 26894 194: ok 26895 194: ok 26896 194: ok 26897 194: ok 26898 194: ok 26899 194: ok 26900 194: ok 26901 194: ok 26902 194: ok 26903 194: ok 26904 194: ok 26905 194: ok 26906 194: ok 26907 194: ok 26908 194: ok 26909 194: ok 26910 194: ok 26911 194: ok 26912 194: ok 26913 194: ok 26914 194: ok 26915 194: ok 26916 194: ok 26917 194: ok 26918 194: ok 26919 194: ok 26920 194: ok 26921 194: ok 26922 194: ok 26923 194: ok 26924 194: ok 26925 194: ok 26926 194: ok 26927 194: ok 26928 194: ok 26929 194: ok 26930 194: ok 26931 194: ok 26932 194: ok 26933 194: ok 26934 194: ok 26935 194: ok 26936 194: ok 26937 194: ok 26938 194: ok 26939 194: ok 26940 194: ok 26941 194: ok 26942 194: ok 26943 194: ok 26944 194: ok 26945 194: ok 26946 194: ok 26947 194: ok 26948 194: ok 26949 194: ok 26950 194: ok 26951 194: ok 26952 194: ok 26953 194: ok 26954 194: ok 26955 194: ok 26956 194: ok 26957 194: ok 26958 194: ok 26959 194: ok 26960 194: ok 26961 194: ok 26962 194: ok 26963 194: ok 26964 194: ok 26965 194: ok 26966 194: ok 26967 194: ok 26968 194: ok 26969 194: ok 26970 194: ok 26971 194: ok 26972 194: ok 26973 194: ok 26974 194: ok 26975 194: ok 26976 194: ok 26977 194: ok 26978 194: ok 26979 194: ok 26980 194: ok 26981 194: ok 26982 194: ok 26983 194: ok 26984 194: ok 26985 194: ok 26986 194: ok 26987 194: ok 26988 194: ok 26989 194: ok 26990 194: ok 26991 194: ok 26992 194: ok 26993 194: ok 26994 194: ok 26995 194: ok 26996 194: ok 26997 194: ok 26998 194: ok 26999 194: ok 27000 194: ok 27001 194: ok 27002 194: ok 27003 194: ok 27004 194: ok 27005 194: ok 27006 194: ok 27007 194: ok 27008 194: ok 27009 194: ok 27010 194: ok 27011 194: ok 27012 194: ok 27013 194: ok 27014 194: ok 27015 194: ok 27016 194: ok 27017 194: ok 27018 194: ok 27019 194: ok 27020 194: ok 27021 194: ok 27022 194: ok 27023 194: ok 27024 194: ok 27025 194: ok 27026 194: ok 27027 194: ok 27028 194: ok 27029 194: ok 27030 194: ok 27031 194: ok 27032 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ok 27104 194: ok 27105 194: ok 27106 194: ok 27107 194: ok 27108 194: ok 27109 194: ok 27110 194: ok 27111 194: ok 27112 194: ok 27113 194: ok 27114 194: ok 27115 194: ok 27116 194: ok 27117 194: ok 27118 194: ok 27119 194: ok 27120 194: ok 27121 194: ok 27122 194: ok 27123 194: ok 27124 194: ok 27125 194: ok 27126 194: ok 27127 194: ok 27128 194: ok 27129 194: ok 27130 194: ok 27131 194: ok 27132 194: ok 27133 194: ok 27134 194: ok 27135 194: ok 27136 194: ok 27137 194: ok 27138 194: ok 27139 194: ok 27140 194: ok 27141 194: ok 27142 194: ok 27143 194: ok 27144 194: ok 27145 194: ok 27146 194: ok 27147 194: ok 27148 194: ok 27149 194: ok 27150 194: ok 27151 194: ok 27152 194: ok 27153 194: ok 27154 194: ok 27155 194: ok 27156 194: ok 27157 194: ok 27158 194: ok 27159 194: ok 27160 194: ok 27161 194: ok 27162 194: ok 27163 194: ok 27164 194: ok 27165 194: ok 27166 194: ok 27167 194: ok 27168 194: ok 27169 194: ok 27170 194: ok 27171 194: ok 27172 194: ok 27173 194: ok 27174 194: ok 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ok 28602 194: ok 28603 194: ok 28604 194: ok 28605 194: ok 28606 194: ok 28607 194: ok 28608 194: ok 28609 194: ok 28610 194: ok 28611 194: ok 28612 194: ok 28613 194: ok 28614 194: ok 28615 194: ok 28616 194: ok 28617 194: ok 28618 194: ok 28619 194: ok 28620 194: ok 28621 194: ok 28622 194: ok 28623 194: ok 28624 194: ok 28625 194: ok 28626 194: ok 28627 194: ok 28628 194: ok 28629 194: ok 28630 194: ok 28631 194: ok 28632 194: ok 28633 194: ok 28634 194: ok 28635 194: ok 28636 194: ok 28637 194: ok 28638 194: ok 28639 194: ok 28640 194: ok 28641 194: ok 28642 194: ok 28643 194: ok 28644 194: ok 28645 194: ok 28646 194: ok 28647 194: ok 28648 194: ok 28649 194: ok 28650 194: ok 28651 194: ok 28652 194: ok 28653 194: ok 28654 194: ok 28655 194: ok 28656 194: ok 28657 194: ok 28658 194: ok 28659 194: ok 28660 194: ok 28661 194: ok 28662 194: ok 28663 194: ok 28664 194: ok 28665 194: ok 28666 194: ok 28667 194: ok 28668 194: ok 28669 194: ok 28670 194: ok 28671 194: ok 28672 194: ok 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ok 29886 194: ok 29887 194: ok 29888 194: ok 29889 194: ok 29890 194: ok 29891 194: ok 29892 194: ok 29893 194: ok 29894 194: ok 29895 194: ok 29896 194: ok 29897 194: ok 29898 194: ok 29899 194: ok 29900 194: ok 29901 194: ok 29902 194: ok 29903 194: ok 29904 194: ok 29905 194: ok 29906 194: ok 29907 194: ok 29908 194: ok 29909 194: ok 29910 194: ok 29911 194: ok 29912 194: ok 29913 194: ok 29914 194: ok 29915 194: ok 29916 194: ok 29917 194: ok 29918 194: ok 29919 194: ok 29920 194: ok 29921 194: ok 29922 194: ok 29923 194: ok 29924 194: ok 29925 194: ok 29926 194: ok 29927 194: ok 29928 194: ok 29929 194: ok 29930 194: ok 29931 194: ok 29932 194: ok 29933 194: ok 29934 194: ok 29935 194: ok 29936 194: ok 29937 194: ok 29938 194: ok 29939 194: ok 29940 194: ok 29941 194: ok 29942 194: ok 29943 194: ok 29944 194: ok 29945 194: ok 29946 194: ok 29947 194: ok 29948 194: ok 29949 194: ok 29950 194: ok 29951 194: ok 29952 194: ok 29953 194: ok 29954 194: ok 29955 194: ok 29956 194: ok 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ok 30100 194: ok 30101 194: ok 30102 194: ok 30103 194: ok 30104 194: ok 30105 194: ok 30106 194: ok 30107 194: ok 30108 194: ok 30109 194: ok 30110 194: ok 30111 194: ok 30112 194: ok 30113 194: ok 30114 194: ok 30115 194: ok 30116 194: ok 30117 194: ok 30118 194: ok 30119 194: ok 30120 194: ok 30121 194: ok 30122 194: ok 30123 194: ok 30124 194: ok 30125 194: ok 30126 194: ok 30127 194: ok 30128 194: ok 30129 194: ok 30130 194: ok 30131 194: ok 30132 194: ok 30133 194: ok 30134 194: ok 30135 194: ok 30136 194: ok 30137 194: ok 30138 194: ok 30139 194: ok 30140 194: ok 30141 194: ok 30142 194: ok 30143 194: ok 30144 194: ok 30145 194: ok 30146 194: ok 30147 194: ok 30148 194: ok 30149 194: ok 30150 194: ok 30151 194: ok 30152 194: ok 30153 194: ok 30154 194: ok 30155 194: ok 30156 194: ok 30157 194: ok 30158 194: ok 30159 194: ok 30160 194: ok 30161 194: ok 30162 194: ok 30163 194: ok 30164 194: ok 30165 194: ok 30166 194: ok 30167 194: ok 30168 194: ok 30169 194: ok 30170 194: ok 30171 194: ok 30172 194: ok 30173 194: ok 30174 194: ok 30175 194: ok 30176 194: ok 30177 194: ok 30178 194: ok 30179 194: ok 30180 194: ok 30181 194: ok 30182 194: ok 30183 194: ok 30184 194: ok 30185 194: ok 30186 194: ok 30187 194: ok 30188 194: ok 30189 194: ok 30190 194: ok 30191 194: ok 30192 194: ok 30193 194: ok 30194 194: ok 30195 194: ok 30196 194: ok 30197 194: ok 30198 194: ok 30199 194: ok 30200 194: ok 30201 194: ok 30202 194: ok 30203 194: ok 30204 194: ok 30205 194: ok 30206 194: ok 30207 194: ok 30208 194: ok 30209 194: ok 30210 194: ok 30211 194: ok 30212 194: ok 30213 194: ok 30214 194: ok 30215 194: ok 30216 194: ok 30217 194: ok 30218 194: ok 30219 194: ok 30220 194: ok 30221 194: ok 30222 194: ok 30223 194: ok 30224 194: ok 30225 194: ok 30226 194: ok 30227 194: ok 30228 194: ok 30229 194: ok 30230 194: ok 30231 194: ok 30232 194: ok 30233 194: ok 30234 194: ok 30235 194: ok 30236 194: ok 30237 194: ok 30238 194: ok 30239 194: ok 30240 194: ok 30241 194: ok 30242 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ok 30314 194: ok 30315 194: ok 30316 194: ok 30317 194: ok 30318 194: ok 30319 194: ok 30320 194: ok 30321 194: ok 30322 194: ok 30323 194: ok 30324 194: ok 30325 194: ok 30326 194: ok 30327 194: ok 30328 194: ok 30329 194: ok 30330 194: ok 30331 194: ok 30332 194: ok 30333 194: ok 30334 194: ok 30335 194: ok 30336 194: ok 30337 194: ok 30338 194: ok 30339 194: ok 30340 194: ok 30341 194: ok 30342 194: ok 30343 194: ok 30344 194: ok 30345 194: ok 30346 194: ok 30347 194: ok 30348 194: ok 30349 194: ok 30350 194: ok 30351 194: ok 30352 194: ok 30353 194: ok 30354 194: ok 30355 194: ok 30356 194: ok 30357 194: ok 30358 194: ok 30359 194: ok 30360 194: ok 30361 194: ok 30362 194: ok 30363 194: ok 30364 194: ok 30365 194: ok 30366 194: ok 30367 194: ok 30368 194: ok 30369 194: ok 30370 194: ok 30371 194: ok 30372 194: ok 30373 194: ok 30374 194: ok 30375 194: ok 30376 194: ok 30377 194: ok 30378 194: ok 30379 194: ok 30380 194: ok 30381 194: ok 30382 194: ok 30383 194: ok 30384 194: ok 30385 194: ok 30386 194: ok 30387 194: ok 30388 194: ok 30389 194: ok 30390 194: ok 30391 194: ok 30392 194: ok 30393 194: ok 30394 194: ok 30395 194: ok 30396 194: ok 30397 194: ok 30398 194: ok 30399 194: ok 30400 194: ok 30401 194: ok 30402 194: ok 30403 194: ok 30404 194: ok 30405 194: ok 30406 194: ok 30407 194: ok 30408 194: ok 30409 194: ok 30410 194: ok 30411 194: ok 30412 194: ok 30413 194: ok 30414 194: ok 30415 194: ok 30416 194: ok 30417 194: ok 30418 194: ok 30419 194: ok 30420 194: ok 30421 194: ok 30422 194: ok 30423 194: ok 30424 194: ok 30425 194: ok 30426 194: ok 30427 194: ok 30428 194: ok 30429 194: ok 30430 194: ok 30431 194: ok 30432 194: ok 30433 194: ok 30434 194: ok 30435 194: ok 30436 194: ok 30437 194: ok 30438 194: ok 30439 194: ok 30440 194: ok 30441 194: ok 30442 194: ok 30443 194: ok 30444 194: ok 30445 194: ok 30446 194: ok 30447 194: ok 30448 194: ok 30449 194: ok 30450 194: ok 30451 194: ok 30452 194: ok 30453 194: ok 30454 194: ok 30455 194: ok 30456 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ok 30528 194: ok 30529 194: ok 30530 194: ok 30531 194: ok 30532 194: ok 30533 194: ok 30534 194: ok 30535 194: ok 30536 194: ok 30537 194: ok 30538 194: ok 30539 194: ok 30540 194: ok 30541 194: ok 30542 194: ok 30543 194: ok 30544 194: ok 30545 194: ok 30546 194: ok 30547 194: ok 30548 194: ok 30549 194: ok 30550 194: ok 30551 194: ok 30552 194: ok 30553 194: ok 30554 194: ok 30555 194: ok 30556 194: ok 30557 194: ok 30558 194: ok 30559 194: ok 30560 194: ok 30561 194: ok 30562 194: ok 30563 194: ok 30564 194: ok 30565 194: ok 30566 194: ok 30567 194: ok 30568 194: ok 30569 194: ok 30570 194: ok 30571 194: ok 30572 194: ok 30573 194: ok 30574 194: ok 30575 194: ok 30576 194: ok 30577 194: ok 30578 194: ok 30579 194: ok 30580 194: ok 30581 194: ok 30582 194: ok 30583 194: ok 30584 194: ok 30585 194: ok 30586 194: ok 30587 194: ok 30588 194: ok 30589 194: ok 30590 194: ok 30591 194: ok 30592 194: ok 30593 194: ok 30594 194: ok 30595 194: ok 30596 194: ok 30597 194: ok 30598 194: ok 30599 194: ok 30600 194: ok 30601 194: ok 30602 194: ok 30603 194: ok 30604 194: ok 30605 194: ok 30606 194: ok 30607 194: ok 30608 194: ok 30609 194: ok 30610 194: ok 30611 194: ok 30612 194: ok 30613 194: ok 30614 194: ok 30615 194: ok 30616 194: ok 30617 194: ok 30618 194: ok 30619 194: ok 30620 194: ok 30621 194: ok 30622 194: ok 30623 194: ok 30624 194: ok 30625 194: ok 30626 194: ok 30627 194: ok 30628 194: ok 30629 194: ok 30630 194: ok 30631 194: ok 30632 194: ok 30633 194: ok 30634 194: ok 30635 194: ok 30636 194: ok 30637 194: ok 30638 194: ok 30639 194: ok 30640 194: ok 30641 194: ok 30642 194: ok 30643 194: ok 30644 194: ok 30645 194: ok 30646 194: ok 30647 194: ok 30648 194: ok 30649 194: ok 30650 194: ok 30651 194: ok 30652 194: ok 30653 194: ok 30654 194: ok 30655 194: ok 30656 194: ok 30657 194: ok 30658 194: ok 30659 194: ok 30660 194: ok 30661 194: ok 30662 194: ok 30663 194: ok 30664 194: ok 30665 194: ok 30666 194: ok 30667 194: ok 30668 194: ok 30669 194: ok 30670 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ok 30742 194: ok 30743 194: ok 30744 194: ok 30745 194: ok 30746 194: ok 30747 194: ok 30748 194: ok 30749 194: ok 30750 194: ok 30751 194: ok 30752 194: ok 30753 194: ok 30754 194: ok 30755 194: ok 30756 194: ok 30757 194: ok 30758 194: ok 30759 194: ok 30760 194: ok 30761 194: ok 30762 194: ok 30763 194: ok 30764 194: ok 30765 194: ok 30766 194: ok 30767 194: ok 30768 194: ok 30769 194: ok 30770 194: ok 30771 194: ok 30772 194: ok 30773 194: ok 30774 194: ok 30775 194: ok 30776 194: ok 30777 194: ok 30778 194: ok 30779 194: ok 30780 194: ok 30781 194: ok 30782 194: ok 30783 194: ok 30784 194: ok 30785 194: ok 30786 194: ok 30787 194: ok 30788 194: ok 30789 194: ok 30790 194: ok 30791 194: ok 30792 194: ok 30793 194: ok 30794 194: ok 30795 194: ok 30796 194: ok 30797 194: ok 30798 194: ok 30799 194: ok 30800 194: ok 30801 194: ok 30802 194: ok 30803 194: ok 30804 194: ok 30805 194: ok 30806 194: ok 30807 194: ok 30808 194: ok 30809 194: ok 30810 194: ok 30811 194: ok 30812 194: ok 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ok 30956 194: ok 30957 194: ok 30958 194: ok 30959 194: ok 30960 194: ok 30961 194: ok 30962 194: ok 30963 194: ok 30964 194: ok 30965 194: ok 30966 194: ok 30967 194: ok 30968 194: ok 30969 194: ok 30970 194: ok 30971 194: ok 30972 194: ok 30973 194: ok 30974 194: ok 30975 194: ok 30976 194: ok 30977 194: ok 30978 194: ok 30979 194: ok 30980 194: ok 30981 194: ok 30982 194: ok 30983 194: ok 30984 194: ok 30985 194: ok 30986 194: ok 30987 194: ok 30988 194: ok 30989 194: ok 30990 194: ok 30991 194: ok 30992 194: ok 30993 194: ok 30994 194: ok 30995 194: ok 30996 194: ok 30997 194: ok 30998 194: ok 30999 194: ok 31000 194: ok 31001 194: ok 31002 194: ok 31003 194: ok 31004 194: ok 31005 194: ok 31006 194: ok 31007 194: ok 31008 194: ok 31009 194: ok 31010 194: ok 31011 194: ok 31012 194: ok 31013 194: ok 31014 194: ok 31015 194: ok 31016 194: ok 31017 194: ok 31018 194: ok 31019 194: ok 31020 194: ok 31021 194: ok 31022 194: ok 31023 194: ok 31024 194: ok 31025 194: ok 31026 194: ok 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ok 31170 194: ok 31171 194: ok 31172 194: ok 31173 194: ok 31174 194: ok 31175 194: ok 31176 194: ok 31177 194: ok 31178 194: ok 31179 194: ok 31180 194: ok 31181 194: ok 31182 194: ok 31183 194: ok 31184 194: ok 31185 194: ok 31186 194: ok 31187 194: ok 31188 194: ok 31189 194: ok 31190 194: ok 31191 194: ok 31192 194: ok 31193 194: ok 31194 194: ok 31195 194: ok 31196 194: ok 31197 194: ok 31198 194: ok 31199 194: ok 31200 194: ok 31201 194: ok 31202 194: ok 31203 194: ok 31204 194: ok 31205 194: ok 31206 194: ok 31207 194: ok 31208 194: ok 31209 194: ok 31210 194: ok 31211 194: ok 31212 194: ok 31213 194: ok 31214 194: ok 31215 194: ok 31216 194: ok 31217 194: ok 31218 194: ok 31219 194: ok 31220 194: ok 31221 194: ok 31222 194: ok 31223 194: ok 31224 194: ok 31225 194: ok 31226 194: ok 31227 194: ok 31228 194: ok 31229 194: ok 31230 194: ok 31231 194: ok 31232 194: ok 31233 194: ok 31234 194: ok 31235 194: ok 31236 194: ok 31237 194: ok 31238 194: ok 31239 194: ok 31240 194: ok 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ok 31384 194: ok 31385 194: ok 31386 194: ok 31387 194: ok 31388 194: ok 31389 194: ok 31390 194: ok 31391 194: ok 31392 194: ok 31393 194: ok 31394 194: ok 31395 194: ok 31396 194: ok 31397 194: ok 31398 194: ok 31399 194: ok 31400 194: ok 31401 194: ok 31402 194: ok 31403 194: ok 31404 194: ok 31405 194: ok 31406 194: ok 31407 194: ok 31408 194: ok 31409 194: ok 31410 194: ok 31411 194: ok 31412 194: ok 31413 194: ok 31414 194: ok 31415 194: ok 31416 194: ok 31417 194: ok 31418 194: ok 31419 194: ok 31420 194: ok 31421 194: ok 31422 194: ok 31423 194: ok 31424 194: ok 31425 194: ok 31426 194: ok 31427 194: ok 31428 194: ok 31429 194: ok 31430 194: ok 31431 194: ok 31432 194: ok 31433 194: ok 31434 194: ok 31435 194: ok 31436 194: ok 31437 194: ok 31438 194: ok 31439 194: ok 31440 194: ok 31441 194: ok 31442 194: ok 31443 194: ok 31444 194: ok 31445 194: ok 31446 194: ok 31447 194: ok 31448 194: ok 31449 194: ok 31450 194: ok 31451 194: ok 31452 194: ok 31453 194: ok 31454 194: ok 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ok 34166 194: ok 34167 194: ok 34168 194: ok 34169 194: ok 34170 194: ok 34171 194: ok 34172 194: ok 34173 194: ok 34174 194: ok 34175 194: ok 34176 194: ok 34177 194: ok 34178 194: ok 34179 194: ok 34180 194: ok 34181 194: ok 34182 194: ok 34183 194: ok 34184 194: ok 34185 194: ok 34186 194: ok 34187 194: ok 34188 194: ok 34189 194: ok 34190 194: ok 34191 194: ok 34192 194: ok 34193 194: ok 34194 194: ok 34195 194: ok 34196 194: ok 34197 194: ok 34198 194: ok 34199 194: ok 34200 194: ok 34201 194: ok 34202 194: ok 34203 194: ok 34204 194: ok 34205 194: ok 34206 194: ok 34207 194: ok 34208 194: ok 34209 194: ok 34210 194: ok 34211 194: ok 34212 194: ok 34213 194: ok 34214 194: ok 34215 194: ok 34216 194: ok 34217 194: ok 34218 194: ok 34219 194: ok 34220 194: ok 34221 194: ok 34222 194: ok 34223 194: ok 34224 194: ok 34225 194: ok 34226 194: ok 34227 194: ok 34228 194: ok 34229 194: ok 34230 194: ok 34231 194: ok 34232 194: ok 34233 194: ok 34234 194: ok 34235 194: ok 34236 194: ok 34237 194: ok 34238 194: ok 34239 194: ok 34240 194: ok 34241 194: ok 34242 194: ok 34243 194: ok 34244 194: ok 34245 194: ok 34246 194: ok 34247 194: ok 34248 194: ok 34249 194: ok 34250 194: ok 34251 194: ok 34252 194: ok 34253 194: ok 34254 194: ok 34255 194: ok 34256 194: ok 34257 194: ok 34258 194: ok 34259 194: ok 34260 194: ok 34261 194: ok 34262 194: ok 34263 194: ok 34264 194: ok 34265 194: ok 34266 194: ok 34267 194: ok 34268 194: ok 34269 194: ok 34270 194: ok 34271 194: ok 34272 194: ok 34273 194: ok 34274 194: ok 34275 194: ok 34276 194: ok 34277 194: ok 34278 194: ok 34279 194: ok 34280 194: ok 34281 194: ok 34282 194: ok 34283 194: ok 34284 194: ok 34285 194: ok 34286 194: ok 34287 194: ok 34288 194: ok 34289 194: ok 34290 194: ok 34291 194: ok 34292 194: ok 34293 194: ok 34294 194: ok 34295 194: ok 34296 194: ok 34297 194: ok 34298 194: ok 34299 194: ok 34300 194: ok 34301 194: ok 34302 194: ok 34303 194: ok 34304 194: ok 34305 194: ok 34306 194: ok 34307 194: ok 34308 194: ok 34309 194: ok 34310 194: ok 34311 194: ok 34312 194: ok 34313 194: ok 34314 194: ok 34315 194: ok 34316 194: ok 34317 194: ok 34318 194: ok 34319 194: ok 34320 194: ok 34321 194: ok 34322 194: ok 34323 194: ok 34324 194: ok 34325 194: ok 34326 194: ok 34327 194: ok 34328 194: ok 34329 194: ok 34330 194: ok 34331 194: ok 34332 194: ok 34333 194: ok 34334 194: ok 34335 194: ok 34336 194: ok 34337 194: ok 34338 194: ok 34339 194: ok 34340 194: ok 34341 194: ok 34342 194: ok 34343 194: ok 34344 194: ok 34345 194: ok 34346 194: ok 34347 194: ok 34348 194: ok 34349 194: ok 34350 194: ok 34351 194: ok 34352 194: ok 34353 194: ok 34354 194: ok 34355 194: ok 34356 194: ok 34357 194: ok 34358 194: ok 34359 194: ok 34360 194: ok 34361 194: ok 34362 194: ok 34363 194: ok 34364 194: ok 34365 194: ok 34366 194: ok 34367 194: ok 34368 194: ok 34369 194: ok 34370 194: ok 34371 194: ok 34372 194: ok 34373 194: ok 34374 194: ok 34375 194: ok 34376 194: ok 34377 194: ok 34378 194: ok 34379 194: ok 34380 194: ok 34381 194: ok 34382 194: ok 34383 194: ok 34384 194: ok 34385 194: ok 34386 194: ok 34387 194: ok 34388 194: ok 34389 194: ok 34390 194: ok 34391 194: ok 34392 194: ok 34393 194: ok 34394 194: ok 34395 194: ok 34396 194: ok 34397 194: ok 34398 194: ok 34399 194: ok 34400 194: ok 34401 194: ok 34402 194: ok 34403 194: ok 34404 194: ok 34405 194: ok 34406 194: ok 34407 194: ok 34408 194: ok 34409 194: ok 34410 194: ok 34411 194: ok 34412 194: ok 34413 194: ok 34414 194: ok 34415 194: ok 34416 194: ok 34417 194: ok 34418 194: ok 34419 194: ok 34420 194: ok 34421 194: ok 34422 194: ok 34423 194: ok 34424 194: ok 34425 194: ok 34426 194: ok 34427 194: ok 34428 194: ok 34429 194: ok 34430 194: ok 34431 194: ok 34432 194: ok 34433 194: ok 34434 194: ok 34435 194: ok 34436 194: ok 34437 194: ok 34438 194: ok 34439 194: ok 34440 194: ok 34441 194: ok 34442 194: ok 34443 194: ok 34444 194: ok 34445 194: ok 34446 194: ok 34447 194: ok 34448 194: ok 34449 194: ok 34450 194: ok 34451 194: ok 34452 194: ok 34453 194: ok 34454 194: ok 34455 194: ok 34456 194: ok 34457 194: ok 34458 194: ok 34459 194: ok 34460 194: ok 34461 194: ok 34462 194: ok 34463 194: ok 34464 194: ok 34465 194: ok 34466 194: ok 34467 194: ok 34468 194: ok 34469 194: ok 34470 194: ok 34471 194: ok 34472 194: ok 34473 194: ok 34474 194: ok 34475 194: ok 34476 194: ok 34477 194: ok 34478 194: ok 34479 194: ok 34480 194: ok 34481 194: ok 34482 194: ok 34483 194: ok 34484 194: ok 34485 194: ok 34486 194: ok 34487 194: ok 34488 194: ok 34489 194: ok 34490 194: ok 34491 194: ok 34492 194: ok 34493 194: ok 34494 194: ok 34495 194: ok 34496 194: ok 34497 194: ok 34498 194: ok 34499 194: ok 34500 194: ok 34501 194: ok 34502 194: ok 34503 194: ok 34504 194: ok 34505 194: ok 34506 194: ok 34507 194: ok 34508 194: ok 34509 194: ok 34510 194: ok 34511 194: ok 34512 194: ok 34513 194: ok 34514 194: ok 34515 194: ok 34516 194: ok 34517 194: ok 34518 194: ok 34519 194: ok 34520 194: ok 34521 194: ok 34522 194: ok 34523 194: ok 34524 194: ok 34525 194: ok 34526 194: ok 34527 194: ok 34528 194: ok 34529 194: ok 34530 194: ok 34531 194: ok 34532 194: ok 34533 194: ok 34534 194: ok 34535 194: ok 34536 194: ok 34537 194: ok 34538 194: ok 34539 194: ok 34540 194: ok 34541 194: ok 34542 194: ok 34543 194: ok 34544 194: ok 34545 194: ok 34546 194: ok 34547 194: ok 34548 194: ok 34549 194: ok 34550 194: ok 34551 194: ok 34552 194: ok 34553 194: ok 34554 194: ok 34555 194: ok 34556 194: ok 34557 194: ok 34558 194: ok 34559 194: ok 34560 194: ok 34561 194: ok 34562 194: ok 34563 194: ok 34564 194: ok 34565 194: ok 34566 194: ok 34567 194: ok 34568 194: ok 34569 194: ok 34570 194: ok 34571 194: ok 34572 194: ok 34573 194: ok 34574 194: ok 34575 194: ok 34576 194: ok 34577 194: ok 34578 194: ok 34579 194: ok 34580 194: ok 34581 194: ok 34582 194: ok 34583 194: ok 34584 194: ok 34585 194: ok 34586 194: ok 34587 194: ok 34588 194: ok 34589 194: ok 34590 194: ok 34591 194: ok 34592 194: ok 34593 194: ok 34594 194: ok 34595 194: ok 34596 194: ok 34597 194: ok 34598 194: ok 34599 194: ok 34600 194: ok 34601 194: ok 34602 194: ok 34603 194: ok 34604 194: ok 34605 194: ok 34606 194: ok 34607 194: ok 34608 194: ok 34609 194: ok 34610 194: ok 34611 194: ok 34612 194: ok 34613 194: ok 34614 194: ok 34615 194: ok 34616 194: ok 34617 194: ok 34618 194: ok 34619 194: ok 34620 194: ok 34621 194: ok 34622 194: ok 34623 194: ok 34624 194: ok 34625 194: ok 34626 194: ok 34627 194: ok 34628 194: ok 34629 194: ok 34630 194: ok 34631 194: ok 34632 194: ok 34633 194: ok 34634 194: ok 34635 194: ok 34636 194: ok 34637 194: ok 34638 194: ok 34639 194: ok 34640 194: ok 34641 194: ok 34642 194: ok 34643 194: ok 34644 194: ok 34645 194: ok 34646 194: ok 34647 194: ok 34648 194: ok 34649 194: ok 34650 194: ok 34651 194: ok 34652 194: ok 34653 194: ok 34654 194: ok 34655 194: ok 34656 194: ok 34657 194: ok 34658 194: ok 34659 194: ok 34660 194: ok 34661 194: ok 34662 194: ok 34663 194: ok 34664 194: ok 34665 194: ok 34666 194: ok 34667 194: ok 34668 194: ok 34669 194: ok 34670 194: ok 34671 194: ok 34672 194: ok 34673 194: ok 34674 194: ok 34675 194: ok 34676 194: ok 34677 194: ok 34678 194: ok 34679 194: ok 34680 194: ok 34681 194: ok 34682 194: ok 34683 194: ok 34684 194: ok 34685 194: ok 34686 194: ok 34687 194: ok 34688 194: ok 34689 194: ok 34690 194: ok 34691 194: ok 34692 194: ok 34693 194: ok 34694 194: ok 34695 194: ok 34696 194: ok 34697 194: ok 34698 194: ok 34699 194: ok 34700 194: ok 34701 194: ok 34702 194: ok 34703 194: ok 34704 194: ok 34705 194: ok 34706 194: ok 34707 194: ok 34708 194: ok 34709 194: ok 34710 194: ok 34711 194: ok 34712 194: ok 34713 194: ok 34714 194: ok 34715 194: ok 34716 194: ok 34717 194: ok 34718 194: ok 34719 194: ok 34720 194: ok 34721 194: ok 34722 194: ok 34723 194: ok 34724 194: ok 34725 194: ok 34726 194: ok 34727 194: ok 34728 194: ok 34729 194: ok 34730 194: ok 34731 194: ok 34732 194: ok 34733 194: ok 34734 194: ok 34735 194: ok 34736 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ok 34808 194: ok 34809 194: ok 34810 194: ok 34811 194: ok 34812 194: ok 34813 194: ok 34814 194: ok 34815 194: ok 34816 194: ok 34817 194: ok 34818 194: ok 34819 194: ok 34820 194: ok 34821 194: ok 34822 194: ok 34823 194: ok 34824 194: ok 34825 194: ok 34826 194: ok 34827 194: ok 34828 194: ok 34829 194: ok 34830 194: ok 34831 194: ok 34832 194: ok 34833 194: ok 34834 194: ok 34835 194: ok 34836 194: ok 34837 194: ok 34838 194: ok 34839 194: ok 34840 194: ok 34841 194: ok 34842 194: ok 34843 194: ok 34844 194: ok 34845 194: ok 34846 194: ok 34847 194: ok 34848 194: ok 34849 194: ok 34850 194: ok 34851 194: ok 34852 194: ok 34853 194: ok 34854 194: ok 34855 194: ok 34856 194: ok 34857 194: ok 34858 194: ok 34859 194: ok 34860 194: ok 34861 194: ok 34862 194: ok 34863 194: ok 34864 194: ok 34865 194: ok 34866 194: ok 34867 194: ok 34868 194: ok 34869 194: ok 34870 194: ok 34871 194: ok 34872 194: ok 34873 194: ok 34874 194: ok 34875 194: ok 34876 194: ok 34877 194: ok 34878 194: ok 34879 194: ok 34880 194: ok 34881 194: ok 34882 194: ok 34883 194: ok 34884 194: ok 34885 194: ok 34886 194: ok 34887 194: ok 34888 194: ok 34889 194: ok 34890 194: ok 34891 194: ok 34892 194: ok 34893 194: ok 34894 194: ok 34895 194: ok 34896 194: ok 34897 194: ok 34898 194: ok 34899 194: ok 34900 194: ok 34901 194: ok 34902 194: ok 34903 194: ok 34904 194: ok 34905 194: ok 34906 194: ok 34907 194: ok 34908 194: ok 34909 194: ok 34910 194: ok 34911 194: ok 34912 194: ok 34913 194: ok 34914 194: ok 34915 194: ok 34916 194: ok 34917 194: ok 34918 194: ok 34919 194: ok 34920 194: ok 34921 194: ok 34922 194: ok 34923 194: ok 34924 194: ok 34925 194: ok 34926 194: ok 34927 194: ok 34928 194: ok 34929 194: ok 34930 194: ok 34931 194: ok 34932 194: ok 34933 194: ok 34934 194: ok 34935 194: ok 34936 194: ok 34937 194: ok 34938 194: ok 34939 194: ok 34940 194: ok 34941 194: ok 34942 194: ok 34943 194: ok 34944 194: ok 34945 194: ok 34946 194: ok 34947 194: ok 34948 194: ok 34949 194: ok 34950 194: ok 34951 194: ok 34952 194: ok 34953 194: ok 34954 194: ok 34955 194: ok 34956 194: ok 34957 194: ok 34958 194: ok 34959 194: ok 34960 194: ok 34961 194: ok 34962 194: ok 34963 194: ok 34964 194: ok 34965 194: ok 34966 194: ok 34967 194: ok 34968 194: ok 34969 194: ok 34970 194: ok 34971 194: ok 34972 194: ok 34973 194: ok 34974 194: ok 34975 194: ok 34976 194: ok 34977 194: ok 34978 194: ok 34979 194: ok 34980 194: ok 34981 194: ok 34982 194: ok 34983 194: ok 34984 194: ok 34985 194: ok 34986 194: ok 34987 194: ok 34988 194: ok 34989 194: ok 34990 194: ok 34991 194: ok 34992 194: ok 34993 194: ok 34994 194: ok 34995 194: ok 34996 194: ok 34997 194: ok 34998 194: ok 34999 194: ok 35000 194: ok 35001 194: ok 35002 194: ok 35003 194: ok 35004 194: ok 35005 194: ok 35006 194: ok 35007 194: ok 35008 194: ok 35009 194: ok 35010 194: ok 35011 194: ok 35012 194: ok 35013 194: ok 35014 194: ok 35015 194: ok 35016 194: ok 35017 194: ok 35018 194: ok 35019 194: ok 35020 194: ok 35021 194: ok 35022 194: ok 35023 194: ok 35024 194: ok 35025 194: ok 35026 194: ok 35027 194: ok 35028 194: ok 35029 194: ok 35030 194: ok 35031 194: ok 35032 194: ok 35033 194: ok 35034 194: ok 35035 194: ok 35036 194: ok 35037 194: ok 35038 194: ok 35039 194: ok 35040 194: ok 35041 194: ok 35042 194: ok 35043 194: ok 35044 194: ok 35045 194: ok 35046 194: ok 35047 194: ok 35048 194: ok 35049 194: ok 35050 194: ok 35051 194: ok 35052 194: ok 35053 194: ok 35054 194: ok 35055 194: ok 35056 194: ok 35057 194: ok 35058 194: ok 35059 194: ok 35060 194: ok 35061 194: ok 35062 194: ok 35063 194: ok 35064 194: ok 35065 194: ok 35066 194: ok 35067 194: ok 35068 194: ok 35069 194: ok 35070 194: ok 35071 194: ok 35072 194: ok 35073 194: ok 35074 194: ok 35075 194: ok 35076 194: ok 35077 194: ok 35078 194: ok 35079 194: ok 35080 194: ok 35081 194: ok 35082 194: ok 35083 194: ok 35084 194: ok 35085 194: ok 35086 194: ok 35087 194: ok 35088 194: ok 35089 194: ok 35090 194: ok 35091 194: ok 35092 194: ok 35093 194: ok 35094 194: ok 35095 194: ok 35096 194: ok 35097 194: ok 35098 194: ok 35099 194: ok 35100 194: ok 35101 194: ok 35102 194: ok 35103 194: ok 35104 194: ok 35105 194: ok 35106 194: ok 35107 194: ok 35108 194: ok 35109 194: ok 35110 194: ok 35111 194: ok 35112 194: ok 35113 194: ok 35114 194: ok 35115 194: ok 35116 194: ok 35117 194: ok 35118 194: ok 35119 194: ok 35120 194: ok 35121 194: ok 35122 194: ok 35123 194: ok 35124 194: ok 35125 194: ok 35126 194: ok 35127 194: ok 35128 194: ok 35129 194: ok 35130 194: ok 35131 194: ok 35132 194: ok 35133 194: ok 35134 194: ok 35135 194: ok 35136 194: ok 35137 194: ok 35138 194: ok 35139 194: ok 35140 194: ok 35141 194: ok 35142 194: ok 35143 194: ok 35144 194: ok 35145 194: ok 35146 194: ok 35147 194: ok 35148 194: ok 35149 194: ok 35150 194: ok 35151 194: ok 35152 194: ok 35153 194: ok 35154 194: ok 35155 194: ok 35156 194: ok 35157 194: ok 35158 194: ok 35159 194: ok 35160 194: ok 35161 194: ok 35162 194: ok 35163 194: ok 35164 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ok 35236 194: ok 35237 194: ok 35238 194: ok 35239 194: ok 35240 194: ok 35241 194: ok 35242 194: ok 35243 194: ok 35244 194: ok 35245 194: ok 35246 194: ok 35247 194: ok 35248 194: ok 35249 194: ok 35250 194: ok 35251 194: ok 35252 194: ok 35253 194: ok 35254 194: ok 35255 194: ok 35256 194: ok 35257 194: ok 35258 194: ok 35259 194: ok 35260 194: ok 35261 194: ok 35262 194: ok 35263 194: ok 35264 194: ok 35265 194: ok 35266 194: ok 35267 194: ok 35268 194: ok 35269 194: ok 35270 194: ok 35271 194: ok 35272 194: ok 35273 194: ok 35274 194: ok 35275 194: ok 35276 194: ok 35277 194: ok 35278 194: ok 35279 194: ok 35280 194: ok 35281 194: ok 35282 194: ok 35283 194: ok 35284 194: ok 35285 194: ok 35286 194: ok 35287 194: ok 35288 194: ok 35289 194: ok 35290 194: ok 35291 194: ok 35292 194: ok 35293 194: ok 35294 194: ok 35295 194: ok 35296 194: ok 35297 194: ok 35298 194: ok 35299 194: ok 35300 194: ok 35301 194: ok 35302 194: ok 35303 194: ok 35304 194: ok 35305 194: ok 35306 194: ok 35307 194: ok 35308 194: ok 35309 194: ok 35310 194: ok 35311 194: ok 35312 194: ok 35313 194: ok 35314 194: ok 35315 194: ok 35316 194: ok 35317 194: ok 35318 194: ok 35319 194: ok 35320 194: ok 35321 194: ok 35322 194: ok 35323 194: ok 35324 194: ok 35325 194: ok 35326 194: ok 35327 194: ok 35328 194: ok 35329 194: ok 35330 194: ok 35331 194: ok 35332 194: ok 35333 194: ok 35334 194: ok 35335 194: ok 35336 194: ok 35337 194: ok 35338 194: ok 35339 194: ok 35340 194: ok 35341 194: ok 35342 194: ok 35343 194: ok 35344 194: ok 35345 194: ok 35346 194: ok 35347 194: ok 35348 194: ok 35349 194: ok 35350 194: ok 35351 194: ok 35352 194: ok 35353 194: ok 35354 194: ok 35355 194: ok 35356 194: ok 35357 194: ok 35358 194: ok 35359 194: ok 35360 194: ok 35361 194: ok 35362 194: ok 35363 194: ok 35364 194: ok 35365 194: ok 35366 194: ok 35367 194: ok 35368 194: ok 35369 194: ok 35370 194: ok 35371 194: ok 35372 194: ok 35373 194: ok 35374 194: ok 35375 194: ok 35376 194: ok 35377 194: ok 35378 194: ok 35379 194: ok 35380 194: ok 35381 194: ok 35382 194: ok 35383 194: ok 35384 194: ok 35385 194: ok 35386 194: ok 35387 194: ok 35388 194: ok 35389 194: ok 35390 194: ok 35391 194: ok 35392 194: ok 35393 194: ok 35394 194: ok 35395 194: ok 35396 194: ok 35397 194: ok 35398 194: ok 35399 194: ok 35400 194: ok 35401 194: ok 35402 194: ok 35403 194: ok 35404 194: ok 35405 194: ok 35406 194: ok 35407 194: ok 35408 194: ok 35409 194: ok 35410 194: ok 35411 194: ok 35412 194: ok 35413 194: ok 35414 194: ok 35415 194: ok 35416 194: ok 35417 194: ok 35418 194: ok 35419 194: ok 35420 194: ok 35421 194: ok 35422 194: ok 35423 194: ok 35424 194: ok 35425 194: ok 35426 194: ok 35427 194: ok 35428 194: ok 35429 194: ok 35430 194: ok 35431 194: ok 35432 194: ok 35433 194: ok 35434 194: ok 35435 194: ok 35436 194: ok 35437 194: ok 35438 194: ok 35439 194: ok 35440 194: ok 35441 194: ok 35442 194: ok 35443 194: ok 35444 194: ok 35445 194: ok 35446 194: ok 35447 194: ok 35448 194: ok 35449 194: ok 35450 194: ok 35451 194: ok 35452 194: ok 35453 194: ok 35454 194: ok 35455 194: ok 35456 194: ok 35457 194: ok 35458 194: ok 35459 194: ok 35460 194: ok 35461 194: ok 35462 194: ok 35463 194: ok 35464 194: ok 35465 194: ok 35466 194: ok 35467 194: ok 35468 194: ok 35469 194: ok 35470 194: ok 35471 194: ok 35472 194: ok 35473 194: ok 35474 194: ok 35475 194: ok 35476 194: ok 35477 194: ok 35478 194: ok 35479 194: ok 35480 194: ok 35481 194: ok 35482 194: ok 35483 194: ok 35484 194: ok 35485 194: ok 35486 194: ok 35487 194: ok 35488 194: ok 35489 194: ok 35490 194: ok 35491 194: ok 35492 194: ok 35493 194: ok 35494 194: ok 35495 194: ok 35496 194: ok 35497 194: ok 35498 194: ok 35499 194: ok 35500 194: ok 35501 194: ok 35502 194: ok 35503 194: ok 35504 194: ok 35505 194: ok 35506 194: ok 35507 194: ok 35508 194: ok 35509 194: ok 35510 194: ok 35511 194: ok 35512 194: ok 35513 194: ok 35514 194: ok 35515 194: ok 35516 194: ok 35517 194: ok 35518 194: ok 35519 194: ok 35520 194: ok 35521 194: ok 35522 194: ok 35523 194: ok 35524 194: ok 35525 194: ok 35526 194: ok 35527 194: ok 35528 194: ok 35529 194: ok 35530 194: ok 35531 194: ok 35532 194: ok 35533 194: ok 35534 194: ok 35535 194: ok 35536 194: ok 35537 194: ok 35538 194: ok 35539 194: ok 35540 194: ok 35541 194: ok 35542 194: ok 35543 194: ok 35544 194: ok 35545 194: ok 35546 194: ok 35547 194: ok 35548 194: ok 35549 194: ok 35550 194: ok 35551 194: ok 35552 194: ok 35553 194: ok 35554 194: ok 35555 194: ok 35556 194: ok 35557 194: ok 35558 194: ok 35559 194: ok 35560 194: ok 35561 194: ok 35562 194: ok 35563 194: ok 35564 194: ok 35565 194: ok 35566 194: ok 35567 194: ok 35568 194: ok 35569 194: ok 35570 194: ok 35571 194: ok 35572 194: ok 35573 194: ok 35574 194: ok 35575 194: ok 35576 194: ok 35577 194: ok 35578 194: ok 35579 194: ok 35580 194: ok 35581 194: ok 35582 194: ok 35583 194: ok 35584 194: ok 35585 194: ok 35586 194: ok 35587 194: ok 35588 194: ok 35589 194: ok 35590 194: ok 35591 194: ok 35592 194: ok 35593 194: ok 35594 194: ok 35595 194: ok 35596 194: ok 35597 194: ok 35598 194: ok 35599 194: ok 35600 194: ok 35601 194: ok 35602 194: ok 35603 194: ok 35604 194: ok 35605 194: ok 35606 194: ok 35607 194: ok 35608 194: ok 35609 194: ok 35610 194: ok 35611 194: ok 35612 194: ok 35613 194: ok 35614 194: ok 35615 194: ok 35616 194: ok 35617 194: ok 35618 194: ok 35619 194: ok 35620 194: ok 35621 194: ok 35622 194: ok 35623 194: ok 35624 194: ok 35625 194: ok 35626 194: ok 35627 194: ok 35628 194: ok 35629 194: ok 35630 194: ok 35631 194: ok 35632 194: ok 35633 194: ok 35634 194: ok 35635 194: ok 35636 194: ok 35637 194: ok 35638 194: ok 35639 194: ok 35640 194: ok 35641 194: ok 35642 194: ok 35643 194: ok 35644 194: ok 35645 194: ok 35646 194: ok 35647 194: ok 35648 194: ok 35649 194: ok 35650 194: ok 35651 194: ok 35652 194: ok 35653 194: ok 35654 194: ok 35655 194: ok 35656 194: ok 35657 194: ok 35658 194: ok 35659 194: ok 35660 194: ok 35661 194: ok 35662 194: ok 35663 194: ok 35664 194: ok 35665 194: ok 35666 194: ok 35667 194: ok 35668 194: ok 35669 194: ok 35670 194: ok 35671 194: ok 35672 194: ok 35673 194: ok 35674 194: ok 35675 194: ok 35676 194: ok 35677 194: ok 35678 194: ok 35679 194: ok 35680 194: ok 35681 194: ok 35682 194: ok 35683 194: ok 35684 194: ok 35685 194: ok 35686 194: ok 35687 194: ok 35688 194: ok 35689 194: ok 35690 194: ok 35691 194: ok 35692 194: ok 35693 194: ok 35694 194: ok 35695 194: ok 35696 194: ok 35697 194: ok 35698 194: ok 35699 194: ok 35700 194: ok 35701 194: ok 35702 194: ok 35703 194: ok 35704 194: ok 35705 194: ok 35706 194: ok 35707 194: ok 35708 194: ok 35709 194: ok 35710 194: ok 35711 194: ok 35712 194: ok 35713 194: ok 35714 194: ok 35715 194: ok 35716 194: ok 35717 194: ok 35718 194: ok 35719 194: ok 35720 194: ok 35721 194: ok 35722 194: ok 35723 194: ok 35724 194: ok 35725 194: ok 35726 194: ok 35727 194: ok 35728 194: ok 35729 194: ok 35730 194: ok 35731 194: ok 35732 194: ok 35733 194: ok 35734 194: ok 35735 194: ok 35736 194: ok 35737 194: ok 35738 194: ok 35739 194: ok 35740 194: ok 35741 194: ok 35742 194: ok 35743 194: ok 35744 194: ok 35745 194: ok 35746 194: ok 35747 194: ok 35748 194: ok 35749 194: ok 35750 194: ok 35751 194: ok 35752 194: ok 35753 194: ok 35754 194: ok 35755 194: ok 35756 194: ok 35757 194: ok 35758 194: ok 35759 194: ok 35760 194: ok 35761 194: ok 35762 194: ok 35763 194: ok 35764 194: ok 35765 194: ok 35766 194: ok 35767 194: ok 35768 194: ok 35769 194: ok 35770 194: ok 35771 194: ok 35772 194: ok 35773 194: ok 35774 194: ok 35775 194: ok 35776 194: ok 35777 194: ok 35778 194: ok 35779 194: ok 35780 194: ok 35781 194: ok 35782 194: ok 35783 194: ok 35784 194: ok 35785 194: ok 35786 194: ok 35787 194: ok 35788 194: ok 35789 194: ok 35790 194: ok 35791 194: ok 35792 194: ok 35793 194: ok 35794 194: ok 35795 194: ok 35796 194: ok 35797 194: ok 35798 194: ok 35799 194: ok 35800 194: ok 35801 194: ok 35802 194: ok 35803 194: ok 35804 194: ok 35805 194: ok 35806 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ok 35878 194: ok 35879 194: ok 35880 194: ok 35881 194: ok 35882 194: ok 35883 194: ok 35884 194: ok 35885 194: ok 35886 194: ok 35887 194: ok 35888 194: ok 35889 194: ok 35890 194: ok 35891 194: ok 35892 194: ok 35893 194: ok 35894 194: ok 35895 194: ok 35896 194: ok 35897 194: ok 35898 194: ok 35899 194: ok 35900 194: ok 35901 194: ok 35902 194: ok 35903 194: ok 35904 194: ok 35905 194: ok 35906 194: ok 35907 194: ok 35908 194: ok 35909 194: ok 35910 194: ok 35911 194: ok 35912 194: ok 35913 194: ok 35914 194: ok 35915 194: ok 35916 194: ok 35917 194: ok 35918 194: ok 35919 194: ok 35920 194: ok 35921 194: ok 35922 194: ok 35923 194: ok 35924 194: ok 35925 194: ok 35926 194: ok 35927 194: ok 35928 194: ok 35929 194: ok 35930 194: ok 35931 194: ok 35932 194: ok 35933 194: ok 35934 194: ok 35935 194: ok 35936 194: ok 35937 194: ok 35938 194: ok 35939 194: ok 35940 194: ok 35941 194: ok 35942 194: ok 35943 194: ok 35944 194: ok 35945 194: ok 35946 194: ok 35947 194: ok 35948 194: ok 35949 194: ok 35950 194: ok 35951 194: ok 35952 194: ok 35953 194: ok 35954 194: ok 35955 194: ok 35956 194: ok 35957 194: ok 35958 194: ok 35959 194: ok 35960 194: ok 35961 194: ok 35962 194: ok 35963 194: ok 35964 194: ok 35965 194: ok 35966 194: ok 35967 194: ok 35968 194: ok 35969 194: ok 35970 194: ok 35971 194: ok 35972 194: ok 35973 194: ok 35974 194: ok 35975 194: ok 35976 194: ok 35977 194: ok 35978 194: ok 35979 194: ok 35980 194: ok 35981 194: ok 35982 194: ok 35983 194: ok 35984 194: ok 35985 194: ok 35986 194: ok 35987 194: ok 35988 194: ok 35989 194: ok 35990 194: ok 35991 194: ok 35992 194: ok 35993 194: ok 35994 194: ok 35995 194: ok 35996 194: ok 35997 194: ok 35998 194: ok 35999 194: ok 36000 194: ok 36001 194: ok 36002 194: ok 36003 194: ok 36004 194: ok 36005 194: ok 36006 194: ok 36007 194: ok 36008 194: ok 36009 194: ok 36010 194: ok 36011 194: ok 36012 194: ok 36013 194: ok 36014 194: ok 36015 194: ok 36016 194: ok 36017 194: ok 36018 194: ok 36019 194: ok 36020 194: ok 36021 194: ok 36022 194: ok 36023 194: ok 36024 194: ok 36025 194: ok 36026 194: ok 36027 194: ok 36028 194: ok 36029 194: ok 36030 194: ok 36031 194: ok 36032 194: ok 36033 194: ok 36034 194: ok 36035 194: ok 36036 194: ok 36037 194: ok 36038 194: ok 36039 194: ok 36040 194: ok 36041 194: ok 36042 194: ok 36043 194: ok 36044 194: ok 36045 194: ok 36046 194: ok 36047 194: ok 36048 194: ok 36049 194: ok 36050 194: ok 36051 194: ok 36052 194: ok 36053 194: ok 36054 194: ok 36055 194: ok 36056 194: ok 36057 194: ok 36058 194: ok 36059 194: ok 36060 194: ok 36061 194: ok 36062 194: ok 36063 194: ok 36064 194: ok 36065 194: ok 36066 194: ok 36067 194: ok 36068 194: ok 36069 194: ok 36070 194: ok 36071 194: ok 36072 194: ok 36073 194: ok 36074 194: ok 36075 194: ok 36076 194: ok 36077 194: ok 36078 194: ok 36079 194: ok 36080 194: ok 36081 194: ok 36082 194: ok 36083 194: ok 36084 194: ok 36085 194: ok 36086 194: ok 36087 194: ok 36088 194: ok 36089 194: ok 36090 194: ok 36091 194: ok 36092 194: ok 36093 194: ok 36094 194: ok 36095 194: ok 36096 194: ok 36097 194: ok 36098 194: ok 36099 194: ok 36100 194: ok 36101 194: ok 36102 194: ok 36103 194: ok 36104 194: ok 36105 194: ok 36106 194: ok 36107 194: ok 36108 194: ok 36109 194: ok 36110 194: ok 36111 194: ok 36112 194: ok 36113 194: ok 36114 194: ok 36115 194: ok 36116 194: ok 36117 194: ok 36118 194: ok 36119 194: ok 36120 194: ok 36121 194: ok 36122 194: ok 36123 194: ok 36124 194: ok 36125 194: ok 36126 194: ok 36127 194: ok 36128 194: ok 36129 194: ok 36130 194: ok 36131 194: ok 36132 194: ok 36133 194: ok 36134 194: ok 36135 194: ok 36136 194: ok 36137 194: ok 36138 194: ok 36139 194: ok 36140 194: ok 36141 194: ok 36142 194: ok 36143 194: ok 36144 194: ok 36145 194: ok 36146 194: ok 36147 194: ok 36148 194: ok 36149 194: ok 36150 194: ok 36151 194: ok 36152 194: ok 36153 194: ok 36154 194: ok 36155 194: ok 36156 194: ok 36157 194: ok 36158 194: ok 36159 194: ok 36160 194: ok 36161 194: ok 36162 194: ok 36163 194: ok 36164 194: ok 36165 194: ok 36166 194: ok 36167 194: ok 36168 194: ok 36169 194: ok 36170 194: ok 36171 194: ok 36172 194: ok 36173 194: ok 36174 194: ok 36175 194: ok 36176 194: ok 36177 194: ok 36178 194: ok 36179 194: ok 36180 194: ok 36181 194: ok 36182 194: ok 36183 194: ok 36184 194: ok 36185 194: ok 36186 194: ok 36187 194: ok 36188 194: ok 36189 194: ok 36190 194: ok 36191 194: ok 36192 194: ok 36193 194: ok 36194 194: ok 36195 194: ok 36196 194: ok 36197 194: ok 36198 194: ok 36199 194: ok 36200 194: ok 36201 194: ok 36202 194: ok 36203 194: ok 36204 194: ok 36205 194: ok 36206 194: ok 36207 194: ok 36208 194: ok 36209 194: ok 36210 194: ok 36211 194: ok 36212 194: ok 36213 194: ok 36214 194: ok 36215 194: ok 36216 194: ok 36217 194: ok 36218 194: ok 36219 194: ok 36220 194: ok 36221 194: ok 36222 194: ok 36223 194: ok 36224 194: ok 36225 194: ok 36226 194: ok 36227 194: ok 36228 194: ok 36229 194: ok 36230 194: ok 36231 194: ok 36232 194: ok 36233 194: ok 36234 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ok 36306 194: ok 36307 194: ok 36308 194: ok 36309 194: ok 36310 194: ok 36311 194: ok 36312 194: ok 36313 194: ok 36314 194: ok 36315 194: ok 36316 194: ok 36317 194: ok 36318 194: ok 36319 194: ok 36320 194: ok 36321 194: ok 36322 194: ok 36323 194: ok 36324 194: ok 36325 194: ok 36326 194: ok 36327 194: ok 36328 194: ok 36329 194: ok 36330 194: ok 36331 194: ok 36332 194: ok 36333 194: ok 36334 194: ok 36335 194: ok 36336 194: ok 36337 194: ok 36338 194: ok 36339 194: ok 36340 194: ok 36341 194: ok 36342 194: ok 36343 194: ok 36344 194: ok 36345 194: ok 36346 194: ok 36347 194: ok 36348 194: ok 36349 194: ok 36350 194: ok 36351 194: ok 36352 194: ok 36353 194: ok 36354 194: ok 36355 194: ok 36356 194: ok 36357 194: ok 36358 194: ok 36359 194: ok 36360 194: ok 36361 194: ok 36362 194: ok 36363 194: ok 36364 194: ok 36365 194: ok 36366 194: ok 36367 194: ok 36368 194: ok 36369 194: ok 36370 194: ok 36371 194: ok 36372 194: ok 36373 194: ok 36374 194: ok 36375 194: ok 36376 194: ok 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ok 36520 194: ok 36521 194: ok 36522 194: ok 36523 194: ok 36524 194: ok 36525 194: ok 36526 194: ok 36527 194: ok 36528 194: ok 36529 194: ok 36530 194: ok 36531 194: ok 36532 194: ok 36533 194: ok 36534 194: ok 36535 194: ok 36536 194: ok 36537 194: ok 36538 194: ok 36539 194: ok 36540 194: ok 36541 194: ok 36542 194: ok 36543 194: ok 36544 194: ok 36545 194: ok 36546 194: ok 36547 194: ok 36548 194: ok 36549 194: ok 36550 194: ok 36551 194: ok 36552 194: ok 36553 194: ok 36554 194: ok 36555 194: ok 36556 194: ok 36557 194: ok 36558 194: ok 36559 194: ok 36560 194: ok 36561 194: ok 36562 194: ok 36563 194: ok 36564 194: ok 36565 194: ok 36566 194: ok 36567 194: ok 36568 194: ok 36569 194: ok 36570 194: ok 36571 194: ok 36572 194: ok 36573 194: ok 36574 194: ok 36575 194: ok 36576 194: ok 36577 194: ok 36578 194: ok 36579 194: ok 36580 194: ok 36581 194: ok 36582 194: ok 36583 194: ok 36584 194: ok 36585 194: ok 36586 194: ok 36587 194: ok 36588 194: ok 36589 194: ok 36590 194: ok 36591 194: ok 36592 194: ok 36593 194: ok 36594 194: ok 36595 194: ok 36596 194: ok 36597 194: ok 36598 194: ok 36599 194: ok 36600 194: ok 36601 194: ok 36602 194: ok 36603 194: ok 36604 194: ok 36605 194: ok 36606 194: ok 36607 194: ok 36608 194: ok 36609 194: ok 36610 194: ok 36611 194: ok 36612 194: ok 36613 194: ok 36614 194: ok 36615 194: ok 36616 194: ok 36617 194: ok 36618 194: ok 36619 194: ok 36620 194: ok 36621 194: ok 36622 194: ok 36623 194: ok 36624 194: ok 36625 194: ok 36626 194: ok 36627 194: ok 36628 194: ok 36629 194: ok 36630 194: ok 36631 194: ok 36632 194: ok 36633 194: ok 36634 194: ok 36635 194: ok 36636 194: ok 36637 194: ok 36638 194: ok 36639 194: ok 36640 194: ok 36641 194: ok 36642 194: ok 36643 194: ok 36644 194: ok 36645 194: ok 36646 194: ok 36647 194: ok 36648 194: ok 36649 194: ok 36650 194: ok 36651 194: ok 36652 194: ok 36653 194: ok 36654 194: ok 36655 194: ok 36656 194: ok 36657 194: ok 36658 194: ok 36659 194: ok 36660 194: ok 36661 194: ok 36662 194: ok 36663 194: ok 36664 194: ok 36665 194: ok 36666 194: ok 36667 194: ok 36668 194: ok 36669 194: ok 36670 194: ok 36671 194: ok 36672 194: ok 36673 194: ok 36674 194: ok 36675 194: ok 36676 194: ok 36677 194: ok 36678 194: ok 36679 194: ok 36680 194: ok 36681 194: ok 36682 194: ok 36683 194: ok 36684 194: ok 36685 194: ok 36686 194: ok 36687 194: ok 36688 194: ok 36689 194: ok 36690 194: ok 36691 194: ok 36692 194: ok 36693 194: ok 36694 194: ok 36695 194: ok 36696 194: ok 36697 194: ok 36698 194: ok 36699 194: ok 36700 194: ok 36701 194: ok 36702 194: ok 36703 194: ok 36704 194: ok 36705 194: ok 36706 194: ok 36707 194: ok 36708 194: ok 36709 194: ok 36710 194: ok 36711 194: ok 36712 194: ok 36713 194: ok 36714 194: ok 36715 194: ok 36716 194: ok 36717 194: ok 36718 194: ok 36719 194: ok 36720 194: ok 36721 194: ok 36722 194: ok 36723 194: ok 36724 194: ok 36725 194: ok 36726 194: ok 36727 194: ok 36728 194: ok 36729 194: ok 36730 194: ok 36731 194: ok 36732 194: ok 36733 194: ok 36734 194: ok 36735 194: ok 36736 194: ok 36737 194: ok 36738 194: ok 36739 194: ok 36740 194: ok 36741 194: ok 36742 194: ok 36743 194: ok 36744 194: ok 36745 194: ok 36746 194: ok 36747 194: ok 36748 194: ok 36749 194: ok 36750 194: ok 36751 194: ok 36752 194: ok 36753 194: ok 36754 194: ok 36755 194: ok 36756 194: ok 36757 194: ok 36758 194: ok 36759 194: ok 36760 194: ok 36761 194: ok 36762 194: ok 36763 194: ok 36764 194: ok 36765 194: ok 36766 194: ok 36767 194: ok 36768 194: ok 36769 194: ok 36770 194: ok 36771 194: ok 36772 194: ok 36773 194: ok 36774 194: ok 36775 194: ok 36776 194: ok 36777 194: ok 36778 194: ok 36779 194: ok 36780 194: ok 36781 194: ok 36782 194: ok 36783 194: ok 36784 194: ok 36785 194: ok 36786 194: ok 36787 194: ok 36788 194: ok 36789 194: ok 36790 194: ok 36791 194: ok 36792 194: ok 36793 194: ok 36794 194: ok 36795 194: ok 36796 194: ok 36797 194: ok 36798 194: ok 36799 194: ok 36800 194: ok 36801 194: ok 36802 194: ok 36803 194: ok 36804 194: ok 36805 194: ok 36806 194: ok 36807 194: ok 36808 194: ok 36809 194: ok 36810 194: ok 36811 194: ok 36812 194: ok 36813 194: ok 36814 194: ok 36815 194: ok 36816 194: ok 36817 194: ok 36818 194: ok 36819 194: ok 36820 194: ok 36821 194: ok 36822 194: ok 36823 194: ok 36824 194: ok 36825 194: ok 36826 194: ok 36827 194: ok 36828 194: ok 36829 194: ok 36830 194: ok 36831 194: ok 36832 194: ok 36833 194: ok 36834 194: ok 36835 194: ok 36836 194: ok 36837 194: ok 36838 194: ok 36839 194: ok 36840 194: ok 36841 194: ok 36842 194: ok 36843 194: ok 36844 194: ok 36845 194: ok 36846 194: ok 36847 194: ok 36848 194: ok 36849 194: ok 36850 194: ok 36851 194: ok 36852 194: ok 36853 194: ok 36854 194: ok 36855 194: ok 36856 194: ok 36857 194: ok 36858 194: ok 36859 194: ok 36860 194: ok 36861 194: ok 36862 194: ok 36863 194: ok 36864 194: ok 36865 194: ok 36866 194: ok 36867 194: ok 36868 194: ok 36869 194: ok 36870 194: ok 36871 194: ok 36872 194: ok 36873 194: ok 36874 194: ok 36875 194: ok 36876 194: ok 36877 194: ok 36878 194: ok 36879 194: ok 36880 194: ok 36881 194: ok 36882 194: ok 36883 194: ok 36884 194: ok 36885 194: ok 36886 194: ok 36887 194: ok 36888 194: ok 36889 194: ok 36890 194: ok 36891 194: ok 36892 194: ok 36893 194: ok 36894 194: ok 36895 194: ok 36896 194: ok 36897 194: ok 36898 194: ok 36899 194: ok 36900 194: ok 36901 194: ok 36902 194: ok 36903 194: ok 36904 194: ok 36905 194: ok 36906 194: ok 36907 194: ok 36908 194: ok 36909 194: ok 36910 194: ok 36911 194: ok 36912 194: ok 36913 194: ok 36914 194: ok 36915 194: ok 36916 194: ok 36917 194: ok 36918 194: ok 36919 194: ok 36920 194: ok 36921 194: ok 36922 194: ok 36923 194: ok 36924 194: ok 36925 194: ok 36926 194: ok 36927 194: ok 36928 194: ok 36929 194: ok 36930 194: ok 36931 194: ok 36932 194: ok 36933 194: ok 36934 194: ok 36935 194: ok 36936 194: ok 36937 194: ok 36938 194: ok 36939 194: ok 36940 194: ok 36941 194: ok 36942 194: ok 36943 194: ok 36944 194: ok 36945 194: ok 36946 194: ok 36947 194: ok 36948 194: ok 36949 194: ok 36950 194: ok 36951 194: ok 36952 194: ok 36953 194: ok 36954 194: ok 36955 194: ok 36956 194: ok 36957 194: ok 36958 194: ok 36959 194: ok 36960 194: ok 36961 194: ok 36962 194: ok 36963 194: ok 36964 194: ok 36965 194: ok 36966 194: ok 36967 194: ok 36968 194: ok 36969 194: ok 36970 194: ok 36971 194: ok 36972 194: ok 36973 194: ok 36974 194: ok 36975 194: ok 36976 194: ok 36977 194: ok 36978 194: ok 36979 194: ok 36980 194: ok 36981 194: ok 36982 194: ok 36983 194: ok 36984 194: ok 36985 194: ok 36986 194: ok 36987 194: ok 36988 194: ok 36989 194: ok 36990 194: ok 36991 194: ok 36992 194: ok 36993 194: ok 36994 194: ok 36995 194: ok 36996 194: ok 36997 194: ok 36998 194: ok 36999 194: ok 37000 194: ok 37001 194: ok 37002 194: ok 37003 194: ok 37004 194: ok 37005 194: ok 37006 194: ok 37007 194: ok 37008 194: ok 37009 194: ok 37010 194: ok 37011 194: ok 37012 194: ok 37013 194: ok 37014 194: ok 37015 194: ok 37016 194: ok 37017 194: ok 37018 194: ok 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ok 38446 194: ok 38447 194: ok 38448 194: ok 38449 194: ok 38450 194: ok 38451 194: ok 38452 194: ok 38453 194: ok 38454 194: ok 38455 194: ok 38456 194: ok 38457 194: ok 38458 194: ok 38459 194: ok 38460 194: ok 38461 194: ok 38462 194: ok 38463 194: ok 38464 194: ok 38465 194: ok 38466 194: ok 38467 194: ok 38468 194: ok 38469 194: ok 38470 194: ok 38471 194: ok 38472 194: ok 38473 194: ok 38474 194: ok 38475 194: ok 38476 194: ok 38477 194: ok 38478 194: ok 38479 194: ok 38480 194: ok 38481 194: ok 38482 194: ok 38483 194: ok 38484 194: ok 38485 194: ok 38486 194: ok 38487 194: ok 38488 194: ok 38489 194: ok 38490 194: ok 38491 194: ok 38492 194: ok 38493 194: ok 38494 194: ok 38495 194: ok 38496 194: ok 38497 194: ok 38498 194: ok 38499 194: ok 38500 194: ok 38501 194: ok 38502 194: ok 38503 194: ok 38504 194: ok 38505 194: ok 38506 194: ok 38507 194: ok 38508 194: ok 38509 194: ok 38510 194: ok 38511 194: ok 38512 194: ok 38513 194: ok 38514 194: ok 38515 194: ok 38516 194: ok 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194: ok 38589 194: ok 38590 194: ok 38591 194: ok 38592 194: ok 38593 194: ok 38594 194: ok 38595 194: ok 38596 194: ok 38597 194: ok 38598 194: ok 38599 194: ok 38600 194: ok 38601 194: ok 38602 194: ok 38603 194: ok 38604 194: ok 38605 194: ok 38606 194: ok 38607 194: ok 38608 194: ok 38609 194: ok 38610 194: ok 38611 194: ok 38612 194: ok 38613 194: ok 38614 194: ok 38615 194: ok 38616 194: ok 38617 194: ok 38618 194: ok 38619 194: ok 38620 194: ok 38621 194: ok 38622 194: ok 38623 194: ok 38624 194: ok 38625 194: ok 38626 194: ok 38627 194: ok 38628 194: ok 38629 194: ok 38630 194: ok 38631 194: ok 38632 194: ok 38633 194: ok 38634 194: ok 38635 194: ok 38636 194: ok 38637 194: ok 38638 194: ok 38639 194: ok 38640 194: ok 38641 194: ok 38642 194: ok 38643 194: ok 38644 194: ok 38645 194: ok 38646 194: ok 38647 194: ok 38648 194: ok 38649 194: ok 38650 194: ok 38651 194: ok 38652 194: ok 38653 194: ok 38654 194: ok 38655 194: ok 38656 194: ok 38657 194: ok 38658 194: ok 38659 194: ok 38660 194: ok 38661 194: ok 38662 194: ok 38663 194: ok 38664 194: ok 38665 194: ok 38666 194: ok 38667 194: ok 38668 194: ok 38669 194: ok 38670 194: ok 38671 194: ok 38672 194: ok 38673 194: ok 38674 194: ok 38675 194: ok 38676 194: ok 38677 194: ok 38678 194: ok 38679 194: ok 38680 194: ok 38681 194: ok 38682 194: ok 38683 194: ok 38684 194: ok 38685 194: ok 38686 194: ok 38687 194: ok 38688 194: ok 38689 194: ok 38690 194: ok 38691 194: ok 38692 194: ok 38693 194: ok 38694 194: ok 38695 194: ok 38696 194: ok 38697 194: ok 38698 194: ok 38699 194: ok 38700 194: ok 38701 194: ok 38702 194: ok 38703 194: ok 38704 194: ok 38705 194: ok 38706 194: ok 38707 194: ok 38708 194: ok 38709 194: ok 38710 194: ok 38711 194: ok 38712 194: ok 38713 194: ok 38714 194: ok 38715 194: ok 38716 194: ok 38717 194: ok 38718 194: ok 38719 194: ok 38720 194: ok 38721 194: ok 38722 194: ok 38723 194: ok 38724 194: ok 38725 194: ok 38726 194: ok 38727 194: ok 38728 194: ok 38729 194: ok 38730 194: ok 38731 194: ok 38732 194: ok 38733 194: ok 38734 194: ok 38735 194: ok 38736 194: ok 38737 194: ok 38738 194: ok 38739 194: ok 38740 194: ok 38741 194: ok 38742 194: ok 38743 194: ok 38744 194: ok 38745 194: ok 38746 194: ok 38747 194: ok 38748 194: ok 38749 194: ok 38750 194: ok 38751 194: ok 38752 194: ok 38753 194: ok 38754 194: ok 38755 194: ok 38756 194: ok 38757 194: ok 38758 194: ok 38759 194: ok 38760 194: ok 38761 194: ok 38762 194: ok 38763 194: ok 38764 194: ok 38765 194: ok 38766 194: ok 38767 194: ok 38768 194: ok 38769 194: ok 38770 194: ok 38771 194: ok 38772 194: ok 38773 194: ok 38774 194: ok 38775 194: ok 38776 194: ok 38777 194: ok 38778 194: ok 38779 194: ok 38780 194: ok 38781 194: ok 38782 194: ok 38783 194: ok 38784 194: ok 38785 194: ok 38786 194: ok 38787 194: ok 38788 194: ok 38789 194: ok 38790 194: ok 38791 194: ok 38792 194: ok 38793 194: ok 38794 194: ok 38795 194: ok 38796 194: ok 38797 194: ok 38798 194: ok 38799 194: ok 38800 194: ok 38801 194: ok 38802 194: ok 38803 194: ok 38804 194: ok 38805 194: ok 38806 194: ok 38807 194: ok 38808 194: ok 38809 194: ok 38810 194: ok 38811 194: ok 38812 194: ok 38813 194: ok 38814 194: ok 38815 194: ok 38816 194: ok 38817 194: ok 38818 194: ok 38819 194: ok 38820 194: ok 38821 194: ok 38822 194: ok 38823 194: ok 38824 194: ok 38825 194: ok 38826 194: ok 38827 194: ok 38828 194: ok 38829 194: ok 38830 194: ok 38831 194: ok 38832 194: ok 38833 194: ok 38834 194: ok 38835 194: ok 38836 194: ok 38837 194: ok 38838 194: ok 38839 194: ok 38840 194: ok 38841 194: ok 38842 194: ok 38843 194: ok 38844 194: ok 38845 194: ok 38846 194: ok 38847 194: ok 38848 194: ok 38849 194: ok 38850 194: ok 38851 194: ok 38852 194: ok 38853 194: ok 38854 194: ok 38855 194: ok 38856 194: ok 38857 194: ok 38858 194: ok 38859 194: ok 38860 194: ok 38861 194: ok 38862 194: ok 38863 194: ok 38864 194: ok 38865 194: ok 38866 194: ok 38867 194: ok 38868 194: ok 38869 194: ok 38870 194: ok 38871 194: ok 38872 194: ok 38873 194: ok 38874 194: ok 38875 194: ok 38876 194: ok 38877 194: ok 38878 194: ok 38879 194: ok 38880 194: ok 38881 194: ok 38882 194: ok 38883 194: ok 38884 194: ok 38885 194: ok 38886 194: ok 38887 194: ok 38888 194: ok 38889 194: ok 38890 194: ok 38891 194: ok 38892 194: ok 38893 194: ok 38894 194: ok 38895 194: ok 38896 194: ok 38897 194: ok 38898 194: ok 38899 194: ok 38900 194: ok 38901 194: ok 38902 194: ok 38903 194: ok 38904 194: ok 38905 194: ok 38906 194: ok 38907 194: ok 38908 194: ok 38909 194: ok 38910 194: ok 38911 194: ok 38912 194: ok 38913 194: ok 38914 194: ok 38915 194: ok 38916 194: ok 38917 194: ok 38918 194: ok 38919 194: ok 38920 194: ok 38921 194: ok 38922 194: ok 38923 194: ok 38924 194: ok 38925 194: ok 38926 194: ok 38927 194: ok 38928 194: ok 38929 194: ok 38930 194: ok 38931 194: ok 38932 194: ok 38933 194: ok 38934 194: ok 38935 194: ok 38936 194: ok 38937 194: ok 38938 194: ok 38939 194: ok 38940 194: ok 38941 194: ok 38942 194: ok 38943 194: ok 38944 194: ok 38945 194: ok 38946 194: ok 38947 194: ok 38948 194: ok 38949 194: ok 38950 194: ok 38951 194: ok 38952 194: ok 38953 194: ok 38954 194: ok 38955 194: ok 38956 194: ok 38957 194: ok 38958 194: ok 38959 194: ok 38960 194: ok 38961 194: ok 38962 194: ok 38963 194: ok 38964 194: ok 38965 194: ok 38966 194: ok 38967 194: ok 38968 194: ok 38969 194: ok 38970 194: ok 38971 194: ok 38972 194: ok 38973 194: ok 38974 194: ok 38975 194: ok 38976 194: ok 38977 194: ok 38978 194: ok 38979 194: ok 38980 194: ok 38981 194: ok 38982 194: ok 38983 194: ok 38984 194: ok 38985 194: ok 38986 194: ok 38987 194: ok 38988 194: ok 38989 194: ok 38990 194: ok 38991 194: ok 38992 194: ok 38993 194: ok 38994 194: ok 38995 194: ok 38996 194: ok 38997 194: ok 38998 194: ok 38999 194: ok 39000 194: ok 39001 194: ok 39002 194: ok 39003 194: ok 39004 194: ok 39005 194: ok 39006 194: ok 39007 194: ok 39008 194: ok 39009 194: ok 39010 194: ok 39011 194: ok 39012 194: ok 39013 194: ok 39014 194: ok 39015 194: ok 39016 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39159 194: ok 39160 194: ok 39161 194: ok 39162 194: ok 39163 194: ok 39164 194: ok 39165 194: ok 39166 194: ok 39167 194: ok 39168 194: ok 39169 194: ok 39170 194: ok 39171 194: ok 39172 194: ok 39173 194: ok 39174 194: ok 39175 194: ok 39176 194: ok 39177 194: ok 39178 194: ok 39179 194: ok 39180 194: ok 39181 194: ok 39182 194: ok 39183 194: ok 39184 194: ok 39185 194: ok 39186 194: ok 39187 194: ok 39188 194: ok 39189 194: ok 39190 194: ok 39191 194: ok 39192 194: ok 39193 194: ok 39194 194: ok 39195 194: ok 39196 194: ok 39197 194: ok 39198 194: ok 39199 194: ok 39200 194: ok 39201 194: ok 39202 194: ok 39203 194: ok 39204 194: ok 39205 194: ok 39206 194: ok 39207 194: ok 39208 194: ok 39209 194: ok 39210 194: ok 39211 194: ok 39212 194: ok 39213 194: ok 39214 194: ok 39215 194: ok 39216 194: ok 39217 194: ok 39218 194: ok 39219 194: ok 39220 194: ok 39221 194: ok 39222 194: ok 39223 194: ok 39224 194: ok 39225 194: ok 39226 194: ok 39227 194: ok 39228 194: ok 39229 194: ok 39230 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ok 39302 194: ok 39303 194: ok 39304 194: ok 39305 194: ok 39306 194: ok 39307 194: ok 39308 194: ok 39309 194: ok 39310 194: ok 39311 194: ok 39312 194: ok 39313 194: ok 39314 194: ok 39315 194: ok 39316 194: ok 39317 194: ok 39318 194: ok 39319 194: ok 39320 194: ok 39321 194: ok 39322 194: ok 39323 194: ok 39324 194: ok 39325 194: ok 39326 194: ok 39327 194: ok 39328 194: ok 39329 194: ok 39330 194: ok 39331 194: ok 39332 194: ok 39333 194: ok 39334 194: ok 39335 194: ok 39336 194: ok 39337 194: ok 39338 194: ok 39339 194: ok 39340 194: ok 39341 194: ok 39342 194: ok 39343 194: ok 39344 194: ok 39345 194: ok 39346 194: ok 39347 194: ok 39348 194: ok 39349 194: ok 39350 194: ok 39351 194: ok 39352 194: ok 39353 194: ok 39354 194: ok 39355 194: ok 39356 194: ok 39357 194: ok 39358 194: ok 39359 194: ok 39360 194: ok 39361 194: ok 39362 194: ok 39363 194: ok 39364 194: ok 39365 194: ok 39366 194: ok 39367 194: ok 39368 194: ok 39369 194: ok 39370 194: ok 39371 194: ok 39372 194: ok 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ok 39516 194: ok 39517 194: ok 39518 194: ok 39519 194: ok 39520 194: ok 39521 194: ok 39522 194: ok 39523 194: ok 39524 194: ok 39525 194: ok 39526 194: ok 39527 194: ok 39528 194: ok 39529 194: ok 39530 194: ok 39531 194: ok 39532 194: ok 39533 194: ok 39534 194: ok 39535 194: ok 39536 194: ok 39537 194: ok 39538 194: ok 39539 194: ok 39540 194: ok 39541 194: ok 39542 194: ok 39543 194: ok 39544 194: ok 39545 194: ok 39546 194: ok 39547 194: ok 39548 194: ok 39549 194: ok 39550 194: ok 39551 194: ok 39552 194: ok 39553 194: ok 39554 194: ok 39555 194: ok 39556 194: ok 39557 194: ok 39558 194: ok 39559 194: ok 39560 194: ok 39561 194: ok 39562 194: ok 39563 194: ok 39564 194: ok 39565 194: ok 39566 194: ok 39567 194: ok 39568 194: ok 39569 194: ok 39570 194: ok 39571 194: ok 39572 194: ok 39573 194: ok 39574 194: ok 39575 194: ok 39576 194: ok 39577 194: ok 39578 194: ok 39579 194: ok 39580 194: ok 39581 194: ok 39582 194: ok 39583 194: ok 39584 194: ok 39585 194: ok 39586 194: ok 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ok 39730 194: ok 39731 194: ok 39732 194: ok 39733 194: ok 39734 194: ok 39735 194: ok 39736 194: ok 39737 194: ok 39738 194: ok 39739 194: ok 39740 194: ok 39741 194: ok 39742 194: ok 39743 194: ok 39744 194: ok 39745 194: ok 39746 194: ok 39747 194: ok 39748 194: ok 39749 194: ok 39750 194: ok 39751 194: ok 39752 194: ok 39753 194: ok 39754 194: ok 39755 194: ok 39756 194: ok 39757 194: ok 39758 194: ok 39759 194: ok 39760 194: ok 39761 194: ok 39762 194: ok 39763 194: ok 39764 194: ok 39765 194: ok 39766 194: ok 39767 194: ok 39768 194: ok 39769 194: ok 39770 194: ok 39771 194: ok 39772 194: ok 39773 194: ok 39774 194: ok 39775 194: ok 39776 194: ok 39777 194: ok 39778 194: ok 39779 194: ok 39780 194: ok 39781 194: ok 39782 194: ok 39783 194: ok 39784 194: ok 39785 194: ok 39786 194: ok 39787 194: ok 39788 194: ok 39789 194: ok 39790 194: ok 39791 194: ok 39792 194: ok 39793 194: ok 39794 194: ok 39795 194: ok 39796 194: ok 39797 194: ok 39798 194: ok 39799 194: ok 39800 194: ok 39801 194: ok 39802 194: ok 39803 194: ok 39804 194: ok 39805 194: ok 39806 194: ok 39807 194: ok 39808 194: ok 39809 194: ok 39810 194: ok 39811 194: ok 39812 194: ok 39813 194: ok 39814 194: ok 39815 194: ok 39816 194: ok 39817 194: ok 39818 194: ok 39819 194: ok 39820 194: ok 39821 194: ok 39822 194: ok 39823 194: ok 39824 194: ok 39825 194: ok 39826 194: ok 39827 194: ok 39828 194: ok 39829 194: ok 39830 194: ok 39831 194: ok 39832 194: ok 39833 194: ok 39834 194: ok 39835 194: ok 39836 194: ok 39837 194: ok 39838 194: ok 39839 194: ok 39840 194: ok 39841 194: ok 39842 194: ok 39843 194: ok 39844 194: ok 39845 194: ok 39846 194: ok 39847 194: ok 39848 194: ok 39849 194: ok 39850 194: ok 39851 194: ok 39852 194: ok 39853 194: ok 39854 194: ok 39855 194: ok 39856 194: ok 39857 194: ok 39858 194: ok 39859 194: ok 39860 194: ok 39861 194: ok 39862 194: ok 39863 194: ok 39864 194: ok 39865 194: ok 39866 194: ok 39867 194: ok 39868 194: ok 39869 194: ok 39870 194: ok 39871 194: ok 39872 194: ok 39873 194: ok 39874 194: ok 39875 194: ok 39876 194: ok 39877 194: ok 39878 194: ok 39879 194: ok 39880 194: ok 39881 194: ok 39882 194: ok 39883 194: ok 39884 194: ok 39885 194: ok 39886 194: ok 39887 194: ok 39888 194: ok 39889 194: ok 39890 194: ok 39891 194: ok 39892 194: ok 39893 194: ok 39894 194: ok 39895 194: ok 39896 194: ok 39897 194: ok 39898 194: ok 39899 194: ok 39900 194: ok 39901 194: ok 39902 194: ok 39903 194: ok 39904 194: ok 39905 194: ok 39906 194: ok 39907 194: ok 39908 194: ok 39909 194: ok 39910 194: ok 39911 194: ok 39912 194: ok 39913 194: ok 39914 194: ok 39915 194: ok 39916 194: ok 39917 194: ok 39918 194: ok 39919 194: ok 39920 194: ok 39921 194: ok 39922 194: ok 39923 194: ok 39924 194: ok 39925 194: ok 39926 194: ok 39927 194: ok 39928 194: ok 39929 194: ok 39930 194: ok 39931 194: ok 39932 194: ok 39933 194: ok 39934 194: ok 39935 194: ok 39936 194: ok 39937 194: ok 39938 194: ok 39939 194: ok 39940 194: ok 39941 194: ok 39942 194: ok 39943 194: ok 39944 194: ok 39945 194: ok 39946 194: ok 39947 194: ok 39948 194: ok 39949 194: ok 39950 194: ok 39951 194: ok 39952 194: ok 39953 194: ok 39954 194: ok 39955 194: ok 39956 194: ok 39957 194: ok 39958 194: ok 39959 194: ok 39960 194: ok 39961 194: ok 39962 194: ok 39963 194: ok 39964 194: ok 39965 194: ok 39966 194: ok 39967 194: ok 39968 194: ok 39969 194: ok 39970 194: ok 39971 194: ok 39972 194: ok 39973 194: ok 39974 194: ok 39975 194: ok 39976 194: ok 39977 194: ok 39978 194: ok 39979 194: ok 39980 194: ok 39981 194: ok 39982 194: ok 39983 194: ok 39984 194: ok 39985 194: ok 39986 194: ok 39987 194: ok 39988 194: ok 39989 194: ok 39990 194: ok 39991 194: ok 39992 194: ok 39993 194: ok 39994 194: ok 39995 194: ok 39996 194: ok 39997 194: ok 39998 194: ok 39999 194: ok 40000 194: ok 40001 194: ok 40002 194: ok 40003 194: ok 40004 194: ok 40005 194: ok 40006 194: ok 40007 194: ok 40008 194: ok 40009 194: ok 40010 194: ok 40011 194: ok 40012 194: ok 40013 194: ok 40014 194: ok 40015 194: ok 40016 194: ok 40017 194: ok 40018 194: ok 40019 194: ok 40020 194: ok 40021 194: ok 40022 194: ok 40023 194: ok 40024 194: ok 40025 194: ok 40026 194: ok 40027 194: ok 40028 194: ok 40029 194: ok 40030 194: ok 40031 194: ok 40032 194: ok 40033 194: ok 40034 194: ok 40035 194: ok 40036 194: ok 40037 194: ok 40038 194: ok 40039 194: ok 40040 194: ok 40041 194: ok 40042 194: ok 40043 194: ok 40044 194: ok 40045 194: ok 40046 194: ok 40047 194: ok 40048 194: ok 40049 194: ok 40050 194: ok 40051 194: ok 40052 194: ok 40053 194: ok 40054 194: ok 40055 194: ok 40056 194: ok 40057 194: ok 40058 194: ok 40059 194: ok 40060 194: ok 40061 194: ok 40062 194: ok 40063 194: ok 40064 194: ok 40065 194: ok 40066 194: ok 40067 194: ok 40068 194: ok 40069 194: ok 40070 194: ok 40071 194: ok 40072 194: ok 40073 194: ok 40074 194: ok 40075 194: ok 40076 194: ok 40077 194: ok 40078 194: ok 40079 194: ok 40080 194: ok 40081 194: ok 40082 194: ok 40083 194: ok 40084 194: ok 40085 194: ok 40086 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ok 40158 194: ok 40159 194: ok 40160 194: ok 40161 194: ok 40162 194: ok 40163 194: ok 40164 194: ok 40165 194: ok 40166 194: ok 40167 194: ok 40168 194: ok 40169 194: ok 40170 194: ok 40171 194: ok 40172 194: ok 40173 194: ok 40174 194: ok 40175 194: ok 40176 194: ok 40177 194: ok 40178 194: ok 40179 194: ok 40180 194: ok 40181 194: ok 40182 194: ok 40183 194: ok 40184 194: ok 40185 194: ok 40186 194: ok 40187 194: ok 40188 194: ok 40189 194: ok 40190 194: ok 40191 194: ok 40192 194: ok 40193 194: ok 40194 194: ok 40195 194: ok 40196 194: ok 40197 194: ok 40198 194: ok 40199 194: ok 40200 194: ok 40201 194: ok 40202 194: ok 40203 194: ok 40204 194: ok 40205 194: ok 40206 194: ok 40207 194: ok 40208 194: ok 40209 194: ok 40210 194: ok 40211 194: ok 40212 194: ok 40213 194: ok 40214 194: ok 40215 194: ok 40216 194: ok 40217 194: ok 40218 194: ok 40219 194: ok 40220 194: ok 40221 194: ok 40222 194: ok 40223 194: ok 40224 194: ok 40225 194: ok 40226 194: ok 40227 194: ok 40228 194: ok 40229 194: ok 40230 194: ok 40231 194: ok 40232 194: ok 40233 194: ok 40234 194: ok 40235 194: ok 40236 194: ok 40237 194: ok 40238 194: ok 40239 194: ok 40240 194: ok 40241 194: ok 40242 194: ok 40243 194: ok 40244 194: ok 40245 194: ok 40246 194: ok 40247 194: ok 40248 194: ok 40249 194: ok 40250 194: ok 40251 194: ok 40252 194: ok 40253 194: ok 40254 194: ok 40255 194: ok 40256 194: ok 40257 194: ok 40258 194: ok 40259 194: ok 40260 194: ok 40261 194: ok 40262 194: ok 40263 194: ok 40264 194: ok 40265 194: ok 40266 194: ok 40267 194: ok 40268 194: ok 40269 194: ok 40270 194: ok 40271 194: ok 40272 194: ok 40273 194: ok 40274 194: ok 40275 194: ok 40276 194: ok 40277 194: ok 40278 194: ok 40279 194: ok 40280 194: ok 40281 194: ok 40282 194: ok 40283 194: ok 40284 194: ok 40285 194: ok 40286 194: ok 40287 194: ok 40288 194: ok 40289 194: ok 40290 194: ok 40291 194: ok 40292 194: ok 40293 194: ok 40294 194: ok 40295 194: ok 40296 194: ok 40297 194: ok 40298 194: ok 40299 194: ok 40300 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ok 40372 194: ok 40373 194: ok 40374 194: ok 40375 194: ok 40376 194: ok 40377 194: ok 40378 194: ok 40379 194: ok 40380 194: ok 40381 194: ok 40382 194: ok 40383 194: ok 40384 194: ok 40385 194: ok 40386 194: ok 40387 194: ok 40388 194: ok 40389 194: ok 40390 194: ok 40391 194: ok 40392 194: ok 40393 194: ok 40394 194: ok 40395 194: ok 40396 194: ok 40397 194: ok 40398 194: ok 40399 194: ok 40400 194: ok 40401 194: ok 40402 194: ok 40403 194: ok 40404 194: ok 40405 194: ok 40406 194: ok 40407 194: ok 40408 194: ok 40409 194: ok 40410 194: ok 40411 194: ok 40412 194: ok 40413 194: ok 40414 194: ok 40415 194: ok 40416 194: ok 40417 194: ok 40418 194: ok 40419 194: ok 40420 194: ok 40421 194: ok 40422 194: ok 40423 194: ok 40424 194: ok 40425 194: ok 40426 194: ok 40427 194: ok 40428 194: ok 40429 194: ok 40430 194: ok 40431 194: ok 40432 194: ok 40433 194: ok 40434 194: ok 40435 194: ok 40436 194: ok 40437 194: ok 40438 194: ok 40439 194: ok 40440 194: ok 40441 194: ok 40442 194: ok 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ok 40586 194: ok 40587 194: ok 40588 194: ok 40589 194: ok 40590 194: ok 40591 194: ok 40592 194: ok 40593 194: ok 40594 194: ok 40595 194: ok 40596 194: ok 40597 194: ok 40598 194: ok 40599 194: ok 40600 194: ok 40601 194: ok 40602 194: ok 40603 194: ok 40604 194: ok 40605 194: ok 40606 194: ok 40607 194: ok 40608 194: ok 40609 194: ok 40610 194: ok 40611 194: ok 40612 194: ok 40613 194: ok 40614 194: ok 40615 194: ok 40616 194: ok 40617 194: ok 40618 194: ok 40619 194: ok 40620 194: ok 40621 194: ok 40622 194: ok 40623 194: ok 40624 194: ok 40625 194: ok 40626 194: ok 40627 194: ok 40628 194: ok 40629 194: ok 40630 194: ok 40631 194: ok 40632 194: ok 40633 194: ok 40634 194: ok 40635 194: ok 40636 194: ok 40637 194: ok 40638 194: ok 40639 194: ok 40640 194: ok 40641 194: ok 40642 194: ok 40643 194: ok 40644 194: ok 40645 194: ok 40646 194: ok 40647 194: ok 40648 194: ok 40649 194: ok 40650 194: ok 40651 194: ok 40652 194: ok 40653 194: ok 40654 194: ok 40655 194: ok 40656 194: ok 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ok 40800 194: ok 40801 194: ok 40802 194: ok 40803 194: ok 40804 194: ok 40805 194: ok 40806 194: ok 40807 194: ok 40808 194: ok 40809 194: ok 40810 194: ok 40811 194: ok 40812 194: ok 40813 194: ok 40814 194: ok 40815 194: ok 40816 194: ok 40817 194: ok 40818 194: ok 40819 194: ok 40820 194: ok 40821 194: ok 40822 194: ok 40823 194: ok 40824 194: ok 40825 194: ok 40826 194: ok 40827 194: ok 40828 194: ok 40829 194: ok 40830 194: ok 40831 194: ok 40832 194: ok 40833 194: ok 40834 194: ok 40835 194: ok 40836 194: ok 40837 194: ok 40838 194: ok 40839 194: ok 40840 194: ok 40841 194: ok 40842 194: ok 40843 194: ok 40844 194: ok 40845 194: ok 40846 194: ok 40847 194: ok 40848 194: ok 40849 194: ok 40850 194: ok 40851 194: ok 40852 194: ok 40853 194: ok 40854 194: ok 40855 194: ok 40856 194: ok 40857 194: ok 40858 194: ok 40859 194: ok 40860 194: ok 40861 194: ok 40862 194: ok 40863 194: ok 40864 194: ok 40865 194: ok 40866 194: ok 40867 194: ok 40868 194: ok 40869 194: ok 40870 194: ok 40871 194: ok 40872 194: ok 40873 194: ok 40874 194: ok 40875 194: ok 40876 194: ok 40877 194: ok 40878 194: ok 40879 194: ok 40880 194: ok 40881 194: ok 40882 194: ok 40883 194: ok 40884 194: ok 40885 194: ok 40886 194: ok 40887 194: ok 40888 194: ok 40889 194: ok 40890 194: ok 40891 194: ok 40892 194: ok 40893 194: ok 40894 194: ok 40895 194: ok 40896 194: ok 40897 194: ok 40898 194: ok 40899 194: ok 40900 194: ok 40901 194: ok 40902 194: ok 40903 194: ok 40904 194: ok 40905 194: ok 40906 194: ok 40907 194: ok 40908 194: ok 40909 194: ok 40910 194: ok 40911 194: ok 40912 194: ok 40913 194: ok 40914 194: ok 40915 194: ok 40916 194: ok 40917 194: ok 40918 194: ok 40919 194: ok 40920 194: ok 40921 194: ok 40922 194: ok 40923 194: ok 40924 194: ok 40925 194: ok 40926 194: ok 40927 194: ok 40928 194: ok 40929 194: ok 40930 194: ok 40931 194: ok 40932 194: ok 40933 194: ok 40934 194: ok 40935 194: ok 40936 194: ok 40937 194: ok 40938 194: ok 40939 194: ok 40940 194: ok 40941 194: ok 40942 194: ok 40943 194: ok 40944 194: ok 40945 194: ok 40946 194: ok 40947 194: ok 40948 194: ok 40949 194: ok 40950 194: ok 40951 194: ok 40952 194: ok 40953 194: ok 40954 194: ok 40955 194: ok 40956 194: ok 40957 194: ok 40958 194: ok 40959 194: ok 40960 194: ok 40961 194: ok 40962 194: ok 40963 194: ok 40964 194: ok 40965 194: ok 40966 194: ok 40967 194: ok 40968 194: ok 40969 194: ok 40970 194: ok 40971 194: ok 40972 194: ok 40973 194: ok 40974 194: ok 40975 194: ok 40976 194: ok 40977 194: ok 40978 194: ok 40979 194: ok 40980 194: ok 40981 194: ok 40982 194: ok 40983 194: ok 40984 194: ok 40985 194: ok 40986 194: ok 40987 194: ok 40988 194: ok 40989 194: ok 40990 194: ok 40991 194: ok 40992 194: ok 40993 194: ok 40994 194: ok 40995 194: ok 40996 194: ok 40997 194: ok 40998 194: ok 40999 194: ok 41000 194: ok 41001 194: ok 41002 194: ok 41003 194: ok 41004 194: ok 41005 194: ok 41006 194: ok 41007 194: ok 41008 194: ok 41009 194: ok 41010 194: ok 41011 194: ok 41012 194: ok 41013 194: ok 41014 194: ok 41015 194: ok 41016 194: ok 41017 194: ok 41018 194: ok 41019 194: ok 41020 194: ok 41021 194: ok 41022 194: ok 41023 194: ok 41024 194: ok 41025 194: ok 41026 194: ok 41027 194: ok 41028 194: ok 41029 194: ok 41030 194: ok 41031 194: ok 41032 194: ok 41033 194: ok 41034 194: ok 41035 194: ok 41036 194: ok 41037 194: ok 41038 194: ok 41039 194: ok 41040 194: ok 41041 194: ok 41042 194: ok 41043 194: ok 41044 194: ok 41045 194: ok 41046 194: ok 41047 194: ok 41048 194: ok 41049 194: ok 41050 194: ok 41051 194: ok 41052 194: ok 41053 194: ok 41054 194: ok 41055 194: ok 41056 194: ok 41057 194: ok 41058 194: ok 41059 194: ok 41060 194: ok 41061 194: ok 41062 194: ok 41063 194: ok 41064 194: ok 41065 194: ok 41066 194: ok 41067 194: ok 41068 194: ok 41069 194: ok 41070 194: ok 41071 194: ok 41072 194: ok 41073 194: ok 41074 194: ok 41075 194: ok 41076 194: ok 41077 194: ok 41078 194: ok 41079 194: ok 41080 194: ok 41081 194: ok 41082 194: ok 41083 194: ok 41084 194: ok 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ok 41228 194: ok 41229 194: ok 41230 194: ok 41231 194: ok 41232 194: ok 41233 194: ok 41234 194: ok 41235 194: ok 41236 194: ok 41237 194: ok 41238 194: ok 41239 194: ok 41240 194: ok 41241 194: ok 41242 194: ok 41243 194: ok 41244 194: ok 41245 194: ok 41246 194: ok 41247 194: ok 41248 194: ok 41249 194: ok 41250 194: ok 41251 194: ok 41252 194: ok 41253 194: ok 41254 194: ok 41255 194: ok 41256 194: ok 41257 194: ok 41258 194: ok 41259 194: ok 41260 194: ok 41261 194: ok 41262 194: ok 41263 194: ok 41264 194: ok 41265 194: ok 41266 194: ok 41267 194: ok 41268 194: ok 41269 194: ok 41270 194: ok 41271 194: ok 41272 194: ok 41273 194: ok 41274 194: ok 41275 194: ok 41276 194: ok 41277 194: ok 41278 194: ok 41279 194: ok 41280 194: ok 41281 194: ok 41282 194: ok 41283 194: ok 41284 194: ok 41285 194: ok 41286 194: ok 41287 194: ok 41288 194: ok 41289 194: ok 41290 194: ok 41291 194: ok 41292 194: ok 41293 194: ok 41294 194: ok 41295 194: ok 41296 194: ok 41297 194: ok 41298 194: ok 41299 194: ok 41300 194: ok 41301 194: ok 41302 194: ok 41303 194: ok 41304 194: ok 41305 194: ok 41306 194: ok 41307 194: ok 41308 194: ok 41309 194: ok 41310 194: ok 41311 194: ok 41312 194: ok 41313 194: ok 41314 194: ok 41315 194: ok 41316 194: ok 41317 194: ok 41318 194: ok 41319 194: ok 41320 194: ok 41321 194: ok 41322 194: ok 41323 194: ok 41324 194: ok 41325 194: ok 41326 194: ok 41327 194: ok 41328 194: ok 41329 194: ok 41330 194: ok 41331 194: ok 41332 194: ok 41333 194: ok 41334 194: ok 41335 194: ok 41336 194: ok 41337 194: ok 41338 194: ok 41339 194: ok 41340 194: ok 41341 194: ok 41342 194: ok 41343 194: ok 41344 194: ok 41345 194: ok 41346 194: ok 41347 194: ok 41348 194: ok 41349 194: ok 41350 194: ok 41351 194: ok 41352 194: ok 41353 194: ok 41354 194: ok 41355 194: ok 41356 194: ok 41357 194: ok 41358 194: ok 41359 194: ok 41360 194: ok 41361 194: ok 41362 194: ok 41363 194: ok 41364 194: ok 41365 194: ok 41366 194: ok 41367 194: ok 41368 194: ok 41369 194: ok 41370 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ok 41442 194: ok 41443 194: ok 41444 194: ok 41445 194: ok 41446 194: ok 41447 194: ok 41448 194: ok 41449 194: ok 41450 194: ok 41451 194: ok 41452 194: ok 41453 194: ok 41454 194: ok 41455 194: ok 41456 194: ok 41457 194: ok 41458 194: ok 41459 194: ok 41460 194: ok 41461 194: ok 41462 194: ok 41463 194: ok 41464 194: ok 41465 194: ok 41466 194: ok 41467 194: ok 41468 194: ok 41469 194: ok 41470 194: ok 41471 194: ok 41472 194: ok 41473 194: ok 41474 194: ok 41475 194: ok 41476 194: ok 41477 194: ok 41478 194: ok 41479 194: ok 41480 194: ok 41481 194: ok 41482 194: ok 41483 194: ok 41484 194: ok 41485 194: ok 41486 194: ok 41487 194: ok 41488 194: ok 41489 194: ok 41490 194: ok 41491 194: ok 41492 194: ok 41493 194: ok 41494 194: ok 41495 194: ok 41496 194: ok 41497 194: ok 41498 194: ok 41499 194: ok 41500 194: ok 41501 194: ok 41502 194: ok 41503 194: ok 41504 194: ok 41505 194: ok 41506 194: ok 41507 194: ok 41508 194: ok 41509 194: ok 41510 194: ok 41511 194: ok 41512 194: ok 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ok 42298 194: ok 42299 194: ok 42300 194: ok 42301 194: ok 42302 194: ok 42303 194: ok 42304 194: ok 42305 194: ok 42306 194: ok 42307 194: ok 42308 194: ok 42309 194: ok 42310 194: ok 42311 194: ok 42312 194: ok 42313 194: ok 42314 194: ok 42315 194: ok 42316 194: ok 42317 194: ok 42318 194: ok 42319 194: ok 42320 194: ok 42321 194: ok 42322 194: ok 42323 194: ok 42324 194: ok 42325 194: ok 42326 194: ok 42327 194: ok 42328 194: ok 42329 194: ok 42330 194: ok 42331 194: ok 42332 194: ok 42333 194: ok 42334 194: ok 42335 194: ok 42336 194: ok 42337 194: ok 42338 194: ok 42339 194: ok 42340 194: ok 42341 194: ok 42342 194: ok 42343 194: ok 42344 194: ok 42345 194: ok 42346 194: ok 42347 194: ok 42348 194: ok 42349 194: ok 42350 194: ok 42351 194: ok 42352 194: ok 42353 194: ok 42354 194: ok 42355 194: ok 42356 194: ok 42357 194: ok 42358 194: ok 42359 194: ok 42360 194: ok 42361 194: ok 42362 194: ok 42363 194: ok 42364 194: ok 42365 194: ok 42366 194: ok 42367 194: ok 42368 194: ok 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ok 42726 194: ok 42727 194: ok 42728 194: ok 42729 194: ok 42730 194: ok 42731 194: ok 42732 194: ok 42733 194: ok 42734 194: ok 42735 194: ok 42736 194: ok 42737 194: ok 42738 194: ok 42739 194: ok 42740 194: ok 42741 194: ok 42742 194: ok 42743 194: ok 42744 194: ok 42745 194: ok 42746 194: ok 42747 194: ok 42748 194: ok 42749 194: ok 42750 194: ok 42751 194: ok 42752 194: ok 42753 194: ok 42754 194: ok 42755 194: ok 42756 194: ok 42757 194: ok 42758 194: ok 42759 194: ok 42760 194: ok 42761 194: ok 42762 194: ok 42763 194: ok 42764 194: ok 42765 194: ok 42766 194: ok 42767 194: ok 42768 194: ok 42769 194: ok 42770 194: ok 42771 194: ok 42772 194: ok 42773 194: ok 42774 194: ok 42775 194: ok 42776 194: ok 42777 194: ok 42778 194: ok 42779 194: ok 42780 194: ok 42781 194: ok 42782 194: ok 42783 194: ok 42784 194: ok 42785 194: ok 42786 194: ok 42787 194: ok 42788 194: ok 42789 194: ok 42790 194: ok 42791 194: ok 42792 194: ok 42793 194: ok 42794 194: ok 42795 194: ok 42796 194: ok 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ok 42940 194: ok 42941 194: ok 42942 194: ok 42943 194: ok 42944 194: ok 42945 194: ok 42946 194: ok 42947 194: ok 42948 194: ok 42949 194: ok 42950 194: ok 42951 194: ok 42952 194: ok 42953 194: ok 42954 194: ok 42955 194: ok 42956 194: ok 42957 194: ok 42958 194: ok 42959 194: ok 42960 194: ok 42961 194: ok 42962 194: ok 42963 194: ok 42964 194: ok 42965 194: ok 42966 194: ok 42967 194: ok 42968 194: ok 42969 194: ok 42970 194: ok 42971 194: ok 42972 194: ok 42973 194: ok 42974 194: ok 42975 194: ok 42976 194: ok 42977 194: ok 42978 194: ok 42979 194: ok 42980 194: ok 42981 194: ok 42982 194: ok 42983 194: ok 42984 194: ok 42985 194: ok 42986 194: ok 42987 194: ok 42988 194: ok 42989 194: ok 42990 194: ok 42991 194: ok 42992 194: ok 42993 194: ok 42994 194: ok 42995 194: ok 42996 194: ok 42997 194: ok 42998 194: ok 42999 194: ok 43000 194: ok 43001 194: ok 43002 194: ok 43003 194: ok 43004 194: ok 43005 194: ok 43006 194: ok 43007 194: ok 43008 194: ok 43009 194: ok 43010 194: ok 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ok 43154 194: ok 43155 194: ok 43156 194: ok 43157 194: ok 43158 194: ok 43159 194: ok 43160 194: ok 43161 194: ok 43162 194: ok 43163 194: ok 43164 194: ok 43165 194: ok 43166 194: ok 43167 194: ok 43168 194: ok 43169 194: ok 43170 194: ok 43171 194: ok 43172 194: ok 43173 194: ok 43174 194: ok 43175 194: ok 43176 194: ok 43177 194: ok 43178 194: ok 43179 194: ok 43180 194: ok 43181 194: ok 43182 194: ok 43183 194: ok 43184 194: ok 43185 194: ok 43186 194: ok 43187 194: ok 43188 194: ok 43189 194: ok 43190 194: ok 43191 194: ok 43192 194: ok 43193 194: ok 43194 194: ok 43195 194: ok 43196 194: ok 43197 194: ok 43198 194: ok 43199 194: ok 43200 194: ok 43201 194: ok 43202 194: ok 43203 194: ok 43204 194: ok 43205 194: ok 43206 194: ok 43207 194: ok 43208 194: ok 43209 194: ok 43210 194: ok 43211 194: ok 43212 194: ok 43213 194: ok 43214 194: ok 43215 194: ok 43216 194: ok 43217 194: ok 43218 194: ok 43219 194: ok 43220 194: ok 43221 194: ok 43222 194: ok 43223 194: ok 43224 194: ok 43225 194: ok 43226 194: ok 43227 194: ok 43228 194: ok 43229 194: ok 43230 194: ok 43231 194: ok 43232 194: ok 43233 194: ok 43234 194: ok 43235 194: ok 43236 194: ok 43237 194: ok 43238 194: ok 43239 194: ok 43240 194: ok 43241 194: ok 43242 194: ok 43243 194: ok 43244 194: ok 43245 194: ok 43246 194: ok 43247 194: ok 43248 194: ok 43249 194: ok 43250 194: ok 43251 194: ok 43252 194: ok 43253 194: ok 43254 194: ok 43255 194: ok 43256 194: ok 43257 194: ok 43258 194: ok 43259 194: ok 43260 194: ok 43261 194: ok 43262 194: ok 43263 194: ok 43264 194: ok 43265 194: ok 43266 194: ok 43267 194: ok 43268 194: ok 43269 194: ok 43270 194: ok 43271 194: ok 43272 194: ok 43273 194: ok 43274 194: ok 43275 194: ok 43276 194: ok 43277 194: ok 43278 194: ok 43279 194: ok 43280 194: ok 43281 194: ok 43282 194: ok 43283 194: ok 43284 194: ok 43285 194: ok 43286 194: ok 43287 194: ok 43288 194: ok 43289 194: ok 43290 194: ok 43291 194: ok 43292 194: ok 43293 194: ok 43294 194: ok 43295 194: ok 43296 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ok 43582 194: ok 43583 194: ok 43584 194: ok 43585 194: ok 43586 194: ok 43587 194: ok 43588 194: ok 43589 194: ok 43590 194: ok 43591 194: ok 43592 194: ok 43593 194: ok 43594 194: ok 43595 194: ok 43596 194: ok 43597 194: ok 43598 194: ok 43599 194: ok 43600 194: ok 43601 194: ok 43602 194: ok 43603 194: ok 43604 194: ok 43605 194: ok 43606 194: ok 43607 194: ok 43608 194: ok 43609 194: ok 43610 194: ok 43611 194: ok 43612 194: ok 43613 194: ok 43614 194: ok 43615 194: ok 43616 194: ok 43617 194: ok 43618 194: ok 43619 194: ok 43620 194: ok 43621 194: ok 43622 194: ok 43623 194: ok 43624 194: ok 43625 194: ok 43626 194: ok 43627 194: ok 43628 194: ok 43629 194: ok 43630 194: ok 43631 194: ok 43632 194: ok 43633 194: ok 43634 194: ok 43635 194: ok 43636 194: ok 43637 194: ok 43638 194: ok 43639 194: ok 43640 194: ok 43641 194: ok 43642 194: ok 43643 194: ok 43644 194: ok 43645 194: ok 43646 194: ok 43647 194: ok 43648 194: ok 43649 194: ok 43650 194: ok 43651 194: ok 43652 194: ok 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ok 43796 194: ok 43797 194: ok 43798 194: ok 43799 194: ok 43800 194: ok 43801 194: ok 43802 194: ok 43803 194: ok 43804 194: ok 43805 194: ok 43806 194: ok 43807 194: ok 43808 194: ok 43809 194: ok 43810 194: ok 43811 194: ok 43812 194: ok 43813 194: ok 43814 194: ok 43815 194: ok 43816 194: ok 43817 194: ok 43818 194: ok 43819 194: ok 43820 194: ok 43821 194: ok 43822 194: ok 43823 194: ok 43824 194: ok 43825 194: ok 43826 194: ok 43827 194: ok 43828 194: ok 43829 194: ok 43830 194: ok 43831 194: ok 43832 194: ok 43833 194: ok 43834 194: ok 43835 194: ok 43836 194: ok 43837 194: ok 43838 194: ok 43839 194: ok 43840 194: ok 43841 194: ok 43842 194: ok 43843 194: ok 43844 194: ok 43845 194: ok 43846 194: ok 43847 194: ok 43848 194: ok 43849 194: ok 43850 194: ok 43851 194: ok 43852 194: ok 43853 194: ok 43854 194: ok 43855 194: ok 43856 194: ok 43857 194: ok 43858 194: ok 43859 194: ok 43860 194: ok 43861 194: ok 43862 194: ok 43863 194: ok 43864 194: ok 43865 194: ok 43866 194: ok 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194: ok 43939 194: ok 43940 194: ok 43941 194: ok 43942 194: ok 43943 194: ok 43944 194: ok 43945 194: ok 43946 194: ok 43947 194: ok 43948 194: ok 43949 194: ok 43950 194: ok 43951 194: ok 43952 194: ok 43953 194: ok 43954 194: ok 43955 194: ok 43956 194: ok 43957 194: ok 43958 194: ok 43959 194: ok 43960 194: ok 43961 194: ok 43962 194: ok 43963 194: ok 43964 194: ok 43965 194: ok 43966 194: ok 43967 194: ok 43968 194: ok 43969 194: ok 43970 194: ok 43971 194: ok 43972 194: ok 43973 194: ok 43974 194: ok 43975 194: ok 43976 194: ok 43977 194: ok 43978 194: ok 43979 194: ok 43980 194: ok 43981 194: ok 43982 194: ok 43983 194: ok 43984 194: ok 43985 194: ok 43986 194: ok 43987 194: ok 43988 194: ok 43989 194: ok 43990 194: ok 43991 194: ok 43992 194: ok 43993 194: ok 43994 194: ok 43995 194: ok 43996 194: ok 43997 194: ok 43998 194: ok 43999 194: ok 44000 194: ok 44001 194: ok 44002 194: ok 44003 194: ok 44004 194: ok 44005 194: ok 44006 194: ok 44007 194: ok 44008 194: ok 44009 194: ok 44010 194: ok 44011 194: ok 44012 194: ok 44013 194: ok 44014 194: ok 44015 194: ok 44016 194: ok 44017 194: ok 44018 194: ok 44019 194: ok 44020 194: ok 44021 194: ok 44022 194: ok 44023 194: ok 44024 194: ok 44025 194: ok 44026 194: ok 44027 194: ok 44028 194: ok 44029 194: ok 44030 194: ok 44031 194: ok 44032 194: ok 44033 194: ok 44034 194: ok 44035 194: ok 44036 194: ok 44037 194: ok 44038 194: ok 44039 194: ok 44040 194: ok 44041 194: ok 44042 194: ok 44043 194: ok 44044 194: ok 44045 194: ok 44046 194: ok 44047 194: ok 44048 194: ok 44049 194: ok 44050 194: ok 44051 194: ok 44052 194: ok 44053 194: ok 44054 194: ok 44055 194: ok 44056 194: ok 44057 194: ok 44058 194: ok 44059 194: ok 44060 194: ok 44061 194: ok 44062 194: ok 44063 194: ok 44064 194: ok 44065 194: ok 44066 194: ok 44067 194: ok 44068 194: ok 44069 194: ok 44070 194: ok 44071 194: ok 44072 194: ok 44073 194: ok 44074 194: ok 44075 194: ok 44076 194: ok 44077 194: ok 44078 194: ok 44079 194: ok 44080 194: ok 44081 194: ok 44082 194: ok 44083 194: ok 44084 194: ok 44085 194: ok 44086 194: ok 44087 194: ok 44088 194: ok 44089 194: ok 44090 194: ok 44091 194: ok 44092 194: ok 44093 194: ok 44094 194: ok 44095 194: ok 44096 194: ok 44097 194: ok 44098 194: ok 44099 194: ok 44100 194: ok 44101 194: ok 44102 194: ok 44103 194: ok 44104 194: ok 44105 194: ok 44106 194: ok 44107 194: ok 44108 194: ok 44109 194: ok 44110 194: ok 44111 194: ok 44112 194: ok 44113 194: ok 44114 194: ok 44115 194: ok 44116 194: ok 44117 194: ok 44118 194: ok 44119 194: ok 44120 194: ok 44121 194: ok 44122 194: ok 44123 194: ok 44124 194: ok 44125 194: ok 44126 194: ok 44127 194: ok 44128 194: ok 44129 194: ok 44130 194: ok 44131 194: ok 44132 194: ok 44133 194: ok 44134 194: ok 44135 194: ok 44136 194: ok 44137 194: ok 44138 194: ok 44139 194: ok 44140 194: ok 44141 194: ok 44142 194: ok 44143 194: ok 44144 194: ok 44145 194: ok 44146 194: ok 44147 194: ok 44148 194: ok 44149 194: ok 44150 194: ok 44151 194: ok 44152 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ok 44224 194: ok 44225 194: ok 44226 194: ok 44227 194: ok 44228 194: ok 44229 194: ok 44230 194: ok 44231 194: ok 44232 194: ok 44233 194: ok 44234 194: ok 44235 194: ok 44236 194: ok 44237 194: ok 44238 194: ok 44239 194: ok 44240 194: ok 44241 194: ok 44242 194: ok 44243 194: ok 44244 194: ok 44245 194: ok 44246 194: ok 44247 194: ok 44248 194: ok 44249 194: ok 44250 194: ok 44251 194: ok 44252 194: ok 44253 194: ok 44254 194: ok 44255 194: ok 44256 194: ok 44257 194: ok 44258 194: ok 44259 194: ok 44260 194: ok 44261 194: ok 44262 194: ok 44263 194: ok 44264 194: ok 44265 194: ok 44266 194: ok 44267 194: ok 44268 194: ok 44269 194: ok 44270 194: ok 44271 194: ok 44272 194: ok 44273 194: ok 44274 194: ok 44275 194: ok 44276 194: ok 44277 194: ok 44278 194: ok 44279 194: ok 44280 194: ok 44281 194: ok 44282 194: ok 44283 194: ok 44284 194: ok 44285 194: ok 44286 194: ok 44287 194: ok 44288 194: ok 44289 194: ok 44290 194: ok 44291 194: ok 44292 194: ok 44293 194: ok 44294 194: ok 44295 194: ok 44296 194: ok 44297 194: ok 44298 194: ok 44299 194: ok 44300 194: ok 44301 194: ok 44302 194: ok 44303 194: ok 44304 194: ok 44305 194: ok 44306 194: ok 44307 194: ok 44308 194: ok 44309 194: ok 44310 194: ok 44311 194: ok 44312 194: ok 44313 194: ok 44314 194: ok 44315 194: ok 44316 194: ok 44317 194: ok 44318 194: ok 44319 194: ok 44320 194: ok 44321 194: ok 44322 194: ok 44323 194: ok 44324 194: ok 44325 194: ok 44326 194: ok 44327 194: ok 44328 194: ok 44329 194: ok 44330 194: ok 44331 194: ok 44332 194: ok 44333 194: ok 44334 194: ok 44335 194: ok 44336 194: ok 44337 194: ok 44338 194: ok 44339 194: ok 44340 194: ok 44341 194: ok 44342 194: ok 44343 194: ok 44344 194: ok 44345 194: ok 44346 194: ok 44347 194: ok 44348 194: ok 44349 194: ok 44350 194: ok 44351 194: ok 44352 194: ok 44353 194: ok 44354 194: ok 44355 194: ok 44356 194: ok 44357 194: ok 44358 194: ok 44359 194: ok 44360 194: ok 44361 194: ok 44362 194: ok 44363 194: ok 44364 194: ok 44365 194: ok 44366 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ok 44438 194: ok 44439 194: ok 44440 194: ok 44441 194: ok 44442 194: ok 44443 194: ok 44444 194: ok 44445 194: ok 44446 194: ok 44447 194: ok 44448 194: ok 44449 194: ok 44450 194: ok 44451 194: ok 44452 194: ok 44453 194: ok 44454 194: ok 44455 194: ok 44456 194: ok 44457 194: ok 44458 194: ok 44459 194: ok 44460 194: ok 44461 194: ok 44462 194: ok 44463 194: ok 44464 194: ok 44465 194: ok 44466 194: ok 44467 194: ok 44468 194: ok 44469 194: ok 44470 194: ok 44471 194: ok 44472 194: ok 44473 194: ok 44474 194: ok 44475 194: ok 44476 194: ok 44477 194: ok 44478 194: ok 44479 194: ok 44480 194: ok 44481 194: ok 44482 194: ok 44483 194: ok 44484 194: ok 44485 194: ok 44486 194: ok 44487 194: ok 44488 194: ok 44489 194: ok 44490 194: ok 44491 194: ok 44492 194: ok 44493 194: ok 44494 194: ok 44495 194: ok 44496 194: ok 44497 194: ok 44498 194: ok 44499 194: ok 44500 194: ok 44501 194: ok 44502 194: ok 44503 194: ok 44504 194: ok 44505 194: ok 44506 194: ok 44507 194: ok 44508 194: ok 44509 194: ok 44510 194: ok 44511 194: ok 44512 194: ok 44513 194: ok 44514 194: ok 44515 194: ok 44516 194: ok 44517 194: ok 44518 194: ok 44519 194: ok 44520 194: ok 44521 194: ok 44522 194: ok 44523 194: ok 44524 194: ok 44525 194: ok 44526 194: ok 44527 194: ok 44528 194: ok 44529 194: ok 44530 194: ok 44531 194: ok 44532 194: ok 44533 194: ok 44534 194: ok 44535 194: ok 44536 194: ok 44537 194: ok 44538 194: ok 44539 194: ok 44540 194: ok 44541 194: ok 44542 194: ok 44543 194: ok 44544 194: ok 44545 194: ok 44546 194: ok 44547 194: ok 44548 194: ok 44549 194: ok 44550 194: ok 44551 194: ok 44552 194: ok 44553 194: ok 44554 194: ok 44555 194: ok 44556 194: ok 44557 194: ok 44558 194: ok 44559 194: ok 44560 194: ok 44561 194: ok 44562 194: ok 44563 194: ok 44564 194: ok 44565 194: ok 44566 194: ok 44567 194: ok 44568 194: ok 44569 194: ok 44570 194: ok 44571 194: ok 44572 194: ok 44573 194: ok 44574 194: ok 44575 194: ok 44576 194: ok 44577 194: ok 44578 194: ok 44579 194: ok 44580 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ok 44866 194: ok 44867 194: ok 44868 194: ok 44869 194: ok 44870 194: ok 44871 194: ok 44872 194: ok 44873 194: ok 44874 194: ok 44875 194: ok 44876 194: ok 44877 194: ok 44878 194: ok 44879 194: ok 44880 194: ok 44881 194: ok 44882 194: ok 44883 194: ok 44884 194: ok 44885 194: ok 44886 194: ok 44887 194: ok 44888 194: ok 44889 194: ok 44890 194: ok 44891 194: ok 44892 194: ok 44893 194: ok 44894 194: ok 44895 194: ok 44896 194: ok 44897 194: ok 44898 194: ok 44899 194: ok 44900 194: ok 44901 194: ok 44902 194: ok 44903 194: ok 44904 194: ok 44905 194: ok 44906 194: ok 44907 194: ok 44908 194: ok 44909 194: ok 44910 194: ok 44911 194: ok 44912 194: ok 44913 194: ok 44914 194: ok 44915 194: ok 44916 194: ok 44917 194: ok 44918 194: ok 44919 194: ok 44920 194: ok 44921 194: ok 44922 194: ok 44923 194: ok 44924 194: ok 44925 194: ok 44926 194: ok 44927 194: ok 44928 194: ok 44929 194: ok 44930 194: ok 44931 194: ok 44932 194: ok 44933 194: ok 44934 194: ok 44935 194: ok 44936 194: ok 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45579 194: ok 45580 194: ok 45581 194: ok 45582 194: ok 45583 194: ok 45584 194: ok 45585 194: ok 45586 194: ok 45587 194: ok 45588 194: ok 45589 194: ok 45590 194: ok 45591 194: ok 45592 194: ok 45593 194: ok 45594 194: ok 45595 194: ok 45596 194: ok 45597 194: ok 45598 194: ok 45599 194: ok 45600 194: ok 45601 194: ok 45602 194: ok 45603 194: ok 45604 194: ok 45605 194: ok 45606 194: ok 45607 194: ok 45608 194: ok 45609 194: ok 45610 194: ok 45611 194: ok 45612 194: ok 45613 194: ok 45614 194: ok 45615 194: ok 45616 194: ok 45617 194: ok 45618 194: ok 45619 194: ok 45620 194: ok 45621 194: ok 45622 194: ok 45623 194: ok 45624 194: ok 45625 194: ok 45626 194: ok 45627 194: ok 45628 194: ok 45629 194: ok 45630 194: ok 45631 194: ok 45632 194: ok 45633 194: ok 45634 194: ok 45635 194: ok 45636 194: ok 45637 194: ok 45638 194: ok 45639 194: ok 45640 194: ok 45641 194: ok 45642 194: ok 45643 194: ok 45644 194: ok 45645 194: ok 45646 194: ok 45647 194: ok 45648 194: ok 45649 194: ok 45650 194: ok 45651 194: ok 45652 194: ok 45653 194: ok 45654 194: ok 45655 194: ok 45656 194: ok 45657 194: ok 45658 194: ok 45659 194: ok 45660 194: ok 45661 194: ok 45662 194: ok 45663 194: ok 45664 194: ok 45665 194: ok 45666 194: ok 45667 194: ok 45668 194: ok 45669 194: ok 45670 194: ok 45671 194: ok 45672 194: ok 45673 194: ok 45674 194: ok 45675 194: ok 45676 194: ok 45677 194: ok 45678 194: ok 45679 194: ok 45680 194: ok 45681 194: ok 45682 194: ok 45683 194: ok 45684 194: ok 45685 194: ok 45686 194: ok 45687 194: ok 45688 194: ok 45689 194: ok 45690 194: ok 45691 194: ok 45692 194: ok 45693 194: ok 45694 194: ok 45695 194: ok 45696 194: ok 45697 194: ok 45698 194: ok 45699 194: ok 45700 194: ok 45701 194: ok 45702 194: ok 45703 194: ok 45704 194: ok 45705 194: ok 45706 194: ok 45707 194: ok 45708 194: ok 45709 194: ok 45710 194: ok 45711 194: ok 45712 194: ok 45713 194: ok 45714 194: ok 45715 194: ok 45716 194: ok 45717 194: ok 45718 194: ok 45719 194: ok 45720 194: ok 45721 194: ok 45722 194: ok 45723 194: ok 45724 194: ok 45725 194: ok 45726 194: ok 45727 194: ok 45728 194: ok 45729 194: ok 45730 194: ok 45731 194: ok 45732 194: ok 45733 194: ok 45734 194: ok 45735 194: ok 45736 194: ok 45737 194: ok 45738 194: ok 45739 194: ok 45740 194: ok 45741 194: ok 45742 194: ok 45743 194: ok 45744 194: ok 45745 194: ok 45746 194: ok 45747 194: ok 45748 194: ok 45749 194: ok 45750 194: ok 45751 194: ok 45752 194: ok 45753 194: ok 45754 194: ok 45755 194: ok 45756 194: ok 45757 194: ok 45758 194: ok 45759 194: ok 45760 194: ok 45761 194: ok 45762 194: ok 45763 194: ok 45764 194: ok 45765 194: ok 45766 194: ok 45767 194: ok 45768 194: ok 45769 194: ok 45770 194: ok 45771 194: ok 45772 194: ok 45773 194: ok 45774 194: ok 45775 194: ok 45776 194: ok 45777 194: ok 45778 194: ok 45779 194: ok 45780 194: ok 45781 194: ok 45782 194: ok 45783 194: ok 45784 194: ok 45785 194: ok 45786 194: ok 45787 194: ok 45788 194: ok 45789 194: ok 45790 194: ok 45791 194: ok 45792 194: ok 45793 194: ok 45794 194: ok 45795 194: ok 45796 194: ok 45797 194: ok 45798 194: ok 45799 194: ok 45800 194: ok 45801 194: ok 45802 194: ok 45803 194: ok 45804 194: ok 45805 194: ok 45806 194: ok 45807 194: ok 45808 194: ok 45809 194: ok 45810 194: ok 45811 194: ok 45812 194: ok 45813 194: ok 45814 194: ok 45815 194: ok 45816 194: ok 45817 194: ok 45818 194: ok 45819 194: ok 45820 194: ok 45821 194: ok 45822 194: ok 45823 194: ok 45824 194: ok 45825 194: ok 45826 194: ok 45827 194: ok 45828 194: ok 45829 194: ok 45830 194: ok 45831 194: ok 45832 194: ok 45833 194: ok 45834 194: ok 45835 194: ok 45836 194: ok 45837 194: ok 45838 194: ok 45839 194: ok 45840 194: ok 45841 194: ok 45842 194: ok 45843 194: ok 45844 194: ok 45845 194: ok 45846 194: ok 45847 194: ok 45848 194: ok 45849 194: ok 45850 194: ok 45851 194: ok 45852 194: ok 45853 194: ok 45854 194: ok 45855 194: ok 45856 194: ok 45857 194: ok 45858 194: ok 45859 194: ok 45860 194: ok 45861 194: ok 45862 194: ok 45863 194: ok 45864 194: ok 45865 194: ok 45866 194: ok 45867 194: ok 45868 194: ok 45869 194: ok 45870 194: ok 45871 194: ok 45872 194: ok 45873 194: ok 45874 194: ok 45875 194: ok 45876 194: ok 45877 194: ok 45878 194: ok 45879 194: ok 45880 194: ok 45881 194: ok 45882 194: ok 45883 194: ok 45884 194: ok 45885 194: ok 45886 194: ok 45887 194: ok 45888 194: ok 45889 194: ok 45890 194: ok 45891 194: ok 45892 194: ok 45893 194: ok 45894 194: ok 45895 194: ok 45896 194: ok 45897 194: ok 45898 194: ok 45899 194: ok 45900 194: ok 45901 194: ok 45902 194: ok 45903 194: ok 45904 194: ok 45905 194: ok 45906 194: ok 45907 194: ok 45908 194: ok 45909 194: ok 45910 194: ok 45911 194: ok 45912 194: ok 45913 194: ok 45914 194: ok 45915 194: ok 45916 194: ok 45917 194: ok 45918 194: ok 45919 194: ok 45920 194: ok 45921 194: ok 45922 194: ok 45923 194: ok 45924 194: ok 45925 194: ok 45926 194: ok 45927 194: ok 45928 194: ok 45929 194: ok 45930 194: ok 45931 194: ok 45932 194: ok 45933 194: ok 45934 194: ok 45935 194: ok 45936 194: ok 45937 194: ok 45938 194: ok 45939 194: ok 45940 194: ok 45941 194: ok 45942 194: ok 45943 194: ok 45944 194: ok 45945 194: ok 45946 194: ok 45947 194: ok 45948 194: ok 45949 194: ok 45950 194: ok 45951 194: ok 45952 194: ok 45953 194: ok 45954 194: ok 45955 194: ok 45956 194: ok 45957 194: ok 45958 194: ok 45959 194: ok 45960 194: ok 45961 194: ok 45962 194: ok 45963 194: ok 45964 194: ok 45965 194: ok 45966 194: ok 45967 194: ok 45968 194: ok 45969 194: ok 45970 194: ok 45971 194: ok 45972 194: ok 45973 194: ok 45974 194: ok 45975 194: ok 45976 194: ok 45977 194: ok 45978 194: ok 45979 194: ok 45980 194: ok 45981 194: ok 45982 194: ok 45983 194: ok 45984 194: ok 45985 194: ok 45986 194: ok 45987 194: ok 45988 194: ok 45989 194: ok 45990 194: ok 45991 194: ok 45992 194: ok 45993 194: ok 45994 194: ok 45995 194: ok 45996 194: ok 45997 194: ok 45998 194: ok 45999 194: ok 46000 194: # math: passed testBasics_matrix3x3 194: 1..46000 194: # math: all tests are successful 195: ok 14911 195: ok 14912 195: ok 14913 195: ok 14914 195: ok 14915 195: ok 14916 195: ok 14917 195: ok 14918 195: ok 14919 195: ok 14920 195: ok 14921 195: ok 14922 195: ok 14923 195: ok 14924 195: ok 14925 195: ok 14926 195: ok 14927 195: ok 14928 195: ok 14929 195: ok 14930 195: ok 14931 195: ok 14932 195: ok 14933 195: ok 14934 195: ok 14935 195: ok 14936 195: ok 14937 195: ok 14938 195: ok 14939 195: ok 14940 195: ok 14941 195: ok 14942 195: ok 14943 195: ok 14944 195: ok 14945 195: ok 14946 195: ok 14947 195: ok 14948 195: ok 14949 195: ok 14950 195: ok 14951 195: ok 14952 195: ok 14953 195: ok 14954 195: ok 14955 195: ok 14956 195: ok 14957 195: ok 14958 195: ok 14959 195: ok 14960 195: ok 14961 195: ok 14962 195: ok 14963 195: ok 14964 195: ok 14965 195: ok 14966 195: ok 14967 195: ok 14968 195: ok 14969 195: ok 14970 195: ok 14971 195: ok 14972 195: ok 14973 195: ok 14974 195: ok 14975 195: ok 14976 195: ok 14977 195: ok 14978 195: ok 14979 195: ok 14980 195: ok 14981 195: ok 14982 195: ok 14983 195: ok 14984 195: ok 14985 195: ok 14986 195: ok 14987 195: ok 14988 195: ok 14989 195: ok 14990 195: ok 14991 195: ok 14992 195: ok 14993 195: ok 14994 195: ok 14995 195: ok 14996 195: ok 14997 195: ok 14998 195: ok 14999 195: ok 15000 195: ok 15001 195: ok 15002 195: ok 15003 195: ok 15004 195: ok 15005 195: ok 15006 195: ok 15007 195: ok 15008 195: ok 15009 195: ok 15010 195: ok 15011 195: ok 15012 195: ok 15013 195: ok 15014 195: ok 15015 195: ok 15016 195: ok 15017 195: ok 15018 195: ok 15019 195: ok 15020 195: ok 15021 195: ok 15022 195: ok 15023 195: ok 15024 195: ok 15025 195: ok 15026 195: ok 15027 195: ok 15028 195: ok 15029 195: ok 15030 195: ok 15031 195: ok 15032 195: ok 15033 195: ok 15034 195: ok 15035 195: ok 15036 195: ok 15037 195: ok 15038 195: ok 15039 195: ok 15040 195: ok 15041 195: ok 15042 195: ok 15043 195: ok 15044 195: ok 15045 195: ok 15046 195: ok 15047 195: ok 15048 195: ok 15049 195: ok 15050 195: ok 15051 195: ok 15052 195: ok 15053 195: ok 15054 195: ok 15055 195: ok 15056 195: ok 15057 195: ok 15058 195: ok 15059 195: ok 15060 195: ok 15061 195: ok 15062 195: ok 15063 195: ok 15064 195: ok 15065 195: ok 15066 195: ok 15067 195: ok 15068 195: ok 15069 195: ok 15070 195: ok 15071 195: ok 15072 195: ok 15073 195: ok 15074 195: ok 15075 195: ok 15076 195: ok 15077 195: ok 15078 195: ok 15079 195: ok 15080 195: ok 15081 195: ok 15082 195: ok 15083 195: ok 15084 195: ok 15085 195: ok 15086 195: ok 15087 195: ok 15088 195: ok 15089 195: ok 15090 195: ok 15091 195: ok 15092 195: ok 15093 195: ok 15094 195: ok 15095 195: ok 15096 195: ok 15097 195: ok 15098 195: ok 15099 195: ok 15100 195: ok 15101 195: ok 15102 195: ok 15103 195: ok 15104 195: ok 15105 195: ok 15106 195: ok 15107 195: ok 15108 195: ok 15109 195: ok 15110 195: ok 15111 195: ok 15112 195: ok 15113 195: ok 15114 195: ok 15115 195: ok 15116 195: ok 15117 195: ok 15118 195: ok 15119 195: ok 15120 195: ok 15121 195: ok 15122 195: ok 15123 195: ok 15124 195: ok 15125 195: ok 15126 195: ok 15127 195: ok 15128 195: ok 15129 195: ok 15130 195: ok 15131 195: ok 15132 195: ok 15133 195: ok 15134 195: ok 15135 195: ok 15136 195: ok 15137 195: ok 15138 195: ok 15139 195: ok 15140 195: ok 15141 195: ok 15142 195: ok 15143 195: ok 15144 195: ok 15145 195: ok 15146 195: ok 15147 195: ok 15148 195: ok 15149 195: ok 15150 195: ok 15151 195: ok 15152 195: ok 15153 195: ok 15154 195: ok 15155 195: ok 15156 195: ok 15157 195: ok 15158 195: ok 15159 195: ok 15160 195: ok 15161 195: ok 15162 195: ok 15163 195: ok 15164 195: ok 15165 195: ok 15166 195: ok 15167 195: ok 15168 195: ok 15169 195: ok 15170 195: ok 15171 195: ok 15172 195: ok 15173 195: ok 15174 195: ok 15175 195: ok 15176 195: ok 15177 195: ok 15178 195: ok 15179 195: ok 15180 195: ok 15181 195: ok 15182 195: ok 15183 195: ok 15184 195: ok 15185 195: ok 15186 195: ok 15187 195: ok 15188 195: ok 15189 195: ok 15190 195: ok 15191 195: ok 15192 195: ok 15193 195: ok 15194 195: ok 15195 195: ok 15196 195: ok 15197 195: ok 15198 195: ok 15199 195: ok 15200 195: ok 15201 195: ok 15202 195: ok 15203 195: ok 15204 195: ok 15205 195: ok 15206 195: ok 15207 195: ok 15208 195: ok 15209 195: ok 15210 195: ok 15211 195: ok 15212 195: ok 15213 195: ok 15214 195: ok 15215 195: ok 15216 195: ok 15217 195: ok 15218 195: ok 15219 195: ok 15220 195: ok 15221 195: ok 15222 195: ok 15223 195: ok 15224 195: ok 15225 195: ok 15226 195: ok 15227 195: ok 15228 195: ok 15229 195: ok 15230 195: ok 15231 195: ok 15232 195: ok 15233 195: ok 15234 195: ok 15235 195: ok 15236 195: ok 15237 195: ok 15238 195: ok 15239 195: ok 15240 195: ok 15241 195: ok 15242 195: ok 15243 195: ok 15244 195: ok 15245 195: ok 15246 195: ok 15247 195: ok 15248 195: ok 15249 195: ok 15250 195: ok 15251 195: ok 15252 195: ok 15253 195: ok 15254 195: ok 15255 195: ok 15256 195: ok 15257 195: ok 15258 195: ok 15259 195: ok 15260 195: ok 15261 195: ok 15262 195: ok 15263 195: ok 15264 195: ok 15265 195: ok 15266 195: ok 15267 195: ok 15268 195: ok 15269 195: ok 15270 195: ok 15271 195: ok 15272 195: ok 15273 195: ok 15274 195: ok 15275 195: ok 15276 195: ok 15277 195: ok 15278 195: ok 15279 195: ok 15280 195: ok 15281 195: ok 15282 195: ok 15283 195: ok 15284 195: ok 15285 195: ok 15286 195: ok 15287 195: ok 15288 195: ok 15289 195: ok 15290 195: ok 15291 195: ok 15292 195: ok 15293 195: ok 15294 195: ok 15295 195: ok 15296 195: ok 15297 195: ok 15298 195: ok 15299 195: ok 15300 195: ok 15301 195: ok 15302 195: ok 15303 195: ok 15304 195: ok 15305 195: ok 15306 195: ok 15307 195: ok 15308 195: ok 15309 195: ok 15310 195: ok 15311 195: ok 15312 195: ok 15313 195: ok 15314 195: ok 15315 195: ok 15316 195: ok 15317 195: ok 15318 195: ok 15319 195: ok 15320 195: ok 15321 195: ok 15322 195: ok 15323 195: ok 15324 195: ok 15325 195: ok 15326 195: ok 15327 195: ok 15328 195: ok 15329 195: ok 15330 195: ok 15331 195: ok 15332 195: ok 15333 195: ok 15334 195: ok 15335 195: ok 15336 195: ok 15337 195: ok 15338 195: ok 15339 195: ok 15340 195: ok 15341 195: ok 15342 195: ok 15343 195: ok 15344 195: ok 15345 195: ok 15346 195: ok 15347 195: ok 15348 195: ok 15349 195: ok 15350 195: ok 15351 195: ok 15352 195: ok 15353 195: ok 15354 195: ok 15355 195: ok 15356 195: ok 15357 195: ok 15358 195: ok 15359 195: ok 15360 195: ok 15361 195: ok 15362 195: ok 15363 195: ok 15364 195: ok 15365 195: ok 15366 195: ok 15367 195: ok 15368 195: ok 15369 195: ok 15370 195: ok 15371 195: ok 15372 195: ok 15373 195: ok 15374 195: ok 15375 195: ok 15376 195: ok 15377 195: ok 15378 195: ok 15379 195: ok 15380 195: ok 15381 195: ok 15382 195: ok 15383 195: ok 15384 195: ok 15385 195: ok 15386 195: ok 15387 195: ok 15388 195: ok 15389 195: ok 15390 195: ok 15391 195: ok 15392 195: ok 15393 195: ok 15394 195: ok 15395 195: ok 15396 195: ok 15397 195: ok 15398 195: ok 15399 195: ok 15400 195: ok 15401 195: ok 15402 195: ok 15403 195: ok 15404 195: ok 15405 195: ok 15406 195: ok 15407 195: ok 15408 195: ok 15409 195: ok 15410 195: ok 15411 195: ok 15412 195: ok 15413 195: ok 15414 195: ok 15415 195: ok 15416 195: ok 15417 195: ok 15418 195: ok 15419 195: ok 15420 195: ok 15421 195: ok 15422 195: ok 15423 195: ok 15424 195: ok 15425 195: ok 15426 195: ok 15427 195: ok 15428 195: ok 15429 195: ok 15430 195: ok 15431 195: ok 15432 195: ok 15433 195: ok 15434 195: ok 15435 195: ok 15436 195: ok 15437 195: ok 15438 195: ok 15439 195: ok 15440 195: ok 15441 195: ok 15442 195: ok 15443 195: ok 15444 195: ok 15445 195: ok 15446 195: ok 15447 195: ok 15448 195: ok 15449 195: ok 15450 195: ok 15451 195: ok 15452 195: ok 15453 195: ok 15454 195: ok 15455 195: ok 15456 195: ok 15457 195: ok 15458 195: ok 15459 195: ok 15460 195: ok 15461 195: ok 15462 195: ok 15463 195: ok 15464 195: ok 15465 195: ok 15466 195: ok 15467 195: ok 15468 195: ok 15469 195: ok 15470 195: ok 15471 195: ok 15472 195: ok 15473 195: ok 15474 195: ok 15475 195: ok 15476 195: ok 15477 195: ok 15478 195: ok 15479 195: ok 15480 195: ok 15481 195: ok 15482 195: ok 15483 195: ok 15484 195: ok 15485 195: ok 15486 195: ok 15487 195: ok 15488 195: ok 15489 195: ok 15490 195: ok 15491 195: ok 15492 195: ok 15493 195: ok 15494 195: ok 15495 195: ok 15496 195: ok 15497 195: ok 15498 195: ok 15499 195: ok 15500 195: ok 15501 195: ok 15502 195: ok 15503 195: ok 15504 195: ok 15505 195: ok 15506 195: ok 15507 195: ok 15508 195: ok 15509 195: ok 15510 195: ok 15511 195: ok 15512 195: ok 15513 195: ok 15514 195: ok 15515 195: ok 15516 195: ok 15517 195: ok 15518 195: ok 15519 195: ok 15520 195: ok 15521 195: ok 15522 195: ok 15523 195: ok 15524 195: ok 15525 195: ok 15526 195: ok 15527 195: ok 15528 195: ok 15529 195: ok 15530 195: ok 15531 195: ok 15532 195: ok 15533 195: ok 15534 195: ok 15535 195: ok 15536 195: ok 15537 195: ok 15538 195: ok 15539 195: ok 15540 195: ok 15541 195: ok 15542 195: ok 15543 195: ok 15544 195: ok 15545 195: ok 15546 195: ok 15547 195: ok 15548 195: ok 15549 195: ok 15550 195: ok 15551 195: ok 15552 195: ok 15553 195: ok 15554 195: ok 15555 195: ok 15556 195: ok 15557 195: ok 15558 195: ok 15559 195: ok 15560 195: ok 15561 195: ok 15562 195: ok 15563 195: ok 15564 195: ok 15565 195: ok 15566 195: ok 15567 195: ok 15568 195: ok 15569 195: ok 15570 195: ok 15571 195: ok 15572 195: ok 15573 195: ok 15574 195: ok 15575 195: ok 15576 195: ok 15577 195: ok 15578 195: ok 15579 195: ok 15580 195: ok 15581 195: ok 15582 195: ok 15583 195: ok 15584 195: ok 15585 195: ok 15586 195: ok 15587 195: ok 15588 195: ok 15589 195: ok 15590 195: ok 15591 195: ok 15592 195: ok 15593 195: ok 15594 195: ok 15595 195: ok 15596 195: ok 15597 195: ok 15598 195: ok 15599 195: ok 15600 195: ok 15601 195: ok 15602 195: ok 15603 195: ok 15604 195: ok 15605 195: ok 15606 195: ok 15607 195: ok 15608 195: ok 15609 195: ok 15610 195: ok 15611 195: ok 15612 195: ok 15613 195: ok 15614 195: ok 15615 195: ok 15616 195: ok 15617 195: ok 15618 195: ok 15619 195: ok 15620 195: ok 15621 195: ok 15622 195: ok 15623 195: ok 15624 195: ok 15625 195: ok 15626 195: ok 15627 195: ok 15628 195: ok 15629 195: ok 15630 195: ok 15631 195: ok 15632 195: ok 15633 195: ok 15634 195: ok 15635 195: ok 15636 195: ok 15637 195: ok 15638 195: ok 15639 195: ok 15640 195: ok 15641 195: ok 15642 195: ok 15643 195: ok 15644 195: ok 15645 195: ok 15646 195: ok 15647 195: ok 15648 195: ok 15649 195: ok 15650 195: ok 15651 195: ok 15652 195: ok 15653 195: ok 15654 195: ok 15655 195: ok 15656 195: ok 15657 195: ok 15658 195: ok 15659 195: ok 15660 195: ok 15661 195: ok 15662 195: ok 15663 195: ok 15664 195: ok 15665 195: ok 15666 195: ok 15667 195: ok 15668 195: ok 15669 195: ok 15670 195: ok 15671 195: ok 15672 195: ok 15673 195: ok 15674 195: ok 15675 195: ok 15676 195: ok 15677 195: ok 15678 195: ok 15679 195: ok 15680 195: ok 15681 195: ok 15682 195: ok 15683 195: ok 15684 195: ok 15685 195: ok 15686 195: ok 15687 195: ok 15688 195: ok 15689 195: ok 15690 195: ok 15691 195: ok 15692 195: ok 15693 195: ok 15694 195: ok 15695 195: ok 15696 195: ok 15697 195: ok 15698 195: ok 15699 195: ok 15700 195: ok 15701 195: ok 15702 195: ok 15703 195: ok 15704 195: ok 15705 195: ok 15706 195: ok 15707 195: ok 15708 195: ok 15709 195: ok 15710 195: ok 15711 195: ok 15712 195: ok 15713 195: ok 15714 195: ok 15715 195: ok 15716 195: ok 15717 195: ok 15718 195: ok 15719 195: ok 15720 195: ok 15721 195: ok 15722 195: ok 15723 195: ok 15724 195: ok 15725 195: ok 15726 195: ok 15727 195: ok 15728 195: ok 15729 195: ok 15730 195: ok 15731 195: ok 15732 195: ok 15733 195: ok 15734 195: ok 15735 195: ok 15736 195: ok 15737 195: ok 15738 195: ok 15739 195: ok 15740 195: ok 15741 195: ok 15742 195: ok 15743 195: ok 15744 195: ok 15745 195: ok 15746 195: ok 15747 195: ok 15748 195: ok 15749 195: ok 15750 195: ok 15751 195: ok 15752 195: ok 15753 195: ok 15754 195: ok 15755 195: ok 15756 195: ok 15757 195: ok 15758 195: ok 15759 195: ok 15760 195: ok 15761 195: ok 15762 195: ok 15763 195: ok 15764 195: ok 15765 195: ok 15766 195: ok 15767 195: ok 15768 195: ok 15769 195: ok 15770 195: ok 15771 195: ok 15772 195: ok 15773 195: ok 15774 195: ok 15775 195: ok 15776 195: ok 15777 195: ok 15778 195: ok 15779 195: ok 15780 195: ok 15781 195: ok 15782 195: ok 15783 195: ok 15784 195: ok 15785 195: ok 15786 195: ok 15787 195: ok 15788 195: ok 15789 195: ok 15790 195: ok 15791 195: ok 15792 195: ok 15793 195: ok 15794 195: ok 15795 195: ok 15796 195: ok 15797 195: ok 15798 195: ok 15799 195: ok 15800 195: ok 15801 195: ok 15802 195: ok 15803 195: ok 15804 195: ok 15805 195: ok 15806 195: ok 15807 195: ok 15808 195: ok 15809 195: ok 15810 195: ok 15811 195: ok 15812 195: ok 15813 195: ok 15814 195: ok 15815 195: ok 15816 195: ok 15817 195: ok 15818 195: ok 15819 195: ok 15820 195: ok 15821 195: ok 15822 195: ok 15823 195: ok 15824 195: ok 15825 195: ok 15826 195: ok 15827 195: ok 15828 195: ok 15829 195: ok 15830 195: ok 15831 195: ok 15832 195: ok 15833 195: ok 15834 195: ok 15835 195: ok 15836 195: ok 15837 195: ok 15838 195: ok 15839 195: ok 15840 195: ok 15841 195: ok 15842 195: ok 15843 195: ok 15844 195: ok 15845 195: ok 15846 195: ok 15847 195: ok 15848 195: ok 15849 195: ok 15850 195: ok 15851 195: ok 15852 195: ok 15853 195: ok 15854 195: ok 15855 195: ok 15856 195: ok 15857 195: ok 15858 195: ok 15859 195: ok 15860 195: ok 15861 195: ok 15862 195: ok 15863 195: ok 15864 195: ok 15865 195: ok 15866 195: ok 15867 195: ok 15868 195: ok 15869 195: ok 15870 195: ok 15871 195: ok 15872 195: ok 15873 195: ok 15874 195: ok 15875 195: ok 15876 195: ok 15877 195: ok 15878 195: ok 15879 195: ok 15880 195: ok 15881 195: ok 15882 195: ok 15883 195: ok 15884 195: ok 15885 195: ok 15886 195: ok 15887 195: ok 15888 195: ok 15889 195: ok 15890 195: ok 15891 195: ok 15892 195: ok 15893 195: ok 15894 195: ok 15895 195: ok 15896 195: ok 15897 195: ok 15898 195: ok 15899 195: ok 15900 195: ok 15901 195: ok 15902 195: ok 15903 195: ok 15904 195: ok 15905 195: ok 15906 195: ok 15907 195: ok 15908 195: ok 15909 195: ok 15910 195: ok 15911 195: ok 15912 195: ok 15913 195: ok 15914 195: ok 15915 195: ok 15916 195: ok 15917 195: ok 15918 195: ok 15919 195: ok 15920 195: ok 15921 195: ok 15922 195: ok 15923 195: ok 15924 195: ok 15925 195: ok 15926 195: ok 15927 195: ok 15928 195: ok 15929 195: ok 15930 195: ok 15931 195: ok 15932 195: ok 15933 195: ok 15934 195: ok 15935 195: ok 15936 195: ok 15937 195: ok 15938 195: ok 15939 195: ok 15940 195: ok 15941 195: ok 15942 195: ok 15943 195: ok 15944 195: ok 15945 195: ok 15946 195: ok 15947 195: ok 15948 195: ok 15949 195: ok 15950 195: ok 15951 195: ok 15952 195: ok 15953 195: ok 15954 195: ok 15955 195: ok 15956 195: ok 15957 195: ok 15958 195: ok 15959 195: ok 15960 195: ok 15961 195: ok 15962 195: ok 15963 195: ok 15964 195: ok 15965 195: ok 15966 195: ok 15967 195: ok 15968 195: ok 15969 195: ok 15970 195: ok 15971 195: ok 15972 195: ok 15973 195: ok 15974 195: ok 15975 195: ok 15976 195: ok 15977 195: ok 15978 195: ok 15979 195: ok 15980 195: ok 15981 195: ok 15982 195: ok 15983 195: ok 15984 195: ok 15985 195: ok 15986 195: ok 15987 195: ok 15988 195: ok 15989 195: ok 15990 195: ok 15991 195: ok 15992 195: ok 15993 195: ok 15994 195: ok 15995 195: ok 15996 195: ok 15997 195: ok 15998 195: ok 15999 195: ok 16000 195: ok 16001 195: ok 16002 195: ok 16003 195: ok 16004 195: ok 16005 195: ok 16006 195: ok 16007 195: ok 16008 195: ok 16009 195: ok 16010 195: ok 16011 195: ok 16012 195: ok 16013 195: ok 16014 195: ok 16015 195: ok 16016 195: ok 16017 195: ok 16018 195: ok 16019 195: ok 16020 195: ok 16021 195: ok 16022 195: ok 16023 195: ok 16024 195: ok 16025 195: ok 16026 195: ok 16027 195: ok 16028 195: ok 16029 195: ok 16030 195: ok 16031 195: ok 16032 195: ok 16033 195: ok 16034 195: ok 16035 195: ok 16036 195: ok 16037 195: ok 16038 195: ok 16039 195: ok 16040 195: ok 16041 195: ok 16042 195: ok 16043 195: ok 16044 195: ok 16045 195: ok 16046 195: ok 16047 195: ok 16048 195: ok 16049 195: ok 16050 195: ok 16051 195: ok 16052 195: ok 16053 195: ok 16054 195: ok 16055 195: ok 16056 195: ok 16057 195: ok 16058 195: ok 16059 195: ok 16060 195: ok 16061 195: ok 16062 195: ok 16063 195: ok 16064 195: ok 16065 195: ok 16066 195: ok 16067 195: ok 16068 195: ok 16069 195: ok 16070 195: ok 16071 195: ok 16072 195: ok 16073 195: ok 16074 195: ok 16075 195: ok 16076 195: ok 16077 195: ok 16078 195: ok 16079 195: ok 16080 195: ok 16081 195: ok 16082 195: ok 16083 195: ok 16084 195: ok 16085 195: ok 16086 195: ok 16087 195: ok 16088 195: ok 16089 195: ok 16090 195: ok 16091 195: ok 16092 195: ok 16093 195: ok 16094 195: ok 16095 195: ok 16096 195: ok 16097 195: ok 16098 195: ok 16099 195: ok 16100 195: ok 16101 195: ok 16102 195: ok 16103 195: ok 16104 195: ok 16105 195: ok 16106 195: ok 16107 195: ok 16108 195: ok 16109 195: ok 16110 195: ok 16111 195: ok 16112 195: ok 16113 195: ok 16114 195: ok 16115 195: ok 16116 195: ok 16117 195: ok 16118 195: ok 16119 195: ok 16120 195: ok 16121 195: ok 16122 195: ok 16123 195: ok 16124 195: ok 16125 195: ok 16126 195: ok 16127 195: ok 16128 195: ok 16129 195: ok 16130 195: ok 16131 195: ok 16132 195: ok 16133 195: ok 16134 195: ok 16135 195: ok 16136 195: ok 16137 195: ok 16138 195: ok 16139 195: ok 16140 195: ok 16141 195: ok 16142 195: ok 16143 195: ok 16144 195: ok 16145 195: ok 16146 195: ok 16147 195: ok 16148 195: ok 16149 195: ok 16150 195: ok 16151 195: ok 16152 195: ok 16153 195: ok 16154 195: ok 16155 195: ok 16156 195: ok 16157 195: ok 16158 195: ok 16159 195: ok 16160 195: ok 16161 195: ok 16162 195: ok 16163 195: ok 16164 195: ok 16165 195: ok 16166 195: ok 16167 195: ok 16168 195: ok 16169 195: ok 16170 195: ok 16171 195: ok 16172 195: ok 16173 195: ok 16174 195: ok 16175 195: ok 16176 195: ok 16177 195: ok 16178 195: ok 16179 195: ok 16180 195: ok 16181 195: ok 16182 195: ok 16183 195: ok 16184 195: ok 16185 195: ok 16186 195: ok 16187 195: ok 16188 195: ok 16189 195: ok 16190 195: ok 16191 195: ok 16192 195: ok 16193 195: ok 16194 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ok 16266 195: ok 16267 195: ok 16268 195: ok 16269 195: ok 16270 195: ok 16271 195: ok 16272 195: ok 16273 195: ok 16274 195: ok 16275 195: ok 16276 195: ok 16277 195: ok 16278 195: ok 16279 195: ok 16280 195: ok 16281 195: ok 16282 195: ok 16283 195: ok 16284 195: ok 16285 195: ok 16286 195: ok 16287 195: ok 16288 195: ok 16289 195: ok 16290 195: ok 16291 195: ok 16292 195: ok 16293 195: ok 16294 195: ok 16295 195: ok 16296 195: ok 16297 195: ok 16298 195: ok 16299 195: ok 16300 195: ok 16301 195: ok 16302 195: ok 16303 195: ok 16304 195: ok 16305 195: ok 16306 195: ok 16307 195: ok 16308 195: ok 16309 195: ok 16310 195: ok 16311 195: ok 16312 195: ok 16313 195: ok 16314 195: ok 16315 195: ok 16316 195: ok 16317 195: ok 16318 195: ok 16319 195: ok 16320 195: ok 16321 195: ok 16322 195: ok 16323 195: ok 16324 195: ok 16325 195: ok 16326 195: ok 16327 195: ok 16328 195: ok 16329 195: ok 16330 195: ok 16331 195: ok 16332 195: ok 16333 195: ok 16334 195: ok 16335 195: ok 16336 195: ok 16337 195: ok 16338 195: ok 16339 195: ok 16340 195: ok 16341 195: ok 16342 195: ok 16343 195: ok 16344 195: ok 16345 195: ok 16346 195: ok 16347 195: ok 16348 195: ok 16349 195: ok 16350 195: ok 16351 195: ok 16352 195: ok 16353 195: ok 16354 195: ok 16355 195: ok 16356 195: ok 16357 195: ok 16358 195: ok 16359 195: ok 16360 195: ok 16361 195: ok 16362 195: ok 16363 195: ok 16364 195: ok 16365 195: ok 16366 195: ok 16367 195: ok 16368 195: ok 16369 195: ok 16370 195: ok 16371 195: ok 16372 195: ok 16373 195: ok 16374 195: ok 16375 195: ok 16376 195: ok 16377 195: ok 16378 195: ok 16379 195: ok 16380 195: ok 16381 195: ok 16382 195: ok 16383 195: ok 16384 195: ok 16385 195: ok 16386 195: ok 16387 195: ok 16388 195: ok 16389 195: ok 16390 195: ok 16391 195: ok 16392 195: ok 16393 195: ok 16394 195: ok 16395 195: ok 16396 195: ok 16397 195: ok 16398 195: ok 16399 195: ok 16400 195: ok 16401 195: ok 16402 195: ok 16403 195: ok 16404 195: ok 16405 195: ok 16406 195: ok 16407 195: ok 16408 195: ok 16409 195: ok 16410 195: ok 16411 195: ok 16412 195: ok 16413 195: ok 16414 195: ok 16415 195: ok 16416 195: ok 16417 195: ok 16418 195: ok 16419 195: ok 16420 195: ok 16421 195: ok 16422 195: ok 16423 195: ok 16424 195: ok 16425 195: ok 16426 195: ok 16427 195: ok 16428 195: ok 16429 195: ok 16430 195: ok 16431 195: ok 16432 195: ok 16433 195: ok 16434 195: ok 16435 195: ok 16436 195: ok 16437 195: ok 16438 195: ok 16439 195: ok 16440 195: ok 16441 195: ok 16442 195: ok 16443 195: ok 16444 195: ok 16445 195: ok 16446 195: ok 16447 195: ok 16448 195: ok 16449 195: ok 16450 195: ok 16451 195: ok 16452 195: ok 16453 195: ok 16454 195: ok 16455 195: ok 16456 195: ok 16457 195: ok 16458 195: ok 16459 195: ok 16460 195: ok 16461 195: ok 16462 195: ok 16463 195: ok 16464 195: ok 16465 195: ok 16466 195: ok 16467 195: ok 16468 195: ok 16469 195: ok 16470 195: ok 16471 195: ok 16472 195: ok 16473 195: ok 16474 195: ok 16475 195: ok 16476 195: ok 16477 195: ok 16478 195: ok 16479 195: ok 16480 195: ok 16481 195: ok 16482 195: ok 16483 195: ok 16484 195: ok 16485 195: ok 16486 195: ok 16487 195: ok 16488 195: ok 16489 195: ok 16490 195: ok 16491 195: ok 16492 195: ok 16493 195: ok 16494 195: ok 16495 195: ok 16496 195: ok 16497 195: ok 16498 195: ok 16499 195: ok 16500 195: ok 16501 195: ok 16502 195: ok 16503 195: ok 16504 195: ok 16505 195: ok 16506 195: ok 16507 195: ok 16508 195: ok 16509 195: ok 16510 195: ok 16511 195: ok 16512 195: ok 16513 195: ok 16514 195: ok 16515 195: ok 16516 195: ok 16517 195: ok 16518 195: ok 16519 195: ok 16520 195: ok 16521 195: ok 16522 195: ok 16523 195: ok 16524 195: ok 16525 195: ok 16526 195: ok 16527 195: ok 16528 195: ok 16529 195: ok 16530 195: ok 16531 195: ok 16532 195: ok 16533 195: ok 16534 195: ok 16535 195: ok 16536 195: ok 16537 195: ok 16538 195: ok 16539 195: ok 16540 195: ok 16541 195: ok 16542 195: ok 16543 195: ok 16544 195: ok 16545 195: ok 16546 195: ok 16547 195: ok 16548 195: ok 16549 195: ok 16550 195: ok 16551 195: ok 16552 195: ok 16553 195: ok 16554 195: ok 16555 195: ok 16556 195: ok 16557 195: ok 16558 195: ok 16559 195: ok 16560 195: ok 16561 195: ok 16562 195: ok 16563 195: ok 16564 195: ok 16565 195: ok 16566 195: ok 16567 195: ok 16568 195: ok 16569 195: ok 16570 195: ok 16571 195: ok 16572 195: ok 16573 195: ok 16574 195: ok 16575 195: ok 16576 195: ok 16577 195: ok 16578 195: ok 16579 195: ok 16580 195: ok 16581 195: ok 16582 195: ok 16583 195: ok 16584 195: ok 16585 195: ok 16586 195: ok 16587 195: ok 16588 195: ok 16589 195: ok 16590 195: ok 16591 195: ok 16592 195: ok 16593 195: ok 16594 195: ok 16595 195: ok 16596 195: ok 16597 195: ok 16598 195: ok 16599 195: ok 16600 195: ok 16601 195: ok 16602 195: ok 16603 195: ok 16604 195: ok 16605 195: ok 16606 195: ok 16607 195: ok 16608 195: ok 16609 195: ok 16610 195: ok 16611 195: ok 16612 195: ok 16613 195: ok 16614 195: ok 16615 195: ok 16616 195: ok 16617 195: ok 16618 195: ok 16619 195: ok 16620 195: ok 16621 195: ok 16622 195: ok 16623 195: ok 16624 195: ok 16625 195: ok 16626 195: ok 16627 195: ok 16628 195: ok 16629 195: ok 16630 195: ok 16631 195: ok 16632 195: ok 16633 195: ok 16634 195: ok 16635 195: ok 16636 195: ok 16637 195: ok 16638 195: ok 16639 195: ok 16640 195: ok 16641 195: ok 16642 195: ok 16643 195: ok 16644 195: ok 16645 195: ok 16646 195: ok 16647 195: ok 16648 195: ok 16649 195: ok 16650 195: ok 16651 195: ok 16652 195: ok 16653 195: ok 16654 195: ok 16655 195: ok 16656 195: ok 16657 195: ok 16658 195: ok 16659 195: ok 16660 195: ok 16661 195: ok 16662 195: ok 16663 195: ok 16664 195: ok 16665 195: ok 16666 195: ok 16667 195: ok 16668 195: ok 16669 195: ok 16670 195: ok 16671 195: ok 16672 195: ok 16673 195: ok 16674 195: ok 16675 195: ok 16676 195: ok 16677 195: ok 16678 195: ok 16679 195: ok 16680 195: ok 16681 195: ok 16682 195: ok 16683 195: ok 16684 195: ok 16685 195: ok 16686 195: ok 16687 195: ok 16688 195: ok 16689 195: ok 16690 195: ok 16691 195: ok 16692 195: ok 16693 195: ok 16694 195: ok 16695 195: ok 16696 195: ok 16697 195: ok 16698 195: ok 16699 195: ok 16700 195: ok 16701 195: ok 16702 195: ok 16703 195: ok 16704 195: ok 16705 195: ok 16706 195: ok 16707 195: ok 16708 195: ok 16709 195: ok 16710 195: ok 16711 195: ok 16712 195: ok 16713 195: ok 16714 195: ok 16715 195: ok 16716 195: ok 16717 195: ok 16718 195: ok 16719 195: ok 16720 195: ok 16721 195: ok 16722 195: ok 16723 195: ok 16724 195: ok 16725 195: ok 16726 195: ok 16727 195: ok 16728 195: ok 16729 195: ok 16730 195: ok 16731 195: ok 16732 195: ok 16733 195: ok 16734 195: ok 16735 195: ok 16736 195: ok 16737 195: ok 16738 195: ok 16739 195: ok 16740 195: ok 16741 195: ok 16742 195: ok 16743 195: ok 16744 195: ok 16745 195: ok 16746 195: ok 16747 195: ok 16748 195: ok 16749 195: ok 16750 195: ok 16751 195: ok 16752 195: ok 16753 195: ok 16754 195: ok 16755 195: ok 16756 195: ok 16757 195: ok 16758 195: ok 16759 195: ok 16760 195: ok 16761 195: ok 16762 195: ok 16763 195: ok 16764 195: ok 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ok 16908 195: ok 16909 195: ok 16910 195: ok 16911 195: ok 16912 195: ok 16913 195: ok 16914 195: ok 16915 195: ok 16916 195: ok 16917 195: ok 16918 195: ok 16919 195: ok 16920 195: ok 16921 195: ok 16922 195: ok 16923 195: ok 16924 195: ok 16925 195: ok 16926 195: ok 16927 195: ok 16928 195: ok 16929 195: ok 16930 195: ok 16931 195: ok 16932 195: ok 16933 195: ok 16934 195: ok 16935 195: ok 16936 195: ok 16937 195: ok 16938 195: ok 16939 195: ok 16940 195: ok 16941 195: ok 16942 195: ok 16943 195: ok 16944 195: ok 16945 195: ok 16946 195: ok 16947 195: ok 16948 195: ok 16949 195: ok 16950 195: ok 16951 195: ok 16952 195: ok 16953 195: ok 16954 195: ok 16955 195: ok 16956 195: ok 16957 195: ok 16958 195: ok 16959 195: ok 16960 195: ok 16961 195: ok 16962 195: ok 16963 195: ok 16964 195: ok 16965 195: ok 16966 195: ok 16967 195: ok 16968 195: ok 16969 195: ok 16970 195: ok 16971 195: ok 16972 195: ok 16973 195: ok 16974 195: ok 16975 195: ok 16976 195: ok 16977 195: ok 16978 195: ok 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ok 17122 195: ok 17123 195: ok 17124 195: ok 17125 195: ok 17126 195: ok 17127 195: ok 17128 195: ok 17129 195: ok 17130 195: ok 17131 195: ok 17132 195: ok 17133 195: ok 17134 195: ok 17135 195: ok 17136 195: ok 17137 195: ok 17138 195: ok 17139 195: ok 17140 195: ok 17141 195: ok 17142 195: ok 17143 195: ok 17144 195: ok 17145 195: ok 17146 195: ok 17147 195: ok 17148 195: ok 17149 195: ok 17150 195: ok 17151 195: ok 17152 195: ok 17153 195: ok 17154 195: ok 17155 195: ok 17156 195: ok 17157 195: ok 17158 195: ok 17159 195: ok 17160 195: ok 17161 195: ok 17162 195: ok 17163 195: ok 17164 195: ok 17165 195: ok 17166 195: ok 17167 195: ok 17168 195: ok 17169 195: ok 17170 195: ok 17171 195: ok 17172 195: ok 17173 195: ok 17174 195: ok 17175 195: ok 17176 195: ok 17177 195: ok 17178 195: ok 17179 195: ok 17180 195: ok 17181 195: ok 17182 195: ok 17183 195: ok 17184 195: ok 17185 195: ok 17186 195: ok 17187 195: ok 17188 195: ok 17189 195: ok 17190 195: ok 17191 195: ok 17192 195: ok 17193 195: ok 17194 195: ok 17195 195: ok 17196 195: ok 17197 195: ok 17198 195: ok 17199 195: ok 17200 195: ok 17201 195: ok 17202 195: ok 17203 195: ok 17204 195: ok 17205 195: ok 17206 195: ok 17207 195: ok 17208 195: ok 17209 195: ok 17210 195: ok 17211 195: ok 17212 195: ok 17213 195: ok 17214 195: ok 17215 195: ok 17216 195: ok 17217 195: ok 17218 195: ok 17219 195: ok 17220 195: ok 17221 195: ok 17222 195: ok 17223 195: ok 17224 195: ok 17225 195: ok 17226 195: ok 17227 195: ok 17228 195: ok 17229 195: ok 17230 195: ok 17231 195: ok 17232 195: ok 17233 195: ok 17234 195: ok 17235 195: ok 17236 195: ok 17237 195: ok 17238 195: ok 17239 195: ok 17240 195: ok 17241 195: ok 17242 195: ok 17243 195: ok 17244 195: ok 17245 195: ok 17246 195: ok 17247 195: ok 17248 195: ok 17249 195: ok 17250 195: ok 17251 195: ok 17252 195: ok 17253 195: ok 17254 195: ok 17255 195: ok 17256 195: ok 17257 195: ok 17258 195: ok 17259 195: ok 17260 195: ok 17261 195: ok 17262 195: ok 17263 195: ok 17264 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ok 17336 195: ok 17337 195: ok 17338 195: ok 17339 195: ok 17340 195: ok 17341 195: ok 17342 195: ok 17343 195: ok 17344 195: ok 17345 195: ok 17346 195: ok 17347 195: ok 17348 195: ok 17349 195: ok 17350 195: ok 17351 195: ok 17352 195: ok 17353 195: ok 17354 195: ok 17355 195: ok 17356 195: ok 17357 195: ok 17358 195: ok 17359 195: ok 17360 195: ok 17361 195: ok 17362 195: ok 17363 195: ok 17364 195: ok 17365 195: ok 17366 195: ok 17367 195: ok 17368 195: ok 17369 195: ok 17370 195: ok 17371 195: ok 17372 195: ok 17373 195: ok 17374 195: ok 17375 195: ok 17376 195: ok 17377 195: ok 17378 195: ok 17379 195: ok 17380 195: ok 17381 195: ok 17382 195: ok 17383 195: ok 17384 195: ok 17385 195: ok 17386 195: ok 17387 195: ok 17388 195: ok 17389 195: ok 17390 195: ok 17391 195: ok 17392 195: ok 17393 195: ok 17394 195: ok 17395 195: ok 17396 195: ok 17397 195: ok 17398 195: ok 17399 195: ok 17400 195: ok 17401 195: ok 17402 195: ok 17403 195: ok 17404 195: ok 17405 195: ok 17406 195: ok 17407 195: ok 17408 195: ok 17409 195: ok 17410 195: ok 17411 195: ok 17412 195: ok 17413 195: ok 17414 195: ok 17415 195: ok 17416 195: ok 17417 195: ok 17418 195: ok 17419 195: ok 17420 195: ok 17421 195: ok 17422 195: ok 17423 195: ok 17424 195: ok 17425 195: ok 17426 195: ok 17427 195: ok 17428 195: ok 17429 195: ok 17430 195: ok 17431 195: ok 17432 195: ok 17433 195: ok 17434 195: ok 17435 195: ok 17436 195: ok 17437 195: ok 17438 195: ok 17439 195: ok 17440 195: ok 17441 195: ok 17442 195: ok 17443 195: ok 17444 195: ok 17445 195: ok 17446 195: ok 17447 195: ok 17448 195: ok 17449 195: ok 17450 195: ok 17451 195: ok 17452 195: ok 17453 195: ok 17454 195: ok 17455 195: ok 17456 195: ok 17457 195: ok 17458 195: ok 17459 195: ok 17460 195: ok 17461 195: ok 17462 195: ok 17463 195: ok 17464 195: ok 17465 195: ok 17466 195: ok 17467 195: ok 17468 195: ok 17469 195: ok 17470 195: ok 17471 195: ok 17472 195: ok 17473 195: ok 17474 195: ok 17475 195: ok 17476 195: ok 17477 195: ok 17478 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ok 17550 195: ok 17551 195: ok 17552 195: ok 17553 195: ok 17554 195: ok 17555 195: ok 17556 195: ok 17557 195: ok 17558 195: ok 17559 195: ok 17560 195: ok 17561 195: ok 17562 195: ok 17563 195: ok 17564 195: ok 17565 195: ok 17566 195: ok 17567 195: ok 17568 195: ok 17569 195: ok 17570 195: ok 17571 195: ok 17572 195: ok 17573 195: ok 17574 195: ok 17575 195: ok 17576 195: ok 17577 195: ok 17578 195: ok 17579 195: ok 17580 195: ok 17581 195: ok 17582 195: ok 17583 195: ok 17584 195: ok 17585 195: ok 17586 195: ok 17587 195: ok 17588 195: ok 17589 195: ok 17590 195: ok 17591 195: ok 17592 195: ok 17593 195: ok 17594 195: ok 17595 195: ok 17596 195: ok 17597 195: ok 17598 195: ok 17599 195: ok 17600 195: ok 17601 195: ok 17602 195: ok 17603 195: ok 17604 195: ok 17605 195: ok 17606 195: ok 17607 195: ok 17608 195: ok 17609 195: ok 17610 195: ok 17611 195: ok 17612 195: ok 17613 195: ok 17614 195: ok 17615 195: ok 17616 195: ok 17617 195: ok 17618 195: ok 17619 195: ok 17620 195: ok 17621 195: ok 17622 195: ok 17623 195: ok 17624 195: ok 17625 195: ok 17626 195: ok 17627 195: ok 17628 195: ok 17629 195: ok 17630 195: ok 17631 195: ok 17632 195: ok 17633 195: ok 17634 195: ok 17635 195: ok 17636 195: ok 17637 195: ok 17638 195: ok 17639 195: ok 17640 195: ok 17641 195: ok 17642 195: ok 17643 195: ok 17644 195: ok 17645 195: ok 17646 195: ok 17647 195: ok 17648 195: ok 17649 195: ok 17650 195: ok 17651 195: ok 17652 195: ok 17653 195: ok 17654 195: ok 17655 195: ok 17656 195: ok 17657 195: ok 17658 195: ok 17659 195: ok 17660 195: ok 17661 195: ok 17662 195: ok 17663 195: ok 17664 195: ok 17665 195: ok 17666 195: ok 17667 195: ok 17668 195: ok 17669 195: ok 17670 195: ok 17671 195: ok 17672 195: ok 17673 195: ok 17674 195: ok 17675 195: ok 17676 195: ok 17677 195: ok 17678 195: ok 17679 195: ok 17680 195: ok 17681 195: ok 17682 195: ok 17683 195: ok 17684 195: ok 17685 195: ok 17686 195: ok 17687 195: ok 17688 195: ok 17689 195: ok 17690 195: ok 17691 195: ok 17692 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ok 17764 195: ok 17765 195: ok 17766 195: ok 17767 195: ok 17768 195: ok 17769 195: ok 17770 195: ok 17771 195: ok 17772 195: ok 17773 195: ok 17774 195: ok 17775 195: ok 17776 195: ok 17777 195: ok 17778 195: ok 17779 195: ok 17780 195: ok 17781 195: ok 17782 195: ok 17783 195: ok 17784 195: ok 17785 195: ok 17786 195: ok 17787 195: ok 17788 195: ok 17789 195: ok 17790 195: ok 17791 195: ok 17792 195: ok 17793 195: ok 17794 195: ok 17795 195: ok 17796 195: ok 17797 195: ok 17798 195: ok 17799 195: ok 17800 195: ok 17801 195: ok 17802 195: ok 17803 195: ok 17804 195: ok 17805 195: ok 17806 195: ok 17807 195: ok 17808 195: ok 17809 195: ok 17810 195: ok 17811 195: ok 17812 195: ok 17813 195: ok 17814 195: ok 17815 195: ok 17816 195: ok 17817 195: ok 17818 195: ok 17819 195: ok 17820 195: ok 17821 195: ok 17822 195: ok 17823 195: ok 17824 195: ok 17825 195: ok 17826 195: ok 17827 195: ok 17828 195: ok 17829 195: ok 17830 195: ok 17831 195: ok 17832 195: ok 17833 195: ok 17834 195: ok 17835 195: ok 17836 195: ok 17837 195: ok 17838 195: ok 17839 195: ok 17840 195: ok 17841 195: ok 17842 195: ok 17843 195: ok 17844 195: ok 17845 195: ok 17846 195: ok 17847 195: ok 17848 195: ok 17849 195: ok 17850 195: ok 17851 195: ok 17852 195: ok 17853 195: ok 17854 195: ok 17855 195: ok 17856 195: ok 17857 195: ok 17858 195: ok 17859 195: ok 17860 195: ok 17861 195: ok 17862 195: ok 17863 195: ok 17864 195: ok 17865 195: ok 17866 195: ok 17867 195: ok 17868 195: ok 17869 195: ok 17870 195: ok 17871 195: ok 17872 195: ok 17873 195: ok 17874 195: ok 17875 195: ok 17876 195: ok 17877 195: ok 17878 195: ok 17879 195: ok 17880 195: ok 17881 195: ok 17882 195: ok 17883 195: ok 17884 195: ok 17885 195: ok 17886 195: ok 17887 195: ok 17888 195: ok 17889 195: ok 17890 195: ok 17891 195: ok 17892 195: ok 17893 195: ok 17894 195: ok 17895 195: ok 17896 195: ok 17897 195: ok 17898 195: ok 17899 195: ok 17900 195: ok 17901 195: ok 17902 195: ok 17903 195: ok 17904 195: ok 17905 195: ok 17906 195: ok 17907 195: ok 17908 195: ok 17909 195: ok 17910 195: ok 17911 195: ok 17912 195: ok 17913 195: ok 17914 195: ok 17915 195: ok 17916 195: ok 17917 195: ok 17918 195: ok 17919 195: ok 17920 195: ok 17921 195: ok 17922 195: ok 17923 195: ok 17924 195: ok 17925 195: ok 17926 195: ok 17927 195: ok 17928 195: ok 17929 195: ok 17930 195: ok 17931 195: ok 17932 195: ok 17933 195: ok 17934 195: ok 17935 195: ok 17936 195: ok 17937 195: ok 17938 195: ok 17939 195: ok 17940 195: ok 17941 195: ok 17942 195: ok 17943 195: ok 17944 195: ok 17945 195: ok 17946 195: ok 17947 195: ok 17948 195: ok 17949 195: ok 17950 195: ok 17951 195: ok 17952 195: ok 17953 195: ok 17954 195: ok 17955 195: ok 17956 195: ok 17957 195: ok 17958 195: ok 17959 195: ok 17960 195: ok 17961 195: ok 17962 195: ok 17963 195: ok 17964 195: ok 17965 195: ok 17966 195: ok 17967 195: ok 17968 195: ok 17969 195: ok 17970 195: ok 17971 195: ok 17972 195: ok 17973 195: ok 17974 195: ok 17975 195: ok 17976 195: ok 17977 195: ok 17978 195: ok 17979 195: ok 17980 195: ok 17981 195: ok 17982 195: ok 17983 195: ok 17984 195: ok 17985 195: ok 17986 195: ok 17987 195: ok 17988 195: ok 17989 195: ok 17990 195: ok 17991 195: ok 17992 195: ok 17993 195: ok 17994 195: ok 17995 195: ok 17996 195: ok 17997 195: ok 17998 195: ok 17999 195: ok 18000 195: ok 18001 195: ok 18002 195: ok 18003 195: ok 18004 195: ok 18005 195: ok 18006 195: ok 18007 195: ok 18008 195: ok 18009 195: ok 18010 195: ok 18011 195: ok 18012 195: ok 18013 195: ok 18014 195: ok 18015 195: ok 18016 195: ok 18017 195: ok 18018 195: ok 18019 195: ok 18020 195: ok 18021 195: ok 18022 195: ok 18023 195: ok 18024 195: ok 18025 195: ok 18026 195: ok 18027 195: ok 18028 195: ok 18029 195: ok 18030 195: ok 18031 195: ok 18032 195: ok 18033 195: ok 18034 195: ok 18035 195: ok 18036 195: ok 18037 195: ok 18038 195: ok 18039 195: ok 18040 195: ok 18041 195: ok 18042 195: ok 18043 195: ok 18044 195: ok 18045 195: ok 18046 195: ok 18047 195: ok 18048 195: ok 18049 195: ok 18050 195: ok 18051 195: ok 18052 195: ok 18053 195: ok 18054 195: ok 18055 195: ok 18056 195: ok 18057 195: ok 18058 195: ok 18059 195: ok 18060 195: ok 18061 195: ok 18062 195: ok 18063 195: ok 18064 195: ok 18065 195: ok 18066 195: ok 18067 195: ok 18068 195: ok 18069 195: ok 18070 195: ok 18071 195: ok 18072 195: ok 18073 195: ok 18074 195: ok 18075 195: ok 18076 195: ok 18077 195: ok 18078 195: ok 18079 195: ok 18080 195: ok 18081 195: ok 18082 195: ok 18083 195: ok 18084 195: ok 18085 195: ok 18086 195: ok 18087 195: ok 18088 195: ok 18089 195: ok 18090 195: ok 18091 195: ok 18092 195: ok 18093 195: ok 18094 195: ok 18095 195: ok 18096 195: ok 18097 195: ok 18098 195: ok 18099 195: ok 18100 195: ok 18101 195: ok 18102 195: ok 18103 195: ok 18104 195: ok 18105 195: ok 18106 195: ok 18107 195: ok 18108 195: ok 18109 195: ok 18110 195: ok 18111 195: ok 18112 195: ok 18113 195: ok 18114 195: ok 18115 195: ok 18116 195: ok 18117 195: ok 18118 195: ok 18119 195: ok 18120 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ok 18192 195: ok 18193 195: ok 18194 195: ok 18195 195: ok 18196 195: ok 18197 195: ok 18198 195: ok 18199 195: ok 18200 195: ok 18201 195: ok 18202 195: ok 18203 195: ok 18204 195: ok 18205 195: ok 18206 195: ok 18207 195: ok 18208 195: ok 18209 195: ok 18210 195: ok 18211 195: ok 18212 195: ok 18213 195: ok 18214 195: ok 18215 195: ok 18216 195: ok 18217 195: ok 18218 195: ok 18219 195: ok 18220 195: ok 18221 195: ok 18222 195: ok 18223 195: ok 18224 195: ok 18225 195: ok 18226 195: ok 18227 195: ok 18228 195: ok 18229 195: ok 18230 195: ok 18231 195: ok 18232 195: ok 18233 195: ok 18234 195: ok 18235 195: ok 18236 195: ok 18237 195: ok 18238 195: ok 18239 195: ok 18240 195: ok 18241 195: ok 18242 195: ok 18243 195: ok 18244 195: ok 18245 195: ok 18246 195: ok 18247 195: ok 18248 195: ok 18249 195: ok 18250 195: ok 18251 195: ok 18252 195: ok 18253 195: ok 18254 195: ok 18255 195: ok 18256 195: ok 18257 195: ok 18258 195: ok 18259 195: ok 18260 195: ok 18261 195: ok 18262 195: ok 18263 195: ok 18264 195: ok 18265 195: ok 18266 195: ok 18267 195: ok 18268 195: ok 18269 195: ok 18270 195: ok 18271 195: ok 18272 195: ok 18273 195: ok 18274 195: ok 18275 195: ok 18276 195: ok 18277 195: ok 18278 195: ok 18279 195: ok 18280 195: ok 18281 195: ok 18282 195: ok 18283 195: ok 18284 195: ok 18285 195: ok 18286 195: ok 18287 195: ok 18288 195: ok 18289 195: ok 18290 195: ok 18291 195: ok 18292 195: ok 18293 195: ok 18294 195: ok 18295 195: ok 18296 195: ok 18297 195: ok 18298 195: ok 18299 195: ok 18300 195: ok 18301 195: ok 18302 195: ok 18303 195: ok 18304 195: ok 18305 195: ok 18306 195: ok 18307 195: ok 18308 195: ok 18309 195: ok 18310 195: ok 18311 195: ok 18312 195: ok 18313 195: ok 18314 195: ok 18315 195: ok 18316 195: ok 18317 195: ok 18318 195: ok 18319 195: ok 18320 195: ok 18321 195: ok 18322 195: ok 18323 195: ok 18324 195: ok 18325 195: ok 18326 195: ok 18327 195: ok 18328 195: ok 18329 195: ok 18330 195: ok 18331 195: ok 18332 195: ok 18333 195: ok 18334 195: ok 18335 195: ok 18336 195: ok 18337 195: ok 18338 195: ok 18339 195: ok 18340 195: ok 18341 195: ok 18342 195: ok 18343 195: ok 18344 195: ok 18345 195: ok 18346 195: ok 18347 195: ok 18348 195: ok 18349 195: ok 18350 195: ok 18351 195: ok 18352 195: ok 18353 195: ok 18354 195: ok 18355 195: ok 18356 195: ok 18357 195: ok 18358 195: ok 18359 195: ok 18360 195: ok 18361 195: ok 18362 195: ok 18363 195: ok 18364 195: ok 18365 195: ok 18366 195: ok 18367 195: ok 18368 195: ok 18369 195: ok 18370 195: ok 18371 195: ok 18372 195: ok 18373 195: ok 18374 195: ok 18375 195: ok 18376 195: ok 18377 195: ok 18378 195: ok 18379 195: ok 18380 195: ok 18381 195: ok 18382 195: ok 18383 195: ok 18384 195: ok 18385 195: ok 18386 195: ok 18387 195: ok 18388 195: ok 18389 195: ok 18390 195: ok 18391 195: ok 18392 195: ok 18393 195: ok 18394 195: ok 18395 195: ok 18396 195: ok 18397 195: ok 18398 195: ok 18399 195: ok 18400 195: ok 18401 195: ok 18402 195: ok 18403 195: ok 18404 195: ok 18405 195: ok 18406 195: ok 18407 195: ok 18408 195: ok 18409 195: ok 18410 195: ok 18411 195: ok 18412 195: ok 18413 195: ok 18414 195: ok 18415 195: ok 18416 195: ok 18417 195: ok 18418 195: ok 18419 195: ok 18420 195: ok 18421 195: ok 18422 195: ok 18423 195: ok 18424 195: ok 18425 195: ok 18426 195: ok 18427 195: ok 18428 195: ok 18429 195: ok 18430 195: ok 18431 195: ok 18432 195: ok 18433 195: ok 18434 195: ok 18435 195: ok 18436 195: ok 18437 195: ok 18438 195: ok 18439 195: ok 18440 195: ok 18441 195: ok 18442 195: ok 18443 195: ok 18444 195: ok 18445 195: ok 18446 195: ok 18447 195: ok 18448 195: ok 18449 195: ok 18450 195: ok 18451 195: ok 18452 195: ok 18453 195: ok 18454 195: ok 18455 195: ok 18456 195: ok 18457 195: ok 18458 195: ok 18459 195: ok 18460 195: ok 18461 195: ok 18462 195: ok 18463 195: ok 18464 195: ok 18465 195: ok 18466 195: ok 18467 195: ok 18468 195: ok 18469 195: ok 18470 195: ok 18471 195: ok 18472 195: ok 18473 195: ok 18474 195: ok 18475 195: ok 18476 195: ok 18477 195: ok 18478 195: ok 18479 195: ok 18480 195: ok 18481 195: ok 18482 195: ok 18483 195: ok 18484 195: ok 18485 195: ok 18486 195: ok 18487 195: ok 18488 195: ok 18489 195: ok 18490 195: ok 18491 195: ok 18492 195: ok 18493 195: ok 18494 195: ok 18495 195: ok 18496 195: ok 18497 195: ok 18498 195: ok 18499 195: ok 18500 195: ok 18501 195: ok 18502 195: ok 18503 195: ok 18504 195: ok 18505 195: ok 18506 195: ok 18507 195: ok 18508 195: ok 18509 195: ok 18510 195: ok 18511 195: ok 18512 195: ok 18513 195: ok 18514 195: ok 18515 195: ok 18516 195: ok 18517 195: ok 18518 195: ok 18519 195: ok 18520 195: ok 18521 195: ok 18522 195: ok 18523 195: ok 18524 195: ok 18525 195: ok 18526 195: ok 18527 195: ok 18528 195: ok 18529 195: ok 18530 195: ok 18531 195: ok 18532 195: ok 18533 195: ok 18534 195: ok 18535 195: ok 18536 195: ok 18537 195: ok 18538 195: ok 18539 195: ok 18540 195: ok 18541 195: ok 18542 195: ok 18543 195: ok 18544 195: ok 18545 195: ok 18546 195: ok 18547 195: ok 18548 195: ok 18549 195: ok 18550 195: ok 18551 195: ok 18552 195: ok 18553 195: ok 18554 195: ok 18555 195: ok 18556 195: ok 18557 195: ok 18558 195: ok 18559 195: ok 18560 195: ok 18561 195: ok 18562 195: ok 18563 195: ok 18564 195: ok 18565 195: ok 18566 195: ok 18567 195: ok 18568 195: ok 18569 195: ok 18570 195: ok 18571 195: ok 18572 195: ok 18573 195: ok 18574 195: ok 18575 195: ok 18576 195: ok 18577 195: ok 18578 195: ok 18579 195: ok 18580 195: ok 18581 195: ok 18582 195: ok 18583 195: ok 18584 195: ok 18585 195: ok 18586 195: ok 18587 195: ok 18588 195: ok 18589 195: ok 18590 195: ok 18591 195: ok 18592 195: ok 18593 195: ok 18594 195: ok 18595 195: ok 18596 195: ok 18597 195: ok 18598 195: ok 18599 195: ok 18600 195: ok 18601 195: ok 18602 195: ok 18603 195: ok 18604 195: ok 18605 195: ok 18606 195: ok 18607 195: ok 18608 195: ok 18609 195: ok 18610 195: ok 18611 195: ok 18612 195: ok 18613 195: ok 18614 195: ok 18615 195: ok 18616 195: ok 18617 195: ok 18618 195: ok 18619 195: ok 18620 195: ok 18621 195: ok 18622 195: ok 18623 195: ok 18624 195: ok 18625 195: ok 18626 195: ok 18627 195: ok 18628 195: ok 18629 195: ok 18630 195: ok 18631 195: ok 18632 195: ok 18633 195: ok 18634 195: ok 18635 195: ok 18636 195: ok 18637 195: ok 18638 195: ok 18639 195: ok 18640 195: ok 18641 195: ok 18642 195: ok 18643 195: ok 18644 195: ok 18645 195: ok 18646 195: ok 18647 195: ok 18648 195: ok 18649 195: ok 18650 195: ok 18651 195: ok 18652 195: ok 18653 195: ok 18654 195: ok 18655 195: ok 18656 195: ok 18657 195: ok 18658 195: ok 18659 195: ok 18660 195: ok 18661 195: ok 18662 195: ok 18663 195: ok 18664 195: ok 18665 195: ok 18666 195: ok 18667 195: ok 18668 195: ok 18669 195: ok 18670 195: ok 18671 195: ok 18672 195: ok 18673 195: ok 18674 195: ok 18675 195: ok 18676 195: ok 18677 195: ok 18678 195: ok 18679 195: ok 18680 195: ok 18681 195: ok 18682 195: ok 18683 195: ok 18684 195: ok 18685 195: ok 18686 195: ok 18687 195: ok 18688 195: ok 18689 195: ok 18690 195: ok 18691 195: ok 18692 195: ok 18693 195: ok 18694 195: ok 18695 195: ok 18696 195: ok 18697 195: ok 18698 195: ok 18699 195: ok 18700 195: ok 18701 195: ok 18702 195: ok 18703 195: ok 18704 195: ok 18705 195: ok 18706 195: ok 18707 195: ok 18708 195: ok 18709 195: ok 18710 195: ok 18711 195: ok 18712 195: ok 18713 195: ok 18714 195: ok 18715 195: ok 18716 195: ok 18717 195: ok 18718 195: ok 18719 195: ok 18720 195: ok 18721 195: ok 18722 195: ok 18723 195: ok 18724 195: ok 18725 195: ok 18726 195: ok 18727 195: ok 18728 195: ok 18729 195: ok 18730 195: ok 18731 195: ok 18732 195: ok 18733 195: ok 18734 195: ok 18735 195: ok 18736 195: ok 18737 195: ok 18738 195: ok 18739 195: ok 18740 195: ok 18741 195: ok 18742 195: ok 18743 195: ok 18744 195: ok 18745 195: ok 18746 195: ok 18747 195: ok 18748 195: ok 18749 195: ok 18750 195: ok 18751 195: ok 18752 195: ok 18753 195: ok 18754 195: ok 18755 195: ok 18756 195: ok 18757 195: ok 18758 195: ok 18759 195: ok 18760 195: ok 18761 195: ok 18762 195: ok 18763 195: ok 18764 195: ok 18765 195: ok 18766 195: ok 18767 195: ok 18768 195: ok 18769 195: ok 18770 195: ok 18771 195: ok 18772 195: ok 18773 195: ok 18774 195: ok 18775 195: ok 18776 195: ok 18777 195: ok 18778 195: ok 18779 195: ok 18780 195: ok 18781 195: ok 18782 195: ok 18783 195: ok 18784 195: ok 18785 195: ok 18786 195: ok 18787 195: ok 18788 195: ok 18789 195: ok 18790 195: ok 18791 195: ok 18792 195: ok 18793 195: ok 18794 195: ok 18795 195: ok 18796 195: ok 18797 195: ok 18798 195: ok 18799 195: ok 18800 195: ok 18801 195: ok 18802 195: ok 18803 195: ok 18804 195: ok 18805 195: ok 18806 195: ok 18807 195: ok 18808 195: ok 18809 195: ok 18810 195: ok 18811 195: ok 18812 195: ok 18813 195: ok 18814 195: ok 18815 195: ok 18816 195: ok 18817 195: ok 18818 195: ok 18819 195: ok 18820 195: ok 18821 195: ok 18822 195: ok 18823 195: ok 18824 195: ok 18825 195: ok 18826 195: ok 18827 195: ok 18828 195: ok 18829 195: ok 18830 195: ok 18831 195: ok 18832 195: ok 18833 195: ok 18834 195: ok 18835 195: ok 18836 195: ok 18837 195: ok 18838 195: ok 18839 195: ok 18840 195: ok 18841 195: ok 18842 195: ok 18843 195: ok 18844 195: ok 18845 195: ok 18846 195: ok 18847 195: ok 18848 195: ok 18849 195: ok 18850 195: ok 18851 195: ok 18852 195: ok 18853 195: ok 18854 195: ok 18855 195: ok 18856 195: ok 18857 195: ok 18858 195: ok 18859 195: ok 18860 195: ok 18861 195: ok 18862 195: ok 18863 195: ok 18864 195: ok 18865 195: ok 18866 195: ok 18867 195: ok 18868 195: ok 18869 195: ok 18870 195: ok 18871 195: ok 18872 195: ok 18873 195: ok 18874 195: ok 18875 195: ok 18876 195: ok 18877 195: ok 18878 195: ok 18879 195: ok 18880 195: ok 18881 195: ok 18882 195: ok 18883 195: ok 18884 195: ok 18885 195: ok 18886 195: ok 18887 195: ok 18888 195: ok 18889 195: ok 18890 195: ok 18891 195: ok 18892 195: ok 18893 195: ok 18894 195: ok 18895 195: ok 18896 195: ok 18897 195: ok 18898 195: ok 18899 195: ok 18900 195: ok 18901 195: ok 18902 195: ok 18903 195: ok 18904 195: ok 18905 195: ok 18906 195: ok 18907 195: ok 18908 195: ok 18909 195: ok 18910 195: ok 18911 195: ok 18912 195: ok 18913 195: ok 18914 195: ok 18915 195: ok 18916 195: ok 18917 195: ok 18918 195: ok 18919 195: ok 18920 195: ok 18921 195: ok 18922 195: ok 18923 195: ok 18924 195: ok 18925 195: ok 18926 195: ok 18927 195: ok 18928 195: ok 18929 195: ok 18930 195: ok 18931 195: ok 18932 195: ok 18933 195: ok 18934 195: ok 18935 195: ok 18936 195: ok 18937 195: ok 18938 195: ok 18939 195: ok 18940 195: ok 18941 195: ok 18942 195: ok 18943 195: ok 18944 195: ok 18945 195: ok 18946 195: ok 18947 195: ok 18948 195: ok 18949 195: ok 18950 195: ok 18951 195: ok 18952 195: ok 18953 195: ok 18954 195: ok 18955 195: ok 18956 195: ok 18957 195: ok 18958 195: ok 18959 195: ok 18960 195: ok 18961 195: ok 18962 195: ok 18963 195: ok 18964 195: ok 18965 195: ok 18966 195: ok 18967 195: ok 18968 195: ok 18969 195: ok 18970 195: ok 18971 195: ok 18972 195: ok 18973 195: ok 18974 195: ok 18975 195: ok 18976 195: ok 18977 195: ok 18978 195: ok 18979 195: ok 18980 195: ok 18981 195: ok 18982 195: ok 18983 195: ok 18984 195: ok 18985 195: ok 18986 195: ok 18987 195: ok 18988 195: ok 18989 195: ok 18990 195: ok 18991 195: ok 18992 195: ok 18993 195: ok 18994 195: ok 18995 195: ok 18996 195: ok 18997 195: ok 18998 195: ok 18999 195: ok 19000 195: ok 19001 195: ok 19002 195: ok 19003 195: ok 19004 195: ok 19005 195: ok 19006 195: ok 19007 195: ok 19008 195: ok 19009 195: ok 19010 195: ok 19011 195: ok 19012 195: ok 19013 195: ok 19014 195: ok 19015 195: ok 19016 195: ok 19017 195: ok 19018 195: ok 19019 195: ok 19020 195: ok 19021 195: ok 19022 195: ok 19023 195: ok 19024 195: ok 19025 195: ok 19026 195: ok 19027 195: ok 19028 195: ok 19029 195: ok 19030 195: ok 19031 195: ok 19032 195: ok 19033 195: ok 19034 195: ok 19035 195: ok 19036 195: ok 19037 195: ok 19038 195: ok 19039 195: ok 19040 195: ok 19041 195: ok 19042 195: ok 19043 195: ok 19044 195: ok 19045 195: ok 19046 195: ok 19047 195: ok 19048 195: ok 19049 195: ok 19050 195: ok 19051 195: ok 19052 195: ok 19053 195: ok 19054 195: ok 19055 195: ok 19056 195: ok 19057 195: ok 19058 195: ok 19059 195: ok 19060 195: ok 19061 195: ok 19062 195: ok 19063 195: ok 19064 195: ok 19065 195: ok 19066 195: ok 19067 195: ok 19068 195: ok 19069 195: ok 19070 195: ok 19071 195: ok 19072 195: ok 19073 195: ok 19074 195: ok 19075 195: ok 19076 195: ok 19077 195: ok 19078 195: ok 19079 195: ok 19080 195: ok 19081 195: ok 19082 195: ok 19083 195: ok 19084 195: ok 19085 195: ok 19086 195: ok 19087 195: ok 19088 195: ok 19089 195: ok 19090 195: ok 19091 195: ok 19092 195: ok 19093 195: ok 19094 195: ok 19095 195: ok 19096 195: ok 19097 195: ok 19098 195: ok 19099 195: ok 19100 195: ok 19101 195: ok 19102 195: ok 19103 195: ok 19104 195: ok 19105 195: ok 19106 195: ok 19107 195: ok 19108 195: ok 19109 195: ok 19110 195: ok 19111 195: ok 19112 195: ok 19113 195: ok 19114 195: ok 19115 195: ok 19116 195: ok 19117 195: ok 19118 195: ok 19119 195: ok 19120 195: ok 19121 195: ok 19122 195: ok 19123 195: ok 19124 195: ok 19125 195: ok 19126 195: ok 19127 195: ok 19128 195: ok 19129 195: ok 19130 195: ok 19131 195: ok 19132 195: ok 19133 195: ok 19134 195: ok 19135 195: ok 19136 195: ok 19137 195: ok 19138 195: ok 19139 195: ok 19140 195: ok 19141 195: ok 19142 195: ok 19143 195: ok 19144 195: ok 19145 195: ok 19146 195: ok 19147 195: ok 19148 195: ok 19149 195: ok 19150 195: ok 19151 195: ok 19152 195: ok 19153 195: ok 19154 195: ok 19155 195: ok 19156 195: ok 19157 195: ok 19158 195: ok 19159 195: ok 19160 195: ok 19161 195: ok 19162 195: ok 19163 195: ok 19164 195: ok 19165 195: ok 19166 195: ok 19167 195: ok 19168 195: ok 19169 195: ok 19170 195: ok 19171 195: ok 19172 195: ok 19173 195: ok 19174 195: ok 19175 195: ok 19176 195: ok 19177 195: ok 19178 195: ok 19179 195: ok 19180 195: ok 19181 195: ok 19182 195: ok 19183 195: ok 19184 195: ok 19185 195: ok 19186 195: ok 19187 195: ok 19188 195: ok 19189 195: ok 19190 195: ok 19191 195: ok 19192 195: ok 19193 195: ok 19194 195: ok 19195 195: ok 19196 195: ok 19197 195: ok 19198 195: ok 19199 195: ok 19200 195: ok 19201 195: ok 19202 195: ok 19203 195: ok 19204 195: ok 19205 195: ok 19206 195: ok 19207 195: ok 19208 195: ok 19209 195: ok 19210 195: ok 19211 195: ok 19212 195: ok 19213 195: ok 19214 195: ok 19215 195: ok 19216 195: ok 19217 195: ok 19218 195: ok 19219 195: ok 19220 195: ok 19221 195: ok 19222 195: ok 19223 195: ok 19224 195: ok 19225 195: ok 19226 195: ok 19227 195: ok 19228 195: ok 19229 195: ok 19230 195: ok 19231 195: ok 19232 195: ok 19233 195: ok 19234 195: ok 19235 195: ok 19236 195: ok 19237 195: ok 19238 195: ok 19239 195: ok 19240 195: ok 19241 195: ok 19242 195: ok 19243 195: ok 19244 195: ok 19245 195: ok 19246 195: ok 19247 195: ok 19248 195: ok 19249 195: ok 19250 195: ok 19251 195: ok 19252 195: ok 19253 195: ok 19254 195: ok 19255 195: ok 19256 195: ok 19257 195: ok 19258 195: ok 19259 195: ok 19260 195: ok 19261 195: ok 19262 195: ok 19263 195: ok 19264 195: ok 19265 195: ok 19266 195: ok 19267 195: ok 19268 195: ok 19269 195: ok 19270 195: ok 19271 195: ok 19272 195: ok 19273 195: ok 19274 195: ok 19275 195: ok 19276 195: ok 19277 195: ok 19278 195: ok 19279 195: ok 19280 195: ok 19281 195: ok 19282 195: ok 19283 195: ok 19284 195: ok 19285 195: ok 19286 195: ok 19287 195: ok 19288 195: ok 19289 195: ok 19290 195: ok 19291 195: ok 19292 195: ok 19293 195: ok 19294 195: ok 19295 195: ok 19296 195: ok 19297 195: ok 19298 195: ok 19299 195: ok 19300 195: ok 19301 195: ok 19302 195: ok 19303 195: ok 19304 195: ok 19305 195: ok 19306 195: ok 19307 195: ok 19308 195: ok 19309 195: ok 19310 195: ok 19311 195: ok 19312 195: ok 19313 195: ok 19314 195: ok 19315 195: ok 19316 195: ok 19317 195: ok 19318 195: ok 19319 195: ok 19320 195: ok 19321 195: ok 19322 195: ok 19323 195: ok 19324 195: ok 19325 195: ok 19326 195: ok 19327 195: ok 19328 195: ok 19329 195: ok 19330 195: ok 19331 195: ok 19332 195: ok 19333 195: ok 19334 195: ok 19335 195: ok 19336 195: ok 19337 195: ok 19338 195: ok 19339 195: ok 19340 195: ok 19341 195: ok 19342 195: ok 19343 195: ok 19344 195: ok 19345 195: ok 19346 195: ok 19347 195: ok 19348 195: ok 19349 195: ok 19350 195: ok 19351 195: ok 19352 195: ok 19353 195: ok 19354 195: ok 19355 195: ok 19356 195: ok 19357 195: ok 19358 195: ok 19359 195: ok 19360 195: ok 19361 195: ok 19362 195: ok 19363 195: ok 19364 195: ok 19365 195: ok 19366 195: ok 19367 195: ok 19368 195: ok 19369 195: ok 19370 195: ok 19371 195: ok 19372 195: ok 19373 195: ok 19374 195: ok 19375 195: ok 19376 195: ok 19377 195: ok 19378 195: ok 19379 195: ok 19380 195: ok 19381 195: ok 19382 195: ok 19383 195: ok 19384 195: ok 19385 195: ok 19386 195: ok 19387 195: ok 19388 195: ok 19389 195: ok 19390 195: ok 19391 195: ok 19392 195: ok 19393 195: ok 19394 195: ok 19395 195: ok 19396 195: ok 19397 195: ok 19398 195: ok 19399 195: ok 19400 195: ok 19401 195: ok 19402 195: ok 19403 195: ok 19404 195: ok 19405 195: ok 19406 195: ok 19407 195: ok 19408 195: ok 19409 195: ok 19410 195: ok 19411 195: ok 19412 195: ok 19413 195: ok 19414 195: ok 19415 195: ok 19416 195: ok 19417 195: ok 19418 195: ok 19419 195: ok 19420 195: ok 19421 195: ok 19422 195: ok 19423 195: ok 19424 195: ok 19425 195: ok 19426 195: ok 19427 195: ok 19428 195: ok 19429 195: ok 19430 195: ok 19431 195: ok 19432 195: ok 19433 195: ok 19434 195: ok 19435 195: ok 19436 195: ok 19437 195: ok 19438 195: ok 19439 195: ok 19440 195: ok 19441 195: ok 19442 195: ok 19443 195: ok 19444 195: ok 19445 195: ok 19446 195: ok 19447 195: ok 19448 195: ok 19449 195: ok 19450 195: ok 19451 195: ok 19452 195: ok 19453 195: ok 19454 195: ok 19455 195: ok 19456 195: ok 19457 195: ok 19458 195: ok 19459 195: ok 19460 195: ok 19461 195: ok 19462 195: ok 19463 195: ok 19464 195: ok 19465 195: ok 19466 195: ok 19467 195: ok 19468 195: ok 19469 195: ok 19470 195: ok 19471 195: ok 19472 195: ok 19473 195: ok 19474 195: ok 19475 195: ok 19476 195: ok 19477 195: ok 19478 195: ok 19479 195: ok 19480 195: ok 19481 195: ok 19482 195: ok 19483 195: ok 19484 195: ok 19485 195: ok 19486 195: ok 19487 195: ok 19488 195: ok 19489 195: ok 19490 195: ok 19491 195: ok 19492 195: ok 19493 195: ok 19494 195: ok 19495 195: ok 19496 195: ok 19497 195: ok 19498 195: ok 19499 195: ok 19500 195: ok 19501 195: ok 19502 195: ok 19503 195: ok 19504 195: ok 19505 195: ok 19506 195: ok 19507 195: ok 19508 195: ok 19509 195: ok 19510 195: ok 19511 195: ok 19512 195: ok 19513 195: ok 19514 195: ok 19515 195: ok 19516 195: ok 19517 195: ok 19518 195: ok 19519 195: ok 19520 195: ok 19521 195: ok 19522 195: ok 19523 195: ok 19524 195: ok 19525 195: ok 19526 195: ok 19527 195: ok 19528 195: ok 19529 195: ok 19530 195: ok 19531 195: ok 19532 195: ok 19533 195: ok 19534 195: ok 19535 195: ok 19536 195: ok 19537 195: ok 19538 195: ok 19539 195: ok 19540 195: ok 19541 195: ok 19542 195: ok 19543 195: ok 19544 195: ok 19545 195: ok 19546 195: ok 19547 195: ok 19548 195: ok 19549 195: ok 19550 195: ok 19551 195: ok 19552 195: ok 19553 195: ok 19554 195: ok 19555 195: ok 19556 195: ok 19557 195: ok 19558 195: ok 19559 195: ok 19560 195: ok 19561 195: ok 19562 195: ok 19563 195: ok 19564 195: ok 19565 195: ok 19566 195: ok 19567 195: ok 19568 195: ok 19569 195: ok 19570 195: ok 19571 195: ok 19572 195: ok 19573 195: ok 19574 195: ok 19575 195: ok 19576 195: ok 19577 195: ok 19578 195: ok 19579 195: ok 19580 195: ok 19581 195: ok 19582 195: ok 19583 195: ok 19584 195: ok 19585 195: ok 19586 195: ok 19587 195: ok 19588 195: ok 19589 195: ok 19590 195: ok 19591 195: ok 19592 195: ok 19593 195: ok 19594 195: ok 19595 195: ok 19596 195: ok 19597 195: ok 19598 195: ok 19599 195: ok 19600 195: ok 19601 195: ok 19602 195: ok 19603 195: ok 19604 195: ok 19605 195: ok 19606 195: ok 19607 195: ok 19608 195: ok 19609 195: ok 19610 195: ok 19611 195: ok 19612 195: ok 19613 195: ok 19614 195: ok 19615 195: ok 19616 195: ok 19617 195: ok 19618 195: ok 19619 195: ok 19620 195: ok 19621 195: ok 19622 195: ok 19623 195: ok 19624 195: ok 19625 195: ok 19626 195: ok 19627 195: ok 19628 195: ok 19629 195: ok 19630 195: ok 19631 195: ok 19632 195: ok 19633 195: ok 19634 195: ok 19635 195: ok 19636 195: ok 19637 195: ok 19638 195: ok 19639 195: ok 19640 195: ok 19641 195: ok 19642 195: ok 19643 195: ok 19644 195: ok 19645 195: ok 19646 195: ok 19647 195: ok 19648 195: ok 19649 195: ok 19650 195: ok 19651 195: ok 19652 195: ok 19653 195: ok 19654 195: ok 19655 195: ok 19656 195: ok 19657 195: ok 19658 195: ok 19659 195: ok 19660 195: ok 19661 195: ok 19662 195: ok 19663 195: ok 19664 195: ok 19665 195: ok 19666 195: ok 19667 195: ok 19668 195: ok 19669 195: ok 19670 195: ok 19671 195: ok 19672 195: ok 19673 195: ok 19674 195: ok 19675 195: ok 19676 195: ok 19677 195: ok 19678 195: ok 19679 195: ok 19680 195: ok 19681 195: ok 19682 195: ok 19683 195: ok 19684 195: ok 19685 195: ok 19686 195: ok 19687 195: ok 19688 195: ok 19689 195: ok 19690 195: ok 19691 195: ok 19692 195: ok 19693 195: ok 19694 195: ok 19695 195: ok 19696 195: ok 19697 195: ok 19698 195: ok 19699 195: ok 19700 195: ok 19701 195: ok 19702 195: ok 19703 195: ok 19704 195: ok 19705 195: ok 19706 195: ok 19707 195: ok 19708 195: ok 19709 195: ok 19710 195: ok 19711 195: ok 19712 195: ok 19713 195: ok 19714 195: ok 19715 195: ok 19716 195: ok 19717 195: ok 19718 195: ok 19719 195: ok 19720 195: ok 19721 195: ok 19722 195: ok 19723 195: ok 19724 195: ok 19725 195: ok 19726 195: ok 19727 195: ok 19728 195: ok 19729 195: ok 19730 195: ok 19731 195: ok 19732 195: ok 19733 195: ok 19734 195: ok 19735 195: ok 19736 195: ok 19737 195: ok 19738 195: ok 19739 195: ok 19740 195: ok 19741 195: ok 19742 195: ok 19743 195: ok 19744 195: ok 19745 195: ok 19746 195: ok 19747 195: ok 19748 195: ok 19749 195: ok 19750 195: ok 19751 195: ok 19752 195: ok 19753 195: ok 19754 195: ok 19755 195: ok 19756 195: ok 19757 195: ok 19758 195: ok 19759 195: ok 19760 195: ok 19761 195: ok 19762 195: ok 19763 195: ok 19764 195: ok 19765 195: ok 19766 195: ok 19767 195: ok 19768 195: ok 19769 195: ok 19770 195: ok 19771 195: ok 19772 195: ok 19773 195: ok 19774 195: ok 19775 195: ok 19776 195: ok 19777 195: ok 19778 195: ok 19779 195: ok 19780 195: ok 19781 195: ok 19782 195: ok 19783 195: ok 19784 195: ok 19785 195: ok 19786 195: ok 19787 195: ok 19788 195: ok 19789 195: ok 19790 195: ok 19791 195: ok 19792 195: ok 19793 195: ok 19794 195: ok 19795 195: ok 19796 195: ok 19797 195: ok 19798 195: ok 19799 195: ok 19800 195: ok 19801 195: ok 19802 195: ok 19803 195: ok 19804 195: ok 19805 195: ok 19806 195: ok 19807 195: ok 19808 195: ok 19809 195: ok 19810 195: ok 19811 195: ok 19812 195: ok 19813 195: ok 19814 195: ok 19815 195: ok 19816 195: ok 19817 195: ok 19818 195: ok 19819 195: ok 19820 195: ok 19821 195: ok 19822 195: ok 19823 195: ok 19824 195: ok 19825 195: ok 19826 195: ok 19827 195: ok 19828 195: ok 19829 195: ok 19830 195: ok 19831 195: ok 19832 195: ok 19833 195: ok 19834 195: ok 19835 195: ok 19836 195: ok 19837 195: ok 19838 195: ok 19839 195: ok 19840 195: ok 19841 195: ok 19842 195: ok 19843 195: ok 19844 195: ok 19845 195: ok 19846 195: ok 19847 195: ok 19848 195: ok 19849 195: ok 19850 195: ok 19851 195: ok 19852 195: ok 19853 195: ok 19854 195: ok 19855 195: ok 19856 195: ok 19857 195: ok 19858 195: ok 19859 195: ok 19860 195: ok 19861 195: ok 19862 195: ok 19863 195: ok 19864 195: ok 19865 195: ok 19866 195: ok 19867 195: ok 19868 195: ok 19869 195: ok 19870 195: ok 19871 195: ok 19872 195: ok 19873 195: ok 19874 195: ok 19875 195: ok 19876 195: ok 19877 195: ok 19878 195: ok 19879 195: ok 19880 195: ok 19881 195: ok 19882 195: ok 19883 195: ok 19884 195: ok 19885 195: ok 19886 195: ok 19887 195: ok 19888 195: ok 19889 195: ok 19890 195: ok 19891 195: ok 19892 195: ok 19893 195: ok 19894 195: ok 19895 195: ok 19896 195: ok 19897 195: ok 19898 195: ok 19899 195: ok 19900 195: ok 19901 195: ok 19902 195: ok 19903 195: ok 19904 195: ok 19905 195: ok 19906 195: ok 19907 195: ok 19908 195: ok 19909 195: ok 19910 195: ok 19911 195: ok 19912 195: ok 19913 195: ok 19914 195: ok 19915 195: ok 19916 195: ok 19917 195: ok 19918 195: ok 19919 195: ok 19920 195: ok 19921 195: ok 19922 195: ok 19923 195: ok 19924 195: ok 19925 195: ok 19926 195: ok 19927 195: ok 19928 195: ok 19929 195: ok 19930 195: ok 19931 195: ok 19932 195: ok 19933 195: ok 19934 195: ok 19935 195: ok 19936 195: ok 19937 195: ok 19938 195: ok 19939 195: ok 19940 195: ok 19941 195: ok 19942 195: ok 19943 195: ok 19944 195: ok 19945 195: ok 19946 195: ok 19947 195: ok 19948 195: ok 19949 195: ok 19950 195: ok 19951 195: ok 19952 195: ok 19953 195: ok 19954 195: ok 19955 195: ok 19956 195: ok 19957 195: ok 19958 195: ok 19959 195: ok 19960 195: ok 19961 195: ok 19962 195: ok 19963 195: ok 19964 195: ok 19965 195: ok 19966 195: ok 19967 195: ok 19968 195: ok 19969 195: ok 19970 195: ok 19971 195: ok 19972 195: ok 19973 195: ok 19974 195: ok 19975 195: ok 19976 195: ok 19977 195: ok 19978 195: ok 19979 195: ok 19980 195: ok 19981 195: ok 19982 195: ok 19983 195: ok 19984 195: ok 19985 195: ok 19986 195: ok 19987 195: ok 19988 195: ok 19989 195: ok 19990 195: ok 19991 195: ok 19992 195: ok 19993 195: ok 19994 195: ok 19995 195: ok 19996 195: ok 19997 195: ok 19998 195: ok 19999 195: ok 20000 195: ok 20001 195: ok 20002 195: ok 20003 195: ok 20004 195: ok 20005 195: ok 20006 195: ok 20007 195: ok 20008 195: ok 20009 195: ok 20010 195: ok 20011 195: ok 20012 195: ok 20013 195: ok 20014 195: ok 20015 195: ok 20016 195: ok 20017 195: ok 20018 195: ok 20019 195: ok 20020 195: ok 20021 195: ok 20022 195: ok 20023 195: ok 20024 195: ok 20025 195: ok 20026 195: ok 20027 195: ok 20028 195: ok 20029 195: ok 20030 195: ok 20031 195: ok 20032 195: ok 20033 195: ok 20034 195: ok 20035 195: ok 20036 195: ok 20037 195: ok 20038 195: ok 20039 195: ok 20040 195: ok 20041 195: ok 20042 195: ok 20043 195: ok 20044 195: ok 20045 195: ok 20046 195: ok 20047 195: ok 20048 195: ok 20049 195: ok 20050 195: ok 20051 195: ok 20052 195: ok 20053 195: ok 20054 195: ok 20055 195: ok 20056 195: ok 20057 195: ok 20058 195: ok 20059 195: ok 20060 195: ok 20061 195: ok 20062 195: ok 20063 195: ok 20064 195: ok 20065 195: ok 20066 195: ok 20067 195: ok 20068 195: ok 20069 195: ok 20070 195: ok 20071 195: ok 20072 195: ok 20073 195: ok 20074 195: ok 20075 195: ok 20076 195: ok 20077 195: ok 20078 195: ok 20079 195: ok 20080 195: ok 20081 195: ok 20082 195: ok 20083 195: ok 20084 195: ok 20085 195: ok 20086 195: ok 20087 195: ok 20088 195: ok 20089 195: ok 20090 195: ok 20091 195: ok 20092 195: ok 20093 195: ok 20094 195: ok 20095 195: ok 20096 195: ok 20097 195: ok 20098 195: ok 20099 195: ok 20100 195: ok 20101 195: ok 20102 195: ok 20103 195: ok 20104 195: ok 20105 195: ok 20106 195: ok 20107 195: ok 20108 195: ok 20109 195: ok 20110 195: ok 20111 195: ok 20112 195: ok 20113 195: ok 20114 195: ok 20115 195: ok 20116 195: ok 20117 195: ok 20118 195: ok 20119 195: ok 20120 195: ok 20121 195: ok 20122 195: ok 20123 195: ok 20124 195: ok 20125 195: ok 20126 195: ok 20127 195: ok 20128 195: ok 20129 195: ok 20130 195: ok 20131 195: ok 20132 195: ok 20133 195: ok 20134 195: ok 20135 195: ok 20136 195: ok 20137 195: ok 20138 195: ok 20139 195: ok 20140 195: ok 20141 195: ok 20142 195: ok 20143 195: ok 20144 195: ok 20145 195: ok 20146 195: ok 20147 195: ok 20148 195: ok 20149 195: ok 20150 195: ok 20151 195: ok 20152 195: ok 20153 195: ok 20154 195: ok 20155 195: ok 20156 195: ok 20157 195: ok 20158 195: ok 20159 195: ok 20160 195: ok 20161 195: ok 20162 195: ok 20163 195: ok 20164 195: ok 20165 195: ok 20166 195: ok 20167 195: ok 20168 195: ok 20169 195: ok 20170 195: ok 20171 195: ok 20172 195: ok 20173 195: ok 20174 195: ok 20175 195: ok 20176 195: ok 20177 195: ok 20178 195: ok 20179 195: ok 20180 195: ok 20181 195: ok 20182 195: ok 20183 195: ok 20184 195: ok 20185 195: ok 20186 195: ok 20187 195: ok 20188 195: ok 20189 195: ok 20190 195: ok 20191 195: ok 20192 195: ok 20193 195: ok 20194 195: ok 20195 195: ok 20196 195: ok 20197 195: ok 20198 195: ok 20199 195: ok 20200 195: ok 20201 195: ok 20202 195: ok 20203 195: ok 20204 195: ok 20205 195: ok 20206 195: ok 20207 195: ok 20208 195: ok 20209 195: ok 20210 195: ok 20211 195: ok 20212 195: ok 20213 195: ok 20214 195: ok 20215 195: ok 20216 195: ok 20217 195: ok 20218 195: ok 20219 195: ok 20220 195: ok 20221 195: ok 20222 195: ok 20223 195: ok 20224 195: ok 20225 195: ok 20226 195: ok 20227 195: ok 20228 195: ok 20229 195: ok 20230 195: ok 20231 195: ok 20232 195: ok 20233 195: ok 20234 195: ok 20235 195: ok 20236 195: ok 20237 195: ok 20238 195: ok 20239 195: ok 20240 195: ok 20241 195: ok 20242 195: ok 20243 195: ok 20244 195: ok 20245 195: ok 20246 195: ok 20247 195: ok 20248 195: ok 20249 195: ok 20250 195: ok 20251 195: ok 20252 195: ok 20253 195: ok 20254 195: ok 20255 195: ok 20256 195: ok 20257 195: ok 20258 195: ok 20259 195: ok 20260 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ok 21616 195: ok 21617 195: ok 21618 195: ok 21619 195: ok 21620 195: ok 21621 195: ok 21622 195: ok 21623 195: ok 21624 195: ok 21625 195: ok 21626 195: ok 21627 195: ok 21628 195: ok 21629 195: ok 21630 195: ok 21631 195: ok 21632 195: ok 21633 195: ok 21634 195: ok 21635 195: ok 21636 195: ok 21637 195: ok 21638 195: ok 21639 195: ok 21640 195: ok 21641 195: ok 21642 195: ok 21643 195: ok 21644 195: ok 21645 195: ok 21646 195: ok 21647 195: ok 21648 195: ok 21649 195: ok 21650 195: ok 21651 195: ok 21652 195: ok 21653 195: ok 21654 195: ok 21655 195: ok 21656 195: ok 21657 195: ok 21658 195: ok 21659 195: ok 21660 195: ok 21661 195: ok 21662 195: ok 21663 195: ok 21664 195: ok 21665 195: ok 21666 195: ok 21667 195: ok 21668 195: ok 21669 195: ok 21670 195: ok 21671 195: ok 21672 195: ok 21673 195: ok 21674 195: ok 21675 195: ok 21676 195: ok 21677 195: ok 21678 195: ok 21679 195: ok 21680 195: ok 21681 195: ok 21682 195: ok 21683 195: ok 21684 195: ok 21685 195: ok 21686 195: ok 21687 195: ok 21688 195: ok 21689 195: ok 21690 195: ok 21691 195: ok 21692 195: ok 21693 195: ok 21694 195: ok 21695 195: ok 21696 195: ok 21697 195: ok 21698 195: ok 21699 195: ok 21700 195: ok 21701 195: ok 21702 195: ok 21703 195: ok 21704 195: ok 21705 195: ok 21706 195: ok 21707 195: ok 21708 195: ok 21709 195: ok 21710 195: ok 21711 195: ok 21712 195: ok 21713 195: ok 21714 195: ok 21715 195: ok 21716 195: ok 21717 195: ok 21718 195: ok 21719 195: ok 21720 195: ok 21721 195: ok 21722 195: ok 21723 195: ok 21724 195: ok 21725 195: ok 21726 195: ok 21727 195: ok 21728 195: ok 21729 195: ok 21730 195: ok 21731 195: ok 21732 195: ok 21733 195: ok 21734 195: ok 21735 195: ok 21736 195: ok 21737 195: ok 21738 195: ok 21739 195: ok 21740 195: ok 21741 195: ok 21742 195: ok 21743 195: ok 21744 195: ok 21745 195: ok 21746 195: ok 21747 195: ok 21748 195: ok 21749 195: ok 21750 195: ok 21751 195: ok 21752 195: ok 21753 195: ok 21754 195: ok 21755 195: ok 21756 195: ok 21757 195: ok 21758 195: ok 21759 195: ok 21760 195: ok 21761 195: ok 21762 195: ok 21763 195: ok 21764 195: ok 21765 195: ok 21766 195: ok 21767 195: ok 21768 195: ok 21769 195: ok 21770 195: ok 21771 195: ok 21772 195: ok 21773 195: ok 21774 195: ok 21775 195: ok 21776 195: ok 21777 195: ok 21778 195: ok 21779 195: ok 21780 195: ok 21781 195: ok 21782 195: ok 21783 195: ok 21784 195: ok 21785 195: ok 21786 195: ok 21787 195: ok 21788 195: ok 21789 195: ok 21790 195: ok 21791 195: ok 21792 195: ok 21793 195: ok 21794 195: ok 21795 195: ok 21796 195: ok 21797 195: ok 21798 195: ok 21799 195: ok 21800 195: ok 21801 195: ok 21802 195: ok 21803 195: ok 21804 195: ok 21805 195: ok 21806 195: ok 21807 195: ok 21808 195: ok 21809 195: ok 21810 195: ok 21811 195: ok 21812 195: ok 21813 195: ok 21814 195: ok 21815 195: ok 21816 195: ok 21817 195: ok 21818 195: ok 21819 195: ok 21820 195: ok 21821 195: ok 21822 195: ok 21823 195: ok 21824 195: ok 21825 195: ok 21826 195: ok 21827 195: ok 21828 195: ok 21829 195: ok 21830 195: ok 21831 195: ok 21832 195: ok 21833 195: ok 21834 195: ok 21835 195: ok 21836 195: ok 21837 195: ok 21838 195: ok 21839 195: ok 21840 195: ok 21841 195: ok 21842 195: ok 21843 195: ok 21844 195: ok 21845 195: ok 21846 195: ok 21847 195: ok 21848 195: ok 21849 195: ok 21850 195: ok 21851 195: ok 21852 195: ok 21853 195: ok 21854 195: ok 21855 195: ok 21856 195: ok 21857 195: ok 21858 195: ok 21859 195: ok 21860 195: ok 21861 195: ok 21862 195: ok 21863 195: ok 21864 195: ok 21865 195: ok 21866 195: ok 21867 195: ok 21868 195: ok 21869 195: ok 21870 195: ok 21871 195: ok 21872 195: ok 21873 195: ok 21874 195: ok 21875 195: ok 21876 195: ok 21877 195: ok 21878 195: ok 21879 195: ok 21880 195: ok 21881 195: ok 21882 195: ok 21883 195: ok 21884 195: ok 21885 195: ok 21886 195: ok 21887 195: ok 21888 195: ok 21889 195: ok 21890 195: ok 21891 195: ok 21892 195: ok 21893 195: ok 21894 195: ok 21895 195: ok 21896 195: ok 21897 195: ok 21898 195: ok 21899 195: ok 21900 195: ok 21901 195: ok 21902 195: ok 21903 195: ok 21904 195: ok 21905 195: ok 21906 195: ok 21907 195: ok 21908 195: ok 21909 195: ok 21910 195: ok 21911 195: ok 21912 195: ok 21913 195: ok 21914 195: ok 21915 195: ok 21916 195: ok 21917 195: ok 21918 195: ok 21919 195: ok 21920 195: ok 21921 195: ok 21922 195: ok 21923 195: ok 21924 195: ok 21925 195: ok 21926 195: ok 21927 195: ok 21928 195: ok 21929 195: ok 21930 195: ok 21931 195: ok 21932 195: ok 21933 195: ok 21934 195: ok 21935 195: ok 21936 195: ok 21937 195: ok 21938 195: ok 21939 195: ok 21940 195: ok 21941 195: ok 21942 195: ok 21943 195: ok 21944 195: ok 21945 195: ok 21946 195: ok 21947 195: ok 21948 195: ok 21949 195: ok 21950 195: ok 21951 195: ok 21952 195: ok 21953 195: ok 21954 195: ok 21955 195: ok 21956 195: ok 21957 195: ok 21958 195: ok 21959 195: ok 21960 195: ok 21961 195: ok 21962 195: ok 21963 195: ok 21964 195: ok 21965 195: ok 21966 195: ok 21967 195: ok 21968 195: ok 21969 195: ok 21970 195: ok 21971 195: ok 21972 195: ok 21973 195: ok 21974 195: ok 21975 195: ok 21976 195: ok 21977 195: ok 21978 195: ok 21979 195: ok 21980 195: ok 21981 195: ok 21982 195: ok 21983 195: ok 21984 195: ok 21985 195: ok 21986 195: ok 21987 195: ok 21988 195: ok 21989 195: ok 21990 195: ok 21991 195: ok 21992 195: ok 21993 195: ok 21994 195: ok 21995 195: ok 21996 195: ok 21997 195: ok 21998 195: ok 21999 195: ok 22000 195: ok 22001 195: ok 22002 195: ok 22003 195: ok 22004 195: ok 22005 195: ok 22006 195: ok 22007 195: ok 22008 195: ok 22009 195: ok 22010 195: ok 22011 195: ok 22012 195: ok 22013 195: ok 22014 195: ok 22015 195: ok 22016 195: ok 22017 195: ok 22018 195: ok 22019 195: ok 22020 195: ok 22021 195: ok 22022 195: ok 22023 195: ok 22024 195: ok 22025 195: ok 22026 195: ok 22027 195: ok 22028 195: ok 22029 195: ok 22030 195: ok 22031 195: ok 22032 195: ok 22033 195: ok 22034 195: ok 22035 195: ok 22036 195: ok 22037 195: ok 22038 195: ok 22039 195: ok 22040 195: ok 22041 195: ok 22042 195: ok 22043 195: ok 22044 195: ok 22045 195: ok 22046 195: ok 22047 195: ok 22048 195: ok 22049 195: ok 22050 195: ok 22051 195: ok 22052 195: ok 22053 195: ok 22054 195: ok 22055 195: ok 22056 195: ok 22057 195: ok 22058 195: ok 22059 195: ok 22060 195: ok 22061 195: ok 22062 195: ok 22063 195: ok 22064 195: ok 22065 195: ok 22066 195: ok 22067 195: ok 22068 195: ok 22069 195: ok 22070 195: ok 22071 195: ok 22072 195: ok 22073 195: ok 22074 195: ok 22075 195: ok 22076 195: ok 22077 195: ok 22078 195: ok 22079 195: ok 22080 195: ok 22081 195: ok 22082 195: ok 22083 195: ok 22084 195: ok 22085 195: ok 22086 195: ok 22087 195: ok 22088 195: ok 22089 195: ok 22090 195: ok 22091 195: ok 22092 195: ok 22093 195: ok 22094 195: ok 22095 195: ok 22096 195: ok 22097 195: ok 22098 195: ok 22099 195: ok 22100 195: ok 22101 195: ok 22102 195: ok 22103 195: ok 22104 195: ok 22105 195: ok 22106 195: ok 22107 195: ok 22108 195: ok 22109 195: ok 22110 195: ok 22111 195: ok 22112 195: ok 22113 195: ok 22114 195: ok 22115 195: ok 22116 195: ok 22117 195: ok 22118 195: ok 22119 195: ok 22120 195: ok 22121 195: ok 22122 195: ok 22123 195: ok 22124 195: ok 22125 195: ok 22126 195: ok 22127 195: ok 22128 195: ok 22129 195: ok 22130 195: ok 22131 195: ok 22132 195: ok 22133 195: ok 22134 195: ok 22135 195: ok 22136 195: ok 22137 195: ok 22138 195: ok 22139 195: ok 22140 195: ok 22141 195: ok 22142 195: ok 22143 195: ok 22144 195: ok 22145 195: ok 22146 195: ok 22147 195: ok 22148 195: ok 22149 195: ok 22150 195: ok 22151 195: ok 22152 195: ok 22153 195: ok 22154 195: ok 22155 195: ok 22156 195: ok 22157 195: ok 22158 195: ok 22159 195: ok 22160 195: ok 22161 195: ok 22162 195: ok 22163 195: ok 22164 195: ok 22165 195: ok 22166 195: ok 22167 195: ok 22168 195: ok 22169 195: ok 22170 195: ok 22171 195: ok 22172 195: ok 22173 195: ok 22174 195: ok 22175 195: ok 22176 195: ok 22177 195: ok 22178 195: ok 22179 195: ok 22180 195: ok 22181 195: ok 22182 195: ok 22183 195: ok 22184 195: ok 22185 195: ok 22186 195: ok 22187 195: ok 22188 195: ok 22189 195: ok 22190 195: ok 22191 195: ok 22192 195: ok 22193 195: ok 22194 195: ok 22195 195: ok 22196 195: ok 22197 195: ok 22198 195: ok 22199 195: ok 22200 195: ok 22201 195: ok 22202 195: ok 22203 195: ok 22204 195: ok 22205 195: ok 22206 195: ok 22207 195: ok 22208 195: ok 22209 195: ok 22210 195: ok 22211 195: ok 22212 195: ok 22213 195: ok 22214 195: ok 22215 195: ok 22216 195: ok 22217 195: ok 22218 195: ok 22219 195: ok 22220 195: ok 22221 195: ok 22222 195: ok 22223 195: ok 22224 195: ok 22225 195: ok 22226 195: ok 22227 195: ok 22228 195: ok 22229 195: ok 22230 195: ok 22231 195: ok 22232 195: ok 22233 195: ok 22234 195: ok 22235 195: ok 22236 195: ok 22237 195: ok 22238 195: ok 22239 195: ok 22240 195: ok 22241 195: ok 22242 195: ok 22243 195: ok 22244 195: ok 22245 195: ok 22246 195: ok 22247 195: ok 22248 195: ok 22249 195: ok 22250 195: ok 22251 195: ok 22252 195: ok 22253 195: ok 22254 195: ok 22255 195: ok 22256 195: ok 22257 195: ok 22258 195: ok 22259 195: ok 22260 195: ok 22261 195: ok 22262 195: ok 22263 195: ok 22264 195: ok 22265 195: ok 22266 195: ok 22267 195: ok 22268 195: ok 22269 195: ok 22270 195: ok 22271 195: ok 22272 195: ok 22273 195: ok 22274 195: ok 22275 195: ok 22276 195: ok 22277 195: ok 22278 195: ok 22279 195: ok 22280 195: ok 22281 195: ok 22282 195: ok 22283 195: ok 22284 195: ok 22285 195: ok 22286 195: ok 22287 195: ok 22288 195: ok 22289 195: ok 22290 195: ok 22291 195: ok 22292 195: ok 22293 195: ok 22294 195: ok 22295 195: ok 22296 195: ok 22297 195: ok 22298 195: ok 22299 195: ok 22300 195: ok 22301 195: ok 22302 195: ok 22303 195: ok 22304 195: ok 22305 195: ok 22306 195: ok 22307 195: ok 22308 195: ok 22309 195: ok 22310 195: ok 22311 195: ok 22312 195: ok 22313 195: ok 22314 195: ok 22315 195: ok 22316 195: ok 22317 195: ok 22318 195: ok 22319 195: ok 22320 195: ok 22321 195: ok 22322 195: ok 22323 195: ok 22324 195: ok 22325 195: ok 22326 195: ok 22327 195: ok 22328 195: ok 22329 195: ok 22330 195: ok 22331 195: ok 22332 195: ok 22333 195: ok 22334 195: ok 22335 195: ok 22336 195: ok 22337 195: ok 22338 195: ok 22339 195: ok 22340 195: ok 22341 195: ok 22342 195: ok 22343 195: ok 22344 195: ok 22345 195: ok 22346 195: ok 22347 195: ok 22348 195: ok 22349 195: ok 22350 195: ok 22351 195: ok 22352 195: ok 22353 195: ok 22354 195: ok 22355 195: ok 22356 195: ok 22357 195: ok 22358 195: ok 22359 195: ok 22360 195: ok 22361 195: ok 22362 195: ok 22363 195: ok 22364 195: ok 22365 195: ok 22366 195: ok 22367 195: ok 22368 195: ok 22369 195: ok 22370 195: ok 22371 195: ok 22372 195: ok 22373 195: ok 22374 195: ok 22375 195: ok 22376 195: ok 22377 195: ok 22378 195: ok 22379 195: ok 22380 195: ok 22381 195: ok 22382 195: ok 22383 195: ok 22384 195: ok 22385 195: ok 22386 195: ok 22387 195: ok 22388 195: ok 22389 195: ok 22390 195: ok 22391 195: ok 22392 195: ok 22393 195: ok 22394 195: ok 22395 195: ok 22396 195: ok 22397 195: ok 22398 195: ok 22399 195: ok 22400 195: ok 22401 195: ok 22402 195: ok 22403 195: ok 22404 195: ok 22405 195: ok 22406 195: ok 22407 195: ok 22408 195: ok 22409 195: ok 22410 195: ok 22411 195: ok 22412 195: ok 22413 195: ok 22414 195: ok 22415 195: ok 22416 195: ok 22417 195: ok 22418 195: ok 22419 195: ok 22420 195: ok 22421 195: ok 22422 195: ok 22423 195: ok 22424 195: ok 22425 195: ok 22426 195: ok 22427 195: ok 22428 195: ok 22429 195: ok 22430 195: ok 22431 195: ok 22432 195: ok 22433 195: ok 22434 195: ok 22435 195: ok 22436 195: ok 22437 195: ok 22438 195: ok 22439 195: ok 22440 195: ok 22441 195: ok 22442 195: ok 22443 195: ok 22444 195: ok 22445 195: ok 22446 195: ok 22447 195: ok 22448 195: ok 22449 195: ok 22450 195: ok 22451 195: ok 22452 195: ok 22453 195: ok 22454 195: ok 22455 195: ok 22456 195: ok 22457 195: ok 22458 195: ok 22459 195: ok 22460 195: ok 22461 195: ok 22462 195: ok 22463 195: ok 22464 195: ok 22465 195: ok 22466 195: ok 22467 195: ok 22468 195: ok 22469 195: ok 22470 195: ok 22471 195: ok 22472 195: ok 22473 195: ok 22474 195: ok 22475 195: ok 22476 195: ok 22477 195: ok 22478 195: ok 22479 195: ok 22480 195: ok 22481 195: ok 22482 195: ok 22483 195: ok 22484 195: ok 22485 195: ok 22486 195: ok 22487 195: ok 22488 195: ok 22489 195: ok 22490 195: ok 22491 195: ok 22492 195: ok 22493 195: ok 22494 195: ok 22495 195: ok 22496 195: ok 22497 195: ok 22498 195: ok 22499 195: ok 22500 195: ok 22501 195: ok 22502 195: ok 22503 195: ok 22504 195: ok 22505 195: ok 22506 195: ok 22507 195: ok 22508 195: ok 22509 195: ok 22510 195: ok 22511 195: ok 22512 195: ok 22513 195: ok 22514 195: ok 22515 195: ok 22516 195: ok 22517 195: ok 22518 195: ok 22519 195: ok 22520 195: ok 22521 195: ok 22522 195: ok 22523 195: ok 22524 195: ok 22525 195: ok 22526 195: ok 22527 195: ok 22528 195: ok 22529 195: ok 22530 195: ok 22531 195: ok 22532 195: ok 22533 195: ok 22534 195: ok 22535 195: ok 22536 195: ok 22537 195: ok 22538 195: ok 22539 195: ok 22540 195: ok 22541 195: ok 22542 195: ok 22543 195: ok 22544 195: ok 22545 195: ok 22546 195: ok 22547 195: ok 22548 195: ok 22549 195: ok 22550 195: ok 22551 195: ok 22552 195: ok 22553 195: ok 22554 195: ok 22555 195: ok 22556 195: ok 22557 195: ok 22558 195: ok 22559 195: ok 22560 195: ok 22561 195: ok 22562 195: ok 22563 195: ok 22564 195: ok 22565 195: ok 22566 195: ok 22567 195: ok 22568 195: ok 22569 195: ok 22570 195: ok 22571 195: ok 22572 195: ok 22573 195: ok 22574 195: ok 22575 195: ok 22576 195: ok 22577 195: ok 22578 195: ok 22579 195: ok 22580 195: ok 22581 195: ok 22582 195: ok 22583 195: ok 22584 195: ok 22585 195: ok 22586 195: ok 22587 195: ok 22588 195: ok 22589 195: ok 22590 195: ok 22591 195: ok 22592 195: ok 22593 195: ok 22594 195: ok 22595 195: ok 22596 195: ok 22597 195: ok 22598 195: ok 22599 195: ok 22600 195: ok 22601 195: ok 22602 195: ok 22603 195: ok 22604 195: ok 22605 195: ok 22606 195: ok 22607 195: ok 22608 195: ok 22609 195: ok 22610 195: ok 22611 195: ok 22612 195: ok 22613 195: ok 22614 195: ok 22615 195: ok 22616 195: ok 22617 195: ok 22618 195: ok 22619 195: ok 22620 195: ok 22621 195: ok 22622 195: ok 22623 195: ok 22624 195: ok 22625 195: ok 22626 195: ok 22627 195: ok 22628 195: ok 22629 195: ok 22630 195: ok 22631 195: ok 22632 195: ok 22633 195: ok 22634 195: ok 22635 195: ok 22636 195: ok 22637 195: ok 22638 195: ok 22639 195: ok 22640 195: ok 22641 195: ok 22642 195: ok 22643 195: ok 22644 195: ok 22645 195: ok 22646 195: ok 22647 195: ok 22648 195: ok 22649 195: ok 22650 195: ok 22651 195: ok 22652 195: ok 22653 195: ok 22654 195: ok 22655 195: ok 22656 195: ok 22657 195: ok 22658 195: ok 22659 195: ok 22660 195: ok 22661 195: ok 22662 195: ok 22663 195: ok 22664 195: ok 22665 195: ok 22666 195: ok 22667 195: ok 22668 195: ok 22669 195: ok 22670 195: ok 22671 195: ok 22672 195: ok 22673 195: ok 22674 195: ok 22675 195: ok 22676 195: ok 22677 195: ok 22678 195: ok 22679 195: ok 22680 195: ok 22681 195: ok 22682 195: ok 22683 195: ok 22684 195: ok 22685 195: ok 22686 195: ok 22687 195: ok 22688 195: ok 22689 195: ok 22690 195: ok 22691 195: ok 22692 195: ok 22693 195: ok 22694 195: ok 22695 195: ok 22696 195: ok 22697 195: ok 22698 195: ok 22699 195: ok 22700 195: ok 22701 195: ok 22702 195: ok 22703 195: ok 22704 195: ok 22705 195: ok 22706 195: ok 22707 195: ok 22708 195: ok 22709 195: ok 22710 195: ok 22711 195: ok 22712 195: ok 22713 195: ok 22714 195: ok 22715 195: ok 22716 195: ok 22717 195: ok 22718 195: ok 22719 195: ok 22720 195: ok 22721 195: ok 22722 195: ok 22723 195: ok 22724 195: ok 22725 195: ok 22726 195: ok 22727 195: ok 22728 195: ok 22729 195: ok 22730 195: ok 22731 195: ok 22732 195: ok 22733 195: ok 22734 195: ok 22735 195: ok 22736 195: ok 22737 195: ok 22738 195: ok 22739 195: ok 22740 195: ok 22741 195: ok 22742 195: ok 22743 195: ok 22744 195: ok 22745 195: ok 22746 195: ok 22747 195: ok 22748 195: ok 22749 195: ok 22750 195: ok 22751 195: ok 22752 195: ok 22753 195: ok 22754 195: ok 22755 195: ok 22756 195: ok 22757 195: ok 22758 195: ok 22759 195: ok 22760 195: ok 22761 195: ok 22762 195: ok 22763 195: ok 22764 195: ok 22765 195: ok 22766 195: ok 22767 195: ok 22768 195: ok 22769 195: ok 22770 195: ok 22771 195: ok 22772 195: ok 22773 195: ok 22774 195: ok 22775 195: ok 22776 195: ok 22777 195: ok 22778 195: ok 22779 195: ok 22780 195: ok 22781 195: ok 22782 195: ok 22783 195: ok 22784 195: ok 22785 195: ok 22786 195: ok 22787 195: ok 22788 195: ok 22789 195: ok 22790 195: ok 22791 195: ok 22792 195: ok 22793 195: ok 22794 195: ok 22795 195: ok 22796 195: ok 22797 195: ok 22798 195: ok 22799 195: ok 22800 195: ok 22801 195: ok 22802 195: ok 22803 195: ok 22804 195: ok 22805 195: ok 22806 195: ok 22807 195: ok 22808 195: ok 22809 195: ok 22810 195: ok 22811 195: ok 22812 195: ok 22813 195: ok 22814 195: ok 22815 195: ok 22816 195: ok 22817 195: ok 22818 195: ok 22819 195: ok 22820 195: ok 22821 195: ok 22822 195: ok 22823 195: ok 22824 195: ok 22825 195: ok 22826 195: ok 22827 195: ok 22828 195: ok 22829 195: ok 22830 195: ok 22831 195: ok 22832 195: ok 22833 195: ok 22834 195: ok 22835 195: ok 22836 195: ok 22837 195: ok 22838 195: ok 22839 195: ok 22840 195: ok 22841 195: ok 22842 195: ok 22843 195: ok 22844 195: ok 22845 195: ok 22846 195: ok 22847 195: ok 22848 195: ok 22849 195: ok 22850 195: ok 22851 195: ok 22852 195: ok 22853 195: ok 22854 195: ok 22855 195: ok 22856 195: ok 22857 195: ok 22858 195: ok 22859 195: ok 22860 195: ok 22861 195: ok 22862 195: ok 22863 195: ok 22864 195: ok 22865 195: ok 22866 195: ok 22867 195: ok 22868 195: ok 22869 195: ok 22870 195: ok 22871 195: ok 22872 195: ok 22873 195: ok 22874 195: ok 22875 195: ok 22876 195: ok 22877 195: ok 22878 195: ok 22879 195: ok 22880 195: ok 22881 195: ok 22882 195: ok 22883 195: ok 22884 195: ok 22885 195: ok 22886 195: ok 22887 195: ok 22888 195: ok 22889 195: ok 22890 195: ok 22891 195: ok 22892 195: ok 22893 195: ok 22894 195: ok 22895 195: ok 22896 195: ok 22897 195: ok 22898 195: ok 22899 195: ok 22900 195: ok 22901 195: ok 22902 195: ok 22903 195: ok 22904 195: ok 22905 195: ok 22906 195: ok 22907 195: ok 22908 195: ok 22909 195: ok 22910 195: ok 22911 195: ok 22912 195: ok 22913 195: ok 22914 195: ok 22915 195: ok 22916 195: ok 22917 195: ok 22918 195: ok 22919 195: ok 22920 195: ok 22921 195: ok 22922 195: ok 22923 195: ok 22924 195: ok 22925 195: ok 22926 195: ok 22927 195: ok 22928 195: ok 22929 195: ok 22930 195: ok 22931 195: ok 22932 195: ok 22933 195: ok 22934 195: ok 22935 195: ok 22936 195: ok 22937 195: ok 22938 195: ok 22939 195: ok 22940 195: ok 22941 195: ok 22942 195: ok 22943 195: ok 22944 195: ok 22945 195: ok 22946 195: ok 22947 195: ok 22948 195: ok 22949 195: ok 22950 195: ok 22951 195: ok 22952 195: ok 22953 195: ok 22954 195: ok 22955 195: ok 22956 195: ok 22957 195: ok 22958 195: ok 22959 195: ok 22960 195: ok 22961 195: ok 22962 195: ok 22963 195: ok 22964 195: ok 22965 195: ok 22966 195: ok 22967 195: ok 22968 195: ok 22969 195: ok 22970 195: ok 22971 195: ok 22972 195: ok 22973 195: ok 22974 195: ok 22975 195: ok 22976 195: ok 22977 195: ok 22978 195: ok 22979 195: ok 22980 195: ok 22981 195: ok 22982 195: ok 22983 195: ok 22984 195: ok 22985 195: ok 22986 195: ok 22987 195: ok 22988 195: ok 22989 195: ok 22990 195: ok 22991 195: ok 22992 195: ok 22993 195: ok 22994 195: ok 22995 195: ok 22996 195: ok 22997 195: ok 22998 195: ok 22999 195: ok 23000 195: # math: passed testDistancesAnglesOrthogonality 195: 1..23000 195: # math: all tests are successful 189/229 Test #197: test_math_4 ...................... Passed 0.54 sec 205: ok 4671 # correct ring bond data 205: ok 4672 # correct ring bond data 205: ok 4673 # correct ring bond data 205: ok 4674 # correct ring bond data 205: ok 4675 # correct ring bond data 205: ok 4676 # correct ring bond data 205: ok 4677 # SSSR size matches reference 205: ok 4678 # correct SSSR count 205: ok 4679 # ring membership passed 205: ok 4680 # correct SSSR count 205: ok 4681 # ring membership passed 205: ok 4682 # correct SSSR count 205: ok 4683 # ring membership passed 205: ok 4684 # correct SSSR count 205: ok 4685 # ring membership passed 205: ok 4686 # correct SSSR count 205: ok 4687 # ring membership passed 205: ok 4688 # correct SSSR count 205: ok 4689 # ring membership passed 205: ok 4690 # correct SSSR count 205: ok 4691 # ring membership passed 205: ok 4692 # correct SSSR count 205: ok 4693 # ring membership passed 205: ok 4694 # correct SSSR count 205: ok 4695 # ring membership passed 205: ok 4696 # correct SSSR count 205: ok 4697 # ring membership passed 205: ok 4698 # correct SSSR count 205: ok 4699 # ring membership passed 205: ok 4700 # correct SSSR count 205: ok 4701 # ring membership passed 205: ok 4702 # correct SSSR count 205: ok 4703 # ring membership passed 205: ok 4704 # correct SSSR count 205: ok 4705 # ring membership passed 205: ok 4706 # correct ring bond data 205: ok 4707 # correct ring bond data 205: ok 4708 # correct ring bond data 205: ok 4709 # correct ring bond data 205: ok 4710 # correct ring bond data 205: ok 4711 # correct ring bond data 205: ok 4712 # correct ring bond data 205: ok 4713 # correct ring bond data 205: ok 4714 # correct ring bond data 205: ok 4715 # correct ring bond data 205: ok 4716 # correct ring bond data 205: ok 4717 # correct ring bond data 205: ok 4718 # correct ring bond data 205: ok 4719 # correct ring bond data 205: ok 4720 # correct ring bond data 205: ok 4721 # correct ring bond data 205: ok 4722 # correct ring bond data 205: ok 4723 # correct ring bond data 205: ok 4724 # SSSR size matches reference 205: ok 4725 # correct SSSR count 205: ok 4726 # ring membership passed 205: ok 4727 # correct SSSR count 205: ok 4728 # ring membership passed 205: ok 4729 # correct SSSR count 205: ok 4730 # ring membership passed 205: ok 4731 # correct SSSR count 205: ok 4732 # ring membership passed 205: ok 4733 # correct SSSR count 205: ok 4734 # ring membership passed 205: ok 4735 # correct SSSR count 205: ok 4736 # ring membership passed 205: ok 4737 # correct SSSR count 205: ok 4738 # ring membership passed 205: ok 4739 # correct SSSR count 205: ok 4740 # ring membership passed 205: ok 4741 # correct SSSR count 205: ok 4742 # ring membership passed 205: ok 4743 # correct SSSR count 205: ok 4744 # ring membership passed 205: ok 4745 # correct SSSR count 205: ok 4746 # ring membership passed 205: ok 4747 # correct SSSR count 205: ok 4748 # ring membership passed 205: ok 4749 # correct SSSR count 205: ok 4750 # ring membership passed 205: ok 4751 # correct SSSR count 205: ok 4752 # ring membership passed 205: ok 4753 # correct SSSR count 205: ok 4754 # ring membership passed 205: ok 4755 # correct SSSR count 205: ok 4756 # ring membership passed 205: ok 4757 # correct SSSR count 205: ok 4758 # ring membership passed 205: ok 4759 # correct ring bond data 205: ok 4760 # correct ring bond data 205: ok 4761 # correct ring bond data 205: ok 4762 # correct ring bond data 205: ok 4763 # correct ring bond data 205: ok 4764 # correct ring bond data 205: ok 4765 # correct ring bond data 205: ok 4766 # correct ring bond data 205: ok 4767 # correct ring bond data 205: ok 4768 # correct ring bond data 205: ok 4769 # correct ring bond data 205: ok 4770 # correct ring bond data 205: ok 4771 # correct ring bond data 205: ok 4772 # correct ring bond data 205: ok 4773 # correct ring bond data 205: ok 4774 # correct ring bond data 205: ok 4775 # correct ring bond data 205: ok 4776 # correct ring bond data 205: ok 4777 # SSSR size matches reference 205: ok 4778 # correct SSSR count 205: ok 4779 # ring membership passed 205: ok 4780 # correct SSSR count 205: ok 4781 # ring membership passed 205: ok 4782 # correct SSSR count 205: ok 4783 # ring membership passed 205: ok 4784 # correct SSSR count 205: ok 4785 # ring membership passed 205: ok 4786 # correct SSSR count 205: ok 4787 # ring membership passed 205: ok 4788 # correct SSSR count 205: ok 4789 # ring membership passed 205: ok 4790 # correct SSSR count 205: ok 4791 # ring membership passed 205: ok 4792 # correct SSSR count 205: ok 4793 # ring membership passed 205: ok 4794 # correct SSSR count 205: ok 4795 # ring membership passed 205: ok 4796 # correct SSSR count 205: ok 4797 # ring membership passed 205: ok 4798 # correct SSSR count 205: ok 4799 # ring membership passed 205: ok 4800 # correct SSSR count 205: ok 4801 # ring membership passed 205: ok 4802 # correct SSSR count 205: ok 4803 # ring membership passed 205: ok 4804 # correct SSSR count 205: ok 4805 # ring membership passed 205: ok 4806 # correct SSSR count 205: ok 4807 # ring membership passed 205: ok 4808 # correct SSSR count 205: ok 4809 # ring membership passed 205: ok 4810 # correct SSSR count 205: ok 4811 # ring membership passed 205: ok 4812 # correct ring bond data 205: ok 4813 # correct ring bond data 205: ok 4814 # correct ring bond data 205: ok 4815 # correct ring bond data 205: ok 4816 # correct ring bond data 205: ok 4817 # correct ring bond data 205: ok 4818 # correct ring bond data 205: ok 4819 # correct ring bond data 205: ok 4820 # correct ring bond data 205: ok 4821 # correct ring bond data 205: ok 4822 # correct ring bond data 205: ok 4823 # correct ring bond data 205: ok 4824 # correct ring bond data 205: ok 4825 # correct ring bond data 205: ok 4826 # correct ring bond data 205: ok 4827 # correct ring bond data 205: ok 4828 # correct ring bond data 205: ok 4829 # correct ring bond data 205: ok 4830 # correct ring bond data 205: ok 4831 # correct ring bond data 205: ok 4832 # SSSR size matches reference 205: ok 4833 # correct SSSR count 205: ok 4834 # ring membership passed 205: ok 4835 # correct SSSR count 205: ok 4836 # ring membership passed 205: ok 4837 # correct SSSR count 205: ok 4838 # ring membership passed 205: ok 4839 # correct SSSR count 205: ok 4840 # ring membership passed 205: ok 4841 # correct SSSR count 205: ok 4842 # ring membership passed 205: ok 4843 # correct SSSR count 205: ok 4844 # ring membership passed 205: ok 4845 # correct SSSR count 205: ok 4846 # ring membership passed 205: ok 4847 # correct SSSR count 205: ok 4848 # ring membership passed 205: ok 4849 # correct SSSR count 205: ok 4850 # ring membership passed 205: ok 4851 # correct SSSR count 205: ok 4852 # ring membership passed 205: ok 4853 # correct SSSR count 205: ok 4854 # ring membership passed 205: ok 4855 # correct SSSR count 205: ok 4856 # ring membership passed 205: ok 4857 # correct SSSR count 205: ok 4858 # ring membership passed 205: ok 4859 # correct SSSR count 205: ok 4860 # ring membership passed 205: ok 4861 # correct SSSR count 205: ok 4862 # ring membership passed 205: ok 4863 # correct SSSR count 205: ok 4864 # ring membership passed 205: ok 4865 # correct SSSR count 205: ok 4866 # ring membership passed 205: ok 4867 # correct SSSR count 205: ok 4868 # ring membership passed 205: ok 4869 # correct SSSR count 205: ok 4870 # ring membership passed 205: ok 4871 # correct ring bond data 205: ok 4872 # correct ring bond data 205: ok 4873 # correct ring bond data 205: ok 4874 # correct ring bond data 205: ok 4875 # correct ring bond data 205: ok 4876 # correct ring bond data 205: ok 4877 # correct ring bond data 205: ok 4878 # correct ring bond data 205: ok 4879 # correct ring bond data 205: ok 4880 # correct ring bond data 205: ok 4881 # correct ring bond data 205: ok 4882 # correct ring bond data 205: ok 4883 # correct ring bond data 205: ok 4884 # correct ring bond data 205: ok 4885 # correct ring bond data 205: ok 4886 # correct ring bond data 205: ok 4887 # correct ring bond data 205: ok 4888 # correct ring bond data 205: ok 4889 # correct ring bond data 205: ok 4890 # correct ring bond data 205: ok 4891 # correct ring bond data 205: ok 4892 # SSSR size matches reference 205: ok 4893 # correct SSSR count 205: ok 4894 # ring membership passed 205: ok 4895 # correct SSSR count 205: ok 4896 # ring membership passed 205: ok 4897 # correct SSSR count 205: ok 4898 # ring membership passed 205: ok 4899 # correct SSSR count 205: ok 4900 # ring membership passed 205: ok 4901 # correct SSSR count 205: ok 4902 # ring membership passed 205: ok 4903 # correct SSSR count 205: ok 4904 # ring membership passed 205: ok 4905 # correct SSSR count 205: ok 4906 # ring membership passed 205: ok 4907 # correct SSSR count 205: ok 4908 # ring membership passed 205: ok 4909 # correct SSSR count 205: ok 4910 # ring membership passed 205: ok 4911 # correct SSSR count 205: ok 4912 # ring membership passed 205: ok 4913 # correct SSSR count 205: ok 4914 # ring membership passed 205: ok 4915 # correct SSSR count 205: ok 4916 # ring membership passed 205: ok 4917 # correct SSSR count 205: ok 4918 # ring membership passed 205: ok 4919 # correct SSSR count 205: ok 4920 # ring membership passed 205: ok 4921 # correct SSSR count 205: ok 4922 # ring membership passed 205: ok 4923 # correct SSSR count 205: ok 4924 # ring membership passed 205: ok 4925 # correct SSSR count 205: ok 4926 # ring membership passed 205: ok 4927 # correct SSSR count 205: ok 4928 # ring membership passed 205: ok 4929 # correct SSSR count 205: ok 4930 # ring membership passed 205: ok 4931 # correct SSSR count 205: ok 4932 # ring membership passed 205: ok 4933 # correct ring bond data 205: ok 4934 # correct ring bond data 205: ok 4935 # correct ring bond data 205: ok 4936 # correct ring bond data 205: ok 4937 # correct ring bond data 205: ok 4938 # correct ring bond data 205: ok 4939 # correct ring bond data 205: ok 4940 # correct ring bond data 205: ok 4941 # correct ring bond data 205: ok 4942 # correct ring bond data 205: ok 4943 # correct ring bond data 205: ok 4944 # correct ring bond data 205: ok 4945 # correct ring bond data 205: ok 4946 # correct ring bond data 205: ok 4947 # correct ring bond data 205: ok 4948 # correct ring bond data 205: ok 4949 # correct ring bond data 205: ok 4950 # correct ring bond data 205: ok 4951 # correct ring bond data 205: ok 4952 # SSSR size matches reference 205: ok 4953 # correct SSSR count 205: ok 4954 # ring membership passed 205: ok 4955 # correct SSSR count 205: ok 4956 # ring membership passed 205: ok 4957 # correct SSSR count 205: ok 4958 # ring membership passed 205: ok 4959 # correct SSSR count 205: ok 4960 # ring membership passed 205: ok 4961 # correct SSSR count 205: ok 4962 # ring membership passed 205: ok 4963 # correct SSSR count 205: ok 4964 # ring membership passed 205: ok 4965 # correct SSSR count 205: ok 4966 # ring membership passed 205: ok 4967 # correct SSSR count 205: ok 4968 # ring membership passed 205: ok 4969 # correct SSSR count 205: ok 4970 # ring membership passed 205: ok 4971 # correct SSSR count 205: ok 4972 # ring membership passed 205: ok 4973 # correct SSSR count 205: ok 4974 # ring membership passed 205: ok 4975 # correct SSSR count 205: ok 4976 # ring membership passed 205: ok 4977 # correct SSSR count 205: ok 4978 # ring membership passed 205: ok 4979 # correct SSSR count 205: ok 4980 # ring membership passed 205: ok 4981 # correct SSSR count 205: ok 4982 # ring membership passed 205: ok 4983 # correct SSSR count 205: ok 4984 # ring membership passed 205: ok 4985 # correct SSSR count 205: ok 4986 # ring membership passed 205: ok 4987 # correct SSSR count 205: ok 4988 # ring membership passed 205: ok 4989 # correct ring bond data 205: ok 4990 # correct ring bond data 205: ok 4991 # correct ring bond data 205: ok 4992 # correct ring bond data 205: ok 4993 # correct ring bond data 205: ok 4994 # correct ring bond data 205: ok 4995 # correct ring bond data 205: ok 4996 # correct ring bond data 205: ok 4997 # correct ring bond data 205: ok 4998 # correct ring bond data 205: ok 4999 # correct ring bond data 205: ok 5000 # correct ring bond data 205: ok 5001 # correct ring bond data 205: ok 5002 # correct ring bond data 205: ok 5003 # correct ring bond data 205: ok 5004 # correct ring bond data 205: ok 5005 # correct ring bond data 205: ok 5006 # correct ring bond data 205: ok 5007 # correct ring bond data 205: ok 5008 # SSSR size matches reference 205: ok 5009 # correct SSSR count 205: ok 5010 # ring membership passed 205: ok 5011 # correct SSSR count 205: ok 5012 # ring membership passed 205: ok 5013 # correct SSSR count 205: ok 5014 # ring membership passed 205: ok 5015 # correct SSSR count 205: ok 5016 # ring membership passed 205: ok 5017 # correct SSSR count 205: ok 5018 # ring membership passed 205: ok 5019 # correct SSSR count 205: ok 5020 # ring membership passed 205: ok 5021 # correct SSSR count 205: ok 5022 # ring membership passed 205: ok 5023 # correct SSSR count 205: ok 5024 # ring membership passed 205: ok 5025 # correct SSSR count 205: ok 5026 # ring membership passed 205: ok 5027 # correct SSSR count 205: ok 5028 # ring membership passed 205: ok 5029 # correct SSSR count 205: ok 5030 # ring membership passed 205: ok 5031 # correct SSSR count 205: ok 5032 # ring membership passed 205: ok 5033 # correct SSSR count 205: ok 5034 # ring membership passed 205: ok 5035 # correct SSSR count 205: ok 5036 # ring membership passed 205: ok 5037 # correct SSSR count 205: ok 5038 # ring membership passed 205: ok 5039 # correct SSSR count 205: ok 5040 # ring membership passed 205: ok 5041 # correct SSSR count 205: ok 5042 # ring membership passed 205: ok 5043 # correct SSSR count 205: ok 5044 # ring membership passed 205: ok 5045 # correct ring bond data 205: ok 5046 # correct ring bond data 205: ok 5047 # correct ring bond data 205: ok 5048 # correct ring bond data 205: ok 5049 # correct ring bond data 205: ok 5050 # correct ring bond data 205: ok 5051 # correct ring bond data 205: ok 5052 # correct ring bond data 205: ok 5053 # correct ring bond data 205: ok 5054 # correct ring bond data 205: ok 5055 # correct ring bond data 205: ok 5056 # correct ring bond data 205: ok 5057 # correct ring bond data 205: ok 5058 # correct ring bond data 205: ok 5059 # correct ring bond data 205: ok 5060 # correct ring bond data 205: ok 5061 # correct ring bond data 205: ok 5062 # correct ring bond data 205: ok 5063 # correct ring bond data 205: ok 5064 # correct ring bond data 205: ok 5065 # SSSR size matches reference 205: ok 5066 # correct SSSR count 205: ok 5067 # ring membership passed 205: ok 5068 # correct SSSR count 205: ok 5069 # ring membership passed 205: ok 5070 # correct SSSR count 205: ok 5071 # ring membership passed 205: ok 5072 # correct SSSR count 205: ok 5073 # ring membership passed 205: ok 5074 # correct SSSR count 205: ok 5075 # ring membership passed 205: ok 5076 # correct SSSR count 205: ok 5077 # ring membership passed 205: ok 5078 # correct SSSR count 205: ok 5079 # ring membership passed 205: ok 5080 # correct SSSR count 205: ok 5081 # ring membership passed 205: ok 5082 # correct SSSR count 205: ok 5083 # ring membership passed 205: ok 5084 # correct SSSR count 205: ok 5085 # ring membership passed 205: ok 5086 # correct SSSR count 205: ok 5087 # ring membership passed 205: ok 5088 # correct SSSR count 205: ok 5089 # ring membership passed 205: ok 5090 # correct SSSR count 205: ok 5091 # ring membership passed 205: ok 5092 # correct SSSR count 205: ok 5093 # ring membership passed 205: ok 5094 # correct SSSR count 205: ok 5095 # ring membership passed 205: ok 5096 # correct SSSR count 205: ok 5097 # ring membership passed 205: ok 5098 # correct SSSR count 205: ok 5099 # ring membership passed 205: ok 5100 # correct SSSR count 205: ok 5101 # ring membership passed 205: ok 5102 # correct SSSR count 205: ok 5103 # ring membership passed 205: ok 5104 # correct ring bond data 205: ok 5105 # correct ring bond data 205: ok 5106 # correct ring bond data 205: ok 5107 # correct ring bond data 205: ok 5108 # correct ring bond data 205: ok 5109 # correct ring bond data 205: ok 5110 # correct ring bond data 205: ok 5111 # correct ring bond data 205: ok 5112 # correct ring bond data 205: ok 5113 # correct ring bond data 205: ok 5114 # correct ring bond data 205: ok 5115 # correct ring bond data 205: ok 5116 # correct ring bond data 205: ok 5117 # correct ring bond data 205: ok 5118 # correct ring bond data 205: ok 5119 # correct ring bond data 205: ok 5120 # correct ring bond data 205: ok 5121 # correct ring bond data 205: ok 5122 # correct ring bond data 205: ok 5123 # SSSR size matches reference 205: ok 5124 # correct SSSR count 205: ok 5125 # ring membership passed 205: ok 5126 # correct SSSR count 205: ok 5127 # ring membership passed 205: ok 5128 # correct SSSR count 205: ok 5129 # ring membership passed 205: ok 5130 # correct SSSR count 205: ok 5131 # ring membership passed 205: ok 5132 # correct SSSR count 205: ok 5133 # ring membership passed 205: ok 5134 # correct SSSR count 205: ok 5135 # ring membership passed 205: ok 5136 # correct SSSR count 205: ok 5137 # ring membership passed 205: ok 5138 # correct SSSR count 205: ok 5139 # ring membership passed 205: ok 5140 # correct SSSR count 205: ok 5141 # ring membership passed 205: ok 5142 # correct SSSR count 205: ok 5143 # ring membership passed 205: ok 5144 # correct SSSR count 205: ok 5145 # ring membership passed 205: ok 5146 # correct SSSR count 205: ok 5147 # ring membership passed 205: ok 5148 # correct SSSR count 205: ok 5149 # ring membership passed 205: ok 5150 # correct SSSR count 205: ok 5151 # ring membership passed 205: ok 5152 # correct SSSR count 205: ok 5153 # ring membership passed 205: ok 5154 # correct SSSR count 205: ok 5155 # ring membership passed 205: ok 5156 # correct SSSR count 205: ok 5157 # ring membership passed 205: ok 5158 # correct SSSR count 205: ok 5159 # ring membership passed 205: ok 5160 # correct ring bond data 205: ok 5161 # correct ring bond data 205: ok 5162 # correct ring bond data 205: ok 5163 # correct ring bond data 205: ok 5164 # correct ring bond data 205: ok 5165 # correct ring bond data 205: ok 5166 # correct ring bond data 205: ok 5167 # correct ring bond data 205: ok 5168 # correct ring bond data 205: ok 5169 # correct ring bond data 205: ok 5170 # correct ring bond data 205: ok 5171 # correct ring bond data 205: ok 5172 # correct ring bond data 205: ok 5173 # correct ring bond data 205: ok 5174 # correct ring bond data 205: ok 5175 # correct ring bond data 205: ok 5176 # correct ring bond data 205: ok 5177 # correct ring bond data 205: ok 5178 # correct ring bond data 205: ok 5179 # correct ring bond data 205: ok 5180 # correct ring bond data 205: ok 5181 # SSSR size matches reference 205: ok 5182 # correct SSSR count 205: ok 5183 # ring membership passed 205: ok 5184 # correct SSSR count 205: ok 5185 # ring membership passed 205: ok 5186 # correct SSSR count 205: ok 5187 # ring membership passed 205: ok 5188 # correct SSSR count 205: ok 5189 # ring membership passed 205: ok 5190 # correct SSSR count 205: ok 5191 # ring membership passed 205: ok 5192 # correct SSSR count 205: ok 5193 # ring membership passed 205: ok 5194 # correct SSSR count 205: ok 5195 # ring membership passed 205: ok 5196 # correct SSSR count 205: ok 5197 # ring membership passed 205: ok 5198 # correct SSSR count 205: ok 5199 # ring membership passed 205: ok 5200 # correct SSSR count 205: ok 5201 # ring membership passed 205: ok 5202 # correct SSSR count 205: ok 5203 # ring membership passed 205: ok 5204 # correct SSSR count 205: ok 5205 # ring membership passed 205: ok 5206 # correct SSSR count 205: ok 5207 # ring membership passed 205: ok 5208 # correct SSSR count 205: ok 5209 # ring membership passed 205: ok 5210 # correct SSSR count 205: ok 5211 # ring membership passed 205: ok 5212 # correct SSSR count 205: ok 5213 # ring membership passed 205: ok 5214 # correct SSSR count 205: ok 5215 # ring membership passed 205: ok 5216 # correct SSSR count 205: ok 5217 # ring membership passed 205: ok 5218 # correct SSSR count 205: ok 5219 # ring membership passed 205: ok 5220 # correct SSSR count 205: ok 5221 # ring membership passed 205: ok 5222 # correct ring bond data 205: ok 5223 # correct ring bond data 205: ok 5224 # correct ring bond data 205: ok 5225 # correct ring bond data 205: ok 5226 # correct ring bond data 205: ok 5227 # correct ring bond data 205: ok 5228 # correct ring bond data 205: ok 5229 # correct ring bond data 205: ok 5230 # correct ring bond data 205: ok 5231 # correct ring bond data 205: ok 5232 # correct ring bond data 205: ok 5233 # correct ring bond data 205: ok 5234 # SSSR size matches reference 205: ok 5235 # correct SSSR count 205: ok 5236 # ring membership passed 205: ok 5237 # correct SSSR count 205: ok 5238 # ring membership passed 205: ok 5239 # correct SSSR count 205: ok 5240 # ring membership passed 205: ok 5241 # correct SSSR count 205: ok 5242 # ring membership passed 205: ok 5243 # correct SSSR count 205: ok 5244 # ring membership passed 205: ok 5245 # correct SSSR count 205: ok 5246 # ring membership passed 205: ok 5247 # correct SSSR count 205: ok 5248 # ring membership passed 205: ok 5249 # correct SSSR count 205: ok 5250 # ring membership passed 205: ok 5251 # correct SSSR count 205: ok 5252 # ring membership passed 205: ok 5253 # correct SSSR count 205: ok 5254 # ring membership passed 205: ok 5255 # correct SSSR count 205: ok 5256 # ring membership passed 205: ok 5257 # correct SSSR count 205: ok 5258 # ring membership passed 205: ok 5259 # correct ring bond data 205: ok 5260 # correct ring bond data 205: ok 5261 # correct ring bond data 205: ok 5262 # correct ring bond data 205: ok 5263 # correct ring bond data 205: ok 5264 # correct ring bond data 205: ok 5265 # correct ring bond data 205: ok 5266 # correct ring bond data 205: ok 5267 # correct ring bond data 205: ok 5268 # correct ring bond data 205: ok 5269 # correct ring bond data 205: ok 5270 # correct ring bond data 205: ok 5271 # SSSR size matches reference 205: ok 5272 # correct SSSR count 205: ok 5273 # ring membership passed 205: ok 5274 # correct SSSR count 205: ok 5275 # ring membership passed 205: ok 5276 # correct SSSR count 205: ok 5277 # ring membership passed 205: ok 5278 # correct SSSR count 205: ok 5279 # ring membership passed 205: ok 5280 # correct SSSR count 205: ok 5281 # ring membership passed 205: ok 5282 # correct SSSR count 205: ok 5283 # ring membership passed 205: ok 5284 # correct SSSR count 205: ok 5285 # ring membership passed 205: ok 5286 # correct SSSR count 205: ok 5287 # ring membership passed 205: ok 5288 # correct SSSR count 205: ok 5289 # ring membership passed 205: ok 5290 # correct SSSR count 205: ok 5291 # ring membership passed 205: ok 5292 # correct SSSR count 205: ok 5293 # ring membership passed 205: ok 5294 # correct SSSR count 205: ok 5295 # ring membership passed 205: ok 5296 # correct ring bond data 205: ok 5297 # correct ring bond data 205: ok 5298 # correct ring bond data 205: ok 5299 # correct ring bond data 205: ok 5300 # correct ring bond data 205: ok 5301 # correct ring bond data 205: ok 5302 # correct ring bond data 205: ok 5303 # correct ring bond data 205: ok 5304 # correct ring bond data 205: ok 5305 # correct ring bond data 205: ok 5306 # correct ring bond data 205: ok 5307 # correct ring bond data 205: ok 5308 # correct ring bond data 205: ok 5309 # correct ring bond data 205: ok 5310 # correct ring bond data 205: ok 5311 # correct ring bond data 205: ok 5312 # correct ring bond data 205: ok 5313 # correct ring bond data 205: ok 5314 # correct ring bond data 205: ok 5315 # correct ring bond data 205: ok 5316 # correct ring bond data 205: ok 5317 # SSSR size matches reference 205: ok 5318 # correct SSSR count 205: ok 5319 # ring membership passed 205: ok 5320 # correct SSSR count 205: ok 5321 # ring membership passed 205: ok 5322 # correct SSSR count 205: ok 5323 # ring membership passed 205: ok 5324 # correct SSSR count 205: ok 5325 # ring membership passed 205: ok 5326 # correct SSSR count 205: ok 5327 # ring membership passed 205: ok 5328 # correct SSSR count 205: ok 5329 # ring membership passed 205: ok 5330 # correct SSSR count 205: ok 5331 # ring membership passed 205: ok 5332 # correct SSSR count 205: ok 5333 # ring membership passed 205: ok 5334 # correct SSSR count 205: ok 5335 # ring membership passed 205: ok 5336 # correct SSSR count 205: ok 5337 # ring membership passed 205: ok 5338 # correct SSSR count 205: ok 5339 # ring membership passed 205: ok 5340 # correct SSSR count 205: ok 5341 # ring membership passed 205: ok 5342 # correct SSSR count 205: ok 5343 # ring membership passed 205: ok 5344 # correct SSSR count 205: ok 5345 # ring membership passed 205: ok 5346 # correct SSSR count 205: ok 5347 # ring membership passed 205: ok 5348 # correct SSSR count 205: ok 5349 # ring membership passed 205: ok 5350 # correct SSSR count 205: ok 5351 # ring membership passed 205: ok 5352 # correct SSSR count 205: ok 5353 # ring membership passed 205: ok 5354 # correct SSSR count 205: ok 5355 # ring membership passed 205: ok 5356 # correct SSSR count 205: ok 5357 # ring membership passed 205: ok 5358 # correct ring bond data 205: ok 5359 # correct ring bond data 205: ok 5360 # correct ring bond data 205: ok 5361 # correct ring bond data 205: ok 5362 # correct ring bond data 205: ok 5363 # correct ring bond data 205: ok 5364 # correct ring bond data 205: ok 5365 # correct ring bond data 205: ok 5366 # correct ring bond data 205: ok 5367 # correct ring bond data 205: ok 5368 # correct ring bond data 205: ok 5369 # correct ring bond data 205: ok 5370 # correct ring bond data 205: ok 5371 # correct ring bond data 205: ok 5372 # correct ring bond data 205: ok 5373 # correct ring bond data 205: ok 5374 # correct ring bond data 205: ok 5375 # correct ring bond data 205: ok 5376 # correct ring bond data 205: ok 5377 # correct ring bond data 205: ok 5378 # correct ring bond data 205: ok 5379 # SSSR size matches reference 205: ok 5380 # correct SSSR count 205: ok 5381 # ring membership passed 205: ok 5382 # correct SSSR count 205: ok 5383 # ring membership passed 205: ok 5384 # correct SSSR count 205: ok 5385 # ring membership passed 205: ok 5386 # correct SSSR count 205: ok 5387 # ring membership passed 205: ok 5388 # correct SSSR count 205: ok 5389 # ring membership passed 205: ok 5390 # correct SSSR count 205: ok 5391 # ring membership passed 205: ok 5392 # correct SSSR count 205: ok 5393 # ring membership passed 205: ok 5394 # correct SSSR count 205: ok 5395 # ring membership passed 205: ok 5396 # correct SSSR count 205: ok 5397 # ring membership passed 205: ok 5398 # correct SSSR count 205: ok 5399 # ring membership passed 205: ok 5400 # correct SSSR count 205: ok 5401 # ring membership passed 205: ok 5402 # correct SSSR count 205: ok 5403 # ring membership passed 205: ok 5404 # correct SSSR count 205: ok 5405 # ring membership passed 205: ok 5406 # correct SSSR count 205: ok 5407 # ring membership passed 205: ok 5408 # correct SSSR count 205: ok 5409 # ring membership passed 205: ok 5410 # correct SSSR count 205: ok 5411 # ring membership passed 205: ok 5412 # correct SSSR count 205: ok 5413 # ring membership passed 205: ok 5414 # correct SSSR count 205: ok 5415 # ring membership passed 205: ok 5416 # correct SSSR count 205: ok 5417 # ring membership passed 205: ok 5418 # correct SSSR count 205: ok 5419 # ring membership passed 205: ok 5420 # correct ring bond data 205: ok 5421 # correct ring bond data 205: ok 5422 # correct ring bond data 205: ok 5423 # correct ring bond data 205: ok 5424 # correct ring bond data 205: ok 5425 # correct ring bond data 205: ok 5426 # correct ring bond data 205: ok 5427 # correct ring bond data 205: ok 5428 # correct ring bond data 205: ok 5429 # correct ring bond data 205: ok 5430 # correct ring bond data 205: ok 5431 # correct ring bond data 205: ok 5432 # correct ring bond data 205: ok 5433 # correct ring bond data 205: ok 5434 # correct ring bond data 205: ok 5435 # SSSR size matches reference 205: ok 5436 # correct SSSR count 205: ok 5437 # ring membership passed 205: ok 5438 # correct SSSR count 205: ok 5439 # ring membership passed 205: ok 5440 # correct SSSR count 205: ok 5441 # ring membership passed 205: ok 5442 # correct SSSR count 205: ok 5443 # ring membership passed 205: ok 5444 # correct SSSR count 205: ok 5445 # ring membership passed 205: ok 5446 # correct SSSR count 205: ok 5447 # ring membership passed 205: ok 5448 # correct SSSR count 205: ok 5449 # ring membership passed 205: ok 5450 # correct SSSR count 205: ok 5451 # ring membership passed 205: ok 5452 # correct SSSR count 205: ok 5453 # ring membership passed 205: ok 5454 # correct SSSR count 205: ok 5455 # ring membership passed 205: ok 5456 # correct SSSR count 205: ok 5457 # ring membership passed 205: ok 5458 # correct SSSR count 205: ok 5459 # ring membership passed 205: ok 5460 # correct SSSR count 205: ok 5461 # ring membership passed 205: ok 5462 # correct SSSR count 205: ok 5463 # ring membership passed 205: ok 5464 # correct SSSR count 205: ok 5465 # ring membership passed 205: ok 5466 # correct ring bond data 205: ok 5467 # correct ring bond data 205: ok 5468 # correct ring bond data 205: ok 5469 # correct ring bond data 205: ok 5470 # correct ring bond data 205: ok 5471 # correct ring bond data 205: ok 5472 # correct ring bond data 205: ok 5473 # correct ring bond data 205: ok 5474 # correct ring bond data 205: ok 5475 # correct ring bond data 205: ok 5476 # correct ring bond data 205: ok 5477 # correct ring bond data 205: ok 5478 # correct ring bond data 205: ok 5479 # correct ring bond data 205: ok 5480 # correct ring bond data 205: ok 5481 # correct ring bond data 205: ok 5482 # correct ring bond data 205: ok 5483 # correct ring bond data 205: ok 5484 # correct ring bond data 205: ok 5485 # SSSR size matches reference 205: ok 5486 # correct SSSR count 205: ok 5487 # ring membership passed 205: ok 5488 # correct SSSR count 205: ok 5489 # ring membership passed 205: ok 5490 # correct SSSR count 205: ok 5491 # ring membership passed 205: ok 5492 # correct SSSR count 205: ok 5493 # ring membership passed 205: ok 5494 # correct SSSR count 205: ok 5495 # ring membership passed 205: ok 5496 # correct SSSR count 205: ok 5497 # ring membership passed 205: ok 5498 # correct SSSR count 205: ok 5499 # ring membership passed 205: ok 5500 # correct SSSR count 205: ok 5501 # ring membership passed 205: ok 5502 # correct SSSR count 205: ok 5503 # ring membership passed 205: ok 5504 # correct SSSR count 205: ok 5505 # ring membership passed 205: ok 5506 # correct SSSR count 205: ok 5507 # ring membership passed 205: ok 5508 # correct SSSR count 205: ok 5509 # ring membership passed 205: ok 5510 # correct SSSR count 205: ok 5511 # ring membership passed 205: ok 5512 # correct SSSR count 205: ok 5513 # ring membership passed 205: ok 5514 # correct SSSR count 205: ok 5515 # ring membership passed 205: ok 5516 # correct SSSR count 205: ok 5517 # ring membership passed 205: ok 5518 # correct SSSR count 205: ok 5519 # ring membership passed 205: ok 5520 # correct SSSR count 205: ok 5521 # ring membership passed 205: ok 5522 # correct SSSR count 205: ok 5523 # ring membership passed 205: ok 5524 # correct ring bond data 205: ok 5525 # correct ring bond data 205: ok 5526 # correct ring bond data 205: ok 5527 # correct ring bond data 205: ok 5528 # correct ring bond data 205: ok 5529 # correct ring bond data 205: ok 5530 # correct ring bond data 205: ok 5531 # correct ring bond data 205: ok 5532 # correct ring bond data 205: ok 5533 # correct ring bond data 205: ok 5534 # correct ring bond data 205: ok 5535 # correct ring bond data 205: ok 5536 # correct ring bond data 205: ok 5537 # correct ring bond data 205: ok 5538 # correct ring bond data 205: ok 5539 # correct ring bond data 205: ok 5540 # correct ring bond data 205: ok 5541 # correct ring bond data 205: ok 5542 # correct ring bond data 205: ok 5543 # correct ring bond data 205: ok 5544 # SSSR size matches reference 205: ok 5545 # correct SSSR count 205: ok 5546 # ring membership passed 205: ok 5547 # correct SSSR count 205: ok 5548 # ring membership passed 205: ok 5549 # correct SSSR count 205: ok 5550 # ring membership passed 205: ok 5551 # correct SSSR count 205: ok 5552 # ring membership passed 205: ok 5553 # correct SSSR count 205: ok 5554 # ring membership passed 205: ok 5555 # correct SSSR count 205: ok 5556 # ring membership passed 205: ok 5557 # correct SSSR count 205: ok 5558 # ring membership passed 205: ok 5559 # correct SSSR count 205: ok 5560 # ring membership passed 205: ok 5561 # correct SSSR count 205: ok 5562 # ring membership passed 205: ok 5563 # correct SSSR count 205: ok 5564 # ring membership passed 205: ok 5565 # correct SSSR count 205: ok 5566 # ring membership passed 205: ok 5567 # correct SSSR count 205: ok 5568 # ring membership passed 205: ok 5569 # correct SSSR count 205: ok 5570 # ring membership passed 205: ok 5571 # correct SSSR count 205: ok 5572 # ring membership passed 205: ok 5573 # correct SSSR count 205: ok 5574 # ring membership passed 205: ok 5575 # correct SSSR count 205: ok 5576 # ring membership passed 205: ok 5577 # correct SSSR count 205: ok 5578 # ring membership passed 205: ok 5579 # correct SSSR count 205: ok 5580 # ring membership passed 205: ok 5581 # correct SSSR count 205: ok 5582 # ring membership passed 205: ok 5583 # correct SSSR count 205: ok 5584 # ring membership passed 205: ok 5585 # correct ring bond data 205: ok 5586 # correct ring bond data 205: ok 5587 # correct ring bond data 205: ok 5588 # correct ring bond data 205: ok 5589 # correct ring bond data 205: ok 5590 # correct ring bond data 205: ok 5591 # correct ring bond data 205: ok 5592 # correct ring bond data 205: ok 5593 # correct ring bond data 205: ok 5594 # correct ring bond data 205: ok 5595 # correct ring bond data 205: ok 5596 # correct ring bond data 205: ok 5597 # correct ring bond data 205: ok 5598 # correct ring bond data 205: ok 5599 # correct ring bond data 205: ok 5600 # correct ring bond data 205: ok 5601 # correct ring bond data 205: ok 5602 # correct ring bond data 205: ok 5603 # correct ring bond data 205: ok 5604 # correct ring bond data 205: ok 5605 # correct ring bond data 205: ok 5606 # SSSR size matches reference 205: ok 5607 # correct SSSR count 205: ok 5608 # ring membership passed 205: ok 5609 # correct SSSR count 205: ok 5610 # ring membership passed 205: ok 5611 # correct SSSR count 205: ok 5612 # ring membership passed 205: ok 5613 # correct SSSR count 205: ok 5614 # ring membership passed 205: ok 5615 # correct SSSR count 205: ok 5616 # ring membership passed 205: ok 5617 # correct SSSR count 205: ok 5618 # ring membership passed 205: ok 5619 # correct SSSR count 205: ok 5620 # ring membership passed 205: ok 5621 # correct SSSR count 205: ok 5622 # ring membership passed 205: ok 5623 # correct SSSR count 205: ok 5624 # ring membership passed 205: ok 5625 # correct SSSR count 205: ok 5626 # ring membership passed 205: ok 5627 # correct SSSR count 205: ok 5628 # ring membership passed 205: ok 5629 # correct SSSR count 205: ok 5630 # ring membership passed 205: ok 5631 # correct SSSR count 205: ok 5632 # ring membership passed 205: ok 5633 # correct SSSR count 205: ok 5634 # ring membership passed 205: ok 5635 # correct SSSR count 205: ok 5636 # ring membership passed 205: ok 5637 # correct SSSR count 205: ok 5638 # ring membership passed 205: ok 5639 # correct SSSR count 205: ok 5640 # ring membership passed 205: ok 5641 # correct SSSR count 205: ok 5642 # ring membership passed 205: ok 5643 # correct SSSR count 205: ok 5644 # ring membership passed 205: ok 5645 # correct SSSR count 205: ok 5646 # ring membership passed 205: ok 5647 # correct SSSR count 205: ok 5648 # ring membership passed 205: ok 5649 # correct ring bond data 205: ok 5650 # correct ring bond data 205: ok 5651 # correct ring bond data 205: ok 5652 # correct ring bond data 205: ok 5653 # correct ring bond data 205: ok 5654 # correct ring bond data 205: ok 5655 # correct ring bond data 205: ok 5656 # correct ring bond data 205: ok 5657 # correct ring bond data 205: ok 5658 # correct ring bond data 205: ok 5659 # correct ring bond data 205: ok 5660 # correct ring bond data 205: ok 5661 # correct ring bond data 205: ok 5662 # correct ring bond data 205: ok 5663 # correct ring bond data 205: ok 5664 # correct ring bond data 205: ok 5665 # correct ring bond data 205: ok 5666 # correct ring bond data 205: ok 5667 # correct ring bond data 205: ok 5668 # SSSR size matches reference 205: ok 5669 # correct SSSR count 205: ok 5670 # ring membership passed 205: ok 5671 # correct SSSR count 205: ok 5672 # ring membership passed 205: ok 5673 # correct SSSR count 205: ok 5674 # ring membership passed 205: ok 5675 # correct SSSR count 205: ok 5676 # ring membership passed 205: ok 5677 # correct SSSR count 205: ok 5678 # ring membership passed 205: ok 5679 # correct SSSR count 205: ok 5680 # ring membership passed 205: ok 5681 # correct SSSR count 205: ok 5682 # ring membership passed 205: ok 5683 # correct SSSR count 205: ok 5684 # ring membership passed 205: ok 5685 # correct SSSR count 205: ok 5686 # ring membership passed 205: ok 5687 # correct SSSR count 205: ok 5688 # ring membership passed 205: ok 5689 # correct SSSR count 205: ok 5690 # ring membership passed 205: ok 5691 # correct SSSR count 205: ok 5692 # ring membership passed 205: ok 5693 # correct SSSR count 205: ok 5694 # ring membership passed 205: ok 5695 # correct SSSR count 205: ok 5696 # ring membership passed 205: ok 5697 # correct SSSR count 205: ok 5698 # ring membership passed 205: ok 5699 # correct SSSR count 205: ok 5700 # ring membership passed 205: ok 5701 # correct SSSR count 205: ok 5702 # ring membership passed 205: ok 5703 # correct SSSR count 205: ok 5704 # ring membership passed 205: ok 5705 # correct SSSR count 205: ok 5706 # ring membership passed 205: ok 5707 # correct ring bond data 205: ok 5708 # correct ring bond data 205: ok 5709 # correct ring bond data 205: ok 5710 # correct ring bond data 205: ok 5711 # correct ring bond data 205: ok 5712 # correct ring bond data 205: ok 5713 # correct ring bond data 205: ok 5714 # correct ring bond data 205: ok 5715 # correct ring bond data 205: ok 5716 # correct ring bond data 205: ok 5717 # correct ring bond data 205: ok 5718 # correct ring bond data 205: ok 5719 # correct ring bond data 205: ok 5720 # correct ring bond data 205: ok 5721 # correct ring bond data 205: ok 5722 # correct ring bond data 205: ok 5723 # correct ring bond data 205: ok 5724 # correct ring bond data 205: ok 5725 # correct ring bond data 205: ok 5726 # correct ring bond data 205: ok 5727 # correct ring bond data 205: ok 5728 # correct ring bond data 205: ok 5729 # SSSR size matches reference 205: ok 5730 # correct SSSR count 205: ok 5731 # ring membership passed 205: ok 5732 # correct SSSR count 205: ok 5733 # ring membership passed 205: ok 5734 # correct SSSR count 205: ok 5735 # ring membership passed 205: ok 5736 # correct SSSR count 205: ok 5737 # ring membership passed 205: ok 5738 # correct SSSR count 205: ok 5739 # ring membership passed 205: ok 5740 # correct SSSR count 205: ok 5741 # ring membership passed 205: ok 5742 # correct SSSR count 205: ok 5743 # ring membership passed 205: ok 5744 # correct SSSR count 205: ok 5745 # ring membership passed 205: ok 5746 # correct SSSR count 205: ok 5747 # ring membership passed 205: ok 5748 # correct SSSR count 205: ok 5749 # ring membership passed 205: ok 5750 # correct SSSR count 205: ok 5751 # ring membership passed 205: ok 5752 # correct SSSR count 205: ok 5753 # ring membership passed 205: ok 5754 # correct SSSR count 205: ok 5755 # ring membership passed 205: ok 5756 # correct SSSR count 205: ok 5757 # ring membership passed 205: ok 5758 # correct SSSR count 205: ok 5759 # ring membership passed 205: ok 5760 # correct SSSR count 205: ok 5761 # ring membership passed 205: ok 5762 # correct SSSR count 205: ok 5763 # ring membership passed 205: ok 5764 # correct SSSR count 205: ok 5765 # ring membership passed 205: ok 5766 # correct SSSR count 205: ok 5767 # ring membership passed 205: ok 5768 # correct SSSR count 205: ok 5769 # ring membership passed 205: ok 5770 # correct SSSR count 205: ok 5771 # ring membership passed 205: ok 5772 # correct SSSR count 205: ok 5773 # ring membership passed 205: ok 5774 # correct ring bond data 205: ok 5775 # correct ring bond data 205: ok 5776 # correct ring bond data 205: ok 5777 # correct ring bond data 205: ok 5778 # correct ring bond data 205: ok 5779 # correct ring bond data 205: ok 5780 # correct ring bond data 205: ok 5781 # correct ring bond data 205: ok 5782 # correct ring bond data 205: ok 5783 # correct ring bond data 205: ok 5784 # correct ring bond data 205: ok 5785 # correct ring bond data 205: ok 5786 # correct ring bond data 205: ok 5787 # correct ring bond data 205: ok 5788 # SSSR size matches reference 205: ok 5789 # correct SSSR count 205: ok 5790 # ring membership passed 205: ok 5791 # correct SSSR count 205: ok 5792 # ring membership passed 205: ok 5793 # correct SSSR count 205: ok 5794 # ring membership passed 205: ok 5795 # correct SSSR count 205: ok 5796 # ring membership passed 205: ok 5797 # correct SSSR count 205: ok 5798 # ring membership passed 205: ok 5799 # correct SSSR count 205: ok 5800 # ring membership passed 205: ok 5801 # correct SSSR count 205: ok 5802 # ring membership passed 205: ok 5803 # correct SSSR count 205: ok 5804 # ring membership passed 205: ok 5805 # correct SSSR count 205: ok 5806 # ring membership passed 205: ok 5807 # correct SSSR count 205: ok 5808 # ring membership passed 205: ok 5809 # correct SSSR count 205: ok 5810 # ring membership passed 205: ok 5811 # correct SSSR count 205: ok 5812 # ring membership passed 205: ok 5813 # correct SSSR count 205: ok 5814 # ring membership passed 205: ok 5815 # correct SSSR count 205: ok 5816 # ring membership passed 205: ok 5817 # correct ring bond data 205: ok 5818 # correct ring bond data 205: ok 5819 # correct ring bond data 205: ok 5820 # correct ring bond data 205: ok 5821 # correct ring bond data 205: ok 5822 # correct ring bond data 205: ok 5823 # correct ring bond data 205: ok 5824 # correct ring bond data 205: ok 5825 # correct ring bond data 205: ok 5826 # correct ring bond data 205: ok 5827 # correct ring bond data 205: ok 5828 # correct ring bond data 205: ok 5829 # correct ring bond data 205: ok 5830 # correct ring bond data 205: ok 5831 # correct ring bond data 205: ok 5832 # correct ring bond data 205: ok 5833 # correct ring bond data 205: ok 5834 # correct ring bond data 205: ok 5835 # correct ring bond data 205: ok 5836 # correct ring bond data 205: ok 5837 # correct ring bond data 205: ok 5838 # correct ring bond data 205: ok 5839 # correct ring bond data 205: ok 5840 # correct ring bond data 205: ok 5841 # SSSR size matches reference 205: ok 5842 # correct SSSR count 205: ok 5843 # ring membership passed 205: ok 5844 # correct SSSR count 205: ok 5845 # ring membership passed 205: ok 5846 # correct SSSR count 205: ok 5847 # ring membership passed 205: ok 5848 # correct SSSR count 205: ok 5849 # ring membership passed 205: ok 5850 # correct SSSR count 205: ok 5851 # ring membership passed 205: ok 5852 # correct SSSR count 205: ok 5853 # ring membership passed 205: ok 5854 # correct SSSR count 205: ok 5855 # ring membership passed 205: ok 5856 # correct SSSR count 205: ok 5857 # ring membership passed 205: ok 5858 # correct SSSR count 205: ok 5859 # ring membership passed 205: ok 5860 # correct SSSR count 205: ok 5861 # ring membership passed 205: ok 5862 # correct SSSR count 205: ok 5863 # ring membership passed 205: ok 5864 # correct SSSR count 205: ok 5865 # ring membership passed 205: ok 5866 # correct SSSR count 205: ok 5867 # ring membership passed 205: ok 5868 # correct SSSR count 205: ok 5869 # ring membership passed 205: ok 5870 # correct SSSR count 205: ok 5871 # ring membership passed 205: ok 5872 # correct SSSR count 205: ok 5873 # ring membership passed 205: ok 5874 # correct SSSR count 205: ok 5875 # ring membership passed 205: ok 5876 # correct SSSR count 205: ok 5877 # ring membership passed 205: ok 5878 # correct SSSR count 205: ok 5879 # ring membership passed 205: ok 5880 # correct SSSR count 205: ok 5881 # ring membership passed 205: ok 5882 # correct SSSR count 205: ok 5883 # ring membership passed 205: ok 5884 # correct SSSR count 205: ok 5885 # ring membership passed 205: ok 5886 # correct SSSR count 205: ok 5887 # ring membership passed 205: ok 5888 # correct ring bond data 205: ok 5889 # correct ring bond data 205: ok 5890 # correct ring bond data 205: ok 5891 # correct ring bond data 205: ok 5892 # correct ring bond data 205: ok 5893 # correct ring bond data 205: ok 5894 # correct ring bond data 205: ok 5895 # correct ring bond data 205: ok 5896 # correct ring bond data 205: ok 5897 # correct ring bond data 205: ok 5898 # correct ring bond data 205: ok 5899 # correct ring bond data 205: ok 5900 # correct ring bond data 205: ok 5901 # correct ring bond data 205: ok 5902 # correct ring bond data 205: ok 5903 # correct ring bond data 205: ok 5904 # correct ring bond data 205: ok 5905 # correct ring bond data 205: ok 5906 # correct ring bond data 205: ok 5907 # SSSR size matches reference 205: ok 5908 # correct SSSR count 205: ok 5909 # ring membership passed 205: ok 5910 # correct SSSR count 205: ok 5911 # ring membership passed 205: ok 5912 # correct SSSR count 205: ok 5913 # ring membership passed 205: ok 5914 # correct SSSR count 205: ok 5915 # ring membership passed 205: ok 5916 # correct SSSR count 205: ok 5917 # ring membership passed 205: ok 5918 # correct SSSR count 205: ok 5919 # ring membership passed 205: ok 5920 # correct SSSR count 205: ok 5921 # ring membership passed 205: ok 5922 # correct SSSR count 205: ok 5923 # ring membership passed 205: ok 5924 # correct SSSR count 205: ok 5925 # ring membership passed 205: ok 5926 # correct SSSR count 205: ok 5927 # ring membership passed 205: ok 5928 # correct SSSR count 205: ok 5929 # ring membership passed 205: ok 5930 # correct SSSR count 205: ok 5931 # ring membership passed 205: ok 5932 # correct SSSR count 205: ok 5933 # ring membership passed 205: ok 5934 # correct SSSR count 205: ok 5935 # ring membership passed 205: ok 5936 # correct SSSR count 205: ok 5937 # ring membership passed 205: ok 5938 # correct SSSR count 205: ok 5939 # ring membership passed 205: ok 5940 # correct SSSR count 205: ok 5941 # ring membership passed 205: ok 5942 # correct SSSR count 205: ok 5943 # ring membership passed 205: ok 5944 # correct ring bond data 205: ok 5945 # correct ring bond data 205: ok 5946 # correct ring bond data 205: ok 5947 # correct ring bond data 205: ok 5948 # correct ring bond data 205: ok 5949 # correct ring bond data 205: ok 5950 # correct ring bond data 205: ok 5951 # correct ring bond data 205: ok 5952 # correct ring bond data 205: ok 5953 # correct ring bond data 205: ok 5954 # correct ring bond data 205: ok 5955 # correct ring bond data 205: ok 5956 # correct ring bond data 205: ok 5957 # correct ring bond data 205: ok 5958 # correct ring bond data 205: ok 5959 # correct ring bond data 205: ok 5960 # correct ring bond data 205: ok 5961 # correct ring bond data 205: ok 5962 # correct ring bond data 205: ok 5963 # correct ring bond data 205: ok 5964 # SSSR size matches reference 205: ok 5965 # correct SSSR count 205: ok 5966 # ring membership passed 205: ok 5967 # correct SSSR count 205: ok 5968 # ring membership passed 205: ok 5969 # correct SSSR count 205: ok 5970 # ring membership passed 205: ok 5971 # correct SSSR count 205: ok 5972 # ring membership passed 205: ok 5973 # correct SSSR count 205: ok 5974 # ring membership passed 205: ok 5975 # correct SSSR count 205: ok 5976 # ring membership passed 205: ok 5977 # correct SSSR count 205: ok 5978 # ring membership passed 205: ok 5979 # correct SSSR count 205: ok 5980 # ring membership passed 205: ok 5981 # correct SSSR count 205: ok 5982 # ring membership passed 205: ok 5983 # correct SSSR count 205: ok 5984 # ring membership passed 205: ok 5985 # correct SSSR count 205: ok 5986 # ring membership passed 205: ok 5987 # correct SSSR count 205: ok 5988 # ring membership passed 205: ok 5989 # correct SSSR count 205: ok 5990 # ring membership passed 205: ok 5991 # correct SSSR count 205: ok 5992 # ring membership passed 205: ok 5993 # correct SSSR count 205: ok 5994 # ring membership passed 205: ok 5995 # correct SSSR count 205: ok 5996 # ring membership passed 205: ok 5997 # correct SSSR count 205: ok 5998 # ring membership passed 205: ok 5999 # correct SSSR count 205: ok 6000 # ring membership passed 205: ok 6001 # correct ring bond data 205: ok 6002 # correct ring bond data 205: ok 6003 # correct ring bond data 205: ok 6004 # correct ring bond data 205: ok 6005 # correct ring bond data 205: ok 6006 # correct ring bond data 205: ok 6007 # correct ring bond data 205: ok 6008 # correct ring bond data 205: ok 6009 # correct ring bond data 205: ok 6010 # correct ring bond data 205: ok 6011 # correct ring bond data 205: ok 6012 # correct ring bond data 205: ok 6013 # correct ring bond data 205: ok 6014 # correct ring bond data 205: ok 6015 # correct ring bond data 205: ok 6016 # correct ring bond data 205: ok 6017 # correct ring bond data 205: ok 6018 # correct ring bond data 205: ok 6019 # correct ring bond data 205: ok 6020 # correct ring bond data 205: ok 6021 # correct ring bond data 205: ok 6022 # SSSR size matches reference 205: ok 6023 # correct SSSR count 205: ok 6024 # ring membership passed 205: ok 6025 # correct SSSR count 205: ok 6026 # ring membership passed 205: ok 6027 # correct SSSR count 205: ok 6028 # ring membership passed 205: ok 6029 # correct SSSR count 205: ok 6030 # ring membership passed 205: ok 6031 # correct SSSR count 205: ok 6032 # ring membership passed 205: ok 6033 # correct SSSR count 205: ok 6034 # ring membership passed 205: ok 6035 # correct SSSR count 205: ok 6036 # ring membership passed 205: ok 6037 # correct SSSR count 205: ok 6038 # ring membership passed 205: ok 6039 # correct SSSR count 205: ok 6040 # ring membership passed 205: ok 6041 # correct SSSR count 205: ok 6042 # ring membership passed 205: ok 6043 # correct SSSR count 205: ok 6044 # ring membership passed 205: ok 6045 # correct SSSR count 205: ok 6046 # ring membership passed 205: ok 6047 # correct SSSR count 205: ok 6048 # ring membership passed 205: ok 6049 # correct SSSR count 205: ok 6050 # ring membership passed 205: ok 6051 # correct SSSR count 205: ok 6052 # ring membership passed 205: ok 6053 # correct SSSR count 205: ok 6054 # ring membership passed 205: ok 6055 # correct SSSR count 205: ok 6056 # ring membership passed 205: ok 6057 # correct SSSR count 205: ok 6058 # ring membership passed 205: ok 6059 # correct SSSR count 205: ok 6060 # ring membership passed 205: ok 6061 # correct ring bond data 205: ok 6062 # correct ring bond data 205: ok 6063 # correct ring bond data 205: ok 6064 # correct ring bond data 205: ok 6065 # correct ring bond data 205: ok 6066 # correct ring bond data 205: ok 6067 # correct ring bond data 205: ok 6068 # correct ring bond data 205: ok 6069 # correct ring bond data 205: ok 6070 # correct ring bond data 205: ok 6071 # correct ring bond data 205: ok 6072 # correct ring bond data 205: ok 6073 # correct ring bond data 205: ok 6074 # correct ring bond data 205: ok 6075 # SSSR size matches reference 205: ok 6076 # correct SSSR count 205: ok 6077 # ring membership passed 205: ok 6078 # correct SSSR count 205: ok 6079 # ring membership passed 205: ok 6080 # correct SSSR count 205: ok 6081 # ring membership passed 205: ok 6082 # correct SSSR count 205: ok 6083 # ring membership passed 205: ok 6084 # correct SSSR count 205: ok 6085 # ring membership passed 205: ok 6086 # correct SSSR count 205: ok 6087 # ring membership passed 205: ok 6088 # correct SSSR count 205: ok 6089 # ring membership passed 205: ok 6090 # correct SSSR count 205: ok 6091 # ring membership passed 205: ok 6092 # correct SSSR count 205: ok 6093 # ring membership passed 205: ok 6094 # correct SSSR count 205: ok 6095 # ring membership passed 205: ok 6096 # correct SSSR count 205: ok 6097 # ring membership passed 205: ok 6098 # correct SSSR count 205: ok 6099 # ring membership passed 205: ok 6100 # correct SSSR count 205: ok 6101 # ring membership passed 205: ok 6102 # correct SSSR count 205: ok 6103 # ring membership passed 205: ok 6104 # correct ring bond data 205: ok 6105 # correct ring bond data 205: ok 6106 # correct ring bond data 205: ok 6107 # correct ring bond data 205: ok 6108 # correct ring bond data 205: ok 6109 # correct ring bond data 205: ok 6110 # correct ring bond data 205: ok 6111 # correct ring bond data 205: ok 6112 # correct ring bond data 205: ok 6113 # correct ring bond data 205: ok 6114 # correct ring bond data 205: ok 6115 # correct ring bond data 205: ok 6116 # correct ring bond data 205: ok 6117 # correct ring bond data 205: ok 6118 # SSSR size matches reference 205: ok 6119 # correct SSSR count 205: ok 6120 # ring membership passed 205: ok 6121 # correct SSSR count 205: ok 6122 # ring membership passed 205: ok 6123 # correct SSSR count 205: ok 6124 # ring membership passed 205: ok 6125 # correct SSSR count 205: ok 6126 # ring membership passed 205: ok 6127 # correct SSSR count 205: ok 6128 # ring membership passed 205: ok 6129 # correct SSSR count 205: ok 6130 # ring membership passed 205: ok 6131 # correct SSSR count 205: ok 6132 # ring membership passed 205: ok 6133 # correct SSSR count 205: ok 6134 # ring membership passed 205: ok 6135 # correct SSSR count 205: ok 6136 # ring membership passed 205: ok 6137 # correct SSSR count 205: ok 6138 # ring membership passed 205: ok 6139 # correct SSSR count 205: ok 6140 # ring membership passed 205: ok 6141 # correct SSSR count 205: ok 6142 # ring membership passed 205: ok 6143 # correct SSSR count 205: ok 6144 # ring membership passed 205: ok 6145 # correct SSSR count 205: ok 6146 # ring membership passed 205: ok 6147 # correct ring bond data 205: ok 6148 # correct ring bond data 205: ok 6149 # correct ring bond data 205: ok 6150 # correct ring bond data 205: ok 6151 # correct ring bond data 205: ok 6152 # correct ring bond data 205: ok 6153 # correct ring bond data 205: ok 6154 # correct ring bond data 205: ok 6155 # correct ring bond data 205: ok 6156 # correct ring bond data 205: ok 6157 # correct ring bond data 205: ok 6158 # correct ring bond data 205: ok 6159 # correct ring bond data 205: ok 6160 # correct ring bond data 205: ok 6161 # SSSR size matches reference 205: ok 6162 # correct SSSR count 205: ok 6163 # ring membership passed 205: ok 6164 # correct SSSR count 205: ok 6165 # ring membership passed 205: ok 6166 # correct SSSR count 205: ok 6167 # ring membership passed 205: ok 6168 # correct SSSR count 205: ok 6169 # ring membership passed 205: ok 6170 # correct SSSR count 205: ok 6171 # ring membership passed 205: ok 6172 # correct SSSR count 205: ok 6173 # ring membership passed 205: ok 6174 # correct SSSR count 205: ok 6175 # ring membership passed 205: ok 6176 # correct SSSR count 205: ok 6177 # ring membership passed 205: ok 6178 # correct SSSR count 205: ok 6179 # ring membership passed 205: ok 6180 # correct SSSR count 205: ok 6181 # ring membership passed 205: ok 6182 # correct SSSR count 205: ok 6183 # ring membership passed 205: ok 6184 # correct SSSR count 205: ok 6185 # ring membership passed 205: ok 6186 # correct SSSR count 205: ok 6187 # ring membership passed 205: ok 6188 # correct SSSR count 205: ok 6189 # ring membership passed 205: ok 6190 # correct ring bond data 205: ok 6191 # correct ring bond data 205: ok 6192 # correct ring bond data 205: ok 6193 # correct ring bond data 205: ok 6194 # correct ring bond data 205: ok 6195 # correct ring bond data 205: ok 6196 # correct ring bond data 205: ok 6197 # correct ring bond data 205: ok 6198 # correct ring bond data 205: ok 6199 # correct ring bond data 205: ok 6200 # correct ring bond data 205: ok 6201 # correct ring bond data 205: ok 6202 # SSSR size matches reference 205: ok 6203 # correct SSSR count 205: ok 6204 # ring membership passed 205: ok 6205 # correct SSSR count 205: ok 6206 # ring membership passed 205: ok 6207 # correct SSSR count 205: ok 6208 # ring membership passed 205: ok 6209 # correct SSSR count 205: ok 6210 # ring membership passed 205: ok 6211 # correct SSSR count 205: ok 6212 # ring membership passed 205: ok 6213 # correct SSSR count 205: ok 6214 # ring membership passed 205: ok 6215 # correct SSSR count 205: ok 6216 # ring membership passed 205: ok 6217 # correct SSSR count 205: ok 6218 # ring membership passed 205: ok 6219 # correct SSSR count 205: ok 6220 # ring membership passed 205: ok 6221 # correct SSSR count 205: ok 6222 # ring membership passed 205: ok 6223 # correct SSSR count 205: ok 6224 # ring membership passed 205: ok 6225 # correct SSSR count 205: ok 6226 # ring membership passed 205: ok 6227 # correct ring bond data 205: ok 6228 # correct ring bond data 205: ok 6229 # correct ring bond data 205: ok 6230 # correct ring bond data 205: ok 6231 # correct ring bond data 205: ok 6232 # correct ring bond data 205: ok 6233 # correct ring bond data 205: ok 6234 # correct ring bond data 205: ok 6235 # correct ring bond data 205: ok 6236 # correct ring bond data 205: ok 6237 # correct ring bond data 205: ok 6238 # correct ring bond data 205: ok 6239 # correct ring bond data 205: ok 6240 # correct ring bond data 205: ok 6241 # correct ring bond data 205: ok 6242 # correct ring bond data 205: ok 6243 # correct ring bond data 205: ok 6244 # correct ring bond data 205: ok 6245 # SSSR size matches reference 205: ok 6246 # correct SSSR count 205: ok 6247 # ring membership passed 205: ok 6248 # correct SSSR count 205: ok 6249 # ring membership passed 205: ok 6250 # correct SSSR count 205: ok 6251 # ring membership passed 205: ok 6252 # correct SSSR count 205: ok 6253 # ring membership passed 205: ok 6254 # correct SSSR count 205: ok 6255 # ring membership passed 205: ok 6256 # correct SSSR count 205: ok 6257 # ring membership passed 205: ok 6258 # correct SSSR count 205: ok 6259 # ring membership passed 205: ok 6260 # correct SSSR count 205: ok 6261 # ring membership passed 205: ok 6262 # correct SSSR count 205: ok 6263 # ring membership passed 205: ok 6264 # correct SSSR count 205: ok 6265 # ring membership passed 205: ok 6266 # correct SSSR count 205: ok 6267 # ring membership passed 205: ok 6268 # correct SSSR count 205: ok 6269 # ring membership passed 205: ok 6270 # correct SSSR count 205: ok 6271 # ring membership passed 205: ok 6272 # correct SSSR count 205: ok 6273 # ring membership passed 205: ok 6274 # correct SSSR count 205: ok 6275 # ring membership passed 205: ok 6276 # correct SSSR count 205: ok 6277 # ring membership passed 205: ok 6278 # correct SSSR count 205: ok 6279 # ring membership passed 205: ok 6280 # correct ring bond data 205: ok 6281 # correct ring bond data 205: ok 6282 # correct ring bond data 205: ok 6283 # correct ring bond data 205: ok 6284 # correct ring bond data 205: ok 6285 # correct ring bond data 205: ok 6286 # correct ring bond data 205: ok 6287 # correct ring bond data 205: ok 6288 # correct ring bond data 205: ok 6289 # correct ring bond data 205: ok 6290 # correct ring bond data 205: ok 6291 # correct ring bond data 205: ok 6292 # correct ring bond data 205: ok 6293 # correct ring bond data 205: ok 6294 # correct ring bond data 205: ok 6295 # correct ring bond data 205: ok 6296 # correct ring bond data 205: ok 6297 # correct ring bond data 205: ok 6298 # correct ring bond data 205: ok 6299 # correct ring bond data 205: ok 6300 # correct ring bond data 205: ok 6301 # correct ring bond data 205: ok 6302 # correct ring bond data 205: ok 6303 # correct ring bond data 205: ok 6304 # SSSR size matches reference 205: ok 6305 # correct SSSR count 205: ok 6306 # ring membership passed 205: ok 6307 # correct SSSR count 205: ok 6308 # ring membership passed 205: ok 6309 # correct SSSR count 205: ok 6310 # ring membership passed 205: ok 6311 # correct SSSR count 205: ok 6312 # ring membership passed 205: ok 6313 # correct SSSR count 205: ok 6314 # ring membership passed 205: ok 6315 # correct SSSR count 205: ok 6316 # ring membership passed 205: ok 6317 # correct SSSR count 205: ok 6318 # ring membership passed 205: ok 6319 # correct SSSR count 205: ok 6320 # ring membership passed 205: ok 6321 # correct SSSR count 205: ok 6322 # ring membership passed 205: ok 6323 # correct SSSR count 205: ok 6324 # ring membership passed 205: ok 6325 # correct SSSR count 205: ok 6326 # ring membership passed 205: ok 6327 # correct SSSR count 205: ok 6328 # ring membership passed 205: ok 6329 # correct SSSR count 205: ok 6330 # ring membership passed 205: ok 6331 # correct SSSR count 205: ok 6332 # ring membership passed 205: ok 6333 # correct SSSR count 205: ok 6334 # ring membership passed 205: ok 6335 # correct SSSR count 205: ok 6336 # ring membership passed 205: ok 6337 # correct SSSR count 205: ok 6338 # ring membership passed 205: ok 6339 # correct SSSR count 205: ok 6340 # ring membership passed 205: ok 6341 # correct SSSR count 205: ok 6342 # ring membership passed 205: ok 6343 # correct SSSR count 205: ok 6344 # ring membership passed 205: ok 6345 # correct SSSR count 205: ok 6346 # ring membership passed 205: ok 6347 # correct SSSR count 205: ok 6348 # ring membership passed 205: ok 6349 # correct SSSR count 205: ok 6350 # ring membership passed 205: ok 6351 # correct ring bond data 205: ok 6352 # correct ring bond data 205: ok 6353 # correct ring bond data 205: ok 6354 # correct ring bond data 205: ok 6355 # correct ring bond data 205: ok 6356 # correct ring bond data 205: ok 6357 # correct ring bond data 205: ok 6358 # correct ring bond data 205: ok 6359 # correct ring bond data 205: ok 6360 # correct ring bond data 205: ok 6361 # correct ring bond data 205: ok 6362 # correct ring bond data 205: ok 6363 # correct ring bond data 205: ok 6364 # correct ring bond data 205: ok 6365 # correct ring bond data 205: ok 6366 # correct ring bond data 205: ok 6367 # correct ring bond data 205: ok 6368 # correct ring bond data 205: ok 6369 # correct ring bond data 205: ok 6370 # correct ring bond data 205: ok 6371 # correct ring bond data 205: ok 6372 # SSSR size matches reference 205: ok 6373 # correct SSSR count 205: ok 6374 # ring membership passed 205: ok 6375 # correct SSSR count 205: ok 6376 # ring membership passed 205: ok 6377 # correct SSSR count 205: ok 6378 # ring membership passed 205: ok 6379 # correct SSSR count 205: ok 6380 # ring membership passed 205: ok 6381 # correct SSSR count 205: ok 6382 # ring membership passed 205: ok 6383 # correct SSSR count 205: ok 6384 # ring membership passed 205: ok 6385 # correct SSSR count 205: ok 6386 # ring membership passed 205: ok 6387 # correct SSSR count 205: ok 6388 # ring membership passed 205: ok 6389 # correct SSSR count 205: ok 6390 # ring membership passed 205: ok 6391 # correct SSSR count 205: ok 6392 # ring membership passed 205: ok 6393 # correct SSSR count 205: ok 6394 # ring membership passed 205: ok 6395 # correct SSSR count 205: ok 6396 # ring membership passed 205: ok 6397 # correct SSSR count 205: ok 6398 # ring membership passed 205: ok 6399 # correct SSSR count 205: ok 6400 # ring membership passed 205: ok 6401 # correct SSSR count 205: ok 6402 # ring membership passed 205: ok 6403 # correct SSSR count 205: ok 6404 # ring membership passed 205: ok 6405 # correct SSSR count 205: ok 6406 # ring membership passed 205: ok 6407 # correct SSSR count 205: ok 6408 # ring membership passed 205: ok 6409 # correct SSSR count 205: ok 6410 # ring membership passed 205: ok 6411 # correct SSSR count 205: ok 6412 # ring membership passed 205: ok 6413 # correct ring bond data 205: ok 6414 # correct ring bond data 205: ok 6415 # correct ring bond data 205: ok 6416 # correct ring bond data 205: ok 6417 # correct ring bond data 205: ok 6418 # correct ring bond data 205: ok 6419 # correct ring bond data 205: ok 6420 # correct ring bond data 205: ok 6421 # correct ring bond data 205: ok 6422 # correct ring bond data 205: ok 6423 # correct ring bond data 205: ok 6424 # correct ring bond data 205: ok 6425 # correct ring bond data 205: ok 6426 # correct ring bond data 205: ok 6427 # correct ring bond data 205: ok 6428 # correct ring bond data 205: ok 6429 # correct ring bond data 205: ok 6430 # correct ring bond data 205: ok 6431 # correct ring bond data 205: ok 6432 # correct ring bond data 205: ok 6433 # correct ring bond data 205: ok 6434 # correct ring bond data 205: ok 6435 # correct ring bond data 205: ok 6436 # correct ring bond data 205: ok 6437 # correct ring bond data 205: ok 6438 # correct ring bond data 205: ok 6439 # correct ring bond data 205: ok 6440 # SSSR size matches reference 205: ok 6441 # correct SSSR count 205: ok 6442 # ring membership passed 205: ok 6443 # correct SSSR count 205: ok 6444 # ring membership passed 205: ok 6445 # correct SSSR count 205: ok 6446 # ring membership passed 205: ok 6447 # correct SSSR count 205: ok 6448 # ring membership passed 205: ok 6449 # correct SSSR count 205: ok 6450 # ring membership passed 205: ok 6451 # correct SSSR count 205: ok 6452 # ring membership passed 205: ok 6453 # correct SSSR count 205: ok 6454 # ring membership passed 205: ok 6455 # correct SSSR count 205: ok 6456 # ring membership passed 205: ok 6457 # correct SSSR count 205: ok 6458 # ring membership passed 205: ok 6459 # correct SSSR count 205: ok 6460 # ring membership passed 205: ok 6461 # correct SSSR count 205: ok 6462 # ring membership passed 205: ok 6463 # correct SSSR count 205: ok 6464 # ring membership passed 205: ok 6465 # correct SSSR count 205: ok 6466 # ring membership passed 205: ok 6467 # correct SSSR count 205: ok 6468 # ring membership passed 205: ok 6469 # correct SSSR count 205: ok 6470 # ring membership passed 205: ok 6471 # correct SSSR count 205: ok 6472 # ring membership passed 205: ok 6473 # correct SSSR count 205: ok 6474 # ring membership passed 205: ok 6475 # correct SSSR count 205: ok 6476 # ring membership passed 205: ok 6477 # correct SSSR count 205: ok 6478 # ring membership passed 205: ok 6479 # correct SSSR count 205: ok 6480 # ring membership passed 205: ok 6481 # correct SSSR count 205: ok 6482 # ring membership passed 205: ok 6483 # correct SSSR count 205: ok 6484 # ring membership passed 205: ok 6485 # correct SSSR count 205: ok 6486 # ring membership passed 205: ok 6487 # correct SSSR count 205: ok 6488 # ring membership passed 205: ok 6489 # correct SSSR count 205: ok 6490 # ring membership passed 205: ok 6491 # correct ring bond data 205: ok 6492 # correct ring bond data 205: ok 6493 # correct ring bond data 205: ok 6494 # correct ring bond data 205: ok 6495 # correct ring bond data 205: ok 6496 # correct ring bond data 205: ok 6497 # correct ring bond data 205: ok 6498 # correct ring bond data 205: ok 6499 # correct ring bond data 205: ok 6500 # correct ring bond data 205: ok 6501 # correct ring bond data 205: ok 6502 # correct ring bond data 205: ok 6503 # correct ring bond data 205: ok 6504 # correct ring bond data 205: ok 6505 # correct ring bond data 205: ok 6506 # SSSR size matches reference 205: ok 6507 # correct SSSR count 205: ok 6508 # ring membership passed 205: ok 6509 # correct SSSR count 205: ok 6510 # ring membership passed 205: ok 6511 # correct SSSR count 205: ok 6512 # ring membership passed 205: ok 6513 # correct SSSR count 205: ok 6514 # ring membership passed 205: ok 6515 # correct SSSR count 205: ok 6516 # ring membership passed 205: ok 6517 # correct SSSR count 205: ok 6518 # ring membership passed 205: ok 6519 # correct SSSR count 205: ok 6520 # ring membership passed 205: ok 6521 # correct SSSR count 205: ok 6522 # ring membership passed 205: ok 6523 # correct SSSR count 205: ok 6524 # ring membership passed 205: ok 6525 # correct SSSR count 205: ok 6526 # ring membership passed 205: ok 6527 # correct SSSR count 205: ok 6528 # ring membership passed 205: ok 6529 # correct SSSR count 205: ok 6530 # ring membership passed 205: ok 6531 # correct SSSR count 205: ok 6532 # ring membership passed 205: ok 6533 # correct SSSR count 205: ok 6534 # ring membership passed 205: ok 6535 # correct SSSR count 205: ok 6536 # ring membership passed 205: ok 6537 # correct ring bond data 205: ok 6538 # correct ring bond data 205: ok 6539 # correct ring bond data 205: ok 6540 # correct ring bond data 205: ok 6541 # correct ring bond data 205: ok 6542 # correct ring bond data 205: ok 6543 # correct ring bond data 205: ok 6544 # correct ring bond data 205: ok 6545 # correct ring bond data 205: ok 6546 # correct ring bond data 205: ok 6547 # correct ring bond data 205: ok 6548 # correct ring bond data 205: ok 6549 # correct ring bond data 205: ok 6550 # correct ring bond data 205: ok 6551 # correct ring bond data 205: ok 6552 # correct ring bond data 205: ok 6553 # correct ring bond data 205: ok 6554 # correct ring bond data 205: ok 6555 # correct ring bond data 205: ok 6556 # correct ring bond data 205: ok 6557 # SSSR size matches reference 205: ok 6558 # correct SSSR count 205: ok 6559 # ring membership passed 205: ok 6560 # correct SSSR count 205: ok 6561 # ring membership passed 205: ok 6562 # correct SSSR count 205: ok 6563 # ring membership passed 205: ok 6564 # correct SSSR count 205: ok 6565 # ring membership passed 205: ok 6566 # correct SSSR count 205: ok 6567 # ring membership passed 205: ok 6568 # correct SSSR count 205: ok 6569 # ring membership passed 205: ok 6570 # correct SSSR count 205: ok 6571 # ring membership passed 205: ok 6572 # correct SSSR count 205: ok 6573 # ring membership passed 205: ok 6574 # correct SSSR count 205: ok 6575 # ring membership passed 205: ok 6576 # correct SSSR count 205: ok 6577 # ring membership passed 205: ok 6578 # correct SSSR count 205: ok 6579 # ring membership passed 205: ok 6580 # correct SSSR count 205: ok 6581 # ring membership passed 205: ok 6582 # correct SSSR count 205: ok 6583 # ring membership passed 205: ok 6584 # correct SSSR count 205: ok 6585 # ring membership passed 205: ok 6586 # correct SSSR count 205: ok 6587 # ring membership passed 205: ok 6588 # correct SSSR count 205: ok 6589 # ring membership passed 205: ok 6590 # correct SSSR count 205: ok 6591 # ring membership passed 205: ok 6592 # correct SSSR count 205: ok 6593 # ring membership passed 205: ok 6594 # correct SSSR count 205: ok 6595 # ring membership passed 205: ok 6596 # correct ring bond data 205: ok 6597 # correct ring bond data 205: ok 6598 # correct ring bond data 205: ok 6599 # correct ring bond data 205: ok 6600 # correct ring bond data 205: ok 6601 # correct ring bond data 205: ok 6602 # correct ring bond data 205: ok 6603 # correct ring bond data 205: ok 6604 # correct ring bond data 205: ok 6605 # correct ring bond data 205: ok 6606 # correct ring bond data 205: ok 6607 # correct ring bond data 205: ok 6608 # correct ring bond data 205: ok 6609 # correct ring bond data 205: ok 6610 # SSSR size matches reference 205: ok 6611 # correct SSSR count 205: ok 6612 # ring membership passed 205: ok 6613 # correct SSSR count 205: ok 6614 # ring membership passed 205: ok 6615 # correct SSSR count 205: ok 6616 # ring membership passed 205: ok 6617 # correct SSSR count 205: ok 6618 # ring membership passed 205: ok 6619 # correct SSSR count 205: ok 6620 # ring membership passed 205: ok 6621 # correct SSSR count 205: ok 6622 # ring membership passed 205: ok 6623 # correct SSSR count 205: ok 6624 # ring membership passed 205: ok 6625 # correct SSSR count 205: ok 6626 # ring membership passed 205: ok 6627 # correct SSSR count 205: ok 6628 # ring membership passed 205: ok 6629 # correct SSSR count 205: ok 6630 # ring membership passed 205: ok 6631 # correct SSSR count 205: ok 6632 # ring membership passed 205: ok 6633 # correct SSSR count 205: ok 6634 # ring membership passed 205: ok 6635 # correct SSSR count 205: ok 6636 # ring membership passed 205: ok 6637 # correct SSSR count 205: ok 6638 # ring membership passed 205: ok 6639 # correct ring bond data 205: ok 6640 # correct ring bond data 205: ok 6641 # correct ring bond data 205: ok 6642 # correct ring bond data 205: ok 6643 # correct ring bond data 205: ok 6644 # correct ring bond data 205: ok 6645 # correct ring bond data 205: ok 6646 # correct ring bond data 205: ok 6647 # correct ring bond data 205: ok 6648 # correct ring bond data 205: ok 6649 # correct ring bond data 205: ok 6650 # correct ring bond data 205: ok 6651 # correct ring bond data 205: ok 6652 # correct ring bond data 205: ok 6653 # SSSR size matches reference 205: ok 6654 # correct SSSR count 205: ok 6655 # ring membership passed 205: ok 6656 # correct SSSR count 205: ok 6657 # ring membership passed 205: ok 6658 # correct SSSR count 205: ok 6659 # ring membership passed 205: ok 6660 # correct SSSR count 205: ok 6661 # ring membership passed 205: ok 6662 # correct SSSR count 205: ok 6663 # ring membership passed 205: ok 6664 # correct SSSR count 205: ok 6665 # ring membership passed 205: ok 6666 # correct SSSR count 205: ok 6667 # ring membership passed 205: ok 6668 # correct SSSR count 205: ok 6669 # ring membership passed 205: ok 6670 # correct SSSR count 205: ok 6671 # ring membership passed 205: ok 6672 # correct SSSR count 205: ok 6673 # ring membership passed 205: ok 6674 # correct SSSR count 205: ok 6675 # ring membership passed 205: ok 6676 # correct SSSR count 205: ok 6677 # ring membership passed 205: ok 6678 # correct SSSR count 205: ok 6679 # ring membership passed 205: ok 6680 # correct SSSR count 205: ok 6681 # ring membership passed 205: ok 6682 # correct ring bond data 205: ok 6683 # correct ring bond data 205: ok 6684 # correct ring bond data 205: ok 6685 # correct ring bond data 205: ok 6686 # correct ring bond data 205: ok 6687 # correct ring bond data 205: ok 6688 # correct ring bond data 205: ok 6689 # correct ring bond data 205: ok 6690 # correct ring bond data 205: ok 6691 # correct ring bond data 205: ok 6692 # correct ring bond data 205: ok 6693 # correct ring bond data 205: ok 6694 # correct ring bond data 205: ok 6695 # correct ring bond data 205: ok 6696 # correct ring bond data 205: ok 6697 # correct ring bond data 205: ok 6698 # correct ring bond data 205: ok 6699 # SSSR size matches reference 205: ok 6700 # correct SSSR count 205: ok 6701 # ring membership passed 205: ok 6702 # correct SSSR count 205: ok 6703 # ring membership passed 205: ok 6704 # correct SSSR count 205: ok 6705 # ring membership passed 205: ok 6706 # correct SSSR count 205: ok 6707 # ring membership passed 205: ok 6708 # correct SSSR count 205: ok 6709 # ring membership passed 205: ok 6710 # correct SSSR count 205: ok 6711 # ring membership passed 205: ok 6712 # correct SSSR count 205: ok 6713 # ring membership passed 205: ok 6714 # correct SSSR count 205: ok 6715 # ring membership passed 205: ok 6716 # correct SSSR count 205: ok 6717 # ring membership passed 205: ok 6718 # correct SSSR count 205: ok 6719 # ring membership passed 205: ok 6720 # correct SSSR count 205: ok 6721 # ring membership passed 205: ok 6722 # correct SSSR count 205: ok 6723 # ring membership passed 205: ok 6724 # correct SSSR count 205: ok 6725 # ring membership passed 205: ok 6726 # correct SSSR count 205: ok 6727 # ring membership passed 205: ok 6728 # correct SSSR count 205: ok 6729 # ring membership passed 205: ok 6730 # correct SSSR count 205: ok 6731 # ring membership passed 205: ok 6732 # correct SSSR count 190/229 Test #204: test_residue_1 ................... Passed 0.50 sec 216: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 221: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 221: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpdbformat.py:1: SyntaxWarning: invalid escape sequence '\P' 221: """Test OpenBabel executables from Python 221: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stdin = io.open(p2cwrite, 'wb', bufsize) 221: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stdout = io.open(c2pread, 'rb', bufsize) 221: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 221: self.stderr = io.open(errread, 'rb', bufsize) 221: . 221: ---------------------------------------------------------------------- 221: Ran 1 test in 0.078s 221: 221: OK 221: 220: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 219: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 183: ok 1 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 218: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 213: ============================== 213: *** Open Babel Warning in InChI code 213: #6 :Accepted unusual valence(s): C(3); 213: ============================== 213: *** Open Babel Warning in InChI code 213: #8 :Salt was disconnected; 213: ============================== 213: *** Open Babel Warning in InChI code 213: #30 :Salt was disconnected; 213: 1..34 213: # molecules converted 213: ok 1 # InChI matched expected 213: ok 2 # InChI matched expected 213: ok 3 # InChI matched expected 213: ok 4 # InChI matched expected 213: ok 5 # InChI matched expected 213: ok 6 # InChI matched expected 213: ok 7 # InChI matched expected 213: ok 8 # InChI matched expected 213: ok 9 # InChI matched expected 213: ok 10 # InChI matched expected 213: ok 11 # InChI matched expected 213: ok 12 # InChI matched expected 213: ok 13 # InChI matched expected 213: ok 14 # InChI matched expected 213: ok 15 # InChI matched expected 213: ok 16 # InChI matched expected 213: ok 17 # InChI matched expected 213: ok 18 # InChI matched expected 213: ok 19 # InChI matched expected 213: ok 20 # InChI matched expected 213: ok 21 # InChI matched expected 213: ok 22 # InChI matched expected 213: ok 23 # InChI matched expected 213: ok 24 # InChI matched expected 213: ok 25 # InChI matched expected 213: ok 26 # InChI matched expected 213: ok 27 # InChI matched expected 213: ok 28 # InChI matched expected 213: ok 29 # InChI matched expected 213: ok 30 # InChI matched expected 213: ok 31 # InChI matched expected 213: ok 32 # InChI matched expected 213: ok 33 # InChI matched expected 213: ok 34 # InChI matched expected 213: 34 molecules compared 213: # 0 # empty molecules skipped 213: 0 failures 222: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 211: ============================== 211: *** Open Babel Warning in InChI code 211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); 211: ============================== 211: *** Open Babel Warning in InChI code 211: cancel_charges :Charges neutralized 211: ============================== 211: *** Open Babel Warning in InChI code 211: cuneane :Ambiguous stereo: center(s) 211: ============================== 211: *** Open Babel Warning in InChI code 211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) 211: 1..41 211: # molecules converted 211: ok 1 # InChI matched expected 211: ok 2 # InChI matched expected 211: ok 3 # InChI matched expected 211: ok 4 # InChI matched expected 211: ok 5 # InChI matched expected 211: ok 6 # InChI matched expected 211: ok 7 # InChI matched expected 211: ok 8 # InChI matched expected 211: ok 9 # InChI matched expected 211: ok 10 # ignored empty InChI 211: ok 11 # ignored empty InChI 211: ok 12 # ignored empty InChI 211: ok 13 # InChI matched expected 211: ok 14 # InChI matched expected 211: ok 15 # InChI matched expected 211: ok 16 # InChI matched expected 211: ok 17 # InChI matched expected 211: ok 18 # InChI matched expected 211: ok 19 # InChI matched expected 211: ok 20 # InChI matched expected 211: ok 21 # InChI matched expected 211: ok 22 # InChI matched expected 211: ok 23 # InChI matched expected 211: ok 24 # InChI matched expected 211: ok 25 # InChI matched expected 211: ok 26 # InChI matched expected 211: ok 27 # ignored empty InChI 211: ok 28 # ignored empty InChI 211: ok 29 # InChI matched expected 211: ok 30 # InChI matched expected 211: ok 31 # InChI matched expected 211: ok 32 # InChI matched expected 211: ok 33 # InChI matched expected 211: ok 34 # InChI matched expected 211: ok 35 # InChI matched expected 211: ok 36 # InChI matched expected 211: ok 37 # InChI matched expected 211: ok 38 # InChI matched expected 211: ok 39 # InChI matched expected 211: ok 40 # InChI matched expected 211: ok 41 # InChI matched expected 211: 36 molecules compared 211: # 5 # empty molecules skipped 211: 0 failures 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table04 :Salt was disconnected; 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table09 :Ambiguous stereo: center(s); 212: ============================== 212: *** Open Babel Warning in InChI code 212: Table10 :Ambiguous stereo: center(s) 212: 1..44 212: # molecules converted 212: ok 1 # InChI matched expected 212: ok 2 # InChI matched expected 212: ok 3 # InChI matched expected 212: ok 4 # InChI matched expected 212: ok 5 # InChI matched expected 212: ok 6 # InChI matched expected 212: ok 7 # InChI matched expected 212: ok 8 # InChI matched expected 212: ok 9 # InChI matched expected 212: ok 10 # InChI matched expected 212: ok 11 # InChI matched expected 212: ok 12 # InChI matched expected 212: ok 13 # InChI matched expected 212: ok 14 # InChI matched expected 212: ok 15 # InChI matched expected 212: ok 16 # InChI matched expected 212: ok 17 # InChI matched expected 212: ok 18 # InChI matched expected 212: ok 19 # InChI matched expected 212: ok 20 # InChI matched expected 212: ok 21 # InChI matched expected 212: ok 22 # InChI matched expected 212: ok 23 # InChI matched expected 212: ok 24 # InChI matched expected 212: ok 25 # InChI matched expected 212: ok 26 # ignored empty InChI 212: ok 27 # InChI matched expected 212: ok 28 # InChI matched expected 212: ok 29 # ignored empty InChI 212: ok 30 # InChI matched expected 212: ok 31 # ignored empty InChI 212: ok 32 # InChI matched expected 212: ok 33 # InChI matched expected 212: ok 34 # ignored empty InChI 212: ok 35 # InChI matched expected 212: ok 36 # InChI matched expected 212: ok 37 # InChI matched expected 212: ok 38 # InChI matched expected 212: ok 39 # ignored empty InChI 212: ok 40 # InChI matched expected 212: ok 41 # InChI matched expected 212: ok 42 # ignored empty InChI 212: ok 43 # ignored empty InChI 212: ok 44 # ignored empty InChI 212: 36 molecules compared 212: # 8 # empty molecules skipped 212: 0 failures 223: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 225: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 191/229 Test #174: test_charge_mmff94_1 ............. Passed 0.77 sec 192/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.38 sec 193/229 Test #213: inchiSteffen_PubChem.smi_Test .... 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh8_r55.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xi2_cb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xij_the.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xiv_rb2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xka_4pp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xkx_imk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl2_189.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl5_190.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl8_ocb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xli_glt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlm_xyl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlr_vnl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xls_tcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlu_isp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlz_fil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm1_gah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm4_pil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm6_5rm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmu_rof.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmy_rol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnn_hyq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnx_ate.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xoe_abx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xog_abw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xom_cio.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xor_zar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xot_vdn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xow_r18.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp1_aih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp9_aij.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpo_bcm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpr_fb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpu_fpd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpz_4tz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xq0_4tr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqc_aej.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqk_pmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqx_pcs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xr3_isz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuc_pb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xud_pb4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuh_bao.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuo_la1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xur_pb5.sdf 177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09) 177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07) 177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01) 177: torsion ( 1.423, -0.373, -0.128) ( 1.423, -0.373, -0.128) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.032, 0.080, 6.647) ( 7.033, 0.080, 6.647) ( 0.01, 0.00, 0.00) 177: electro ( 0.153, 0.879, 0.657) ( 0.153, 0.879, 0.657) ( 0.00, 0.00, 0.00) 177: 57 ( -0.993, 9.172, 6.879) ( -0.990, 9.180, 6.888) ( 0.32, 0.09, 0.12) 177: bond ( -0.691, 10.301, 11.010) ( -0.691, 10.308, 11.018) ( 0.01, 0.06, 0.07) 177: angle ( 1.902, -2.517, 2.472) ( 1.905, -2.516, 2.473) ( 0.13, 0.04, 0.04) 177: torsion ( -1.228, 1.073, -1.081) ( -1.228, 1.073, -1.081) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.546, 0.031, -5.692) ( -0.545, 0.031, -5.692) ( 0.03, 0.00, 0.00) 177: electro ( -0.430, 0.284, 0.170) ( -0.430, 0.284, 0.170) ( 0.00, 0.00, 0.00) 177: 58 ( -3.180, -10.598, 1.768) ( -3.177, -10.591, 1.778) ( 0.08, 0.07, 0.56) 177: bond ( -0.166, -6.219, 7.992) ( -0.166, -6.213, 8.001) ( 0.00, 0.09, 0.11) 177: angle ( -4.819, -4.069, -3.260) ( -4.816, -4.067, -3.259) ( 0.05, 0.04, 0.03) 177: torsion ( 1.374, -1.374, -1.038) ( 1.374, -1.374, -1.038) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.903, 1.531, -0.692) ( 0.903, 1.531, -0.692) ( 0.01, 0.00, 0.00) 177: electro ( -0.471, -0.467, -1.234) ( -0.471, -0.467, -1.234) ( 0.00, 0.00, 0.00) 177: 59 ( -1.672, -1.065, -14.649) ( -1.669, -1.057, -14.640) ( 0.19, 0.73, 0.06) 177: bond ( 1.255, 11.287, -12.325) ( 1.255, 11.294, -12.318) ( 0.01, 0.06, 0.06) 177: angle ( -0.945, 0.841, 0.675) ( -0.942, 0.842, 0.676) ( 0.24, 0.09, 0.06) 177: torsion ( 2.095, -1.868, -1.500) ( 2.095, -1.868, -1.500) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.139, -11.853, -2.429) ( -4.138, -11.853, -2.428) ( 0.01, 0.00, 0.00) 177: electro ( 0.062, 0.529, 0.929) ( 0.062, 0.529, 0.929) ( 0.00, 0.00, 0.00) 177: 60 ( 4.180, 0.851, 15.801) ( 4.183, 0.856, 15.812) ( 0.08, 0.44, 0.07) 177: bond ( 1.295, 8.702, 15.115) ( 1.295, 8.705, 15.125) ( 0.01, 0.04, 0.07) 177: angle ( 15.182, -5.824, 2.050) ( 15.184, -5.823, 2.051) ( 0.02, 0.03, 0.02) 177: torsion ( -1.577, 2.708, -1.424) ( -1.577, 2.708, -1.424) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-10.178, -4.507, -0.246) (-10.177, -4.507, -0.246) ( 0.01, 0.00, 0.00) 177: electro ( -0.543, -0.228, 0.305) ( -0.543, -0.228, 0.305) ( 0.00, 0.00, 0.00) 177: 61 ( -3.607, -11.430, -21.611) ( -3.604, -11.416, -21.608) ( 0.08, 0.11, 0.02) 177: bond ( 0.549, -8.292, 2.402) ( 0.549, -8.280, 2.403) ( 0.01, 0.16, 0.05) 177: angle ( -2.924, -5.064, -16.780) ( -2.921, -5.064, -16.778) ( 0.08, 0.00, 0.01) 177: torsion ( -0.304, -2.407, -8.223) ( -0.304, -2.407, -8.223) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.536, 3.527, 1.222) ( -1.536, 3.527, 1.222) ( 0.02, 0.00, 0.00) 177: electro ( 0.607, 0.806, -0.231) ( 0.607, 0.806, -0.231) ( 0.00, 0.00, 0.00) 177: 62 (-13.552, 3.271, -1.933) (-13.548, 3.282, -1.929) ( 0.02, 0.35, 0.23) 177: bond ( -3.163, 10.307, -4.939) ( -3.162, 10.318, -4.937) ( 0.03, 0.10, 0.05) 177: angle ( -7.456, 1.314, 7.520) ( -7.454, 1.314, 7.522) ( 0.03, 0.04, 0.03) 177: torsion ( -2.471, -0.439, 0.665) ( -2.471, -0.439, 0.665) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.193, -8.816, -5.036) ( -1.193, -8.816, -5.036) ( 0.01, 0.00, 0.00) 177: electro ( 0.732, 0.904, -0.144) ( 0.732, 0.904, -0.144) ( 0.00, 0.00, 0.00) 177: 63 ( -1.642, 0.072, 7.768) ( -1.638, 0.075, 7.781) ( 0.26, 0.02, 0.16) 177: bond ( 3.501, 1.811, 9.381) ( 3.502, 1.811, 9.393) ( 0.05, 0.03, 0.13) 177: angle (-11.516, 2.354, 3.839) (-11.514, 2.356, 3.839) ( 0.02, 0.09, 0.01) 177: torsion ( 1.522, 1.177, -0.795) ( 1.522, 1.177, -0.795) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.241, -6.128, -4.764) ( 3.241, -6.128, -4.764) ( 0.01, 0.00, 0.00) 177: electro ( 1.610, 0.859, 0.107) ( 1.610, 0.859, 0.107) ( 0.00, 0.00, 0.00) 177: 64 ( 3.493, 9.960, 4.207) ( -nan, -nan, -nan) ( nan, nan, nan) 177: bond ( 0.723, 7.398, -1.973) ( 0.723, 7.412, -1.972) ( 0.01, 0.19, 0.05) 177: angle ( -0.023, 0.127, 0.468) ( -0.023, 0.127, 0.470) ( 0.00, 0.00, 0.09) 177: torsion ( 1.495, -0.118, 0.105) ( 1.495, -0.118, 0.105) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) 177: electro ( 1.298, 2.553, 5.608) ( 1.298, 2.553, 5.608) ( 0.00, 0.00, 0.00) 177: 65 (-32.705, 0.634, 27.276) ( -nan, -nan, -nan) ( nan, nan, nan) 177: bond (-43.371, -7.007, 0.973) (-43.356, -7.006, 0.974) ( 0.03, 0.01, 0.02) 177: angle ( 0.668, -1.382, 19.777) ( 0.668, -1.382, 19.779) ( 0.00, 0.00, 0.01) 177: torsion ( -0.829, 5.186, 0.390) ( -0.829, 5.186, 0.390) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) 177: electro ( 10.828, 3.837, 6.135) ( 10.828, 3.837, 6.135) ( 0.00, 0.00, 0.00) 177: ok 14 # gradients 177: ok 15 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-26.341, 179.695, 84.974) (-26.307, 179.722, 84.987) ( 0.13, 0.02, 0.02) 177: bond (-80.184, 67.240, 27.668) (-80.158, 67.259, 27.676) ( 0.03, 0.03, 0.03) 177: angle ( 50.759, 104.743, 70.672) ( 50.767, 104.749, 70.675) ( 0.02, 0.01, 0.00) 177: torsion ( 2.429, 7.968, -13.505) ( 2.429, 7.969, -13.502) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.643, -0.252, 0.142) ( 0.643, -0.252, 0.142) ( 0.00, 0.00, 0.00) 177: electro ( 0.012, -0.003, -0.004) ( 0.012, -0.003, -0.004) ( 0.00, 0.00, 0.00) 177: 2 (-221.600, -93.476, -82.982) (-221.567, -93.449, -82.969) ( 0.02, 0.03, 0.02) 177: bond (-162.222, -46.795, -64.231) (-162.197, -46.775, -64.224) ( 0.02, 0.04, 0.01) 177: angle (-55.886, -36.407, -31.703) (-55.878, -36.401, -31.700) ( 0.01, 0.02, 0.01) 177: torsion ( -3.084, -8.383, 14.257) ( -3.084, -8.381, 14.262) ( 0.01, 0.02, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.426, -1.691, -1.215) ( -0.426, -1.691, -1.215) ( 0.00, 0.00, 0.00) 177: electro ( 0.018, -0.201, -0.091) ( 0.018, -0.201, -0.091) ( 0.00, 0.00, 0.00) 177: 3 (733.756, -926.168, -450.739) (733.785, -926.141, -450.725) ( 0.00, 0.00, 0.00) 177: bond (715.451, -934.338, -440.862) (715.477, -934.316, -440.850) ( 0.00, 0.00, 0.00) 177: angle ( 16.605, -5.824, 12.516) ( 16.607, -5.819, 12.517) ( 0.02, 0.08, 0.01) 177: torsion ( 4.699, 13.992, -22.724) ( 4.699, 13.993, -22.722) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.952, 0.158, 0.563) ( -2.951, 0.158, 0.563) ( 0.00, 0.00, 0.00) 177: electro ( -0.047, -0.157, -0.233) ( -0.047, -0.157, -0.233) ( 0.00, 0.00, 0.00) 177: 4 (-544.374, 1014.483, 533.741) (-544.344, 1014.503, 533.751) ( 0.01, 0.00, 0.00) 177: bond (-540.835, 1016.531, 533.608) (-540.805, 1016.551, 533.618) ( 0.01, 0.00, 0.00) 177: angle ( -0.021, -0.029, -0.009) ( -0.021, -0.029, -0.009) ( 0.00, 0.00, 0.00) 177: torsion ( -1.023, -3.191, 1.716) ( -1.023, -3.190, 1.716) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.669, 1.628, -1.464) ( -1.669, 1.628, -1.463) ( 0.00, 0.01, 0.00) 177: electro ( -0.826, -0.456, -0.110) ( -0.826, -0.456, -0.110) ( 0.00, 0.00, 0.00) 177: 5 (-93.744, -300.514, -176.809) (-93.716, -300.491, -176.798) ( 0.03, 0.01, 0.01) 177: bond ( 6.436, -205.333, -129.111) ( 6.461, -205.313, -129.103) ( 0.38, 0.01, 0.01) 177: angle (-90.395, -87.897, -67.119) (-90.392, -87.894, -67.117) ( 0.00, 0.00, 0.00) 177: torsion ( -3.711, -12.855, 20.305) ( -3.711, -12.855, 20.306) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.999, 3.743, -2.154) ( -4.999, 3.743, -2.154) ( 0.00, 0.00, 0.00) 177: electro ( -1.075, 1.829, 1.270) ( -1.075, 1.828, 1.270) ( 0.00, 0.00, 0.00) 177: 6 (488.052, -1161.301, 137.157) (488.083, -1161.275, 137.161) ( 0.01, 0.00, 0.00) 177: bond (484.183, -1164.859, 131.653) (484.214, -1164.833, 131.657) ( 0.01, 0.00, 0.00) 177: angle ( 0.022, 0.028, 0.008) ( 0.022, 0.028, 0.008) ( 0.00, 0.00, 0.00) 177: torsion ( 1.048, 3.836, 6.817) ( 1.048, 3.836, 6.818) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.975, -0.747, -1.547) ( 1.975, -0.747, -1.547) ( 0.00, 0.01, 0.00) 177: electro ( 0.824, 0.441, 0.225) ( 0.824, 0.441, 0.225) ( 0.00, 0.00, 0.00) 177: 7 (120.329, 342.533, -45.999) (120.358, 342.564, -45.996) ( 0.02, 0.01, 0.01) 177: bond ( 8.785, 239.921, -25.604) ( 8.810, 239.948, -25.604) ( 0.29, 0.01, 0.00) 177: angle (105.569, 108.819, -18.888) (105.572, 108.823, -18.887) ( 0.00, 0.00, 0.00) 177: torsion ( -0.854, -1.117, 0.334) ( -0.854, -1.116, 0.336) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.877, -2.849, -2.436) ( 5.877, -2.848, -2.436) ( 0.00, 0.00, 0.00) 177: electro ( 0.952, -2.242, 0.595) ( 0.952, -2.242, 0.595) ( 0.00, 0.00, 0.00) 177: 8 ( 9.605, -199.227, 26.960) ( 9.640, -199.192, 26.965) ( 0.37, 0.02, 0.02) 177: bond ( 76.676, -75.909, 3.494) ( 76.703, -75.882, 3.494) ( 0.04, 0.04, 0.00) 177: angle (-66.537, -124.364, 14.394) (-66.528, -124.356, 14.394) ( 0.01, 0.01, 0.00) 177: torsion ( 0.153, 0.851, 8.951) ( 0.153, 0.851, 8.955) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.677, 0.189, 0.125) ( -0.677, 0.189, 0.125) ( 0.00, 0.00, 0.00) 177: electro ( -0.011, 0.005, -0.004) ( -0.011, 0.005, -0.004) ( 0.00, 0.00, 0.00) 177: 9 (234.083, 110.808, -5.687) (234.117, 110.843, -5.681) ( 0.01, 0.03, 0.09) 177: bond (168.822, 63.419, -12.849) (168.848, 63.446, -12.850) ( 0.02, 0.04, 0.00) 177: angle ( 64.031, 43.820, -7.539) ( 64.039, 43.829, -7.540) ( 0.01, 0.02, 0.00) 177: torsion ( 0.607, 1.401, 15.070) ( 0.607, 1.401, 15.076) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.642, 1.953, -0.380) ( 0.642, 1.953, -0.380) ( 0.00, 0.00, 0.00) 177: electro ( -0.018, 0.214, 0.012) ( -0.018, 0.214, 0.012) ( 0.00, 0.00, 0.00) 177: 10 (-703.642, 1063.270, -121.206) (-703.612, 1063.304, -121.199) ( 0.00, 0.00, 0.01) 177: bond (-668.979, 1057.194, -118.164) (-668.952, 1057.223, -118.160) ( 0.00, 0.00, 0.00) 177: angle (-36.514, 9.643, 24.582) (-36.512, 9.649, 24.582) ( 0.01, 0.06, 0.00) 177: torsion ( -0.835, -3.339, -28.417) ( -0.835, -3.339, -28.415) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.621, -0.462, 0.922) ( 2.621, -0.462, 0.922) ( 0.00, 0.00, 0.00) 177: electro ( 0.065, 0.232, -0.128) ( 0.065, 0.232, -0.128) ( 0.00, 0.00, 0.00) 177: 11 (-92.037, -219.425, 15.503) (-92.011, -219.395, 15.528) ( 0.03, 0.01, 0.16) 177: bond (-44.807, -79.240, 7.516) (-44.789, -79.219, 7.535) ( 0.04, 0.03, 0.25) 177: angle (-49.035, -135.591, 4.959) (-49.028, -135.582, 4.965) ( 0.02, 0.01, 0.11) 177: torsion ( 0.089, 0.165, 2.005) ( 0.089, 0.165, 2.006) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.297, -4.237, 1.078) ( 1.297, -4.237, 1.078) ( 0.01, 0.00, 0.00) 177: electro ( 0.420, -0.522, -0.056) ( 0.420, -0.522, -0.056) ( 0.00, 0.00, 0.00) 177: 12 ( -8.510, 24.281, -8.300) ( -8.498, 24.288, -8.299) ( 0.14, 0.03, 0.01) 177: bond ( 3.190, 1.811, -0.170) ( 3.201, 1.815, -0.170) ( 0.35, 0.20, 0.00) 177: angle (-13.096, 23.042, -0.548) (-13.096, 23.044, -0.548) ( 0.01, 0.01, 0.01) 177: torsion ( -0.096, -0.535, -7.539) ( -0.096, -0.535, -7.538) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.157, 0.114, 0.005) ( -0.157, 0.114, 0.005) ( 0.00, 0.00, 0.00) 177: electro ( 1.650, -0.151, -0.048) ( 1.650, -0.151, -0.048) ( 0.00, 0.00, 0.00) 177: 13 (-29.862, -44.197, 2.041) (-29.853, -44.188, 2.043) ( 0.03, 0.02, 0.08) 177: bond ( 5.580, -5.166, 0.418) ( 5.588, -5.160, 0.418) ( 0.14, 0.13, 0.00) 177: angle (-36.346, -38.897, 5.727) (-36.345, -38.895, 5.727) ( 0.00, 0.01, 0.00) 177: torsion ( -0.092, -0.424, -4.005) ( -0.092, -0.424, -4.003) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.083, 0.130, -0.072) ( 1.083, 0.130, -0.072) ( 0.00, 0.00, 0.00) 177: electro ( -0.087, 0.160, -0.027) ( -0.087, 0.160, -0.027) ( 0.00, 0.00, 0.00) 177: 14 ( 94.864, 200.588, 114.433) ( 94.890, 200.617, 114.459) ( 0.03, 0.01, 0.02) 177: bond ( 41.007, 67.471, 46.997) ( 41.024, 67.492, 47.016) ( 0.04, 0.03, 0.04) 177: angle ( 56.551, 129.171, 64.070) ( 56.559, 129.179, 64.077) ( 0.01, 0.01, 0.01) 177: torsion ( -0.117, -0.306, 0.514) ( -0.117, -0.306, 0.514) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.106, 3.726, 2.744) ( -2.106, 3.726, 2.744) ( 0.00, 0.00, 0.00) 177: electro ( -0.472, 0.526, 0.108) ( -0.472, 0.526, 0.108) ( 0.00, 0.00, 0.00) 177: 15 ( 11.332, -23.890, -12.754) ( 11.343, -23.885, -12.750) ( 0.10, 0.02, 0.03) 177: bond ( -2.993, -1.390, -1.422) ( -2.983, -1.388, -1.420) ( 0.34, 0.16, 0.16) 177: angle ( 15.978, -21.946, -12.114) ( 15.979, -21.944, -12.114) ( 0.01, 0.01, 0.00) 177: torsion ( -0.194, -0.653, 1.044) ( -0.194, -0.652, 1.045) ( 0.00, 0.02, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.155, -0.116, -0.022) ( 0.155, -0.116, -0.022) ( 0.00, 0.00, 0.00) 177: electro ( -1.614, 0.215, -0.241) ( -1.614, 0.215, -0.241) ( 0.00, 0.00, 0.00) 177: 16 ( 26.763, 36.848, 27.200) ( 26.773, 36.856, 27.202) ( 0.04, 0.02, 0.01) 177: bond ( -5.931, 4.794, 1.716) ( -5.922, 4.800, 1.717) ( 0.14, 0.11, 0.04) 177: angle ( 33.396, 31.558, 26.977) ( 33.398, 31.559, 26.977) ( 0.00, 0.00, 0.00) 177: torsion ( 0.258, 0.709, -1.097) ( 0.258, 0.710, -1.095) ( 0.00, 0.03, 0.11) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.068, -0.086, -0.304) ( -1.068, -0.086, -0.304) ( 0.00, 0.00, 0.00) 177: electro ( 0.107, -0.127, -0.093) ( 0.107, -0.127, -0.093) ( 0.00, 0.00, 0.00) 177: 17 ( 39.771, 101.216, 64.066) ( 39.773, 101.229, 64.071) ( 0.01, 0.01, 0.01) 177: bond (-11.976, 98.669, 56.715) (-11.975, 98.681, 56.720) ( 0.01, 0.01, 0.01) 177: angle ( 48.261, 1.230, 8.049) ( 48.263, 1.230, 8.049) ( 0.00, 0.00, 0.00) 177: torsion ( 0.146, 0.573, -0.966) ( 0.146, 0.573, -0.965) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.339, 0.040, 0.283) ( 0.339, 0.040, 0.283) ( 0.00, 0.00, 0.00) 177: electro ( 3.000, 0.705, -0.016) ( 3.000, 0.705, -0.016) ( 0.00, 0.00, 0.00) 177: 18 (-53.140, -113.275, 31.092) (-53.138, -113.259, 31.093) ( 0.00, 0.01, 0.00) 177: bond ( 4.991, -112.248, 19.822) ( 4.991, -112.231, 19.823) ( 0.01, 0.01, 0.01) 177: angle (-55.366, -1.628, 4.725) (-55.364, -1.628, 4.725) ( 0.00, 0.00, 0.00) 177: torsion ( 0.578, 1.299, 7.208) ( 0.578, 1.299, 7.209) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.375, -0.137, 0.175) ( -0.375, -0.137, 0.175) ( 0.00, 0.00, 0.00) 177: electro ( -2.967, -0.562, -0.839) ( -2.967, -0.562, -0.839) ( 0.00, 0.00, 0.00) 177: 19 (-37.239, -77.614, -48.643) (-37.232, -77.608, -48.638) ( 0.02, 0.01, 0.01) 177: bond ( 30.052, -29.778, -24.026) ( 30.058, -29.773, -24.023) ( 0.02, 0.02, 0.02) 177: angle (-68.561, -48.606, -25.545) (-68.559, -48.605, -25.544) ( 0.00, 0.00, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.009, 1.029, 1.006) ( 1.009, 1.029, 1.006) ( 0.00, 0.00, 0.00) 177: electro ( 0.260, -0.259, -0.078) ( 0.260, -0.259, -0.078) ( 0.00, 0.00, 0.00) 177: 20 (-37.541, -23.181, -49.158) (-37.534, -23.177, -49.150) ( 0.02, 0.02, 0.02) 177: bond (-33.425, 15.800, -36.942) (-33.419, 15.801, -36.934) ( 0.02, 0.01, 0.02) 177: angle ( -4.258, -39.416, -13.011) ( -4.257, -39.414, -13.010) ( 0.02, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.023, 0.938, 1.148) ( -0.023, 0.938, 1.148) ( 0.00, 0.00, 0.00) 177: electro ( 0.165, -0.503, -0.353) ( 0.165, -0.503, -0.353) ( 0.00, 0.00, 0.00) 177: 21 (-29.750, -59.500, -4.073) (-29.744, -59.493, -4.066) ( 0.02, 0.01, 0.16) 177: bond (-27.296, -32.763, 28.653) (-27.292, -32.757, 28.657) ( 0.02, 0.02, 0.02) 177: angle ( -2.475, -26.642, -32.810) ( -2.474, -26.640, -32.808) ( 0.05, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.103, 0.375, 0.081) ( 0.103, 0.375, 0.081) ( 0.00, 0.00, 0.00) 177: electro ( -0.081, -0.470, 0.003) ( -0.081, -0.470, 0.003) ( 0.00, 0.00, 0.00) 177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) 177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) 177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) 177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00) 177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03) 177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02) 177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00) 177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01) 177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02) 177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00) 177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00) 177: ok 16 # gradients 177: ok 17 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05) 177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09) 177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09) 177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) 185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) 185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) 185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) 185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) 185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) 185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) 185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) 185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) 185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) 185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) 185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) 185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) 185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) 185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) 185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) 185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) 185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) 185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) 185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) 185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) 185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) 185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) 185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) 185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) 185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) 185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) 185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) 185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) 185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) 185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) 185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) 185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) 185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) 185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) 185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) 185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) 185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) 185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) 185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) 185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) 185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) 185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) 185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) 185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) 185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) 185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) 185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) 185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) 185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) 185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) 185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) 185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) 185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) 185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) 185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) 185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) 185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) 185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) 185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) 185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) 185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) 185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) 185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) 185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) 185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 22 # gradients 185: ok 23 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) 185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) 185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) 185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) 185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) 185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) 185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) 185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) 185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) 185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) 185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) 185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) 185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) 185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) 185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) 185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) 185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) 185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) 185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) 185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) 185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) 185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) 185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) 185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) 185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) 185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) 185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) 185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) 185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) 185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) 185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) 185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) 185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) 185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) 185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) 185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) 185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) 185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) 185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) 185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) 185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) 185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) 185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) 185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) 185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) 185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) 185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) 185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) 185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) 185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) 185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) 185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) 185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) 185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) 185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) 185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) 185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) 185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) 185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) 185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) 185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) 185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) 185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) 185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) 185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) 185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) 185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) 185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) 185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) 185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) 185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) 185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) 185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) 185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) 185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) 185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) 185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) 185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) 185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) 185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) 185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) 185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) 185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) 185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) 185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) 185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) 185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) 185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) 185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) 185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) 185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) 185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) 185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) 185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) 185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) 185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) 185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) 185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) 185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) 185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) 185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) 185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) 185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) 185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) 185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) 185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) 185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) 185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) 185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) 185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) 185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) 185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) 185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) 185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) 185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) 185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) 185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) 185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) 185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) 185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) 185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) 185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) 185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) 185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) 185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) 185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) 185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) 185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) 185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) 185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) 185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) 185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) 185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) 185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) 185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) 185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) 185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) 185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) 185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) 185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) 185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) 185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) 185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) 185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) 185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) 185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) 185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) 185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) 185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) 185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) 185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) 185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) 185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) 185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) 185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) 185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) 185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) 185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) 185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) 185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) 185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) 185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) 185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) 185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) 185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) 185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) 185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) 185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) 185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) 185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) 185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) 185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) 185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) 185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) 185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) 185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) 185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) 185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) 185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 24 # gradients 185: ok 25 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) 185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) 185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) 185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) 185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) 185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) 185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) 185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) 185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) 185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) 185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) 185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) 185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) 185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) 185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) 185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) 185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) 185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) 185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) 185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) 185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) 185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) 185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) 185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) 185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) 185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) 185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) 185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) 185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) 185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) 185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) 185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) 185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) 185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) 185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) 185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) 185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) 185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) 185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) 185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) 185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) 185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) 185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) 185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) 185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) 185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) 185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) 185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) 185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) 185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) 185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) 185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) 185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) 185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) 185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) 185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) 185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) 185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) 185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) 185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) 185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) 185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) 185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) 185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) 185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) 185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) 185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) 185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) 185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) 185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) 185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) 185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) 185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) 185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) 185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) 185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) 185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) 185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) 185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) 185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) 185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) 185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) 185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) 185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) 185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) 185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) 185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) 185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) 185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) 185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) 185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) 185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) 185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) 185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) 185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) 185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) 185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) 185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) 185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) 185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) 185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) 185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) 185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) 185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) 185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) 185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) 185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) 185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) 185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) 185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) 185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) 185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) 185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) 185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) 185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) 185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) 185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) 185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) 185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) 185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) 185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) 185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) 185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) 185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) 185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) 185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) 185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) 185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) 185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) 185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) 185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) 185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) 185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) 185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) 185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) 185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) 185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) 185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) 185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) 185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) 185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) 185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) 185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) 185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) 185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) 185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) 185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) 185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) 185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) 185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) 185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) 185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) 185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) 185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) 185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) 185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) 185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) 185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) 185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) 185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) 185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) 185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) 185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 26 # gradients 185: ok 27 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) 185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) 185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) 185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) 185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) 185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) 185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) 185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) 185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) 185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) 185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) 185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) 185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) 185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) 185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) 185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) 185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) 185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) 185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) 185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) 185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) 185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) 185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) 185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) 185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) 185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) 185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) 185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) 185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) 185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) 185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) 185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) 185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) 185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) 185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) 185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) 185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) 185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) 185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) 185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) 185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) 185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) 185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) 185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) 185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) 185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) 185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) 185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) 185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) 185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) 185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) 185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) 185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) 185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) 185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) 185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) 185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) 185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) 185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) 185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) 185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) 185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) 185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) 185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) 194/229 Test #194: test_math_1 ...................... Passed 0.56 sec 195/229 Test #195: test_math_2 ...................... Passed 0.56 sec 196/229 Test #221: pytest_pdbformat ................. Passed 0.35 sec 197/229 Test #211: inchiSamples.sdf_Test ............ Passed 0.39 sec 229: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 227: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 228: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) 178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) 178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) 178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) 178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) 178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) 178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) 178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) 178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) 178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) 178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 16 # gradients 178: ok 17 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) 178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) 178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) 178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) 178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) 178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) 178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) 178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) 178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) 178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) 178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) 178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) 178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) 178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) 178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) 178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) 178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) 178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) 178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_cid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_f15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xws_bi1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxp_ptr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxs_ste.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xyc_3mf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xym_glo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xz0_jh0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xzq_fon.sdf 205: ok 6733 # ring membership passed 205: ok 6734 # correct ring bond data 205: ok 6735 # correct ring bond data 205: ok 6736 # correct ring bond data 205: ok 6737 # correct ring bond data 205: ok 6738 # correct ring bond data 205: ok 6739 # correct ring bond data 205: ok 6740 # correct ring bond data 205: ok 6741 # correct ring bond data 205: ok 6742 # correct ring bond data 205: ok 6743 # correct ring bond data 205: ok 6744 # correct ring bond data 205: ok 6745 # correct ring bond data 205: ok 6746 # correct ring bond data 205: ok 6747 # correct ring bond data 205: ok 6748 # correct ring bond data 205: ok 6749 # correct ring bond data 205: ok 6750 # correct ring bond data 205: ok 6751 # correct ring bond data 205: ok 6752 # correct ring bond data 205: ok 6753 # correct ring bond data 205: ok 6754 # correct ring bond data 205: ok 6755 # correct ring bond data 205: ok 6756 # correct ring bond data 205: ok 6757 # correct ring bond data 205: ok 6758 # correct ring bond data 205: ok 6759 # correct ring bond data 205: ok 6760 # correct ring bond data 205: ok 6761 # correct ring bond data 205: ok 6762 # SSSR size matches reference 205: ok 6763 # correct SSSR count 205: ok 6764 # ring membership passed 205: ok 6765 # correct SSSR count 205: ok 6766 # ring membership passed 205: ok 6767 # correct SSSR count 205: ok 6768 # ring membership passed 205: ok 6769 # correct SSSR count 205: ok 6770 # ring membership passed 205: ok 6771 # correct SSSR count 205: ok 6772 # ring membership passed 205: ok 6773 # correct SSSR count 205: ok 6774 # ring membership passed 205: ok 6775 # correct SSSR count 205: ok 6776 # ring membership passed 205: ok 6777 # correct SSSR count 205: ok 6778 # ring membership passed 205: ok 6779 # correct SSSR count 205: ok 6780 # ring membership passed 205: ok 6781 # correct SSSR count 205: ok 6782 # ring membership passed 205: ok 6783 # correct SSSR count 205: ok 6784 # ring membership passed 205: ok 6785 # correct SSSR count 205: ok 6786 # ring membership passed 205: ok 6787 # correct SSSR count 205: ok 6788 # ring membership passed 205: ok 6789 # correct SSSR count 205: ok 6790 # ring membership passed 205: ok 6791 # correct SSSR count 205: ok 6792 # ring membership passed 205: ok 6793 # correct SSSR count 205: ok 6794 # ring membership passed 205: ok 6795 # correct SSSR count 205: ok 6796 # ring membership passed 205: ok 6797 # correct SSSR count 205: ok 6798 # ring membership passed 205: ok 6799 # correct SSSR count 205: ok 6800 # ring membership passed 205: ok 6801 # correct SSSR count 205: ok 6802 # ring membership passed 205: ok 6803 # correct SSSR count 205: ok 6804 # ring membership passed 205: ok 6805 # correct SSSR count 205: ok 6806 # ring membership passed 205: ok 6807 # correct SSSR count 205: ok 6808 # ring membership passed 205: ok 6809 # correct SSSR count 205: ok 6810 # ring membership passed 205: ok 6811 # correct SSSR count 205: ok 6812 # ring membership passed 205: ok 6813 # correct SSSR count 205: ok 6814 # ring membership passed 205: ok 6815 # correct ring bond data 205: ok 6816 # correct ring bond data 205: ok 6817 # correct ring bond data 205: ok 6818 # correct ring bond data 205: ok 6819 # correct ring bond data 205: ok 6820 # correct ring bond data 205: ok 6821 # correct ring bond data 205: ok 6822 # correct ring bond data 205: ok 6823 # correct ring bond data 205: ok 6824 # correct ring bond data 205: ok 6825 # correct ring bond data 205: ok 6826 # correct ring bond data 205: ok 6827 # correct ring bond data 205: ok 6828 # correct ring bond data 205: ok 6829 # correct ring bond data 205: ok 6830 # correct ring bond data 205: ok 6831 # correct ring bond data 205: ok 6832 # correct ring bond data 205: ok 6833 # correct ring bond data 205: ok 6834 # correct ring bond data 205: ok 6835 # correct ring bond data 205: ok 6836 # correct ring bond data 205: ok 6837 # correct ring bond data 205: ok 6838 # correct ring bond data 205: ok 6839 # correct ring bond data 205: ok 6840 # correct ring bond data 205: ok 6841 # SSSR size matches reference 205: ok 6842 # correct SSSR count 205: ok 6843 # ring membership passed 205: ok 6844 # correct SSSR count 205: ok 6845 # ring membership passed 205: ok 6846 # correct SSSR count 205: ok 6847 # ring membership passed 205: ok 6848 # correct SSSR count 205: ok 6849 # ring membership passed 205: ok 6850 # correct SSSR count 205: ok 6851 # ring membership passed 205: ok 6852 # correct SSSR count 205: ok 6853 # ring membership passed 205: ok 6854 # correct SSSR count 205: ok 6855 # ring membership passed 205: ok 6856 # correct SSSR count 205: ok 6857 # ring membership passed 205: ok 6858 # correct SSSR count 205: ok 6859 # ring membership passed 205: ok 6860 # correct SSSR count 205: ok 6861 # ring membership passed 205: ok 6862 # correct SSSR count 205: ok 6863 # ring membership passed 205: ok 6864 # correct SSSR count 205: ok 6865 # ring membership passed 205: ok 6866 # correct SSSR count 205: ok 6867 # ring membership passed 205: ok 6868 # correct SSSR count 205: ok 6869 # ring membership passed 205: ok 6870 # correct SSSR count 205: ok 6871 # ring membership passed 205: ok 6872 # correct SSSR count 205: ok 6873 # ring membership passed 205: ok 6874 # correct SSSR count 205: ok 6875 # ring membership passed 205: ok 6876 # correct SSSR count 205: ok 6877 # ring membership passed 205: ok 6878 # correct SSSR count 205: ok 6879 # ring membership passed 205: ok 6880 # correct SSSR count 205: ok 6881 # ring membership passed 205: ok 6882 # correct SSSR count 205: ok 6883 # ring membership passed 205: ok 6884 # correct SSSR count 205: ok 6885 # ring membership passed 205: ok 6886 # correct SSSR count 205: ok 6887 # ring membership passed 205: ok 6888 # correct SSSR count 205: ok 6889 # ring membership passed 205: ok 6890 # correct ring bond data 205: ok 6891 # correct ring bond data 205: ok 6892 # correct ring bond data 205: ok 6893 # correct ring bond data 205: ok 6894 # correct ring bond data 205: ok 6895 # correct ring bond data 205: ok 6896 # correct ring bond data 205: ok 6897 # correct ring bond data 205: ok 6898 # correct ring bond data 205: ok 6899 # correct ring bond data 205: ok 6900 # correct ring bond data 205: ok 6901 # correct ring bond data 205: ok 6902 # correct ring bond data 205: ok 6903 # correct ring bond data 205: ok 6904 # SSSR size matches reference 205: ok 6905 # correct SSSR count 205: ok 6906 # ring membership passed 205: ok 6907 # correct SSSR count 205: ok 6908 # ring membership passed 205: ok 6909 # correct SSSR count 205: ok 6910 # ring membership passed 205: ok 6911 # correct SSSR count 205: ok 6912 # ring membership passed 205: ok 6913 # correct SSSR count 205: ok 6914 # ring membership passed 205: ok 6915 # correct SSSR count 205: ok 6916 # ring membership passed 205: ok 6917 # correct SSSR count 205: ok 6918 # ring membership passed 205: ok 6919 # correct SSSR count 205: ok 6920 # ring membership passed 205: ok 6921 # correct SSSR count 205: ok 6922 # ring membership passed 205: ok 6923 # correct SSSR count 205: ok 6924 # ring membership passed 205: ok 6925 # correct SSSR count 205: ok 6926 # ring membership passed 205: ok 6927 # correct SSSR count 205: ok 6928 # ring membership passed 205: ok 6929 # correct SSSR count 205: ok 6930 # ring membership passed 205: ok 6931 # correct SSSR count 205: ok 6932 # ring membership passed 205: ok 6933 # correct ring bond data 205: ok 6934 # correct ring bond data 205: ok 6935 # correct ring bond data 205: ok 6936 # correct ring bond data 205: ok 6937 # correct ring bond data 205: ok 6938 # correct ring bond data 205: ok 6939 # correct ring bond data 205: ok 6940 # correct ring bond data 205: ok 6941 # correct ring bond data 205: ok 6942 # correct ring bond data 205: ok 6943 # correct ring bond data 205: ok 6944 # correct ring bond data 205: ok 6945 # correct ring bond data 205: ok 6946 # correct ring bond data 205: ok 6947 # correct ring bond data 205: ok 6948 # correct ring bond data 205: ok 6949 # correct ring bond data 205: ok 6950 # correct ring bond data 205: ok 6951 # SSSR size matches reference 205: ok 6952 # correct SSSR count 205: ok 6953 # ring membership passed 205: ok 6954 # correct SSSR count 205: ok 6955 # ring membership passed 205: ok 6956 # correct SSSR count 205: ok 6957 # ring membership passed 205: ok 6958 # correct SSSR count 205: ok 6959 # ring membership passed 205: ok 6960 # correct SSSR count 205: ok 6961 # ring membership passed 205: ok 6962 # correct SSSR count 205: ok 6963 # ring membership passed 205: ok 6964 # correct SSSR count 205: ok 6965 # ring membership passed 205: ok 6966 # correct SSSR count 205: ok 6967 # ring membership passed 205: ok 6968 # correct SSSR count 205: ok 6969 # ring membership passed 205: ok 6970 # correct SSSR count 205: ok 6971 # ring membership passed 205: ok 6972 # correct SSSR count 205: ok 6973 # ring membership passed 205: ok 6974 # correct SSSR count 205: ok 6975 # ring membership passed 205: ok 6976 # correct SSSR count 205: ok 6977 # ring membership passed 205: ok 6978 # correct SSSR count 205: ok 6979 # ring membership passed 205: ok 6980 # correct SSSR count 205: ok 6981 # ring membership passed 205: ok 6982 # correct SSSR count 205: ok 6983 # ring membership passed 205: ok 6984 # correct SSSR count 205: ok 6985 # ring membership passed 205: ok 6986 # correct SSSR count 205: ok 6987 # ring membership passed 205: ok 6988 # correct ring bond data 205: ok 6989 # correct ring bond data 205: ok 6990 # correct ring bond data 205: ok 6991 # correct ring bond data 205: ok 6992 # correct ring bond data 205: ok 6993 # correct ring bond data 205: ok 6994 # correct ring bond data 205: ok 6995 # correct ring bond data 205: ok 6996 # correct ring bond data 205: ok 6997 # correct ring bond data 205: ok 6998 # correct ring bond data 205: ok 6999 # correct ring bond data 205: ok 7000 # correct ring bond data 205: ok 7001 # correct ring bond data 205: ok 7002 # correct ring bond data 205: ok 7003 # correct ring bond data 205: ok 7004 # correct ring bond data 205: ok 7005 # correct ring bond data 205: ok 7006 # correct ring bond data 205: ok 7007 # correct ring bond data 205: ok 7008 # correct ring bond data 205: ok 7009 # SSSR size matches reference 205: ok 7010 # correct SSSR count 205: ok 7011 # ring membership passed 205: ok 7012 # correct SSSR count 205: ok 7013 # ring membership passed 205: ok 7014 # correct SSSR count 205: ok 7015 # ring membership passed 205: ok 7016 # correct SSSR count 205: ok 7017 # ring membership passed 205: ok 7018 # correct SSSR count 205: ok 7019 # ring membership passed 205: ok 7020 # correct SSSR count 205: ok 7021 # ring membership passed 205: ok 7022 # correct SSSR count 205: ok 7023 # ring membership passed 205: ok 7024 # correct SSSR count 205: ok 7025 # ring membership passed 205: ok 7026 # correct SSSR count 205: ok 7027 # ring membership passed 205: ok 7028 # correct SSSR count 205: ok 7029 # ring membership passed 205: ok 7030 # correct SSSR count 205: ok 7031 # ring membership passed 205: ok 7032 # correct SSSR count 205: ok 7033 # ring membership passed 205: ok 7034 # correct SSSR count 205: ok 7035 # ring membership passed 205: ok 7036 # correct SSSR count 205: ok 7037 # ring membership passed 205: ok 7038 # correct SSSR count 205: ok 7039 # ring membership passed 205: ok 7040 # correct SSSR count 205: ok 7041 # ring membership passed 205: ok 7042 # correct SSSR count 205: ok 7043 # ring membership passed 205: ok 7044 # correct SSSR count 205: ok 7045 # ring membership passed 205: ok 7046 # correct SSSR count 205: ok 7047 # ring membership passed 205: ok 7048 # correct SSSR count 205: ok 7049 # ring membership passed 205: ok 7050 # correct ring bond data 205: ok 7051 # correct ring bond data 205: ok 7052 # correct ring bond data 205: ok 7053 # correct ring bond data 205: ok 7054 # correct ring bond data 205: ok 7055 # correct ring bond data 205: ok 7056 # correct ring bond data 205: ok 7057 # correct ring bond data 205: ok 7058 # correct ring bond data 205: ok 7059 # correct ring bond data 205: ok 7060 # correct ring bond data 205: ok 7061 # correct ring bond data 205: ok 7062 # correct ring bond data 205: ok 7063 # correct ring bond data 205: ok 7064 # correct ring bond data 205: ok 7065 # correct ring bond data 205: ok 7066 # correct ring bond data 205: ok 7067 # correct ring bond data 205: ok 7068 # correct ring bond data 205: ok 7069 # correct ring bond data 205: ok 7070 # correct ring bond data 205: ok 7071 # correct ring bond data 205: ok 7072 # correct ring bond data 205: ok 7073 # SSSR size matches reference 205: ok 7074 # correct SSSR count 205: ok 7075 # ring membership passed 205: ok 7076 # correct SSSR count 205: ok 7077 # ring membership passed 205: ok 7078 # correct SSSR count 205: ok 7079 # ring membership passed 205: ok 7080 # correct SSSR count 205: ok 7081 # ring membership passed 205: ok 7082 # correct SSSR count 205: ok 7083 # ring membership passed 205: ok 7084 # correct SSSR count 205: ok 7085 # ring membership passed 205: ok 7086 # correct SSSR count 205: ok 7087 # ring membership passed 205: ok 7088 # correct SSSR count 205: ok 7089 # ring membership passed 205: ok 7090 # correct SSSR count 205: ok 7091 # ring membership passed 205: ok 7092 # correct SSSR count 205: ok 7093 # ring membership passed 205: ok 7094 # correct SSSR count 205: ok 7095 # ring membership passed 205: ok 7096 # correct SSSR count 205: ok 7097 # ring membership passed 205: ok 7098 # correct SSSR count 205: ok 7099 # ring membership passed 205: ok 7100 # correct SSSR count 205: ok 7101 # ring membership passed 205: ok 7102 # correct SSSR count 205: ok 7103 # ring membership passed 205: ok 7104 # correct SSSR count 205: ok 7105 # ring membership passed 205: ok 7106 # correct SSSR count 205: ok 7107 # ring membership passed 205: ok 7108 # correct SSSR count 205: ok 7109 # ring membership passed 205: ok 7110 # correct SSSR count 205: ok 7111 # ring membership passed 205: ok 7112 # correct SSSR count 205: ok 7113 # ring membership passed 205: ok 7114 # correct ring bond data 205: ok 7115 # correct ring bond data 205: ok 7116 # correct ring bond data 205: ok 7117 # correct ring bond data 205: ok 7118 # correct ring bond data 205: ok 7119 # correct ring bond data 205: ok 7120 # correct ring bond data 205: ok 7121 # correct ring bond data 205: ok 7122 # correct ring bond data 205: ok 7123 # correct ring bond data 205: ok 7124 # correct ring bond data 205: ok 7125 # SSSR size matches reference 205: ok 7126 # correct SSSR count 205: ok 7127 # ring membership passed 205: ok 7128 # correct SSSR count 205: ok 7129 # ring membership passed 205: ok 7130 # correct SSSR count 205: ok 7131 # ring membership passed 205: ok 7132 # correct SSSR count 205: ok 7133 # ring membership passed 205: ok 7134 # correct SSSR count 205: ok 7135 # ring membership passed 205: ok 7136 # correct SSSR count 205: ok 7137 # ring membership passed 205: ok 7138 # correct SSSR count 205: ok 7139 # ring membership passed 205: ok 7140 # correct SSSR count 205: ok 7141 # ring membership passed 205: ok 7142 # correct SSSR count 205: ok 7143 # ring membership passed 205: ok 7144 # correct SSSR count 205: ok 7145 # ring membership passed 205: ok 7146 # correct SSSR count 205: ok 7147 # ring membership passed 205: ok 7148 # correct SSSR count 205: ok 7149 # ring membership passed 205: ok 7150 # correct ring bond data 205: ok 7151 # correct ring bond data 205: ok 7152 # correct ring bond data 205: ok 7153 # correct ring bond data 205: ok 7154 # correct ring bond data 205: ok 7155 # correct ring bond data 205: ok 7156 # correct ring bond data 205: ok 7157 # correct ring bond data 205: ok 7158 # correct ring bond data 205: ok 7159 # correct ring bond data 205: ok 7160 # correct ring bond data 205: ok 7161 # correct ring bond data 205: ok 7162 # correct ring bond data 205: ok 7163 # correct ring bond data 205: ok 7164 # correct ring bond data 205: ok 7165 # correct ring bond data 205: ok 7166 # correct ring bond data 205: ok 7167 # correct ring bond data 205: ok 7168 # correct ring bond data 205: ok 7169 # correct ring bond data 205: ok 7170 # correct ring bond data 205: ok 7171 # correct ring bond data 205: ok 7172 # correct ring bond data 205: ok 7173 # correct ring bond data 205: ok 7174 # correct ring bond data 205: ok 7175 # correct ring bond data 205: ok 7176 # correct ring bond data 205: ok 7177 # correct ring bond data 205: ok 7178 # correct ring bond data 205: ok 7179 # correct ring bond data 205: ok 7180 # SSSR size matches reference 205: ok 7181 # correct SSSR count 205: ok 7182 # ring membership passed 205: ok 7183 # correct SSSR count 205: ok 7184 # ring membership passed 205: ok 7185 # correct SSSR count 205: ok 7186 # ring membership passed 205: ok 7187 # correct SSSR count 205: ok 7188 # ring membership passed 205: ok 7189 # correct SSSR count 205: ok 7190 # ring membership passed 205: ok 7191 # correct SSSR count 205: ok 7192 # ring membership passed 205: ok 7193 # correct SSSR count 205: ok 7194 # ring membership passed 205: ok 7195 # correct SSSR count 205: ok 7196 # ring membership passed 205: ok 7197 # correct SSSR count 205: ok 7198 # ring membership passed 205: ok 7199 # correct SSSR count 205: ok 7200 # ring membership passed 205: ok 7201 # correct SSSR count 205: ok 7202 # ring membership passed 205: ok 7203 # correct SSSR count 205: ok 7204 # ring membership passed 205: ok 7205 # correct SSSR count 205: ok 7206 # ring membership passed 205: ok 7207 # correct SSSR count 205: ok 7208 # ring membership passed 205: ok 7209 # correct SSSR count 205: ok 7210 # ring membership passed 205: ok 7211 # correct SSSR count 205: ok 7212 # ring membership passed 205: ok 7213 # correct SSSR count 205: ok 7214 # ring membership passed 205: ok 7215 # correct SSSR count 205: ok 7216 # ring membership passed 205: ok 7217 # correct SSSR count 205: ok 7218 # ring membership passed 205: ok 7219 # correct SSSR count 205: ok 7220 # ring membership passed 205: ok 7221 # correct SSSR count 205: ok 7222 # ring membership passed 205: ok 7223 # correct SSSR count 205: ok 7224 # ring membership passed 205: ok 7225 # correct SSSR count 205: ok 7226 # ring membership passed 205: ok 7227 # correct SSSR count 205: ok 7228 # ring membership passed 205: ok 7229 # correct SSSR count 205: ok 7230 # ring membership passed 205: ok 7231 # correct SSSR count 205: ok 7232 # ring membership passed 205: ok 7233 # correct ring bond data 205: ok 7234 # correct ring bond data 205: ok 7235 # correct ring bond data 205: ok 7236 # correct ring bond data 205: ok 7237 # correct ring bond data 205: ok 7238 # correct ring bond data 205: ok 7239 # correct ring bond data 205: ok 7240 # correct ring bond data 205: ok 7241 # correct ring bond data 205: ok 7242 # correct ring bond data 205: ok 7243 # correct ring bond data 205: ok 7244 # correct ring bond data 205: ok 7245 # SSSR size matches reference 205: ok 7246 # correct SSSR count 205: ok 7247 # ring membership passed 205: ok 7248 # correct SSSR count 205: ok 7249 # ring membership passed 205: ok 7250 # correct SSSR count 205: ok 7251 # ring membership passed 205: ok 7252 # correct SSSR count 205: ok 7253 # ring membership passed 205: ok 7254 # correct SSSR count 205: ok 7255 # ring membership passed 205: ok 7256 # correct SSSR count 205: ok 7257 # ring membership passed 205: ok 7258 # correct SSSR count 205: ok 7259 # ring membership passed 205: ok 7260 # correct SSSR count 205: ok 7261 # ring membership passed 205: ok 7262 # correct SSSR count 205: ok 7263 # ring membership passed 205: ok 7264 # correct SSSR count 205: ok 7265 # ring membership passed 205: ok 7266 # correct SSSR count 205: ok 7267 # ring membership passed 205: ok 7268 # correct ring bond data 205: ok 7269 # correct ring bond data 205: ok 7270 # correct ring bond data 205: ok 7271 # correct ring bond data 205: ok 7272 # correct ring bond data 205: ok 7273 # correct ring bond data 205: ok 7274 # correct ring bond data 205: ok 7275 # correct ring bond data 205: ok 7276 # correct ring bond data 205: ok 7277 # correct ring bond data 205: ok 7278 # correct ring bond data 205: ok 7279 # correct ring bond data 205: ok 7280 # correct ring bond data 205: ok 7281 # correct ring bond data 205: ok 7282 # correct ring bond data 205: ok 7283 # correct ring bond data 205: ok 7284 # correct ring bond data 205: ok 7285 # correct ring bond data 205: ok 7286 # correct ring bond data 205: ok 7287 # correct ring bond data 205: ok 7288 # correct ring bond data 205: ok 7289 # correct ring bond data 205: ok 7290 # correct ring bond data 205: ok 7291 # SSSR size matches reference 205: ok 7292 # correct SSSR count 205: ok 7293 # ring membership passed 205: ok 7294 # correct SSSR count 205: ok 7295 # ring membership passed 205: ok 7296 # correct SSSR count 205: ok 7297 # ring membership passed 205: ok 7298 # correct SSSR count 205: ok 7299 # ring membership passed 205: ok 7300 # correct SSSR count 205: ok 7301 # ring membership passed 205: ok 7302 # correct SSSR count 205: ok 7303 # ring membership passed 205: ok 7304 # correct SSSR count 205: ok 7305 # ring membership passed 205: ok 7306 # correct SSSR count 205: ok 7307 # ring membership passed 205: ok 7308 # correct SSSR count 205: ok 7309 # ring membership passed 205: ok 7310 # correct SSSR count 205: ok 7311 # ring membership passed 205: ok 7312 # correct SSSR count 205: ok 7313 # ring membership passed 205: ok 7314 # correct SSSR count 205: ok 7315 # ring membership passed 205: ok 7316 # correct SSSR count 205: ok 7317 # ring membership passed 205: ok 7318 # correct SSSR count 205: ok 7319 # ring membership passed 205: ok 7320 # correct SSSR count 205: ok 7321 # ring membership passed 205: ok 7322 # correct SSSR count 205: ok 7323 # ring membership passed 205: ok 7324 # correct SSSR count 205: ok 7325 # ring membership passed 205: ok 7326 # correct SSSR count 205: ok 7327 # ring membership passed 205: ok 7328 # correct SSSR count 205: ok 7329 # ring membership passed 205: ok 7330 # correct SSSR count 205: ok 7331 # ring membership passed 205: ok 7332 # correct ring bond data 205: ok 7333 # correct ring bond data 205: ok 7334 # correct ring bond data 205: ok 7335 # correct ring bond data 205: ok 7336 # correct ring bond data 205: ok 7337 # correct ring bond data 205: ok 7338 # correct ring bond data 205: ok 7339 # correct ring bond data 205: ok 7340 # correct ring bond data 205: ok 7341 # correct ring bond data 205: ok 7342 # correct ring bond data 205: ok 7343 # correct ring bond data 205: ok 7344 # correct ring bond data 205: ok 7345 # SSSR size matches reference 205: ok 7346 # correct SSSR count 205: ok 7347 # ring membership passed 205: ok 7348 # correct SSSR count 205: ok 7349 # ring membership passed 205: ok 7350 # correct SSSR count 205: ok 7351 # ring membership passed 205: ok 7352 # correct SSSR count 205: ok 7353 # ring membership passed 205: ok 7354 # correct SSSR count 205: ok 7355 # ring membership passed 205: ok 7356 # correct SSSR count 205: ok 7357 # ring membership passed 205: ok 7358 # correct SSSR count 205: ok 7359 # ring membership passed 205: ok 7360 # correct SSSR count 205: ok 7361 # ring membership passed 205: ok 7362 # correct SSSR count 205: ok 7363 # ring membership passed 205: ok 7364 # correct SSSR count 205: ok 7365 # ring membership passed 205: ok 7366 # correct SSSR count 205: ok 7367 # ring membership passed 205: ok 7368 # correct SSSR count 205: ok 7369 # ring membership passed 205: ok 7370 # correct SSSR count 205: ok 7371 # ring membership passed 205: ok 7372 # correct SSSR count 205: ok 7373 # ring membership passed 205: ok 7374 # correct ring bond data 205: ok 7375 # correct ring bond data 205: ok 7376 # correct ring bond data 205: ok 7377 # correct ring bond data 205: ok 7378 # correct ring bond data 205: ok 7379 # correct ring bond data 205: ok 7380 # correct ring bond data 205: ok 7381 # correct ring bond data 205: ok 7382 # correct ring bond data 205: ok 7383 # correct ring bond data 205: ok 7384 # correct ring bond data 205: ok 7385 # correct ring bond data 205: ok 7386 # correct ring bond data 205: ok 7387 # correct ring bond data 205: ok 7388 # correct ring bond data 205: ok 7389 # correct ring bond data 205: ok 7390 # correct ring bond data 205: ok 7391 # correct ring bond data 205: ok 7392 # correct ring bond data 205: ok 7393 # correct ring bond data 205: ok 7394 # correct ring bond data 205: ok 7395 # correct ring bond data 205: ok 7396 # correct ring bond data 205: ok 7397 # correct ring bond data 205: ok 7398 # correct ring bond data 205: ok 7399 # correct ring bond data 205: ok 7400 # correct ring bond data 205: ok 7401 # SSSR size matches reference 205: ok 7402 # correct SSSR count 205: ok 7403 # ring membership passed 205: ok 7404 # correct SSSR count 205: ok 7405 # ring membership passed 205: ok 7406 # correct SSSR count 205: ok 7407 # ring membership passed 205: ok 7408 # correct SSSR count 205: ok 7409 # ring membership passed 205: ok 7410 # correct SSSR count 205: ok 7411 # ring membership passed 205: ok 7412 # correct SSSR count 205: ok 7413 # ring membership passed 205: ok 7414 # correct SSSR count 205: ok 7415 # ring membership passed 205: ok 7416 # correct SSSR count 205: ok 7417 # ring membership passed 205: ok 7418 # correct SSSR count 205: ok 7419 # ring membership passed 205: ok 7420 # correct SSSR count 205: ok 7421 # ring membership passed 205: ok 7422 # correct SSSR count 205: ok 7423 # ring membership passed 205: ok 7424 # correct SSSR count 205: ok 7425 # ring membership passed 205: ok 7426 # correct SSSR count 205: ok 7427 # ring membership passed 205: ok 7428 # correct SSSR count 205: ok 7429 # ring membership passed 205: ok 7430 # correct SSSR count 205: ok 7431 # ring membership passed 205: ok 7432 # correct SSSR count 205: ok 7433 # ring membership passed 205: ok 7434 # correct SSSR count 205: ok 7435 # ring membership passed 205: ok 7436 # correct SSSR count 205: ok 7437 # ring membership passed 205: ok 7438 # correct SSSR count 205: ok 7439 # ring membership passed 205: ok 7440 # correct SSSR count 205: ok 7441 # ring membership passed 205: ok 7442 # correct SSSR count 205: ok 7443 # ring membership passed 205: ok 7444 # correct SSSR count 205: ok 7445 # ring membership passed 205: ok 7446 # correct SSSR count 205: ok 7447 # ring membership passed 205: ok 7448 # correct SSSR count 205: ok 7449 # ring membership passed 205: ok 7450 # correct SSSR count 205: ok 7451 # ring membership passed 205: ok 7452 # correct SSSR count 205: ok 7453 # ring membership passed 205: ok 7454 # correct ring bond data 205: ok 7455 # correct ring bond data 205: ok 7456 # correct ring bond data 205: ok 7457 # correct ring bond data 205: ok 7458 # correct ring bond data 205: ok 7459 # correct ring bond data 205: ok 7460 # correct ring bond data 205: ok 7461 # correct ring bond data 205: ok 7462 # correct ring bond data 205: ok 7463 # correct ring bond data 205: ok 7464 # correct ring bond data 205: ok 7465 # correct ring bond data 205: ok 7466 # correct ring bond data 205: ok 7467 # correct ring bond data 205: ok 7468 # correct ring bond data 205: ok 7469 # correct ring bond data 205: ok 7470 # correct ring bond data 205: ok 7471 # correct ring bond data 205: ok 7472 # correct ring bond data 205: ok 7473 # correct ring bond data 205: ok 7474 # correct ring bond data 205: ok 7475 # correct ring bond data 205: ok 7476 # correct ring bond data 205: ok 7477 # correct ring bond data 205: ok 7478 # correct ring bond data 205: ok 7479 # correct ring bond data 205: ok 7480 # correct ring bond data 205: ok 7481 # SSSR size matches reference 205: ok 7482 # correct SSSR count 205: ok 7483 # ring membership passed 205: ok 7484 # correct SSSR count 205: ok 7485 # ring membership passed 205: ok 7486 # correct SSSR count 205: ok 7487 # ring membership passed 205: ok 7488 # correct SSSR count 205: ok 7489 # ring membership passed 205: ok 7490 # correct SSSR count 205: ok 7491 # ring membership passed 205: ok 7492 # correct SSSR count 205: ok 7493 # ring membership passed 205: ok 7494 # correct SSSR count 205: ok 7495 # ring membership passed 205: ok 7496 # correct SSSR count 205: ok 7497 # ring membership passed 205: ok 7498 # correct SSSR count 205: ok 7499 # ring membership passed 205: ok 7500 # correct SSSR count 205: ok 7501 # ring membership passed 205: ok 7502 # correct SSSR count 205: ok 7503 # ring membership passed 205: ok 7504 # correct SSSR count 205: ok 7505 # ring membership passed 205: ok 7506 # correct SSSR count 205: ok 7507 # ring membership passed 205: ok 7508 # correct SSSR count 205: ok 7509 # ring membership passed 205: ok 7510 # correct SSSR count 205: ok 7511 # ring membership passed 205: ok 7512 # correct SSSR count 205: ok 7513 # ring membership passed 205: ok 7514 # correct SSSR count 205: ok 7515 # ring membership passed 205: ok 7516 # correct SSSR count 205: ok 7517 # ring membership passed 205: ok 7518 # correct SSSR count 205: ok 7519 # ring membership passed 205: ok 7520 # correct SSSR count 205: ok 7521 # ring membership passed 205: ok 7522 # correct SSSR count 205: ok 7523 # ring membership passed 205: ok 7524 # correct SSSR count 205: ok 7525 # ring membership passed 205: ok 7526 # correct SSSR count 205: ok 7527 # ring membership passed 205: ok 7528 # correct ring bond data 205: ok 7529 # correct ring bond data 205: ok 7530 # correct ring bond data 205: ok 7531 # correct ring bond data 205: ok 7532 # correct ring bond data 205: ok 7533 # correct ring bond data 205: ok 7534 # correct ring bond data 205: ok 7535 # correct ring bond data 205: ok 7536 # correct ring bond data 205: ok 7537 # correct ring bond data 205: ok 7538 # correct ring bond data 205: ok 7539 # correct ring bond data 205: ok 7540 # correct ring bond data 205: ok 7541 # correct ring bond data 205: ok 7542 # correct ring bond data 205: ok 7543 # SSSR size matches reference 205: ok 7544 # correct SSSR count 205: ok 7545 # ring membership passed 205: ok 7546 # correct SSSR count 205: ok 7547 # ring membership passed 205: ok 7548 # correct SSSR count 205: ok 7549 # ring membership passed 205: ok 7550 # correct SSSR count 205: ok 7551 # ring membership passed 205: ok 7552 # correct SSSR count 205: ok 7553 # ring membership passed 205: ok 7554 # correct SSSR count 205: ok 7555 # ring membership passed 205: ok 7556 # correct SSSR count 205: ok 7557 # ring membership passed 205: ok 7558 # correct SSSR count 205: ok 7559 # ring membership passed 205: ok 7560 # correct SSSR count 205: ok 7561 # ring membership passed 205: ok 7562 # correct SSSR count 205: ok 7563 # ring membership passed 205: ok 7564 # correct SSSR count 205: ok 7565 # ring membership passed 205: ok 7566 # correct SSSR count 205: ok 7567 # ring membership passed 205: ok 7568 # correct SSSR count 205: ok 7569 # ring membership passed 205: ok 7570 # correct SSSR count 205: ok 7571 # ring membership passed 205: ok 7572 # correct ring bond data 205: ok 7573 # correct ring bond data 205: ok 7574 # correct ring bond data 205: ok 7575 # correct ring bond data 205: ok 7576 # correct ring bond data 205: ok 7577 # correct ring bond data 205: ok 7578 # correct ring bond data 205: ok 7579 # correct ring bond data 205: ok 7580 # correct ring bond data 205: ok 7581 # correct ring bond data 205: ok 7582 # correct ring bond data 205: ok 7583 # correct ring bond data 205: ok 7584 # correct ring bond data 205: ok 7585 # SSSR size matches reference 205: ok 7586 # correct SSSR count 205: ok 7587 # ring membership passed 205: ok 7588 # correct SSSR count 205: ok 7589 # ring membership passed 205: ok 7590 # correct SSSR count 205: ok 7591 # ring membership passed 205: ok 7592 # correct SSSR count 205: ok 7593 # ring membership passed 205: ok 7594 # correct SSSR count 205: ok 7595 # ring membership passed 205: ok 7596 # correct SSSR count 205: ok 7597 # ring membership passed 205: ok 7598 # correct SSSR count 205: ok 7599 # ring membership passed 205: ok 7600 # correct SSSR count 205: ok 7601 # ring membership passed 205: ok 7602 # correct SSSR count 205: ok 7603 # ring membership passed 205: ok 7604 # correct SSSR count 205: ok 7605 # ring membership passed 205: ok 7606 # correct SSSR count 205: ok 7607 # ring membership passed 205: ok 7608 # correct SSSR count 205: ok 7609 # ring membership passed 205: ok 7610 # correct SSSR count 205: ok 7611 # ring membership passed 205: ok 7612 # correct SSSR count 205: ok 7613 # ring membership passed 205: ok 7614 # correct ring bond data 205: ok 7615 # correct ring bond data 205: ok 7616 # correct ring bond data 205: ok 7617 # correct ring bond data 205: ok 7618 # correct ring bond data 205: ok 7619 # correct ring bond data 205: ok 7620 # correct ring bond data 205: ok 7621 # correct ring bond data 205: ok 7622 # correct ring bond data 205: ok 7623 # correct ring bond data 205: ok 7624 # correct ring bond data 205: ok 7625 # correct ring bond data 205: ok 7626 # correct ring bond data 205: ok 7627 # correct ring bond data 205: ok 7628 # correct ring bond data 205: ok 7629 # correct ring bond data 205: ok 7630 # correct ring bond data 205: ok 7631 # correct ring bond data 205: ok 7632 # correct ring bond data 205: ok 7633 # correct ring bond data 205: ok 7634 # correct ring bond data 205: ok 7635 # correct ring bond data 205: ok 7636 # correct ring bond data 205: ok 7637 # correct ring bond data 205: ok 7638 # correct ring bond data 205: ok 7639 # correct ring bond data 205: ok 7640 # correct ring bond data 205: ok 7641 # correct ring bond data 205: ok 7642 # correct ring bond data 205: ok 7643 # correct ring bond data 205: ok 7644 # correct ring bond data 205: ok 7645 # correct ring bond data 205: ok 7646 # correct ring bond data 205: ok 7647 # SSSR size matches reference 205: ok 7648 # correct SSSR count 205: ok 7649 # ring membership passed 205: ok 7650 # correct SSSR count 205: ok 7651 # ring membership passed 205: ok 7652 # correct SSSR count 205: ok 7653 # ring membership passed 205: ok 7654 # correct SSSR count 205: ok 7655 # ring membership passed 205: ok 7656 # correct SSSR count 205: ok 7657 # ring membership passed 205: ok 7658 # correct SSSR count 205: ok 7659 # ring membership passed 205: ok 7660 # correct SSSR count 205: ok 7661 # ring membership passed 205: ok 7662 # correct SSSR count 205: ok 7663 # ring membership passed 205: ok 7664 # correct SSSR count 205: ok 7665 # ring membership passed 205: ok 7666 # correct SSSR count 205: ok 7667 # ring membership passed 205: ok 7668 # correct SSSR count 205: ok 7669 # ring membership passed 205: ok 7670 # correct SSSR count 205: ok 7671 # ring membership passed 205: ok 7672 # correct SSSR count 205: ok 7673 # ring membership passed 205: ok 7674 # correct SSSR count 205: ok 7675 # ring membership passed 205: ok 7676 # correct SSSR count 205: ok 7677 # ring membership passed 205: ok 7678 # correct SSSR count 205: ok 7679 # ring membership passed 205: ok 7680 # correct SSSR count 205: ok 7681 # ring membership passed 205: ok 7682 # correct SSSR count 205: ok 7683 # ring membership passed 205: ok 7684 # correct SSSR count 205: ok 7685 # ring membership passed 205: ok 7686 # correct SSSR count 205: ok 7687 # ring membership passed 205: ok 7688 # correct SSSR count 205: ok 7689 # ring membership passed 205: ok 7690 # correct SSSR count 205: ok 7691 # ring membership passed 205: ok 7692 # correct SSSR count 205: ok 7693 # ring membership passed 205: ok 7694 # correct SSSR count 205: ok 7695 # ring membership passed 205: ok 7696 # correct SSSR count 205: ok 7697 # ring membership passed 205: ok 7698 # correct SSSR count 205: ok 7699 # ring membership passed 205: ok 7700 # correct SSSR count 205: ok 7701 # ring membership passed 205: ok 7702 # correct SSSR count 205: ok 7703 # ring membership passed 205: ok 7704 # correct SSSR count 205: ok 7705 # ring membership passed 205: ok 7706 # correct SSSR count 205: ok 7707 # ring membership passed 205: ok 7708 # correct ring bond data 205: ok 7709 # correct ring bond data 205: ok 7710 # correct ring bond data 205: ok 7711 # correct ring bond data 205: ok 7712 # correct ring bond data 205: ok 7713 # correct ring bond data 205: ok 7714 # correct ring bond data 205: ok 7715 # correct ring bond data 205: ok 7716 # correct ring bond data 205: ok 7717 # correct ring bond data 205: ok 7718 # correct ring bond data 205: ok 7719 # correct ring bond data 205: ok 7720 # correct ring bond data 205: ok 7721 # correct ring bond data 205: ok 7722 # correct ring bond data 205: ok 7723 # correct ring bond data 205: ok 7724 # correct ring bond data 205: ok 7725 # correct ring bond data 205: ok 7726 # correct ring bond data 205: ok 7727 # correct ring bond data 205: ok 7728 # correct ring bond data 205: ok 7729 # SSSR size matches reference 205: ok 7730 # correct SSSR count 205: ok 7731 # ring membership passed 205: ok 7732 # correct SSSR count 205: ok 7733 # ring membership passed 205: ok 7734 # correct SSSR count 205: ok 7735 # ring membership passed 205: ok 7736 # correct SSSR count 205: ok 7737 # ring membership passed 205: ok 7738 # correct SSSR count 205: ok 7739 # ring membership passed 205: ok 7740 # correct SSSR count 205: ok 7741 # ring membership passed 205: ok 7742 # correct SSSR count 205: ok 7743 # ring membership passed 205: ok 7744 # correct SSSR count 205: ok 7745 # ring membership passed 205: ok 7746 # correct SSSR count 205: ok 7747 # ring membership passed 205: ok 7748 # correct SSSR count 205: ok 7749 # ring membership passed 205: ok 7750 # correct SSSR count 205: ok 7751 # ring membership passed 205: ok 7752 # correct SSSR count 205: ok 7753 # ring membership passed 205: ok 7754 # correct SSSR count 205: ok 7755 # ring membership passed 205: ok 7756 # correct SSSR count 205: ok 7757 # ring membership passed 205: ok 7758 # correct SSSR count 205: ok 7759 # ring membership passed 205: ok 7760 # correct SSSR count 205: ok 7761 # ring membership passed 205: ok 7762 # correct SSSR count 205: ok 7763 # ring membership passed 205: ok 7764 # correct SSSR count 205: ok 7765 # ring membership passed 205: ok 7766 # correct SSSR count 205: ok 7767 # ring membership passed 205: ok 7768 # correct SSSR count 205: ok 7769 # ring membership passed 205: ok 7770 # correct ring bond data 205: ok 7771 # correct ring bond data 205: ok 7772 # correct ring bond data 205: ok 7773 # correct ring bond data 205: ok 7774 # correct ring bond data 205: ok 7775 # correct ring bond data 205: ok 7776 # correct ring bond data 205: ok 7777 # correct ring bond data 205: ok 7778 # correct ring bond data 205: ok 7779 # correct ring bond data 205: ok 7780 # correct ring bond data 205: ok 7781 # correct ring bond data 205: ok 7782 # correct ring bond data 205: ok 7783 # correct ring bond data 205: ok 7784 # correct ring bond data 205: ok 7785 # correct ring bond data 205: ok 7786 # correct ring bond data 205: ok 7787 # correct ring bond data 205: ok 7788 # correct ring bond data 205: ok 7789 # correct ring bond data 205: ok 7790 # correct ring bond data 205: ok 7791 # correct ring bond data 205: ok 7792 # correct ring bond data 205: ok 7793 # correct ring bond data 205: ok 7794 # correct ring bond data 205: ok 7795 # correct ring bond data 205: ok 7796 # correct ring bond data 205: ok 7797 # SSSR size matches reference 205: ok 7798 # correct SSSR count 205: ok 7799 # ring membership passed 205: ok 7800 # correct SSSR count 205: ok 7801 # ring membership passed 205: ok 7802 # correct SSSR count 205: ok 7803 # ring membership passed 205: ok 7804 # correct SSSR count 205: ok 7805 # ring membership passed 205: ok 7806 # correct SSSR count 205: ok 7807 # ring membership passed 205: ok 7808 # correct SSSR count 205: ok 7809 # ring membership passed 205: ok 7810 # correct SSSR count 205: ok 7811 # ring membership passed 205: ok 7812 # correct SSSR count 205: ok 7813 # ring membership passed 205: ok 7814 # correct SSSR count 205: ok 7815 # ring membership passed 205: ok 7816 # correct SSSR count 205: ok 7817 # ring membership passed 205: ok 7818 # correct SSSR count 205: ok 7819 # ring membership passed 205: ok 7820 # correct SSSR count 205: ok 7821 # ring membership passed 205: ok 7822 # correct SSSR count 205: ok 7823 # ring membership passed 205: ok 7824 # correct SSSR count 205: ok 7825 # ring membership passed 205: ok 7826 # correct SSSR count 205: ok 7827 # ring membership passed 205: ok 7828 # correct SSSR count 205: ok 7829 # ring membership passed 205: ok 7830 # correct SSSR count 205: ok 7831 # ring membership passed 205: ok 7832 # correct SSSR count 205: ok 7833 # ring membership passed 205: ok 7834 # correct SSSR count 205: ok 7835 # ring membership passed 205: ok 7836 # correct SSSR count 205: ok 7837 # ring membership passed 205: ok 7838 # correct SSSR count 205: ok 7839 # ring membership passed 205: ok 7840 # correct SSSR count 205: ok 7841 # ring membership passed 205: ok 7842 # correct SSSR count 205: ok 7843 # ring membership passed 205: ok 7844 # correct SSSR count 205: ok 7845 # ring membership passed 205: ok 7846 # correct SSSR count 205: ok 7847 # ring membership passed 205: ok 7848 # correct SSSR count 205: ok 7849 # ring membership passed 205: ok 7850 # correct ring bond data 205: ok 7851 # correct ring bond data 205: ok 7852 # correct ring bond data 205: ok 7853 # correct ring bond data 205: ok 7854 # correct ring bond data 205: ok 7855 # correct ring bond data 205: ok 7856 # correct ring bond data 205: ok 7857 # correct ring bond data 205: ok 7858 # correct ring bond data 205: ok 7859 # correct ring bond data 205: ok 7860 # correct ring bond data 205: ok 7861 # correct ring bond data 205: ok 7862 # correct ring bond data 205: ok 7863 # correct ring bond data 205: ok 7864 # correct ring bond data 205: ok 7865 # correct ring bond data 205: ok 7866 # correct ring bond data 205: ok 7867 # correct ring bond data 205: ok 7868 # correct ring bond data 205: ok 7869 # correct ring bond data 205: ok 7870 # correct ring bond data 205: ok 7871 # correct ring bond data 205: ok 7872 # correct ring bond data 205: ok 7873 # correct ring bond data 205: ok 7874 # correct ring bond data 205: ok 7875 # SSSR size matches reference 205: ok 7876 # correct SSSR count 205: ok 7877 # ring membership passed 205: ok 7878 # correct SSSR count 205: ok 7879 # ring membership passed 205: ok 7880 # correct SSSR count 205: ok 7881 # ring membership passed 205: ok 7882 # correct SSSR count 205: ok 7883 # ring membership passed 205: ok 7884 # correct SSSR count 205: ok 7885 # ring membership passed 205: ok 7886 # correct SSSR count 205: ok 7887 # ring membership passed 205: ok 7888 # correct SSSR count 205: ok 7889 # ring membership passed 205: ok 7890 # correct SSSR count 205: ok 7891 # ring membership passed 205: ok 7892 # correct SSSR count 205: ok 7893 # ring membership passed 205: ok 7894 # correct SSSR count 205: ok 7895 # ring membership passed 205: ok 7896 # correct SSSR count 205: ok 7897 # ring membership passed 205: ok 7898 # correct SSSR count 205: ok 7899 # ring membership passed 205: ok 7900 # correct SSSR count 205: ok 7901 # ring membership passed 205: ok 7902 # correct SSSR count 205: ok 7903 # ring membership passed 205: ok 7904 # correct SSSR count 205: ok 7905 # ring membership passed 205: ok 7906 # correct SSSR count 205: ok 7907 # ring membership passed 205: ok 7908 # correct SSSR count 205: ok 7909 # ring membership passed 205: ok 7910 # correct SSSR count 205: ok 7911 # ring membership passed 205: ok 7912 # correct SSSR count 205: ok 7913 # ring membership passed 205: ok 7914 # correct SSSR count 205: ok 7915 # ring membership passed 205: ok 7916 # correct SSSR count 205: ok 7917 # ring membership passed 205: ok 7918 # correct SSSR count 205: ok 7919 # ring membership passed 205: ok 7920 # correct SSSR count 205: ok 7921 # ring membership passed 205: ok 7922 # correct SSSR count 205: ok 7923 # ring membership passed 205: ok 7924 # correct ring bond data 205: ok 7925 # correct ring bond data 205: ok 7926 # correct ring bond data 205: ok 7927 # correct ring bond data 205: ok 7928 # correct ring bond data 205: ok 7929 # correct ring bond data 205: ok 7930 # correct ring bond data 205: ok 7931 # correct ring bond data 205: ok 7932 # correct ring bond data 205: ok 7933 # correct ring bond data 205: ok 7934 # correct ring bond data 205: ok 7935 # correct ring bond data 205: ok 7936 # correct ring bond data 205: ok 7937 # correct ring bond data 205: ok 7938 # correct ring bond data 205: ok 7939 # correct ring bond data 205: ok 7940 # correct ring bond data 205: ok 7941 # correct ring bond data 205: ok 7942 # correct ring bond data 205: ok 7943 # correct ring bond data 205: ok 7944 # correct ring bond data 205: ok 7945 # correct ring bond data 205: ok 7946 # correct ring bond data 205: ok 7947 # correct ring bond data 205: ok 7948 # correct ring bond data 205: ok 7949 # correct ring bond data 205: ok 7950 # correct ring bond data 205: ok 7951 # correct ring bond data 205: ok 7952 # correct ring bond data 205: ok 7953 # correct ring bond data 205: ok 7954 # correct ring bond data 205: ok 7955 # correct ring bond data 205: ok 7956 # correct ring bond data 205: ok 7957 # SSSR size matches reference 205: ok 7958 # correct SSSR count 205: ok 7959 # ring membership passed 205: ok 7960 # correct SSSR count 205: ok 7961 # ring membership passed 205: ok 7962 # correct SSSR count 205: ok 7963 # ring membership passed 205: ok 7964 # correct SSSR count 205: ok 7965 # ring membership passed 205: ok 7966 # correct SSSR count 205: ok 7967 # ring membership passed 205: ok 7968 # correct SSSR count 205: ok 7969 # ring membership passed 205: ok 7970 # correct SSSR count 205: ok 7971 # ring membership passed 205: ok 7972 # correct SSSR count 205: ok 7973 # ring membership passed 205: ok 7974 # correct SSSR count 205: ok 7975 # ring membership passed 205: ok 7976 # correct SSSR count 205: ok 7977 # ring membership passed 205: ok 7978 # correct SSSR count 205: ok 7979 # ring membership passed 205: ok 7980 # correct SSSR count 205: ok 7981 # ring membership passed 205: ok 7982 # correct SSSR count 205: ok 7983 # ring membership passed 205: ok 7984 # correct SSSR count 205: ok 7985 # ring membership passed 205: ok 7986 # correct SSSR count 205: ok 7987 # ring membership passed 205: ok 7988 # correct SSSR count 205: ok 7989 # ring membership passed 205: ok 7990 # correct SSSR count 205: ok 7991 # ring membership passed 205: ok 7992 # correct SSSR count 205: ok 7993 # ring membership passed 205: ok 7994 # correct SSSR count 205: ok 7995 # ring membership passed 205: ok 7996 # correct SSSR count 205: ok 7997 # ring membership passed 205: ok 7998 # correct SSSR count 205: ok 7999 # ring membership passed 205: ok 8000 # correct SSSR count 205: ok 8001 # ring membership passed 205: ok 8002 # correct SSSR count 205: ok 8003 # ring membership passed 205: ok 8004 # correct SSSR count 205: ok 8005 # ring membership passed 205: ok 8006 # correct SSSR count 205: ok 8007 # ring membership passed 205: ok 8008 # correct SSSR count 205: ok 8009 # ring membership passed 205: ok 8010 # correct SSSR count 205: ok 8011 # ring membership passed 205: ok 8012 # correct SSSR count 205: ok 8013 # ring membership passed 205: ok 8014 # correct SSSR count 205: ok 8015 # ring membership passed 205: ok 8016 # correct SSSR count 205: ok 8017 # ring membership passed 205: ok 8018 # correct SSSR count 205: ok 8019 # ring membership passed 205: ok 8020 # correct ring bond data 205: ok 8021 # correct ring bond data 205: ok 8022 # correct ring bond data 205: ok 8023 # correct ring bond data 205: ok 8024 # correct ring bond data 205: ok 8025 # correct ring bond data 205: ok 8026 # correct ring bond data 205: ok 8027 # correct ring bond data 205: ok 8028 # correct ring bond data 205: ok 8029 # correct ring bond data 205: ok 8030 # correct ring bond data 205: ok 8031 # correct ring bond data 205: ok 8032 # correct ring bond data 205: ok 8033 # correct ring bond data 205: ok 8034 # correct ring bond data 205: ok 8035 # correct ring bond data 205: ok 8036 # correct ring bond data 205: ok 8037 # correct ring bond data 205: ok 8038 # correct ring bond data 205: ok 8039 # correct ring bond data 205: ok 8040 # correct ring bond data 205: ok 8041 # correct ring bond data 205: ok 8042 # correct ring bond data 205: ok 8043 # correct ring bond data 205: ok 8044 # correct ring bond data 205: ok 8045 # SSSR size matches reference 205: ok 8046 # correct SSSR count 205: ok 8047 # ring membership passed 205: ok 8048 # correct SSSR count 205: ok 8049 # ring membership passed 205: ok 8050 # correct SSSR count 205: ok 8051 # ring membership passed 205: ok 8052 # correct SSSR count 205: ok 8053 # ring membership passed 205: ok 8054 # correct SSSR count 205: ok 8055 # ring membership passed 205: ok 8056 # correct SSSR count 205: ok 8057 # ring membership passed 205: ok 8058 # correct SSSR count 205: ok 8059 # ring membership passed 205: ok 8060 # correct SSSR count 205: ok 8061 # ring membership passed 205: ok 8062 # correct SSSR count 205: ok 8063 # ring membership passed 205: ok 8064 # correct SSSR count 205: ok 8065 # ring membership passed 205: ok 8066 # correct SSSR count 205: ok 8067 # ring membership passed 205: ok 8068 # correct SSSR count 205: ok 8069 # ring membership passed 205: ok 8070 # correct SSSR count 205: ok 8071 # ring membership passed 205: ok 8072 # correct SSSR count 205: ok 8073 # ring membership passed 205: ok 8074 # correct SSSR count 205: ok 8075 # ring membership passed 205: ok 8076 # correct SSSR count 205: ok 8077 # ring membership passed 205: ok 8078 # correct SSSR count 205: ok 8079 # ring membership passed 205: ok 8080 # correct SSSR count 205: ok 8081 # ring membership passed 205: ok 8082 # correct SSSR count 205: ok 8083 # ring membership passed 205: ok 8084 # correct SSSR count 205: ok 8085 # ring membership passed 205: ok 8086 # correct SSSR count 205: ok 8087 # ring membership passed 205: ok 8088 # correct SSSR count 205: ok 8089 # ring membership passed 205: ok 8090 # correct SSSR count 205: ok 8091 # ring membership passed 205: ok 8092 # correct SSSR count 205: ok 8093 # ring membership passed 205: ok 8094 # correct ring bond data 205: ok 8095 # correct ring bond data 205: ok 8096 # correct ring bond data 205: ok 8097 # correct ring bond data 205: ok 8098 # correct ring bond data 205: ok 8099 # correct ring bond data 205: ok 8100 # correct ring bond data 205: ok 8101 # correct ring bond data 205: ok 8102 # correct ring bond data 205: ok 8103 # correct ring bond data 205: ok 8104 # correct ring bond data 205: ok 8105 # correct ring bond data 205: ok 8106 # correct ring bond data 205: ok 8107 # correct ring bond data 205: ok 8108 # correct ring bond data 205: ok 8109 # correct ring bond data 205: ok 8110 # correct ring bond data 205: ok 8111 # correct ring bond data 205: ok 8112 # correct ring bond data 205: ok 8113 # correct ring bond data 205: ok 8114 # correct ring bond data 205: ok 8115 # correct ring bond data 205: ok 8116 # correct ring bond data 205: ok 8117 # correct ring bond data 205: ok 8118 # correct ring bond data 205: ok 8119 # correct ring bond data 205: ok 8120 # SSSR size matches reference 205: ok 8121 # correct SSSR count 205: ok 8122 # ring membership passed 205: ok 8123 # correct SSSR count 205: ok 8124 # ring membership passed 205: ok 8125 # correct SSSR count 205: ok 8126 # ring membership passed 205: ok 8127 # correct SSSR count 205: ok 8128 # ring membership passed 205: ok 8129 # correct SSSR count 205: ok 8130 # ring membership passed 205: ok 8131 # correct SSSR count 205: ok 8132 # ring membership passed 205: ok 8133 # correct SSSR count 205: ok 8134 # ring membership passed 205: ok 8135 # correct SSSR count 205: ok 8136 # ring membership passed 205: ok 8137 # correct SSSR count 205: ok 8138 # ring membership passed 205: ok 8139 # correct SSSR count 205: ok 8140 # ring membership passed 205: ok 8141 # correct SSSR count 205: ok 8142 # ring membership passed 205: ok 8143 # correct SSSR count 205: ok 8144 # ring membership passed 205: ok 8145 # correct SSSR count 205: ok 8146 # ring membership passed 205: ok 8147 # correct SSSR count 205: ok 8148 # ring membership passed 205: ok 8149 # correct SSSR count 205: ok 8150 # ring membership passed 205: ok 8151 # correct SSSR count 205: ok 8152 # ring membership passed 205: ok 8153 # correct SSSR count 205: ok 8154 # ring membership passed 205: ok 8155 # correct SSSR count 205: ok 8156 # ring membership passed 205: ok 8157 # correct SSSR count 205: ok 8158 # ring membership passed 205: ok 8159 # correct SSSR count 205: ok 8160 # ring membership passed 205: ok 8161 # correct SSSR count 205: ok 8162 # ring membership passed 205: ok 8163 # correct SSSR count 205: ok 8164 # ring membership passed 205: ok 8165 # correct SSSR count 205: ok 8166 # ring membership passed 205: ok 8167 # correct SSSR count 205: ok 8168 # ring membership passed 205: ok 8169 # correct SSSR count 205: ok 8170 # ring membership passed 205: ok 8171 # correct ring bond data 205: ok 8172 # correct ring bond data 205: ok 8173 # correct ring bond data 205: ok 8174 # correct ring bond data 205: ok 8175 # correct ring bond data 205: ok 8176 # correct ring bond data 205: ok 8177 # correct ring bond data 205: ok 8178 # correct ring bond data 205: ok 8179 # correct ring bond data 205: ok 8180 # correct ring bond data 205: ok 8181 # correct ring bond data 205: ok 8182 # correct ring bond data 205: ok 8183 # correct ring bond data 205: ok 8184 # correct ring bond data 205: ok 8185 # correct ring bond data 205: ok 8186 # correct ring bond data 205: ok 8187 # correct ring bond data 205: ok 8188 # correct ring bond data 205: ok 8189 # correct ring bond data 205: ok 8190 # correct ring bond data 205: ok 8191 # correct ring bond data 205: ok 8192 # correct ring bond data 205: ok 8193 # correct ring bond data 205: ok 8194 # correct ring bond data 205: ok 8195 # SSSR size matches reference 205: ok 8196 # correct SSSR count 205: ok 8197 # ring membership passed 205: ok 8198 # correct SSSR count 205: ok 8199 # ring membership passed 205: ok 8200 # correct SSSR count 205: ok 8201 # ring membership passed 205: ok 8202 # correct SSSR count 205: ok 8203 # ring membership passed 205: ok 8204 # correct SSSR count 205: ok 8205 # ring membership passed 205: ok 8206 # correct SSSR count 205: ok 8207 # ring membership passed 205: ok 8208 # correct SSSR count 205: ok 8209 # ring membership passed 205: ok 8210 # correct SSSR count 205: ok 8211 # ring membership passed 205: ok 8212 # correct SSSR count 205: ok 8213 # ring membership passed 205: ok 8214 # correct SSSR count 205: ok 8215 # ring membership passed 205: ok 8216 # correct SSSR count 205: ok 8217 # ring membership passed 205: ok 8218 # correct SSSR count 205: ok 8219 # ring membership passed 205: ok 8220 # correct SSSR count 205: ok 8221 # ring membership passed 205: ok 8222 # correct SSSR count 205: ok 8223 # ring membership passed 205: ok 8224 # correct SSSR count 205: ok 8225 # ring membership passed 205: ok 8226 # correct SSSR count 205: ok 8227 # ring membership passed 205: ok 8228 # correct SSSR count 205: ok 8229 # ring membership passed 205: ok 8230 # correct SSSR count 205: ok 8231 # ring membership passed 205: ok 8232 # correct SSSR count 205: ok 8233 # ring membership passed 205: ok 8234 # correct SSSR count 205: ok 8235 # ring membership passed 205: ok 8236 # correct SSSR count 205: ok 8237 # ring membership passed 205: ok 8238 # correct SSSR count 205: ok 8239 # ring membership passed 205: ok 8240 # correct SSSR count 205: ok 8241 # ring membership passed 205: ok 8242 # correct ring bond data 205: ok 8243 # correct ring bond data 205: ok 8244 # correct ring bond data 205: ok 8245 # correct ring bond data 205: ok 8246 # correct ring bond data 205: ok 8247 # correct ring bond data 205: ok 8248 # correct ring bond data 205: ok 8249 # correct ring bond data 205: ok 8250 # correct ring bond data 205: ok 8251 # correct ring bond data 205: ok 8252 # correct ring bond data 205: ok 8253 # correct ring bond data 205: ok 8254 # correct ring bond data 205: ok 8255 # correct ring bond data 205: ok 8256 # correct ring bond data 205: ok 8257 # correct ring bond data 205: ok 8258 # correct ring bond data 205: ok 8259 # correct ring bond data 205: ok 8260 # correct ring bond data 205: ok 8261 # SSSR size matches reference 205: ok 8262 # correct SSSR count 205: ok 8263 # ring membership passed 205: ok 8264 # correct SSSR count 205: ok 8265 # ring membership passed 205: ok 8266 # correct SSSR count 205: ok 8267 # ring membership passed 205: ok 8268 # correct SSSR count 205: ok 8269 # ring membership passed 205: ok 8270 # correct SSSR count 205: ok 8271 # ring membership passed 205: ok 8272 # correct SSSR count 205: ok 8273 # ring membership passed 205: ok 8274 # correct SSSR count 205: ok 8275 # ring membership passed 205: ok 8276 # correct SSSR count 205: ok 8277 # ring membership passed 205: ok 8278 # correct SSSR count 205: ok 8279 # ring membership passed 205: ok 8280 # correct SSSR count 205: ok 8281 # ring membership passed 205: ok 8282 # correct SSSR count 205: ok 8283 # ring membership passed 205: ok 8284 # correct SSSR count 205: ok 8285 # ring membership passed 205: ok 8286 # correct SSSR count 205: ok 8287 # ring membership passed 205: ok 8288 # correct SSSR count 205: ok 8289 # ring membership passed 205: ok 8290 # correct SSSR count 205: ok 8291 # ring membership passed 205: ok 8292 # correct SSSR count 205: ok 8293 # ring membership passed 205: ok 8294 # correct SSSR count 205: ok 8295 # ring membership passed 205: ok 8296 # correct SSSR count 205: ok 8297 # ring membership passed 205: ok 8298 # correct ring bond data 205: ok 8299 # correct ring bond data 205: ok 8300 # correct ring bond data 205: ok 8301 # correct ring bond data 205: ok 8302 # correct ring bond data 205: ok 8303 # correct ring bond data 205: ok 8304 # correct ring bond data 205: ok 8305 # correct ring bond data 205: ok 8306 # correct ring bond data 205: ok 8307 # correct ring bond data 205: ok 8308 # correct ring bond data 205: ok 8309 # correct ring bond data 205: ok 8310 # correct ring bond data 205: ok 8311 # correct ring bond data 205: ok 8312 # correct ring bond data 205: ok 8313 # correct ring bond data 205: ok 8314 # correct ring bond data 205: ok 8315 # correct ring bond data 205: ok 8316 # correct ring bond data 205: ok 8317 # SSSR size matches reference 205: ok 8318 # correct SSSR count 205: ok 8319 # ring membership passed 205: ok 8320 # correct SSSR count 205: ok 8321 # ring membership passed 205: ok 8322 # correct SSSR count 205: ok 8323 # ring membership passed 205: ok 8324 # correct SSSR count 205: ok 8325 # ring membership passed 205: ok 8326 # correct SSSR count 205: ok 8327 # ring membership passed 205: ok 8328 # correct SSSR count 205: ok 8329 # ring membership passed 205: ok 8330 # correct SSSR count 205: ok 8331 # ring membership passed 205: ok 8332 # correct SSSR count 205: ok 8333 # ring membership passed 205: ok 8334 # correct SSSR count 205: ok 8335 # ring membership passed 205: ok 8336 # correct SSSR count 205: ok 8337 # ring membership passed 205: ok 8338 # correct SSSR count 205: ok 8339 # ring membership passed 205: ok 8340 # correct SSSR count 205: ok 8341 # ring membership passed 205: ok 8342 # correct SSSR count 205: ok 8343 # ring membership passed 205: ok 8344 # correct SSSR count 205: ok 8345 # ring membership passed 205: ok 8346 # correct SSSR count 205: ok 8347 # ring membership passed 205: ok 8348 # correct SSSR count 205: ok 8349 # ring membership passed 205: ok 8350 # correct SSSR count 205: ok 8351 # ring membership passed 205: ok 8352 # correct SSSR count 205: ok 8353 # ring membership passed 205: ok 8354 # correct ring bond data 205: ok 8355 # correct ring bond data 205: ok 8356 # correct ring bond data 205: ok 8357 # correct ring bond data 205: ok 8358 # correct ring bond data 205: ok 8359 # correct ring bond data 205: ok 8360 # correct ring bond data 205: ok 8361 # correct ring bond data 205: ok 8362 # correct ring bond data 205: ok 8363 # correct ring bond data 205: ok 8364 # correct ring bond data 205: ok 8365 # correct ring bond data 205: ok 8366 # correct ring bond data 205: ok 8367 # correct ring bond data 205: ok 8368 # correct ring bond data 205: ok 8369 # correct ring bond data 205: ok 8370 # correct ring bond data 205: ok 8371 # correct ring bond data 205: ok 8372 # correct ring bond data 205: ok 8373 # correct ring bond data 205: ok 8374 # correct ring bond data 205: ok 8375 # SSSR size matches reference 205: ok 8376 # correct SSSR count 205: ok 8377 # ring membership passed 205: ok 8378 # correct SSSR count 205: ok 8379 # ring membership passed 205: ok 8380 # correct SSSR count 205: ok 8381 # ring membership passed 205: ok 8382 # correct SSSR count 205: ok 8383 # ring membership passed 205: ok 8384 # correct SSSR count 205: ok 8385 # ring membership passed 205: ok 8386 # correct SSSR count 205: ok 8387 # ring membership passed 205: ok 8388 # correct SSSR count 205: ok 8389 # ring membership passed 205: ok 8390 # correct SSSR count 205: ok 8391 # ring membership passed 205: ok 8392 # correct SSSR count 205: ok 8393 # ring membership passed 205: ok 8394 # correct SSSR count 205: ok 8395 # ring membership passed 205: ok 8396 # correct SSSR count 205: ok 8397 # ring membership passed 205: ok 8398 # correct SSSR count 205: ok 8399 # ring membership passed 205: ok 8400 # correct SSSR count 205: ok 8401 # ring membership passed 205: ok 8402 # correct SSSR count 205: ok 8403 # ring membership passed 205: ok 8404 # correct SSSR count 205: ok 8405 # ring membership passed 205: ok 8406 # correct SSSR count 205: ok 8407 # ring membership passed 205: ok 8408 # correct SSSR count 205: ok 8409 # ring membership passed 205: ok 8410 # correct SSSR count 205: ok 8411 # ring membership passed 205: ok 8412 # correct SSSR count 205: ok 8413 # ring membership passed 205: ok 8414 # correct SSSR count 205: ok 8415 # ring membership passed 205: ok 8416 # correct ring bond data 205: ok 8417 # correct ring bond data 205: ok 8418 # correct ring bond data 205: ok 8419 # correct ring bond data 205: ok 8420 # correct ring bond data 205: ok 8421 # correct ring bond data 205: ok 8422 # correct ring bond data 205: ok 8423 # correct ring bond data 205: ok 8424 # correct ring bond data 205: ok 8425 # correct ring bond data 205: ok 8426 # correct ring bond data 205: ok 8427 # correct ring bond data 205: ok 8428 # correct ring bond data 205: ok 8429 # SSSR size matches reference 205: ok 8430 # correct SSSR count 205: ok 8431 # ring membership passed 205: ok 8432 # correct SSSR count 205: ok 8433 # ring membership passed 205: ok 8434 # correct SSSR count 205: ok 8435 # ring membership passed 205: ok 8436 # correct SSSR count 205: ok 8437 # ring membership passed 205: ok 8438 # correct SSSR count 205: ok 8439 # ring membership passed 205: ok 8440 # correct SSSR count 205: ok 8441 # ring membership passed 205: ok 8442 # correct SSSR count 205: ok 8443 # ring membership passed 205: ok 8444 # correct SSSR count 205: ok 8445 # ring membership passed 205: ok 8446 # correct SSSR count 205: ok 8447 # ring membership passed 205: ok 8448 # correct SSSR count 205: ok 8449 # ring membership passed 205: ok 8450 # correct SSSR count 205: ok 8451 # ring membership passed 205: ok 8452 # correct SSSR count 205: ok 8453 # ring membership passed 205: ok 8454 # correct SSSR count 205: ok 8455 # ring membership passed 205: ok 8456 # correct ring bond data 205: ok 8457 # correct ring bond data 205: ok 8458 # correct ring bond data 205: ok 8459 # correct ring bond data 205: ok 8460 # correct ring bond data 205: ok 8461 # correct ring bond data 205: ok 8462 # correct ring bond data 205: ok 8463 # correct ring bond data 205: ok 8464 # correct ring bond data 205: ok 8465 # correct ring bond data 205: ok 8466 # correct ring bond data 205: ok 8467 # correct ring bond data 205: ok 8468 # correct ring bond data 205: ok 8469 # correct ring bond data 205: ok 8470 # correct ring bond data 205: ok 8471 # correct ring bond data 205: ok 8472 # correct ring bond data 205: ok 8473 # correct ring bond data 205: ok 8474 # correct ring bond data 205: ok 8475 # SSSR size matches reference 205: ok 8476 # correct SSSR count 205: ok 8477 # ring membership passed 205: ok 8478 # correct SSSR count 205: ok 8479 # ring membership passed 205: ok 8480 # correct SSSR count 205: ok 8481 # ring membership passed 205: ok 8482 # correct SSSR count 205: ok 8483 # ring membership passed 205: ok 8484 # correct SSSR count 205: ok 8485 # ring membership passed 205: ok 8486 # correct SSSR count 205: ok 8487 # ring membership passed 205: ok 8488 # correct SSSR count 205: ok 8489 # ring membership passed 205: ok 8490 # correct SSSR count 205: ok 8491 # ring membership passed 205: ok 8492 # correct SSSR count 205: ok 8493 # ring membership passed 205: ok 8494 # correct SSSR count 205: ok 8495 # ring membership passed 205: ok 8496 # correct SSSR count 205: ok 8497 # ring membership passed 205: ok 8498 # correct SSSR count 205: ok 8499 # ring membership passed 205: ok 8500 # correct SSSR count 205: ok 8501 # ring membership passed 205: ok 8502 # correct SSSR count 205: ok 8503 # ring membership passed 205: ok 8504 # correct SSSR count 205: ok 8505 # ring membership passed 205: ok 8506 # correct SSSR count 205: ok 8507 # ring membership passed 205: ok 8508 # correct SSSR count 205: ok 8509 # ring membership passed 205: ok 8510 # correct SSSR count 205: ok 8511 # ring membership passed 205: ok 8512 # correct ring bond data 205: ok 8513 # correct ring bond data 205: ok 8514 # correct ring bond data 205: ok 8515 # correct ring bond data 205: ok 8516 # correct ring bond data 205: ok 8517 # correct ring bond data 205: ok 8518 # correct ring bond data 205: ok 8519 # correct ring bond data 205: ok 8520 # correct ring bond data 205: ok 8521 # correct ring bond data 205: ok 8522 # correct ring bond data 205: ok 8523 # correct ring bond data 205: ok 8524 # correct ring bond data 205: ok 8525 # correct ring bond data 205: ok 8526 # correct ring bond data 205: ok 8527 # correct ring bond data 205: ok 8528 # SSSR size matches reference 205: ok 8529 # correct SSSR count 205: ok 8530 # ring membership passed 205: ok 8531 # correct SSSR count 205: ok 8532 # ring membership passed 205: ok 8533 # correct SSSR count 205: ok 8534 # ring membership passed 205: ok 8535 # correct SSSR count 205: ok 8536 # ring membership passed 205: ok 8537 # correct SSSR count 205: ok 8538 # ring membership passed 205: ok 8539 # correct SSSR count 205: ok 8540 # ring membership passed 205: ok 8541 # correct SSSR count 205: ok 8542 # ring membership passed 205: ok 8543 # correct SSSR count 205: ok 8544 # ring membership passed 205: ok 8545 # correct SSSR count 205: ok 8546 # ring membership passed 205: ok 8547 # correct SSSR count 205: ok 8548 # ring membership passed 205: ok 8549 # correct SSSR count 205: ok 8550 # ring membership passed 205: ok 8551 # correct SSSR count 205: ok 8552 # ring membership passed 205: ok 8553 # correct SSSR count 205: ok 8554 # ring membership passed 205: ok 8555 # correct SSSR count 205: ok 8556 # ring membership passed 205: ok 8557 # correct SSSR count 205: ok 8558 # ring membership passed 205: ok 8559 # correct ring bond data 205: ok 8560 # correct ring bond data 205: ok 8561 # correct ring bond data 205: ok 8562 # correct ring bond data 205: ok 8563 # correct ring bond data 205: ok 8564 # correct ring bond data 205: ok 8565 # correct ring bond data 205: ok 8566 # correct ring bond data 205: ok 8567 # correct ring bond data 205: ok 8568 # correct ring bond data 205: ok 8569 # correct ring bond data 205: ok 8570 # correct ring bond data 205: ok 8571 # correct ring bond data 205: ok 8572 # correct ring bond data 205: ok 8573 # correct ring bond data 205: ok 8574 # correct ring bond data 205: ok 8575 # correct ring bond data 205: ok 8576 # correct ring bond data 205: ok 8577 # correct ring bond data 205: ok 8578 # SSSR size matches reference 205: ok 8579 # correct SSSR count 205: ok 8580 # ring membership passed 205: ok 8581 # correct SSSR count 205: ok 8582 # ring membership passed 205: ok 8583 # correct SSSR count 205: ok 8584 # ring membership passed 205: ok 8585 # correct SSSR count 205: ok 8586 # ring membership passed 205: ok 8587 # correct SSSR count 205: ok 8588 # ring membership passed 205: ok 8589 # correct SSSR count 205: ok 8590 # ring membership passed 205: ok 8591 # correct SSSR count 205: ok 8592 # ring membership passed 205: ok 8593 # correct SSSR count 205: ok 8594 # ring membership passed 205: ok 8595 # correct SSSR count 205: ok 8596 # ring membership passed 205: ok 8597 # correct SSSR count 205: ok 8598 # ring membership passed 205: ok 8599 # correct SSSR count 205: ok 8600 # ring membership passed 205: ok 8601 # correct SSSR count 205: ok 8602 # ring membership passed 205: ok 8603 # correct SSSR count 205: ok 8604 # ring membership passed 205: ok 8605 # correct SSSR count 205: ok 8606 # ring membership passed 205: ok 8607 # correct SSSR count 205: ok 8608 # ring membership passed 205: ok 8609 # correct SSSR count 205: ok 8610 # ring membership passed 205: ok 8611 # correct SSSR count 205: ok 8612 # ring membership passed 205: ok 8613 # correct SSSR count 205: ok 8614 # ring membership passed 205: ok 8615 # correct ring bond data 205: ok 8616 # correct ring bond data 205: ok 8617 # correct ring bond data 205: ok 8618 # correct ring bond data 205: ok 8619 # correct ring bond data 205: ok 8620 # correct ring bond data 205: ok 8621 # correct ring bond data 205: ok 8622 # correct ring bond data 205: ok 8623 # correct ring bond data 205: ok 8624 # correct ring bond data 205: ok 8625 # correct ring bond data 205: ok 8626 # correct ring bond data 205: ok 8627 # correct ring bond data 205: ok 8628 # correct ring bond data 205: ok 8629 # correct ring bond data 205: ok 8630 # correct ring bond data 205: ok 8631 # correct ring bond data 205: ok 8632 # correct ring bond data 205: ok 8633 # correct ring bond data 205: ok 8634 # correct ring bond data 205: ok 8635 # correct ring bond data 205: ok 8636 # correct ring bond data 205: ok 8637 # correct ring bond data 205: ok 8638 # correct ring bond data 205: ok 8639 # correct ring bond data 205: ok 8640 # correct ring bond data 205: ok 8641 # SSSR size matches reference 205: ok 8642 # correct SSSR count 205: ok 8643 # ring membership passed 205: ok 8644 # correct SSSR count 205: ok 8645 # ring membership passed 205: ok 8646 # correct SSSR count 205: ok 8647 # ring membership passed 205: ok 8648 # correct SSSR count 205: ok 8649 # ring membership passed 205: ok 8650 # correct SSSR count 205: ok 8651 # ring membership passed 205: ok 8652 # correct SSSR count 205: ok 8653 # ring membership passed 205: ok 8654 # correct SSSR count 205: ok 8655 # ring membership passed 205: ok 8656 # correct SSSR count 205: ok 8657 # ring membership passed 205: ok 8658 # correct SSSR count 205: ok 8659 # ring membership passed 205: ok 8660 # correct SSSR count 205: ok 8661 # ring membership passed 205: ok 8662 # correct SSSR count 205: ok 8663 # ring membership passed 205: ok 8664 # correct SSSR count 205: ok 8665 # ring membership passed 205: ok 8666 # correct SSSR count 205: ok 8667 # ring membership passed 205: ok 8668 # correct SSSR count 205: ok 8669 # ring membership passed 205: ok 8670 # correct SSSR count 205: ok 8671 # ring membership passed 205: ok 8672 # correct SSSR count 205: ok 8673 # ring membership passed 205: ok 8674 # correct SSSR count 205: ok 8675 # ring membership passed 205: ok 8676 # correct SSSR count 205: ok 8677 # ring membership passed 205: ok 8678 # correct SSSR count 205: ok 8679 # ring membership passed 205: ok 8680 # correct SSSR count 205: ok 8681 # ring membership passed 205: ok 8682 # correct SSSR count 205: ok 8683 # ring membership passed 205: ok 8684 # correct SSSR count 205: ok 8685 # ring membership passed 205: ok 8686 # correct SSSR count 205: ok 8687 # ring membership passed 205: ok 8688 # correct SSSR count 205: ok 8689 # ring membership passed 205: ok 8690 # correct ring bond data 205: ok 8691 # correct ring bond data 205: ok 8692 # correct ring bond data 205: ok 8693 # correct ring bond data 205: ok 8694 # correct ring bond data 205: ok 8695 # correct ring bond data 205: ok 8696 # correct ring bond data 205: ok 8697 # correct ring bond data 205: ok 8698 # correct ring bond data 205: ok 8699 # correct ring bond data 205: ok 8700 # correct ring bond data 205: ok 8701 # correct ring bond data 205: ok 8702 # correct ring bond data 205: ok 8703 # correct ring bond data 205: ok 8704 # correct ring bond data 205: ok 8705 # correct ring bond data 205: ok 8706 # correct ring bond data 205: ok 8707 # correct ring bond data 205: ok 8708 # correct ring bond data 205: ok 8709 # correct ring bond data 205: ok 8710 # correct ring bond data 205: ok 8711 # correct ring bond data 205: ok 8712 # correct ring bond data 205: ok 8713 # correct ring bond data 205: ok 8714 # correct ring bond data 205: ok 8715 # correct ring bond data 205: ok 8716 # correct ring bond data 205: ok 8717 # correct ring bond data 205: ok 8718 # correct ring bond data 205: ok 8719 # correct ring bond data 205: ok 8720 # correct ring bond data 205: ok 8721 # correct ring bond data 205: ok 8722 # correct ring bond data 205: ok 8723 # correct ring bond data 205: ok 8724 # SSSR size matches reference 205: ok 8725 # correct SSSR count 205: ok 8726 # ring membership passed 205: ok 8727 # correct SSSR count 205: ok 8728 # ring membership passed 205: ok 8729 # correct SSSR count 205: ok 8730 # ring membership passed 205: ok 8731 # correct SSSR count 205: ok 8732 # ring membership passed 205: ok 8733 # correct SSSR count 205: ok 8734 # ring membership passed 205: ok 8735 # correct SSSR count 205: ok 8736 # ring membership passed 205: ok 8737 # correct SSSR count 205: ok 8738 # ring membership passed 205: ok 8739 # correct SSSR count 205: ok 8740 # ring membership passed 205: ok 8741 # correct SSSR count 205: ok 8742 # ring membership passed 205: ok 8743 # correct SSSR count 205: ok 8744 # ring membership passed 205: ok 8745 # correct SSSR count 205: ok 8746 # ring membership passed 205: ok 8747 # correct SSSR count 205: ok 8748 # ring membership passed 205: ok 8749 # correct SSSR count 205: ok 8750 # ring membership passed 205: ok 8751 # correct SSSR count 205: ok 8752 # ring membership passed 205: ok 8753 # correct SSSR count 205: ok 8754 # ring membership passed 205: ok 8755 # correct SSSR count 205: ok 8756 # ring membership passed 205: ok 8757 # correct SSSR count 205: ok 8758 # ring membership passed 205: ok 8759 # correct SSSR count 205: ok 8760 # ring membership passed 205: ok 8761 # correct SSSR count 205: ok 8762 # ring membership passed 205: ok 8763 # correct SSSR count 205: ok 8764 # ring membership passed 205: ok 8765 # correct SSSR count 205: ok 8766 # ring membership passed 205: ok 8767 # correct SSSR count 205: ok 8768 # ring membership passed 205: ok 8769 # correct SSSR count 205: ok 8770 # ring membership passed 205: ok 8771 # correct SSSR count 205: ok 8772 # ring membership passed 205: ok 8773 # correct SSSR count 205: ok 8774 # ring membership passed 205: ok 8775 # correct SSSR count 205: ok 8776 # ring membership passed 205: ok 8777 # correct SSSR count 205: ok 8778 # ring membership passed 205: ok 8779 # correct SSSR count 205: ok 8780 # ring membership passed 205: ok 8781 # correct SSSR count 205: ok 8782 # ring membership passed 205: ok 8783 # correct SSSR count 205: ok 8784 # ring membership passed 205: ok 8785 # correct SSSR count 205: ok 8786 # ring membership passed 205: ok 8787 # correct SSSR count 205: ok 8788 # ring membership passed 205: ok 8789 # correct ring bond data 205: ok 8790 # correct ring bond data 205: ok 8791 # correct ring bond data 205: ok 8792 # correct ring bond data 205: ok 8793 # correct ring bond data 205: ok 8794 # correct ring bond data 205: ok 8795 # correct ring bond data 205: ok 8796 # correct ring bond data 205: ok 8797 # correct ring bond data 205: ok 8798 # correct ring bond data 205: ok 8799 # correct ring bond data 205: ok 8800 # correct ring bond data 205: ok 8801 # correct ring bond data 205: ok 8802 # correct ring bond data 205: ok 8803 # correct ring bond data 205: ok 8804 # correct ring bond data 205: ok 8805 # correct ring bond data 205: ok 8806 # correct ring bond data 205: ok 8807 # correct ring bond data 205: ok 8808 # correct ring bond data 205: ok 8809 # correct ring bond data 205: ok 8810 # correct ring bond data 205: ok 8811 # correct ring bond data 205: ok 8812 # correct ring bond data 205: ok 8813 # correct ring bond data 205: ok 8814 # correct ring bond data 205: ok 8815 # correct ring bond data 205: ok 8816 # correct ring bond data 205: ok 8817 # correct ring bond data 205: ok 8818 # correct ring bond data 205: ok 8819 # correct ring bond data 205: ok 8820 # SSSR size matches reference 205: ok 8821 # correct SSSR count 205: ok 8822 # ring membership passed 205: ok 8823 # correct SSSR count 205: ok 8824 # ring membership passed 205: ok 8825 # correct SSSR count 205: ok 8826 # ring membership passed 205: ok 8827 # correct SSSR count 205: ok 8828 # ring membership passed 205: ok 8829 # correct SSSR count 205: ok 8830 # ring membership passed 205: ok 8831 # correct SSSR count 205: ok 8832 # ring membership passed 205: ok 8833 # correct SSSR count 205: ok 8834 # ring membership passed 205: ok 8835 # correct SSSR count 205: ok 8836 # ring membership passed 205: ok 8837 # correct SSSR count 205: ok 8838 # ring membership passed 205: ok 8839 # correct SSSR count 205: ok 8840 # ring membership passed 205: ok 8841 # correct SSSR count 205: ok 8842 # ring membership passed 205: ok 8843 # correct SSSR count 205: ok 8844 # ring membership passed 205: ok 8845 # correct SSSR count 205: ok 8846 # ring membership passed 205: ok 8847 # correct SSSR count 205: ok 8848 # ring membership passed 205: ok 8849 # correct SSSR count 205: ok 8850 # ring membership passed 205: ok 8851 # correct SSSR count 205: ok 8852 # ring membership passed 205: ok 8853 # correct SSSR count 205: ok 8854 # ring membership passed 205: ok 8855 # correct SSSR count 205: ok 8856 # ring membership passed 205: ok 8857 # correct SSSR count 205: ok 8858 # ring membership passed 205: ok 8859 # correct SSSR count 205: ok 8860 # ring membership passed 205: ok 8861 # correct SSSR count 205: ok 8862 # ring membership passed 205: ok 8863 # correct SSSR count 205: ok 8864 # ring membership passed 205: ok 8865 # correct SSSR count 205: ok 8866 # ring membership passed 205: ok 8867 # correct SSSR count 205: ok 8868 # ring membership passed 205: ok 8869 # correct SSSR count 205: ok 8870 # ring membership passed 205: ok 8871 # correct SSSR count 205: ok 8872 # ring membership passed 205: ok 8873 # correct SSSR count 205: ok 8874 # ring membership passed 205: ok 8875 # correct SSSR count 205: ok 8876 # ring membership passed 205: ok 8877 # correct SSSR count 205: ok 8878 # ring membership passed 205: ok 8879 # correct ring bond data 205: ok 8880 # correct ring bond data 205: ok 8881 # correct ring bond data 205: ok 8882 # correct ring bond data 205: ok 8883 # correct ring bond data 205: ok 8884 # correct ring bond data 205: ok 8885 # correct ring bond data 205: ok 8886 # correct ring bond data 205: ok 8887 # correct ring bond data 205: ok 8888 # SSSR size matches reference 205: ok 8889 # correct SSSR count 205: ok 8890 # ring membership passed 205: ok 8891 # correct SSSR count 205: ok 8892 # ring membership passed 205: ok 8893 # correct SSSR count 205: ok 8894 # ring membership passed 205: ok 8895 # correct SSSR count 205: ok 8896 # ring membership passed 205: ok 8897 # correct SSSR count 205: ok 8898 # ring membership passed 205: ok 8899 # correct SSSR count 205: ok 8900 # ring membership passed 205: ok 8901 # correct SSSR count 205: ok 8902 # ring membership passed 205: ok 8903 # correct SSSR count 205: ok 8904 # ring membership passed 205: ok 8905 # correct SSSR count 205: ok 8906 # ring membership passed 205: ok 8907 # correct ring bond data 205: ok 8908 # correct ring bond data 205: ok 8909 # correct ring bond data 205: ok 8910 # correct ring bond data 205: ok 8911 # correct ring bond data 205: ok 8912 # correct ring bond data 205: ok 8913 # correct ring bond data 205: ok 8914 # correct ring bond data 205: ok 8915 # correct ring bond data 205: ok 8916 # correct ring bond data 205: ok 8917 # correct ring bond data 205: ok 8918 # correct ring bond data 205: ok 8919 # correct ring bond data 205: ok 8920 # correct ring bond data 205: ok 8921 # correct ring bond data 205: ok 8922 # correct ring bond data 205: ok 8923 # correct ring bond data 205: ok 8924 # correct ring bond data 205: ok 8925 # SSSR size matches reference 205: ok 8926 # correct SSSR count 205: ok 8927 # ring membership passed 205: ok 8928 # correct SSSR count 205: ok 8929 # ring membership passed 205: ok 8930 # correct SSSR count 205: ok 8931 # ring membership passed 205: ok 8932 # correct SSSR count 205: ok 8933 # ring membership passed 205: ok 8934 # correct SSSR count 205: ok 8935 # ring membership passed 205: ok 8936 # correct SSSR count 205: ok 8937 # ring membership passed 205: ok 8938 # correct SSSR count 205: ok 8939 # ring membership passed 205: ok 8940 # correct SSSR count 205: ok 8941 # ring membership passed 205: ok 8942 # correct SSSR count 205: ok 8943 # ring membership passed 205: ok 8944 # correct SSSR count 205: ok 8945 # ring membership passed 205: ok 8946 # correct SSSR count 205: ok 8947 # ring membership passed 205: ok 8948 # correct SSSR count 205: ok 8949 # ring membership passed 205: ok 8950 # correct SSSR count 205: ok 8951 # ring membership passed 205: ok 8952 # correct SSSR count 205: ok 8953 # ring membership passed 205: ok 8954 # correct SSSR count 205: ok 8955 # ring membership passed 205: ok 8956 # correct SSSR count 205: ok 8957 # ring membership passed 205: ok 8958 # correct SSSR count 205: ok 8959 # ring membership passed 205: ok 8960 # correct ring bond data 205: ok 8961 # correct ring bond data 205: ok 8962 # correct ring bond data 205: ok 8963 # correct ring bond data 205: ok 8964 # correct ring bond data 205: ok 8965 # correct ring bond data 205: ok 8966 # correct ring bond data 205: ok 8967 # correct ring bond data 205: ok 8968 # correct ring bond data 205: ok 8969 # correct ring bond data 205: ok 8970 # correct ring bond data 205: ok 8971 # correct ring bond data 205: ok 8972 # correct ring bond data 205: ok 8973 # correct ring bond data 205: ok 8974 # SSSR size matches reference 205: ok 8975 # correct SSSR count 205: ok 8976 # ring membership passed 205: ok 8977 # correct SSSR count 205: ok 8978 # ring membership passed 205: ok 8979 # correct SSSR count 205: ok 8980 # ring membership passed 205: ok 8981 # correct SSSR count 205: ok 8982 # ring membership passed 205: ok 8983 # correct SSSR count 205: ok 8984 # ring membership passed 205: ok 8985 # correct SSSR count 205: ok 8986 # ring membership passed 205: ok 8987 # correct SSSR count 205: ok 8988 # ring membership passed 205: ok 8989 # correct SSSR count 205: ok 8990 # ring membership passed 205: ok 8991 # correct SSSR count 205: ok 8992 # ring membership passed 205: ok 8993 # correct SSSR count 205: ok 8994 # ring membership passed 205: ok 8995 # correct SSSR count 205: ok 8996 # ring membership passed 205: ok 8997 # correct SSSR count 205: ok 8998 # ring membership passed 205: ok 8999 # correct SSSR count 205: ok 9000 # ring membership passed 205: ok 9001 # correct ring bond data 205: ok 9002 # correct ring bond data 205: ok 9003 # correct ring bond data 205: ok 9004 # correct ring bond data 205: ok 9005 # correct ring bond data 205: ok 9006 # correct ring bond data 205: ok 9007 # correct ring bond data 205: ok 9008 # correct ring bond data 205: ok 9009 # correct ring bond data 205: ok 9010 # correct ring bond data 205: ok 9011 # correct ring bond data 205: ok 9012 # correct ring bond data 205: ok 9013 # correct ring bond data 205: ok 9014 # correct ring bond data 205: ok 9015 # SSSR size matches reference 205: ok 9016 # correct SSSR count 205: ok 9017 # ring membership passed 205: ok 9018 # correct SSSR count 205: ok 9019 # ring membership passed 205: ok 9020 # correct SSSR count 205: ok 9021 # ring membership passed 205: ok 9022 # correct SSSR count 205: ok 9023 # ring membership passed 205: ok 9024 # correct SSSR count 205: ok 9025 # ring membership passed 205: ok 9026 # correct SSSR count 205: ok 9027 # ring membership passed 205: ok 9028 # correct SSSR count 205: ok 9029 # ring membership passed 205: ok 9030 # correct SSSR count 205: ok 9031 # ring membership passed 205: ok 9032 # correct SSSR count 205: ok 9033 # ring membership passed 205: ok 9034 # correct SSSR count 205: ok 9035 # ring membership passed 205: ok 9036 # correct SSSR count 205: ok 9037 # ring membership passed 205: ok 9038 # correct SSSR count 205: ok 9039 # ring membership passed 205: ok 9040 # correct SSSR count 205: ok 9041 # ring membership passed 205: ok 9042 # correct SSSR count 205: ok 9043 # ring membership passed 205: ok 9044 # correct ring bond data 205: ok 9045 # correct ring bond data 205: ok 9046 # correct ring bond data 205: ok 9047 # correct ring bond data 205: ok 9048 # correct ring bond data 205: ok 9049 # correct ring bond data 205: ok 9050 # correct ring bond data 205: ok 9051 # correct ring bond data 205: ok 9052 # correct ring bond data 205: ok 9053 # correct ring bond data 205: ok 9054 # correct ring bond data 205: ok 9055 # SSSR size matches reference 205: ok 9056 # correct SSSR count 205: ok 9057 # ring membership passed 205: ok 9058 # correct SSSR count 205: ok 9059 # ring membership passed 205: ok 9060 # correct SSSR count 205: ok 9061 # ring membership passed 205: ok 9062 # correct SSSR count 205: ok 9063 # ring membership passed 205: ok 9064 # correct SSSR count 205: ok 9065 # ring membership passed 205: ok 9066 # correct SSSR count 205: ok 9067 # ring membership passed 205: ok 9068 # correct SSSR count 205: ok 9069 # ring membership passed 205: ok 9070 # correct SSSR count 205: ok 9071 # ring membership passed 205: ok 9072 # correct SSSR count 205: ok 9073 # ring membership passed 205: ok 9074 # correct SSSR count 205: ok 9075 # ring membership passed 205: ok 9076 # correct SSSR count 205: ok 9077 # ring membership passed 205: ok 9078 # correct SSSR count 205: ok 9079 # ring membership passed 205: ok 9080 # correct ring bond data 205: ok 9081 # correct ring bond data 205: ok 9082 # correct ring bond data 205: ok 9083 # correct ring bond data 205: ok 9084 # correct ring bond data 205: ok 9085 # correct ring bond data 205: ok 9086 # correct ring bond data 205: ok 9087 # correct ring bond data 205: ok 9088 # correct ring bond data 205: ok 9089 # correct ring bond data 205: ok 9090 # correct ring bond data 205: ok 9091 # correct ring bond data 205: ok 9092 # correct ring bond data 205: ok 9093 # correct ring bond data 205: ok 9094 # correct ring bond data 205: ok 9095 # correct ring bond data 205: ok 9096 # correct ring bond data 205: ok 9097 # correct ring bond data 205: ok 9098 # correct ring bond data 205: ok 9099 # correct ring bond data 205: ok 9100 # correct ring bond data 205: ok 9101 # correct ring bond data 205: ok 9102 # correct ring bond data 205: ok 9103 # correct ring bond data 205: ok 9104 # correct ring bond data 205: ok 9105 # correct ring bond data 205: ok 9106 # correct ring bond data 205: ok 9107 # correct ring bond data 205: ok 9108 # correct ring bond data 205: ok 9109 # SSSR size matches reference 205: ok 9110 # correct SSSR count 205: ok 9111 # ring membership passed 205: ok 9112 # correct SSSR count 205: ok 9113 # ring membership passed 205: ok 9114 # correct SSSR count 205: ok 9115 # ring membership passed 205: ok 9116 # correct SSSR count 205: ok 9117 # ring membership passed 205: ok 9118 # correct SSSR count 205: ok 9119 # ring membership passed 205: ok 9120 # correct SSSR count 205: ok 9121 # ring membership passed 205: ok 9122 # correct SSSR count 205: ok 9123 # ring membership passed 205: ok 9124 # correct SSSR count 205: ok 9125 # ring membership passed 205: ok 9126 # correct SSSR count 205: ok 9127 # ring membership passed 205: ok 9128 # correct SSSR count 205: ok 9129 # ring membership passed 205: ok 9130 # correct SSSR count 205: ok 9131 # ring membership passed 205: ok 9132 # correct SSSR count 205: ok 9133 # ring membership passed 205: ok 9134 # correct SSSR count 205: ok 9135 # ring membership passed 205: ok 9136 # correct SSSR count 205: ok 9137 # ring membership passed 205: ok 9138 # correct SSSR count 205: ok 9139 # ring membership passed 205: ok 9140 # correct SSSR count 205: ok 9141 # ring membership passed 205: ok 9142 # correct SSSR count 205: ok 9143 # ring membership passed 205: ok 9144 # correct SSSR count 205: ok 9145 # ring membership passed 205: ok 9146 # correct SSSR count 205: ok 9147 # ring membership passed 205: ok 9148 # correct SSSR count 205: ok 9149 # ring membership passed 205: ok 9150 # correct SSSR count 205: ok 9151 # ring membership passed 205: ok 9152 # correct SSSR count 205: ok 9153 # ring membership passed 205: ok 9154 # correct SSSR count 205: ok 9155 # ring membership passed 205: ok 9156 # correct SSSR count 205: ok 9157 # ring membership passed 205: ok 9158 # correct SSSR count 205: ok 9159 # ring membership passed 205: ok 9160 # correct SSSR count 205: ok 9161 # ring membership passed 205: ok 9162 # correct SSSR count 205: ok 9163 # ring membership passed 205: ok 9164 # correct SSSR count 205: ok 9165 # ring membership passed 205: ok 9166 # correct ring bond data 205: ok 9167 # correct ring bond data 205: ok 9168 # correct ring bond data 205: ok 9169 # correct ring bond data 205: ok 9170 # correct ring bond data 205: ok 9171 # correct ring bond data 205: ok 9172 # correct ring bond data 205: ok 9173 # correct ring bond data 205: ok 9174 # correct ring bond data 205: ok 9175 # correct ring bond data 205: ok 9176 # correct ring bond data 205: ok 9177 # correct ring bond data 205: ok 9178 # correct ring bond data 205: ok 9179 # correct ring bond data 205: ok 9180 # correct ring bond data 205: ok 9181 # correct ring bond data 205: ok 9182 # correct ring bond data 205: ok 9183 # correct ring bond data 205: ok 9184 # correct ring bond data 205: ok 9185 # correct ring bond data 205: ok 9186 # correct ring bond data 205: ok 9187 # correct ring bond data 205: ok 9188 # correct ring bond data 205: ok 9189 # correct ring bond data 205: ok 9190 # correct ring bond data 205: ok 9191 # correct ring bond data 205: ok 9192 # correct ring bond data 205: ok 9193 # correct ring bond data 205: ok 9194 # correct ring bond data 205: ok 9195 # correct ring bond data 205: ok 9196 # correct ring bond data 205: ok 9197 # SSSR size matches reference 205: ok 9198 # correct SSSR count 205: ok 9199 # ring membership passed 205: ok 9200 # correct SSSR count 205: ok 9201 # ring membership passed 205: ok 9202 # correct SSSR count 205: ok 9203 # ring membership passed 205: ok 9204 # correct SSSR count 205: ok 9205 # ring membership passed 205: ok 9206 # correct SSSR count 205: ok 9207 # ring membership passed 205: ok 9208 # correct SSSR count 205: ok 9209 # ring membership passed 205: ok 9210 # correct SSSR count 205: ok 9211 # ring membership passed 205: ok 9212 # correct SSSR count 205: ok 9213 # ring membership passed 205: ok 9214 # correct SSSR count 205: ok 9215 # ring membership passed 205: ok 9216 # correct SSSR count 205: ok 9217 # ring membership passed 205: ok 9218 # correct SSSR count 205: ok 9219 # ring membership passed 205: ok 9220 # correct SSSR count 205: ok 9221 # ring membership passed 205: ok 9222 # correct SSSR count 205: ok 9223 # ring membership passed 205: ok 9224 # correct SSSR count 205: ok 9225 # ring membership passed 205: ok 9226 # correct SSSR count 205: ok 9227 # ring membership passed 205: ok 9228 # correct SSSR count 205: ok 9229 # ring membership passed 205: ok 9230 # correct SSSR count 205: ok 9231 # ring membership passed 205: ok 9232 # correct SSSR count 205: ok 9233 # ring membership passed 205: ok 9234 # correct SSSR count 205: ok 9235 # ring membership passed 205: ok 9236 # correct SSSR count 205: ok 9237 # ring membership passed 205: ok 9238 # correct SSSR count 205: ok 9239 # ring membership passed 205: ok 9240 # correct SSSR count 205: ok 9241 # ring membership passed 205: ok 9242 # correct SSSR count 205: ok 9243 # ring membership passed 205: ok 9244 # correct SSSR count 205: ok 9245 # ring membership passed 205: ok 9246 # correct SSSR count 205: ok 9247 # ring membership passed 205: ok 9248 # correct SSSR count 205: ok 9249 # ring membership passed 205: ok 9250 # correct SSSR count 205: ok 9251 # ring membership passed 205: ok 9252 # correct SSSR count 205: ok 9253 # ring membership passed 205: ok 9254 # correct ring bond data 205: ok 9255 # correct ring bond data 205: ok 9256 # correct ring bond data 205: ok 9257 # correct ring bond data 205: ok 9258 # correct ring bond data 205: ok 9259 # correct ring bond data 205: ok 9260 # correct ring bond data 205: ok 9261 # correct ring bond data 205: ok 9262 # correct ring bond data 205: ok 9263 # correct ring bond data 205: ok 9264 # correct ring bond data 205: ok 9265 # correct ring bond data 205: ok 9266 # correct ring bond data 205: ok 9267 # correct ring bond data 205: ok 9268 # correct ring bond data 205: ok 9269 # correct ring bond data 205: ok 9270 # correct ring bond data 205: ok 9271 # correct ring bond data 205: ok 9272 # correct ring bond data 205: ok 9273 # SSSR size matches reference 205: ok 9274 # correct SSSR count 205: ok 9275 # ring membership passed 205: ok 9276 # correct SSSR count 205: ok 9277 # ring membership passed 205: ok 9278 # correct SSSR count 205: ok 9279 # ring membership passed 205: ok 9280 # correct SSSR count 205: ok 9281 # ring membership passed 205: ok 9282 # correct SSSR count 205: ok 9283 # ring membership passed 205: ok 9284 # correct SSSR count 205: ok 9285 # ring membership passed 205: ok 9286 # correct SSSR count 205: ok 9287 # ring membership passed 205: ok 9288 # correct SSSR count 205: ok 9289 # ring membership passed 205: ok 9290 # correct SSSR count 205: ok 9291 # ring membership passed 205: ok 9292 # correct SSSR count 205: ok 9293 # ring membership passed 205: ok 9294 # correct SSSR count 205: ok 9295 # ring membership passed 205: ok 9296 # correct SSSR count 205: ok 9297 # ring membership passed 205: ok 9298 # correct SSSR count 205: ok 9299 # ring membership passed 205: ok 9300 # correct SSSR count 205: ok 9301 # ring membership passed 205: ok 9302 # correct SSSR count 205: ok 9303 # ring membership passed 205: ok 9304 # correct SSSR count 205: ok 9305 # ring membership passed 205: ok 9306 # correct SSSR count 205: ok 9307 # ring membership passed 205: ok 9308 # correct SSSR count 205: ok 9309 # ring membership passed 205: ok 9310 # correct SSSR count 205: ok 9311 # ring membership passed 205: ok 9312 # correct ring bond data 205: ok 9313 # correct ring bond data 205: ok 9314 # correct ring bond data 205: ok 9315 # correct ring bond data 205: ok 9316 # correct ring bond data 205: ok 9317 # correct ring bond data 205: ok 9318 # correct ring bond data 205: ok 9319 # correct ring bond data 205: ok 9320 # correct ring bond data 205: ok 9321 # correct ring bond data 205: ok 9322 # correct ring bond data 205: ok 9323 # correct ring bond data 205: ok 9324 # correct ring bond data 205: ok 9325 # correct ring bond data 205: ok 9326 # correct ring bond data 205: ok 9327 # correct ring bond data 205: ok 9328 # correct ring bond data 205: ok 9329 # correct ring bond data 205: ok 9330 # correct ring bond data 205: ok 9331 # correct ring bond data 205: ok 9332 # correct ring bond data 205: ok 9333 # correct ring bond data 205: ok 9334 # correct ring bond data 205: ok 9335 # correct ring bond data 205: ok 9336 # correct ring bond data 205: ok 9337 # SSSR size matches reference 205: ok 9338 # correct SSSR count 205: ok 9339 # ring membership passed 205: ok 9340 # correct SSSR count 205: ok 9341 # ring membership passed 205: ok 9342 # correct SSSR count 205: ok 9343 # ring membership passed 205: ok 9344 # correct SSSR count 205: ok 9345 # ring membership passed 205: ok 9346 # correct SSSR count 205: ok 9347 # ring membership passed 205: ok 9348 # correct SSSR count 205: ok 9349 # ring membership passed 205: ok 9350 # correct SSSR count 205: ok 9351 # ring membership passed 205: ok 9352 # correct SSSR count 205: ok 9353 # ring membership passed 205: ok 9354 # correct SSSR count 205: ok 9355 # ring membership passed 205: ok 9356 # correct SSSR count 205: ok 9357 # ring membership passed 205: ok 9358 # correct SSSR count 205: ok 9359 # ring membership passed 205: ok 9360 # correct SSSR count 205: ok 9361 # ring membership passed 205: ok 9362 # correct SSSR count 205: ok 9363 # ring membership passed 205: ok 9364 # correct SSSR count 205: ok 9365 # ring membership passed 205: ok 9366 # correct SSSR count 205: ok 9367 # ring membership passed 205: ok 9368 # correct SSSR count 205: ok 9369 # ring membership passed 205: ok 9370 # correct SSSR count 205: ok 9371 # ring membership passed 205: ok 9372 # correct SSSR count 205: ok 9373 # ring membership passed 205: ok 9374 # correct SSSR count 205: ok 9375 # ring membership passed 205: ok 9376 # correct SSSR count 205: ok 9377 # ring membership passed 205: ok 9378 # correct SSSR count 205: ok 9379 # ring membership passed 205: ok 9380 # correct SSSR count 205: ok 9381 # ring membership passed 205: ok 9382 # correct ring bond data 205: ok 9383 # correct ring bond data 205: ok 9384 # correct ring bond data 205: ok 9385 # correct ring bond data 205: ok 9386 # correct ring bond data 205: ok 9387 # correct ring bond data 205: ok 9388 # correct ring bond data 205: ok 9389 # correct ring bond data 205: ok 9390 # correct ring bond data 205: ok 9391 # correct ring bond data 205: ok 9392 # correct ring bond data 205: ok 9393 # correct ring bond data 205: ok 9394 # correct ring bond data 205: ok 9395 # correct ring bond data 205: ok 9396 # correct ring bond data 205: ok 9397 # correct ring bond data 205: ok 9398 # correct ring bond data 205: ok 9399 # correct ring bond data 205: ok 9400 # SSSR size matches reference 205: ok 9401 # correct SSSR count 205: ok 9402 # ring membership passed 205: ok 9403 # correct SSSR count 205: ok 9404 # ring membership passed 205: ok 9405 # correct SSSR count 205: ok 9406 # ring membership passed 205: ok 9407 # correct SSSR count 205: ok 9408 # ring membership passed 205: ok 9409 # correct SSSR count 205: ok 9410 # ring membership passed 205: ok 9411 # correct SSSR count 205: ok 9412 # ring membership passed 205: ok 9413 # correct SSSR count 205: ok 9414 # ring membership passed 205: ok 9415 # correct SSSR count 205: ok 9416 # ring membership passed 205: ok 9417 # correct SSSR count 205: ok 9418 # ring membership passed 205: ok 9419 # correct SSSR count 205: ok 9420 # ring membership passed 205: ok 9421 # correct SSSR count 205: ok 9422 # ring membership passed 205: ok 9423 # correct SSSR count 205: ok 9424 # ring membership passed 205: ok 9425 # correct SSSR count 205: ok 9426 # ring membership passed 205: ok 9427 # correct SSSR count 205: ok 9428 # ring membership passed 205: ok 9429 # correct SSSR count 205: ok 9430 # ring membership passed 205: ok 9431 # correct SSSR count 205: ok 9432 # ring membership passed 205: ok 9433 # correct SSSR count 205: ok 9434 # ring membership passed 205: ok 9435 # correct ring bond data 205: ok 9436 # correct ring bond data 205: ok 9437 # correct ring bond data 205: ok 9438 # correct ring bond data 205: ok 9439 # correct ring bond data 205: ok 9440 # correct ring bond data 205: ok 9441 # correct ring bond data 205: ok 9442 # correct ring bond data 205: ok 9443 # correct ring bond data 205: ok 9444 # correct ring bond data 205: ok 9445 # correct ring bond data 205: ok 9446 # correct ring bond data 205: ok 9447 # correct ring bond data 205: ok 9448 # correct ring bond data 205: ok 9449 # correct ring bond data 205: ok 9450 # correct ring bond data 205: ok 9451 # correct ring bond data 205: ok 9452 # correct ring bond data 205: ok 9453 # correct ring bond data 205: ok 9454 # correct ring bond data 205: ok 9455 # correct ring bond data 205: ok 9456 # correct ring bond data 205: ok 9457 # correct ring bond data 205: ok 9458 # correct ring bond data 205: ok 9459 # correct ring bond data 205: ok 9460 # correct ring bond data 205: ok 9461 # correct ring bond data 205: ok 9462 # SSSR size matches reference 205: ok 9463 # correct SSSR count 205: ok 9464 # ring membership passed 205: ok 9465 # correct SSSR count 205: ok 9466 # ring membership passed 205: ok 9467 # correct SSSR count 205: ok 9468 # ring membership passed 205: ok 9469 # correct SSSR count 205: ok 9470 # ring membership passed 205: ok 9471 # correct SSSR count 205: ok 9472 # ring membership passed 205: ok 9473 # correct SSSR count 205: ok 9474 # ring membership passed 205: ok 9475 # correct SSSR count 205: ok 9476 # ring membership passed 205: ok 9477 # correct SSSR count 205: ok 9478 # ring membership passed 205: ok 9479 # correct SSSR count 205: ok 9480 # ring membership passed 205: ok 9481 # correct SSSR count 205: ok 9482 # ring membership passed 205: ok 9483 # correct SSSR count 205: ok 9484 # ring membership passed 205: ok 9485 # correct SSSR count 205: ok 9486 # ring membership passed 205: ok 9487 # correct SSSR count 205: ok 9488 # ring membership passed 205: ok 9489 # correct SSSR count 205: ok 9490 # ring membership passed 205: ok 9491 # correct SSSR count 205: ok 9492 # ring membership passed 205: ok 9493 # correct SSSR count 205: ok 9494 # ring membership passed 205: ok 9495 # correct SSSR count 205: ok 9496 # ring membership passed 205: ok 9497 # correct SSSR count 205: ok 9498 # ring membership passed 205: ok 9499 # correct SSSR count 205: ok 9500 # ring membership passed 205: ok 9501 # correct SSSR count 205: ok 9502 # ring membership passed 205: ok 9503 # correct SSSR count 205: ok 9504 # ring membership passed 205: ok 9505 # correct SSSR count 205: ok 9506 # ring membership passed 205: ok 9507 # correct SSSR count 205: ok 9508 # ring membership passed 205: ok 9509 # correct SSSR count 205: ok 9510 # ring membership passed 205: ok 9511 # correct SSSR count 205: ok 9512 # ring membership passed 205: ok 9513 # correct ring bond data 205: ok 9514 # correct ring bond data 205: ok 9515 # correct ring bond data 205: ok 9516 # correct ring bond data 205: ok 9517 # correct ring bond data 205: ok 9518 # correct ring bond data 205: ok 9519 # correct ring bond data 205: ok 9520 # correct ring bond data 205: ok 9521 # correct ring bond data 205: ok 9522 # correct ring bond data 205: ok 9523 # correct ring bond data 205: ok 9524 # correct ring bond data 205: ok 9525 # correct ring bond data 205: ok 9526 # correct ring bond data 205: ok 9527 # correct ring bond data 205: ok 9528 # correct ring bond data 205: ok 9529 # correct ring bond data 205: ok 9530 # correct ring bond data 205: ok 9531 # correct ring bond data 205: ok 9532 # correct ring bond data 205: ok 9533 # correct ring bond data 205: ok 9534 # correct ring bond data 205: ok 9535 # correct ring bond data 205: ok 9536 # correct ring bond data 205: ok 9537 # SSSR size matches reference 205: ok 9538 # correct SSSR count 205: ok 9539 # ring membership passed 205: ok 9540 # correct SSSR count 205: ok 9541 # ring membership passed 205: ok 9542 # correct SSSR count 205: ok 9543 # ring membership passed 205: ok 9544 # correct SSSR count 205: ok 9545 # ring membership passed 205: ok 9546 # correct SSSR count 205: ok 9547 # ring membership passed 205: ok 9548 # correct SSSR count 205: ok 9549 # ring membership passed 205: ok 9550 # correct SSSR count 205: ok 9551 # ring membership passed 205: ok 9552 # correct SSSR count 205: ok 9553 # ring membership passed 205: ok 9554 # correct SSSR count 205: ok 9555 # ring membership passed 205: ok 9556 # correct SSSR count 205: ok 9557 # ring membership passed 205: ok 9558 # correct SSSR count 205: ok 9559 # ring membership passed 205: ok 9560 # correct SSSR count 205: ok 9561 # ring membership passed 205: ok 9562 # correct SSSR count 205: ok 9563 # ring membership passed 205: ok 9564 # correct SSSR count 205: ok 9565 # ring membership passed 205: ok 9566 # correct SSSR count 205: ok 9567 # ring membership passed 205: ok 9568 # correct SSSR count 205: ok 9569 # ring membership passed 205: ok 9570 # correct SSSR count 205: ok 9571 # ring membership passed 205: ok 9572 # correct SSSR count 205: ok 9573 # ring membership passed 205: ok 9574 # correct SSSR count 205: ok 9575 # ring membership passed 205: ok 9576 # correct SSSR count 205: ok 9577 # ring membership passed 205: ok 9578 # correct SSSR count 205: ok 9579 # ring membership passed 205: ok 9580 # correct SSSR count 205: ok 9581 # ring membership passed 205: ok 9582 # correct SSSR count 205: ok 9583 # ring membership passed 205: ok 9584 # correct ring bond data 205: ok 9585 # correct ring bond data 205: ok 9586 # correct ring bond data 205: ok 9587 # correct ring bond data 205: ok 9588 # correct ring bond data 205: ok 9589 # correct ring bond data 205: ok 9590 # correct ring bond data 205: ok 9591 # correct ring bond data 205: ok 9592 # correct ring bond data 205: ok 9593 # correct ring bond data 205: ok 9594 # correct ring bond data 205: ok 9595 # correct ring bond data 205: ok 9596 # correct ring bond data 205: ok 9597 # correct ring bond data 205: ok 9598 # correct ring bond data 205: ok 9599 # correct ring bond data 205: ok 9600 # correct ring bond data 205: ok 9601 # correct ring bond data 205: ok 9602 # correct ring bond data 205: ok 9603 # correct ring bond data 205: ok 9604 # correct ring bond data 205: ok 9605 # correct ring bond data 205: ok 9606 # correct ring bond data 205: ok 9607 # correct ring bond data 205: ok 9608 # SSSR size matches reference 205: ok 9609 # correct SSSR count 205: ok 9610 # ring membership passed 205: ok 9611 # correct SSSR count 205: ok 9612 # ring membership passed 205: ok 9613 # correct SSSR count 205: ok 9614 # ring membership passed 205: ok 9615 # correct SSSR count 205: ok 9616 # ring membership passed 205: ok 9617 # correct SSSR count 205: ok 9618 # ring membership passed 205: ok 9619 # correct SSSR count 205: ok 9620 # ring membership passed 205: ok 9621 # correct SSSR count 205: ok 9622 # ring membership passed 205: ok 9623 # correct SSSR count 205: ok 9624 # ring membership passed 205: ok 9625 # correct SSSR count 205: ok 9626 # ring membership passed 205: ok 9627 # correct SSSR count 205: ok 9628 # ring membership passed 205: ok 9629 # correct SSSR count 205: ok 9630 # ring membership passed 205: ok 9631 # correct SSSR count 205: ok 9632 # ring membership passed 205: ok 9633 # correct SSSR count 205: ok 9634 # ring membership passed 205: ok 9635 # correct SSSR count 205: ok 9636 # ring membership passed 205: ok 9637 # correct SSSR count 205: ok 9638 # ring membership passed 205: ok 9639 # correct SSSR count 205: ok 9640 # ring membership passed 205: ok 9641 # correct SSSR count 205: ok 9642 # ring membership passed 205: ok 9643 # correct SSSR count 205: ok 9644 # ring membership passed 205: ok 9645 # correct SSSR count 205: ok 9646 # ring membership passed 205: ok 9647 # correct SSSR count 205: ok 9648 # ring membership passed 205: ok 9649 # correct SSSR count 205: ok 9650 # ring membership passed 205: ok 9651 # correct SSSR count 205: ok 9652 # ring membership passed 205: ok 9653 # correct ring bond data 205: ok 9654 # correct ring bond data 205: ok 9655 # correct ring bond data 205: ok 9656 # correct ring bond data 205: ok 9657 # correct ring bond data 205: ok 9658 # correct ring bond data 205: ok 9659 # correct ring bond data 205: ok 9660 # correct ring bond data 205: ok 9661 # correct ring bond data 205: ok 9662 # correct ring bond data 205: ok 9663 # correct ring bond data 205: ok 9664 # correct ring bond data 205: ok 9665 # correct ring bond data 205: ok 9666 # correct ring bond data 205: ok 9667 # correct ring bond data 205: ok 9668 # correct ring bond data 205: ok 9669 # correct ring bond data 205: ok 9670 # correct ring bond data 205: ok 9671 # correct ring bond data 205: ok 9672 # correct ring bond data 205: ok 9673 # correct ring bond data 205: ok 9674 # correct ring bond data 205: ok 9675 # correct ring bond data 205: ok 9676 # correct ring bond data 205: ok 9677 # correct ring bond data 205: ok 9678 # correct ring bond data 205: ok 9679 # correct ring bond data 205: ok 9680 # correct ring bond data 205: ok 9681 # correct ring bond data 205: ok 9682 # SSSR size matches reference 205: ok 9683 # correct SSSR count 205: ok 9684 # ring membership passed 205: ok 9685 # correct SSSR count 205: ok 9686 # ring membership passed 205: ok 9687 # correct SSSR count 205: ok 9688 # ring membership passed 205: ok 9689 # correct SSSR count 205: ok 9690 # ring membership passed 205: ok 9691 # correct SSSR count 205: ok 9692 # ring membership passed 205: ok 9693 # correct SSSR count 205: ok 9694 # ring membership passed 205: ok 9695 # correct SSSR count 205: ok 9696 # ring membership passed 205: ok 9697 # correct SSSR count 205: ok 9698 # ring membership passed 205: ok 9699 # correct SSSR count 205: ok 9700 # ring membership passed 205: ok 9701 # correct SSSR count 205: ok 9702 # ring membership passed 205: ok 9703 # correct SSSR count 205: ok 9704 # ring membership passed 205: ok 9705 # correct SSSR count 205: ok 9706 # ring membership passed 205: ok 9707 # correct SSSR count 205: ok 9708 # ring membership passed 205: ok 9709 # correct SSSR count 205: ok 9710 # ring membership passed 205: ok 9711 # correct SSSR count 205: ok 9712 # ring membership passed 205: ok 9713 # correct SSSR count 205: ok 9714 # ring membership passed 205: ok 9715 # correct SSSR count 205: ok 9716 # ring membership passed 205: ok 9717 # correct SSSR count 205: ok 9718 # ring membership passed 205: ok 9719 # correct SSSR count 205: ok 9720 # ring membership passed 205: ok 9721 # correct SSSR count 205: ok 9722 # ring membership passed 205: ok 9723 # correct SSSR count 205: ok 9724 # ring membership passed 205: ok 9725 # correct SSSR count 205: ok 9726 # ring membership passed 205: ok 9727 # correct SSSR count 205: ok 9728 # ring membership passed 205: ok 9729 # correct SSSR count 205: ok 9730 # ring membership passed 205: ok 9731 # correct SSSR count 205: ok 9732 # ring membership passed 205: ok 9733 # correct SSSR count 205: ok 9734 # ring membership passed 205: ok 9735 # correct SSSR count 205: ok 9736 # ring membership passed 205: ok 9737 # correct ring bond data 205: ok 9738 # correct ring bond data 205: ok 9739 # correct ring bond data 205: ok 9740 # correct ring bond data 205: ok 9741 # correct ring bond data 205: ok 9742 # correct ring bond data 205: ok 9743 # correct ring bond data 205: ok 9744 # correct ring bond data 205: ok 9745 # correct ring bond data 205: ok 9746 # correct ring bond data 205: ok 9747 # correct ring bond data 205: ok 9748 # correct ring bond data 205: ok 9749 # correct ring bond data 205: ok 9750 # correct ring bond data 205: ok 9751 # correct ring bond data 205: ok 9752 # correct ring bond data 205: ok 9753 # correct ring bond data 205: ok 9754 # correct ring bond data 205: ok 9755 # correct ring bond data 205: ok 9756 # correct ring bond data 205: ok 9757 # correct ring bond data 205: ok 9758 # correct ring bond data 205: ok 9759 # correct ring bond data 205: ok 9760 # correct ring bond data 205: ok 9761 # correct ring bond data 205: ok 9762 # correct ring bond data 205: ok 9763 # correct ring bond data 205: ok 9764 # correct ring bond data 205: ok 9765 # correct ring bond data 205: ok 9766 # SSSR size matches reference 205: ok 9767 # correct SSSR count 205: ok 9768 # ring membership passed 205: ok 9769 # correct SSSR count 205: ok 9770 # ring membership passed 205: ok 9771 # correct SSSR count 205: ok 9772 # ring membership passed 205: ok 9773 # correct SSSR count 205: ok 9774 # ring membership passed 205: ok 9775 # correct SSSR count 205: ok 9776 # ring membership passed 205: ok 9777 # correct SSSR count 205: ok 9778 # ring membership passed 205: ok 9779 # correct SSSR count 205: ok 9780 # ring membership passed 205: ok 9781 # correct SSSR count 205: ok 9782 # ring membership passed 205: ok 9783 # correct SSSR count 205: ok 9784 # ring membership passed 205: ok 9785 # correct SSSR count 205: ok 9786 # ring membership passed 205: ok 9787 # correct SSSR count 205: ok 9788 # ring membership passed 205: ok 9789 # correct SSSR count 205: ok 9790 # ring membership passed 205: ok 9791 # correct SSSR count 205: ok 9792 # ring membership passed 205: ok 9793 # correct SSSR count 205: ok 9794 # ring membership passed 205: ok 9795 # correct SSSR count 205: ok 9796 # ring membership passed 205: ok 9797 # correct SSSR count 205: ok 9798 # ring membership passed 205: ok 9799 # correct SSSR count 205: ok 9800 # ring membership passed 205: ok 9801 # correct SSSR count 205: ok 9802 # ring membership passed 205: ok 9803 # correct SSSR count 205: ok 9804 # ring membership passed 205: ok 9805 # correct SSSR count 205: ok 9806 # ring membership passed 205: ok 9807 # correct SSSR count 205: ok 9808 # ring membership passed 205: ok 9809 # correct SSSR count 205: ok 9810 # ring membership passed 205: ok 9811 # correct SSSR count 205: ok 9812 # ring membership passed 205: ok 9813 # correct SSSR count 205: ok 9814 # ring membership passed 205: ok 9815 # correct SSSR count 205: ok 9816 # ring membership passed 205: ok 9817 # correct SSSR count 205: ok 9818 # ring membership passed 205: ok 9819 # correct SSSR count 205: ok 9820 # ring membership passed 205: ok 9821 # correct ring bond data 205: ok 9822 # correct ring bond data 205: ok 9823 # correct ring bond data 205: ok 9824 # correct ring bond data 205: ok 9825 # correct ring bond data 205: ok 9826 # correct ring bond data 205: ok 9827 # correct ring bond data 205: ok 9828 # correct ring bond data 205: ok 9829 # correct ring bond data 205: ok 9830 # correct ring bond data 205: ok 9831 # correct ring bond data 205: ok 9832 # correct ring bond data 205: ok 9833 # correct ring bond data 205: ok 9834 # correct ring bond data 205: ok 9835 # correct ring bond data 205: ok 9836 # correct ring bond data 205: ok 9837 # correct ring bond data 205: ok 9838 # SSSR size matches reference 205: ok 9839 # correct SSSR count 205: ok 9840 # ring membership passed 205: ok 9841 # correct SSSR count 205: ok 9842 # ring membership passed 205: ok 9843 # correct SSSR count 205: ok 9844 # ring membership passed 205: ok 9845 # correct SSSR count 205: ok 9846 # ring membership passed 205: ok 9847 # correct SSSR count 205: ok 9848 # ring membership passed 205: ok 9849 # correct SSSR count 205: ok 9850 # ring membership passed 205: ok 9851 # correct SSSR count 205: ok 9852 # ring membership passed 205: ok 9853 # correct SSSR count 205: ok 9854 # ring membership passed 205: ok 9855 # correct SSSR count 205: ok 9856 # ring membership passed 205: ok 9857 # correct SSSR count 205: ok 9858 # ring membership passed 205: ok 9859 # correct SSSR count 205: ok 9860 # ring membership passed 205: ok 9861 # correct SSSR count 205: ok 9862 # ring membership passed 205: ok 9863 # correct SSSR count 205: ok 9864 # ring membership passed 205: ok 9865 # correct SSSR count 205: ok 9866 # ring membership passed 205: ok 9867 # correct SSSR count 205: ok 9868 # ring membership passed 205: ok 9869 # correct SSSR count 205: ok 9870 # ring membership passed 205: ok 9871 # correct ring bond data 205: ok 9872 # correct ring bond data 205: ok 9873 # correct ring bond data 205: ok 9874 # correct ring bond data 205: ok 9875 # correct ring bond data 205: ok 9876 # correct ring bond data 205: ok 9877 # correct ring bond data 205: ok 9878 # correct ring bond data 205: ok 9879 # correct ring bond data 205: ok 9880 # correct ring bond data 205: ok 9881 # correct ring bond data 205: ok 9882 # correct ring bond data 205: ok 9883 # correct ring bond data 205: ok 9884 # correct ring bond data 205: ok 9885 # correct ring bond data 205: ok 9886 # correct ring bond data 205: ok 9887 # correct ring bond data 205: ok 9888 # correct ring bond data 205: ok 9889 # SSSR size matches reference 205: ok 9890 # correct SSSR count 205: ok 9891 # ring membership passed 205: ok 9892 # correct SSSR count 205: ok 9893 # ring membership passed 205: ok 9894 # correct SSSR count 205: ok 9895 # ring membership passed 205: ok 9896 # correct SSSR count 205: ok 9897 # ring membership passed 205: ok 9898 # correct SSSR count 205: ok 9899 # ring membership passed 205: ok 9900 # correct SSSR count 205: ok 9901 # ring membership passed 205: ok 9902 # correct SSSR count 205: ok 9903 # ring membership passed 205: ok 9904 # correct SSSR count 205: ok 9905 # ring membership passed 205: ok 9906 # correct SSSR count 205: ok 9907 # ring membership passed 205: ok 9908 # correct SSSR count 205: ok 9909 # ring membership passed 205: ok 9910 # correct SSSR count 205: ok 9911 # ring membership passed 205: ok 9912 # correct SSSR count 205: ok 9913 # ring membership passed 205: ok 9914 # correct SSSR count 205: ok 9915 # ring membership passed 205: ok 9916 # correct SSSR count 205: ok 9917 # ring membership passed 205: ok 9918 # correct SSSR count 205: ok 9919 # ring membership passed 205: ok 9920 # correct SSSR count 205: ok 9921 # ring membership passed 205: ok 9922 # correct SSSR count 205: ok 9923 # ring membership passed 205: ok 9924 # correct SSSR count 205: ok 9925 # ring membership passed 205: ok 9926 # correct ring bond data 205: ok 9927 # correct ring bond data 205: ok 9928 # correct ring bond data 205: ok 9929 # correct ring bond data 205: ok 9930 # correct ring bond data 205: ok 9931 # correct ring bond data 205: ok 9932 # correct ring bond data 205: ok 9933 # correct ring bond data 205: ok 9934 # correct ring bond data 205: ok 9935 # correct ring bond data 205: ok 9936 # correct ring bond data 205: ok 9937 # correct ring bond data 205: ok 9938 # correct ring bond data 205: ok 9939 # correct ring bond data 205: ok 9940 # correct ring bond data 205: ok 9941 # correct ring bond data 205: ok 9942 # correct ring bond data 205: ok 9943 # correct ring bond data 205: ok 9944 # SSSR size matches reference 205: ok 9945 # correct SSSR count 205: ok 9946 # ring membership passed 205: ok 9947 # correct SSSR count 205: ok 9948 # ring membership passed 205: ok 9949 # correct SSSR count 205: ok 9950 # ring membership passed 205: ok 9951 # correct SSSR count 205: ok 9952 # ring membership passed 205: ok 9953 # correct SSSR count 205: ok 9954 # ring membership passed 205: ok 9955 # correct SSSR count 205: ok 9956 # ring membership passed 205: ok 9957 # correct SSSR count 205: ok 9958 # ring membership passed 205: ok 9959 # correct SSSR count 205: ok 9960 # ring membership passed 205: ok 9961 # correct SSSR count 205: ok 9962 # ring membership passed 205: ok 9963 # correct SSSR count 205: ok 9964 # ring membership passed 205: ok 9965 # correct SSSR count 205: ok 9966 # ring membership passed 205: ok 9967 # correct SSSR count 205: ok 9968 # ring membership passed 205: ok 9969 # correct SSSR count 205: ok 9970 # ring membership passed 205: ok 9971 # correct SSSR count 205: ok 9972 # ring membership passed 205: ok 9973 # correct SSSR count 205: ok 9974 # ring membership passed 205: ok 9975 # correct SSSR count 205: ok 9976 # ring membership passed 205: ok 9977 # correct SSSR count 205: ok 9978 # ring membership passed 205: ok 9979 # correct SSSR count 205: ok 9980 # ring membership passed 205: ok 9981 # correct ring bond data 205: ok 9982 # correct ring bond data 205: ok 9983 # correct ring bond data 205: ok 9984 # correct ring bond data 205: ok 9985 # correct ring bond data 205: ok 9986 # correct ring bond data 205: ok 9987 # correct ring bond data 205: ok 9988 # correct ring bond data 205: ok 9989 # correct ring bond data 205: ok 9990 # correct ring bond data 205: ok 9991 # correct ring bond data 205: ok 9992 # correct ring bond data 205: ok 9993 # correct ring bond data 205: ok 9994 # correct ring bond data 205: ok 9995 # correct ring bond data 205: ok 9996 # correct ring bond data 205: ok 9997 # correct ring bond data 205: ok 9998 # correct ring bond data 205: ok 9999 # SSSR size matches reference 205: ok 10000 # correct SSSR count 205: ok 10001 # ring membership passed 205: ok 10002 # correct SSSR count 205: ok 10003 # ring membership passed 205: ok 10004 # correct SSSR count 205: ok 10005 # ring membership passed 205: ok 10006 # correct SSSR count 205: ok 10007 # ring membership passed 205: ok 10008 # correct SSSR count 205: ok 10009 # ring membership passed 205: ok 10010 # correct SSSR count 205: ok 10011 # ring membership passed 205: ok 10012 # correct SSSR count 205: ok 10013 # ring membership passed 205: ok 10014 # correct SSSR count 205: ok 10015 # ring membership passed 205: ok 10016 # correct SSSR count 205: ok 10017 # ring membership passed 205: ok 10018 # correct SSSR count 205: ok 10019 # ring membership passed 205: ok 10020 # correct SSSR count 205: ok 10021 # ring membership passed 205: ok 10022 # correct SSSR count 205: ok 10023 # ring membership passed 205: ok 10024 # correct SSSR count 205: ok 10025 # ring membership passed 205: ok 10026 # correct SSSR count 205: ok 10027 # ring membership passed 205: ok 10028 # correct SSSR count 205: ok 10029 # ring membership passed 205: ok 10030 # correct SSSR count 205: ok 10031 # ring membership passed 205: ok 10032 # correct SSSR count 205: ok 10033 # ring membership passed 205: ok 10034 # correct SSSR count 205: ok 10035 # ring membership passed 205: ok 10036 # correct ring bond data 205: ok 10037 # correct ring bond data 205: ok 10038 # correct ring bond data 205: ok 10039 # correct ring bond data 205: ok 10040 # correct ring bond data 205: ok 10041 # correct ring bond data 205: ok 10042 # correct ring bond data 205: ok 10043 # correct ring bond data 205: ok 10044 # correct ring bond data 205: ok 10045 # correct ring bond data 205: ok 10046 # correct ring bond data 205: ok 10047 # correct ring bond data 205: ok 10048 # correct ring bond data 205: ok 10049 # correct ring bond data 205: ok 10050 # correct ring bond data 205: ok 10051 # correct ring bond data 205: ok 10052 # correct ring bond data 205: ok 10053 # correct ring bond data 205: ok 10054 # correct ring bond data 205: ok 10055 # correct ring bond data 205: ok 10056 # correct ring bond data 205: ok 10057 # correct ring bond data 205: ok 10058 # correct ring bond data 205: ok 10059 # correct ring bond data 205: ok 10060 # correct ring bond data 205: ok 10061 # correct ring bond data 205: ok 10062 # correct ring bond data 205: ok 10063 # correct ring bond data 205: ok 10064 # correct ring bond data 205: ok 10065 # correct ring bond data 205: ok 10066 # correct ring bond data 205: ok 10067 # SSSR size matches reference 205: ok 10068 # correct SSSR count 205: ok 10069 # ring membership passed 205: ok 10070 # correct SSSR count 205: ok 10071 # ring membership passed 205: ok 10072 # correct SSSR count 205: ok 10073 # ring membership passed 205: ok 10074 # correct SSSR count 205: ok 10075 # ring membership passed 205: ok 10076 # correct SSSR count 205: ok 10077 # ring membership passed 205: ok 10078 # correct SSSR count 205: ok 10079 # ring membership passed 205: ok 10080 # correct SSSR count 205: ok 10081 # ring membership passed 205: ok 10082 # correct SSSR count 205: ok 10083 # ring membership passed 205: ok 10084 # correct SSSR count 205: ok 10085 # ring membership passed 205: ok 10086 # correct SSSR count 205: ok 10087 # ring membership passed 205: ok 10088 # correct SSSR count 205: ok 10089 # ring membership passed 205: ok 10090 # correct SSSR count 205: ok 10091 # ring membership passed 205: ok 10092 # correct SSSR count 205: ok 10093 # ring membership passed 205: ok 10094 # correct SSSR count 205: ok 10095 # ring membership passed 205: ok 10096 # correct SSSR count 205: ok 10097 # ring membership passed 205: ok 10098 # correct SSSR count 205: ok 10099 # ring membership passed 205: ok 10100 # correct SSSR count 205: ok 10101 # ring membership passed 205: ok 10102 # correct SSSR count 205: ok 10103 # ring membership passed 205: ok 10104 # correct SSSR count 205: ok 10105 # ring membership passed 205: ok 10106 # correct SSSR count 205: ok 10107 # ring membership passed 205: ok 10108 # correct SSSR count 205: ok 10109 # ring membership passed 205: ok 10110 # correct SSSR count 205: ok 10111 # ring membership passed 205: ok 10112 # correct SSSR count 205: ok 10113 # ring membership passed 205: ok 10114 # correct SSSR count 205: ok 10115 # ring membership passed 205: ok 10116 # correct SSSR count 205: ok 10117 # ring membership passed 205: ok 10118 # correct SSSR count 205: ok 10119 # ring membership passed 205: ok 10120 # correct SSSR count 205: ok 10121 # ring membership passed 205: ok 10122 # correct SSSR count 205: ok 10123 # ring membership passed 205: ok 10124 # correct ring bond data 205: ok 10125 # correct ring bond data 205: ok 10126 # correct ring bond data 205: ok 10127 # correct ring bond data 205: ok 10128 # correct ring bond data 205: ok 10129 # correct ring bond data 205: ok 10130 # correct ring bond data 205: ok 10131 # correct ring bond data 205: ok 10132 # correct ring bond data 205: ok 10133 # correct ring bond data 205: ok 10134 # SSSR size matches reference 205: ok 10135 # correct SSSR count 205: ok 10136 # ring membership passed 205: ok 10137 # correct SSSR count 205: ok 10138 # ring membership passed 205: ok 10139 # correct SSSR count 205: ok 10140 # ring membership passed 205: ok 10141 # correct SSSR count 205: ok 10142 # ring membership passed 205: ok 10143 # correct SSSR count 205: ok 10144 # ring membership passed 205: ok 10145 # correct SSSR count 205: ok 10146 # ring membership passed 205: ok 10147 # correct SSSR count 205: ok 10148 # ring membership passed 205: ok 10149 # correct SSSR count 205: ok 10150 # ring membership passed 205: ok 10151 # correct SSSR count 205: ok 10152 # ring membership passed 205: ok 10153 # correct SSSR count 205: ok 10154 # ring membership passed 205: ok 10155 # correct ring bond data 205: ok 10156 # correct ring bond data 205: ok 10157 # correct ring bond data 205: ok 10158 # correct ring bond data 205: ok 10159 # correct ring bond data 205: ok 10160 # correct ring bond data 205: ok 10161 # correct ring bond data 205: ok 10162 # correct ring bond data 205: ok 10163 # correct ring bond data 205: ok 10164 # correct ring bond data 205: ok 10165 # correct ring bond data 205: ok 10166 # correct ring bond data 205: ok 10167 # correct ring bond data 205: ok 10168 # correct ring bond data 205: ok 10169 # correct ring bond data 205: ok 10170 # correct ring bond data 205: ok 10171 # correct ring bond data 205: ok 10172 # correct ring bond data 205: ok 10173 # correct ring bond data 205: ok 10174 # correct ring bond data 205: ok 10175 # SSSR size matches reference 205: ok 10176 # correct SSSR count 205: ok 10177 # ring membership passed 205: ok 10178 # correct SSSR count 205: ok 10179 # ring membership passed 205: ok 10180 # correct SSSR count 205: ok 10181 # ring membership passed 205: ok 10182 # correct SSSR count 205: ok 10183 # ring membership passed 205: ok 10184 # correct SSSR count 205: ok 10185 # ring membership passed 205: ok 10186 # correct SSSR count 205: ok 10187 # ring membership passed 205: ok 10188 # correct SSSR count 205: ok 10189 # ring membership passed 205: ok 10190 # correct SSSR count 205: ok 10191 # ring membership passed 205: ok 10192 # correct SSSR count 205: ok 10193 # ring membership passed 205: ok 10194 # correct SSSR count 205: ok 10195 # ring membership passed 205: ok 10196 # correct SSSR count 205: ok 10197 # ring membership passed 205: ok 10198 # correct SSSR count 205: ok 10199 # ring membership passed 205: ok 10200 # correct SSSR count 205: ok 10201 # ring membership passed 205: ok 10202 # correct SSSR count 205: ok 10203 # ring membership passed 205: ok 10204 # correct SSSR count 205: ok 10205 # ring membership passed 205: ok 10206 # correct SSSR count 205: ok 10207 # ring membership passed 205: ok 10208 # correct SSSR count 205: ok 10209 # ring membership passed 205: ok 10210 # correct SSSR count 205: ok 10211 # ring membership passed 205: ok 10212 # correct SSSR count 205: ok 10213 # ring membership passed 205: ok 10214 # correct SSSR count 205: ok 10215 # ring membership passed 205: ok 10216 # correct ring bond data 205: ok 10217 # correct ring bond data 205: ok 10218 # correct ring bond data 205: ok 10219 # correct ring bond data 205: ok 10220 # correct ring bond data 205: ok 10221 # correct ring bond data 205: ok 10222 # correct ring bond data 205: ok 10223 # correct ring bond data 205: ok 10224 # correct ring bond data 205: ok 10225 # correct ring bond data 205: ok 10226 # correct ring bond data 205: ok 10227 # correct ring bond data 205: ok 10228 # correct ring bond data 205: ok 10229 # correct ring bond data 205: ok 10230 # correct ring bond data 205: ok 10231 # correct ring bond data 205: ok 10232 # correct ring bond data 205: ok 10233 # correct ring bond data 205: ok 10234 # correct ring bond data 205: ok 10235 # correct ring bond data 205: ok 10236 # correct ring bond data 205: ok 10237 # correct ring bond data 205: ok 10238 # correct ring bond data 205: ok 10239 # correct ring bond data 205: ok 10240 # correct ring bond data 205: ok 10241 # correct ring bond data 205: ok 10242 # correct ring bond data 205: ok 10243 # correct ring bond data 205: ok 10244 # correct ring bond data 205: ok 10245 # SSSR size matches reference 205: ok 10246 # correct SSSR count 205: ok 10247 # ring membership passed 205: ok 10248 # correct SSSR count 205: ok 10249 # ring membership passed 205: ok 10250 # correct SSSR count 205: ok 10251 # ring membership passed 205: ok 10252 # correct SSSR count 205: ok 10253 # ring membership passed 205: ok 10254 # correct SSSR count 205: ok 10255 # ring membership passed 205: ok 10256 # correct SSSR count 205: ok 10257 # ring membership passed 205: ok 10258 # correct SSSR count 205: ok 10259 # ring membership passed 205: ok 10260 # correct SSSR count 205: ok 10261 # ring membership passed 205: ok 10262 # correct SSSR count 205: ok 10263 # ring membership passed 205: ok 10264 # correct SSSR count 205: ok 10265 # ring membership passed 205: ok 10266 # correct SSSR count 205: ok 10267 # ring membership passed 205: ok 10268 # correct SSSR count 205: ok 10269 # ring membership passed 205: ok 10270 # correct SSSR count 205: ok 10271 # ring membership passed 205: ok 10272 # correct SSSR count 205: ok 10273 # ring membership passed 205: ok 10274 # correct SSSR count 205: ok 10275 # ring membership passed 205: ok 10276 # correct SSSR count 205: ok 10277 # ring membership passed 205: ok 10278 # correct SSSR count 205: ok 10279 # ring membership passed 205: ok 10280 # correct SSSR count 205: ok 10281 # ring membership passed 205: ok 10282 # correct SSSR count 205: ok 10283 # ring membership passed 205: ok 10284 # correct SSSR count 205: ok 10285 # ring membership passed 205: ok 10286 # correct SSSR count 205: ok 10287 # ring membership passed 205: ok 10288 # correct SSSR count 205: ok 10289 # ring membership passed 205: ok 10290 # correct SSSR count 205: ok 10291 # ring membership passed 205: ok 10292 # correct SSSR count 205: ok 10293 # ring membership passed 205: ok 10294 # correct SSSR count 205: ok 10295 # ring membership passed 205: ok 10296 # correct SSSR count 205: ok 10297 # ring membership passed 205: ok 10298 # correct ring bond data 205: ok 10299 # correct ring bond data 205: ok 10300 # correct ring bond data 205: ok 10301 # correct ring bond data 205: ok 10302 # correct ring bond data 205: ok 10303 # correct ring bond data 205: ok 10304 # correct ring bond data 205: ok 10305 # correct ring bond data 205: ok 10306 # correct ring bond data 205: ok 10307 # correct ring bond data 205: ok 10308 # correct ring bond data 205: ok 10309 # correct ring bond data 205: ok 10310 # correct ring bond data 205: ok 10311 # correct ring bond data 205: ok 10312 # correct ring bond data 205: ok 10313 # correct ring bond data 205: ok 10314 # SSSR size matches reference 205: ok 10315 # correct SSSR count 205: ok 10316 # ring membership passed 205: ok 10317 # correct SSSR count 205: ok 10318 # ring membership passed 205: ok 10319 # correct SSSR count 205: ok 10320 # ring membership passed 205: ok 10321 # correct SSSR count 205: ok 10322 # ring membership passed 205: ok 10323 # correct SSSR count 205: ok 10324 # ring membership passed 205: ok 10325 # correct SSSR count 205: ok 10326 # ring membership passed 205: ok 10327 # correct SSSR count 205: ok 10328 # ring membership passed 205: ok 10329 # correct SSSR count 205: ok 10330 # ring membership passed 205: ok 10331 # correct SSSR count 205: ok 10332 # ring membership passed 205: ok 10333 # correct SSSR count 205: ok 10334 # ring membership passed 205: ok 10335 # correct SSSR count 205: ok 10336 # ring membership passed 205: ok 10337 # correct SSSR count 205: ok 10338 # ring membership passed 205: ok 10339 # correct SSSR count 205: ok 10340 # ring membership passed 205: ok 10341 # correct SSSR count 205: ok 10342 # ring membership passed 205: ok 10343 # correct SSSR count 205: ok 10344 # ring membership passed 205: ok 10345 # correct ring bond data 205: ok 10346 # correct ring bond data 205: ok 10347 # correct ring bond data 205: ok 10348 # correct ring bond data 205: ok 10349 # correct ring bond data 205: ok 10350 # correct ring bond data 205: ok 10351 # correct ring bond data 205: ok 10352 # correct ring bond data 205: ok 10353 # correct ring bond data 205: ok 10354 # correct ring bond data 205: ok 10355 # correct ring bond data 205: ok 10356 # correct ring bond data 205: ok 10357 # correct ring bond data 205: ok 10358 # correct ring bond data 205: ok 10359 # correct ring bond data 205: ok 10360 # correct ring bond data 205: ok 10361 # correct ring bond data 205: ok 10362 # correct ring bond data 205: ok 10363 # correct ring bond data 205: ok 10364 # correct ring bond data 205: ok 10365 # correct ring bond data 205: ok 10366 # SSSR size matches reference 205: ok 10367 # correct SSSR count 205: ok 10368 # ring membership passed 205: ok 10369 # correct SSSR count 205: ok 10370 # ring membership passed 205: ok 10371 # correct SSSR count 205: ok 10372 # ring membership passed 205: ok 10373 # correct SSSR count 205: ok 10374 # ring membership passed 205: ok 10375 # correct SSSR count 205: ok 10376 # ring membership passed 205: ok 10377 # correct SSSR count 205: ok 10378 # ring membership passed 205: ok 10379 # correct SSSR count 205: ok 10380 # ring membership passed 205: ok 10381 # correct SSSR count 205: ok 10382 # ring membership passed 205: ok 10383 # correct SSSR count 205: ok 10384 # ring membership passed 205: ok 10385 # correct SSSR count 205: ok 10386 # ring membership passed 205: ok 10387 # correct SSSR count 205: ok 10388 # ring membership passed 205: ok 10389 # correct SSSR count 205: ok 10390 # ring membership passed 205: ok 10391 # correct SSSR count 205: ok 10392 # ring membership passed 205: ok 10393 # correct SSSR count 205: ok 10394 # ring membership passed 205: ok 10395 # correct SSSR count 205: ok 10396 # ring membership passed 205: ok 10397 # correct SSSR count 205: ok 10398 # ring membership passed 205: ok 10399 # correct SSSR count 205: ok 10400 # ring membership passed 205: ok 10401 # correct SSSR count 205: ok 10402 # ring membership passed 205: ok 10403 # correct SSSR count 205: ok 10404 # ring membership passed 205: ok 10405 # correct SSSR count 205: ok 10406 # ring membership passed 205: ok 10407 # correct ring bond data 205: ok 10408 # correct ring bond data 205: ok 10409 # correct ring bond data 205: ok 10410 # correct ring bond data 205: ok 10411 # correct ring bond data 205: ok 10412 # correct ring bond data 205: ok 10413 # correct ring bond data 205: ok 10414 # correct ring bond data 205: ok 10415 # correct ring bond data 205: ok 10416 # correct ring bond data 205: ok 10417 # correct ring bond data 205: ok 10418 # correct ring bond data 205: ok 10419 # correct ring bond data 205: ok 10420 # correct ring bond data 205: ok 10421 # correct ring bond data 205: ok 10422 # correct ring bond data 205: ok 10423 # correct ring bond data 205: ok 10424 # correct ring bond data 205: ok 10425 # correct ring bond data 205: ok 10426 # correct ring bond data 205: ok 10427 # correct ring bond data 205: ok 10428 # correct ring bond data 205: ok 10429 # correct ring bond data 205: ok 10430 # correct ring bond data 205: ok 10431 # correct ring bond data 205: ok 10432 # correct ring bond data 205: ok 10433 # correct ring bond data 205: ok 10434 # correct ring bond data 205: ok 10435 # SSSR size matches reference 205: ok 10436 # correct SSSR count 205: ok 10437 # ring membership passed 205: ok 10438 # correct SSSR count 205: ok 10439 # ring membership passed 205: ok 10440 # correct SSSR count 205: ok 10441 # ring membership passed 205: ok 10442 # correct SSSR count 205: ok 10443 # ring membership passed 205: ok 10444 # correct SSSR count 205: ok 10445 # ring membership passed 205: ok 10446 # correct SSSR count 205: ok 10447 # ring membership passed 205: ok 10448 # correct SSSR count 205: ok 10449 # ring membership passed 205: ok 10450 # correct SSSR count 205: ok 10451 # ring membership passed 205: ok 10452 # correct SSSR count 205: ok 10453 # ring membership passed 205: ok 10454 # correct SSSR count 205: ok 10455 # ring membership passed 205: ok 10456 # correct SSSR count 205: ok 10457 # ring membership passed 205: ok 10458 # correct SSSR count 205: ok 10459 # ring membership passed 205: ok 10460 # correct SSSR count 205: ok 10461 # ring membership passed 205: ok 10462 # correct SSSR count 205: ok 10463 # ring membership passed 205: ok 10464 # correct SSSR count 205: ok 10465 # ring membership passed 205: ok 10466 # correct SSSR count 205: ok 10467 # ring membership passed 205: ok 10468 # correct SSSR count 205: ok 10469 # ring membership passed 205: ok 10470 # correct SSSR count 205: ok 10471 # ring membership passed 205: ok 10472 # correct SSSR count 205: ok 10473 # ring membership passed 205: ok 10474 # correct SSSR count 205: ok 10475 # ring membership passed 205: ok 10476 # correct SSSR count 205: ok 10477 # ring membership passed 205: ok 10478 # correct SSSR count 205: ok 10479 # ring membership passed 205: ok 10480 # correct SSSR count 205: ok 10481 # ring membership passed 205: ok 10482 # correct SSSR count 205: ok 10483 # ring membership passed 205: ok 10484 # correct SSSR count 205: ok 10485 # ring membership passed 205: ok 10486 # correct SSSR count 205: ok 10487 # ring membership passed 205: ok 10488 # correct SSSR count 205: ok 10489 # ring membership passed 205: ok 10490 # correct ring bond data 205: ok 10491 # correct ring bond data 205: ok 10492 # correct ring bond data 205: ok 10493 # correct ring bond data 205: ok 10494 # correct ring bond data 205: ok 10495 # correct ring bond data 205: ok 10496 # correct ring bond data 205: ok 10497 # correct ring bond data 205: ok 10498 # correct ring bond data 205: ok 10499 # correct ring bond data 205: ok 10500 # correct ring bond data 205: ok 10501 # correct ring bond data 205: ok 10502 # correct ring bond data 205: ok 10503 # correct ring bond data 205: ok 10504 # correct ring bond data 205: ok 10505 # correct ring bond data 205: ok 10506 # correct ring bond data 205: ok 10507 # correct ring bond data 205: ok 10508 # correct ring bond data 205: ok 10509 # SSSR size matches reference 205: ok 10510 # correct SSSR count 205: ok 10511 # ring membership passed 205: ok 10512 # correct SSSR count 205: ok 10513 # ring membership passed 205: ok 10514 # correct SSSR count 205: ok 10515 # ring membership passed 205: ok 10516 # correct SSSR count 205: ok 10517 # ring membership passed 205: ok 10518 # correct SSSR count 205: ok 10519 # ring membership passed 205: ok 10520 # correct SSSR count 205: ok 10521 # ring membership passed 205: ok 10522 # correct SSSR count 205: ok 10523 # ring membership passed 205: ok 10524 # correct SSSR count 205: ok 10525 # ring membership passed 205: ok 10526 # correct SSSR count 205: ok 10527 # ring membership passed 205: ok 10528 # correct SSSR count 205: ok 10529 # ring membership passed 205: ok 10530 # correct SSSR count 205: ok 10531 # ring membership passed 205: ok 10532 # correct SSSR count 205: ok 10533 # ring membership passed 205: ok 10534 # correct SSSR count 205: ok 10535 # ring membership passed 205: ok 10536 # correct SSSR count 205: ok 10537 # ring membership passed 205: ok 10538 # correct SSSR count 205: ok 10539 # ring membership passed 205: ok 10540 # correct SSSR count 205: ok 10541 # ring membership passed 205: ok 10542 # correct SSSR count 205: ok 10543 # ring membership passed 205: ok 10544 # correct SSSR count 205: ok 10545 # ring membership passed 205: ok 10546 # correct ring bond data 205: ok 10547 # correct ring bond data 205: ok 10548 # correct ring bond data 205: ok 10549 # correct ring bond data 205: ok 10550 # correct ring bond data 205: ok 10551 # correct ring bond data 205: ok 10552 # correct ring bond data 205: ok 10553 # correct ring bond data 205: ok 10554 # correct ring bond data 205: ok 10555 # correct ring bond data 205: ok 10556 # correct ring bond data 205: ok 10557 # correct ring bond data 205: ok 10558 # correct ring bond data 205: ok 10559 # correct ring bond data 205: ok 10560 # correct ring bond data 205: ok 10561 # correct ring bond data 205: ok 10562 # correct ring bond data 205: ok 10563 # correct ring bond data 205: ok 10564 # correct ring bond data 205: ok 10565 # correct ring bond data 205: ok 10566 # correct ring bond data 205: ok 10567 # correct ring bond data 205: ok 10568 # correct ring bond data 205: ok 10569 # correct ring bond data 205: ok 10570 # correct ring bond data 205: ok 10571 # SSSR size matches reference 205: ok 10572 # correct SSSR count 205: ok 10573 # ring membership passed 205: ok 10574 # correct SSSR count 205: ok 10575 # ring membership passed 205: ok 10576 # correct SSSR count 205: ok 10577 # ring membership passed 205: ok 10578 # correct SSSR count 205: ok 10579 # ring membership passed 205: ok 10580 # correct SSSR count 205: ok 10581 # ring membership passed 205: ok 10582 # correct SSSR count 205: ok 10583 # ring membership passed 205: ok 10584 # correct SSSR count 205: ok 10585 # ring membership passed 205: ok 10586 # correct SSSR count 205: ok 10587 # ring membership passed 205: ok 10588 # correct SSSR count 205: ok 10589 # ring membership passed 205: ok 10590 # correct SSSR count 205: ok 10591 # ring membership passed 205: ok 10592 # correct SSSR count 205: ok 10593 # ring membership passed 205: ok 10594 # correct SSSR count 205: ok 10595 # ring membership passed 205: ok 10596 # correct SSSR count 205: ok 10597 # ring membership passed 205: ok 10598 # correct SSSR count 205: ok 10599 # ring membership passed 205: ok 10600 # correct SSSR count 205: ok 10601 # ring membership passed 205: ok 10602 # correct SSSR count 205: ok 10603 # ring membership passed 205: ok 10604 # correct SSSR count 205: ok 10605 # ring membership passed 205: ok 10606 # correct SSSR count 205: ok 10607 # ring membership passed 205: ok 10608 # correct SSSR count 205: ok 10609 # ring membership passed 205: ok 10610 # correct SSSR count 205: ok 10611 # ring membership passed 205: ok 10612 # correct SSSR count 205: ok 10613 # ring membership passed 205: ok 10614 # correct SSSR count 205: ok 10615 # ring membership passed 205: ok 10616 # correct SSSR count 205: ok 10617 # ring membership passed 205: ok 10618 # correct ring bond data 205: ok 10619 # correct ring bond data 205: ok 10620 # correct ring bond data 205: ok 10621 # correct ring bond data 205: ok 10622 # correct ring bond data 205: ok 10623 # correct ring bond data 205: ok 10624 # correct ring bond data 205: ok 10625 # correct ring bond data 205: ok 10626 # correct ring bond data 205: ok 10627 # correct ring bond data 205: ok 10628 # correct ring bond data 205: ok 10629 # correct ring bond data 205: ok 10630 # correct ring bond data 205: ok 10631 # correct ring bond data 205: ok 10632 # correct ring bond data 205: ok 10633 # correct ring bond data 205: ok 10634 # correct ring bond data 205: ok 10635 # correct ring bond data 205: ok 10636 # correct ring bond data 205: ok 10637 # correct ring bond data 205: ok 10638 # correct ring bond data 205: ok 10639 # correct ring bond data 205: ok 10640 # correct ring bond data 205: ok 10641 # correct ring bond data 205: ok 10642 # SSSR size matches reference 205: ok 10643 # correct SSSR count 205: ok 10644 # ring membership passed 205: ok 10645 # correct SSSR count 205: ok 10646 # ring membership passed 205: ok 10647 # correct SSSR count 205: ok 10648 # ring membership passed 205: ok 10649 # correct SSSR count 205: ok 10650 # ring membership passed 205: ok 10651 # correct SSSR count 205: ok 10652 # ring membership passed 205: ok 10653 # correct SSSR count 205: ok 10654 # ring membership passed 205: ok 10655 # correct SSSR count 205: ok 10656 # ring membership passed 205: ok 10657 # correct SSSR count 205: ok 10658 # ring membership passed 205: ok 10659 # correct SSSR count 205: ok 10660 # ring membership passed 205: ok 10661 # correct SSSR count 205: ok 10662 # ring membership passed 205: ok 10663 # correct SSSR count 205: ok 10664 # ring membership passed 205: ok 10665 # correct SSSR count 205: ok 10666 # ring membership passed 205: ok 10667 # correct SSSR count 205: ok 10668 # ring membership passed 205: ok 10669 # correct SSSR count 205: ok 10670 # ring membership passed 205: ok 10671 # correct SSSR count 205: ok 10672 # ring membership passed 205: ok 10673 # correct SSSR count 205: ok 10674 # ring membership passed 205: ok 10675 # correct SSSR count 205: ok 10676 # ring membership passed 205: ok 10677 # correct SSSR count 205: ok 10678 # ring membership passed 205: ok 10679 # correct SSSR count 205: ok 10680 # ring membership passed 205: ok 10681 # correct SSSR count 205: ok 10682 # ring membership passed 205: ok 10683 # correct SSSR count 205: ok 10684 # ring membership passed 205: ok 10685 # correct SSSR count 205: ok 10686 # ring membership passed 205: ok 10687 # correct ring bond data 205: ok 10688 # correct ring bond data 205: ok 10689 # correct ring bond data 205: ok 10690 # correct ring bond data 205: ok 10691 # correct ring bond data 205: ok 10692 # correct ring bond data 205: ok 10693 # correct ring bond data 205: ok 10694 # correct ring bond data 205: ok 10695 # correct ring bond data 205: ok 10696 # correct ring bond data 205: ok 10697 # correct ring bond data 205: ok 10698 # correct ring bond data 205: ok 10699 # correct ring bond data 205: ok 10700 # correct ring bond data 205: ok 10701 # correct ring bond data 205: ok 10702 # correct ring bond data 205: ok 10703 # correct ring bond data 205: ok 10704 # correct ring bond data 205: ok 10705 # correct ring bond data 205: ok 10706 # SSSR size matches reference 205: ok 10707 # correct SSSR count 205: ok 10708 # ring membership passed 205: ok 10709 # correct SSSR count 205: ok 10710 # ring membership passed 205: ok 10711 # correct SSSR count 205: ok 10712 # ring membership passed 205: ok 10713 # correct SSSR count 205: ok 10714 # ring membership passed 205: ok 10715 # correct SSSR count 205: ok 10716 # ring membership passed 205: ok 10717 # correct SSSR count 205: ok 10718 # ring membership passed 205: ok 10719 # correct SSSR count 205: ok 10720 # ring membership passed 205: ok 10721 # correct SSSR count 205: ok 10722 # ring membership passed 205: ok 10723 # correct SSSR count 205: ok 10724 # ring membership passed 205: ok 10725 # correct SSSR count 205: ok 10726 # ring membership passed 205: ok 10727 # correct SSSR count 205: ok 10728 # ring membership passed 205: ok 10729 # correct SSSR count 205: ok 10730 # ring membership passed 205: ok 10731 # correct SSSR count 205: ok 10732 # ring membership passed 205: ok 10733 # correct SSSR count 205: ok 10734 # ring membership passed 205: ok 10735 # correct SSSR count 205: ok 10736 # ring membership passed 205: ok 10737 # correct SSSR count 205: ok 10738 # ring membership passed 205: ok 10739 # correct SSSR count 205: ok 10740 # ring membership passed 205: ok 10741 # correct SSSR count 205: ok 10742 # ring membership passed 205: ok 10743 # correct SSSR count 205: ok 10744 # ring membership passed 205: ok 10745 # correct ring bond data 205: ok 10746 # correct ring bond data 205: ok 10747 # correct ring bond data 205: ok 10748 # correct ring bond data 205: ok 10749 # correct ring bond data 205: ok 10750 # correct ring bond data 205: ok 10751 # correct ring bond data 205: ok 10752 # correct ring bond data 205: ok 10753 # correct ring bond data 205: ok 10754 # correct ring bond data 205: ok 10755 # correct ring bond data 205: ok 10756 # correct ring bond data 205: ok 10757 # correct ring bond data 205: ok 10758 # correct ring bond data 205: ok 10759 # correct ring bond data 205: ok 10760 # correct ring bond data 205: ok 10761 # SSSR size matches reference 205: ok 10762 # correct SSSR count 205: ok 10763 # ring membership passed 205: ok 10764 # correct SSSR count 205: ok 10765 # ring membership passed 205: ok 10766 # correct SSSR count 205: ok 10767 # ring membership passed 205: ok 10768 # correct SSSR count 205: ok 10769 # ring membership passed 205: ok 10770 # correct SSSR count 205: ok 10771 # ring membership passed 205: ok 10772 # correct SSSR count 205: ok 10773 # ring membership passed 205: ok 10774 # correct SSSR count 205: ok 10775 # ring membership passed 205: ok 10776 # correct SSSR count 205: ok 10777 # ring membership passed 205: ok 10778 # correct SSSR count 205: ok 10779 # ring membership passed 205: ok 10780 # correct SSSR count 205: ok 10781 # ring membership passed 205: ok 10782 # correct SSSR count 205: ok 10783 # ring membership passed 205: ok 10784 # correct SSSR count 205: ok 10785 # ring membership passed 205: ok 10786 # correct SSSR count 205: ok 10787 # ring membership passed 205: ok 10788 # correct SSSR count 205: ok 10789 # ring membership passed 205: ok 10790 # correct SSSR count 205: ok 10791 # ring membership passed 205: ok 10792 # correct ring bond data 205: ok 10793 # correct ring bond data 205: ok 10794 # correct ring bond data 205: ok 10795 # correct ring bond data 205: ok 10796 # correct ring bond data 205: ok 10797 # correct ring bond data 205: ok 10798 # correct ring bond data 205: ok 10799 # correct ring bond data 205: ok 10800 # correct ring bond data 205: ok 10801 # correct ring bond data 205: ok 10802 # correct ring bond data 205: ok 10803 # correct ring bond data 205: ok 10804 # correct ring bond data 205: ok 10805 # correct ring bond data 205: ok 10806 # correct ring bond data 205: ok 10807 # SSSR size matches reference 205: ok 10808 # correct SSSR count 205: ok 10809 # ring membership passed 205: ok 10810 # correct SSSR count 205: ok 10811 # ring membership passed 205: ok 10812 # correct SSSR count 205: ok 10813 # ring membership passed 205: ok 10814 # correct SSSR count 205: ok 10815 # ring membership passed 205: ok 10816 # correct SSSR count 205: ok 10817 # ring membership passed 205: ok 10818 # correct SSSR count 205: ok 10819 # ring membership passed 205: ok 10820 # correct SSSR count 205: ok 10821 # ring membership passed 205: ok 10822 # correct SSSR count 205: ok 10823 # ring membership passed 205: ok 10824 # correct SSSR count 205: ok 10825 # ring membership passed 205: ok 10826 # correct SSSR count 205: ok 10827 # ring membership passed 205: ok 10828 # correct SSSR count 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0s_331.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0x_t44.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y1d_fhi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2b_dee.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2c_3de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2d_4de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2e_5de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2f_wai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2g_cl3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2h_6de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2k_7de.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3u_uiq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3v_uir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3w_uip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3x_uib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y57_mpz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y59_tl1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5a_tl2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5b_tl3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5v_ne8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5w_nez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5x_e89.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) 185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) 185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) 185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) 185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) 185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) 185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) 185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) 185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) 185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) 185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) 185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) 185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) 185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) 185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) 185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) 185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) 185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) 185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) 185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) 185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) 185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) 185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) 185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) 185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) 185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) 185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) 185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) 185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) 185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) 185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) 185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) 185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) 185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) 185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) 185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) 185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) 185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) 185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) 185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) 185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) 185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) 185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) 185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) 185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) 185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) 185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) 185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) 185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) 185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) 185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) 185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) 185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) 185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) 185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) 185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) 185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) 185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) 185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) 185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) 185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) 185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) 185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) 185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) 185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) 185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) 185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) 185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) 185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) 185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) 185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) 185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) 185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) 185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) 185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) 185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) 185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) 185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) 185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) 185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) 185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) 185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) 185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) 185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) 185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) 185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) 185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) 185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) 185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) 185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) 185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) 185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) 185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) 185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) 185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) 185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) 185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) 185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) 185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) 185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) 185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) 185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) 185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6a_aaz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6b_aax.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6o_mji.sdf 185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) 185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) 185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 28 # gradients 185: ok 29 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) 185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) 185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) 185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) 185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) 185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) 185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) 185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) 185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) 185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) 185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) 185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) 185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) 185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) 185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) 185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) 185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) 185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) 185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) 185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) 185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6r_mtm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y8j_sts.sdf 205: ok 10829 # ring membership passed 205: ok 10830 # correct SSSR count 205: ok 10831 # ring membership passed 205: ok 10832 # correct SSSR count 205: ok 10833 # ring membership passed 205: ok 10834 # correct SSSR count 205: ok 10835 # ring membership passed 205: ok 10836 # correct ring bond data 205: ok 10837 # correct ring bond data 205: ok 10838 # correct ring bond data 205: ok 10839 # correct ring bond data 205: ok 10840 # correct ring bond data 205: ok 10841 # correct ring bond data 205: ok 10842 # correct ring bond data 205: ok 10843 # correct ring bond data 205: ok 10844 # correct ring bond data 205: ok 10845 # correct ring bond data 205: ok 10846 # correct ring bond data 205: ok 10847 # correct ring bond data 205: ok 10848 # correct ring bond data 205: ok 10849 # correct ring bond data 205: ok 10850 # correct ring bond data 205: ok 10851 # correct ring bond data 205: ok 10852 # SSSR size matches reference 205: ok 10853 # correct SSSR count 205: ok 10854 # ring membership passed 205: ok 10855 # correct SSSR count 205: ok 10856 # ring membership passed 205: ok 10857 # correct SSSR count 205: ok 10858 # ring membership passed 205: ok 10859 # correct SSSR count 205: ok 10860 # ring membership passed 205: ok 10861 # correct SSSR count 205: ok 10862 # ring membership passed 205: ok 10863 # correct SSSR count 205: ok 10864 # ring membership passed 205: ok 10865 # correct SSSR count 205: ok 10866 # ring membership passed 205: ok 10867 # correct SSSR count 205: ok 10868 # ring membership passed 205: ok 10869 # correct SSSR count 205: ok 10870 # ring membership passed 205: ok 10871 # correct SSSR count 205: ok 10872 # ring membership passed 205: ok 10873 # correct SSSR count 205: ok 10874 # ring membership passed 205: ok 10875 # correct SSSR count 205: ok 10876 # ring membership passed 205: ok 10877 # correct SSSR count 205: ok 10878 # ring membership passed 205: ok 10879 # correct SSSR count 205: ok 10880 # ring membership passed 205: ok 10881 # correct SSSR count 205: ok 10882 # ring membership passed 205: ok 10883 # correct ring bond data 205: ok 10884 # correct ring bond data 205: ok 10885 # correct ring bond data 205: ok 10886 # correct ring bond data 205: ok 10887 # correct ring bond data 205: ok 10888 # correct ring bond data 205: ok 10889 # correct ring bond data 205: ok 10890 # correct ring bond data 205: ok 10891 # correct ring bond data 205: ok 10892 # correct ring bond data 205: ok 10893 # correct ring bond data 205: ok 10894 # correct ring bond data 205: ok 10895 # correct ring bond data 205: ok 10896 # correct ring bond data 205: ok 10897 # correct ring bond data 205: ok 10898 # correct ring bond data 205: ok 10899 # correct ring bond data 205: ok 10900 # correct ring bond data 205: ok 10901 # SSSR size matches reference 205: ok 10902 # correct SSSR count 205: ok 10903 # ring membership passed 205: ok 10904 # correct SSSR count 205: ok 10905 # ring membership passed 205: ok 10906 # correct SSSR count 205: ok 10907 # ring membership passed 205: ok 10908 # correct SSSR count 205: ok 10909 # ring membership passed 205: ok 10910 # correct SSSR count 205: ok 10911 # ring membership passed 205: ok 10912 # correct SSSR count 205: ok 10913 # ring membership passed 205: ok 10914 # correct SSSR count 205: ok 10915 # ring membership passed 205: ok 10916 # correct SSSR count 205: ok 10917 # ring membership passed 205: ok 10918 # correct SSSR count 205: ok 10919 # ring membership passed 205: ok 10920 # correct SSSR count 205: ok 10921 # ring membership passed 205: ok 10922 # correct SSSR count 205: ok 10923 # ring membership passed 205: ok 10924 # correct SSSR count 205: ok 10925 # ring membership passed 205: ok 10926 # correct SSSR count 205: ok 10927 # ring membership passed 205: ok 10928 # correct SSSR count 205: ok 10929 # ring membership passed 205: ok 10930 # correct SSSR count 205: ok 10931 # ring membership passed 205: ok 10932 # correct SSSR count 205: ok 10933 # ring membership passed 205: ok 10934 # correct SSSR count 205: ok 10935 # ring membership passed 205: ok 10936 # correct ring bond data 205: ok 10937 # correct ring bond data 205: ok 10938 # correct ring bond data 205: ok 10939 # correct ring bond data 205: ok 10940 # correct ring bond data 205: ok 10941 # correct ring bond data 205: ok 10942 # correct ring bond data 205: ok 10943 # correct ring bond data 205: ok 10944 # correct ring bond data 205: ok 10945 # correct ring bond data 205: ok 10946 # correct ring bond data 205: ok 10947 # correct ring bond data 205: ok 10948 # correct ring bond data 205: ok 10949 # correct ring bond data 205: ok 10950 # correct ring bond data 205: ok 10951 # correct ring bond data 205: ok 10952 # correct ring bond data 205: ok 10953 # correct ring bond data 205: ok 10954 # correct ring bond data 205: ok 10955 # correct ring bond data 205: ok 10956 # correct ring bond data 205: ok 10957 # correct ring bond data 205: ok 10958 # correct ring bond data 205: ok 10959 # correct ring bond data 205: ok 10960 # correct ring bond data 205: ok 10961 # correct ring bond data 205: ok 10962 # correct ring bond data 205: ok 10963 # correct ring bond data 205: ok 10964 # correct ring bond data 205: ok 10965 # correct ring bond data 205: ok 10966 # correct ring bond data 205: ok 10967 # correct ring bond data 205: ok 10968 # correct ring bond data 205: ok 10969 # correct ring bond data 205: ok 10970 # correct ring bond data 205: ok 10971 # correct ring bond data 205: ok 10972 # correct ring bond data 205: ok 10973 # correct ring bond data 205: ok 10974 # SSSR size matches reference 205: ok 10975 # correct SSSR count 205: ok 10976 # ring membership passed 205: ok 10977 # correct SSSR count 205: ok 10978 # ring membership passed 205: ok 10979 # correct SSSR count 205: ok 10980 # ring membership passed 205: ok 10981 # correct SSSR count 205: ok 10982 # ring membership passed 205: ok 10983 # correct SSSR count 205: ok 10984 # ring membership passed 205: ok 10985 # correct SSSR count 205: ok 10986 # ring membership passed 205: ok 10987 # correct SSSR count 205: ok 10988 # ring membership passed 205: ok 10989 # correct SSSR count 205: ok 10990 # ring membership passed 205: ok 10991 # correct SSSR count 205: ok 10992 # ring membership passed 205: ok 10993 # correct SSSR count 205: ok 10994 # ring membership passed 205: ok 10995 # correct SSSR count 205: ok 10996 # ring membership passed 205: ok 10997 # correct SSSR count 205: ok 10998 # ring membership passed 205: ok 10999 # correct SSSR count 205: ok 11000 # ring membership passed 205: ok 11001 # correct SSSR count 205: ok 11002 # ring membership passed 205: ok 11003 # correct SSSR count 205: ok 11004 # ring membership passed 205: ok 11005 # correct SSSR count 205: ok 11006 # ring membership passed 205: ok 11007 # correct SSSR count 205: ok 11008 # ring membership passed 205: ok 11009 # correct SSSR count 205: ok 11010 # ring membership passed 205: ok 11011 # correct SSSR count 205: ok 11012 # ring membership passed 205: ok 11013 # correct SSSR count 205: ok 11014 # ring membership passed 205: ok 11015 # correct SSSR count 205: ok 11016 # ring membership passed 205: ok 11017 # correct SSSR count 205: ok 11018 # ring membership passed 205: ok 11019 # correct SSSR count 205: ok 11020 # ring membership passed 205: ok 11021 # correct SSSR count 205: ok 11022 # ring membership passed 205: ok 11023 # correct SSSR count 205: ok 11024 # ring membership passed 205: ok 11025 # correct SSSR count 205: ok 11026 # ring membership passed 205: ok 11027 # correct SSSR count 205: ok 11028 # ring membership passed 205: ok 11029 # correct SSSR count 205: ok 11030 # ring membership passed 205: ok 11031 # correct SSSR count 205: ok 11032 # ring membership passed 205: ok 11033 # correct SSSR count 205: ok 11034 # ring membership passed 205: ok 11035 # correct SSSR count 205: ok 11036 # ring membership passed 205: ok 11037 # correct SSSR count 205: ok 11038 # ring membership passed 205: ok 11039 # correct SSSR count 205: ok 11040 # ring membership passed 205: ok 11041 # correct SSSR count 205: ok 11042 # ring membership passed 205: ok 11043 # correct SSSR count 205: ok 11044 # ring membership passed 205: ok 11045 # correct SSSR count 205: ok 11046 # ring membership passed 205: ok 11047 # correct ring bond data 205: ok 11048 # correct ring bond data 205: ok 11049 # correct ring bond data 205: ok 11050 # correct ring bond data 205: ok 11051 # correct ring bond data 205: ok 11052 # correct ring bond data 205: ok 11053 # correct ring bond data 205: ok 11054 # correct ring bond data 205: ok 11055 # correct ring bond data 205: ok 11056 # correct ring bond data 205: ok 11057 # correct ring bond data 205: ok 11058 # correct ring bond data 205: ok 11059 # correct ring bond data 205: ok 11060 # correct ring bond data 205: ok 11061 # correct ring bond data 205: ok 11062 # SSSR size matches reference 205: ok 11063 # correct SSSR count 205: ok 11064 # ring membership passed 205: ok 11065 # correct SSSR count 205: ok 11066 # ring membership passed 205: ok 11067 # correct SSSR count 205: ok 11068 # ring membership passed 205: ok 11069 # correct SSSR count 205: ok 11070 # ring membership passed 205: ok 11071 # correct SSSR count 205: ok 11072 # ring membership passed 205: ok 11073 # correct SSSR count 205: ok 11074 # ring membership passed 205: ok 11075 # correct SSSR count 205: ok 11076 # ring membership passed 205: ok 11077 # correct SSSR count 205: ok 11078 # ring membership passed 177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 5 (-127.758, 175.179, -201.805) (-127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, 167.839, -204.493) (-105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, 0.417, 0.081) ( -0.030, 0.425, 0.086) ( 0.03, 0.36, 0.04) 177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, 6.864, 2.694) (-22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 6 (-127.758, -175.256, -201.805) (-127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, -167.895, -204.493) (-105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, -0.434, 0.081) ( -0.030, -0.425, 0.086) ( 0.03, 0.38, 0.04) 177: torsion ( 0.072, -0.062, -0.086) ( 0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, -6.865, 2.694) (-22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 7 (-280.461, 79.113, -45.579) (-280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, 65.096, -61.045) (-269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, 0.172, -0.097) ( 0.379, 0.180, -0.092) ( 0.27, 0.15, 0.05) 177: torsion ( 0.076, 0.077, 0.128) ( 0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, 13.768, 15.435) (-11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 8 (-280.461, -79.182, -45.579) (-280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, -65.145, -61.045) (-269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, -0.189, -0.097) ( 0.379, -0.180, -0.092) ( 0.27, 0.16, 0.05) 177: torsion ( 0.076, -0.079, 0.128) ( 0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, -13.769, 15.435) (-11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, -0.092, 0.023) ( 0.425, -0.086, 0.030) ( 0.36, 0.05, 0.02) 177: torsion ( 0.059, 0.081, -0.075) ( 0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, -2.694, 22.265) ( 6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 10 ( 45.542, 280.385, 79.113) ( 45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, 269.764, 65.096) ( 61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, -0.386, 0.172) ( 0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) 177: torsion ( -0.134, -0.078, 0.077) ( -0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, 11.087, 13.768) (-15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) 205: ok 11079 # correct SSSR count 205: ok 11080 # ring membership passed 205: ok 11081 # correct SSSR count 205: ok 11082 # ring membership passed 205: ok 11083 # correct SSSR count 205: ok 11084 # ring membership passed 205: ok 11085 # correct SSSR count 205: ok 11086 # ring membership passed 205: ok 11087 # correct SSSR count 205: ok 11088 # ring membership passed 205: ok 11089 # correct SSSR count 205: ok 11090 # ring membership passed 205: ok 11091 # correct ring bond data 205: ok 11092 # correct ring bond data 205: ok 11093 # correct ring bond data 205: ok 11094 # correct ring bond data 205: ok 11095 # correct ring bond data 205: ok 11096 # correct ring bond data 205: ok 11097 # correct ring bond data 205: ok 11098 # correct ring bond data 205: ok 11099 # correct ring bond data 205: ok 11100 # correct ring bond data 205: ok 11101 # correct ring bond data 205: ok 11102 # correct ring bond data 205: ok 11103 # correct ring bond data 205: ok 11104 # correct ring bond data 205: ok 11105 # correct ring bond data 205: ok 11106 # correct ring bond data 205: ok 11107 # correct ring bond data 205: ok 11108 # correct ring bond data 205: ok 11109 # correct ring bond data 205: ok 11110 # correct ring bond data 205: ok 11111 # correct ring bond data 205: ok 11112 # correct ring bond data 205: ok 11113 # correct ring bond data 205: ok 11114 # correct ring bond data 205: ok 11115 # correct ring bond data 205: ok 11116 # SSSR size matches reference 205: ok 11117 # correct SSSR count 205: ok 11118 # ring membership passed 205: ok 11119 # correct SSSR count 205: ok 11120 # ring membership passed 205: ok 11121 # correct SSSR count 205: ok 11122 # ring membership passed 205: ok 11123 # correct SSSR count 205: ok 11124 # ring membership passed 205: ok 11125 # correct SSSR count 205: ok 11126 # ring membership passed 205: ok 11127 # correct SSSR count 205: ok 11128 # ring membership passed 205: ok 11129 # correct SSSR count 205: ok 11130 # ring membership passed 205: ok 11131 # correct SSSR count 205: ok 11132 # ring membership passed 205: ok 11133 # correct SSSR count 205: ok 11134 # ring membership passed 205: ok 11135 # correct SSSR count 205: ok 11136 # ring membership passed 205: ok 11137 # correct SSSR count 205: ok 11138 # ring membership passed 205: ok 11139 # correct SSSR count 205: ok 11140 # ring membership passed 205: ok 11141 # correct SSSR count 205: ok 11142 # ring membership passed 205: ok 11143 # correct SSSR count 205: ok 11144 # ring membership passed 205: ok 11145 # correct SSSR count 205: ok 11146 # ring membership passed 205: ok 11147 # correct SSSR count 205: ok 11148 # ring membership passed 205: ok 11149 # correct SSSR count 205: ok 11150 # ring membership passed 205: ok 11151 # correct SSSR count 205: ok 11152 # ring membership passed 205: ok 11153 # correct SSSR count 205: ok 11154 # ring membership passed 205: ok 11155 # correct SSSR count 205: ok 11156 # ring membership passed 205: ok 11157 # correct SSSR count 205: ok 11158 # ring membership passed 205: ok 11159 # correct SSSR count 205: ok 11160 # ring membership passed 205: ok 11161 # correct SSSR count 205: ok 11162 # ring membership passed 205: ok 11163 # correct ring bond data 205: ok 11164 # correct ring bond data 205: ok 11165 # correct ring bond data 205: ok 11166 # correct ring bond data 205: ok 11167 # correct ring bond data 205: ok 11168 # correct ring bond data 205: ok 11169 # correct ring bond data 205: ok 11170 # correct ring bond data 205: ok 11171 # correct ring bond data 205: ok 11172 # correct ring bond data 205: ok 11173 # correct ring bond data 205: ok 11174 # correct ring bond data 205: ok 11175 # correct ring bond data 205: ok 11176 # correct ring bond data 205: ok 11177 # correct ring bond data 205: ok 11178 # correct ring bond data 205: ok 11179 # correct ring bond data 205: ok 11180 # correct ring bond data 205: ok 11181 # correct ring bond data 205: ok 11182 # correct ring bond data 205: ok 11183 # SSSR size matches reference 205: ok 11184 # correct SSSR count 205: ok 11185 # ring membership passed 205: ok 11186 # correct SSSR count 205: ok 11187 # ring membership passed 205: ok 11188 # correct SSSR count 205: ok 11189 # ring membership passed 205: ok 11190 # correct SSSR count 205: ok 11191 # ring membership passed 205: ok 11192 # correct SSSR count 205: ok 11193 # ring membership passed 205: ok 11194 # correct SSSR count 205: ok 11195 # ring membership passed 205: ok 11196 # correct SSSR count 205: ok 11197 # ring membership passed 205: ok 11198 # correct SSSR count 205: ok 11199 # ring membership passed 205: ok 11200 # correct SSSR count 205: ok 11201 # ring membership passed 205: ok 11202 # correct SSSR count 205: ok 11203 # ring membership passed 205: ok 11204 # correct SSSR count 205: ok 11205 # ring membership passed 205: ok 11206 # correct SSSR count 205: ok 11207 # ring membership passed 205: ok 11208 # correct SSSR count 205: ok 11209 # ring membership passed 205: ok 11210 # correct SSSR count 205: ok 11211 # ring membership passed 205: ok 11212 # correct SSSR count 205: ok 11213 # ring membership passed 205: ok 11214 # correct SSSR count 205: ok 11215 # ring membership passed 205: ok 11216 # correct SSSR count 205: ok 11217 # ring membership passed 205: ok 11218 # correct SSSR count 205: ok 11219 # ring membership passed 205: ok 11220 # correct ring bond data 205: ok 11221 # correct ring bond data 205: ok 11222 # correct ring bond data 205: ok 11223 # correct ring bond data 205: ok 11224 # correct ring bond data 205: ok 11225 # correct ring bond data 205: ok 11226 # correct ring bond data 205: ok 11227 # correct ring bond data 205: ok 11228 # correct ring bond data 205: ok 11229 # correct ring bond data 205: ok 11230 # correct ring bond data 205: ok 11231 # correct ring bond data 205: ok 11232 # correct ring bond data 205: ok 11233 # correct ring bond data 205: ok 11234 # correct ring bond data 205: ok 11235 # correct ring bond data 205: ok 11236 # correct ring bond data 205: ok 11237 # correct ring bond data 205: ok 11238 # correct ring bond data 205: ok 11239 # correct ring bond data 205: ok 11240 # SSSR size matches reference 205: ok 11241 # correct SSSR count 205: ok 11242 # ring membership passed 205: ok 11243 # correct SSSR count 205: ok 11244 # ring membership passed 205: ok 11245 # correct SSSR count 205: ok 11246 # ring membership passed 205: ok 11247 # correct SSSR count 205: ok 11248 # ring membership passed 205: ok 11249 # correct SSSR count 205: ok 11250 # ring membership passed 205: ok 11251 # correct SSSR count 205: ok 11252 # ring membership passed 205: ok 11253 # correct SSSR count 205: ok 11254 # ring membership passed 205: ok 11255 # correct SSSR count 205: ok 11256 # ring membership passed 205: ok 11257 # correct SSSR count 205: ok 11258 # ring membership passed 205: ok 11259 # correct SSSR count 205: ok 11260 # ring membership passed 205: ok 11261 # correct SSSR count 205: ok 11262 # ring membership passed 205: ok 11263 # correct SSSR count 205: ok 11264 # ring membership passed 205: ok 11265 # correct SSSR count 205: ok 11266 # ring membership passed 205: ok 11267 # correct SSSR count 205: ok 11268 # ring membership passed 205: ok 11269 # correct SSSR count 205: ok 11270 # ring membership passed 205: ok 11271 # correct SSSR count 205: ok 11272 # ring membership passed 205: ok 11273 # correct SSSR count 205: ok 11274 # ring membership passed 205: ok 11275 # correct SSSR count 205: ok 11276 # ring membership passed 205: ok 11277 # correct ring bond data 205: ok 11278 # correct ring bond data 205: ok 11279 # correct ring bond data 205: ok 11280 # correct ring bond data 205: ok 11281 # correct ring bond data 205: ok 11282 # correct ring bond data 205: ok 11283 # correct ring bond data 205: ok 11284 # correct ring bond data 205: ok 11285 # correct ring bond data 205: ok 11286 # correct ring bond data 205: ok 11287 # correct ring bond data 205: ok 11288 # correct ring bond data 205: ok 11289 # correct ring bond data 205: ok 11290 # correct ring bond data 205: ok 11291 # correct ring bond data 205: ok 11292 # correct ring bond data 205: ok 11293 # correct ring bond data 205: ok 11294 # SSSR size matches reference 205: ok 11295 # correct SSSR count 205: ok 11296 # ring membership passed 205: ok 11297 # correct SSSR count 205: ok 11298 # ring membership passed 205: ok 11299 # correct SSSR count 205: ok 11300 # ring membership passed 205: ok 11301 # correct SSSR count 205: ok 11302 # ring membership passed 205: ok 11303 # correct SSSR count 205: ok 11304 # ring membership passed 205: ok 11305 # correct SSSR count 205: ok 11306 # ring membership passed 205: ok 11307 # correct SSSR count 205: ok 11308 # ring membership passed 205: ok 11309 # correct SSSR count 205: ok 11310 # ring membership passed 205: ok 11311 # correct SSSR count 205: ok 11312 # ring membership passed 205: ok 11313 # correct SSSR count 205: ok 11314 # ring membership passed 205: ok 11315 # correct SSSR count 205: ok 11316 # ring membership passed 205: ok 11317 # correct SSSR count 205: ok 11318 # ring membership passed 205: ok 11319 # correct SSSR count 205: ok 11320 # ring membership passed 205: ok 11321 # correct SSSR count 205: ok 11322 # ring membership passed 205: ok 11323 # correct SSSR count 205: ok 11324 # ring membership passed 205: ok 11325 # correct SSSR count 205: ok 11326 # ring membership passed 205: ok 11327 # correct SSSR count 205: ok 11328 # ring membership passed 205: ok 11329 # correct ring bond data 205: ok 11330 # correct ring bond data 205: ok 11331 # correct ring bond data 205: ok 11332 # correct ring bond data 205: ok 11333 # correct ring bond data 205: ok 11334 # correct ring bond data 205: ok 11335 # correct ring bond data 205: ok 11336 # correct ring bond data 205: ok 11337 # correct ring bond data 205: ok 11338 # correct ring bond data 205: ok 11339 # correct ring bond data 205: ok 11340 # correct ring bond data 205: ok 11341 # correct ring bond data 205: ok 11342 # correct ring bond data 205: ok 11343 # correct ring bond data 205: ok 11344 # correct ring bond data 205: ok 11345 # correct ring bond data 205: ok 11346 # correct ring bond data 205: ok 11347 # correct ring bond data 205: ok 11348 # correct ring bond data 205: ok 11349 # correct ring bond data 205: ok 11350 # correct ring bond data 205: ok 11351 # correct ring bond data 205: ok 11352 # correct ring bond data 205: ok 11353 # correct ring bond data 205: ok 11354 # correct ring bond data 205: ok 11355 # correct ring bond data 205: ok 11356 # correct ring bond data 205: ok 11357 # correct ring bond data 205: ok 11358 # correct ring bond data 205: ok 11359 # correct ring bond data 205: ok 11360 # SSSR size matches reference 205: ok 11361 # correct SSSR count 205: ok 11362 # ring membership passed 205: ok 11363 # correct SSSR count 205: ok 11364 # ring membership passed 205: ok 11365 # correct SSSR count 205: ok 11366 # ring membership passed 205: ok 11367 # correct SSSR count 205: ok 11368 # ring membership passed 205: ok 11369 # correct SSSR count 205: ok 11370 # ring membership passed 205: ok 11371 # correct SSSR count 205: ok 11372 # ring membership passed 205: ok 11373 # correct SSSR count 205: ok 11374 # ring membership passed 205: ok 11375 # correct SSSR count 205: ok 11376 # ring membership passed 205: ok 11377 # correct SSSR count 205: ok 11378 # ring membership passed 205: ok 11379 # correct SSSR count 205: ok 11380 # ring membership passed 205: ok 11381 # correct SSSR count 205: ok 11382 # ring membership passed 205: ok 11383 # correct SSSR count 205: ok 11384 # ring membership passed 205: ok 11385 # correct SSSR count 205: ok 11386 # ring membership passed 205: ok 11387 # correct SSSR count 205: ok 11388 # ring membership passed 205: ok 11389 # correct SSSR count 205: ok 11390 # ring membership passed 205: ok 11391 # correct SSSR count 205: ok 11392 # ring membership passed 205: ok 11393 # correct SSSR count 205: ok 11394 # ring membership passed 205: ok 11395 # correct SSSR count 205: ok 11396 # ring membership passed 205: ok 11397 # correct SSSR count 205: ok 11398 # ring membership passed 205: ok 11399 # correct SSSR count 205: ok 11400 # ring membership passed 205: ok 11401 # correct SSSR count 205: ok 11402 # ring membership passed 205: ok 11403 # correct SSSR count 205: ok 11404 # ring membership passed 205: ok 11405 # correct SSSR count 205: ok 11406 # ring membership passed 205: ok 11407 # correct SSSR count 205: ok 11408 # ring membership passed 205: ok 11409 # correct SSSR count 205: ok 11410 # ring membership passed 205: ok 11411 # correct SSSR count 205: ok 11412 # ring membership passed 205: ok 11413 # correct SSSR count 205: ok 11414 # ring membership passed 205: ok 11415 # correct SSSR count 205: ok 11416 # ring membership passed 205: ok 11417 # correct SSSR count 205: ok 11418 # ring membership passed 205: ok 11419 # correct ring bond data 205: ok 11420 # correct ring bond data 205: ok 11421 # correct ring bond data 205: ok 11422 # correct ring bond data 205: ok 11423 # correct ring bond data 205: ok 11424 # correct ring bond data 205: ok 11425 # correct ring bond data 205: ok 11426 # correct ring bond data 205: ok 11427 # correct ring bond data 205: ok 11428 # correct ring bond data 205: ok 11429 # correct ring bond data 205: ok 11430 # correct ring bond data 205: ok 11431 # correct ring bond data 205: ok 11432 # correct ring bond data 205: ok 11433 # correct ring bond data 205: ok 11434 # correct ring bond data 205: ok 11435 # correct ring bond data 205: ok 11436 # correct ring bond data 205: ok 11437 # correct ring bond data 205: ok 11438 # SSSR size matches reference 205: ok 11439 # correct SSSR count 205: ok 11440 # ring membership passed 205: ok 11441 # correct SSSR count 205: ok 11442 # ring membership passed 205: ok 11443 # correct SSSR count 205: ok 11444 # ring membership passed 205: ok 11445 # correct SSSR count 205: ok 11446 # ring membership passed 205: ok 11447 # correct SSSR count 205: ok 11448 # ring membership passed 205: ok 11449 # correct SSSR count 205: ok 11450 # ring membership passed 205: ok 11451 # correct SSSR count 205: ok 11452 # ring membership passed 205: ok 11453 # correct SSSR count 205: ok 11454 # ring membership passed 205: ok 11455 # correct SSSR count 205: ok 11456 # ring membership passed 205: ok 11457 # correct SSSR count 205: ok 11458 # ring membership passed 205: ok 11459 # correct SSSR count 205: ok 11460 # ring membership passed 205: ok 11461 # correct SSSR count 205: ok 11462 # ring membership passed 205: ok 11463 # correct SSSR count 205: ok 11464 # ring membership passed 205: ok 11465 # correct SSSR count 205: ok 11466 # ring membership passed 205: ok 11467 # correct SSSR count 205: ok 11468 # ring membership passed 205: ok 11469 # correct SSSR count 205: ok 11470 # ring membership passed 205: ok 11471 # correct SSSR count 205: ok 11472 # ring membership passed 205: ok 11473 # correct SSSR count 205: ok 11474 # ring membership passed 205: ok 11475 # correct ring bond data 205: ok 11476 # correct ring bond data 205: ok 11477 # correct ring bond data 205: ok 11478 # correct ring bond data 205: ok 11479 # correct ring bond data 205: ok 11480 # correct ring bond data 205: ok 11481 # correct ring bond data 205: ok 11482 # correct ring bond data 205: ok 11483 # correct ring bond data 205: ok 11484 # correct ring bond data 205: ok 11485 # correct ring bond data 205: ok 11486 # correct ring bond data 205: ok 11487 # correct ring bond data 205: ok 11488 # correct ring bond data 205: ok 11489 # correct ring bond data 205: ok 11490 # correct ring bond data 205: ok 11491 # correct ring bond data 205: ok 11492 # correct ring bond data 205: ok 11493 # correct ring bond data 205: ok 11494 # correct ring bond data 205: ok 11495 # SSSR size matches reference 205: ok 11496 # correct SSSR count 205: ok 11497 # ring membership passed 205: ok 11498 # correct SSSR count 205: ok 11499 # ring membership passed 205: ok 11500 # correct SSSR count 205: ok 11501 # ring membership passed 205: ok 11502 # correct SSSR count 205: ok 11503 # ring membership passed 205: ok 11504 # correct SSSR count 205: ok 11505 # ring membership passed 205: ok 11506 # correct SSSR count 205: ok 11507 # ring membership passed 205: ok 11508 # correct SSSR count 205: ok 11509 # ring membership passed 205: ok 11510 # correct SSSR count 205: ok 11511 # ring membership passed 205: ok 11512 # correct SSSR count 205: ok 11513 # ring membership passed 205: ok 11514 # correct SSSR count 205: ok 11515 # ring membership passed 205: ok 11516 # correct SSSR count 205: ok 11517 # ring membership passed 205: ok 11518 # correct SSSR count 205: ok 11519 # ring membership passed 205: ok 11520 # correct SSSR count 205: ok 11521 # ring membership passed 205: ok 11522 # correct SSSR count 205: ok 11523 # ring membership passed 205: ok 11524 # correct SSSR count 205: ok 11525 # ring membership passed 205: ok 11526 # correct SSSR count 205: ok 11527 # ring membership passed 205: ok 11528 # correct SSSR count 205: ok 11529 # ring membership passed 205: ok 11530 # correct SSSR count 205: ok 11531 # ring membership passed 205: ok 11532 # correct SSSR count 205: ok 11533 # ring membership passed 205: ok 11534 # correct ring bond data 205: ok 11535 # correct ring bond data 205: ok 11536 # correct ring bond data 205: ok 11537 # correct ring bond data 205: ok 11538 # correct ring bond data 205: ok 11539 # correct ring bond data 205: ok 11540 # correct ring bond data 205: ok 11541 # correct ring bond data 205: ok 11542 # correct ring bond data 205: ok 11543 # correct ring bond data 205: ok 11544 # correct ring bond data 205: ok 11545 # correct ring bond data 205: ok 11546 # correct ring bond data 205: ok 11547 # correct ring bond data 205: ok 11548 # correct ring bond data 205: ok 11549 # correct ring bond data 205: ok 11550 # correct ring bond data 205: ok 11551 # correct ring bond data 205: ok 11552 # correct ring bond data 205: ok 11553 # correct ring bond data 205: ok 11554 # correct ring bond data 205: ok 11555 # SSSR size matches reference 205: ok 11556 # correct SSSR count 205: ok 11557 # ring membership passed 205: ok 11558 # correct SSSR count 205: ok 11559 # ring membership passed 205: ok 11560 # correct SSSR count 205: ok 11561 # ring membership passed 205: ok 11562 # correct SSSR count 205: ok 11563 # ring membership passed 205: ok 11564 # correct SSSR count 205: ok 11565 # ring membership passed 205: ok 11566 # correct SSSR count 205: ok 11567 # ring membership passed 205: ok 11568 # correct SSSR count 205: ok 11569 # ring membership passed 205: ok 11570 # correct SSSR count 205: ok 11571 # ring membership passed 205: ok 11572 # correct SSSR count 205: ok 11573 # ring membership passed 205: ok 11574 # correct SSSR count 205: ok 11575 # ring membership passed 205: ok 11576 # correct SSSR count 205: ok 11577 # ring membership passed 205: ok 11578 # correct SSSR count 205: ok 11579 # ring membership passed 205: ok 11580 # correct SSSR count 205: ok 11581 # ring membership passed 205: ok 11582 # correct SSSR count 205: ok 11583 # ring membership passed 205: ok 11584 # correct SSSR count 205: ok 11585 # ring membership passed 205: ok 11586 # correct SSSR count 205: ok 11587 # ring membership passed 205: ok 11588 # correct SSSR count 205: ok 11589 # ring membership passed 205: ok 11590 # correct SSSR count 205: ok 11591 # ring membership passed 205: ok 11592 # correct SSSR count 205: ok 11593 # ring membership passed 205: ok 11594 # correct SSSR count 205: ok 11595 # ring membership passed 205: ok 11596 # correct ring bond data 205: ok 11597 # correct ring bond data 205: ok 11598 # correct ring bond data 205: ok 11599 # correct ring bond data 205: ok 11600 # correct ring bond data 205: ok 11601 # correct ring bond data 205: ok 11602 # correct ring bond data 205: ok 11603 # correct ring bond data 205: ok 11604 # correct ring bond data 205: ok 11605 # correct ring bond data 205: ok 11606 # correct ring bond data 205: ok 11607 # correct ring bond data 205: ok 11608 # SSSR size matches reference 205: ok 11609 # correct SSSR count 205: ok 11610 # ring membership passed 205: ok 11611 # correct SSSR count 205: ok 11612 # ring membership passed 205: ok 11613 # correct SSSR count 205: ok 11614 # ring membership passed 205: ok 11615 # correct SSSR count 205: ok 11616 # ring membership passed 205: ok 11617 # correct SSSR count 205: ok 11618 # ring membership passed 205: ok 11619 # correct SSSR count 205: ok 11620 # ring membership passed 205: ok 11621 # correct SSSR count 205: ok 11622 # ring membership passed 205: ok 11623 # correct SSSR count 205: ok 11624 # ring membership passed 205: ok 11625 # correct SSSR count 205: ok 11626 # ring membership passed 205: ok 11627 # correct SSSR count 205: ok 11628 # ring membership passed 205: ok 11629 # correct SSSR count 205: ok 11630 # ring membership passed 205: ok 11631 # correct ring bond data 205: ok 11632 # correct ring bond data 205: ok 11633 # correct ring bond data 205: ok 11634 # correct ring bond data 205: ok 11635 # correct ring bond data 205: ok 11636 # correct ring bond data 205: ok 11637 # correct ring bond data 205: ok 11638 # correct ring bond data 205: ok 11639 # correct ring bond data 205: ok 11640 # correct ring bond data 205: ok 11641 # correct ring bond data 205: ok 11642 # correct ring bond data 205: ok 11643 # correct ring bond data 205: ok 11644 # correct ring bond data 205: ok 11645 # correct ring bond data 205: ok 11646 # correct ring bond data 205: ok 11647 # correct ring bond data 205: ok 11648 # correct ring bond data 205: ok 11649 # correct ring bond data 205: ok 11650 # correct ring bond data 205: ok 11651 # SSSR size matches reference 205: ok 11652 # correct SSSR count 205: ok 11653 # ring membership passed 205: ok 11654 # correct SSSR count 205: ok 11655 # ring membership passed 205: ok 11656 # correct SSSR count 205: ok 11657 # ring membership passed 205: ok 11658 # correct SSSR count 205: ok 11659 # ring membership passed 205: ok 11660 # correct SSSR count 205: ok 11661 # ring membership passed 205: ok 11662 # correct SSSR count 205: ok 11663 # ring membership passed 205: ok 11664 # correct SSSR count 205: ok 11665 # ring membership passed 205: ok 11666 # correct SSSR count 205: ok 11667 # ring membership passed 205: ok 11668 # correct SSSR count 205: ok 11669 # ring membership passed 205: ok 11670 # correct SSSR count 205: ok 11671 # ring membership passed 205: ok 11672 # correct SSSR count 205: ok 11673 # ring membership passed 205: ok 11674 # correct SSSR count 205: ok 11675 # ring membership passed 205: ok 11676 # correct SSSR count 205: ok 11677 # ring membership passed 205: ok 11678 # correct SSSR count 205: ok 11679 # ring membership passed 205: ok 11680 # correct SSSR count 205: ok 11681 # ring membership passed 205: ok 11682 # correct SSSR count 205: ok 11683 # ring membership passed 205: ok 11684 # correct SSSR count 205: ok 11685 # ring membership passed 205: ok 11686 # correct SSSR count 205: ok 11687 # ring membership passed 205: ok 11688 # correct SSSR count 205: ok 11689 # ring membership passed 205: ok 11690 # correct ring bond data 205: ok 11691 # correct ring bond data 205: ok 11692 # correct ring bond data 205: ok 11693 # correct ring bond data 205: ok 11694 # correct ring bond data 205: ok 11695 # correct ring bond data 205: ok 11696 # correct ring bond data 205: ok 11697 # correct ring bond data 205: ok 11698 # correct ring bond data 205: ok 11699 # correct ring bond data 205: ok 11700 # correct ring bond data 205: ok 11701 # correct ring bond data 205: ok 11702 # correct ring bond data 205: ok 11703 # SSSR size matches reference 205: ok 11704 # correct SSSR count 205: ok 11705 # ring membership passed 205: ok 11706 # correct SSSR count 205: ok 11707 # ring membership passed 205: ok 11708 # correct SSSR count 205: ok 11709 # ring membership passed 205: ok 11710 # correct SSSR count 205: ok 11711 # ring membership passed 205: ok 11712 # correct SSSR count 205: ok 11713 # ring membership passed 205: ok 11714 # correct SSSR count 205: ok 11715 # ring membership passed 205: ok 11716 # correct SSSR count 205: ok 11717 # ring membership passed 205: ok 11718 # correct SSSR count 205: ok 11719 # ring membership passed 205: ok 11720 # correct SSSR count 205: ok 11721 # ring membership passed 205: ok 11722 # correct SSSR count 205: ok 11723 # ring membership passed 205: ok 11724 # correct SSSR count 205: ok 11725 # ring membership passed 205: ok 11726 # correct SSSR count 205: ok 11727 # ring membership passed 205: ok 11728 # correct ring bond data 205: ok 11729 # correct ring bond data 205: ok 11730 # correct ring bond data 205: ok 11731 # correct ring bond data 205: ok 11732 # correct ring bond data 205: ok 11733 # correct ring bond data 205: ok 11734 # correct ring bond data 205: ok 11735 # correct ring bond data 205: ok 11736 # correct ring bond data 205: ok 11737 # correct ring bond data 205: ok 11738 # correct ring bond data 205: ok 11739 # correct ring bond data 205: ok 11740 # correct ring bond data 205: ok 11741 # correct ring bond data 205: ok 11742 # correct ring bond data 205: ok 11743 # correct ring bond data 205: ok 11744 # correct ring bond data 205: ok 11745 # correct ring bond data 205: ok 11746 # correct ring bond data 205: ok 11747 # correct ring bond data 205: ok 11748 # correct ring bond data 205: ok 11749 # correct ring bond data 205: ok 11750 # correct ring bond data 205: ok 11751 # correct ring bond data 205: ok 11752 # correct ring bond data 205: ok 11753 # correct ring bond data 205: ok 11754 # correct ring bond data 205: ok 11755 # correct ring bond data 205: ok 11756 # correct ring bond data 205: ok 11757 # SSSR size matches reference 205: ok 11758 # correct SSSR count 205: ok 11759 # ring membership passed 205: ok 11760 # correct SSSR count 205: ok 11761 # ring membership passed 205: ok 11762 # correct SSSR count 205: ok 11763 # ring membership passed 205: ok 11764 # correct SSSR count 205: ok 11765 # ring membership passed 205: ok 11766 # correct SSSR count 205: ok 11767 # ring membership passed 205: ok 11768 # correct SSSR count 205: ok 11769 # ring membership passed 205: ok 11770 # correct SSSR count 205: ok 11771 # ring membership passed 205: ok 11772 # correct SSSR count 205: ok 11773 # ring membership passed 205: ok 11774 # correct SSSR count 205: ok 11775 # ring membership passed 205: ok 11776 # correct SSSR count 205: ok 11777 # ring membership passed 205: ok 11778 # correct SSSR count 205: ok 11779 # ring membership passed 205: ok 11780 # correct SSSR count 205: ok 11781 # ring membership passed 205: ok 11782 # correct SSSR count 205: ok 11783 # ring membership passed 205: ok 11784 # correct SSSR count 205: ok 11785 # ring membership passed 205: ok 11786 # correct SSSR count 205: ok 11787 # ring membership passed 205: ok 11788 # correct SSSR count 205: ok 11789 # ring membership passed 205: ok 11790 # correct SSSR count 205: ok 11791 # ring membership passed 205: ok 11792 # correct SSSR count 205: ok 11793 # ring membership passed 205: ok 11794 # correct SSSR count 205: ok 11795 # ring membership passed 205: ok 11796 # correct SSSR count 205: ok 11797 # ring membership passed 205: ok 11798 # correct SSSR count 205: ok 11799 # ring membership passed 205: ok 11800 # correct SSSR count 205: ok 11801 # ring membership passed 205: ok 11802 # correct SSSR count 205: ok 11803 # ring membership passed 205: ok 11804 # correct SSSR count 205: ok 11805 # ring membership passed 205: ok 11806 # correct SSSR count 205: ok 11807 # ring membership passed 205: ok 11808 # correct SSSR count 205: ok 11809 # ring membership passed 205: ok 11810 # correct ring bond data 205: ok 11811 # correct ring bond data 205: ok 11812 # correct ring bond data 205: ok 11813 # correct ring bond data 205: ok 11814 # correct ring bond data 205: ok 11815 # correct ring bond data 205: ok 11816 # correct ring bond data 205: ok 11817 # correct ring bond data 205: ok 11818 # correct ring bond data 205: ok 11819 # correct ring bond data 205: ok 11820 # correct ring bond data 205: ok 11821 # correct ring bond data 205: ok 11822 # correct ring bond data 205: ok 11823 # correct ring bond data 205: ok 11824 # correct ring bond data 205: ok 11825 # correct ring bond data 205: ok 11826 # correct ring bond data 205: ok 11827 # correct ring bond data 205: ok 11828 # correct ring bond data 205: ok 11829 # correct ring bond data 205: ok 11830 # correct ring bond data 205: ok 11831 # correct ring bond data 205: ok 11832 # correct ring bond data 205: ok 11833 # correct ring bond data 205: ok 11834 # correct ring bond data 205: ok 11835 # correct ring bond data 205: ok 11836 # correct ring bond data 205: ok 11837 # correct ring bond data 205: ok 11838 # correct ring bond data 205: ok 11839 # correct ring bond data 205: ok 11840 # correct ring bond data 205: ok 11841 # SSSR size matches reference 205: ok 11842 # correct SSSR count 205: ok 11843 # ring membership passed 205: ok 11844 # correct SSSR count 205: ok 11845 # ring membership passed 205: ok 11846 # correct SSSR count 205: ok 11847 # ring membership passed 205: ok 11848 # correct SSSR count 205: ok 11849 # ring membership passed 205: ok 11850 # correct SSSR count 205: ok 11851 # ring membership passed 205: ok 11852 # correct SSSR count 205: ok 11853 # ring membership passed 205: ok 11854 # correct SSSR count 205: ok 11855 # ring membership passed 205: ok 11856 # correct SSSR count 205: ok 11857 # ring membership passed 205: ok 11858 # correct SSSR count 205: ok 11859 # ring membership passed 205: ok 11860 # correct SSSR count 205: ok 11861 # ring membership passed 205: ok 11862 # correct SSSR count 205: ok 11863 # ring membership passed 205: ok 11864 # correct SSSR count 205: ok 11865 # ring membership passed 205: ok 11866 # correct SSSR count 205: ok 11867 # ring membership passed 205: ok 11868 # correct SSSR count 205: ok 11869 # ring membership passed 205: ok 11870 # correct SSSR count 205: ok 11871 # ring membership passed 205: ok 11872 # correct SSSR count 205: ok 11873 # ring membership passed 205: ok 11874 # correct SSSR count 205: ok 11875 # ring membership passed 205: ok 11876 # correct SSSR count 205: ok 11877 # ring membership passed 205: ok 11878 # correct SSSR count 205: ok 11879 # ring membership passed 205: ok 11880 # correct SSSR count 205: ok 11881 # ring membership passed 205: ok 11882 # correct SSSR count 205: ok 11883 # ring membership passed 205: ok 11884 # correct SSSR count 205: ok 11885 # ring membership passed 205: ok 11886 # correct SSSR count 205: ok 11887 # ring membership passed 205: ok 11888 # correct SSSR count 205: ok 11889 # ring membership passed 205: ok 11890 # correct SSSR count 205: ok 11891 # ring membership passed 205: ok 11892 # correct SSSR count 205: ok 11893 # ring membership passed 205: ok 11894 # correct SSSR count 205: ok 11895 # ring membership passed 205: ok 11896 # correct SSSR count 205: ok 11897 # ring membership passed 205: ok 11898 # correct SSSR count 205: ok 11899 # ring membership passed 205: ok 11900 # correct ring bond data 205: ok 11901 # correct ring bond data 205: ok 11902 # correct ring bond data 205: ok 11903 # correct ring bond data 205: ok 11904 # correct ring bond data 205: ok 11905 # correct ring bond data 205: ok 11906 # correct ring bond data 205: ok 11907 # correct ring bond data 205: ok 11908 # correct ring bond data 205: ok 11909 # correct ring bond data 205: ok 11910 # correct ring bond data 205: ok 11911 # correct ring bond data 205: ok 11912 # correct ring bond data 205: ok 11913 # correct ring bond data 205: ok 11914 # correct ring bond data 205: ok 11915 # SSSR size matches reference 205: ok 11916 # correct SSSR count 205: ok 11917 # ring membership passed 205: ok 11918 # correct SSSR count 205: ok 11919 # ring membership passed 205: ok 11920 # correct SSSR count 205: ok 11921 # ring membership passed 205: ok 11922 # correct SSSR count 205: ok 11923 # ring membership passed 205: ok 11924 # correct SSSR count 205: ok 11925 # ring membership passed 205: ok 11926 # correct SSSR count 205: ok 11927 # ring membership passed 205: ok 11928 # correct SSSR count 205: ok 11929 # ring membership passed 205: ok 11930 # correct SSSR count 205: ok 11931 # ring membership passed 205: ok 11932 # correct SSSR count 205: ok 11933 # ring membership passed 205: ok 11934 # correct SSSR count 205: ok 11935 # ring membership passed 205: ok 11936 # correct SSSR count 205: ok 11937 # ring membership passed 205: ok 11938 # correct SSSR count 205: ok 11939 # ring membership passed 205: ok 11940 # correct SSSR count 205: ok 11941 # ring membership passed 205: ok 11942 # correct SSSR count 205: ok 11943 # ring membership passed 205: ok 11944 # correct SSSR count 205: ok 11945 # ring membership passed 205: ok 11946 # correct ring bond data 205: ok 11947 # correct ring bond data 205: ok 11948 # correct ring bond data 205: ok 11949 # correct ring bond data 205: ok 11950 # correct ring bond data 205: ok 11951 # correct ring bond data 205: ok 11952 # correct ring bond data 205: ok 11953 # correct ring bond data 205: ok 11954 # correct ring bond data 205: ok 11955 # correct ring bond data 205: ok 11956 # correct ring bond data 205: ok 11957 # correct ring bond data 205: ok 11958 # correct ring bond data 205: ok 11959 # correct ring bond data 205: ok 11960 # correct ring bond data 205: ok 11961 # correct ring bond data 205: ok 11962 # correct ring bond data 205: ok 11963 # correct ring bond data 205: ok 11964 # correct ring bond data 205: ok 11965 # correct ring bond data 205: ok 11966 # correct ring bond data 205: ok 11967 # correct ring bond data 205: ok 11968 # correct ring bond data 205: ok 11969 # correct ring bond data 205: ok 11970 # correct ring bond data 205: ok 11971 # correct ring bond data 205: ok 11972 # correct ring bond data 205: ok 11973 # correct ring bond data 205: ok 11974 # correct ring bond data 205: ok 11975 # correct ring bond data 205: ok 11976 # correct ring bond data 205: ok 11977 # SSSR size matches reference 205: ok 11978 # correct SSSR count 205: ok 11979 # ring membership passed 205: ok 11980 # correct SSSR count 205: ok 11981 # ring membership passed 205: ok 11982 # correct SSSR count 205: ok 11983 # ring membership passed 205: ok 11984 # correct SSSR count 205: ok 11985 # ring membership passed 205: ok 11986 # correct SSSR count 205: ok 11987 # ring membership passed 205: ok 11988 # correct SSSR count 205: ok 11989 # ring membership passed 205: ok 11990 # correct SSSR count 205: ok 11991 # ring membership passed 205: ok 11992 # correct SSSR count 205: ok 11993 # ring membership passed 205: ok 11994 # correct SSSR count 205: ok 11995 # ring membership passed 205: ok 11996 # correct SSSR count 205: ok 11997 # ring membership passed 205: ok 11998 # correct SSSR count 205: ok 11999 # ring membership passed 205: ok 12000 # correct SSSR count 205: ok 12001 # ring membership passed 205: ok 12002 # correct SSSR count 205: ok 12003 # ring membership passed 205: ok 12004 # correct SSSR count 205: ok 12005 # ring membership passed 205: ok 12006 # correct SSSR count 205: ok 12007 # ring membership passed 205: ok 12008 # correct SSSR count 205: ok 12009 # ring membership passed 205: ok 12010 # correct SSSR count 205: ok 12011 # ring membership passed 205: ok 12012 # correct SSSR count 205: ok 12013 # ring membership passed 205: ok 12014 # correct SSSR count 205: ok 12015 # ring membership passed 205: ok 12016 # correct SSSR count 205: ok 12017 # ring membership passed 205: ok 12018 # correct SSSR count 205: ok 12019 # ring membership passed 205: ok 12020 # correct SSSR count 205: ok 12021 # ring membership passed 205: ok 12022 # correct SSSR count 205: ok 12023 # ring membership passed 205: ok 12024 # correct SSSR count 205: ok 12025 # ring membership passed 205: ok 12026 # correct SSSR count 205: ok 12027 # ring membership passed 205: ok 12028 # correct SSSR count 205: ok 12029 # ring membership passed 205: ok 12030 # correct SSSR count 205: ok 12031 # ring membership passed 205: ok 12032 # correct SSSR count 205: ok 12033 # ring membership passed 205: ok 12034 # correct ring bond data 205: ok 12035 # correct ring bond data 205: ok 12036 # correct ring bond data 205: ok 12037 # correct ring bond data 205: ok 12038 # correct ring bond data 205: ok 12039 # correct ring bond data 205: ok 12040 # correct ring bond data 205: ok 12041 # correct ring bond data 205: ok 12042 # correct ring bond data 205: ok 12043 # correct ring bond data 205: ok 12044 # correct ring bond data 205: ok 12045 # correct ring bond data 205: ok 12046 # correct ring bond data 205: ok 12047 # correct ring bond data 205: ok 12048 # correct ring bond data 205: ok 12049 # correct ring bond data 205: ok 12050 # correct ring bond data 205: ok 12051 # SSSR size matches reference 205: ok 12052 # correct SSSR count 205: ok 12053 # ring membership passed 205: ok 12054 # correct SSSR count 205: ok 12055 # ring membership passed 205: ok 12056 # correct SSSR count 205: ok 12057 # ring membership passed 205: ok 12058 # correct SSSR count 205: ok 12059 # ring membership passed 205: ok 12060 # correct SSSR count 205: ok 12061 # ring membership passed 205: ok 12062 # correct SSSR count 205: ok 12063 # ring membership passed 205: ok 12064 # correct SSSR count 205: ok 12065 # ring membership passed 205: ok 12066 # correct SSSR count 205: ok 12067 # ring membership passed 205: ok 12068 # correct SSSR count 205: ok 12069 # ring membership passed 205: ok 12070 # correct SSSR count 205: ok 12071 # ring membership passed 205: ok 12072 # correct SSSR count 205: ok 12073 # ring membership passed 205: ok 12074 # correct SSSR count 205: ok 12075 # ring membership passed 205: ok 12076 # correct SSSR count 205: ok 12077 # ring membership passed 205: ok 12078 # correct SSSR count 205: ok 12079 # ring membership passed 205: ok 12080 # correct SSSR count 205: ok 12081 # ring membership passed 205: ok 12082 # correct SSSR count 205: ok 12083 # ring membership passed 205: ok 12084 # correct SSSR count 205: ok 12085 # ring membership passed 205: ok 12086 # correct ring bond data 205: ok 12087 # correct ring bond data 205: ok 12088 # correct ring bond data 205: ok 12089 # correct ring bond data 205: ok 12090 # correct ring bond data 205: ok 12091 # correct ring bond data 205: ok 12092 # correct ring bond data 205: ok 12093 # correct ring bond data 205: ok 12094 # correct ring bond data 205: ok 12095 # correct ring bond data 205: ok 12096 # correct ring bond data 205: ok 12097 # correct ring bond data 205: ok 12098 # correct ring bond data 205: ok 12099 # correct ring bond data 205: ok 12100 # correct ring bond data 205: ok 12101 # correct ring bond data 205: ok 12102 # correct ring bond data 205: ok 12103 # correct ring bond data 205: ok 12104 # correct ring bond data 205: ok 12105 # correct ring bond data 205: ok 12106 # correct ring bond data 205: ok 12107 # correct ring bond data 205: ok 12108 # correct ring bond data 205: ok 12109 # correct ring bond data 205: ok 12110 # correct ring bond data 205: ok 12111 # correct ring bond data 205: ok 12112 # SSSR size matches reference 205: ok 12113 # correct SSSR count 205: ok 12114 # ring membership passed 205: ok 12115 # correct SSSR count 205: ok 12116 # ring membership passed 205: ok 12117 # correct SSSR count 205: ok 12118 # ring membership passed 205: ok 12119 # correct SSSR count 205: ok 12120 # ring membership passed 205: ok 12121 # correct SSSR count 205: ok 12122 # ring membership passed 205: ok 12123 # correct SSSR count 205: ok 12124 # ring membership passed 205: ok 12125 # correct SSSR count 205: ok 12126 # ring membership passed 205: ok 12127 # correct SSSR count 205: ok 12128 # ring membership passed 205: ok 12129 # correct SSSR count 205: ok 12130 # ring membership passed 205: ok 12131 # correct SSSR count 205: ok 12132 # ring membership passed 205: ok 12133 # correct SSSR count 205: ok 12134 # ring membership passed 205: ok 12135 # correct SSSR count 205: ok 12136 # ring membership passed 205: ok 12137 # correct SSSR count 205: ok 12138 # ring membership passed 205: ok 12139 # correct SSSR count 205: ok 12140 # ring membership passed 205: ok 12141 # correct SSSR count 205: ok 12142 # ring membership passed 205: ok 12143 # correct SSSR count 205: ok 12144 # ring membership passed 205: ok 12145 # correct SSSR count 205: ok 12146 # ring membership passed 205: ok 12147 # correct SSSR count 205: ok 12148 # ring membership passed 205: ok 12149 # correct SSSR count 205: ok 12150 # ring membership passed 205: ok 12151 # correct SSSR count 205: ok 12152 # ring membership passed 205: ok 12153 # correct SSSR count 205: ok 12154 # ring membership passed 205: ok 12155 # correct SSSR count 205: ok 12156 # ring membership passed 205: ok 12157 # correct SSSR count 205: ok 12158 # ring membership passed 205: ok 12159 # correct SSSR count 205: ok 12160 # ring membership passed 205: ok 12161 # correct ring bond data 205: ok 12162 # correct ring bond data 205: ok 12163 # correct ring bond data 205: ok 12164 # correct ring bond data 205: ok 12165 # correct ring bond data 205: ok 12166 # correct ring bond data 205: ok 12167 # correct ring bond data 205: ok 12168 # correct ring bond data 205: ok 12169 # correct ring bond data 205: ok 12170 # correct ring bond data 205: ok 12171 # correct ring bond data 205: ok 12172 # correct ring bond data 205: ok 12173 # correct ring bond data 205: ok 12174 # correct ring bond data 205: ok 12175 # correct ring bond data 205: ok 12176 # correct ring bond data 205: ok 12177 # correct ring bond data 205: ok 12178 # correct ring bond data 205: ok 12179 # correct ring bond data 205: ok 12180 # correct ring bond data 205: ok 12181 # correct ring bond data 205: ok 12182 # correct ring bond data 205: ok 12183 # correct ring bond data 205: ok 12184 # correct ring bond data 205: ok 12185 # correct ring bond data 205: ok 12186 # correct ring bond data 205: ok 12187 # correct ring bond data 205: ok 12188 # correct ring bond data 205: ok 12189 # SSSR size matches reference 205: ok 12190 # correct SSSR count 205: ok 12191 # ring membership passed 205: ok 12192 # correct SSSR count 205: ok 12193 # ring membership passed 205: ok 12194 # correct SSSR count 205: ok 12195 # ring membership passed 205: ok 12196 # correct SSSR count 205: ok 12197 # ring membership passed 205: ok 12198 # correct SSSR count 205: ok 12199 # ring membership passed 205: ok 12200 # correct SSSR count 205: ok 12201 # ring membership passed 205: ok 12202 # correct SSSR count 205: ok 12203 # ring membership passed 205: ok 12204 # correct SSSR count 205: ok 12205 # ring membership passed 205: ok 12206 # correct SSSR count 205: ok 12207 # ring membership passed 205: ok 12208 # correct SSSR count 205: ok 12209 # ring membership passed 205: ok 12210 # correct SSSR count 205: ok 12211 # ring membership passed 205: ok 12212 # correct SSSR count 205: ok 12213 # ring membership passed 205: ok 12214 # correct SSSR count 205: ok 12215 # ring membership passed 205: ok 12216 # correct SSSR count 205: ok 12217 # ring membership passed 205: ok 12218 # correct SSSR count 205: ok 12219 # ring membership passed 205: ok 12220 # correct SSSR count 205: ok 12221 # ring membership passed 205: ok 12222 # correct SSSR count 205: ok 12223 # ring membership passed 205: ok 12224 # correct SSSR count 205: ok 12225 # ring membership passed 205: ok 12226 # correct SSSR count 205: ok 12227 # ring membership passed 205: ok 12228 # correct SSSR count 205: ok 12229 # ring membership passed 205: ok 12230 # correct SSSR count 205: ok 12231 # ring membership passed 205: ok 12232 # correct SSSR count 205: ok 12233 # ring membership passed 205: ok 12234 # correct SSSR count 205: ok 12235 # ring membership passed 205: ok 12236 # correct SSSR count 205: ok 12237 # ring membership passed 205: ok 12238 # correct SSSR count 205: ok 12239 # ring membership passed 205: ok 12240 # correct SSSR count 205: ok 12241 # ring membership passed 205: ok 12242 # correct ring bond data 205: ok 12243 # correct ring bond data 205: ok 12244 # correct ring bond data 205: ok 12245 # correct ring bond data 205: ok 12246 # correct ring bond data 205: ok 12247 # correct ring bond data 205: ok 12248 # correct ring bond data 205: ok 12249 # correct ring bond data 205: ok 12250 # correct ring bond data 205: ok 12251 # SSSR size matches reference 205: ok 12252 # correct SSSR count 205: ok 12253 # ring membership passed 205: ok 12254 # correct SSSR count 205: ok 12255 # ring membership passed 205: ok 12256 # correct SSSR count 205: ok 12257 # ring membership passed 205: ok 12258 # correct SSSR count 205: ok 12259 # ring membership passed 205: ok 12260 # correct SSSR count 205: ok 12261 # ring membership passed 205: ok 12262 # correct SSSR count 205: ok 12263 # ring membership passed 205: ok 12264 # correct SSSR count 205: ok 12265 # ring membership passed 205: ok 12266 # correct SSSR count 205: ok 12267 # ring membership passed 205: ok 12268 # correct SSSR count 205: ok 12269 # ring membership passed 205: ok 12270 # correct ring bond data 205: ok 12271 # correct ring bond data 205: ok 12272 # correct ring bond data 205: ok 12273 # correct ring bond data 205: ok 12274 # correct ring bond data 205: ok 12275 # correct ring bond data 205: ok 12276 # correct ring bond data 205: ok 12277 # correct ring bond data 205: ok 12278 # correct ring bond data 205: ok 12279 # correct ring bond data 205: ok 12280 # correct ring bond data 205: ok 12281 # correct ring bond data 205: ok 12282 # correct ring bond data 205: ok 12283 # correct ring bond data 205: ok 12284 # correct ring bond data 205: ok 12285 # correct ring bond data 205: ok 12286 # correct ring bond data 205: ok 12287 # correct ring bond data 205: ok 12288 # correct ring bond data 205: ok 12289 # correct ring bond data 205: ok 12290 # correct ring bond data 205: ok 12291 # correct ring bond data 205: ok 12292 # SSSR size matches reference 205: ok 12293 # correct SSSR count 205: ok 12294 # ring membership passed 205: ok 12295 # correct SSSR count 205: ok 12296 # ring membership passed 205: ok 12297 # correct SSSR count 205: ok 12298 # ring membership passed 205: ok 12299 # correct SSSR count 205: ok 12300 # ring membership passed 205: ok 12301 # correct SSSR count 205: ok 12302 # ring membership passed 205: ok 12303 # correct SSSR count 205: ok 12304 # ring membership passed 205: ok 12305 # correct SSSR count 205: ok 12306 # ring membership passed 205: ok 12307 # correct SSSR count 205: ok 12308 # ring membership passed 205: ok 12309 # correct SSSR count 205: ok 12310 # ring membership passed 205: ok 12311 # correct SSSR count 205: ok 12312 # ring membership passed 205: ok 12313 # correct SSSR count 205: ok 12314 # ring membership passed 205: ok 12315 # correct SSSR count 205: ok 12316 # ring membership passed 205: ok 12317 # correct SSSR count 205: ok 12318 # ring membership passed 205: ok 12319 # correct SSSR count 205: ok 12320 # ring membership passed 205: ok 12321 # correct SSSR count 205: ok 12322 # ring membership passed 205: ok 12323 # correct SSSR count 205: ok 12324 # ring membership passed 205: ok 12325 # correct SSSR count 205: ok 12326 # ring membership passed 205: ok 12327 # correct SSSR count 205: ok 12328 # ring membership passed 205: ok 12329 # correct SSSR count 205: ok 12330 # ring membership passed 205: ok 12331 # correct SSSR count 205: ok 12332 # ring membership passed 205: ok 12333 # correct SSSR count 205: ok 12334 # ring membership passed 205: ok 12335 # correct ring bond data 205: ok 12336 # correct ring bond data 205: ok 12337 # correct ring bond data 205: ok 12338 # correct ring bond data 205: ok 12339 # correct ring bond data 205: ok 12340 # correct ring bond data 205: ok 12341 # correct ring bond data 205: ok 12342 # correct ring bond data 205: ok 12343 # correct ring bond data 205: ok 12344 # correct ring bond data 205: ok 12345 # correct ring bond data 205: ok 12346 # correct ring bond data 205: ok 12347 # correct ring bond data 205: ok 12348 # correct ring bond data 205: ok 12349 # correct ring bond data 205: ok 12350 # correct ring bond data 205: ok 12351 # correct ring bond data 205: ok 12352 # correct ring bond data 205: ok 12353 # correct ring bond data 205: ok 12354 # correct ring bond data 205: ok 12355 # correct ring bond data 205: ok 12356 # correct ring bond data 205: ok 12357 # correct ring bond data 205: ok 12358 # correct ring bond data 205: ok 12359 # correct ring bond data 205: ok 12360 # correct ring bond data 205: ok 12361 # SSSR size matches reference 205: ok 12362 # correct SSSR count 205: ok 12363 # ring membership passed 205: ok 12364 # correct SSSR count 205: ok 12365 # ring membership passed 205: ok 12366 # correct SSSR count 205: ok 12367 # ring membership passed 205: ok 12368 # correct SSSR count 205: ok 12369 # ring membership passed 205: ok 12370 # correct SSSR count 205: ok 12371 # ring membership passed 205: ok 12372 # correct SSSR count 205: ok 12373 # ring membership passed 205: ok 12374 # correct SSSR count 205: ok 12375 # ring membership passed 205: ok 12376 # correct SSSR count 205: ok 12377 # ring membership passed 205: ok 12378 # correct SSSR count 205: ok 12379 # ring membership passed 205: ok 12380 # correct SSSR count 205: ok 12381 # ring membership passed 205: ok 12382 # correct SSSR count 205: ok 12383 # ring membership passed 205: ok 12384 # correct SSSR count 205: ok 12385 # ring membership passed 205: ok 12386 # correct SSSR count 205: ok 12387 # ring membership passed 205: ok 12388 # correct SSSR count 205: ok 12389 # ring membership passed 205: ok 12390 # correct SSSR count 205: ok 12391 # ring membership passed 205: ok 12392 # correct SSSR count 205: ok 12393 # ring membership passed 205: ok 12394 # correct SSSR count 205: ok 12395 # ring membership passed 205: ok 12396 # correct SSSR count 205: ok 12397 # ring membership passed 205: ok 12398 # correct SSSR count 205: ok 12399 # ring membership passed 205: ok 12400 # correct SSSR count 205: ok 12401 # ring membership passed 205: ok 12402 # correct SSSR count 205: ok 12403 # ring membership passed 205: ok 12404 # correct SSSR count 205: ok 12405 # ring membership passed 205: ok 12406 # correct SSSR count 205: ok 12407 # ring membership passed 205: ok 12408 # correct SSSR count 205: ok 12409 # ring membership passed 205: ok 12410 # correct SSSR count 205: ok 12411 # ring membership passed 205: ok 12412 # correct ring bond data 205: ok 12413 # correct ring bond data 205: ok 12414 # correct ring bond data 205: ok 12415 # correct ring bond data 205: ok 12416 # correct ring bond data 205: ok 12417 # correct ring bond data 205: ok 12418 # correct ring bond data 205: ok 12419 # correct ring bond data 205: ok 12420 # correct ring bond data 205: ok 12421 # correct ring bond data 205: ok 12422 # correct ring bond data 205: ok 12423 # correct ring bond data 205: ok 12424 # correct ring bond data 205: ok 12425 # correct ring bond data 205: ok 12426 # correct ring bond data 205: ok 12427 # correct ring bond data 205: ok 12428 # correct ring bond data 205: ok 12429 # correct ring bond data 205: ok 12430 # correct ring bond data 205: ok 12431 # correct ring bond data 205: ok 12432 # correct ring bond data 205: ok 12433 # correct ring bond data 205: ok 12434 # correct ring bond data 205: ok 12435 # correct ring bond data 205: ok 12436 # correct ring bond data 205: ok 12437 # correct ring bond data 205: ok 12438 # correct ring bond data 205: ok 12439 # correct ring bond data 205: ok 12440 # correct ring bond data 205: ok 12441 # SSSR size matches reference 205: ok 12442 # correct SSSR count 205: ok 12443 # ring membership passed 205: ok 12444 # correct SSSR count 205: ok 12445 # ring membership passed 205: ok 12446 # correct SSSR count 205: ok 12447 # ring membership passed 205: ok 12448 # correct SSSR count 205: ok 12449 # ring membership passed 205: ok 12450 # correct SSSR count 205: ok 12451 # ring membership passed 205: ok 12452 # correct SSSR count 205: ok 12453 # ring membership passed 205: ok 12454 # correct SSSR count 205: ok 12455 # ring membership passed 205: ok 12456 # correct SSSR count 205: ok 12457 # ring membership passed 205: ok 12458 # correct SSSR count 205: ok 12459 # ring membership passed 205: ok 12460 # correct SSSR count 205: ok 12461 # ring membership passed 205: ok 12462 # correct SSSR count 205: ok 12463 # ring membership passed 205: ok 12464 # correct SSSR count 205: ok 12465 # ring membership passed 205: ok 12466 # correct SSSR count 205: ok 12467 # ring membership passed 205: ok 12468 # correct SSSR count 205: ok 12469 # ring membership passed 205: ok 12470 # correct SSSR count 205: ok 12471 # ring membership passed 205: ok 12472 # correct SSSR count 205: ok 12473 # ring membership passed 205: ok 12474 # correct SSSR count 205: ok 12475 # ring membership passed 205: ok 12476 # correct SSSR count 205: ok 12477 # ring membership passed 205: ok 12478 # correct SSSR count 205: ok 12479 # ring membership passed 205: ok 12480 # correct SSSR count 205: ok 12481 # ring membership passed 205: ok 12482 # correct SSSR count 205: ok 12483 # ring membership passed 205: ok 12484 # correct SSSR count 205: ok 12485 # ring membership passed 205: ok 12486 # correct SSSR count 205: ok 12487 # ring membership passed 205: ok 12488 # correct SSSR count 205: ok 12489 # ring membership passed 205: ok 12490 # correct SSSR count 205: ok 12491 # ring membership passed 205: ok 12492 # correct SSSR count 205: ok 12493 # ring membership passed 205: ok 12494 # correct SSSR count 205: ok 12495 # ring membership passed 205: ok 12496 # correct SSSR count 205: ok 12497 # ring membership passed 205: ok 12498 # correct ring bond data 205: ok 12499 # correct ring bond data 205: ok 12500 # correct ring bond data 205: ok 12501 # correct ring bond data 205: ok 12502 # correct ring bond data 205: ok 12503 # correct ring bond data 205: ok 12504 # correct ring bond data 205: ok 12505 # correct ring bond data 205: ok 12506 # correct ring bond data 205: ok 12507 # correct ring bond data 205: ok 12508 # correct ring bond data 205: ok 12509 # correct ring bond data 205: ok 12510 # correct ring bond data 205: ok 12511 # correct ring bond data 205: ok 12512 # correct ring bond data 205: ok 12513 # correct ring bond data 205: ok 12514 # correct ring bond data 205: ok 12515 # correct ring bond data 205: ok 12516 # correct ring bond data 205: ok 12517 # correct ring bond data 205: ok 12518 # correct ring bond data 205: ok 12519 # correct ring bond data 205: ok 12520 # correct ring bond data 205: ok 12521 # correct ring bond data 205: ok 12522 # SSSR size matches reference 205: ok 12523 # correct SSSR count 205: ok 12524 # ring membership passed 205: ok 12525 # correct SSSR count 205: ok 12526 # ring membership passed 205: ok 12527 # correct SSSR count 205: ok 12528 # ring membership passed 205: ok 12529 # correct SSSR count 205: ok 12530 # ring membership passed 205: ok 12531 # correct SSSR count 205: ok 12532 # ring membership passed 205: ok 12533 # correct SSSR count 205: ok 12534 # ring membership passed 205: ok 12535 # correct SSSR count 205: ok 12536 # ring membership passed 205: ok 12537 # correct SSSR count 205: ok 12538 # ring membership passed 205: ok 12539 # correct SSSR count 205: ok 12540 # ring membership passed 205: ok 12541 # correct SSSR count 205: ok 12542 # ring membership passed 205: ok 12543 # correct SSSR count 205: ok 12544 # ring membership passed 205: ok 12545 # correct SSSR count 205: ok 12546 # ring membership passed 205: ok 12547 # correct SSSR count 205: ok 12548 # ring membership passed 205: ok 12549 # correct SSSR count 205: ok 12550 # ring membership passed 205: ok 12551 # correct SSSR count 205: ok 12552 # ring membership passed 205: ok 12553 # correct SSSR count 205: ok 12554 # ring membership passed 205: ok 12555 # correct SSSR count 205: ok 12556 # ring membership passed 205: ok 12557 # correct SSSR count 205: ok 12558 # ring membership passed 205: ok 12559 # correct SSSR count 205: ok 12560 # ring membership passed 205: ok 12561 # correct SSSR count 205: ok 12562 # ring membership passed 205: ok 12563 # correct SSSR count 205: ok 12564 # ring membership passed 205: ok 12565 # correct SSSR count 205: ok 12566 # ring membership passed 205: ok 12567 # correct SSSR count 205: ok 12568 # ring membership passed 205: ok 12569 # correct ring bond data 205: ok 12570 # correct ring bond data 205: ok 12571 # correct ring bond data 205: ok 12572 # correct ring bond data 205: ok 12573 # correct ring bond data 205: ok 12574 # correct ring bond data 205: ok 12575 # correct ring bond data 205: ok 12576 # correct ring bond data 205: ok 12577 # correct ring bond data 205: ok 12578 # correct ring bond data 205: ok 12579 # correct ring bond data 205: ok 12580 # correct ring bond data 205: ok 12581 # correct ring bond data 205: ok 12582 # correct ring bond data 205: ok 12583 # correct ring bond data 205: ok 12584 # SSSR size matches reference 205: ok 12585 # correct SSSR count 205: ok 12586 # ring membership passed 205: ok 12587 # correct SSSR count 205: ok 12588 # ring membership passed 205: ok 12589 # correct SSSR count 205: ok 12590 # ring membership passed 205: ok 12591 # correct SSSR count 205: ok 12592 # ring membership passed 205: ok 12593 # correct SSSR count 205: ok 12594 # ring membership passed 205: ok 12595 # correct SSSR count 205: ok 12596 # ring membership passed 205: ok 12597 # correct SSSR count 205: ok 12598 # ring membership passed 205: ok 12599 # correct SSSR count 205: ok 12600 # ring membership passed 205: ok 12601 # correct SSSR count 205: ok 12602 # ring membership passed 205: ok 12603 # correct SSSR count 205: ok 12604 # ring membership passed 205: ok 12605 # correct SSSR count 205: ok 12606 # ring membership passed 205: ok 12607 # correct SSSR count 205: ok 12608 # ring membership passed 205: ok 12609 # correct SSSR count 205: ok 12610 # ring membership passed 205: ok 12611 # correct SSSR count 205: ok 12612 # ring membership passed 205: ok 12613 # correct SSSR count 205: ok 12614 # ring membership passed 205: ok 12615 # correct ring bond data 205: ok 12616 # correct ring bond data 205: ok 12617 # correct ring bond data 205: ok 12618 # correct ring bond data 205: ok 12619 # correct ring bond data 205: ok 12620 # correct ring bond data 205: ok 12621 # correct ring bond data 205: ok 12622 # correct ring bond data 205: ok 12623 # correct ring bond data 205: ok 12624 # correct ring bond data 205: ok 12625 # correct ring bond data 205: ok 12626 # correct ring bond data 205: ok 12627 # correct ring bond data 205: ok 12628 # correct ring bond data 205: ok 12629 # correct ring bond data 205: ok 12630 # SSSR size matches reference 205: ok 12631 # correct SSSR count 205: ok 12632 # ring membership passed 205: ok 12633 # correct SSSR count 205: ok 12634 # ring membership passed 205: ok 12635 # correct SSSR count 205: ok 12636 # ring membership passed 205: ok 12637 # correct SSSR count 205: ok 12638 # ring membership passed 205: ok 12639 # correct SSSR count 205: ok 12640 # ring membership passed 205: ok 12641 # correct SSSR count 205: ok 12642 # ring membership passed 205: ok 12643 # correct SSSR count 205: ok 12644 # ring membership passed 205: ok 12645 # correct SSSR count 205: ok 12646 # ring membership passed 205: ok 12647 # correct SSSR count 205: ok 12648 # ring membership passed 205: ok 12649 # correct SSSR count 205: ok 12650 # ring membership passed 205: ok 12651 # correct SSSR count 205: ok 12652 # ring membership passed 205: ok 12653 # correct SSSR count 205: ok 12654 # ring membership passed 205: ok 12655 # correct SSSR count 205: ok 12656 # ring membership passed 205: ok 12657 # correct SSSR count 205: ok 12658 # ring membership passed 205: ok 12659 # correct SSSR count 205: ok 12660 # ring membership passed 205: ok 12661 # correct ring bond data 205: ok 12662 # correct ring bond data 205: ok 12663 # correct ring bond data 205: ok 12664 # correct ring bond data 205: ok 12665 # correct ring bond data 205: ok 12666 # correct ring bond data 205: ok 12667 # correct ring bond data 205: ok 12668 # correct ring bond data 205: ok 12669 # correct ring bond data 205: ok 12670 # correct ring bond data 205: ok 12671 # correct ring bond data 205: ok 12672 # correct ring bond data 205: ok 12673 # correct ring bond data 205: ok 12674 # correct ring bond data 205: ok 12675 # correct ring bond data 205: ok 12676 # correct ring bond data 205: ok 12677 # correct ring bond data 205: ok 12678 # correct ring bond data 205: ok 12679 # SSSR size matches reference 205: ok 12680 # correct SSSR count 205: ok 12681 # ring membership passed 205: ok 12682 # correct SSSR count 205: ok 12683 # ring membership passed 205: ok 12684 # correct SSSR count 205: ok 12685 # ring membership passed 205: ok 12686 # correct SSSR count 205: ok 12687 # ring membership passed 205: ok 12688 # correct SSSR count 205: ok 12689 # ring membership passed 205: ok 12690 # correct SSSR count 205: ok 12691 # ring membership passed 205: ok 12692 # correct SSSR count 205: ok 12693 # ring membership passed 205: ok 12694 # correct SSSR count 205: ok 12695 # ring membership passed 205: ok 12696 # correct SSSR count 205: ok 12697 # ring membership passed 205: ok 12698 # correct SSSR count 205: ok 12699 # ring membership passed 205: ok 12700 # correct SSSR count 205: ok 12701 # ring membership passed 205: ok 12702 # correct SSSR count 185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) 185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) 185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) 185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) 185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) 185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) 185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) 185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) 185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) 185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) 185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) 185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) 185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) 185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) 185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) 185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) 185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) 185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) 185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) 185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) 185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) 185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) 185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) 185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) 185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) 185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) 185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) 185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) 185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) 185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) 185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) 185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) 185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) 185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) 185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) 185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) 185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) 185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) 185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) 185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) 185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) 185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) 185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) 185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) 185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) 185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) 185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) 185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) 185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) 185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) 185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) 185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) 185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) 185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) 185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) 185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y91_ct9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y9t_hhg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya4_ctx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya8_smb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yah_eee.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb6_mnn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb7_icn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybg_tav.sdf 178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) 178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) 178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) 178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) 178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) 178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) 178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) 178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) 178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) 178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) 178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybh_cie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybq_bdh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yc1_4bc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ycl_kri.sdf 185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) 185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) 185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) 185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) 185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) 185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) 185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) 185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) 185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) 185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) 185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) 185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) 185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) 185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) 185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) 185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) 185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) 185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) 185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) 185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) 185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) 185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) 185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) 185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) 185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) 185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) 185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) 185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) 185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) 185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) 185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) 185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) 185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) 185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) 185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) 185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) 185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) 185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) 185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) 185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) 185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) 185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) 185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) 185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) 185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) 185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) 185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) 185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 205: ok 12703 # ring membership passed 205: ok 12704 # correct SSSR count 205: ok 12705 # ring membership passed 205: ok 12706 # correct SSSR count 205: ok 12707 # ring membership passed 205: ok 12708 # correct SSSR count 205: ok 12709 # ring membership passed 205: ok 12710 # correct SSSR count 205: ok 12711 # ring membership passed 205: ok 12712 # correct SSSR count 205: ok 12713 # ring membership passed 205: ok 12714 # correct ring bond data 205: ok 12715 # correct ring bond data 205: ok 12716 # correct ring bond data 205: ok 12717 # correct ring bond data 205: ok 12718 # correct ring bond data 205: ok 12719 # correct ring bond data 205: ok 12720 # correct ring bond data 205: ok 12721 # correct ring bond data 205: ok 12722 # correct ring bond data 205: ok 12723 # correct ring bond data 205: ok 12724 # correct ring bond data 205: ok 12725 # correct ring bond data 205: ok 12726 # correct ring bond data 205: ok 12727 # correct ring bond data 205: ok 12728 # SSSR size matches reference 205: ok 12729 # correct SSSR count 205: ok 12730 # ring membership passed 205: ok 12731 # correct SSSR count 205: ok 12732 # ring membership passed 205: ok 12733 # correct SSSR count 205: ok 12734 # ring membership passed 205: ok 12735 # correct SSSR count 205: ok 12736 # ring membership passed 205: ok 12737 # correct SSSR count 205: ok 12738 # ring membership passed 205: ok 12739 # correct SSSR count 205: ok 12740 # ring membership passed 205: ok 12741 # correct SSSR count 205: ok 12742 # ring membership passed 205: ok 12743 # correct SSSR count 205: ok 12744 # ring membership passed 205: ok 12745 # correct SSSR count 205: ok 12746 # ring membership passed 205: ok 12747 # correct SSSR count 205: ok 12748 # ring membership passed 205: ok 12749 # correct SSSR count 205: ok 12750 # ring membership passed 205: ok 12751 # correct SSSR count 205: ok 12752 # ring membership passed 205: ok 12753 # correct SSSR count 205: ok 12754 # ring membership passed 205: ok 12755 # correct SSSR count 205: ok 12756 # ring membership passed 205: ok 12757 # correct ring bond data 205: ok 12758 # correct ring bond data 205: ok 12759 # correct ring bond data 205: ok 12760 # correct ring bond data 205: ok 12761 # correct ring bond data 205: ok 12762 # correct ring bond data 205: ok 12763 # correct ring bond data 205: ok 12764 # correct ring bond data 205: ok 12765 # SSSR size matches reference 205: ok 12766 # correct SSSR count 205: ok 12767 # ring membership passed 205: ok 12768 # correct SSSR count 205: ok 12769 # ring membership passed 205: ok 12770 # correct SSSR count 205: ok 12771 # ring membership passed 205: ok 12772 # correct SSSR count 205: ok 12773 # ring membership passed 205: ok 12774 # correct SSSR count 205: ok 12775 # ring membership passed 205: ok 12776 # correct SSSR count 205: ok 12777 # ring membership passed 205: ok 12778 # correct SSSR count 205: ok 12779 # ring membership passed 205: ok 12780 # correct SSSR count 205: ok 12781 # ring membership passed 205: ok 12782 # correct ring bond data 205: ok 12783 # correct ring bond data 205: ok 12784 # correct ring bond data 205: ok 12785 # correct ring bond data 205: ok 12786 # correct ring bond data 205: ok 12787 # correct ring bond data 205: ok 12788 # correct ring bond data 205: ok 12789 # correct ring bond data 205: ok 12790 # correct ring bond data 205: ok 12791 # correct ring bond data 205: ok 12792 # SSSR size matches reference 205: ok 12793 # correct SSSR count 205: ok 12794 # ring membership passed 205: ok 12795 # correct SSSR count 205: ok 12796 # ring membership passed 205: ok 12797 # correct SSSR count 205: ok 12798 # ring membership passed 205: ok 12799 # correct SSSR count 205: ok 12800 # ring membership passed 205: ok 12801 # correct SSSR count 205: ok 12802 # ring membership passed 205: ok 12803 # correct SSSR count 205: ok 12804 # ring membership passed 205: ok 12805 # correct SSSR count 205: ok 12806 # ring membership passed 205: ok 12807 # correct SSSR count 205: ok 12808 # ring membership passed 205: ok 12809 # correct SSSR count 205: ok 12810 # ring membership passed 205: ok 12811 # correct SSSR count 205: ok 12812 # ring membership passed 205: ok 12813 # correct ring bond data 205: ok 12814 # correct ring bond data 205: ok 12815 # correct ring bond data 205: ok 12816 # correct ring bond data 205: ok 12817 # correct ring bond data 205: ok 12818 # correct ring bond data 205: ok 12819 # correct ring bond data 205: ok 12820 # correct ring bond data 205: ok 12821 # correct ring bond data 205: ok 12822 # correct ring bond data 205: ok 12823 # correct ring bond data 205: ok 12824 # correct ring bond data 205: ok 12825 # correct ring bond data 205: ok 12826 # SSSR size matches reference 205: ok 12827 # correct SSSR count 205: ok 12828 # ring membership passed 205: ok 12829 # correct SSSR count 205: ok 12830 # ring membership passed 205: ok 12831 # correct SSSR count 205: ok 12832 # ring membership passed 205: ok 12833 # correct SSSR count 205: ok 12834 # ring membership passed 205: ok 12835 # correct SSSR count 205: ok 12836 # ring membership passed 205: ok 12837 # correct SSSR count 205: ok 12838 # ring membership passed 205: ok 12839 # correct SSSR count 205: ok 12840 # ring membership passed 205: ok 12841 # correct SSSR count 205: ok 12842 # ring membership passed 205: ok 12843 # correct SSSR count 205: ok 12844 # ring membership passed 205: ok 12845 # correct SSSR count 205: ok 12846 # ring membership passed 205: ok 12847 # correct SSSR count 205: ok 12848 # ring membership passed 205: ok 12849 # correct SSSR count 205: ok 12850 # ring membership passed 205: ok 12851 # correct SSSR count 205: ok 12852 # ring membership passed 205: ok 12853 # correct ring bond data 205: ok 12854 # correct ring bond data 205: ok 12855 # correct ring bond data 205: ok 12856 # correct ring bond data 205: ok 12857 # correct ring bond data 205: ok 12858 # correct ring bond data 205: ok 12859 # correct ring bond data 205: ok 12860 # correct ring bond data 205: ok 12861 # correct ring bond data 205: ok 12862 # SSSR size matches reference 205: ok 12863 # correct SSSR count 205: ok 12864 # ring membership passed 205: ok 12865 # correct SSSR count 205: ok 12866 # ring membership passed 205: ok 12867 # correct SSSR count 205: ok 12868 # ring membership passed 205: ok 12869 # correct SSSR count 205: ok 12870 # ring membership passed 205: ok 12871 # correct SSSR count 205: ok 12872 # ring membership passed 205: ok 12873 # correct SSSR count 205: ok 12874 # ring membership passed 205: ok 12875 # correct SSSR count 205: ok 12876 # ring membership passed 205: ok 12877 # correct SSSR count 205: ok 12878 # ring membership passed 205: ok 12879 # correct SSSR count 205: ok 12880 # ring membership passed 205: ok 12881 # correct ring bond data 205: ok 12882 # correct ring bond data 205: ok 12883 # correct ring bond data 205: ok 12884 # correct ring bond data 205: ok 12885 # correct ring bond data 205: ok 12886 # correct ring bond data 205: ok 12887 # correct ring bond data 205: ok 12888 # SSSR size matches reference 205: ok 12889 # correct SSSR count 205: ok 12890 # ring membership passed 205: ok 12891 # correct SSSR count 205: ok 12892 # ring membership passed 205: ok 12893 # correct SSSR count 205: ok 12894 # ring membership passed 205: ok 12895 # correct SSSR count 205: ok 12896 # ring membership passed 205: ok 12897 # correct SSSR count 205: ok 12898 # ring membership passed 205: ok 12899 # correct SSSR count 205: ok 12900 # ring membership passed 205: ok 12901 # correct SSSR count 205: ok 12902 # ring membership passed 205: ok 12903 # correct SSSR count 205: ok 12904 # ring membership passed 205: ok 12905 # correct ring bond data 205: ok 12906 # correct ring bond data 205: ok 12907 # correct ring bond data 205: ok 12908 # correct ring bond data 205: ok 12909 # correct ring bond data 205: ok 12910 # correct ring bond data 205: ok 12911 # correct ring bond data 205: ok 12912 # correct ring bond data 205: ok 12913 # correct ring bond data 205: ok 12914 # SSSR size matches reference 205: ok 12915 # correct SSSR count 205: ok 12916 # ring membership passed 205: ok 12917 # correct SSSR count 205: ok 12918 # ring membership passed 205: ok 12919 # correct SSSR count 205: ok 12920 # ring membership passed 205: ok 12921 # correct SSSR count 205: ok 12922 # ring membership passed 205: ok 12923 # correct SSSR count 205: ok 12924 # ring membership passed 205: ok 12925 # correct SSSR count 205: ok 12926 # ring membership passed 205: ok 12927 # correct SSSR count 205: ok 12928 # ring membership passed 205: ok 12929 # correct SSSR count 205: ok 12930 # ring membership passed 205: ok 12931 # correct SSSR count 205: ok 12932 # ring membership passed 205: ok 12933 # correct SSSR count 205: ok 12934 # ring membership passed 205: ok 12935 # correct ring bond data 205: ok 12936 # correct ring bond data 205: ok 12937 # correct ring bond data 205: ok 12938 # correct ring bond data 205: ok 12939 # correct ring bond data 205: ok 12940 # correct ring bond data 205: ok 12941 # correct ring bond data 205: ok 12942 # correct ring bond data 205: ok 12943 # correct ring bond data 205: ok 12944 # correct ring bond data 205: ok 12945 # correct ring bond data 205: ok 12946 # correct ring bond data 205: ok 12947 # SSSR size matches reference 205: ok 12948 # correct SSSR count 205: ok 12949 # ring membership passed 205: ok 12950 # correct SSSR count 205: ok 12951 # ring membership passed 205: ok 12952 # correct SSSR count 205: ok 12953 # ring membership passed 205: ok 12954 # correct SSSR count 205: ok 12955 # ring membership passed 205: ok 12956 # correct SSSR count 205: ok 12957 # ring membership passed 205: ok 12958 # correct SSSR count 205: ok 12959 # ring membership passed 205: ok 12960 # correct SSSR count 205: ok 12961 # ring membership passed 205: ok 12962 # correct SSSR count 205: ok 12963 # ring membership passed 205: ok 12964 # correct SSSR count 205: ok 12965 # ring membership passed 205: ok 12966 # correct SSSR count 205: ok 12967 # ring membership passed 205: ok 12968 # correct SSSR count 205: ok 12969 # ring membership passed 205: ok 12970 # correct SSSR count 205: ok 12971 # ring membership passed 205: ok 12972 # correct SSSR count 205: ok 12973 # ring membership passed 205: ok 12974 # correct ring bond data 205: ok 12975 # correct ring bond data 205: ok 12976 # correct ring bond data 205: ok 12977 # correct ring bond data 205: ok 12978 # correct ring bond data 205: ok 12979 # correct ring bond data 205: ok 12980 # correct ring bond data 205: ok 12981 # correct ring bond data 205: ok 12982 # correct ring bond data 205: ok 12983 # correct ring bond data 205: ok 12984 # correct ring bond data 205: ok 12985 # correct ring bond data 205: ok 12986 # correct ring bond data 205: ok 12987 # correct ring bond data 205: ok 12988 # correct ring bond data 205: ok 12989 # correct ring bond data 205: ok 12990 # correct ring bond data 205: ok 12991 # correct ring bond data 205: ok 12992 # correct ring bond data 205: ok 12993 # correct ring bond data 205: ok 12994 # correct ring bond data 205: ok 12995 # correct ring bond data 205: ok 12996 # correct ring bond data 205: ok 12997 # SSSR size matches reference 205: ok 12998 # correct SSSR count 205: ok 12999 # ring membership passed 205: ok 13000 # correct SSSR count 205: ok 13001 # ring membership passed 205: ok 13002 # correct SSSR count 205: ok 13003 # ring membership passed 205: ok 13004 # correct SSSR count 205: ok 13005 # ring membership passed 205: ok 13006 # correct SSSR count 205: ok 13007 # ring membership passed 205: ok 13008 # correct SSSR count 205: ok 13009 # ring membership passed 205: ok 13010 # correct SSSR count 205: ok 13011 # ring membership passed 205: ok 13012 # correct SSSR count 205: ok 13013 # ring membership passed 205: ok 13014 # correct SSSR count 205: ok 13015 # ring membership passed 205: ok 13016 # correct SSSR count 205: ok 13017 # ring membership passed 205: ok 13018 # correct SSSR count 205: ok 13019 # ring membership passed 205: ok 13020 # correct SSSR count 205: ok 13021 # ring membership passed 205: ok 13022 # correct SSSR count 205: ok 13023 # ring membership passed 205: ok 13024 # correct SSSR count 205: ok 13025 # ring membership passed 205: ok 13026 # correct SSSR count 205: ok 13027 # ring membership passed 205: ok 13028 # correct SSSR count 205: ok 13029 # ring membership passed 205: ok 13030 # correct SSSR count 205: ok 13031 # ring membership passed 205: ok 13032 # correct SSSR count 205: ok 13033 # ring membership passed 205: ok 13034 # correct SSSR count 205: ok 13035 # ring membership passed 205: ok 13036 # correct SSSR count 205: ok 13037 # ring membership passed 205: ok 13038 # correct SSSR count 205: ok 13039 # ring membership passed 205: ok 13040 # correct ring bond data 205: ok 13041 # correct ring bond data 205: ok 13042 # correct ring bond data 205: ok 13043 # correct ring bond data 205: ok 13044 # correct ring bond data 205: ok 13045 # correct ring bond data 205: ok 13046 # correct ring bond data 205: ok 13047 # correct ring bond data 205: ok 13048 # correct ring bond data 205: ok 13049 # correct ring bond data 205: ok 13050 # correct ring bond data 205: ok 13051 # correct ring bond data 205: ok 13052 # SSSR size matches reference 205: ok 13053 # correct SSSR count 205: ok 13054 # ring membership passed 205: ok 13055 # correct SSSR count 205: ok 13056 # ring membership passed 205: ok 13057 # correct SSSR count 205: ok 13058 # ring membership passed 205: ok 13059 # correct SSSR count 205: ok 13060 # ring membership passed 205: ok 13061 # correct SSSR count 205: ok 13062 # ring membership passed 205: ok 13063 # correct SSSR count 205: ok 13064 # ring membership passed 205: ok 13065 # correct SSSR count 205: ok 13066 # ring membership passed 205: ok 13067 # correct SSSR count 205: ok 13068 # ring membership passed 205: ok 13069 # correct SSSR count 205: ok 13070 # ring membership passed 205: ok 13071 # correct SSSR count 205: ok 13072 # ring membership passed 205: ok 13073 # correct SSSR count 205: ok 13074 # ring membership passed 205: ok 13075 # correct SSSR count 205: ok 13076 # ring membership passed 205: ok 13077 # correct ring bond data 205: ok 13078 # correct ring bond data 205: ok 13079 # correct ring bond data 205: ok 13080 # correct ring bond data 205: ok 13081 # correct ring bond data 205: ok 13082 # correct ring bond data 205: ok 13083 # correct ring bond data 205: ok 13084 # correct ring bond data 205: ok 13085 # correct ring bond data 205: ok 13086 # correct ring bond data 205: ok 13087 # correct ring bond data 205: ok 13088 # correct ring bond data 205: ok 13089 # correct ring bond data 205: ok 13090 # correct ring bond data 205: ok 13091 # correct ring bond data 205: ok 13092 # correct ring bond data 205: ok 13093 # correct ring bond data 205: ok 13094 # correct ring bond data 205: ok 13095 # correct ring bond data 205: ok 13096 # correct ring bond data 205: ok 13097 # correct ring bond data 205: ok 13098 # correct ring bond data 205: ok 13099 # SSSR size matches reference 205: ok 13100 # correct SSSR count 205: ok 13101 # ring membership passed 205: ok 13102 # correct SSSR count 205: ok 13103 # ring membership passed 205: ok 13104 # correct SSSR count 205: ok 13105 # ring membership passed 205: ok 13106 # correct SSSR count 205: ok 13107 # ring membership passed 205: ok 13108 # correct SSSR count 205: ok 13109 # ring membership passed 205: ok 13110 # correct SSSR count 205: ok 13111 # ring membership passed 205: ok 13112 # correct SSSR count 205: ok 13113 # ring membership passed 205: ok 13114 # correct SSSR count 205: ok 13115 # ring membership passed 205: ok 13116 # correct SSSR count 205: ok 13117 # ring membership passed 205: ok 13118 # correct SSSR count 205: ok 13119 # ring membership passed 205: ok 13120 # correct SSSR count 205: ok 13121 # ring membership passed 205: ok 13122 # correct SSSR count 205: ok 13123 # ring membership passed 205: ok 13124 # correct SSSR count 205: ok 13125 # ring membership passed 205: ok 13126 # correct SSSR count 205: ok 13127 # ring membership passed 205: ok 13128 # correct SSSR count 205: ok 13129 # ring membership passed 205: ok 13130 # correct SSSR count 205: ok 13131 # ring membership passed 205: ok 13132 # correct SSSR count 205: ok 13133 # ring membership passed 205: ok 13134 # correct SSSR count 205: ok 13135 # ring membership passed 205: ok 13136 # correct SSSR count 205: ok 13137 # ring membership passed 205: ok 13138 # correct ring bond data 205: ok 13139 # correct ring bond data 205: ok 13140 # correct ring bond data 205: ok 13141 # correct ring bond data 205: ok 13142 # correct ring bond data 205: ok 13143 # correct ring bond data 205: ok 13144 # correct ring bond data 205: ok 13145 # correct ring bond data 205: ok 13146 # correct ring bond data 205: ok 13147 # correct ring bond data 205: ok 13148 # SSSR size matches reference 205: ok 13149 # correct SSSR count 205: ok 13150 # ring membership passed 205: ok 13151 # correct SSSR count 205: ok 13152 # ring membership passed 205: ok 13153 # correct SSSR count 205: ok 13154 # ring membership passed 205: ok 13155 # correct SSSR count 205: ok 13156 # ring membership passed 205: ok 13157 # correct SSSR count 205: ok 13158 # ring membership passed 205: ok 13159 # correct SSSR count 205: ok 13160 # ring membership passed 205: ok 13161 # correct SSSR count 205: ok 13162 # ring membership passed 205: ok 13163 # correct SSSR count 205: ok 13164 # ring membership passed 205: ok 13165 # correct SSSR count 205: ok 13166 # ring membership passed 205: ok 13167 # correct SSSR count 205: ok 13168 # ring membership passed 205: ok 13169 # correct ring bond data 205: ok 13170 # correct ring bond data 205: ok 13171 # correct ring bond data 205: ok 13172 # correct ring bond data 205: ok 13173 # correct ring bond data 205: ok 13174 # correct ring bond data 205: ok 13175 # correct ring bond data 205: ok 13176 # correct ring bond data 205: ok 13177 # correct ring bond data 205: ok 13178 # correct ring bond data 205: ok 13179 # correct ring bond data 205: ok 13180 # correct ring bond data 205: ok 13181 # correct ring bond data 205: ok 13182 # correct ring bond data 205: ok 13183 # correct ring bond data 205: ok 13184 # correct ring bond data 205: ok 13185 # correct ring bond data 205: ok 13186 # correct ring bond data 205: ok 13187 # correct ring bond data 205: ok 13188 # correct ring bond data 205: ok 13189 # correct ring bond data 205: ok 13190 # correct ring bond data 205: ok 13191 # correct ring bond data 205: ok 13192 # correct ring bond data 205: ok 13193 # correct ring bond data 205: ok 13194 # correct ring bond data 205: ok 13195 # correct ring bond data 205: ok 13196 # correct ring bond data 205: ok 13197 # correct ring bond data 205: ok 13198 # correct ring bond data 205: ok 13199 # correct ring bond data 205: ok 13200 # correct ring bond data 205: ok 13201 # correct ring bond data 205: ok 13202 # correct ring bond data 205: ok 13203 # correct ring bond data 205: ok 13204 # correct ring bond data 205: ok 13205 # correct ring bond data 205: ok 13206 # correct ring bond data 205: ok 13207 # correct ring bond data 205: ok 13208 # correct ring bond data 205: ok 13209 # correct ring bond data 205: ok 13210 # correct ring bond data 205: ok 13211 # correct ring bond data 205: ok 13212 # correct ring bond data 205: ok 13213 # correct ring bond data 205: ok 13214 # correct ring bond data 205: ok 13215 # correct ring bond data 205: ok 13216 # correct ring bond data 205: ok 13217 # correct ring bond data 205: ok 13218 # correct ring bond data 205: ok 13219 # correct ring bond data 205: ok 13220 # correct ring bond data 205: ok 13221 # correct ring bond data 205: ok 13222 # correct ring bond data 205: ok 13223 # correct ring bond data 205: ok 13224 # correct ring bond data 205: ok 13225 # SSSR size matches reference 205: ok 13226 # correct SSSR count 205: ok 13227 # ring membership passed 205: ok 13228 # correct SSSR count 205: ok 13229 # ring membership passed 205: ok 13230 # correct SSSR count 205: ok 13231 # ring membership passed 205: ok 13232 # correct SSSR count 205: ok 13233 # ring membership passed 205: ok 13234 # correct SSSR count 205: ok 13235 # ring membership passed 205: ok 13236 # correct SSSR count 205: ok 13237 # ring membership passed 205: ok 13238 # correct SSSR count 205: ok 13239 # ring membership passed 205: ok 13240 # correct SSSR count 205: ok 13241 # ring membership passed 205: ok 13242 # correct SSSR count 205: ok 13243 # ring membership passed 205: ok 13244 # correct SSSR count 205: ok 13245 # ring membership passed 205: ok 13246 # correct SSSR count 205: ok 13247 # ring membership passed 205: ok 13248 # correct SSSR count 205: ok 13249 # ring membership passed 205: ok 13250 # correct SSSR count 205: ok 13251 # ring membership passed 205: ok 13252 # correct SSSR count 205: ok 13253 # ring membership passed 205: ok 13254 # correct SSSR count 205: ok 13255 # ring membership passed 205: ok 13256 # correct SSSR count 205: ok 13257 # ring membership passed 205: ok 13258 # correct SSSR count 205: ok 13259 # ring membership passed 205: ok 13260 # correct SSSR count 205: ok 13261 # ring membership passed 205: ok 13262 # correct SSSR count 205: ok 13263 # ring membership passed 205: ok 13264 # correct SSSR count 205: ok 13265 # ring membership passed 205: ok 13266 # correct SSSR count 205: ok 13267 # ring membership passed 205: ok 13268 # correct SSSR count 205: ok 13269 # ring membership passed 205: ok 13270 # correct SSSR count 205: ok 13271 # ring membership passed 205: ok 13272 # correct SSSR count 205: ok 13273 # ring membership passed 205: ok 13274 # correct SSSR count 205: ok 13275 # ring membership passed 205: ok 13276 # correct SSSR count 205: ok 13277 # ring membership passed 205: ok 13278 # correct SSSR count 205: ok 13279 # ring membership passed 205: ok 13280 # correct SSSR count 205: ok 13281 # ring membership passed 205: ok 13282 # correct SSSR count 205: ok 13283 # ring membership passed 205: ok 13284 # correct SSSR count 205: ok 13285 # ring membership passed 205: ok 13286 # correct SSSR count 205: ok 13287 # ring membership passed 205: ok 13288 # correct SSSR count 205: ok 13289 # ring membership passed 205: ok 13290 # correct SSSR count 205: ok 13291 # ring membership passed 205: ok 13292 # correct SSSR count 205: ok 13293 # ring membership passed 205: ok 13294 # correct SSSR count 205: ok 13295 # ring membership passed 205: ok 13296 # correct SSSR count 205: ok 13297 # ring membership passed 205: ok 13298 # correct SSSR count 205: ok 13299 # ring membership passed 205: ok 13300 # correct SSSR count 205: ok 13301 # ring membership passed 205: ok 13302 # correct SSSR count 205: ok 13303 # ring membership passed 205: ok 13304 # correct SSSR count 205: ok 13305 # ring membership passed 205: ok 13306 # correct SSSR count 205: ok 13307 # ring membership passed 205: ok 13308 # correct SSSR count 205: ok 13309 # ring membership passed 205: ok 13310 # correct SSSR count 205: ok 13311 # ring membership passed 205: ok 13312 # correct SSSR count 205: ok 13313 # ring membership passed 205: ok 13314 # correct SSSR count 205: ok 13315 # ring membership passed 205: ok 13316 # correct SSSR count 205: ok 13317 # ring membership passed 205: ok 13318 # correct SSSR count 205: ok 13319 # ring membership passed 205: ok 13320 # correct SSSR count 205: ok 13321 # ring membership passed 205: ok 13322 # correct SSSR count 205: ok 13323 # ring membership passed 205: ok 13324 # correct SSSR count 205: ok 13325 # ring membership passed 205: ok 13326 # correct SSSR count 205: ok 13327 # ring membership passed 205: ok 13328 # correct ring bond data 205: ok 13329 # correct ring bond data 205: ok 13330 # correct ring bond data 205: ok 13331 # correct ring bond data 205: ok 13332 # correct ring bond data 205: ok 13333 # correct ring bond data 205: ok 13334 # correct ring bond data 205: ok 13335 # correct ring bond data 205: ok 13336 # correct ring bond data 205: ok 13337 # correct ring bond data 205: ok 13338 # SSSR size matches reference 205: ok 13339 # correct SSSR count 205: ok 13340 # ring membership passed 205: ok 13341 # correct SSSR count 205: ok 13342 # ring membership passed 205: ok 13343 # correct SSSR count 205: ok 13344 # ring membership passed 205: ok 13345 # correct SSSR count 205: ok 13346 # ring membership passed 205: ok 13347 # correct SSSR count 205: ok 13348 # ring membership passed 205: ok 13349 # correct SSSR count 205: ok 13350 # ring membership passed 205: ok 13351 # correct SSSR count 205: ok 13352 # ring membership passed 205: ok 13353 # correct SSSR count 205: ok 13354 # ring membership passed 205: ok 13355 # correct SSSR count 205: ok 13356 # ring membership passed 205: ok 13357 # correct SSSR count 205: ok 13358 # ring membership passed 205: ok 13359 # correct ring bond data 205: ok 13360 # correct ring bond data 205: ok 13361 # correct ring bond data 205: ok 13362 # correct ring bond data 205: ok 13363 # correct ring bond data 205: ok 13364 # correct ring bond data 205: ok 13365 # correct ring bond data 205: ok 13366 # correct ring bond data 205: ok 13367 # correct ring bond data 205: ok 13368 # correct ring bond data 205: ok 13369 # correct ring bond data 205: ok 13370 # correct ring bond data 205: ok 13371 # correct ring bond data 205: ok 13372 # correct ring bond data 205: ok 13373 # correct ring bond data 205: ok 13374 # correct ring bond data 205: ok 13375 # correct ring bond data 205: ok 13376 # correct ring bond data 205: ok 13377 # correct ring bond data 205: ok 13378 # correct ring bond data 205: ok 13379 # correct ring bond data 205: ok 13380 # correct ring bond data 205: ok 13381 # correct ring bond data 205: ok 13382 # correct ring bond data 205: ok 13383 # correct ring bond data 205: ok 13384 # correct ring bond data 205: ok 13385 # correct ring bond data 205: ok 13386 # correct ring bond data 205: ok 13387 # correct ring bond data 205: ok 13388 # correct ring bond data 205: ok 13389 # correct ring bond data 205: ok 13390 # correct ring bond data 205: ok 13391 # correct ring bond data 205: ok 13392 # correct ring bond data 205: ok 13393 # correct ring bond data 205: ok 13394 # correct ring bond data 205: ok 13395 # correct ring bond data 205: ok 13396 # correct ring bond data 205: ok 13397 # correct ring bond data 205: ok 13398 # correct ring bond data 205: ok 13399 # correct ring bond data 205: ok 13400 # correct ring bond data 205: ok 13401 # correct ring bond data 205: ok 13402 # correct ring bond data 205: ok 13403 # SSSR size matches reference 205: ok 13404 # correct SSSR count 205: ok 13405 # ring membership passed 205: ok 13406 # correct SSSR count 205: ok 13407 # ring membership passed 205: ok 13408 # correct SSSR count 205: ok 13409 # ring membership passed 205: ok 13410 # correct SSSR count 205: ok 13411 # ring membership passed 205: ok 13412 # correct SSSR count 205: ok 13413 # ring membership passed 205: ok 13414 # correct SSSR count 205: ok 13415 # ring membership passed 205: ok 13416 # correct SSSR count 205: ok 13417 # ring membership passed 205: ok 13418 # correct SSSR count 205: ok 13419 # ring membership passed 205: ok 13420 # correct SSSR count 205: ok 13421 # ring membership passed 205: ok 13422 # correct SSSR count 205: ok 13423 # ring membership passed 205: ok 13424 # correct SSSR count 205: ok 13425 # ring membership passed 205: ok 13426 # correct SSSR count 205: ok 13427 # ring membership passed 205: ok 13428 # correct SSSR count 205: ok 13429 # ring membership passed 205: ok 13430 # correct SSSR count 205: ok 13431 # ring membership passed 205: ok 13432 # correct SSSR count 205: ok 13433 # ring membership passed 205: ok 13434 # correct SSSR count 205: ok 13435 # ring membership passed 205: ok 13436 # correct SSSR count 205: ok 13437 # ring membership passed 205: ok 13438 # correct SSSR count 205: ok 13439 # ring membership passed 205: ok 13440 # correct SSSR count 205: ok 13441 # ring membership passed 205: ok 13442 # correct SSSR count 205: ok 13443 # ring membership passed 205: ok 13444 # correct SSSR count 205: ok 13445 # ring membership passed 205: ok 13446 # correct SSSR count 205: ok 13447 # ring membership passed 205: ok 13448 # correct SSSR count 205: ok 13449 # ring membership passed 205: ok 13450 # correct SSSR count 205: ok 13451 # ring membership passed 205: ok 13452 # correct SSSR count 205: ok 13453 # ring membership passed 205: ok 13454 # correct SSSR count 205: ok 13455 # ring membership passed 205: ok 13456 # correct SSSR count 205: ok 13457 # ring membership passed 205: ok 13458 # correct SSSR count 205: ok 13459 # ring membership passed 205: ok 13460 # correct SSSR count 205: ok 13461 # ring membership passed 205: ok 13462 # correct SSSR count 205: ok 13463 # ring membership passed 205: ok 13464 # correct SSSR count 205: ok 13465 # ring membership passed 205: ok 13466 # correct SSSR count 205: ok 13467 # ring membership passed 205: ok 13468 # correct SSSR count 205: ok 13469 # ring membership passed 205: ok 13470 # correct SSSR count 205: ok 13471 # ring membership passed 205: ok 13472 # correct SSSR count 205: ok 13473 # ring membership passed 205: ok 13474 # correct SSSR count 205: ok 13475 # ring membership passed 205: ok 13476 # correct SSSR count 205: ok 13477 # ring membership passed 205: ok 13478 # correct SSSR count 205: ok 13479 # ring membership passed 205: ok 13480 # correct SSSR count 205: ok 13481 # ring membership passed 205: ok 13482 # correct SSSR count 205: ok 13483 # ring membership passed 205: ok 13484 # correct SSSR count 205: ok 13485 # ring membership passed 205: ok 13486 # correct ring bond data 205: ok 13487 # correct ring bond data 205: ok 13488 # correct ring bond data 205: ok 13489 # correct ring bond data 205: ok 13490 # correct ring bond data 205: ok 13491 # correct ring bond data 205: ok 13492 # correct ring bond data 205: ok 13493 # correct ring bond data 205: ok 13494 # correct ring bond data 205: ok 13495 # correct ring bond data 205: ok 13496 # correct ring bond data 205: ok 13497 # correct ring bond data 205: ok 13498 # correct ring bond data 205: ok 13499 # correct ring bond data 205: ok 13500 # correct ring bond data 205: ok 13501 # correct ring bond data 205: ok 13502 # correct ring bond data 205: ok 13503 # correct ring bond data 205: ok 13504 # correct ring bond data 205: ok 13505 # correct ring bond data 205: ok 13506 # correct ring bond data 205: ok 13507 # correct ring bond data 205: ok 13508 # correct ring bond data 205: ok 13509 # correct ring bond data 205: ok 13510 # correct ring bond data 205: ok 13511 # correct ring bond data 205: ok 13512 # correct ring bond data 205: ok 13513 # correct ring bond data 205: ok 13514 # correct ring bond data 205: ok 13515 # correct ring bond data 205: ok 13516 # correct ring bond data 205: ok 13517 # correct ring bond data 205: ok 13518 # correct ring bond data 205: ok 13519 # correct ring bond data 205: ok 13520 # correct ring bond data 205: ok 13521 # correct ring bond data 205: ok 13522 # correct ring bond data 205: ok 13523 # correct ring bond data 205: ok 13524 # SSSR size matches reference 205: ok 13525 # correct SSSR count 205: ok 13526 # ring membership passed 205: ok 13527 # correct SSSR count 205: ok 13528 # ring membership passed 205: ok 13529 # correct SSSR count 205: ok 13530 # ring membership passed 205: ok 13531 # correct SSSR count 205: ok 13532 # ring membership passed 205: ok 13533 # correct SSSR count 205: ok 13534 # ring membership passed 205: ok 13535 # correct SSSR count 205: ok 13536 # ring membership passed 205: ok 13537 # correct SSSR count 205: ok 13538 # ring membership passed 205: ok 13539 # correct SSSR count 205: ok 13540 # ring membership passed 205: ok 13541 # correct SSSR count 205: ok 13542 # ring membership passed 205: ok 13543 # correct SSSR count 205: ok 13544 # ring membership passed 205: ok 13545 # correct SSSR count 205: ok 13546 # ring membership passed 205: ok 13547 # correct SSSR count 205: ok 13548 # ring membership passed 205: ok 13549 # correct SSSR count 205: ok 13550 # ring membership passed 205: ok 13551 # correct SSSR count 205: ok 13552 # ring membership passed 205: ok 13553 # correct SSSR count 205: ok 13554 # ring membership passed 205: ok 13555 # correct SSSR count 205: ok 13556 # ring membership passed 205: ok 13557 # correct SSSR count 205: ok 13558 # ring membership passed 205: ok 13559 # correct SSSR count 205: ok 13560 # ring membership passed 205: ok 13561 # correct SSSR count 205: ok 13562 # ring membership passed 205: ok 13563 # correct SSSR count 205: ok 13564 # ring membership passed 205: ok 13565 # correct SSSR count 205: ok 13566 # ring membership passed 205: ok 13567 # correct SSSR count 205: ok 13568 # ring membership passed 205: ok 13569 # correct SSSR count 205: ok 13570 # ring membership passed 205: ok 13571 # correct SSSR count 205: ok 13572 # ring membership passed 205: ok 13573 # correct SSSR count 205: ok 13574 # ring membership passed 205: ok 13575 # correct SSSR count 205: ok 13576 # ring membership passed 205: ok 13577 # correct SSSR count 205: ok 13578 # ring membership passed 205: ok 13579 # correct SSSR count 205: ok 13580 # ring membership passed 205: ok 13581 # correct SSSR count 205: ok 13582 # ring membership passed 205: ok 13583 # correct SSSR count 205: ok 13584 # ring membership passed 205: ok 13585 # correct SSSR count 205: ok 13586 # ring membership passed 205: ok 13587 # correct SSSR count 205: ok 13588 # ring membership passed 205: ok 13589 # correct SSSR count 205: ok 13590 # ring membership passed 205: ok 13591 # correct SSSR count 205: ok 13592 # ring membership passed 205: ok 13593 # correct SSSR count 205: ok 13594 # ring membership passed 205: ok 13595 # correct SSSR count 205: ok 13596 # ring membership passed 205: ok 13597 # correct ring bond data 205: ok 13598 # correct ring bond data 205: ok 13599 # correct ring bond data 205: ok 13600 # correct ring bond data 205: ok 13601 # correct ring bond data 205: ok 13602 # correct ring bond data 205: ok 13603 # correct ring bond data 205: ok 13604 # correct ring bond data 205: ok 13605 # correct ring bond data 205: ok 13606 # correct ring bond data 205: ok 13607 # correct ring bond data 205: ok 13608 # correct ring bond data 205: ok 13609 # correct ring bond data 205: ok 13610 # correct ring bond data 205: ok 13611 # correct ring bond data 205: ok 13612 # correct ring bond data 205: ok 13613 # correct ring bond data 205: ok 13614 # correct ring bond data 205: ok 13615 # correct ring bond data 205: ok 13616 # correct ring bond data 205: ok 13617 # correct ring bond data 205: ok 13618 # correct ring bond data 205: ok 13619 # correct ring bond data 205: ok 13620 # correct ring bond data 205: ok 13621 # correct ring bond data 205: ok 13622 # correct ring bond data 205: ok 13623 # correct ring bond data 205: ok 13624 # correct ring bond data 205: ok 13625 # correct ring bond data 205: ok 13626 # correct ring bond data 205: ok 13627 # correct ring bond data 205: ok 13628 # correct ring bond data 205: ok 13629 # correct ring bond data 205: ok 13630 # correct ring bond data 205: ok 13631 # correct ring bond data 205: ok 13632 # correct ring bond data 205: ok 13633 # correct ring bond data 205: ok 13634 # correct ring bond data 205: ok 13635 # correct ring bond data 205: ok 13636 # correct ring bond data 205: ok 13637 # correct ring bond data 205: ok 13638 # correct ring bond data 205: ok 13639 # correct ring bond data 205: ok 13640 # correct ring bond data 205: ok 13641 # SSSR size matches reference 205: ok 13642 # correct SSSR count 205: ok 13643 # ring membership passed 205: ok 13644 # correct SSSR count 205: ok 13645 # ring membership passed 205: ok 13646 # correct SSSR count 205: ok 13647 # ring membership passed 205: ok 13648 # correct SSSR count 205: ok 13649 # ring membership passed 205: ok 13650 # correct SSSR count 205: ok 13651 # ring membership passed 205: ok 13652 # correct SSSR count 205: ok 13653 # ring membership passed 205: ok 13654 # correct SSSR count 205: ok 13655 # ring membership passed 205: ok 13656 # correct SSSR count 205: ok 13657 # ring membership passed 205: ok 13658 # correct SSSR count 205: ok 13659 # ring membership passed 205: ok 13660 # correct SSSR count 205: ok 13661 # ring membership passed 205: ok 13662 # correct SSSR count 205: ok 13663 # ring membership passed 205: ok 13664 # correct SSSR count 205: ok 13665 # ring membership passed 205: ok 13666 # correct SSSR count 205: ok 13667 # ring membership passed 205: ok 13668 # correct SSSR count 205: ok 13669 # ring membership passed 205: ok 13670 # correct SSSR count 205: ok 13671 # ring membership passed 205: ok 13672 # correct SSSR count 205: ok 13673 # ring membership passed 205: ok 13674 # correct SSSR count 205: ok 13675 # ring membership passed 205: ok 13676 # correct SSSR count 205: ok 13677 # ring membership passed 205: ok 13678 # correct SSSR count 205: ok 13679 # ring membership passed 205: ok 13680 # correct SSSR count 205: ok 13681 # ring membership passed 205: ok 13682 # correct SSSR count 205: ok 13683 # ring membership passed 205: ok 13684 # correct SSSR count 205: ok 13685 # ring membership passed 205: ok 13686 # correct SSSR count 205: ok 13687 # ring membership passed 205: ok 13688 # correct SSSR count 205: ok 13689 # ring membership passed 205: ok 13690 # correct SSSR count 205: ok 13691 # ring membership passed 205: ok 13692 # correct SSSR count 205: ok 13693 # ring membership passed 205: ok 13694 # correct SSSR count 205: ok 13695 # ring membership passed 205: ok 13696 # correct SSSR count 205: ok 13697 # ring membership passed 205: ok 13698 # correct SSSR count 205: ok 13699 # ring membership passed 205: ok 13700 # correct SSSR count 205: ok 13701 # ring membership passed 205: ok 13702 # correct SSSR count 205: ok 13703 # ring membership passed 205: ok 13704 # correct SSSR count 205: ok 13705 # ring membership passed 205: ok 13706 # correct SSSR count 205: ok 13707 # ring membership passed 205: ok 13708 # correct SSSR count 205: ok 13709 # ring membership passed 205: ok 13710 # correct SSSR count 205: ok 13711 # ring membership passed 205: ok 13712 # correct SSSR count 205: ok 13713 # ring membership passed 205: ok 13714 # correct SSSR count 205: ok 13715 # ring membership passed 205: ok 13716 # correct SSSR count 205: ok 13717 # ring membership passed 205: ok 13718 # correct SSSR count 205: ok 13719 # ring membership passed 205: ok 13720 # correct SSSR count 205: ok 13721 # ring membership passed 205: ok 13722 # correct ring bond data 205: ok 13723 # correct ring bond data 205: ok 13724 # correct ring bond data 205: ok 13725 # correct ring bond data 205: ok 13726 # correct ring bond data 205: ok 13727 # correct ring bond data 205: ok 13728 # correct ring bond data 205: ok 13729 # SSSR size matches reference 205: ok 13730 # correct SSSR count 205: ok 13731 # ring membership passed 205: ok 13732 # correct SSSR count 205: ok 13733 # ring membership passed 205: ok 13734 # correct SSSR count 205: ok 13735 # ring membership passed 205: ok 13736 # correct SSSR count 205: ok 13737 # ring membership passed 205: ok 13738 # correct SSSR count 205: ok 13739 # ring membership passed 205: ok 13740 # correct SSSR count 205: ok 13741 # ring membership passed 205: ok 13742 # correct SSSR count 205: ok 13743 # ring membership passed 205: ok 13744 # correct SSSR count 205: ok 13745 # ring membership passed 205: ok 13746 # correct ring bond data 205: ok 13747 # correct ring bond data 205: ok 13748 # correct ring bond data 205: ok 13749 # correct ring bond data 205: ok 13750 # correct ring bond data 205: ok 13751 # correct ring bond data 205: ok 13752 # correct ring bond data 205: ok 13753 # correct ring bond data 205: ok 13754 # correct ring bond data 205: ok 13755 # correct ring bond data 205: ok 13756 # correct ring bond data 205: ok 13757 # correct ring bond data 205: ok 13758 # correct ring bond data 205: ok 13759 # correct ring bond data 205: ok 13760 # correct ring bond data 205: ok 13761 # correct ring bond data 205: ok 13762 # correct ring bond data 205: ok 13763 # SSSR size matches reference 205: ok 13764 # correct SSSR count 205: ok 13765 # ring membership passed 205: ok 13766 # correct SSSR count 205: ok 13767 # ring membership passed 205: ok 13768 # correct SSSR count 205: ok 13769 # ring membership passed 205: ok 13770 # correct SSSR count 205: ok 13771 # ring membership passed 205: ok 13772 # correct SSSR count 205: ok 13773 # ring membership passed 205: ok 13774 # correct SSSR count 205: ok 13775 # ring membership passed 205: ok 13776 # correct SSSR count 205: ok 13777 # ring membership passed 205: ok 13778 # correct SSSR count 205: ok 13779 # ring membership passed 205: ok 13780 # correct SSSR count 205: ok 13781 # ring membership passed 205: ok 13782 # correct SSSR count 205: ok 13783 # ring membership passed 205: ok 13784 # correct SSSR count 205: ok 13785 # ring membership passed 205: ok 13786 # correct SSSR count 205: ok 13787 # ring membership passed 205: ok 13788 # correct SSSR count 205: ok 13789 # ring membership passed 205: ok 13790 # correct SSSR count 205: ok 13791 # ring membership passed 205: ok 13792 # correct SSSR count 205: ok 13793 # ring membership passed 205: ok 13794 # correct SSSR count 205: ok 13795 # ring membership passed 205: ok 13796 # correct ring bond data 205: ok 13797 # correct ring bond data 205: ok 13798 # correct ring bond data 205: ok 13799 # correct ring bond data 205: ok 13800 # correct ring bond data 205: ok 13801 # correct ring bond data 205: ok 13802 # correct ring bond data 205: ok 13803 # correct ring bond data 205: ok 13804 # correct ring bond data 205: ok 13805 # correct ring bond data 205: ok 13806 # SSSR size matches reference 205: ok 13807 # correct SSSR count 205: ok 13808 # ring membership passed 205: ok 13809 # correct SSSR count 205: ok 13810 # ring membership passed 205: ok 13811 # correct SSSR count 205: ok 13812 # ring membership passed 205: ok 13813 # correct SSSR count 205: ok 13814 # ring membership passed 205: ok 13815 # correct SSSR count 205: ok 13816 # ring membership passed 205: ok 13817 # correct SSSR count 205: ok 13818 # ring membership passed 205: ok 13819 # correct SSSR count 205: ok 13820 # ring membership passed 205: ok 13821 # correct SSSR count 205: ok 13822 # ring membership passed 205: ok 13823 # correct SSSR count 205: ok 13824 # ring membership passed 205: ok 13825 # correct SSSR count 205: ok 13826 # ring membership passed 205: ok 13827 # correct ring bond data 205: ok 13828 # correct ring bond data 205: ok 13829 # correct ring bond data 205: ok 13830 # correct ring bond data 205: ok 13831 # correct ring bond data 205: ok 13832 # correct ring bond data 205: ok 13833 # correct ring bond data 205: ok 13834 # correct ring bond data 205: ok 13835 # correct ring bond data 205: ok 13836 # correct ring bond data 205: ok 13837 # correct ring bond data 205: ok 13838 # correct ring bond data 205: ok 13839 # correct ring bond data 205: ok 13840 # correct ring bond data 205: ok 13841 # correct ring bond data 205: ok 13842 # correct ring bond data 205: ok 13843 # correct ring bond data 205: ok 13844 # SSSR size matches reference 205: ok 13845 # correct SSSR count 205: ok 13846 # ring membership passed 205: ok 13847 # correct SSSR count 205: ok 13848 # ring membership passed 205: ok 13849 # correct SSSR count 205: ok 13850 # ring membership passed 205: ok 13851 # correct SSSR count 205: ok 13852 # ring membership passed 205: ok 13853 # correct SSSR count 205: ok 13854 # ring membership passed 205: ok 13855 # correct SSSR count 205: ok 13856 # ring membership passed 205: ok 13857 # correct SSSR count 205: ok 13858 # ring membership passed 205: ok 13859 # correct SSSR count 205: ok 13860 # ring membership passed 205: ok 13861 # correct SSSR count 205: ok 13862 # ring membership passed 205: ok 13863 # correct SSSR count 205: ok 13864 # ring membership passed 205: ok 13865 # correct SSSR count 205: ok 13866 # ring membership passed 205: ok 13867 # correct SSSR count 205: ok 13868 # ring membership passed 205: ok 13869 # correct SSSR count 205: ok 13870 # ring membership passed 205: ok 13871 # correct SSSR count 205: ok 13872 # ring membership passed 205: ok 13873 # correct SSSR count 205: ok 13874 # ring membership passed 205: ok 13875 # correct SSSR count 205: ok 13876 # ring membership passed 205: ok 13877 # correct ring bond data 205: ok 13878 # correct ring bond data 205: ok 13879 # correct ring bond data 205: ok 13880 # correct ring bond data 205: ok 13881 # correct ring bond data 205: ok 13882 # correct ring bond data 205: ok 13883 # correct ring bond data 205: ok 13884 # correct ring bond data 205: ok 13885 # correct ring bond data 205: ok 13886 # correct ring bond data 205: ok 13887 # correct ring bond data 205: ok 13888 # correct ring bond data 205: ok 13889 # correct ring bond data 205: ok 13890 # correct ring bond data 205: ok 13891 # correct ring bond data 205: ok 13892 # correct ring bond data 205: ok 13893 # correct ring bond data 205: ok 13894 # correct ring bond data 205: ok 13895 # correct ring bond data 205: ok 13896 # correct ring bond data 205: ok 13897 # correct ring bond data 205: ok 13898 # SSSR size matches reference 205: ok 13899 # correct SSSR count 205: ok 13900 # ring membership passed 205: ok 13901 # correct SSSR count 205: ok 13902 # ring membership passed 205: ok 13903 # correct SSSR count 205: ok 13904 # ring membership passed 205: ok 13905 # correct SSSR count 205: ok 13906 # ring membership passed 205: ok 13907 # correct SSSR count 205: ok 13908 # ring membership passed 205: ok 13909 # correct SSSR count 205: ok 13910 # ring membership passed 205: ok 13911 # correct SSSR count 205: ok 13912 # ring membership passed 205: ok 13913 # correct SSSR count 205: ok 13914 # ring membership passed 205: ok 13915 # correct SSSR count 205: ok 13916 # ring membership passed 205: ok 13917 # correct SSSR count 205: ok 13918 # ring membership passed 205: ok 13919 # correct SSSR count 205: ok 13920 # ring membership passed 205: ok 13921 # correct SSSR count 205: ok 13922 # ring membership passed 205: ok 13923 # correct SSSR count 205: ok 13924 # ring membership passed 205: ok 13925 # correct SSSR count 205: ok 13926 # ring membership passed 205: ok 13927 # correct SSSR count 205: ok 13928 # ring membership passed 205: ok 13929 # correct SSSR count 205: ok 13930 # ring membership passed 205: ok 13931 # correct SSSR count 205: ok 13932 # ring membership passed 205: ok 13933 # correct SSSR count 205: ok 13934 # ring membership passed 205: ok 13935 # correct SSSR count 205: ok 13936 # ring membership passed 205: ok 13937 # correct ring bond data 205: ok 13938 # correct ring bond data 205: ok 13939 # correct ring bond data 205: ok 13940 # correct ring bond data 205: ok 13941 # correct ring bond data 205: ok 13942 # correct ring bond data 205: ok 13943 # correct ring bond data 205: ok 13944 # correct ring bond data 205: ok 13945 # correct ring bond data 205: ok 13946 # correct ring bond data 205: ok 13947 # correct ring bond data 205: ok 13948 # correct ring bond data 205: ok 13949 # correct ring bond data 205: ok 13950 # correct ring bond data 205: ok 13951 # correct ring bond data 205: ok 13952 # SSSR size matches reference 205: ok 13953 # correct SSSR count 205: ok 13954 # ring membership passed 205: ok 13955 # correct SSSR count 205: ok 13956 # ring membership passed 205: ok 13957 # correct SSSR count 205: ok 13958 # ring membership passed 205: ok 13959 # correct SSSR count 205: ok 13960 # ring membership passed 205: ok 13961 # correct SSSR count 205: ok 13962 # ring membership passed 205: ok 13963 # correct SSSR count 205: ok 13964 # ring membership passed 205: ok 13965 # correct SSSR count 205: ok 13966 # ring membership passed 205: ok 13967 # correct SSSR count 205: ok 13968 # ring membership passed 205: ok 13969 # correct SSSR count 205: ok 13970 # ring membership passed 205: ok 13971 # correct SSSR count 205: ok 13972 # ring membership passed 205: ok 13973 # correct SSSR count 205: ok 13974 # ring membership passed 205: ok 13975 # correct SSSR count 205: ok 13976 # ring membership passed 205: ok 13977 # correct SSSR count 205: ok 13978 # ring membership passed 205: ok 13979 # correct SSSR count 205: ok 13980 # ring membership passed 205: ok 13981 # correct ring bond data 205: ok 13982 # correct ring bond data 205: ok 13983 # correct ring bond data 205: ok 13984 # correct ring bond data 205: ok 13985 # correct ring bond data 205: ok 13986 # correct ring bond data 205: ok 13987 # correct ring bond data 205: ok 13988 # correct ring bond data 205: ok 13989 # correct ring bond data 205: ok 13990 # correct ring bond data 205: ok 13991 # correct ring bond data 205: ok 13992 # SSSR size matches reference 205: ok 13993 # correct SSSR count 205: ok 13994 # ring membership passed 205: ok 13995 # correct SSSR count 205: ok 13996 # ring membership passed 205: ok 13997 # correct SSSR count 205: ok 13998 # ring membership passed 205: ok 13999 # correct SSSR count 205: ok 14000 # ring membership passed 205: ok 14001 # correct SSSR count 205: ok 14002 # ring membership passed 205: ok 14003 # correct SSSR count 205: ok 14004 # ring membership passed 205: ok 14005 # correct SSSR count 205: ok 14006 # ring membership passed 205: ok 14007 # correct SSSR count 205: ok 14008 # ring membership passed 205: ok 14009 # correct SSSR count 205: ok 14010 # ring membership passed 205: ok 14011 # correct SSSR count 205: ok 14012 # ring membership passed 205: ok 14013 # correct SSSR count 205: ok 14014 # ring membership passed 205: ok 14015 # correct ring bond data 205: ok 14016 # correct ring bond data 205: ok 14017 # correct ring bond data 205: ok 14018 # correct ring bond data 205: ok 14019 # correct ring bond data 205: ok 14020 # correct ring bond data 205: ok 14021 # correct ring bond data 205: ok 14022 # correct ring bond data 205: ok 14023 # correct ring bond data 205: ok 14024 # correct ring bond data 205: ok 14025 # correct ring bond data 205: ok 14026 # correct ring bond data 205: ok 14027 # correct ring bond data 205: ok 14028 # correct ring bond data 205: ok 14029 # correct ring bond data 205: ok 14030 # correct ring bond data 205: ok 14031 # correct ring bond data 205: ok 14032 # correct ring bond data 205: ok 14033 # correct ring bond data 205: ok 14034 # correct ring bond data 205: ok 14035 # correct ring bond data 205: ok 14036 # correct ring bond data 205: ok 14037 # SSSR size matches reference 205: ok 14038 # correct SSSR count 205: ok 14039 # ring membership passed 205: ok 14040 # correct SSSR count 205: ok 14041 # ring membership passed 205: ok 14042 # correct SSSR count 205: ok 14043 # ring membership passed 205: ok 14044 # correct SSSR count 205: ok 14045 # ring membership passed 205: ok 14046 # correct SSSR count 205: ok 14047 # ring membership passed 205: ok 14048 # correct SSSR count 205: ok 14049 # ring membership passed 205: ok 14050 # correct SSSR count 205: ok 14051 # ring membership passed 205: ok 14052 # correct SSSR count 205: ok 14053 # ring membership passed 205: ok 14054 # correct SSSR count 205: ok 14055 # ring membership passed 205: ok 14056 # correct SSSR count 205: ok 14057 # ring membership passed 205: ok 14058 # correct SSSR count 205: ok 14059 # ring membership passed 205: ok 14060 # correct SSSR count 205: ok 14061 # ring membership passed 205: ok 14062 # correct SSSR count 205: ok 14063 # ring membership passed 205: ok 14064 # correct SSSR count 205: ok 14065 # ring membership passed 205: ok 14066 # correct SSSR count 205: ok 14067 # ring membership passed 205: ok 14068 # correct SSSR count 205: ok 14069 # ring membership passed 205: ok 14070 # correct SSSR count 205: ok 14071 # ring membership passed 205: ok 14072 # correct SSSR count 205: ok 14073 # ring membership passed 205: ok 14074 # correct SSSR count 205: ok 14075 # ring membership passed 205: ok 14076 # correct ring bond data 205: ok 14077 # correct ring bond data 205: ok 14078 # correct ring bond data 205: ok 14079 # correct ring bond data 205: ok 14080 # correct ring bond data 205: ok 14081 # correct ring bond data 205: ok 14082 # correct ring bond data 205: ok 14083 # correct ring bond data 205: ok 14084 # correct ring bond data 205: ok 14085 # correct ring bond data 205: ok 14086 # correct ring bond data 205: ok 14087 # correct ring bond data 205: ok 14088 # correct ring bond data 205: ok 14089 # correct ring bond data 205: ok 14090 # correct ring bond data 205: ok 14091 # correct ring bond data 205: ok 14092 # correct ring bond data 205: ok 14093 # correct ring bond data 205: ok 14094 # correct ring bond data 205: ok 14095 # correct ring bond data 205: ok 14096 # correct ring bond data 205: ok 14097 # correct ring bond data 205: ok 14098 # correct ring bond data 205: ok 14099 # correct ring bond data 205: ok 14100 # correct ring bond data 205: ok 14101 # correct ring bond data 205: ok 14102 # correct ring bond data 205: ok 14103 # correct ring bond data 205: ok 14104 # correct ring bond data 205: ok 14105 # correct ring bond data 205: ok 14106 # correct ring bond data 205: ok 14107 # SSSR size matches reference 205: ok 14108 # correct SSSR count 205: ok 14109 # ring membership passed 205: ok 14110 # correct SSSR count 205: ok 14111 # ring membership passed 205: ok 14112 # correct SSSR count 205: ok 14113 # ring membership passed 205: ok 14114 # correct SSSR count 205: ok 14115 # ring membership passed 205: ok 14116 # correct SSSR count 205: ok 14117 # ring membership passed 205: ok 14118 # correct SSSR count 205: ok 14119 # ring membership passed 205: ok 14120 # correct SSSR count 205: ok 14121 # ring membership passed 205: ok 14122 # correct SSSR count 205: ok 14123 # ring membership passed 205: ok 14124 # correct SSSR count 205: ok 14125 # ring membership passed 205: ok 14126 # correct SSSR count 205: ok 14127 # ring membership passed 205: ok 14128 # correct SSSR count 205: ok 14129 # ring membership passed 205: ok 14130 # correct SSSR count 205: ok 14131 # ring membership passed 205: ok 14132 # correct SSSR count 205: ok 14133 # ring membership passed 205: ok 14134 # correct SSSR count 205: ok 14135 # ring membership passed 205: ok 14136 # correct SSSR count 205: ok 14137 # ring membership passed 205: ok 14138 # correct SSSR count 205: ok 14139 # ring membership passed 205: ok 14140 # correct SSSR count 205: ok 14141 # ring membership passed 205: ok 14142 # correct SSSR count 205: ok 14143 # ring membership passed 205: ok 14144 # correct SSSR count 205: ok 14145 # ring membership passed 205: ok 14146 # correct SSSR count 205: ok 14147 # ring membership passed 205: ok 14148 # correct SSSR count 205: ok 14149 # ring membership passed 205: ok 14150 # correct SSSR count 205: ok 14151 # ring membership passed 205: ok 14152 # correct SSSR count 205: ok 14153 # ring membership passed 205: ok 14154 # correct SSSR count 205: ok 14155 # ring membership passed 205: ok 14156 # correct SSSR count 205: ok 14157 # ring membership passed 205: ok 14158 # correct SSSR count 205: ok 14159 # ring membership passed 205: ok 14160 # correct SSSR count 205: ok 14161 # ring membership passed 205: ok 14162 # correct SSSR count 205: ok 14163 # ring membership passed 205: ok 14164 # correct ring bond data 205: ok 14165 # correct ring bond data 205: ok 14166 # correct ring bond data 205: ok 14167 # correct ring bond data 205: ok 14168 # correct ring bond data 205: ok 14169 # correct ring bond data 205: ok 14170 # correct ring bond data 205: ok 14171 # correct ring bond data 205: ok 14172 # correct ring bond data 205: ok 14173 # correct ring bond data 205: ok 14174 # correct ring bond data 205: ok 14175 # correct ring bond data 205: ok 14176 # correct ring bond data 205: ok 14177 # correct ring bond data 205: ok 14178 # correct ring bond data 205: ok 14179 # correct ring bond data 205: ok 14180 # correct ring bond data 205: ok 14181 # correct ring bond data 205: ok 14182 # correct ring bond data 205: ok 14183 # correct ring bond data 205: ok 14184 # correct ring bond data 205: ok 14185 # correct ring bond data 205: ok 14186 # correct ring bond data 205: ok 14187 # SSSR size matches reference 205: ok 14188 # correct SSSR count 205: ok 14189 # ring membership passed 205: ok 14190 # correct SSSR count 205: ok 14191 # ring membership passed 205: ok 14192 # correct SSSR count 205: ok 14193 # ring membership passed 205: ok 14194 # correct SSSR count 205: ok 14195 # ring membership passed 205: ok 14196 # correct SSSR count 205: ok 14197 # ring membership passed 205: ok 14198 # correct SSSR count 205: ok 14199 # ring membership passed 205: ok 14200 # correct SSSR count 205: ok 14201 # ring membership passed 205: ok 14202 # correct SSSR count 205: ok 14203 # ring membership passed 205: ok 14204 # correct SSSR count 205: ok 14205 # ring membership passed 205: ok 14206 # correct SSSR count 205: ok 14207 # ring membership passed 205: ok 14208 # correct SSSR count 205: ok 14209 # ring membership passed 205: ok 14210 # correct SSSR count 205: ok 14211 # ring membership passed 205: ok 14212 # correct SSSR count 205: ok 14213 # ring membership passed 205: ok 14214 # correct SSSR count 205: ok 14215 # ring membership passed 205: ok 14216 # correct SSSR count 205: ok 14217 # ring membership passed 205: ok 14218 # correct SSSR count 205: ok 14219 # ring membership passed 205: ok 14220 # correct SSSR count 205: ok 14221 # ring membership passed 205: ok 14222 # correct SSSR count 205: ok 14223 # ring membership passed 205: ok 14224 # correct SSSR count 205: ok 14225 # ring membership passed 205: ok 14226 # correct SSSR count 205: ok 14227 # ring membership passed 205: ok 14228 # correct SSSR count 205: ok 14229 # ring membership passed 205: ok 14230 # correct SSSR count 205: ok 14231 # ring membership passed 205: ok 14232 # correct ring bond data 205: ok 14233 # correct ring bond data 205: ok 14234 # correct ring bond data 205: ok 14235 # correct ring bond data 205: ok 14236 # correct ring bond data 205: ok 14237 # correct ring bond data 205: ok 14238 # correct ring bond data 205: ok 14239 # correct ring bond data 205: ok 14240 # correct ring bond data 205: ok 14241 # correct ring bond data 205: ok 14242 # correct ring bond data 205: ok 14243 # correct ring bond data 205: ok 14244 # correct ring bond data 205: ok 14245 # correct ring bond data 205: ok 14246 # correct ring bond data 205: ok 14247 # correct ring bond data 205: ok 14248 # SSSR size matches reference 205: ok 14249 # correct SSSR count 205: ok 14250 # ring membership passed 205: ok 14251 # correct SSSR count 205: ok 14252 # ring membership passed 205: ok 14253 # correct SSSR count 205: ok 14254 # ring membership passed 205: ok 14255 # correct SSSR count 205: ok 14256 # ring membership passed 205: ok 14257 # correct SSSR count 205: ok 14258 # ring membership passed 205: ok 14259 # correct SSSR count 205: ok 14260 # ring membership passed 205: ok 14261 # correct SSSR count 205: ok 14262 # ring membership passed 205: ok 14263 # correct SSSR count 205: ok 14264 # ring membership passed 205: ok 14265 # correct SSSR count 205: ok 14266 # ring membership passed 205: ok 14267 # correct SSSR count 205: ok 14268 # ring membership passed 205: ok 14269 # correct SSSR count 205: ok 14270 # ring membership passed 205: ok 14271 # correct SSSR count 205: ok 14272 # ring membership passed 205: ok 14273 # correct SSSR count 205: ok 14274 # ring membership passed 205: ok 14275 # correct SSSR count 205: ok 14276 # ring membership passed 205: ok 14277 # correct SSSR count 205: ok 14278 # ring membership passed 205: ok 14279 # correct ring bond data 205: ok 14280 # correct ring bond data 205: ok 14281 # correct ring bond data 205: ok 14282 # correct ring bond data 205: ok 14283 # correct ring bond data 205: ok 14284 # correct ring bond data 205: ok 14285 # correct ring bond data 205: ok 14286 # correct ring bond data 205: ok 14287 # correct ring bond data 205: ok 14288 # correct ring bond data 205: ok 14289 # correct ring bond data 205: ok 14290 # correct ring bond data 205: ok 14291 # correct ring bond data 205: ok 14292 # correct ring bond data 205: ok 14293 # correct ring bond data 205: ok 14294 # correct ring bond data 205: ok 14295 # correct ring bond data 205: ok 14296 # correct ring bond data 205: ok 14297 # correct ring bond data 205: ok 14298 # correct ring bond data 205: ok 14299 # correct ring bond data 205: ok 14300 # correct ring bond data 205: ok 14301 # correct ring bond data 205: ok 14302 # correct ring bond data 205: ok 14303 # correct ring bond data 205: ok 14304 # correct ring bond data 205: ok 14305 # correct ring bond data 205: ok 14306 # correct ring bond data 205: ok 14307 # correct ring bond data 205: ok 14308 # correct ring bond data 205: ok 14309 # correct ring bond data 205: ok 14310 # correct ring bond data 205: ok 14311 # correct ring bond data 205: ok 14312 # correct ring bond data 205: ok 14313 # correct ring bond data 205: ok 14314 # correct ring bond data 205: ok 14315 # correct ring bond data 205: ok 14316 # correct ring bond data 205: ok 14317 # correct ring bond data 205: ok 14318 # correct ring bond data 205: ok 14319 # correct ring bond data 205: ok 14320 # correct ring bond data 205: ok 14321 # correct ring bond data 205: ok 14322 # correct ring bond data 205: ok 14323 # correct ring bond data 205: ok 14324 # correct ring bond data 205: ok 14325 # correct ring bond data 205: ok 14326 # SSSR size matches reference 205: ok 14327 # correct SSSR count 205: ok 14328 # ring membership passed 205: ok 14329 # correct SSSR count 205: ok 14330 # ring membership passed 205: ok 14331 # correct SSSR count 205: ok 14332 # ring membership passed 205: ok 14333 # correct SSSR count 205: ok 14334 # ring membership passed 205: ok 14335 # correct SSSR count 205: ok 14336 # ring membership passed 205: ok 14337 # correct SSSR count 205: ok 14338 # ring membership passed 205: ok 14339 # correct SSSR count 205: ok 14340 # ring membership passed 205: ok 14341 # correct SSSR count 205: ok 14342 # ring membership passed 205: ok 14343 # correct SSSR count 205: ok 14344 # ring membership passed 205: ok 14345 # correct SSSR count 205: ok 14346 # ring membership passed 205: ok 14347 # correct SSSR count 205: ok 14348 # ring membership passed 205: ok 14349 # correct SSSR count 205: ok 14350 # ring membership passed 205: ok 14351 # correct SSSR count 205: ok 14352 # ring membership passed 205: ok 14353 # correct SSSR count 205: ok 14354 # ring membership passed 205: ok 14355 # correct SSSR count 205: ok 14356 # ring membership passed 205: ok 14357 # correct SSSR count 205: ok 14358 # ring membership passed 205: ok 14359 # correct SSSR count 205: ok 14360 # ring membership passed 205: ok 14361 # correct SSSR count 205: ok 14362 # ring membership passed 205: ok 14363 # correct SSSR count 205: ok 14364 # ring membership passed 205: ok 14365 # correct SSSR count 205: ok 14366 # ring membership passed 205: ok 14367 # correct SSSR count 205: ok 14368 # ring membership passed 205: ok 14369 # correct SSSR count 205: ok 14370 # ring membership passed 205: ok 14371 # correct SSSR count 205: ok 14372 # ring membership passed 205: ok 14373 # correct SSSR count 205: ok 14374 # ring membership passed 205: ok 14375 # correct SSSR count 205: ok 14376 # ring membership passed 205: ok 14377 # correct SSSR count 205: ok 14378 # ring membership passed 205: ok 14379 # correct SSSR count 205: ok 14380 # ring membership passed 205: ok 14381 # correct SSSR count 205: ok 14382 # ring membership passed 205: ok 14383 # correct SSSR count 205: ok 14384 # ring membership passed 205: ok 14385 # correct SSSR count 205: ok 14386 # ring membership passed 205: ok 14387 # correct SSSR count 205: ok 14388 # ring membership passed 205: ok 14389 # correct SSSR count 205: ok 14390 # ring membership passed 205: ok 14391 # correct SSSR count 205: ok 14392 # ring membership passed 205: ok 14393 # correct SSSR count 205: ok 14394 # ring membership passed 205: ok 14395 # correct SSSR count 205: ok 14396 # ring membership passed 205: ok 14397 # correct SSSR count 205: ok 14398 # ring membership passed 205: ok 14399 # correct SSSR count 205: ok 14400 # ring membership passed 205: ok 14401 # correct SSSR count 205: ok 14402 # ring membership passed 205: ok 14403 # correct SSSR count 205: ok 14404 # ring membership passed 205: ok 14405 # correct SSSR count 205: ok 14406 # ring membership passed 205: ok 14407 # correct SSSR count 205: ok 14408 # ring membership passed 205: ok 14409 # correct SSSR count 205: ok 14410 # ring membership passed 205: ok 14411 # correct SSSR count 205: ok 14412 # ring membership passed 205: ok 14413 # correct SSSR count 205: ok 14414 # ring membership passed 205: ok 14415 # correct SSSR count 205: ok 14416 # ring membership passed 205: ok 14417 # correct ring bond data 205: ok 14418 # correct ring bond data 205: ok 14419 # correct ring bond data 205: ok 14420 # correct ring bond data 205: ok 14421 # correct ring bond data 205: ok 14422 # correct ring bond data 205: ok 14423 # correct ring bond data 205: ok 14424 # correct ring bond data 205: ok 14425 # correct ring bond data 205: ok 14426 # correct ring bond data 205: ok 14427 # correct ring bond data 205: ok 14428 # correct ring bond data 205: ok 14429 # correct ring bond data 205: ok 14430 # correct ring bond data 205: ok 14431 # correct ring bond data 205: ok 14432 # correct ring bond data 205: ok 14433 # correct ring bond data 205: ok 14434 # correct ring bond data 205: ok 14435 # correct ring bond data 205: ok 14436 # correct ring bond data 205: ok 14437 # correct ring bond data 205: ok 14438 # correct ring bond data 205: ok 14439 # correct ring bond data 205: ok 14440 # correct ring bond data 205: ok 14441 # correct ring bond data 205: ok 14442 # correct ring bond data 205: ok 14443 # correct ring bond data 205: ok 14444 # correct ring bond data 205: ok 14445 # correct ring bond data 205: ok 14446 # correct ring bond data 205: ok 14447 # correct ring bond data 205: ok 14448 # correct ring bond data 205: ok 14449 # correct ring bond data 205: ok 14450 # correct ring bond data 205: ok 14451 # correct ring bond data 205: ok 14452 # correct ring bond data 205: ok 14453 # correct ring bond data 205: ok 14454 # SSSR size matches reference 205: ok 14455 # correct SSSR count 205: ok 14456 # ring membership passed 205: ok 14457 # correct SSSR count 205: ok 14458 # ring membership passed 205: ok 14459 # correct SSSR count 205: ok 14460 # ring membership passed 205: ok 14461 # correct SSSR count 205: ok 14462 # ring membership passed 205: ok 14463 # correct SSSR count 205: ok 14464 # ring membership passed 205: ok 14465 # correct SSSR count 205: ok 14466 # ring membership passed 205: ok 14467 # correct SSSR count 205: ok 14468 # ring membership passed 205: ok 14469 # correct SSSR count 205: ok 14470 # ring membership passed 205: ok 14471 # correct SSSR count 205: ok 14472 # ring membership passed 205: ok 14473 # correct SSSR count 205: ok 14474 # ring membership passed 205: ok 14475 # correct SSSR count 205: ok 14476 # ring membership passed 205: ok 14477 # correct SSSR count 205: ok 14478 # ring membership passed 205: ok 14479 # correct SSSR count 205: ok 14480 # ring membership passed 205: ok 14481 # correct SSSR count 205: ok 14482 # ring membership passed 205: ok 14483 # correct SSSR count 205: ok 14484 # ring membership passed 205: ok 14485 # correct SSSR count 205: ok 14486 # ring membership passed 205: ok 14487 # correct SSSR count 205: ok 14488 # ring membership passed 205: ok 14489 # correct SSSR count 205: ok 14490 # ring membership passed 205: ok 14491 # correct SSSR count 205: ok 14492 # ring membership passed 205: ok 14493 # correct SSSR count 205: ok 14494 # ring membership passed 205: ok 14495 # correct SSSR count 205: ok 14496 # ring membership passed 205: ok 14497 # correct SSSR count 205: ok 14498 # ring membership passed 205: ok 14499 # correct SSSR count 205: ok 14500 # ring membership passed 205: ok 14501 # correct SSSR count 205: ok 14502 # ring membership passed 205: ok 14503 # correct SSSR count 205: ok 14504 # ring membership passed 205: ok 14505 # correct SSSR count 205: ok 14506 # ring membership passed 205: ok 14507 # correct SSSR count 205: ok 14508 # ring membership passed 205: ok 14509 # correct SSSR count 205: ok 14510 # ring membership passed 205: ok 14511 # correct SSSR count 205: ok 14512 # ring membership passed 205: ok 14513 # correct SSSR count 205: ok 14514 # ring membership passed 205: ok 14515 # correct SSSR count 205: ok 14516 # ring membership passed 205: ok 14517 # correct SSSR count 205: ok 14518 # ring membership passed 205: ok 14519 # correct SSSR count 205: ok 14520 # ring membership passed 205: ok 14521 # correct ring bond data 205: ok 14522 # correct ring bond data 205: ok 14523 # correct ring bond data 205: ok 14524 # correct ring bond data 205: ok 14525 # correct ring bond data 205: ok 14526 # correct ring bond data 205: ok 14527 # correct ring bond data 205: ok 14528 # correct ring bond data 205: ok 14529 # correct ring bond data 205: ok 14530 # correct ring bond data 205: ok 14531 # correct ring bond data 205: ok 14532 # correct ring bond data 205: ok 14533 # correct ring bond data 205: ok 14534 # correct ring bond data 205: ok 14535 # correct ring bond data 205: ok 14536 # correct ring bond data 205: ok 14537 # correct ring bond data 205: ok 14538 # correct ring bond data 205: ok 14539 # correct ring bond data 205: ok 14540 # correct ring bond data 205: ok 14541 # correct ring bond data 205: ok 14542 # correct ring bond data 205: ok 14543 # correct ring bond data 205: ok 14544 # correct ring bond data 205: ok 14545 # correct ring bond data 205: ok 14546 # correct ring bond data 205: ok 14547 # SSSR size matches reference 205: ok 14548 # correct SSSR count 205: ok 14549 # ring membership passed 205: ok 14550 # correct SSSR count 205: ok 14551 # ring membership passed 205: ok 14552 # correct SSSR count 205: ok 14553 # ring membership passed 205: ok 14554 # correct SSSR count 205: ok 14555 # ring membership passed 205: ok 14556 # correct SSSR count 205: ok 14557 # ring membership passed 205: ok 14558 # correct SSSR count 205: ok 14559 # ring membership passed 205: ok 14560 # correct SSSR count 205: ok 14561 # ring membership passed 205: ok 14562 # correct SSSR count 205: ok 14563 # ring membership passed 205: ok 14564 # correct SSSR count 205: ok 14565 # ring membership passed 205: ok 14566 # correct SSSR count 205: ok 14567 # ring membership passed 205: ok 14568 # correct SSSR count 205: ok 14569 # ring membership passed 205: ok 14570 # correct SSSR count 205: ok 14571 # ring membership passed 205: ok 14572 # correct SSSR count 205: ok 14573 # ring membership passed 205: ok 14574 # correct SSSR count 205: ok 14575 # ring membership passed 205: ok 14576 # correct SSSR count 205: ok 14577 # ring membership passed 205: ok 14578 # correct SSSR count 205: ok 14579 # ring membership passed 205: ok 14580 # correct SSSR count 205: ok 14581 # ring membership passed 205: ok 14582 # correct SSSR count 205: ok 14583 # ring membership passed 205: ok 14584 # correct SSSR count 205: ok 14585 # ring membership passed 205: ok 14586 # correct SSSR count 205: ok 14587 # ring membership passed 205: ok 14588 # correct SSSR count 205: ok 14589 # ring membership passed 205: ok 14590 # correct SSSR count 205: ok 14591 # ring membership passed 205: ok 14592 # correct SSSR count 205: ok 14593 # ring membership passed 205: ok 14594 # correct SSSR count 205: ok 14595 # ring membership passed 205: ok 14596 # correct SSSR count 205: ok 14597 # ring membership passed 205: ok 14598 # correct SSSR count 205: ok 14599 # ring membership passed 205: ok 14600 # correct ring bond data 205: ok 14601 # correct ring bond data 205: ok 14602 # correct ring bond data 205: ok 14603 # correct ring bond data 205: ok 14604 # correct ring bond data 205: ok 14605 # correct ring bond data 205: ok 14606 # correct ring bond data 205: ok 14607 # correct ring bond data 205: ok 14608 # correct ring bond data 205: ok 14609 # correct ring bond data 205: ok 14610 # correct ring bond data 205: ok 14611 # correct ring bond data 205: ok 14612 # correct ring bond data 205: ok 14613 # correct ring bond data 205: ok 14614 # correct ring bond data 205: ok 14615 # correct ring bond data 205: ok 14616 # correct ring bond data 205: ok 14617 # correct ring bond data 205: ok 14618 # correct ring bond data 205: ok 14619 # correct ring bond data 205: ok 14620 # correct ring bond data 205: ok 14621 # correct ring bond data 205: ok 14622 # correct ring bond data 205: ok 14623 # correct ring bond data 205: ok 14624 # correct ring bond data 205: ok 14625 # correct ring bond data 205: ok 14626 # correct ring bond data 205: ok 14627 # correct ring bond data 205: ok 14628 # correct ring bond data 205: ok 14629 # correct ring bond data 205: ok 14630 # correct ring bond data 205: ok 14631 # correct ring bond data 205: ok 14632 # correct ring bond data 205: ok 14633 # correct ring bond data 205: ok 14634 # correct ring bond data 205: ok 14635 # correct ring bond data 205: ok 14636 # correct ring bond data 205: ok 14637 # correct ring bond data 205: ok 14638 # correct ring bond data 205: ok 14639 # correct ring bond data 205: ok 14640 # correct ring bond data 205: ok 14641 # correct ring bond data 205: ok 14642 # SSSR size matches reference 205: ok 14643 # correct SSSR count 205: ok 14644 # ring membership passed 205: ok 14645 # correct SSSR count 205: ok 14646 # ring membership passed 205: ok 14647 # correct SSSR count 205: ok 14648 # ring membership passed 205: ok 14649 # correct SSSR count 205: ok 14650 # ring membership passed 205: ok 14651 # correct SSSR count 205: ok 14652 # ring membership passed 205: ok 14653 # correct SSSR count 205: ok 14654 # ring membership passed 205: ok 14655 # correct SSSR count 205: ok 14656 # ring membership passed 205: ok 14657 # correct SSSR count 205: ok 14658 # ring membership passed 205: ok 14659 # correct SSSR count 205: ok 14660 # ring membership passed 205: ok 14661 # correct SSSR count 205: ok 14662 # ring membership passed 205: ok 14663 # correct SSSR count 205: ok 14664 # ring membership passed 205: ok 14665 # correct SSSR count 205: ok 14666 # ring membership passed 205: ok 14667 # correct SSSR count 205: ok 14668 # ring membership passed 205: ok 14669 # correct SSSR count 205: ok 14670 # ring membership passed 205: ok 14671 # correct SSSR count 205: ok 14672 # ring membership passed 205: ok 14673 # correct SSSR count 205: ok 14674 # ring membership passed 205: ok 14675 # correct SSSR count 205: ok 14676 # ring membership passed 205: ok 14677 # correct SSSR count 205: ok 14678 # ring membership passed 205: ok 14679 # correct SSSR count 205: ok 14680 # ring membership passed 205: ok 14681 # correct SSSR count 205: ok 14682 # ring membership passed 205: ok 14683 # correct SSSR count 205: ok 14684 # ring membership passed 205: ok 14685 # correct SSSR count 205: ok 14686 # ring membership passed 205: ok 14687 # correct SSSR count 205: ok 14688 # ring membership passed 205: ok 14689 # correct SSSR count 205: ok 14690 # ring membership passed 205: ok 14691 # correct SSSR count 205: ok 14692 # ring membership passed 205: ok 14693 # correct SSSR count 205: ok 14694 # ring membership passed 205: ok 14695 # correct SSSR count 205: ok 14696 # ring membership passed 205: ok 14697 # correct SSSR count 205: ok 14698 # ring membership passed 205: ok 14699 # correct SSSR count 205: ok 14700 # ring membership passed 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydr_iqp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yds_iqs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydt_iqb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yfw_4aa.sdf 185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) 185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) 185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) 185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) 185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) 185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) 185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 30 # gradients 185: ok 31 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) 185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) 185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) 185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) 185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) 185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) 185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) 185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) 185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) 185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) 185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) 185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) 185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) 185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) 185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) 185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) 185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, 0.372, 0.172) ( 0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) 177: torsion ( -0.134, 0.076, 0.077) ( -0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, -11.087, 13.768) (-15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 12 (175.179, -201.805, 127.701) (175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, -204.493, 105.488) (167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, 0.081, 0.023) ( 0.425, 0.086, 0.030) ( 0.36, 0.04, 0.02) 177: torsion ( 0.059, -0.086, -0.075) ( 0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, 2.694, 22.265) ( 6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 13 (201.756, -127.758, -175.256) (201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, -105.528, -167.895) (204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, -0.037, -0.434) ( -0.086, -0.030, -0.425) ( 0.05, 0.03, 0.38) 177: torsion ( 0.081, 0.072, -0.062) ( 0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, -22.266, -6.865) ( -2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 14 (-79.182, 45.542, -280.461) (-79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, 61.024, -269.822) (-65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, 0.087, 0.372) ( -0.180, 0.092, 0.379) ( 0.16, 0.05, 0.27) 177: torsion ( -0.079, -0.134, 0.076) ( -0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, -15.435, -11.087) (-13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 15 (201.756, -127.758, 175.179) (201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, -105.528, 167.839) (204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, -0.037, 0.417) ( -0.086, -0.030, 0.425) ( 0.05, 0.03, 0.36) 177: torsion ( 0.081, 0.072, 0.059) ( 0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 16 (-252.054, 153.584, -0.039) (-252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (-231.402, 164.441, -0.027) (-231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( -0.078, 0.245, -0.010) ( -0.070, 0.248, 0.000) ( 0.06, 0.08, 0.01) 177: torsion ( 0.027, 0.087, -0.001) ( 0.028, 0.091, -0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) 185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) 185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) 185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) 185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) 185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) 185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) 185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) 185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) 185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) 185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) 185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) 185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) 185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) 185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) 185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) 185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) 185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) 185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) 185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) 185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) 185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) 185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) 185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) 185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) 185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) 185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) 185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) 185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) 185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 205: ok 14701 # correct SSSR count 205: ok 14702 # ring membership passed 205: ok 14703 # correct SSSR count 205: ok 14704 # ring membership passed 205: ok 14705 # correct SSSR count 205: ok 14706 # ring membership passed 205: ok 14707 # correct SSSR count 205: ok 14708 # ring membership passed 205: ok 14709 # correct SSSR count 205: ok 14710 # ring membership passed 205: ok 14711 # correct SSSR count 205: ok 14712 # ring membership passed 205: ok 14713 # correct SSSR count 205: ok 14714 # ring membership passed 205: ok 14715 # correct SSSR count 205: ok 14716 # ring membership passed 205: ok 14717 # correct SSSR count 205: ok 14718 # ring membership passed 205: ok 14719 # correct SSSR count 205: ok 14720 # ring membership passed 205: ok 14721 # correct SSSR count 205: ok 14722 # ring membership passed 205: ok 14723 # correct SSSR count 205: ok 14724 # ring membership passed 205: ok 14725 # correct ring bond data 205: ok 14726 # correct ring bond data 205: ok 14727 # correct ring bond data 205: ok 14728 # correct ring bond data 205: ok 14729 # correct ring bond data 205: ok 14730 # correct ring bond data 205: ok 14731 # correct ring bond data 205: ok 14732 # correct ring bond data 205: ok 14733 # correct ring bond data 205: ok 14734 # correct ring bond data 205: ok 14735 # correct ring bond data 205: ok 14736 # correct ring bond data 205: ok 14737 # correct ring bond data 205: ok 14738 # correct ring bond data 205: ok 14739 # correct ring bond data 205: ok 14740 # SSSR size matches reference 205: ok 14741 # correct SSSR count 205: ok 14742 # ring membership passed 205: ok 14743 # correct SSSR count 205: ok 14744 # ring membership passed 205: ok 14745 # correct SSSR count 205: ok 14746 # ring membership passed 205: ok 14747 # correct SSSR count 205: ok 14748 # ring membership passed 205: ok 14749 # correct SSSR count 205: ok 14750 # ring membership passed 205: ok 14751 # correct SSSR count 205: ok 14752 # ring membership passed 205: ok 14753 # correct SSSR count 205: ok 14754 # ring membership passed 205: ok 14755 # correct SSSR count 205: ok 14756 # ring membership passed 205: ok 14757 # correct SSSR count 205: ok 14758 # ring membership passed 205: ok 14759 # correct SSSR count 205: ok 14760 # ring membership passed 205: ok 14761 # correct SSSR count 205: ok 14762 # ring membership passed 205: ok 14763 # correct SSSR count 205: ok 14764 # ring membership passed 205: ok 14765 # correct SSSR count 205: ok 14766 # ring membership passed 205: ok 14767 # correct SSSR count 205: ok 14768 # ring membership passed 205: ok 14769 # correct ring bond data 205: ok 14770 # correct ring bond data 205: ok 14771 # correct ring bond data 205: ok 14772 # correct ring bond data 205: ok 14773 # correct ring bond data 205: ok 14774 # correct ring bond data 205: ok 14775 # correct ring bond data 205: ok 14776 # correct ring bond data 205: ok 14777 # correct ring bond data 205: ok 14778 # correct ring bond data 205: ok 14779 # correct ring bond data 205: ok 14780 # SSSR size matches reference 205: ok 14781 # correct SSSR count 205: ok 14782 # ring membership passed 205: ok 14783 # correct SSSR count 205: ok 14784 # ring membership passed 205: ok 14785 # correct SSSR count 205: ok 14786 # ring membership passed 205: ok 14787 # correct SSSR count 205: ok 14788 # ring membership passed 205: ok 14789 # correct SSSR count 205: ok 14790 # ring membership passed 205: ok 14791 # correct SSSR count 205: ok 14792 # ring membership passed 205: ok 14793 # correct SSSR count 205: ok 14794 # ring membership passed 205: ok 14795 # correct SSSR count 205: ok 14796 # ring membership passed 205: ok 14797 # correct SSSR count 205: ok 14798 # ring membership passed 205: ok 14799 # correct SSSR count 205: ok 14800 # ring membership passed 205: ok 14801 # correct SSSR count 205: ok 14802 # ring membership passed 205: ok 14803 # correct SSSR count 205: ok 14804 # ring membership passed 205: ok 14805 # correct ring bond data 205: ok 14806 # correct ring bond data 205: ok 14807 # correct ring bond data 205: ok 14808 # correct ring bond data 205: ok 14809 # correct ring bond data 205: ok 14810 # correct ring bond data 205: ok 14811 # correct ring bond data 205: ok 14812 # correct ring bond data 205: ok 14813 # SSSR size matches reference 205: ok 14814 # correct SSSR count 205: ok 14815 # ring membership passed 205: ok 14816 # correct SSSR count 205: ok 14817 # ring membership passed 205: ok 14818 # correct SSSR count 205: ok 14819 # ring membership passed 205: ok 14820 # correct SSSR count 205: ok 14821 # ring membership passed 205: ok 14822 # correct SSSR count 205: ok 14823 # ring membership passed 205: ok 14824 # correct SSSR count 205: ok 14825 # ring membership passed 205: ok 14826 # correct SSSR count 205: ok 14827 # ring membership passed 205: ok 14828 # correct SSSR count 205: ok 14829 # ring membership passed 205: ok 14830 # correct SSSR count 205: ok 14831 # ring membership passed 205: ok 14832 # correct SSSR count 205: ok 14833 # ring membership passed 205: ok 14834 # correct ring bond data 205: ok 14835 # correct ring bond data 205: ok 14836 # correct ring bond data 205: ok 14837 # correct ring bond data 205: ok 14838 # correct ring bond data 205: ok 14839 # correct ring bond data 205: ok 14840 # correct ring bond data 205: ok 14841 # correct ring bond data 205: ok 14842 # correct ring bond data 205: ok 14843 # correct ring bond data 205: ok 14844 # correct ring bond data 205: ok 14845 # correct ring bond data 205: ok 14846 # correct ring bond data 205: ok 14847 # correct ring bond data 205: ok 14848 # correct ring bond data 205: ok 14849 # SSSR size matches reference 205: ok 14850 # correct SSSR count 205: ok 14851 # ring membership passed 205: ok 14852 # correct SSSR count 205: ok 14853 # ring membership passed 205: ok 14854 # correct SSSR count 205: ok 14855 # ring membership passed 205: ok 14856 # correct SSSR count 205: ok 14857 # ring membership passed 205: ok 14858 # correct SSSR count 205: ok 14859 # ring membership passed 205: ok 14860 # correct SSSR count 205: ok 14861 # ring membership passed 205: ok 14862 # correct SSSR count 205: ok 14863 # ring membership passed 205: ok 14864 # correct SSSR count 205: ok 14865 # ring membership passed 205: ok 14866 # correct SSSR count 205: ok 14867 # ring membership passed 205: ok 14868 # correct SSSR count 205: ok 14869 # ring membership passed 205: ok 14870 # correct SSSR count 205: ok 14871 # ring membership passed 205: ok 14872 # correct SSSR count 205: ok 14873 # ring membership passed 205: ok 14874 # correct SSSR count 205: ok 14875 # ring membership passed 205: ok 14876 # correct SSSR count 205: ok 14877 # ring membership passed 205: ok 14878 # correct SSSR count 205: ok 14879 # ring membership passed 205: ok 14880 # correct SSSR count 205: ok 14881 # ring membership passed 205: ok 14882 # correct ring bond data 205: ok 14883 # correct ring bond data 205: ok 14884 # correct ring bond data 205: ok 14885 # correct ring bond data 205: ok 14886 # correct ring bond data 205: ok 14887 # correct ring bond data 205: ok 14888 # correct ring bond data 205: ok 14889 # correct ring bond data 205: ok 14890 # correct ring bond data 205: ok 14891 # correct ring bond data 205: ok 14892 # correct ring bond data 205: ok 14893 # SSSR size matches reference 205: ok 14894 # correct SSSR count 205: ok 14895 # ring membership passed 205: ok 14896 # correct SSSR count 205: ok 14897 # ring membership passed 205: ok 14898 # correct SSSR count 205: ok 14899 # ring membership passed 205: ok 14900 # correct SSSR count 205: ok 14901 # ring membership passed 205: ok 14902 # correct SSSR count 205: ok 14903 # ring membership passed 205: ok 14904 # correct SSSR count 205: ok 14905 # ring membership passed 205: ok 14906 # correct SSSR count 205: ok 14907 # ring membership passed 205: ok 14908 # correct SSSR count 205: ok 14909 # ring membership passed 205: ok 14910 # correct SSSR count 205: ok 14911 # ring membership passed 205: ok 14912 # correct SSSR count 205: ok 14913 # ring membership passed 205: ok 14914 # correct SSSR count 205: ok 14915 # ring membership passed 205: ok 14916 # correct SSSR count 205: ok 14917 # ring membership passed 205: ok 14918 # correct SSSR count 205: ok 14919 # ring membership passed 205: ok 14920 # correct ring bond data 205: ok 14921 # correct ring bond data 205: ok 14922 # correct ring bond data 205: ok 14923 # correct ring bond data 205: ok 14924 # correct ring bond data 205: ok 14925 # correct ring bond data 205: ok 14926 # SSSR size matches reference 205: ok 14927 # correct SSSR count 205: ok 14928 # ring membership passed 205: ok 14929 # correct SSSR count 205: ok 14930 # ring membership passed 205: ok 14931 # correct SSSR count 205: ok 14932 # ring membership passed 205: ok 14933 # correct SSSR count 205: ok 14934 # ring membership passed 205: ok 14935 # correct SSSR count 205: ok 14936 # ring membership passed 205: ok 14937 # correct SSSR count 205: ok 14938 # ring membership passed 205: ok 14939 # correct SSSR count 205: ok 14940 # ring membership passed 205: ok 14941 # correct SSSR count 205: ok 14942 # ring membership passed 205: ok 14943 # correct ring bond data 205: ok 14944 # correct ring bond data 205: ok 14945 # correct ring bond data 205: ok 14946 # correct ring bond data 205: ok 14947 # correct ring bond data 205: ok 14948 # correct ring bond data 205: ok 14949 # correct ring bond data 205: ok 14950 # correct ring bond data 185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) 185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) 185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) 185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) 185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) 185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) 185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) 185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) 185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) 185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) 185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) 185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) 185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) 185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) 185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) 185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) 185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) 185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) 185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) 185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) 185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) 185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) 185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) 185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) 185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) 185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) 185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) 205: ok 14951 # correct ring bond data 205: ok 14952 # correct ring bond data 205: ok 14953 # correct ring bond data 205: ok 14954 # correct ring bond data 205: ok 14955 # correct ring bond data 205: ok 14956 # SSSR size matches reference 205: ok 14957 # correct SSSR count 205: ok 14958 # ring membership passed 205: ok 14959 # correct SSSR count 205: ok 14960 # ring membership passed 205: ok 14961 # correct SSSR count 205: ok 14962 # ring membership passed 205: ok 14963 # correct SSSR count 205: ok 14964 # ring membership passed 205: ok 14965 # correct SSSR count 205: ok 14966 # ring membership passed 205: ok 14967 # correct SSSR count 205: ok 14968 # ring membership passed 205: ok 14969 # correct SSSR count 205: ok 14970 # ring membership passed 205: ok 14971 # correct SSSR count 205: ok 14972 # ring membership passed 205: ok 14973 # correct SSSR count 205: ok 14974 # ring membership passed 205: ok 14975 # correct SSSR count 205: ok 14976 # ring membership passed 205: ok 14977 # correct SSSR count 205: ok 14978 # ring membership passed 205: ok 14979 # correct SSSR count 205: ok 14980 # ring membership passed 205: ok 14981 # correct SSSR count 205: ok 14982 # ring membership passed 205: ok 14983 # correct ring bond data 205: ok 14984 # correct ring bond data 205: ok 14985 # correct ring bond data 205: ok 14986 # correct ring bond data 205: ok 14987 # correct ring bond data 205: ok 14988 # correct ring bond data 205: ok 14989 # SSSR size matches reference 205: ok 14990 # correct SSSR count 205: ok 14991 # ring membership passed 205: ok 14992 # correct SSSR count 205: ok 14993 # ring membership passed 205: ok 14994 # correct SSSR count 205: ok 14995 # ring membership passed 205: ok 14996 # correct SSSR count 205: ok 14997 # ring membership passed 205: ok 14998 # correct SSSR count 205: ok 14999 # ring membership passed 205: ok 15000 # correct SSSR count 205: ok 15001 # ring membership passed 205: ok 15002 # correct ring bond data 205: ok 15003 # correct ring bond data 205: ok 15004 # correct ring bond data 205: ok 15005 # correct ring bond data 205: ok 15006 # correct ring bond data 205: ok 15007 # correct ring bond data 205: ok 15008 # SSSR size matches reference 205: ok 15009 # correct SSSR count 205: ok 15010 # ring membership passed 205: ok 15011 # correct SSSR count 205: ok 15012 # ring membership passed 205: ok 15013 # correct SSSR count 205: ok 15014 # ring membership passed 205: ok 15015 # correct SSSR count 205: ok 15016 # ring membership passed 205: ok 15017 # correct SSSR count 205: ok 15018 # ring membership passed 205: ok 15019 # correct SSSR count 205: ok 15020 # ring membership passed 205: ok 15021 # correct ring bond data 205: ok 15022 # correct ring bond data 205: ok 15023 # correct ring bond data 205: ok 15024 # correct ring bond data 205: ok 15025 # correct ring bond data 205: ok 15026 # SSSR size matches reference 205: ok 15027 # correct SSSR count 205: ok 15028 # ring membership passed 205: ok 15029 # correct SSSR count 205: ok 15030 # ring membership passed 205: ok 15031 # correct SSSR count 205: ok 15032 # ring membership passed 205: ok 15033 # correct SSSR count 205: ok 15034 # ring membership passed 205: ok 15035 # correct SSSR count 205: ok 15036 # ring membership passed 205: ok 15037 # correct ring bond data 205: ok 15038 # correct ring bond data 205: ok 15039 # correct ring bond data 205: ok 15040 # correct ring bond data 205: ok 15041 # correct ring bond data 205: ok 15042 # correct ring bond data 205: ok 15043 # correct ring bond data 205: ok 15044 # correct ring bond data 205: ok 15045 # correct ring bond data 205: ok 15046 # correct ring bond data 205: ok 15047 # correct ring bond data 205: ok 15048 # correct ring bond data 205: ok 15049 # correct ring bond data 205: ok 15050 # correct ring bond data 205: ok 15051 # correct ring bond data 205: ok 15052 # correct ring bond data 205: ok 15053 # correct ring bond data 205: ok 15054 # correct ring bond data 205: ok 15055 # correct ring bond data 205: ok 15056 # correct ring bond data 205: ok 15057 # correct ring bond data 205: ok 15058 # SSSR size matches reference 205: ok 15059 # correct SSSR count 205: ok 15060 # ring membership passed 205: ok 15061 # correct SSSR count 205: ok 15062 # ring membership passed 205: ok 15063 # correct SSSR count 205: ok 15064 # ring membership passed 205: ok 15065 # correct SSSR count 205: ok 15066 # ring membership passed 205: ok 15067 # correct SSSR count 205: ok 15068 # ring membership passed 205: ok 15069 # correct SSSR count 205: ok 15070 # ring membership passed 205: ok 15071 # correct SSSR count 205: ok 15072 # ring membership passed 205: ok 15073 # correct SSSR count 205: ok 15074 # ring membership passed 205: ok 15075 # correct SSSR count 205: ok 15076 # ring membership passed 205: ok 15077 # correct SSSR count 205: ok 15078 # ring membership passed 205: ok 15079 # correct SSSR count 205: ok 15080 # ring membership passed 205: ok 15081 # correct SSSR count 205: ok 15082 # ring membership passed 205: ok 15083 # correct SSSR count 205: ok 15084 # ring membership passed 205: ok 15085 # correct SSSR count 205: ok 15086 # ring membership passed 205: ok 15087 # correct SSSR count 205: ok 15088 # ring membership passed 205: ok 15089 # correct SSSR count 205: ok 15090 # ring membership passed 205: ok 15091 # correct SSSR count 205: ok 15092 # ring membership passed 205: ok 15093 # correct SSSR count 205: ok 15094 # ring membership passed 205: ok 15095 # correct ring bond data 205: ok 15096 # correct ring bond data 205: ok 15097 # correct ring bond data 205: ok 15098 # correct ring bond data 205: ok 15099 # correct ring bond data 205: ok 15100 # correct ring bond data 205: ok 15101 # correct ring bond data 205: ok 15102 # correct ring bond data 205: ok 15103 # correct ring bond data 205: ok 15104 # correct ring bond data 205: ok 15105 # correct ring bond data 205: ok 15106 # correct ring bond data 205: ok 15107 # correct ring bond data 205: ok 15108 # correct ring bond data 205: ok 15109 # correct ring bond data 205: ok 15110 # correct ring bond data 205: ok 15111 # correct ring bond data 205: ok 15112 # correct ring bond data 205: ok 15113 # SSSR size matches reference 205: ok 15114 # correct SSSR count 205: ok 15115 # ring membership passed 205: ok 15116 # correct SSSR count 205: ok 15117 # ring membership passed 205: ok 15118 # correct SSSR count 205: ok 15119 # ring membership passed 205: ok 15120 # correct SSSR count 205: ok 15121 # ring membership passed 205: ok 15122 # correct SSSR count 205: ok 15123 # ring membership passed 205: ok 15124 # correct SSSR count 205: ok 15125 # ring membership passed 205: ok 15126 # correct SSSR count 205: ok 15127 # ring membership passed 205: ok 15128 # correct SSSR count 205: ok 15129 # ring membership passed 205: ok 15130 # correct SSSR count 205: ok 15131 # ring membership passed 205: ok 15132 # correct SSSR count 205: ok 15133 # ring membership passed 205: ok 15134 # correct SSSR count 205: ok 15135 # ring membership passed 205: ok 15136 # correct SSSR count 205: ok 15137 # ring membership passed 205: ok 15138 # correct SSSR count 205: ok 15139 # ring membership passed 205: ok 15140 # correct SSSR count 205: ok 15141 # ring membership passed 205: ok 15142 # correct SSSR count 205: ok 15143 # ring membership passed 205: ok 15144 # correct SSSR count 205: ok 15145 # ring membership passed 205: ok 15146 # correct ring bond data 205: ok 15147 # correct ring bond data 205: ok 15148 # correct ring bond data 205: ok 15149 # correct ring bond data 205: ok 15150 # correct ring bond data 205: ok 15151 # correct ring bond data 205: ok 15152 # correct ring bond data 205: ok 15153 # correct ring bond data 205: ok 15154 # correct ring bond data 205: ok 15155 # correct ring bond data 205: ok 15156 # correct ring bond data 205: ok 15157 # correct ring bond data 205: ok 15158 # correct ring bond data 205: ok 15159 # correct ring bond data 205: ok 15160 # correct ring bond data 205: ok 15161 # correct ring bond data 205: ok 15162 # correct ring bond data 205: ok 15163 # correct ring bond data 205: ok 15164 # correct ring bond data 205: ok 15165 # correct ring bond data 205: ok 15166 # correct ring bond data 205: ok 15167 # correct ring bond data 205: ok 15168 # SSSR size matches reference 205: ok 15169 # correct SSSR count 205: ok 15170 # ring membership passed 205: ok 15171 # correct SSSR count 205: ok 15172 # ring membership passed 205: ok 15173 # correct SSSR count 205: ok 15174 # ring membership passed 205: ok 15175 # correct SSSR count 205: ok 15176 # ring membership passed 205: ok 15177 # correct SSSR count 205: ok 15178 # ring membership passed 205: ok 15179 # correct SSSR count 205: ok 15180 # ring membership passed 205: ok 15181 # correct SSSR count 205: ok 15182 # ring membership passed 205: ok 15183 # correct SSSR count 205: ok 15184 # ring membership passed 205: ok 15185 # correct SSSR count 205: ok 15186 # ring membership passed 205: ok 15187 # correct SSSR count 205: ok 15188 # ring membership passed 205: ok 15189 # correct SSSR count 205: ok 15190 # ring membership passed 205: ok 15191 # correct SSSR count 205: ok 15192 # ring membership passed 205: ok 15193 # correct SSSR count 205: ok 15194 # ring membership passed 205: ok 15195 # correct SSSR count 205: ok 15196 # ring membership passed 205: ok 15197 # correct SSSR count 205: ok 15198 # ring membership passed 205: ok 15199 # correct SSSR count 205: ok 15200 # ring membership passed 205: ok 15201 # correct SSSR count 205: ok 15202 # ring membership passed 205: ok 15203 # correct SSSR count 205: ok 15204 # ring membership passed 205: ok 15205 # correct SSSR count 205: ok 15206 # ring membership passed 205: ok 15207 # correct ring bond data 205: ok 15208 # correct ring bond data 205: ok 15209 # correct ring bond data 205: ok 15210 # correct ring bond data 205: ok 15211 # correct ring bond data 205: ok 15212 # correct ring bond data 205: ok 15213 # correct ring bond data 205: ok 15214 # correct ring bond data 205: ok 15215 # correct ring bond data 205: ok 15216 # correct ring bond data 205: ok 15217 # correct ring bond data 205: ok 15218 # correct ring bond data 205: ok 15219 # correct ring bond data 205: ok 15220 # correct ring bond data 205: ok 15221 # correct ring bond data 205: ok 15222 # correct ring bond data 205: ok 15223 # correct ring bond data 205: ok 15224 # correct ring bond data 205: ok 15225 # correct ring bond data 205: ok 15226 # correct ring bond data 205: ok 15227 # correct ring bond data 205: ok 15228 # correct ring bond data 205: ok 15229 # SSSR size matches reference 205: ok 15230 # correct SSSR count 205: ok 15231 # ring membership passed 205: ok 15232 # correct SSSR count 205: ok 15233 # ring membership passed 205: ok 15234 # correct SSSR count 205: ok 15235 # ring membership passed 205: ok 15236 # correct SSSR count 205: ok 15237 # ring membership passed 205: ok 15238 # correct SSSR count 205: ok 15239 # ring membership passed 205: ok 15240 # correct SSSR count 205: ok 15241 # ring membership passed 205: ok 15242 # correct SSSR count 205: ok 15243 # ring membership passed 205: ok 15244 # correct SSSR count 205: ok 15245 # ring membership passed 205: ok 15246 # correct SSSR count 205: ok 15247 # ring membership passed 205: ok 15248 # correct SSSR count 205: ok 15249 # ring membership passed 205: ok 15250 # correct SSSR count 205: ok 15251 # ring membership passed 205: ok 15252 # correct SSSR count 205: ok 15253 # ring membership passed 205: ok 15254 # correct SSSR count 205: ok 15255 # ring membership passed 205: ok 15256 # correct SSSR count 205: ok 15257 # ring membership passed 205: ok 15258 # correct SSSR count 205: ok 15259 # ring membership passed 205: ok 15260 # correct SSSR count 205: ok 15261 # ring membership passed 205: ok 15262 # correct SSSR count 205: ok 15263 # ring membership passed 205: ok 15264 # correct SSSR count 205: ok 15265 # ring membership passed 205: ok 15266 # correct SSSR count 205: ok 15267 # ring membership passed 205: ok 15268 # correct ring bond data 205: ok 15269 # correct ring bond data 205: ok 15270 # correct ring bond data 205: ok 15271 # correct ring bond data 205: ok 15272 # correct ring bond data 205: ok 15273 # correct ring bond data 205: ok 15274 # correct ring bond data 205: ok 15275 # correct ring bond data 205: ok 15276 # correct ring bond data 205: ok 15277 # correct ring bond data 205: ok 15278 # correct ring bond data 205: ok 15279 # correct ring bond data 205: ok 15280 # correct ring bond data 205: ok 15281 # correct ring bond data 205: ok 15282 # correct ring bond data 205: ok 15283 # correct ring bond data 205: ok 15284 # correct ring bond data 205: ok 15285 # correct ring bond data 205: ok 15286 # correct ring bond data 205: ok 15287 # correct ring bond data 205: ok 15288 # correct ring bond data 205: ok 15289 # SSSR size matches reference 205: ok 15290 # correct SSSR count 205: ok 15291 # ring membership passed 205: ok 15292 # correct SSSR count 205: ok 15293 # ring membership passed 205: ok 15294 # correct SSSR count 205: ok 15295 # ring membership passed 205: ok 15296 # correct SSSR count 205: ok 15297 # ring membership passed 205: ok 15298 # correct SSSR count 205: ok 15299 # ring membership passed 205: ok 15300 # correct SSSR count 205: ok 15301 # ring membership passed 205: ok 15302 # correct SSSR count 205: ok 15303 # ring membership passed 205: ok 15304 # correct SSSR count 205: ok 15305 # ring membership passed 205: ok 15306 # correct SSSR count 205: ok 15307 # ring membership passed 205: ok 15308 # correct SSSR count 205: ok 15309 # ring membership passed 205: ok 15310 # correct SSSR count 205: ok 15311 # ring membership passed 205: ok 15312 # correct SSSR count 205: ok 15313 # ring membership passed 205: ok 15314 # correct SSSR count 205: ok 15315 # ring membership passed 205: ok 15316 # correct SSSR count 205: ok 15317 # ring membership passed 205: ok 15318 # correct SSSR count 205: ok 15319 # ring membership passed 205: ok 15320 # correct SSSR count 205: ok 15321 # ring membership passed 205: ok 15322 # correct SSSR count 205: ok 15323 # ring membership passed 205: ok 15324 # correct SSSR count 205: ok 15325 # ring membership passed 205: ok 15326 # correct ring bond data 205: ok 15327 # correct ring bond data 205: ok 15328 # correct ring bond data 205: ok 15329 # correct ring bond data 205: ok 15330 # correct ring bond data 205: ok 15331 # correct ring bond data 205: ok 15332 # correct ring bond data 205: ok 15333 # correct ring bond data 205: ok 15334 # correct ring bond data 205: ok 15335 # correct ring bond data 205: ok 15336 # correct ring bond data 205: ok 15337 # correct ring bond data 205: ok 15338 # correct ring bond data 205: ok 15339 # correct ring bond data 205: ok 15340 # correct ring bond data 205: ok 15341 # correct ring bond data 205: ok 15342 # correct ring bond data 205: ok 15343 # correct ring bond data 205: ok 15344 # SSSR size matches reference 205: ok 15345 # correct SSSR count 205: ok 15346 # ring membership passed 205: ok 15347 # correct SSSR count 205: ok 15348 # ring membership passed 205: ok 15349 # correct SSSR count 205: ok 15350 # ring membership passed 205: ok 15351 # correct SSSR count 205: ok 15352 # ring membership passed 205: ok 15353 # correct SSSR count 205: ok 15354 # ring membership passed 205: ok 15355 # correct SSSR count 205: ok 15356 # ring membership passed 205: ok 15357 # correct SSSR count 205: ok 15358 # ring membership passed 205: ok 15359 # correct SSSR count 205: ok 15360 # ring membership passed 205: ok 15361 # correct SSSR count 205: ok 15362 # ring membership passed 205: ok 15363 # correct SSSR count 205: ok 15364 # ring membership passed 205: ok 15365 # correct SSSR count 205: ok 15366 # ring membership passed 205: ok 15367 # correct SSSR count 205: ok 15368 # ring membership passed 205: ok 15369 # correct SSSR count 205: ok 15370 # ring membership passed 205: ok 15371 # correct SSSR count 205: ok 15372 # ring membership passed 205: ok 15373 # correct SSSR count 205: ok 15374 # ring membership passed 205: ok 15375 # correct SSSR count 205: ok 15376 # ring membership passed 205: ok 15377 # correct ring bond data 205: ok 15378 # correct ring bond data 205: ok 15379 # correct ring bond data 205: ok 15380 # correct ring bond data 205: ok 15381 # correct ring bond data 205: ok 15382 # correct ring bond data 205: ok 15383 # correct ring bond data 205: ok 15384 # correct ring bond data 205: ok 15385 # correct ring bond data 205: ok 15386 # correct ring bond data 205: ok 15387 # correct ring bond data 205: ok 15388 # correct ring bond data 205: ok 15389 # correct ring bond data 205: ok 15390 # correct ring bond data 205: ok 15391 # correct ring bond data 205: ok 15392 # correct ring bond data 205: ok 15393 # SSSR size matches reference 205: ok 15394 # correct SSSR count 205: ok 15395 # ring membership passed 205: ok 15396 # correct SSSR count 205: ok 15397 # ring membership passed 205: ok 15398 # correct SSSR count 205: ok 15399 # ring membership passed 205: ok 15400 # correct SSSR count 205: ok 15401 # ring membership passed 205: ok 15402 # correct SSSR count 205: ok 15403 # ring membership passed 205: ok 15404 # correct SSSR count 205: ok 15405 # ring membership passed 205: ok 15406 # correct SSSR count 205: ok 15407 # ring membership passed 205: ok 15408 # correct SSSR count 205: ok 15409 # ring membership passed 205: ok 15410 # correct SSSR count 205: ok 15411 # ring membership passed 205: ok 15412 # correct SSSR count 205: ok 15413 # ring membership passed 205: ok 15414 # correct SSSR count 205: ok 15415 # ring membership passed 205: ok 15416 # correct SSSR count 205: ok 15417 # ring membership passed 205: ok 15418 # correct SSSR count 205: ok 15419 # ring membership passed 205: ok 15420 # correct SSSR count 205: ok 15421 # ring membership passed 205: ok 15422 # correct SSSR count 205: ok 15423 # ring membership passed 205: ok 15424 # correct ring bond data 205: ok 15425 # correct ring bond data 205: ok 15426 # correct ring bond data 205: ok 15427 # correct ring bond data 205: ok 15428 # correct ring bond data 205: ok 15429 # correct ring bond data 205: ok 15430 # correct ring bond data 205: ok 15431 # correct ring bond data 205: ok 15432 # correct ring bond data 205: ok 15433 # correct ring bond data 205: ok 15434 # correct ring bond data 205: ok 15435 # correct ring bond data 205: ok 15436 # correct ring bond data 205: ok 15437 # correct ring bond data 205: ok 15438 # correct ring bond data 205: ok 15439 # correct ring bond data 205: ok 15440 # correct ring bond data 205: ok 15441 # correct ring bond data 205: ok 15442 # correct ring bond data 205: ok 15443 # SSSR size matches reference 205: ok 15444 # correct SSSR count 205: ok 15445 # ring membership passed 205: ok 15446 # correct SSSR count 205: ok 15447 # ring membership passed 205: ok 15448 # correct SSSR count 205: ok 15449 # ring membership passed 205: ok 15450 # correct SSSR count 205: ok 15451 # ring membership passed 205: ok 15452 # correct SSSR count 205: ok 15453 # ring membership passed 205: ok 15454 # correct SSSR count 205: ok 15455 # ring membership passed 205: ok 15456 # correct SSSR count 205: ok 15457 # ring membership passed 205: ok 15458 # correct SSSR count 205: ok 15459 # ring membership passed 205: ok 15460 # correct SSSR count 205: ok 15461 # ring membership passed 205: ok 15462 # correct SSSR count 205: ok 15463 # ring membership passed 205: ok 15464 # correct SSSR count 205: ok 15465 # ring membership passed 205: ok 15466 # correct SSSR count 205: ok 15467 # ring membership passed 205: ok 15468 # correct SSSR count 205: ok 15469 # ring membership passed 205: ok 15470 # correct SSSR count 205: ok 15471 # ring membership passed 205: ok 15472 # correct SSSR count 205: ok 15473 # ring membership passed 205: ok 15474 # correct SSSR count 205: ok 15475 # ring membership passed 205: ok 15476 # correct SSSR count 205: ok 15477 # ring membership passed 205: ok 15478 # correct ring bond data 205: ok 15479 # correct ring bond data 205: ok 15480 # correct ring bond data 205: ok 15481 # correct ring bond data 205: ok 15482 # correct ring bond data 205: ok 15483 # correct ring bond data 205: ok 15484 # correct ring bond data 205: ok 15485 # correct ring bond data 205: ok 15486 # correct ring bond data 205: ok 15487 # correct ring bond data 205: ok 15488 # correct ring bond data 205: ok 15489 # correct ring bond data 205: ok 15490 # SSSR size matches reference 205: ok 15491 # correct SSSR count 205: ok 15492 # ring membership passed 205: ok 15493 # correct SSSR count 205: ok 15494 # ring membership passed 205: ok 15495 # correct SSSR count 205: ok 15496 # ring membership passed 205: ok 15497 # correct SSSR count 205: ok 15498 # ring membership passed 205: ok 15499 # correct SSSR count 205: ok 15500 # ring membership passed 205: ok 15501 # correct SSSR count 205: ok 15502 # ring membership passed 205: ok 15503 # correct SSSR count 205: ok 15504 # ring membership passed 205: ok 15505 # correct SSSR count 205: ok 15506 # ring membership passed 205: ok 15507 # correct SSSR count 205: ok 15508 # ring membership passed 205: ok 15509 # correct SSSR count 205: ok 15510 # ring membership passed 205: ok 15511 # correct SSSR count 205: ok 15512 # ring membership passed 205: ok 15513 # correct ring bond data 205: ok 15514 # correct ring bond data 205: ok 15515 # correct ring bond data 205: ok 15516 # correct ring bond data 205: ok 15517 # correct ring bond data 205: ok 15518 # correct ring bond data 205: ok 15519 # correct ring bond data 205: ok 15520 # correct ring bond data 205: ok 15521 # correct ring bond data 205: ok 15522 # correct ring bond data 205: ok 15523 # correct ring bond data 205: ok 15524 # correct ring bond data 205: ok 15525 # correct ring bond data 205: ok 15526 # correct ring bond data 205: ok 15527 # correct ring bond data 205: ok 15528 # correct ring bond data 205: ok 15529 # correct ring bond data 205: ok 15530 # correct ring bond data 205: ok 15531 # correct ring bond data 205: ok 15532 # correct ring bond data 205: ok 15533 # correct ring bond data 205: ok 15534 # correct ring bond data 205: ok 15535 # SSSR size matches reference 205: ok 15536 # correct SSSR count 205: ok 15537 # ring membership passed 205: ok 15538 # correct SSSR count 205: ok 15539 # ring membership passed 205: ok 15540 # correct SSSR count 205: ok 15541 # ring membership passed 205: ok 15542 # correct SSSR count 205: ok 15543 # ring membership passed 205: ok 15544 # correct SSSR count 205: ok 15545 # ring membership passed 205: ok 15546 # correct SSSR count 205: ok 15547 # ring membership passed 205: ok 15548 # correct SSSR count 205: ok 15549 # ring membership passed 205: ok 15550 # correct SSSR count 205: ok 15551 # ring membership passed 205: ok 15552 # correct SSSR count 205: ok 15553 # ring membership passed 205: ok 15554 # correct SSSR count 205: ok 15555 # ring membership passed 205: ok 15556 # correct SSSR count 205: ok 15557 # ring membership passed 205: ok 15558 # correct SSSR count 205: ok 15559 # ring membership passed 205: ok 15560 # correct SSSR count 205: ok 15561 # ring membership passed 205: ok 15562 # correct SSSR count 205: ok 15563 # ring membership passed 205: ok 15564 # correct SSSR count 205: ok 15565 # ring membership passed 205: ok 15566 # correct SSSR count 205: ok 15567 # ring membership passed 205: ok 15568 # correct SSSR count 205: ok 15569 # ring membership passed 205: ok 15570 # correct SSSR count 205: ok 15571 # ring membership passed 205: ok 15572 # correct SSSR count 205: ok 15573 # ring membership passed 205: ok 15574 # correct ring bond data 205: ok 15575 # correct ring bond data 205: ok 15576 # correct ring bond data 205: ok 15577 # correct ring bond data 205: ok 15578 # correct ring bond data 205: ok 15579 # correct ring bond data 205: ok 15580 # correct ring bond data 205: ok 15581 # correct ring bond data 205: ok 15582 # correct ring bond data 205: ok 15583 # correct ring bond data 205: ok 15584 # correct ring bond data 205: ok 15585 # correct ring bond data 205: ok 15586 # correct ring bond data 205: ok 15587 # correct ring bond data 205: ok 15588 # correct ring bond data 205: ok 15589 # correct ring bond data 205: ok 15590 # correct ring bond data 205: ok 15591 # correct ring bond data 205: ok 15592 # correct ring bond data 205: ok 15593 # correct ring bond data 205: ok 15594 # SSSR size matches reference 205: ok 15595 # correct SSSR count 205: ok 15596 # ring membership passed 205: ok 15597 # correct SSSR count 205: ok 15598 # ring membership passed 205: ok 15599 # correct SSSR count 205: ok 15600 # ring membership passed 205: ok 15601 # correct SSSR count 205: ok 15602 # ring membership passed 205: ok 15603 # correct SSSR count 205: ok 15604 # ring membership passed 205: ok 15605 # correct SSSR count 205: ok 15606 # ring membership passed 205: ok 15607 # correct SSSR count 205: ok 15608 # ring membership passed 205: ok 15609 # correct SSSR count 205: ok 15610 # ring membership passed 205: ok 15611 # correct SSSR count 205: ok 15612 # ring membership passed 205: ok 15613 # correct SSSR count 205: ok 15614 # ring membership passed 205: ok 15615 # correct SSSR count 205: ok 15616 # ring membership passed 205: ok 15617 # correct SSSR count 205: ok 15618 # ring membership passed 205: ok 15619 # correct SSSR count 205: ok 15620 # ring membership passed 205: ok 15621 # correct SSSR count 205: ok 15622 # ring membership passed 205: ok 15623 # correct SSSR count 205: ok 15624 # ring membership passed 205: ok 15625 # correct SSSR count 205: ok 15626 # ring membership passed 205: ok 15627 # correct SSSR count 205: ok 15628 # ring membership passed 205: ok 15629 # correct SSSR count 205: ok 15630 # ring membership passed 205: ok 15631 # correct SSSR count 205: ok 15632 # ring membership passed 205: ok 15633 # correct ring bond data 205: ok 15634 # correct ring bond data 205: ok 15635 # correct ring bond data 205: ok 15636 # correct ring bond data 205: ok 15637 # correct ring bond data 205: ok 15638 # correct ring bond data 205: ok 15639 # SSSR size matches reference 205: ok 15640 # correct SSSR count 205: ok 15641 # ring membership passed 205: ok 15642 # correct SSSR count 205: ok 15643 # ring membership passed 205: ok 15644 # correct SSSR count 205: ok 15645 # ring membership passed 205: ok 15646 # correct SSSR count 205: ok 15647 # ring membership passed 205: ok 15648 # correct SSSR count 205: ok 15649 # ring membership passed 205: ok 15650 # correct SSSR count 205: ok 15651 # ring membership passed 205: ok 15652 # correct SSSR count 205: ok 15653 # ring membership passed 205: ok 15654 # correct ring bond data 205: ok 15655 # correct ring bond data 205: ok 15656 # correct ring bond data 205: ok 15657 # correct ring bond data 205: ok 15658 # correct ring bond data 205: ok 15659 # correct ring bond data 205: ok 15660 # SSSR size matches reference 205: ok 15661 # correct SSSR count 205: ok 15662 # ring membership passed 205: ok 15663 # correct SSSR count 205: ok 15664 # ring membership passed 205: ok 15665 # correct SSSR count 205: ok 15666 # ring membership passed 205: ok 15667 # correct SSSR count 205: ok 15668 # ring membership passed 205: ok 15669 # correct SSSR count 205: ok 15670 # ring membership passed 205: ok 15671 # correct SSSR count 205: ok 15672 # ring membership passed 205: ok 15673 # correct SSSR count 205: ok 15674 # ring membership passed 205: ok 15675 # correct ring bond data 205: ok 15676 # correct ring bond data 205: ok 15677 # SSSR size matches reference 205: ok 15678 # correct SSSR count 205: ok 15679 # ring membership passed 205: ok 15680 # correct SSSR count 205: ok 15681 # ring membership passed 205: ok 15682 # correct SSSR count 205: ok 15683 # ring membership passed 205: 1..15683 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygc_905.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygj_rmc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygk_rrc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhj_r6c.sdf 185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) 185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) 185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) 185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) 185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) 185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) 185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) 185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) 185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) 185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) 185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) 185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) 185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) 185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) 185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) 185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) 185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) 185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) 185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) 185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) 185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) 185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) 185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) 185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_1mm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_p22.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi1_1tb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi3_ly2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yim_cm4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yin_cm3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yki_nfz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ykr_628.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ymt_dr9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynd_sfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynh_suo.sdf 177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) 177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02) 177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28) 177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27) 177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04) 177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02) 177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) 177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05) 177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) 185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) 185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) 185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) 185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) 185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) 185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) 185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) 185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) 185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) 185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) 185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) 185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) 185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) 185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) 185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) 185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) 185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) 185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) 185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) 185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) 185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) 185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) 185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) 185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) 185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) 185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) 185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 32 # gradients 185: ok 33 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) 185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) 185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) 185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) 185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) 185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) 185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) 185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) 185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) 185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) 185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) 185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) 185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) 185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) 185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) 185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) 185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) 185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) 185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) 185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) 185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yni_sug.sdf 185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) 185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) 185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) 185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) 185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) 185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) 185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) 185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) 185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) 185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) 185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) 185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) 185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) 185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) 185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) 185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) 185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) 185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) 185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) 185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) 185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) 185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) 185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) 185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) 185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) 185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) 185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) 185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) 185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) 185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) 185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) 185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) 185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) 185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) 185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) 185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) 185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) 185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) 185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) 185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) 185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) 185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) 185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) 185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) 185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) 185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) 185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) 185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) 185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) 185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) 185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) 185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) 185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) 185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) 185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) 185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) 185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) 185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) 185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) 185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) 185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) 185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) 185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) 185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) 185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) 185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) 185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) 185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) 185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) 185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) 185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) 185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) 185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) 185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) 185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) 185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) 185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) 185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) 185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) 185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) 185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) 185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) 185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) 185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynj_srn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yns_hpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yol_s03.sdf 198/229 Test #205: test_ringtest_1 .................. Passed 0.58 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1you_pfd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yow_p0e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yp9_uiz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yqy_915.sdf 173: ok 999 # number of heavy atoms match 173: ok 1000 # number of heavy atoms match 173: ok 1001 # number of heavy atoms match 173: ok 1002 # number of heavy atoms match 173: ok 1003 # number of heavy atoms match 173: ok 1004 # number of heavy atoms match 173: ok 1005 # number of heavy atoms match 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yrs_l47.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yry_msg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvf_ph7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvj_4st.sdf 177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 24 (-45.579, -280.461, 79.113) (-45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, -269.822, 65.096) (-61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, 0.372, 0.172) ( -0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) 177: torsion ( 0.128, 0.076, 0.077) ( 0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, -11.087, 13.768) ( 15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 25 (-79.182, -45.579, -280.461) (-79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, -61.045, -269.822) (-65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, -0.097, 0.372) ( -0.180, -0.092, 0.379) ( 0.16, 0.05, 0.27) 177: torsion ( -0.079, 0.128, 0.076) ( -0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, 15.435, -11.087) (-13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 26 (-175.256, -201.805, 127.701) (-175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, -204.493, 105.488) (-167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, 0.081, 0.023) ( -0.425, 0.086, 0.030) ( 0.38, 0.04, 0.02) 177: torsion ( -0.062, -0.086, -0.075) ( -0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, 2.694, 22.265) ( -6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 27 (201.756, 127.701, 175.179) (201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, 105.488, 167.839) (204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, 0.023, 0.417) ( -0.086, 0.030, 0.425) ( 0.05, 0.02, 0.36) 177: torsion ( 0.081, -0.075, 0.059) ( 0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, 22.265, 6.864) ( -2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 28 (-252.054, -153.609, -0.039) (-252.014, -153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (-231.402, -164.452, -0.027) (-231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( -0.078, -0.251, -0.010) ( -0.070, -0.248, 0.000) ( 0.06, 0.09, 0.01) 177: torsion ( 0.027, -0.095, -0.001) ( 0.028, -0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.602, 11.189, -0.001) (-20.601, 11.189, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 29 ( 79.113, -45.579, -280.461) ( 79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, -61.045, -269.822) ( 65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, -0.097, 0.372) ( 0.180, -0.092, 0.379) ( 0.15, 0.05, 0.27) 177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) 185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) 185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) 185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) 185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) 185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) 185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) 185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) 185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) 185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) 185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) 185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 34 # gradients 185: ok 35 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- 185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) 185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) 185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) 185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) 185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) 185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) 185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) 185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) 185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) 185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) 185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) 185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvm_tmg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvx_ipc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvz_jpc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw2_pgj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw7_a41.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw8_a75.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw9_a84.sdf 199/229 Test #173: test_cansmi_1 .................... Passed 0.86 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ywn_lif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxq_swi.sdf 185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) 185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) 185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) 185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) 185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) 185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) 185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) 185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) 185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) 185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) 185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) 185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) 185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) 185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) 185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) 185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) 185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) 185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) 185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) 185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) 185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) 185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) 185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) 185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) 185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) 185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) 185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) 185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) 185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) 185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) 185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) 185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxx_li7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yy4_4na.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yye_196.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyt_saz.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( 0.062, 0.245, -0.010) ( 0.070, 0.248, 0.000) ( 0.05, 0.08, 0.01) 177: torsion ( -0.029, 0.087, -0.001) ( -0.028, 0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.601, -11.189, -0.001) ( 20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 31 (153.584, -0.039, -252.054) (153.597, -0.000, -252.014) ( 0.01, 0.15, 0.02) 177: bond (164.441, -0.027, -231.402) (164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) 177: angle ( 0.245, -0.010, -0.078) ( 0.248, 0.000, -0.070) ( 0.08, 0.01, 0.06) 177: torsion ( 0.087, -0.001, 0.027) ( 0.091, -0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.189, -0.001, -20.602) (-11.189, -0.000, -20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 32 (-45.579, 280.385, 79.113) (-45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, 269.764, 65.096) (-61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, -0.386, 0.172) ( -0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) 177: torsion ( 0.128, -0.078, 0.077) ( 0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, 11.087, 13.768) ( 15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 33 (-79.182, -45.579, 280.385) (-79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond (-65.145, -61.045, 269.764) (-65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( -0.189, -0.097, -0.386) ( -0.180, -0.092, -0.379) ( 0.16, 0.05, 0.28) 177: torsion ( -0.079, 0.128, -0.078) ( -0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.769, 15.435, 11.087) (-13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 34 (251.973, -153.609, -0.039) (252.014, -153.597, -0.000) ( 0.02, 0.01, 0.15) 177: bond (231.339, -164.452, -0.027) (231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) 177: angle ( 0.062, -0.251, -0.010) ( 0.070, -0.248, 0.000) ( 0.05, 0.09, 0.01) 177: torsion ( -0.029, -0.095, -0.001) ( -0.028, -0.091, -0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.601, 11.189, -0.001) ( 20.601, 11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 35 (-201.805, 127.701, -175.256) (-201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, 105.488, -167.895) (-204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, 0.023, -0.434) ( 0.086, 0.030, -0.425) ( 0.04, 0.02, 0.38) 177: torsion ( -0.086, -0.075, -0.062) ( -0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) 185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) 185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) 185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) 185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) 185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) 185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) 185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) 185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) 185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) 185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) 185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) 185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) 185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) 185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) 185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) 185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) 185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) 185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) 185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) 185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) 185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) 185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) 185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) 185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) 185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) 185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) 185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) 185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) 185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyu_raz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yz3_ska.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yzx_gsf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z11_8mo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2l_1al.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2o_i4p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2p_i3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z3n_3na.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4j_u2p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4o_gl1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4q_d4m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4u_ph9.sdf 185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) 185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) 185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) 185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) 185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) 185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) 185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) 185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) 185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) 185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) 185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) 185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) 185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) 185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) 185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) 185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) 185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) 185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) 185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) 185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) 185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) 185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) 185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) 185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) 185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) 185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) 185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) 185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) 185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4x_slt.sdf 177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) 177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, 22.265, 6.864) ( 2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 37 (-153.609, -0.039, 251.973) (-153.597, -0.000, 252.014) ( 0.01, 0.15, 0.02) 177: bond (-164.452, -0.027, 231.339) (-164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) 177: angle ( -0.251, -0.010, 0.062) ( -0.248, 0.000, 0.070) ( 0.09, 0.01, 0.05) 177: torsion ( -0.095, -0.001, -0.029) ( -0.091, -0.000, -0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, 20.601) ( 11.189, -0.000, 20.601) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 38 (-201.805, -127.758, -175.256) (-201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, -105.528, -167.895) (-204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, -0.037, -0.434) ( 0.086, -0.030, -0.425) ( 0.04, 0.03, 0.38) 177: torsion ( -0.086, 0.072, -0.062) ( -0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, -22.266, -6.865) ( 2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 39 (-201.805, -127.758, 175.179) (-201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) 177: bond (-204.493, -105.528, 167.839) (-204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, -0.037, 0.417) ( 0.086, -0.030, 0.425) ( 0.04, 0.03, 0.36) 177: torsion ( -0.086, 0.072, 0.059) ( -0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.694, -22.266, 6.864) ( 2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 40 ( 79.113, -45.579, 280.385) ( 79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, -61.045, 269.764) ( 65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, -0.097, -0.386) ( 0.180, -0.092, -0.379) ( 0.15, 0.05, 0.28) 177: torsion ( 0.077, 0.128, -0.078) ( 0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, 15.435, 11.087) ( 13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 41 (-175.256, -201.805, -127.758) (-175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, -204.493, -105.528) (-167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, 0.081, -0.037) ( -0.425, 0.086, -0.030) ( 0.38, 0.04, 0.03) 177: torsion ( -0.062, -0.086, 0.072) ( -0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, 2.694, -22.266) ( -6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 42 (-280.461, 79.113, 45.542) (-280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) 177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z5m_li8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z62_iaa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6j_py3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6l_dre.sdf 185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) 185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) 185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) 185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) 185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) 185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) 185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) 185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) 185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) 185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) 185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) 185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) 185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) 185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) 185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) 185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) 185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) 185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) 185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) 185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) 185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) 185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) 185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) 185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) 185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) 185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) 185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) 185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) 185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) 185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) 185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) 185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6p_194.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z71_l17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7j_t4a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7y_aa5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z89_62p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8n_1iq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8q_deb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z9g_rrt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zab_urd.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 43 (175.179, -201.805, -127.758) (175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, -204.493, -105.528) (167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, 0.081, -0.037) ( 0.425, 0.086, -0.030) ( 0.36, 0.04, 0.03) 177: torsion ( 0.059, -0.086, 0.072) ( 0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, 2.694, -22.266) ( 6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 44 ( 45.542, 280.385, -79.182) ( 45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, 269.764, -65.145) ( 61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, -0.386, -0.189) ( 0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) 177: torsion ( -0.134, -0.078, -0.079) ( -0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, 11.087, -13.769) (-15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 45 (-45.579, 280.385, -79.182) (-45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, 269.764, -65.145) (-61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, -0.386, -0.189) ( -0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) 177: torsion ( 0.128, -0.078, -0.079) ( 0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, 11.087, -13.769) ( 15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 46 ( 45.542, -280.461, -79.182) ( 45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, -269.822, -65.145) ( 61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( 0.087, 0.372, -0.189) ( 0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) 177: torsion ( -0.134, 0.076, -0.079) ( -0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, -11.087, -13.769) (-15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 47 (-127.758, -175.256, 201.756) (-127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, -167.895, 204.461) (-105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, -0.434, -0.092) ( -0.030, -0.425, -0.086) ( 0.03, 0.38, 0.05) 177: torsion ( 0.072, -0.062, 0.081) ( 0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, -6.865, -2.694) (-22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 48 (-153.609, -0.039, -252.054) (-153.597, 0.000, -252.014) ( 0.01, 0.15, 0.02) 177: bond (-164.452, -0.027, -231.402) (-164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) 177: angle ( -0.251, -0.010, -0.078) ( -0.248, 0.000, -0.070) ( 0.09, 0.01, 0.06) 177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zaf_789.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd2_nc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd3_nc4.sdf 185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) 185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) 185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) 185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) 185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) 185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) 185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) 185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) 185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) 185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) 185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) 185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) 185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) 185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) 185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) 185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) 185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) 185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) 185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) 185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) 185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) 185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) 185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) 185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) 185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd4_nc6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd5_nc7.sdf 185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) 185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) 185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) 185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) 185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) 185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) 185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) 185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) 185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) 185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) 185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) 185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) 185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) 185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) 185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) 185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) 185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) 185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) 185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) 185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) 185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdp_tio.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdt_pef.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) 178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) 178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) 178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) 178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) 178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) 178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) 178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) 178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) 178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) 178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) 178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) 178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdu_p3a.sdf 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) 177: angle ( 0.172, 0.087, -0.386) ( 0.180, 0.092, -0.379) ( 0.15, 0.05, 0.28) 177: torsion ( 0.077, -0.134, -0.078) ( 0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, -15.435, 11.087) ( 13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 50 (-175.256, 201.756, -127.758) (-175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (-167.895, 204.461, -105.528) (-167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( -0.434, -0.092, -0.037) ( -0.425, -0.086, -0.030) ( 0.38, 0.05, 0.03) 177: torsion ( -0.062, 0.081, 0.072) ( -0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.865, -2.694, -22.266) ( -6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 51 (-45.579, -280.461, -79.182) (-45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) 177: bond (-61.045, -269.822, -65.145) (-61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) 177: angle ( -0.097, 0.372, -0.189) ( -0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) 177: torsion ( 0.128, 0.076, -0.079) ( 0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.435, -11.087, -13.769) ( 15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 52 (127.701, -175.256, 201.756) (127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, -167.895, 204.461) (105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, -0.434, -0.092) ( 0.030, -0.425, -0.086) ( 0.02, 0.38, 0.05) 177: torsion ( -0.075, -0.062, 0.081) ( -0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, -6.865, -2.694) ( 22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 53 (280.385, 79.113, 45.542) (280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, 65.096, 61.024) (269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, 0.172, 0.087) ( -0.379, 0.180, 0.092) ( 0.28, 0.15, 0.05) 177: torsion ( -0.078, 0.077, -0.134) ( -0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, 13.768, -15.435) ( 11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 54 ( -0.039, 251.973, 153.584) ( 0.000, 252.014, 153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, 231.339, 164.441) ( 0.000, 231.370, 164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, 0.062, 0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08) 177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 20.601, -11.189) ( -0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) 185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) 185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) 185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) 185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) 185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) 185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) 185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) 185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) 185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) 185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) 185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) 185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) 185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) 185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) 185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) 185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) 185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) 185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) 185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) 185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) 185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) 185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) 185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) 185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) 177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) 177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05) 177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) 177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) 177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03) 177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05) 177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05) 177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01) 177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00) 177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08) 177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: ok 18 # gradients 177: ok 19 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29) 177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06) 177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02) 177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00) 177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00) 177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04) 177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02) 177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01) 177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00) 177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00) 177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23) 177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01) 177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10) 177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00) 177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00) 177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19) 177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01) 177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00) 177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01) 177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00) 177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01) 177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01) 177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00) 177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00) 177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00) 177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42) 177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02) 177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12) 177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00) 177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00) 177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22) 177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05) 177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00) 177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00) 177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00) 177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04) 177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01) 177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00) 177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00) 177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00) 177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06) 177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03) 177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23) 177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00) 177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00) 177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11) 177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11) 177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00) 177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00) 177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00) 177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09) 177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05) 177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01) 177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00) 177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00) 177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60) 177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64) 177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47) 177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00) 177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00) 177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87) 177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03) 177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57) 177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) 177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) 185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) 185: angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04) 185: torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10) 185: bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25) 185: angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00) 185: torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02) 185: bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01) 185: angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01) 185: torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02) 185: bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05) 185: angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01) 185: torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05) 185: bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07) 185: angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01) 185: torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04) 185: bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00) 185: angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01) 185: torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01) 185: oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94) 185: vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) 185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) 177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) 177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) 177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) 177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00) 177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00) 177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03) 177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01) 177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00) 177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00) 177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00) 177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15) 177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00) 177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00) 177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00) 177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19) 177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21) 177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00) 177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00) 177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12) 177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14) 177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00) 177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00) 177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14) 177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15) 177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00) 177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00) 177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07) 177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04) 185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) 185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06) 185: bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08) 185: angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03) 185: torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15) 185: bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12) 185: angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01) 185: torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31) 185: bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05) 185: angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02) 185: torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) 185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) 185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) 185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) 185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01) 185: angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05) 185: torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04) 185: bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02) 185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) 185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00) 177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08) 177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10) 177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00) 177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00) 177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07) 177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09) 177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00) 177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00) 177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04) 177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04) 177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00) 177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00) 177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16) 177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16) 177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00) 177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00) 177: ok 20 # gradients 177: ok 21 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11) 177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21) 177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08) 177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00) 177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) 177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) 177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) 185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) 185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) 185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) 185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) 185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) 185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) 185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) 185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) 185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) 185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 36 # gradients 185: 1..36 217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:1: SyntaxWarning: invalid escape sequence '\P' 217: """Test OpenBabel executables from Python 217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:30: SyntaxWarning: invalid escape sequence '\C' 217: smiles = """C12(C(N(C(=O)C)c3c2cccc3)=O)Nc2c(ccc(c2N1)OCCCC)OCCCC 217: . 217: ---------------------------------------------------------------------- 217: Ran 1 test in 0.309s 217: 217: OK 217: 200/229 Test #217: pytest_fastsearch ................ Passed 0.55 sec 201/229 Test #185: test_ffuff_1 ..................... Passed 0.90 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zed_pnp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeh_crs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeo_c01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zfk_nr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg3_2hi.sdf 178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) 178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) 178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) 178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) 178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) 178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) 178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) 178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) 178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) 178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) 178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) 178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) 178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) 178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) 178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) 178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) 177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.943, 1.510, -15.520) (-17.943, 1.511, -15.520) ( 0.00, 0.00, 0.00) 177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00) 177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07) 177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09) 177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02) 177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.262, 7.953, -11.544) ( -9.262, 7.953, -11.543) ( 0.00, 0.01, 0.00) 177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00) 177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06) 177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11) 177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02) 177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00) 177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00) 177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07) 177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13) 177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01) 177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00) 177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00) 177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21) 177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02) 177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03) 177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00) 177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00) 177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33) 177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63) 177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15) 177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00) 177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00) 177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05) 177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06) 177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) 177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg7_p20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg8_l98.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg9_l06.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zga_hmk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgb_a1e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgc_a2e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgi_382.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgj_p1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgv_501.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh0_nal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh6_4af.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zha_r5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zht_hcr.sdf 177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) 177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) 177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) 177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06) 177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04) 177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00) 177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00) 177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09) 177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18) 177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03) 177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00) 177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00) 177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75) 177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13) 177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04) 177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00) 177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00) 177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11) 177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08) 177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01) 177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00) 177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00) 177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09) 177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07) 177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08) 177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00) 177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00) 177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39) 177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05) 177: angle ( 75.670, -103.322, 38.094) ( 75.679, -103.314, 38.101) ( 0.01, 0.01, 0.02) 177: torsion ( 1.249, -0.162, 1.416) ( 1.249, -0.161, 1.417) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01) 177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00) 177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zi5_dr3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zj3_dr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zjp_dr4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_dqb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_grf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znd_pe9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zne_he2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zng_he4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znh_oc9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znk_f09.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znl_de1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zo9_epm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoe_k25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zog_k37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoh_k44.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zot_ema.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zp5_2ni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpd_dpx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpl_mag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zq5_e04.sdf 177: bond ( 3.025, -78.820, 25.958) ( 3.043, -78.802, 25.977) ( 0.59, 0.02, 0.07) 177: angle (-49.068, 110.969, -36.714) (-49.060, 110.978, -36.707) ( 0.02, 0.01, 0.02) 177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.677, -13.640, 11.362) ( 7.677, -13.639, 11.362) ( 0.00, 0.00, 0.00) 177: electro ( -0.032, 0.235, -0.211) ( -0.032, 0.235, -0.211) ( 0.00, 0.00, 0.00) 177: 16 ( 31.729, -35.552, 15.159) ( 31.757, -35.525, 15.186) ( 0.09, 0.07, 0.17) 177: bond ( -1.351, 47.387, -25.784) ( -1.333, 47.405, -25.766) ( 1.36, 0.04, 0.07) 177: angle ( 33.555, -81.751, 34.045) ( 33.564, -81.742, 34.052) ( 0.03, 0.01, 0.02) 177: torsion ( 1.197, -0.589, 7.374) ( 1.197, -0.589, 7.374) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.709, -0.821, -0.520) ( -1.709, -0.821, -0.520) ( 0.01, 0.01, 0.00) 177: electro ( 0.038, 0.221, 0.046) ( 0.038, 0.221, 0.046) ( 0.00, 0.00, 0.00) 177: 17 ( 6.118, -32.326, -49.852) ( 6.145, -32.298, -49.826) ( 0.43, 0.09, 0.05) 177: bond (-11.675, -75.819, 2.896) (-11.658, -75.800, 2.913) ( 0.14, 0.02, 0.61) 177: angle ( 12.832, 40.812, -50.366) ( 12.841, 40.821, -50.358) ( 0.07, 0.02, 0.02) 177: torsion ( 1.947, 1.741, -2.677) ( 1.947, 1.741, -2.677) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.215, 1.061, 0.274) ( 3.216, 1.061, 0.274) ( 0.00, 0.00, 0.00) 177: electro ( -0.201, -0.121, 0.021) ( -0.201, -0.121, 0.021) ( 0.00, 0.00, 0.00) 177: 18 (-33.161, 52.536, 15.536) (-33.134, 52.563, 15.562) ( 0.08, 0.05, 0.17) 177: bond ( 0.939, 25.907, 0.494) ( 0.957, 25.925, 0.513) ( 1.75, 0.07, 0.92) 177: angle (-36.770, 12.993, 13.369) (-36.762, 13.000, 13.376) ( 0.02, 0.06, 0.06) 177: torsion ( 2.724, 0.710, 3.961) ( 2.724, 0.711, 3.961) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.234, 13.366, -2.363) ( -0.233, 13.367, -2.363) ( 0.01, 0.00, 0.00) 177: electro ( 0.180, -0.440, 0.075) ( 0.180, -0.440, 0.075) ( 0.00, 0.00, 0.00) 177: 19 ( 37.987, 7.123, 15.649) ( 38.014, 7.150, 15.676) ( 0.07, 0.38, 0.17) 177: bond ( -0.323, 9.038, 1.714) ( -0.305, 9.056, 1.733) ( 0.60, 0.21, 1.08) 177: angle ( 26.612, -1.957, 20.358) ( 26.620, -1.949, 20.366) ( 0.03, 0.41, 0.04) 177: torsion ( 1.649, -0.902, -3.804) ( 1.649, -0.902, -3.804) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 10.597, 0.994, -2.622) ( 10.597, 0.994, -2.622) ( 0.00, 0.02, 0.00) 177: electro ( -0.547, -0.050, 0.004) ( -0.547, -0.050, 0.004) ( 0.00, 0.00, 0.00) 177: 20 (-10.381, 15.215, -40.486) (-10.354, 15.243, -40.459) ( 0.26, 0.18, 0.07) 177: bond ( 10.285, -8.664, 4.027) ( 10.303, -8.645, 4.045) ( 0.18, 0.21, 0.45) 177: angle ( 0.393, 19.206, -30.998) ( 0.400, 19.214, -30.989) ( 0.30, 0.04, 0.03) 177: torsion ( -3.530, -0.913, 0.087) ( -3.530, -0.913, 0.087) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.801, 5.682, -13.790) (-17.800, 5.683, -13.790) ( 0.00, 0.01, 0.00) 177: electro ( 0.272, -0.096, 0.188) ( 0.272, -0.096, 0.188) ( 0.00, 0.00, 0.00) 177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) 177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) 177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zr8_ajm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrb_062.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrk_367.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zs0_ein.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsj_709.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsk_421.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ztq_033.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zua_tol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zuc_t98.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zvx_fin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zwh_rde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxc_ih6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxv_mfm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyq_dad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zys_199.sdf 177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) 177: electro ( 0.125, -0.041, 0.005) ( 0.125, -0.041, 0.005) ( 0.00, 0.00, 0.00) 177: 22 (-16.148, 23.784, 55.343) (-16.122, 23.811, 55.371) ( 0.17, 0.11, 0.05) 177: bond ( 5.914, -13.650, -25.328) ( 5.932, -13.632, -25.309) ( 0.31, 0.13, 0.07) 177: angle (-16.459, 16.679, 60.398) (-16.451, 16.687, 60.406) ( 0.05, 0.05, 0.01) 177: torsion ( 0.827, -1.949, 1.055) ( 0.827, -1.949, 1.055) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.533, 22.878, 19.525) ( -6.533, 22.879, 19.525) ( 0.01, 0.00, 0.00) 177: electro ( 0.103, -0.174, -0.307) ( 0.103, -0.174, -0.307) ( 0.00, 0.00, 0.00) 177: 23 ( 1.239, 24.267, -60.315) ( 1.266, 24.294, -60.288) ( 2.16, 0.11, 0.04) 177: bond (-32.251, -19.993, 7.102) (-32.234, -19.975, 7.120) ( 0.06, 0.09, 0.26) 177: angle ( 42.431, 23.788, -56.689) ( 42.440, 23.797, -56.680) ( 0.02, 0.04, 0.01) 177: torsion ( -0.297, 6.929, -1.857) ( -0.297, 6.929, -1.856) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.931, 13.671, -9.129) ( -8.931, 13.672, -9.129) ( 0.00, 0.00, 0.00) 177: electro ( 0.288, -0.129, 0.257) ( 0.288, -0.129, 0.257) ( 0.00, 0.00, 0.00) 177: 24 (-42.391, 41.088, 4.587) (-42.363, 41.115, 4.614) ( 0.07, 0.07, 0.57) 177: bond ( 38.562, -24.577, -11.848) ( 38.580, -24.559, -11.830) ( 0.05, 0.08, 0.15) 177: angle (-65.211, 51.416, 37.818) (-65.202, 51.425, 37.826) ( 0.01, 0.02, 0.02) 177: torsion ( -4.487, 2.988, 1.987) ( -4.486, 2.988, 1.988) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.129, 11.373, -23.582) (-11.129, 11.373, -23.581) ( 0.01, 0.00, 0.00) 177: electro ( -0.126, -0.112, 0.211) ( -0.126, -0.112, 0.211) ( 0.00, 0.00, 0.00) 177: 25 (-28.101, -61.144, -25.772) (-28.073, -61.115, -25.745) ( 0.10, 0.05, 0.10) 177: bond (-98.484, -40.750, 51.097) (-98.467, -40.731, 51.115) ( 0.02, 0.05, 0.04) 177: angle ( 73.204, -34.175, -58.194) ( 73.213, -34.166, -58.186) ( 0.01, 0.03, 0.01) 177: torsion ( 2.203, -2.710, -10.758) ( 2.203, -2.710, -10.758) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.869, 16.592, -7.909) ( -4.869, 16.592, -7.909) ( 0.01, 0.00, 0.00) 177: electro ( -0.154, -0.101, -0.008) ( -0.154, -0.101, -0.008) ( 0.00, 0.00, 0.00) 177: 26 ( 35.161, -13.615, -7.818) ( 35.190, -13.587, -7.791) ( 0.08, 0.21, 0.34) 177: bond (103.369, 5.170, -50.791) (103.386, 5.189, -50.773) ( 0.02, 0.35, 0.04) 177: angle (-63.196, -26.589, 42.786) (-63.185, -26.580, 42.794) ( 0.02, 0.03, 0.02) 177: torsion ( -1.603, -0.711, 1.139) ( -1.603, -0.710, 1.140) ( 0.01, 0.03, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.485, 8.521, -0.920) ( -3.485, 8.521, -0.920) ( 0.01, 0.00, 0.00) 177: electro ( 0.076, -0.007, -0.032) ( 0.076, -0.007, -0.032) ( 0.00, 0.00, 0.00) 177: 27 (-14.837, 26.774, 43.062) (-14.810, 26.801, 43.089) ( 0.18, 0.10, 0.06) 177: bond ( 4.117, -17.524, -19.432) ( 4.135, -17.505, -19.413) ( 0.44, 0.11, 0.10) 177: angle (-13.628, 41.763, 43.917) (-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02) 177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyx_lcf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz2_b11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz3_3yp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a0c_ck9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a2r_gsn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a31_pg3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3c_pnx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3x_cpk.sdf 177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) 177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) 177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) 177: angle ( -1.698, 5.503, -0.586) ( -1.696, 5.505, -0.581) ( 0.07, 0.03, 0.28) 177: torsion ( 3.366, -7.648, -0.412) ( 3.366, -7.648, -0.412) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.291, -7.560, -4.551) ( -9.291, -7.560, -4.551) ( 0.00, 0.00, 0.00) 177: electro ( 1.340, 1.861, 0.252) ( 1.340, 1.861, 0.252) ( 0.00, 0.00, 0.00) 177: 29 ( 1.135, 9.164, 22.858) ( 1.139, 9.169, 22.870) ( 0.29, 0.05, 0.05) 177: bond ( -5.112, 12.768, 26.865) ( -5.112, 12.770, 26.876) ( 0.01, 0.02, 0.04) 177: angle ( -1.676, -6.965, 2.989) ( -1.674, -6.963, 2.990) ( 0.14, 0.03, 0.02) 177: torsion ( 5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00) 177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00) 177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09) 177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12) 177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01) 177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00) 177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00) 177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07) 177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04) 177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01) 177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00) 177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00) 177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19) 177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12) 177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04) 177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00) 177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00) 177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38) 177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06) 177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01) 177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00) 177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) 177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) 177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3y_cpj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4r_bnh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4z_bym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5b_8hg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5c_8da.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5u_qyt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7p_3il.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7q_cfb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a85_hoc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8h_4nh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8u_dr5.sdf 178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) 178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) 178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) 178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) 178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) 178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) 178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) 178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) 178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) 178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) 178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01) 177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.595, 4.208, -8.007) (-11.595, 4.208, -8.007) ( 0.00, 0.00, 0.00) 177: electro ( 0.037, -0.319, 0.167) ( 0.037, -0.319, 0.167) ( 0.00, 0.00, 0.00) 177: 35 ( -0.153, 2.884, 15.147) ( -0.149, 2.888, 15.159) ( 0.06, 0.12, 0.08) 177: bond ( -5.651, 5.533, 15.742) ( -5.650, 5.534, 15.753) ( 0.03, 0.03, 0.07) 177: angle ( 8.976, -0.225, 3.298) ( 8.979, -0.223, 3.298) ( 0.03, 0.04, 0.01) 177: torsion ( 0.041, -3.843, 1.365) ( 0.041, -3.843, 1.365) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.628, 1.379, -5.426) ( -3.628, 1.379, -5.426) ( 0.01, 0.00, 0.00) 177: electro ( 0.109, 0.040, 0.169) ( 0.109, 0.040, 0.169) ( 0.00, 0.00, 0.00) 177: 36 ( 5.573, -10.443, 1.601) ( 5.576, -10.429, 1.603) ( 0.06, 0.13, 0.16) 177: bond ( 2.447, -12.323, 1.178) ( 2.448, -12.309, 1.178) ( 0.02, 0.11, 0.02) 177: angle ( 9.835, 2.579, 6.502) ( 9.837, 2.579, 6.504) ( 0.02, 0.01, 0.03) 177: torsion ( 1.139, 0.057, -1.770) ( 1.139, 0.057, -1.770) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.878, -0.677, -4.353) ( -7.878, -0.677, -4.353) ( 0.00, 0.00, 0.00) 177: electro ( 0.030, -0.079, 0.042) ( 0.030, -0.079, 0.042) ( 0.00, 0.00, 0.00) 177: 37 ( 2.702, 11.065, -14.075) ( 2.706, 11.068, -14.063) ( 0.15, 0.02, 0.09) 177: bond ( 5.434, -1.965, -15.059) ( 5.436, -1.965, -15.047) ( 0.03, 0.01, 0.08) 177: angle ( -6.922, 9.749, -3.773) ( -6.920, 9.751, -3.773) ( 0.03, 0.02, 0.01) 177: torsion ( -1.385, 6.532, -1.353) ( -1.385, 6.532, -1.353) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.021, -3.169, 6.271) ( 6.021, -3.169, 6.271) ( 0.00, 0.00, 0.00) 177: electro ( -0.447, -0.082, -0.161) ( -0.447, -0.082, -0.161) ( 0.00, 0.00, 0.00) 177: 38 ( 6.424, 19.193, 1.053) ( 6.427, 19.207, 1.056) ( 0.05, 0.07, 0.22) 177: bond ( -3.922, 19.838, 1.549) ( -3.921, 19.851, 1.549) ( 0.02, 0.07, 0.01) 177: angle ( 18.258, 4.139, -6.820) ( 18.260, 4.139, -6.818) ( 0.01, 0.00, 0.03) 177: torsion ( -1.009, -0.621, 5.406) ( -1.009, -0.621, 5.406) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.486, -4.338, 0.616) ( -6.486, -4.338, 0.616) ( 0.01, 0.00, 0.00) 177: electro ( -0.416, 0.175, 0.302) ( -0.416, 0.175, 0.302) ( 0.00, 0.00, 0.00) 177: 39 ( 2.389, 11.625, 2.946) ( 2.393, 11.639, 2.948) ( 0.16, 0.12, 0.06) 177: bond ( -0.674, 12.590, -2.228) ( -0.674, 12.604, -2.228) ( 0.01, 0.11, 0.02) 177: angle ( -3.946, -0.319, -0.610) ( -3.943, -0.319, -0.610) ( 0.08, 0.00, 0.00) 177: torsion ( -0.192, 0.884, 5.056) ( -0.192, 0.884, 5.057) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.973, -1.258, 0.526) ( 6.973, -1.258, 0.526) ( 0.00, 0.00, 0.00) 177: electro ( 0.229, -0.271, 0.203) ( 0.229, -0.271, 0.203) ( 0.00, 0.00, 0.00) 177: 40 ( 0.317, 6.239, -12.048) ( 0.323, 6.243, -12.038) ( 0.18, 0.06, 0.08) 177: bond ( -6.745, 3.732, -10.241) ( -6.741, 3.733, -10.232) ( 0.06, 0.03, 0.09) 177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) 177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9w_ga9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9y_26a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa2_as4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa3_ap0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aaq_aup.sdf 177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) 177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) 177: bond ( -5.788, 3.588, 9.319) ( -5.784, 3.590, 9.329) ( 0.06, 0.04, 0.10) 177: angle ( 8.488, 16.065, -0.919) ( 8.490, 16.067, -0.919) ( 0.02, 0.01, 0.07) 177: torsion ( -3.730, -1.289, -1.817) ( -3.730, -1.289, -1.817) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.346, -7.951, -0.446) ( -1.346, -7.950, -0.446) ( 0.00, 0.00, 0.00) 177: electro ( 0.103, 0.039, 0.071) ( 0.103, 0.039, 0.071) ( 0.00, 0.00, 0.00) 177: 42 ( -3.377, 4.884, -9.057) ( -3.374, 4.887, -9.044) ( 0.09, 0.05, 0.15) 177: bond ( 1.963, 0.521, -10.197) ( 1.964, 0.521, -10.183) ( 0.03, 0.00, 0.13) 177: angle ( -9.996, 8.198, -1.508) ( -9.994, 8.200, -1.507) ( 0.02, 0.03, 0.01) 177: torsion ( -0.144, 6.172, 0.288) ( -0.145, 6.172, 0.288) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.858, -9.999, 2.352) ( 4.858, -9.999, 2.352) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.008, 0.007) ( -0.058, -0.008, 0.007) ( 0.00, 0.00, 0.00) 177: 43 ( -3.105, 8.144, -3.972) ( -3.101, 8.156, -3.969) ( 0.14, 0.14, 0.08) 177: bond ( -3.568, 8.130, 2.505) ( -3.565, 8.141, 2.507) ( 0.06, 0.14, 0.04) 177: angle ( 1.193, 4.827, -13.981) ( 1.195, 4.828, -13.979) ( 0.17, 0.01, 0.02) 177: torsion ( -2.182, -2.621, 5.410) ( -2.182, -2.621, 5.410) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.453, -2.137, 2.022) ( 1.453, -2.137, 2.022) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, -0.054, 0.073) ( -0.001, -0.054, 0.073) ( 0.00, 0.00, 0.00) 177: 44 (-10.784, 4.905, -2.290) (-10.780, 4.909, -2.279) ( 0.03, 0.09, 0.48) 177: bond ( -1.245, -1.494, -3.293) ( -1.244, -1.492, -3.283) ( 0.12, 0.15, 0.32) 177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01) 177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00) 177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00) 177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08) 177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06) 177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11) 177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00) 177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00) 177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06) 177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05) 177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01) 177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) 177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab2_snl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab6_gsm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab8_mtp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abi_1ca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abj_cbc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2acl_l05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ada_hpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2adu_r20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aei_03r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2af9_dao.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afu_bgt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afx_1bn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_ch5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_lp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag6_4bf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agd_udh.sdf 177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07) 177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15) 177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09) 177: torsion ( 0.935, -1.718, 2.467) ( 0.935, -1.718, 2.467) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 17.166, 11.473, -10.633) ( 17.167, 11.474, -10.632) ( 0.00, 0.00, 0.00) 177: electro ( -0.235, -0.076, 0.149) ( -0.235, -0.076, 0.149) ( 0.00, 0.00, 0.00) 177: 48 ( -8.697, 6.010, -3.440) ( -8.690, 6.018, -3.435) ( 0.08, 0.12, 0.15) 177: bond ( -5.745, 6.100, 4.627) ( -5.740, 6.106, 4.630) ( 0.09, 0.09, 0.07) 177: angle ( -1.120, 0.588, -2.166) ( -1.118, 0.590, -2.164) ( 0.15, 0.08, 0.07) 177: torsion ( -2.382, 2.622, -6.411) ( -2.382, 2.622, -6.411) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.557, -3.149, 0.414) ( 0.557, -3.149, 0.414) ( 0.01, 0.00, 0.00) 177: electro ( -0.007, -0.151, 0.096) ( -0.007, -0.151, 0.096) ( 0.00, 0.00, 0.00) 177: 49 ( 4.913, -4.170, -18.999) ( 4.916, -4.167, -18.986) ( 0.05, 0.08, 0.07) 177: bond ( -1.163, 3.976, -17.396) ( -1.163, 3.976, -17.383) ( 0.01, 0.02, 0.08) 177: angle ( -1.866, -8.632, -1.849) ( -1.864, -8.630, -1.849) ( 0.13, 0.03, 0.01) 177: torsion ( 4.281, -3.420, -1.069) ( 4.281, -3.420, -1.069) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.684, 4.030, 1.201) ( 3.684, 4.030, 1.201) ( 0.00, 0.01, 0.00) 177: electro ( -0.022, -0.124, 0.114) ( -0.022, -0.124, 0.114) ( 0.00, 0.00, 0.00) 177: 50 ( -2.928, -5.591, -15.480) ( -2.923, -5.584, -15.471) ( 0.15, 0.12, 0.05) 177: bond ( 5.810, -8.644, -10.914) ( 5.813, -8.639, -10.907) ( 0.04, 0.05, 0.07) 177: angle ( -1.237, 2.617, -2.734) ( -1.235, 2.619, -2.733) ( 0.17, 0.06, 0.04) 177: torsion ( -3.418, 2.575, -3.861) ( -3.418, 2.575, -3.861) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.067, -2.271, 2.010) ( -4.067, -2.271, 2.010) ( 0.00, 0.01, 0.00) 177: electro ( -0.016, 0.132, 0.019) ( -0.016, 0.132, 0.019) ( 0.00, 0.00, 0.00) 177: 51 ( 19.616, -0.297, 9.656) ( 19.620, -0.292, 9.667) ( 0.02, 0.13, 0.12) 177: bond ( -1.047, 1.371, -3.118) ( -1.046, 1.373, -3.107) ( 0.12, 0.15, 0.35) 177: angle (-19.284, -11.124, 1.573) (-19.282, -11.122, 1.574) ( 0.01, 0.02, 0.03) 177: torsion ( 4.242, -4.702, -3.506) ( 4.242, -4.702, -3.506) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 35.747, 14.123, 14.700) ( 35.748, 14.124, 14.700) ( 0.00, 0.00, 0.00) 177: electro ( -0.042, 0.035, 0.006) ( -0.042, 0.035, 0.006) ( 0.00, 0.00, 0.00) 177: 52 (-13.704, 6.920, -1.069) (-13.701, 6.923, -1.057) ( 0.03, 0.05, 1.14) 177: bond ( -3.332, 2.481, -9.253) ( -3.330, 2.482, -9.241) ( 0.05, 0.04, 0.13) 177: angle ( -2.775, 9.142, 3.455) ( -2.773, 9.144, 3.455) ( 0.08, 0.02, 0.01) 177: torsion ( -4.300, 1.076, 1.838) ( -4.300, 1.076, 1.838) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.362, -5.634, 2.789) ( -3.362, -5.634, 2.789) ( 0.00, 0.00, 0.00) 177: electro ( 0.065, -0.146, 0.101) ( 0.065, -0.146, 0.101) ( 0.00, 0.00, 0.00) 177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) 177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) 177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agv_bhq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agw_tss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ahg_ucd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai1_p1g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai2_p1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai3_p2g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai8_sb7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aia_sb8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aie_sb9.sdf 177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) 177: electro ( 0.077, -0.179, -0.041) ( 0.077, -0.179, -0.041) ( 0.00, 0.00, 0.00) 177: 54 ( -9.251, -2.073, 15.373) ( -9.249, -2.071, 15.387) ( 0.03, 0.14, 0.09) 177: bond ( -1.729, 0.440, 19.656) ( -1.729, 0.440, 19.670) ( 0.01, 0.00, 0.07) 177: angle ( -0.508, -2.205, 0.005) ( -0.506, -2.203, 0.005) ( 0.12, 0.12, 0.00) 177: torsion ( -7.215, -1.283, -0.605) ( -7.215, -1.283, -0.605) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.152, 0.997, -3.350) ( 0.152, 0.997, -3.350) ( 0.00, 0.01, 0.00) 177: electro ( 0.049, -0.022, -0.333) ( 0.049, -0.022, -0.333) ( 0.00, 0.00, 0.00) 177: 55 ( 2.696, -3.472, -0.969) ( 2.709, -3.469, -0.965) ( 0.49, 0.08, 0.30) 177: bond ( -0.003, 0.001, 0.002) ( 0.010, 0.001, 0.003) ( 0.00, 0.00, 0.00) 177: angle ( 0.968, -19.998, 2.649) ( 0.968, -19.996, 2.651) ( 0.02, 0.01, 0.07) 177: torsion ( 0.546, 0.938, -2.130) ( 0.546, 0.938, -2.130) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.265, 15.526, -1.506) ( 1.265, 15.526, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -0.079, 0.063, 0.017) ( -0.079, 0.063, 0.017) ( 0.00, 0.00, 0.00) 177: 56 ( -7.342, -13.590, -2.119) ( -7.340, -13.587, -2.105) ( 0.03, 0.02, 0.64) 177: bond ( -0.228, -1.518, -7.046) ( -0.228, -1.517, -7.032) ( 0.00, 0.04, 0.19) 177: angle ( 1.375, -14.093, 2.995) ( 1.377, -14.091, 2.995) ( 0.16, 0.01, 0.00) 177: torsion ( -2.507, -1.771, 0.463) ( -2.507, -1.771, 0.463) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.863, 3.701, 1.444) ( -5.863, 3.701, 1.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.091, 0.025) ( -0.119, 0.091, 0.025) ( 0.00, 0.00, 0.00) 177: 57 ( -3.437, -13.153, 10.542) ( -3.433, -13.143, 10.547) ( 0.12, 0.07, 0.05) 177: bond ( -7.015, -14.859, 9.112) ( -7.013, -14.850, 9.116) ( 0.03, 0.06, 0.04) 177: angle ( 5.572, -2.900, -0.436) ( 5.574, -2.899, -0.434) ( 0.03, 0.03, 0.07) 177: torsion ( 1.664, 0.516, 2.120) ( 1.664, 0.516, 2.120) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.550, 3.955, -0.253) ( -3.550, 3.955, -0.253) ( 0.00, 0.00, 0.00) 177: electro ( -0.108, 0.135, -0.002) ( -0.108, 0.135, -0.002) ( 0.00, 0.00, 0.00) 177: 58 ( -8.967, -0.985, -4.497) ( -8.961, -0.975, -4.494) ( 0.07, 0.96, 0.06) 177: bond ( -3.054, 4.137, 0.969) ( -3.049, 4.146, 0.970) ( 0.16, 0.21, 0.05) 177: angle (-10.621, -6.790, -4.360) (-10.619, -6.789, -4.358) ( 0.01, 0.01, 0.05) 177: torsion ( 0.462, 0.660, -1.369) ( 0.462, 0.660, -1.369) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.078, 1.000, 0.239) ( 4.078, 1.001, 0.239) ( 0.00, 0.00, 0.00) 177: electro ( 0.167, 0.007, 0.023) ( 0.167, 0.007, 0.023) ( 0.00, 0.00, 0.00) 177: 59 ( -9.358, -11.621, 0.696) ( -9.353, -11.611, 0.700) ( 0.05, 0.08, 0.29) 177: bond ( -6.959, -12.644, 6.347) ( -6.957, -12.635, 6.349) ( 0.04, 0.07, 0.04) 177: angle ( -7.398, 0.405, -7.299) ( -7.396, 0.405, -7.297) ( 0.02, 0.03, 0.02) 177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aio_mx1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2air_al0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aix_u1k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aj8_sc3.sdf 202/229 Test #66: test_lssr_4 ...................... Passed 1.75 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2akw_200.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2al5_fwd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2alw_mnm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2amb_17h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an3_ctl.sdf 178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) 178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) 178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) 178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) 178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) 178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) 178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) 178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) 178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) 178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) 178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) 178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) 178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) 178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) 178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) 177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) 177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) 177: angle (-10.501, -5.287, 0.505) (-10.499, -5.285, 0.505) ( 0.02, 0.04, 0.00) 177: torsion ( 0.134, -1.812, 0.266) ( 0.134, -1.811, 0.266) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.306, -0.790, 2.628) ( 6.306, -0.790, 2.628) ( 0.00, 0.00, 0.00) 177: electro ( 0.147, 0.015, 0.063) ( 0.147, 0.015, 0.063) ( 0.00, 0.00, 0.00) 177: 61 ( 1.131, -1.661, 5.517) ( 1.143, -1.658, 5.521) ( 1.07, 0.18, 0.07) 177: bond ( 0.790, 0.192, 0.327) ( 0.801, 0.193, 0.329) ( 0.91, 0.01, 0.06) 177: angle ( -1.535, -14.190, 12.056) ( -1.535, -14.188, 12.058) ( 0.03, 0.01, 0.02) 177: torsion ( -1.058, 2.524, 1.095) ( -1.058, 2.524, 1.095) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.958, 9.790, -7.974) ( 2.958, 9.790, -7.974) ( 0.00, 0.00, 0.00) 177: electro ( -0.024, 0.022, 0.013) ( -0.024, 0.022, 0.013) ( 0.00, 0.00, 0.00) 177: 62 (-18.793, -8.916, -2.322) (-18.790, -8.902, -2.319) ( 0.02, 0.16, 0.11) 177: bond ( -0.155, -1.815, 0.061) ( -0.155, -1.801, 0.061) ( 0.00, 0.77, 0.00) 177: angle ( 11.176, -0.415, 16.278) ( 11.178, -0.415, 16.280) ( 0.02, 0.00, 0.01) 177: torsion ( 3.102, -0.284, -0.492) ( 3.102, -0.284, -0.492) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-32.887, -6.407, -18.129) (-32.886, -6.407, -18.129) ( 0.00, 0.00, 0.00) 177: electro ( -0.028, 0.005, -0.039) ( -0.028, 0.005, -0.039) ( 0.00, 0.00, 0.00) 177: 63 ( -9.679, 4.907, 3.945) ( -9.671, 4.911, 3.952) ( 0.08, 0.08, 0.18) 177: bond ( -9.380, 5.378, 8.317) ( -9.373, 5.380, 8.322) ( 0.07, 0.04, 0.06) 177: angle ( 2.019, -0.632, 2.681) ( 2.020, -0.630, 2.682) ( 0.05, 0.11, 0.06) 177: torsion ( -1.826, -2.219, -0.622) ( -1.826, -2.219, -0.622) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.491, 2.299, -6.394) ( -0.491, 2.299, -6.394) ( 0.00, 0.00, 0.00) 177: electro ( -0.001, 0.081, -0.036) ( -0.001, 0.081, -0.036) ( 0.00, 0.00, 0.00) 177: 64 ( 14.765, -3.549, 0.688) ( 14.779, -3.547, 0.692) ( 0.09, 0.07, 0.24) 177: bond ( 5.465, 0.880, -1.324) ( 5.478, 0.880, -1.323) ( 0.24, 0.03, 0.06) 177: angle ( -3.603, -13.053, -23.595) ( -3.602, -13.051, -23.593) ( 0.01, 0.02, 0.01) 177: torsion ( 0.640, -2.270, 1.141) ( 0.640, -2.270, 1.141) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.181, 10.982, 24.513) ( 12.181, 10.982, 24.513) ( 0.00, 0.00, 0.00) 177: electro ( 0.082, -0.088, -0.046) ( 0.082, -0.088, -0.046) ( 0.00, 0.00, 0.00) 177: 65 ( 3.892, 10.006, -9.110) ( 3.898, 10.011, -9.101) ( 0.15, 0.04, 0.10) 177: bond ( -2.770, 2.059, -3.865) ( -2.766, 2.061, -3.858) ( 0.15, 0.11, 0.20) 177: angle ( 15.805, -10.041, -16.698) ( 15.807, -10.039, -16.697) ( 0.01, 0.02, 0.01) 177: torsion ( 1.831, 1.886, -0.305) ( 1.831, 1.887, -0.305) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-10.990, 16.110, 11.893) (-10.990, 16.110, 11.894) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) 177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) 177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an4_otr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an5_ttl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ank_n12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anm_cdo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ano_817.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anq_c1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aob_s1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aot_2pm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aou_cqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_4di.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_c2m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aow_tha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aq7_tl5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aqb_tl6.sdf 177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) 177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.663, -5.755, 14.342) (-17.663, -5.755, 14.342) ( 0.00, 0.00, 0.00) 177: electro ( 0.030, -0.120, 0.051) ( 0.030, -0.120, 0.051) ( 0.00, 0.00, 0.00) 177: 67 ( 5.918, -9.153, 3.030) ( 5.921, -9.139, 3.033) ( 0.05, 0.15, 0.08) 177: bond ( 1.178, -11.514, 0.493) ( 1.178, -11.500, 0.493) ( 0.02, 0.12, 0.00) 177: angle ( 6.250, 1.025, 8.968) ( 6.252, 1.025, 8.970) ( 0.04, 0.00, 0.02) 177: torsion ( 0.695, -0.077, -3.453) ( 0.695, -0.077, -3.453) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.325, 1.329, -2.927) ( -2.325, 1.329, -2.927) ( 0.01, 0.00, 0.00) 177: electro ( 0.121, 0.084, -0.051) ( 0.121, 0.084, -0.051) ( 0.00, 0.00, 0.00) 177: 68 ( 0.482, 2.947, 13.576) ( 0.486, 2.950, 13.588) ( 0.18, 0.12, 0.09) 177: bond ( -4.784, 4.778, 14.747) ( -4.782, 4.780, 14.759) ( 0.03, 0.03, 0.08) 177: angle ( 8.501, -1.938, 3.382) ( 8.503, -1.936, 3.382) ( 0.03, 0.10, 0.01) 177: torsion ( 0.482, -4.936, 1.755) ( 0.482, -4.936, 1.755) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.760, 4.943, -6.294) ( -3.759, 4.943, -6.294) ( 0.00, 0.00, 0.00) 177: electro ( 0.042, 0.099, -0.014) ( 0.042, 0.099, -0.014) ( 0.00, 0.00, 0.00) 177: 69 ( 9.153, -3.697, -10.224) ( 9.158, -3.692, -10.214) ( 0.05, 0.15, 0.09) 177: bond ( 0.831, -0.975, -1.503) ( 0.834, -0.971, -1.495) ( 0.21, 0.34, 0.54) 177: angle ( 2.396, -12.562, 9.494) ( 2.397, -12.560, 9.495) ( 0.08, 0.02, 0.01) 177: torsion ( 5.617, -2.100, 4.496) ( 5.617, -2.100, 4.496) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.258, 12.064, -22.714) ( 0.259, 12.064, -22.714) ( 0.02, 0.00, 0.00) 177: electro ( 0.051, -0.125, 0.004) ( 0.051, -0.125, 0.004) ( 0.00, 0.00, 0.00) 177: 70 ( 7.709, -1.420, 13.480) ( 7.716, -1.417, 13.489) ( 0.09, 0.22, 0.07) 177: bond ( 9.230, -2.843, 12.603) ( 9.235, -2.843, 12.611) ( 0.05, 0.02, 0.07) 177: angle ( -0.993, -6.827, -0.813) ( -0.992, -6.825, -0.812) ( 0.15, 0.03, 0.06) 177: torsion ( -3.437, 2.418, 3.061) ( -3.437, 2.418, 3.061) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.924, 5.851, -1.469) ( 2.924, 5.851, -1.469) ( 0.01, 0.00, 0.00) 177: electro ( -0.015, -0.018, 0.098) ( -0.015, -0.018, 0.098) ( 0.00, 0.00, 0.00) 177: 71 ( 15.337, 0.468, -6.953) ( 15.349, 0.472, -6.949) ( 0.08, 0.18, 0.06) 177: bond ( 10.156, 4.115, -3.749) ( 10.167, 4.117, -3.748) ( 0.11, 0.04, 0.04) 177: angle ( -2.895, -13.080, -22.219) ( -2.894, -13.078, -22.217) ( 0.02, 0.01, 0.01) 177: torsion ( 0.311, -0.472, 0.325) ( 0.311, -0.472, 0.325) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.727, 10.056, 18.626) ( 7.727, 10.056, 18.626) ( 0.00, 0.00, 0.00) 177: electro ( 0.039, -0.151, 0.065) ( 0.039, -0.151, 0.065) ( 0.00, 0.00, 0.00) 177: 72 ( -2.716, 3.451, -11.879) ( -2.708, 3.454, -11.870) ( 0.29, 0.08, 0.07) 177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) 177: angle ( 16.316, -1.564, -15.037) ( 16.317, -1.562, -15.036) ( 0.01, 0.13, 0.01) 177: torsion ( 0.522, 0.865, -0.245) ( 0.522, 0.865, -0.245) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asm_rga.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) 177: 73 ( -1.977, -8.183, -0.263) ( -1.974, -8.169, -0.260) ( 0.12, 0.17, 0.07) 177: bond ( 0.203, -1.906, 0.142) ( 0.203, -1.892, 0.142) ( 0.00, 0.73, 0.00) 177: angle ( 11.906, 0.081, -15.902) ( 11.908, 0.081, -15.899) ( 0.02, 0.00, 0.02) 177: torsion ( -0.518, -0.066, -0.135) ( -0.518, -0.066, -0.135) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.619, -6.139, 15.500) (-13.619, -6.139, 15.500) ( 0.00, 0.00, 0.00) 177: electro ( 0.052, -0.154, 0.131) ( 0.052, -0.154, 0.131) ( 0.00, 0.00, 0.00) 177: 74 ( -9.261, 1.471, -4.775) ( -9.256, 1.473, -4.764) ( 0.06, 0.14, 0.21) 177: bond ( -3.300, -2.275, -4.913) ( -3.296, -2.273, -4.904) ( 0.13, 0.09, 0.19) 177: angle ( -0.706, -0.289, 0.607) ( -0.705, -0.289, 0.608) ( 0.08, 0.01, 0.05) 177: torsion ( -2.796, 5.459, -0.652) ( -2.796, 5.459, -0.652) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -2.459, -1.424, 0.183) ( -2.459, -1.424, 0.183) ( 0.00, 0.00, 0.00) 177: ok 22 # gradients 177: ok 23 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (243.435, -129.883, 97.853) (243.468, -129.847, 97.862) ( 0.01, 0.03, 0.01) 177: bond ( 13.714, -161.918, 57.015) ( 13.737, -161.892, 57.019) ( 0.16, 0.02, 0.01) 177: angle (241.825, 42.374, 40.057) (241.835, 42.383, 40.058) ( 0.00, 0.02, 0.00) 177: torsion ( 1.708, -1.592, 0.535) ( 1.708, -1.591, 0.539) ( 0.03, 0.05, 0.24) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.823, -7.893, -0.106) (-14.823, -7.893, -0.106) ( 0.00, 0.00, 0.00) 177: electro ( 1.012, -0.854, 0.352) ( 1.012, -0.854, 0.352) ( 0.00, 0.00, 0.00) 177: 2 (-213.165, 239.894, -122.837) (-213.131, 239.930, -122.828) ( 0.02, 0.01, 0.01) 177: bond ( 41.916, 143.345, -37.441) ( 41.937, 143.373, -37.437) ( 0.05, 0.02, 0.01) 177: angle (-253.888, 71.912, -100.043) (-253.878, 71.918, -100.043) ( 0.00, 0.01, 0.00) 177: torsion ( -6.134, 7.270, 24.251) ( -6.134, 7.271, 24.255) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.565, 18.251, -9.760) ( 5.566, 18.252, -9.761) ( 0.02, 0.00, 0.00) 177: electro ( -0.624, -0.884, 0.157) ( -0.624, -0.884, 0.157) ( 0.00, 0.00, 0.00) 177: 3 (-150.025, 122.428, -24.536) (-149.990, 122.475, -24.531) ( 0.02, 0.04, 0.02) 177: bond (-100.738, 108.256, -17.186) (-100.713, 108.294, -17.185) ( 0.02, 0.04, 0.01) 177: angle (-47.166, 14.804, -4.640) (-47.156, 14.813, -4.640) ( 0.02, 0.06, 0.02) 177: torsion ( -1.343, 3.194, -3.831) ( -1.343, 3.194, -3.828) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.737, 0.521, -2.281) ( -6.737, 0.521, -2.281) ( 0.00, 0.01, 0.00) 177: electro ( 5.959, -4.347, 3.403) ( 5.959, -4.347, 3.403) ( 0.00, 0.00, 0.00) 177: 4 ( 9.643, -88.299, 28.696) ( 9.675, -88.259, 28.708) ( 0.33, 0.05, 0.04) 177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) 177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) 177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aso_spx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asp_rgc.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) 177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) 177: 5 (-20.852, 34.625, -37.259) (-20.847, 34.648, -37.253) ( 0.02, 0.07, 0.01) 177: bond ( 1.606, 57.568, -25.196) ( 1.606, 57.591, -25.191) ( 0.02, 0.04, 0.02) 177: angle (-24.563, -1.326, -4.597) (-24.559, -1.326, -4.597) ( 0.02, 0.00, 0.01) 177: torsion ( 3.709, -8.418, -19.008) ( 3.709, -8.418, -19.008) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.625, -10.274, 7.171) (-12.624, -10.274, 7.171) ( 0.01, 0.00, 0.00) 177: electro ( 11.021, -2.925, 4.371) ( 11.021, -2.925, 4.371) ( 0.00, 0.00, 0.00) 177: 6 (-387.995, 95.745, -78.809) (-387.959, 95.780, -78.800) ( 0.01, 0.04, 0.01) 177: bond (-170.923, 156.286, -74.681) (-170.899, 156.312, -74.678) ( 0.01, 0.02, 0.00) 177: angle (-219.890, -40.280, -20.904) (-219.880, -40.272, -20.903) ( 0.00, 0.02, 0.00) 177: torsion ( -1.343, 3.083, 6.957) ( -1.343, 3.084, 6.962) ( 0.00, 0.02, 0.06) 177: oop ( -0.005, 0.013, 0.040) ( -0.005, 0.013, 0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 3.646, -22.596, 9.528) ( 3.647, -22.596, 9.528) ( 0.03, 0.00, 0.00) 177: electro ( 0.521, -0.761, 0.251) ( 0.521, -0.761, 0.251) ( 0.00, 0.00, 0.00) 177: 7 (173.034, -205.670, 88.803) (173.075, -205.632, 88.813) ( 0.02, 0.02, 0.01) 177: bond (-30.994, 23.260, -12.018) (-30.963, 23.288, -12.014) ( 0.10, 0.12, 0.04) 177: angle (209.295, -246.958, 102.767) (209.304, -246.949, 102.766) ( 0.00, 0.00, 0.00) 177: torsion ( -0.848, 0.390, 3.384) ( -0.847, 0.391, 3.389) ( 0.01, 0.02, 0.16) 177: oop ( -0.064, 0.173, 0.491) ( -0.064, 0.173, 0.491) ( 0.00, 0.00, 0.00) 177: vdw ( -5.122, 18.379, -6.122) ( -5.121, 18.379, -6.122) ( 0.02, 0.00, 0.00) 177: electro ( 0.767, -0.914, 0.302) ( 0.767, -0.914, 0.302) ( 0.00, 0.00, 0.00) 177: 8 (176.395, 20.267, 22.152) (176.428, 20.297, 22.159) ( 0.02, 0.15, 0.03) 177: bond (126.293, -50.819, 33.089) (126.321, -50.798, 33.091) ( 0.02, 0.04, 0.01) 177: angle ( 34.480, 88.092, -24.751) ( 34.485, 88.100, -24.750) ( 0.01, 0.01, 0.00) 177: torsion ( -0.863, 2.056, 6.381) ( -0.863, 2.057, 6.384) ( 0.00, 0.02, 0.05) 177: oop ( 0.045, -0.120, -0.365) ( 0.045, -0.120, -0.364) ( 0.00, 0.00, 0.02) 177: vdw ( 16.167, -19.067, 7.814) ( 16.168, -19.066, 7.814) ( 0.00, 0.00, 0.00) 177: electro ( 0.272, 0.124, -0.016) ( 0.272, 0.124, -0.016) ( 0.00, 0.00, 0.00) 177: 9 (239.894, -72.401, -15.239) (239.924, -72.370, -15.231) ( 0.01, 0.04, 0.05) 177: bond (123.035, -74.312, 32.669) (123.062, -74.290, 32.673) ( 0.02, 0.03, 0.01) 177: angle (106.566, -15.151, -14.452) (106.568, -15.143, -14.450) ( 0.00, 0.05, 0.01) 177: torsion ( 4.251, -6.973, -25.732) ( 4.251, -6.973, -25.729) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.962, 16.449, -7.787) ( -0.962, 16.450, -7.787) ( 0.01, 0.00, 0.00) 177: electro ( 7.003, 7.586, 0.063) ( 7.003, 7.586, 0.063) ( 0.00, 0.00, 0.00) 177: 10 (-213.303, 251.697, -120.074) (-213.267, 251.729, -120.066) ( 0.02, 0.01, 0.01) 177: bond (-198.774, -33.489, -14.358) (-198.745, -33.469, -14.355) ( 0.01, 0.06, 0.02) 177: angle (-15.676, 272.089, -97.794) (-15.670, 272.098, -97.793) ( 0.04, 0.00, 0.00) 177: torsion ( -0.557, 1.730, 5.848) ( -0.557, 1.730, 5.851) ( 0.00, 0.03, 0.06) 177: oop ( 0.191, -0.578, -1.569) ( 0.191, -0.578, -1.569) ( 0.00, 0.00, 0.04) 177: vdw ( 1.608, 11.677, -12.164) ( 1.609, 11.678, -12.164) ( 0.03, 0.01, 0.00) 177: electro ( -0.095, 0.269, -0.036) ( -0.095, 0.269, -0.036) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ath_3ea.sdf 177: 11 ( 91.395, -97.429, 11.923) ( 91.433, -97.396, 11.930) ( 0.04, 0.03, 0.06) 177: bond (205.126, -17.769, 30.132) (205.153, -17.743, 30.136) ( 0.01, 0.15, 0.01) 177: angle (-127.916, -87.978, -9.803) (-127.906, -87.973, -9.802) ( 0.01, 0.01, 0.01) 177: torsion ( -0.628, 0.279, -5.824) ( -0.628, 0.280, -5.821) ( 0.01, 0.01, 0.05) 177: oop ( -0.028, 0.097, 0.238) ( -0.028, 0.097, 0.238) ( 0.00, 0.00, 0.00) 177: vdw ( 14.867, 8.063, -2.849) ( 14.868, 8.063, -2.849) ( 0.00, 0.00, 0.00) 177: electro ( -0.027, -0.120, 0.028) ( -0.027, -0.120, 0.028) ( 0.00, 0.00, 0.00) 177: 12 ( -9.502, -5.347, 2.856) ( -9.497, -5.334, 2.859) ( 0.04, 0.24, 0.10) 177: bond ( -0.172, -3.228, 1.215) ( -0.171, -3.216, 1.217) ( 0.00, 0.39, 0.15) 177: angle (-17.373, 0.415, -1.350) (-17.370, 0.415, -1.350) ( 0.02, 0.00, 0.01) 177: torsion ( -0.986, 2.554, 6.610) ( -0.986, 2.555, 6.611) ( 0.00, 0.00, 0.01) 177: oop ( -0.068, 0.230, 0.598) ( -0.068, 0.230, 0.598) ( 0.00, 0.00, 0.01) 177: vdw ( 8.319, -3.681, -4.283) ( 8.320, -3.681, -4.283) ( 0.01, 0.00, 0.00) 177: electro ( 0.778, -1.637, 0.066) ( 0.778, -1.637, 0.066) ( 0.00, 0.00, 0.00) 177: 13 ( 35.280, -2.720, 5.343) ( 35.316, -2.686, 5.352) ( 0.10, 1.28, 0.16) 177: bond (-17.572, 68.840, -24.748) (-17.546, 68.867, -24.745) ( 0.15, 0.04, 0.01) 177: angle ( 53.028, -48.241, 22.126) ( 53.038, -48.234, 22.127) ( 0.02, 0.02, 0.00) 177: torsion ( 0.215, -1.026, -3.228) ( 0.215, -1.025, -3.224) ( 0.00, 0.04, 0.12) 177: oop ( -0.098, 0.247, 0.753) ( -0.098, 0.247, 0.754) ( 0.00, 0.00, 0.05) 177: vdw ( 4.357, -19.538, 9.903) ( 4.358, -19.538, 9.903) ( 0.02, 0.00, 0.00) 177: electro ( -4.650, -3.002, 0.537) ( -4.650, -3.002, 0.537) ( 0.00, 0.00, 0.00) 177: 14 ( 4.875, -2.048, 1.248) ( 4.878, -2.035, 1.250) ( 0.05, 0.64, 0.17) 177: bond ( -0.012, -0.862, 0.280) ( -0.012, -0.849, 0.281) ( 0.00, 1.12, 0.04) 177: angle ( -5.352, -0.132, -0.628) ( -5.350, -0.132, -0.628) ( 0.03, 0.00, 0.00) 177: torsion ( -0.024, 0.064, 0.192) ( -0.024, 0.064, 0.193) ( 0.00, 0.00, 0.01) 177: oop ( -0.006, 0.017, 0.051) ( -0.006, 0.017, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 11.767, -1.427, 1.446) ( 11.768, -1.427, 1.446) ( 0.00, 0.00, 0.00) 177: electro ( -1.497, 0.293, -0.093) ( -1.497, 0.293, -0.093) ( 0.00, 0.00, 0.00) 177: 15 (-29.961, -53.287, 21.519) (-29.949, -53.279, 21.521) ( 0.04, 0.01, 0.01) 177: bond ( 5.687, -3.544, 1.953) ( 5.698, -3.540, 1.954) ( 0.18, 0.11, 0.06) 177: angle ( 17.524, 24.913, -5.968) ( 17.525, 24.915, -5.968) ( 0.01, 0.01, 0.00) 177: torsion ( 0.283, -0.691, -2.078) ( 0.283, -0.691, -2.077) ( 0.00, 0.01, 0.04) 177: oop ( 0.033, -0.079, -0.240) ( 0.033, -0.079, -0.240) ( 0.00, 0.00, 0.00) 177: vdw (-55.285, -74.520, 28.523) (-55.284, -74.518, 28.523) ( 0.00, 0.00, 0.00) 177: electro ( 1.796, 0.634, -0.671) ( 1.796, 0.634, -0.671) ( 0.00, 0.00, 0.00) 177: 16 (-93.458, -78.831, 108.133) (-93.427, -78.805, 108.145) ( 0.03, 0.03, 0.01) 177: bond (-86.251, -62.985, 59.792) (-86.227, -62.966, 59.798) ( 0.03, 0.03, 0.01) 177: angle ( -0.284, -9.354, 55.228) ( -0.278, -9.346, 55.233) ( 0.19, 0.08, 0.01) 177: torsion ( 4.732, -8.367, -0.701) ( 4.732, -8.367, -0.701) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.001, -3.425, -2.168) ( -9.000, -3.425, -2.168) ( 0.00, 0.01, 0.00) 177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00) 177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03) 177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ati_ihu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ato_myq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2awh_vca.sdf 177: angle (-30.431, 50.753, 66.157) (-30.424, 50.763, 66.167) ( 0.02, 0.02, 0.01) 177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.500, 10.680, -5.146) (-14.499, 10.680, -5.146) ( 0.00, 0.00, 0.00) 177: electro ( -0.274, 0.538, -0.223) ( -0.274, 0.538, -0.223) ( 0.00, 0.00, 0.00) 177: 18 ( 18.743, 7.225, 1.367) ( 18.754, 7.232, 1.371) ( 0.06, 0.09, 0.24) 177: bond ( 9.683, -6.296, 4.710) ( 9.691, -6.292, 4.713) ( 0.09, 0.06, 0.05) 177: angle ( 5.877, 8.285, -1.025) ( 5.878, 8.287, -1.024) ( 0.02, 0.03, 0.02) 177: torsion ( -0.696, 0.896, 2.626) ( -0.696, 0.896, 2.627) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.432, 9.448, -6.296) ( 9.433, 9.448, -6.296) ( 0.00, 0.01, 0.00) 177: electro ( -5.553, -5.108, 1.352) ( -5.553, -5.108, 1.352) ( 0.00, 0.00, 0.00) 177: 19 ( 31.262, -3.433, -23.037) ( 31.290, -3.405, -23.010) ( 0.09, 0.81, 0.12) 177: bond ( 16.659, -41.413, -39.745) ( 16.677, -41.394, -39.726) ( 0.11, 0.05, 0.05) 177: angle ( 28.813, 16.760, 6.269) ( 28.822, 16.768, 6.277) ( 0.03, 0.05, 0.12) 177: torsion ( -4.337, 6.828, -5.077) ( -4.337, 6.828, -5.077) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.694, 14.431, 15.138) ( -9.693, 14.431, 15.138) ( 0.01, 0.00, 0.00) 177: electro ( -0.179, -0.038, 0.379) ( -0.179, -0.038, 0.379) ( 0.00, 0.00, 0.00) 177: 20 ( 34.360, 72.561, -31.770) ( 34.388, 72.590, -31.743) ( 0.08, 0.04, 0.08) 177: bond (-32.639, 38.555, -3.353) (-32.621, 38.574, -3.334) ( 0.06, 0.05, 0.56) 177: angle ( 15.456, 2.881, -6.003) ( 15.465, 2.891, -5.996) ( 0.06, 0.32, 0.13) 177: torsion ( 1.494, -0.570, 7.900) ( 1.494, -0.570, 7.900) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 50.194, 32.876, -30.506) ( 50.194, 32.877, -30.505) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, -1.181, 0.192) ( -0.145, -1.181, 0.192) ( 0.00, 0.00, 0.00) 177: 21 ( 1.450, -13.355, -5.871) ( 1.461, -13.349, -5.869) ( 0.73, 0.05, 0.04) 177: bond ( 6.671, -4.488, 0.587) ( 6.681, -4.484, 0.587) ( 0.14, 0.10, 0.01) 177: angle (-10.824, -17.938, -13.829) (-10.823, -17.936, -13.827) ( 0.01, 0.01, 0.02) 177: torsion ( 0.092, 0.258, 0.924) ( 0.092, 0.258, 0.924) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.370, 8.090, 5.502) ( 5.371, 8.090, 5.502) ( 0.00, 0.00, 0.00) 177: electro ( 0.140, 0.723, 0.945) ( 0.140, 0.723, 0.945) ( 0.00, 0.00, 0.00) 177: 22 ( 5.351, 0.480, -12.277) ( 5.353, 0.484, -12.264) ( 0.04, 0.18, 0.11) 177: bond ( -1.188, 4.315, -13.803) ( -1.188, 4.316, -13.790) ( 0.01, 0.03, 0.09) 177: angle ( 6.627, -4.394, -1.946) ( 6.629, -4.392, -1.946) ( 0.03, 0.05, 0.01) 177: torsion ( 0.961, -1.516, -0.557) ( 0.961, -1.516, -0.557) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.463, 1.716, 3.044) ( -1.463, 1.716, 3.044) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.359, 0.986) ( 0.414, 0.359, 0.986) ( 0.00, 0.00, 0.00) 177: 23 ( -9.348, 66.052, 6.198) ( -9.321, 66.080, 6.225) ( 0.29, 0.04, 0.42) 177: bond (-15.976, -14.308, 0.725) (-15.958, -14.290, 0.743) ( 0.12, 0.12, 1.33) 177: angle ( 7.263, 52.187, 0.459) ( 7.272, 52.196, 0.467) ( 0.12, 0.02, 0.34) 177: torsion ( 1.357, 4.220, -1.018) ( 1.357, 4.220, -1.017) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax7_fhm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax9_bhm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay1_ahc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay2_cxp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay3_mpp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay4_ppt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay6_3ib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay7_clt.sdf 177: vdw ( -2.052, 23.747, 5.943) ( -2.052, 23.748, 5.943) ( 0.00, 0.00, 0.00) 177: electro ( 0.060, 0.205, 0.089) ( 0.060, 0.205, 0.089) ( 0.00, 0.00, 0.00) 177: 24 ( -3.458, 6.379, 4.175) ( -3.455, 6.388, 4.182) ( 0.08, 0.14, 0.18) 177: bond ( 0.248, 7.426, 6.618) ( 0.248, 7.434, 6.624) ( 0.00, 0.11, 0.09) 177: angle (-12.472, -2.222, 2.957) (-12.469, -2.221, 2.959) ( 0.02, 0.04, 0.04) 177: torsion ( 0.579, -0.504, 0.544) ( 0.579, -0.504, 0.544) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.907, 3.337, -6.670) ( 7.908, 3.337, -6.670) ( 0.00, 0.00, 0.00) 177: electro ( 0.279, -1.658, 0.725) ( 0.279, -1.658, 0.725) ( 0.00, 0.00, 0.00) 177: 25 ( 47.600, -21.511, -33.250) ( 47.628, -21.483, -33.223) ( 0.06, 0.13, 0.08) 177: bond (-16.280, -4.390, 5.193) (-16.262, -4.372, 5.211) ( 0.11, 0.42, 0.35) 177: angle ( 40.624, -7.126, -26.096) ( 40.633, -7.117, -26.088) ( 0.02, 0.12, 0.03) 177: torsion ( 3.611, 0.746, -2.747) ( 3.611, 0.746, -2.747) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.431, -10.560, -9.544) ( 19.431, -10.560, -9.543) ( 0.00, 0.00, 0.00) 177: electro ( 0.215, -0.181, -0.055) ( 0.215, -0.181, -0.055) ( 0.00, 0.00, 0.00) 177: 26 ( 5.897, 17.008, -6.176) ( 5.900, 17.013, -6.164) ( 0.06, 0.03, 0.19) 177: bond ( -2.112, 4.629, -11.095) ( -2.112, 4.631, -11.083) ( 0.02, 0.04, 0.10) 177: angle (-11.054, -0.117, 2.057) (-11.051, -0.115, 2.058) ( 0.02, 0.02, 0.02) 177: torsion ( -0.718, 1.139, 0.613) ( -0.718, 1.140, 0.613) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.610, 13.361, 1.940) ( 19.610, 13.361, 1.940) ( 0.00, 0.00, 0.00) 177: electro ( 0.171, -2.004, 0.309) ( 0.171, -2.004, 0.309) ( 0.00, 0.00, 0.00) 177: 27 (-46.185, -30.348, -10.099) (-46.161, -30.324, -10.085) ( 0.05, 0.08, 0.13) 177: bond ( -9.157, -5.246, -10.804) ( -9.139, -5.228, -10.797) ( 0.20, 0.34, 0.06) 177: angle (-45.617, -31.019, -1.758) (-45.611, -31.014, -1.751) ( 0.01, 0.02, 0.35) 177: torsion ( -5.884, -3.666, -0.502) ( -5.884, -3.666, -0.501) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 12.543, 7.362, 1.613) ( 12.543, 7.362, 1.613) ( 0.00, 0.00, 0.00) 177: electro ( 1.930, 2.221, 1.352) ( 1.930, 2.221, 1.352) ( 0.00, 0.00, 0.00) 177: 28 ( -0.909, -12.252, 5.767) ( -0.906, -12.248, 5.779) ( 0.28, 0.03, 0.21) 177: bond ( 1.926, -4.995, 11.194) ( 1.926, -4.992, 11.206) ( 0.02, 0.05, 0.10) 177: angle ( -0.582, -7.258, -3.133) ( -0.579, -7.256, -3.133) ( 0.15, 0.02, 0.01) 177: torsion ( -0.574, -4.249, -1.795) ( -0.574, -4.249, -1.795) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.864, 3.876, -0.368) ( -0.864, 3.876, -0.368) ( 0.00, 0.00, 0.00) 177: electro ( -0.815, 0.373, -0.131) ( -0.815, 0.373, -0.131) ( 0.00, 0.00, 0.00) 177: 29 ( -1.215, -6.423, -1.688) ( -1.213, -6.414, -1.680) ( 0.23, 0.14, 0.43) 177: bond ( -0.358, -5.027, -4.340) ( -0.358, -5.019, -4.334) ( 0.00, 0.16, 0.14) 177: angle ( -0.867, -3.780, 4.445) ( -0.864, -3.779, 4.447) ( 0.23, 0.02, 0.03) 177: torsion ( 0.009, 1.724, -1.997) ( 0.009, 1.724, -1.997) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00) 177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay8_4tb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay9_5pv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayp_43a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayw_ono.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2az5_307.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azr_982.sdf 177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00) 177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05) 177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.142, 0.376, -0.048) ( 0.142, 0.376, -0.048) ( 0.00, 0.00, 0.00) 177: electro ( 0.286, -1.007, -0.241) ( 0.286, -1.007, -0.241) ( 0.00, 0.00, 0.00) 177: 31 ( -8.087, -2.126, 10.829) ( -8.084, -2.122, 10.842) ( 0.03, 0.18, 0.12) 177: bond ( 1.295, -3.749, 11.836) ( 1.296, -3.748, 11.849) ( 0.02, 0.04, 0.11) 177: angle ( -7.992, 2.748, 1.743) ( -7.990, 2.750, 1.744) ( 0.03, 0.08, 0.01) 177: torsion ( -3.829, 1.331, 0.840) ( -3.829, 1.331, 0.840) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.640, -1.381, -2.928) ( 2.640, -1.381, -2.928) ( 0.00, 0.00, 0.00) 177: electro ( -0.202, -1.073, -0.663) ( -0.202, -1.073, -0.663) ( 0.00, 0.00, 0.00) 177: 32 ( 3.782, -2.362, 12.697) ( 3.792, -2.354, 12.701) ( 0.25, 0.34, 0.03) 177: bond ( -2.410, -2.075, 1.208) ( -2.402, -2.069, 1.210) ( 0.34, 0.30, 0.17) 177: angle ( 2.377, 0.318, 5.268) ( 2.378, 0.320, 5.269) ( 0.04, 0.06, 0.02) 177: torsion ( 3.459, -0.401, 6.184) ( 3.460, -0.401, 6.184) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.196, -0.114, -0.019) ( -0.196, -0.114, -0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.552, -0.089, 0.057) ( 0.552, -0.089, 0.057) ( 0.00, 0.00, 0.00) 177: 33 ( 14.707, 15.392, 24.561) ( 14.712, 15.418, 24.561) ( 0.03, 0.17, 0.00) 177: bond ( 2.460, 14.832, -0.289) ( 2.461, 14.859, -0.288) ( 0.03, 0.18, 0.00) 177: angle ( 44.102, -7.196, 5.657) ( 44.106, -7.196, 5.657) ( 0.01, 0.00, 0.00) 177: torsion ( -3.348, 1.119, 29.067) ( -3.348, 1.119, 29.067) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-13.195, -1.613, -5.003) (-13.195, -1.613, -5.003) ( 0.00, 0.00, 0.00) 177: electro (-15.312, 8.249, -4.872) (-15.312, 8.249, -4.872) ( 0.00, 0.00, 0.00) 177: 34 ( 90.156, -169.662, 6.911) ( 90.180, -169.641, 6.913) ( 0.03, 0.01, 0.03) 177: bond (113.119, -119.745, 19.428) (113.140, -119.731, 19.429) ( 0.02, 0.01, 0.01) 177: angle ( 20.434, -27.807, 4.485) ( 20.435, -27.801, 4.485) ( 0.01, 0.02, 0.01) 177: torsion ( 2.332, -0.887, -19.412) ( 2.332, -0.887, -19.411) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-42.736, -28.761, 6.436) (-42.735, -28.761, 6.436) ( 0.00, 0.00, 0.00) 177: electro ( -2.992, 7.539, -4.026) ( -2.992, 7.539, -4.026) ( 0.00, 0.00, 0.00) 177: 35 ( 2.054, 31.026, -2.404) ( 2.065, 31.033, -2.403) ( 0.51, 0.02, 0.03) 177: bond ( 17.628, 13.996, 1.112) ( 17.637, 14.002, 1.112) ( 0.05, 0.04, 0.01) 177: angle (-21.183, 26.990, -3.906) (-21.182, 26.991, -3.906) ( 0.00, 0.00, 0.00) 177: torsion ( 0.171, -0.091, -1.558) ( 0.171, -0.091, -1.558) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( 5.438, -9.868, 1.948) ( 5.438, -9.868, 1.948) ( 0.00, 0.00, 0.00) 177: 36 ( 19.874, -0.962, -15.567) ( 19.910, -0.941, -15.541) ( 0.18, 2.01, 0.17) 177: bond ( 20.777, -25.063, -11.073) ( 20.805, -25.050, -11.056) ( 0.13, 0.05, 0.15) 177: angle ( 2.785, 15.055, -3.975) ( 2.794, 15.063, -3.965) ( 0.31, 0.06, 0.25) 177: torsion ( -5.968, 1.304, -1.007) ( -5.968, 1.303, -1.007) ( 0.00, 0.03, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.063, 8.544, 0.466) ( 2.063, 8.544, 0.466) ( 0.00, 0.00, 0.00) 177: electro ( 0.216, -0.802, 0.022) ( 0.216, -0.802, 0.022) ( 0.00, 0.00, 0.00) 177: 37 ( -5.930, -4.258, -25.737) ( -5.904, -4.232, -25.705) ( 0.43, 0.61, 0.13) 177: bond ( -2.461, -26.438, -16.460) ( -2.444, -26.421, -16.438) ( 0.72, 0.07, 0.13) 177: angle ( -1.129, 12.699, -13.147) ( -1.122, 12.708, -13.137) ( 0.68, 0.07, 0.08) 177: torsion ( 4.307, 3.398, 2.906) ( 4.307, 3.398, 2.906) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.798, 6.828, 1.015) ( -6.798, 6.828, 1.015) ( 0.00, 0.00, 0.00) 177: electro ( 0.152, -0.745, -0.051) ( 0.152, -0.745, -0.051) ( 0.00, 0.00, 0.00) 177: 38 ( 1.190, 5.045, -6.234) ( 1.194, 5.051, -6.225) ( 0.39, 0.12, 0.13) 177: bond ( -2.309, 4.051, -4.780) ( -2.307, 4.057, -4.773) ( 0.07, 0.13, 0.15) 177: angle ( 1.551, 1.029, 0.123) ( 1.554, 1.029, 0.124) ( 0.19, 0.07, 0.01) 177: torsion ( 3.107, -0.067, -1.559) ( 3.106, -0.067, -1.559) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.931, -0.156, 0.009) ( -0.931, -0.156, 0.009) ( 0.00, 0.00, 0.00) 177: electro ( -0.227, 0.189, -0.027) ( -0.227, 0.189, -0.027) ( 0.00, 0.00, 0.00) 177: 39 ( -2.417, -7.673, 6.179) ( -2.408, -7.670, 6.186) ( 0.35, 0.04, 0.13) 177: bond ( -4.552, -1.713, 4.541) ( -4.546, -1.712, 4.548) ( 0.15, 0.05, 0.15) 177: angle ( 1.497, -7.841, -1.454) ( 1.498, -7.839, -1.453) ( 0.12, 0.02, 0.08) 177: torsion ( 2.759, -1.370, 2.242) ( 2.759, -1.370, 2.242) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.001, 3.070, 0.732) ( -2.001, 3.070, 0.732) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.181, 0.117) ( -0.119, 0.181, 0.117) ( 0.00, 0.00, 0.00) 177: 40 ( 2.495, 5.396, -5.771) ( 2.500, 5.404, -5.765) ( 0.21, 0.15, 0.09) 177: bond ( 3.908, 5.356, -3.020) ( 3.913, 5.364, -3.017) ( 0.11, 0.15, 0.08) 177: angle ( -1.013, 0.507, -0.412) ( -1.012, 0.508, -0.409) ( 0.12, 0.03, 0.12) 177: torsion ( -1.277, -0.746, -2.982) ( -1.277, -0.746, -2.982) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.905, 0.007, 0.589) ( 0.905, 0.007, 0.589) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, 0.272, 0.054) ( -0.029, 0.272, 0.054) ( 0.00, 0.00, 0.00) 177: 41 ( -0.002, -4.405, 6.787) ( 0.000, -4.402, 6.801) ( 0.00, 0.06, 0.20) 177: bond ( 1.119, -0.900, 5.841) ( 1.120, -0.900, 5.855) ( 0.04, 0.03, 0.23) 177: angle ( 0.861, -2.684, -0.577) ( 0.863, -2.682, -0.577) ( 0.19, 0.09, 0.00) 177: torsion ( -2.950, -2.613, 0.162) ( -2.950, -2.613, 0.162) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.125, 1.757, 1.262) ( 1.125, 1.757, 1.262) ( 0.00, 0.00, 0.00) 177: electro ( -0.157, 0.035, 0.098) ( -0.157, 0.035, 0.098) ( 0.00, 0.00, 0.00) 177: 42 ( 8.231, -46.377, 3.047) ( 8.233, -46.373, 3.061) ( 0.03, 0.01, 0.43) 177: bond ( -1.187, -0.100, 3.673) ( -1.186, -0.100, 3.686) ( 0.12, 0.00, 0.36) 177: angle ( 9.928, -50.673, 1.815) ( 9.929, -50.669, 1.815) ( 0.01, 0.01, 0.00) 177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00) 178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) 178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) 178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) 178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) 178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) 178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) 178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) 178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) 178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) 178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) 178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) 178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) 178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) 178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) 178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) 178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 18 # gradients 178: ok 19 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) 178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) 178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) 178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) 178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) 178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) 178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) 178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) 178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) 178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) 177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00) 177: ok 24 # gradients 177: ok 25 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 15.644, 125.382, 8.490) ( 15.677, 125.410, 8.493) ( 0.22, 0.02, 0.04) 177: bond ( 17.373, 73.022, 6.267) ( 17.401, 73.042, 6.267) ( 0.16, 0.03, 0.01) 177: angle ( -2.709, 52.504, 2.697) ( -2.703, 52.513, 2.697) ( 0.24, 0.02, 0.00) 177: torsion ( 0.078, 0.026, -0.588) ( 0.078, 0.026, -0.585) ( 0.00, 0.00, 0.19) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.913, -0.143, 0.026) ( 0.913, -0.143, 0.026) ( 0.00, 0.00, 0.00) 177: electro ( -0.012, -0.028, 0.089) ( -0.012, -0.028, 0.089) ( 0.00, 0.00, 0.00) 177: 2 ( 3.413, 2.349, 0.643) ( 3.448, 2.385, 0.649) ( 1.02, 1.53, 0.40) 177: bond (-27.832, -25.792, -4.889) (-27.806, -25.765, -4.889) ( 0.09, 0.10, 0.01) 177: angle ( 31.946, 28.998, 6.175) ( 31.954, 29.007, 6.174) ( 0.03, 0.03, 0.00) 177: torsion ( 0.090, 0.043, -0.861) ( 0.090, 0.043, -0.855) ( 0.00, 0.00, 0.50) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.935, -0.767, -0.059) ( -0.935, -0.767, -0.059) ( 0.01, 0.00, 0.00) 177: electro ( 0.144, -0.132, 0.277) ( 0.144, -0.132, 0.277) ( 0.00, 0.00, 0.00) 177: 3 (-60.076, -124.122, -11.442) (-60.041, -124.085, -11.437) ( 0.06, 0.03, 0.05) 177: bond ( -2.236, -32.032, -2.221) ( -2.211, -32.005, -2.221) ( 1.13, 0.08, 0.03) 177: angle (-35.495, -109.358, -13.161) (-35.486, -109.349, -13.161) ( 0.03, 0.01, 0.00) 177: torsion ( -0.728, -0.150, 6.625) ( -0.728, -0.150, 6.629) ( 0.01, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.763, 17.707, -2.867) (-21.763, 17.708, -2.867) ( 0.00, 0.00, 0.00) 177: electro ( 0.146, -0.289, 0.182) ( 0.146, -0.289, 0.182) ( 0.00, 0.00, 0.00) 177: 4 ( 69.645, 38.599, 20.809) ( 69.675, 38.633, 20.812) ( 0.04, 0.09, 0.02) 177: bond ( 80.610, 67.321, 13.988) ( 80.629, 67.349, 13.988) ( 0.02, 0.04, 0.00) 177: angle ( 13.985, -19.121, 10.319) ( 13.995, -19.114, 10.320) ( 0.07, 0.04, 0.01) 177: torsion ( -0.030, -0.023, -5.570) ( -0.030, -0.023, -5.568) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-24.861, -9.584, 2.033) (-24.861, -9.584, 2.033) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, 0.005, 0.038) ( -0.058, 0.005, 0.038) ( 0.00, 0.00, 0.00) 177: 5 (-65.626, 46.637, -7.647) (-65.598, 46.667, -7.621) ( 0.04, 0.06, 0.35) 177: bond ( 38.092, -28.282, -8.383) ( 38.111, -28.263, -8.364) ( 0.05, 0.07, 0.22) 177: angle (-83.340, 67.151, -0.747) (-83.331, 67.161, -0.740) ( 0.01, 0.02, 0.49) 177: torsion ( -0.408, 0.323, -5.983) ( -0.408, 0.323, -5.982) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-20.691, 6.854, 8.178) (-20.690, 6.854, 8.178) ( 0.00, 0.01, 0.00) 177: electro ( 0.721, 0.593, -0.712) ( 0.721, 0.593, -0.712) ( 0.00, 0.00, 0.00) 177: 6 (-84.995, -79.051, -15.103) (-84.981, -79.036, -15.103) ( 0.02, 0.02, 0.00) 177: bond (-74.810, -76.213, -12.570) (-74.799, -76.202, -12.571) ( 0.02, 0.01, 0.00) 177: angle ( -9.506, -4.523, -1.871) ( -9.504, -4.519, -1.871) ( 0.02, 0.07, 0.00) 177: torsion ( 0.115, 0.059, -0.989) ( 0.115, 0.059, -0.989) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.736, 1.636, -0.101) ( -0.735, 1.636, -0.101) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azz_tch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b00_gch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b03_tud.sdf 177: electro ( -0.058, -0.011, 0.428) ( -0.058, -0.011, 0.428) ( 0.00, 0.00, 0.00) 177: 7 ( 40.249, 17.933, 48.945) ( 40.274, 17.958, 48.958) ( 0.06, 0.14, 0.03) 177: bond ( 40.914, 20.980, 56.184) ( 40.932, 20.998, 56.189) ( 0.04, 0.09, 0.01) 177: angle (-15.006, 10.514, -13.322) (-14.999, 10.520, -13.316) ( 0.04, 0.06, 0.05) 177: torsion ( 2.866, -3.976, -5.494) ( 2.866, -3.976, -5.493) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 16.577, -2.819, 10.063) ( 16.578, -2.819, 10.063) ( 0.00, 0.01, 0.00) 177: electro ( -5.103, -6.765, 1.515) ( -5.103, -6.765, 1.515) ( 0.00, 0.00, 0.00) 177: 8 ( 12.564, -6.466, 0.379) ( 12.567, -6.454, 0.384) ( 0.02, 0.18, 0.18) 177: bond ( -0.079, -3.442, 1.689) ( -0.079, -3.431, 1.692) ( 0.00, 0.33, 0.16) 177: angle ( 28.794, -4.274, -7.318) ( 28.796, -4.274, -7.316) ( 0.01, 0.01, 0.03) 177: torsion ( 0.796, 0.380, 0.808) ( 0.796, 0.380, 0.808) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.254, 0.282, 7.059) (-17.253, 0.282, 7.059) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.588, -1.858) ( 0.307, 0.588, -1.858) ( 0.00, 0.00, 0.00) 177: 9 ( 11.619, -5.680, -13.501) ( 11.622, -5.677, -13.487) ( 0.03, 0.05, 0.10) 177: bond ( -2.283, -2.038, -14.456) ( -2.282, -2.038, -14.442) ( 0.02, 0.02, 0.09) 177: angle ( 19.832, -7.343, -2.099) ( 19.834, -7.341, -2.099) ( 0.01, 0.03, 0.00) 177: torsion ( -0.663, -0.886, 0.230) ( -0.663, -0.885, 0.230) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.080, 3.773, 2.609) ( -4.080, 3.773, 2.609) ( 0.00, 0.00, 0.00) 177: electro ( -1.186, 0.814, 0.214) ( -1.186, 0.814, 0.214) ( 0.00, 0.00, 0.00) 177: 10 ( 23.620, -63.059, 12.308) ( 23.648, -63.031, 12.335) ( 0.12, 0.04, 0.22) 177: bond (-19.896, 28.244, -15.298) (-19.878, 28.263, -15.280) ( 0.09, 0.07, 0.12) 177: angle ( 31.272, -66.499, 22.060) ( 31.282, -66.490, 22.068) ( 0.03, 0.01, 0.03) 177: torsion ( 1.847, -0.313, 1.869) ( 1.847, -0.313, 1.869) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 10.372, -24.536, 3.728) ( 10.372, -24.536, 3.728) ( 0.01, 0.00, 0.00) 177: electro ( 0.025, 0.045, -0.052) ( 0.025, 0.045, -0.052) ( 0.00, 0.00, 0.00) 177: 11 ( 41.115, 31.887, -3.911) ( 41.142, 31.915, -3.885) ( 0.07, 0.09, 0.66) 177: bond ( 43.968, -11.102, 3.079) ( 43.986, -11.083, 3.097) ( 0.04, 0.17, 0.60) 177: angle ( -1.014, 54.715, -13.618) ( -1.005, 54.724, -13.611) ( 0.92, 0.02, 0.05) 177: torsion ( -1.031, -0.193, 8.022) ( -1.031, -0.193, 8.023) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.822, -11.659, -1.434) ( -0.822, -11.658, -1.434) ( 0.00, 0.00, 0.00) 177: electro ( 0.014, 0.126, 0.040) ( 0.014, 0.126, 0.040) ( 0.00, 0.00, 0.00) 177: 12 ( 3.568, 15.659, -4.221) ( 3.576, 15.666, -4.218) ( 0.25, 0.05, 0.08) 177: bond ( -4.418, 3.835, 1.873) ( -4.410, 3.841, 1.875) ( 0.16, 0.14, 0.07) 177: angle ( 15.924, 23.570, -10.828) ( 15.925, 23.571, -10.826) ( 0.01, 0.01, 0.02) 177: torsion ( -1.226, -2.564, 2.369) ( -1.226, -2.564, 2.369) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.828, -8.424, 2.591) ( -6.828, -8.423, 2.591) ( 0.00, 0.00, 0.00) 177: electro ( 0.116, -0.758, -0.227) ( 0.116, -0.758, -0.227) ( 0.00, 0.00, 0.00) 177: 13 ( -7.792, 7.327, -12.878) ( -7.790, 7.330, -12.864) ( 0.03, 0.04, 0.11) 177: bond ( -1.370, -1.218, -16.275) ( -1.370, -1.218, -16.261) ( 0.01, 0.01, 0.09) 177: angle ( -7.318, 10.209, -0.149) ( -7.316, 10.212, -0.149) ( 0.03, 0.02, 0.00) 177: torsion ( -1.000, 4.473, -0.251) ( -1.000, 4.473, -0.251) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.157, -5.003, 3.406) ( 2.157, -5.003, 3.406) ( 0.00, 0.00, 0.00) 177: electro ( -0.261, -1.134, 0.390) ( -0.261, -1.134, 0.390) ( 0.00, 0.00, 0.00) 177: 14 ( 1.114, 2.225, 12.550) ( 1.117, 2.229, 12.563) ( 0.24, 0.19, 0.10) 177: bond ( -0.918, 5.582, 12.387) ( -0.918, 5.584, 12.399) ( 0.01, 0.04, 0.09) 177: angle ( 4.322, -6.752, 3.360) ( 4.325, -6.750, 3.361) ( 0.06, 0.03, 0.01) 177: torsion ( -1.605, 4.216, -2.018) ( -1.605, 4.216, -2.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.450, -1.094, -1.045) ( -0.449, -1.094, -1.045) ( 0.00, 0.00, 0.00) 177: electro ( -0.235, 0.273, -0.135) ( -0.235, 0.273, -0.135) ( 0.00, 0.00, 0.00) 177: 15 ( 0.602, 4.550, -10.731) ( 0.605, 4.559, -10.723) ( 0.18, 0.19, 0.07) 177: bond ( 2.067, 8.217, -7.378) ( 2.068, 8.225, -7.372) ( 0.03, 0.09, 0.08) 177: angle ( -3.740, 0.483, -0.510) ( -3.737, 0.484, -0.509) ( 0.06, 0.05, 0.06) 177: torsion ( 2.245, -3.016, -2.735) ( 2.245, -3.016, -2.735) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.402, -1.119, 0.139) ( 0.402, -1.119, 0.139) ( 0.00, 0.00, 0.00) 177: electro ( -0.373, -0.015, -0.247) ( -0.373, -0.015, -0.247) ( 0.00, 0.00, 0.00) 177: 16 (-12.334, -24.086, -1.982) (-12.320, -24.082, -1.981) ( 0.11, 0.02, 0.05) 177: bond ( -5.657, 1.477, -0.634) ( -5.643, 1.478, -0.634) ( 0.24, 0.06, 0.01) 177: angle ( -6.330, -25.114, -2.201) ( -6.330, -25.111, -2.201) ( 0.00, 0.01, 0.00) 177: torsion ( -0.132, -0.056, 1.045) ( -0.132, -0.056, 1.045) ( 0.00, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.071, -0.141, -0.005) ( 0.072, -0.141, -0.005) ( 0.00, 0.00, 0.00) 177: electro ( -0.286, -0.251, -0.186) ( -0.286, -0.251, -0.186) ( 0.00, 0.00, 0.00) 177: 17 ( 17.663, 7.046, 3.608) ( 17.667, 7.061, 3.610) ( 0.02, 0.21, 0.04) 177: bond ( -0.471, 5.579, 0.247) ( -0.471, 5.593, 0.247) ( 0.00, 0.26, 0.00) 177: angle ( 18.656, 1.475, 2.171) ( 18.659, 1.475, 2.171) ( 0.02, 0.00, 0.00) 177: torsion ( -0.179, -0.085, 1.574) ( -0.178, -0.085, 1.575) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.455, 0.245, -0.061) ( -0.455, 0.245, -0.061) ( 0.00, 0.00, 0.00) 177: electro ( 0.112, -0.167, -0.323) ( 0.112, -0.167, -0.323) ( 0.00, 0.00, 0.00) 177: 18 (-13.242, 87.357, -29.874) (-13.213, 87.386, -29.846) ( 0.22, 0.03, 0.09) 177: bond (-34.100, 60.048, -72.323) (-34.081, 60.067, -72.305) ( 0.06, 0.03, 0.03) 177: angle ( 20.407, 22.661, 45.180) ( 20.415, 22.670, 45.189) ( 0.04, 0.04, 0.02) 177: torsion ( -1.100, -1.323, 1.620) ( -1.100, -1.322, 1.620) ( 0.03, 0.05, 0.02) 177: oop ( 0.091, 0.116, 0.000) ( 0.091, 0.116, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.333, 7.454, -6.595) ( -0.332, 7.454, -6.594) ( 0.01, 0.00, 0.00) 177: electro ( 1.794, -1.599, 2.243) ( 1.794, -1.599, 2.243) ( 0.00, 0.00, 0.00) 177: 19 ( 29.669, -31.984, -46.828) ( 29.694, -31.966, -46.791) ( 0.09, 0.06, 0.08) 177: bond ( 26.636, -22.059, -27.238) ( 26.652, -22.049, -27.209) ( 0.06, 0.05, 0.11) 177: angle ( 5.202, -28.237, -23.056) ( 5.209, -28.232, -23.047) ( 0.13, 0.02, 0.04) 177: torsion ( -1.939, -2.164, -0.218) ( -1.937, -2.161, -0.218) ( 0.09, 0.13, 0.00) 177: oop ( -0.059, -0.068, 0.005) ( -0.058, -0.068, 0.005) ( 0.00, 0.00, 0.00) 177: vdw ( -0.171, 20.586, 3.668) ( -0.170, 20.586, 3.668) ( 0.01, 0.00, 0.00) 177: electro ( -0.001, -0.042, 0.010) ( -0.001, -0.042, 0.010) ( 0.00, 0.00, 0.00) 177: 20 ( -0.167, -60.187, 5.067) ( -0.150, -60.151, 5.095) ( 0.28, 0.06, 0.56) 177: bond (-13.335, -59.208, 11.009) (-13.323, -59.181, 11.030) ( 0.09, 0.05, 0.19) 177: angle (-17.127, -8.764, -10.876) (-17.123, -8.755, -10.870) ( 0.02, 0.10, 0.06) 177: torsion ( 0.375, -0.371, -0.858) ( 0.375, -0.371, -0.858) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 22.586, 9.292, 2.173) ( 22.587, 9.293, 2.173) ( 0.00, 0.00, 0.01) 177: electro ( 7.334, -1.138, 3.619) ( 7.334, -1.138, 3.619) ( 0.00, 0.00, 0.00) 177: 21 ( 4.402, -4.198, -11.567) ( 4.405, -4.195, -11.553) ( 0.07, 0.07, 0.12) 177: bond ( -0.975, -1.277, -9.190) ( -0.975, -1.276, -9.176) ( 0.02, 0.02, 0.15) 177: angle ( 11.082, -14.956, 0.902) ( 11.085, -14.954, 0.903) ( 0.02, 0.02, 0.01) 177: torsion ( -0.864, -1.105, 0.245) ( -0.864, -1.104, 0.245) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.242, 11.589, -2.591) ( -7.242, 11.589, -2.591) ( 0.01, 0.00, 0.00) 177: electro ( 2.400, 1.551, -0.934) ( 2.400, 1.551, -0.934) ( 0.00, 0.00, 0.00) 177: 22 ( -5.881, 3.913, 18.792) ( -5.855, 3.931, 18.829) ( 0.44, 0.45, 0.20) 177: bond ( 14.134, -9.305, 74.126) ( 14.151, -9.296, 74.154) ( 0.12, 0.11, 0.04) 177: angle (-12.973, 9.627, -31.669) (-12.967, 9.631, -31.661) ( 0.05, 0.04, 0.03) 177: torsion ( 1.582, 1.882, 0.008) ( 1.584, 1.886, 0.008) ( 0.12, 0.20, 0.00) 177: oop ( 0.113, 0.142, 0.000) ( 0.113, 0.142, 0.000) ( 0.00, 0.01, 0.00) 177: vdw (-10.457, 3.861, -23.405) (-10.457, 3.861, -23.404) ( 0.00, 0.01, 0.00) 177: electro ( 1.720, -2.294, -0.268) ( 1.720, -2.294, -0.268) ( 0.00, 0.00, 0.00) 177: 23 (-13.869, 8.487, 10.338) (-13.842, 8.506, 10.373) ( 0.19, 0.21, 0.34) 177: bond (-21.743, 16.102, 21.542) (-21.724, 16.113, 21.567) ( 0.09, 0.07, 0.11) 177: angle ( 6.141, -4.220, 14.969) ( 6.146, -4.217, 14.978) ( 0.08, 0.07, 0.06) 177: torsion ( -0.978, -1.333, 0.050) ( -0.976, -1.329, 0.050) ( 0.20, 0.28, 0.00) 177: oop ( -0.037, -0.048, -0.000) ( -0.037, -0.048, -0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.075, -1.504, -26.495) ( 2.075, -1.504, -26.494) ( 0.00, 0.00, 0.00) 177: electro ( 0.673, -0.510, 0.273) ( 0.673, -0.510, 0.273) ( 0.00, 0.00, 0.00) 177: 24 ( -2.882, 2.485, 6.856) ( -2.857, 2.502, 6.893) ( 0.86, 0.69, 0.55) 177: bond ( -9.995, 7.266, 14.600) ( -9.979, 7.275, 14.630) ( 0.16, 0.13, 0.20) 177: angle ( -9.417, 7.281, 0.557) ( -9.411, 7.285, 0.565) ( 0.06, 0.05, 0.46) 177: torsion ( 0.613, 0.764, 0.016) ( 0.615, 0.768, 0.016) ( 0.13, 0.28, 0.00) 177: oop ( -0.209, -0.275, -0.005) ( -0.208, -0.274, -0.005) ( 0.01, 0.01, 0.00) 177: vdw ( 16.237, -12.583, -8.371) ( 16.237, -12.583, -8.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.111, 0.031, 0.058) ( -0.111, 0.031, 0.058) ( 0.00, 0.00, 0.00) 177: 25 (-13.655, 11.112, -5.298) (-13.630, 11.129, -5.261) ( 0.18, 0.16, 0.70) 177: bond (-36.528, 28.512, 0.130) (-36.511, 28.523, 0.158) ( 0.05, 0.04, 0.36) 177: angle ( 5.526, -3.478, -23.723) ( 5.531, -3.475, -23.714) ( 0.10, 0.10, 0.04) 177: torsion ( -0.331, -0.396, 0.008) ( -0.329, -0.392, 0.008) ( 0.07, 0.14, 0.00) 177: oop ( 0.226, 0.291, 0.007) ( 0.227, 0.292, 0.007) ( 0.01, 0.01, 0.00) 177: vdw ( 17.509, -13.776, 18.233) ( 17.510, -13.776, 18.233) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.042, 0.047) ( -0.058, -0.042, 0.047) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b07_598.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0m_201.sdf 177: 26 ( 11.326, -10.841, -10.424) ( 11.351, -10.824, -10.389) ( 0.22, 0.16, 0.33) 177: bond (-10.517, 8.981, -69.682) (-10.498, 8.993, -69.658) ( 0.18, 0.13, 0.03) 177: angle ( 24.194, -18.411, 33.216) ( 24.197, -18.409, 33.227) ( 0.01, 0.01, 0.03) 177: torsion ( -2.207, -3.030, -0.271) ( -2.206, -3.027, -0.271) ( 0.08, 0.09, 0.00) 177: oop ( -0.486, -0.621, -0.019) ( -0.485, -0.620, -0.019) ( 0.01, 0.02, 0.00) 177: vdw ( 0.550, 1.323, 26.631) ( 0.550, 1.323, 26.631) ( 0.00, 0.00, 0.00) 177: electro ( -0.207, 0.917, -0.300) ( -0.207, 0.917, -0.300) ( 0.00, 0.00, 0.00) 177: 27 ( 2.749, 1.070, 9.025) ( 2.757, 1.075, 9.033) ( 0.26, 0.44, 0.09) 177: bond ( 3.982, -2.885, 4.072) ( 3.988, -2.882, 4.078) ( 0.14, 0.10, 0.14) 177: angle ( -7.527, 5.758, 11.429) ( -7.527, 5.758, 11.431) ( 0.01, 0.01, 0.02) 177: torsion ( 4.283, 5.791, -0.095) ( 4.284, 5.792, -0.095) ( 0.01, 0.02, 0.00) 177: oop ( 0.007, 0.010, -0.000) ( 0.007, 0.010, -0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.020, -10.163, -7.420) ( 5.020, -10.163, -7.420) ( 0.00, 0.00, 0.00) 177: electro ( -3.016, 2.559, 1.039) ( -3.016, 2.559, 1.039) ( 0.00, 0.00, 0.00) 177: 28 ( -1.597, 3.334, 2.891) ( -1.590, 3.339, 2.898) ( 0.44, 0.15, 0.26) 177: bond ( -1.478, 1.180, -1.445) ( -1.473, 1.184, -1.440) ( 0.38, 0.30, 0.37) 177: angle ( -3.422, 2.568, 5.608) ( -3.421, 2.569, 5.610) ( 0.02, 0.02, 0.04) 177: torsion ( 0.962, 1.225, 0.023) ( 0.962, 1.226, 0.023) ( 0.05, 0.07, 0.00) 177: oop ( 0.025, 0.031, 0.001) ( 0.025, 0.031, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( 2.500, -1.901, -1.857) ( 2.500, -1.901, -1.857) ( 0.00, 0.00, 0.00) 177: electro ( -0.183, 0.230, 0.561) ( -0.183, 0.230, 0.561) ( 0.00, 0.00, 0.00) 177: 29 ( -8.733, 10.082, 10.040) ( -8.731, 10.083, 10.053) ( 0.02, 0.01, 0.14) 177: bond ( 0.030, -0.009, -0.395) ( 0.030, -0.009, -0.381) ( 0.00, 0.00, 0.53) 177: angle (-24.364, 18.884, -2.337) (-24.363, 18.885, -2.337) ( 0.00, 0.00, 0.00) 177: torsion ( 2.811, 3.678, 0.138) ( 2.811, 3.678, 0.138) ( 0.01, 0.01, 0.00) 177: oop ( 0.174, 0.219, 0.009) ( 0.174, 0.219, 0.009) ( 0.00, 0.00, 0.00) 177: vdw ( 13.058, -12.723, 12.965) ( 13.058, -12.723, 12.965) ( 0.00, 0.00, 0.00) 177: electro ( -0.441, 0.033, -0.340) ( -0.441, 0.033, -0.340) ( 0.00, 0.00, 0.00) 177: 30 ( -0.964, -2.347, 0.145) ( -0.961, -2.344, 0.159) ( 0.28, 0.10, 0.21) 177: bond ( -0.121, 0.081, 1.060) ( -0.121, 0.082, 1.075) ( 0.00, 0.00, 1.33) 177: angle ( 0.934, -0.710, 0.159) ( 0.936, -0.709, 0.159) ( 0.20, 0.09, 0.00) 177: torsion ( -1.521, -2.022, -0.018) ( -1.520, -2.021, -0.018) ( 0.03, 0.04, 0.00) 177: oop ( 0.048, 0.063, 0.001) ( 0.048, 0.063, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( 0.034, -0.007, -0.386) ( 0.034, -0.007, -0.386) ( 0.00, 0.00, 0.00) 177: electro ( -0.338, 0.248, -0.671) ( -0.338, 0.248, -0.671) ( 0.00, 0.00, 0.00) 177: 31 ( -0.226, -0.578, -0.060) ( -0.218, -0.573, -0.055) ( 0.20, 0.33, 0.03) 177: bond ( -0.498, 0.367, 0.247) ( -0.491, 0.372, 0.249) ( 0.39, 0.17, 0.05) 177: angle ( 0.007, -0.017, 0.037) ( 0.008, -0.017, 0.040) ( 0.00, 0.00, 0.01) 177: torsion ( -0.479, -0.623, -0.015) ( -0.479, -0.622, -0.015) ( 0.02, 0.05, 0.00) 177: oop ( 0.104, 0.136, 0.002) ( 0.104, 0.136, 0.002) ( 0.00, 0.00, 0.00) 177: vdw ( 0.295, -0.221, -0.167) ( 0.295, -0.221, -0.167) ( 0.00, 0.00, 0.00) 177: electro ( 0.345, -0.221, -0.163) ( 0.345, -0.221, -0.163) ( 0.00, 0.00, 0.00) 177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21) 177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02) 177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0q_nmy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1g_13a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1i_93a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1p_aiz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b37_8ps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b4b_b33.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b52_d42.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b53_d23.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b54_d05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b55_d31.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b6a_t50.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b77_3ca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7d_c1b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7p_pht.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b8o_0gj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b99_rdl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2baj_1pp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bal_pqa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ban_357.sdf 177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00) 177: electro ( -5.665, 3.083, -7.343) ( -5.665, 3.083, -7.343) ( 0.00, 0.00, 0.00) 177: 33 ( 51.394, 5.706, 80.344) ( 51.402, 5.723, 80.362) ( 0.02, 0.30, 0.02) 177: bond ( 38.088, -37.097, 84.704) ( 38.092, -37.086, 84.720) ( 0.01, 0.03, 0.02) 177: angle ( 10.741, 8.517, 10.383) ( 10.744, 8.522, 10.385) ( 0.03, 0.06, 0.02) 177: torsion ( -4.202, 1.286, 2.601) ( -4.201, 1.286, 2.601) ( 0.02, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.730, 29.919, -16.938) ( 7.730, 29.920, -16.938) ( 0.00, 0.00, 0.00) 177: electro ( -0.963, 3.081, -0.405) ( -0.963, 3.081, -0.405) ( 0.00, 0.00, 0.00) 177: 34 (-37.323, 42.276, -81.401) (-37.296, 42.302, -81.374) ( 0.07, 0.06, 0.03) 177: bond ( 0.211, 32.125, -12.515) ( 0.230, 32.142, -12.497) ( 0.40, 0.06, 0.14) 177: angle (-22.919, 5.660, -35.599) (-22.912, 5.669, -35.591) ( 0.03, 0.15, 0.02) 177: torsion ( 2.511, -1.101, -2.384) ( 2.511, -1.101, -2.384) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-17.970, 6.141, -32.380) (-17.970, 6.141, -32.379) ( 0.00, 0.00, 0.00) 177: electro ( 0.844, -0.549, 1.478) ( 0.844, -0.549, 1.478) ( 0.00, 0.00, 0.00) 177: 35 ( 1.767, 0.470, 1.804) ( 1.772, 0.473, 1.816) ( 0.28, 0.12, 0.62) 177: bond ( 1.023, 0.055, 1.841) ( 1.026, 0.055, 1.852) ( 0.32, 0.00, 0.58) 177: angle ( 0.771, 0.161, -0.434) ( 0.773, 0.164, -0.433) ( 0.12, 0.04, 0.02) 177: torsion ( -0.225, 0.060, 0.123) ( -0.225, 0.060, 0.123) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.081, -0.268, 0.349) ( 0.081, -0.268, 0.349) ( 0.00, 0.00, 0.00) 177: electro ( 0.117, 0.463, -0.075) ( 0.117, 0.463, -0.075) ( 0.00, 0.00, 0.00) 177: 36 ( 8.993, -2.785, 7.348) ( 8.998, -2.777, 7.354) ( 0.05, 0.27, 0.09) 177: bond ( 1.748, -2.436, -2.251) ( 1.751, -2.430, -2.246) ( 0.18, 0.24, 0.23) 177: angle ( 8.379, -4.308, 11.192) ( 8.381, -4.306, 11.194) ( 0.02, 0.03, 0.01) 177: torsion ( 0.616, 0.128, 0.342) ( 0.616, 0.128, 0.342) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.850, 3.192, -2.499) ( -2.850, 3.192, -2.499) ( 0.00, 0.00, 0.00) 177: electro ( 1.100, 0.638, 0.563) ( 1.100, 0.638, 0.563) ( 0.00, 0.00, 0.00) 177: 37 ( 3.026, -2.642, 10.074) ( 3.039, -2.638, 10.077) ( 0.42, 0.13, 0.03) 177: bond ( -2.126, -0.638, 0.376) ( -2.114, -0.637, 0.376) ( 0.59, 0.07, 0.02) 177: angle ( 4.279, -5.791, 14.230) ( 4.279, -5.789, 14.232) ( 0.01, 0.04, 0.01) 177: torsion ( 0.003, 0.027, 0.062) ( 0.003, 0.027, 0.062) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.227, 3.093, -5.770) ( 0.227, 3.093, -5.770) ( 0.00, 0.00, 0.00) 177: electro ( 0.644, 0.667, 1.176) ( 0.644, 0.667, 1.176) ( 0.00, 0.00, 0.00) 177: ok 26 # gradients 177: ok 27 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) 177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) 177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bb7_qms.sdf 177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) 177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) 177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) 177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) 177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) 177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) 177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) 177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) 177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) 177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) 177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) 177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) 177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) 177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) 177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) 177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) 177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) 177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) 177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) 177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) 177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) 177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) 177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) 177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) 177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) 177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) 177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) 177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) 177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) 177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) 177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) 177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) 177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) 177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) 177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) 177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) 177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) 177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) 177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) 177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bbf_344.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdf_24a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdj_het.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdm_tmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdy_unb.sdf 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) 177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) 177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) 177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) 177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) 177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) 177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) 177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) 177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) 177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) 177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) 177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) 177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) 177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) 177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) 177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) 177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) 177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) 177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) 177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) 177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) 177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) 177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) 177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) 177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) 177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) 177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) 177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) 177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) 177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) 177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) 177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) 177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) 177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) 177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) 177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) 177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2be2_r22.sdf 177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) 177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) 177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) 177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) 177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) 177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) 177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) 177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) 177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) 177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) 177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) 177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) 177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) 177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) 177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) 177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) 177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) 177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) 177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) 177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) 177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) 177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) 177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) 177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) 177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) 177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) 177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) 177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) 177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) 177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) 177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) 177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) 177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) 177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) 177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) 177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) 177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) 177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bed_736.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bel_cbo.sdf 178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) 178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) 178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) 178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) 178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) 178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) 178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) 178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) 178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) 178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) 178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) 178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) 178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) 178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) 178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) 178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) 178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) 178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) 178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) 178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) 178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) 178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) 178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) 178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) 178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) 178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) 178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) 178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) 178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) 178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) 178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bet_dez.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bev_thy.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) 177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) 177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) 177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) 177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) 177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) 177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) 177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) 177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) 177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) 177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) 177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) 177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) 177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) 177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) 177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) 177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) 177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) 177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) 177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) 177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) 177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) 177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) 177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) 177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) 177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) 177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) 177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) 178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) 178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) 178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) 178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) 178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) 178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) 178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) 178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) 178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) 178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) 178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) 178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) 178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) 178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) 178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) 178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) 178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) 178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) 178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) 178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) 178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) 178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) 178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) 178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bew_thw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bfc_tzd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bgd_t1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bge_t2d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhh_ryu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_c10.sdf 177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) 177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) 177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) 177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) 177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) 177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) 177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) 177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) 177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) 177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) 177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) 177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) 177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) 177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) 177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) 177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) 177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) 177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) 177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) 177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) 177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) 177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) 177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) 177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) 177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) 177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) 177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) 177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_sft.sdf 177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) 177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) 177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) 177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) 177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) 177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) 177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) 177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) 177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) 177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) 177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) 177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) 177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) 177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) 177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) 177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) 177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) 177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) 177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) 177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) 177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) 177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) 177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) 177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) 177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) 177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) 177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) 177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) 177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) 177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) 177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) 177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) 177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) 177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) 177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhj_fc1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhw_lux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2biw_3on.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bjm_anf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bju_ih4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bkt_rpf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bl2_umq.sdf 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 28 # gradients 177: ok 29 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (-266.482, -479.694, -43.813) (-266.456, -479.664, -43.790) ( 0.01, 0.01, 0.05) 177: bond (-76.378, -83.328, 5.828) (-76.359, -83.306, 5.843) ( 0.03, 0.03, 0.27) 177: angle (-184.516, -391.126, -46.098) (-184.508, -391.119, -46.091) ( 0.00, 0.00, 0.02) 177: torsion ( 1.060, -0.726, 1.536) ( 1.060, -0.726, 1.536) ( 0.02, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.793, -4.720, -5.317) ( -6.793, -4.720, -5.317) ( 0.00, 0.00, 0.00) 177: electro ( 0.145, 0.206, 0.239) ( 0.145, 0.206, 0.239) ( 0.00, 0.00, 0.00) 177: 2 (-132.059, 49.062, 150.864) (-132.031, 49.085, 150.890) ( 0.02, 0.05, 0.02) 177: bond ( -1.376, 30.055, -80.272) ( -1.356, 30.069, -80.253) ( 1.43, 0.04, 0.02) 177: angle (-124.451, 16.569, 235.148) (-124.442, 16.579, 235.155) ( 0.01, 0.06, 0.00) 177: torsion ( -2.945, -0.838, -1.648) ( -2.945, -0.837, -1.648) ( 0.01, 0.03, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.377, 3.420, -2.472) ( -3.377, 3.420, -2.472) ( 0.00, 0.00, 0.00) 177: electro ( 0.090, -0.145, 0.108) ( 0.090, -0.145, 0.108) ( 0.00, 0.00, 0.00) 177: 3 (110.160, 148.761, -292.810) (110.190, 148.785, -292.785) ( 0.03, 0.02, 0.01) 177: bond ( 8.731, 23.950, -81.012) ( 8.753, 23.968, -80.997) ( 0.25, 0.07, 0.02) 177: angle (101.841, 71.301, -240.322) (101.848, 71.307, -240.312) ( 0.01, 0.01, 0.00) 177: torsion ( 0.513, 51.059, 29.046) ( 0.513, 51.059, 29.046) ( 0.00, 0.00, 0.00) 177: oop ( -2.509, 2.630, 4.705) ( -2.509, 2.630, 4.704) ( 0.00, 0.00, 0.00) 177: vdw ( 1.594, -0.021, -5.411) ( 1.595, -0.021, -5.411) ( 0.01, 0.00, 0.00) 177: electro ( -0.011, -0.158, 0.186) ( -0.011, -0.158, 0.186) ( 0.00, 0.00, 0.00) 177: 4 (-30.625, 274.618, 409.412) (-30.601, 274.644, 409.441) ( 0.08, 0.01, 0.01) 177: bond (-18.678, 45.805, 103.924) (-18.662, 45.823, 103.946) ( 0.09, 0.04, 0.02) 177: angle ( -9.785, 221.954, 301.672) ( -9.776, 221.961, 301.679) ( 0.08, 0.00, 0.00) 177: torsion ( 0.405, 0.933, -0.441) ( 0.406, 0.934, -0.440) ( 0.01, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.402, 6.262, 4.497) ( -2.402, 6.263, 4.497) ( 0.01, 0.00, 0.00) 177: electro ( -0.166, -0.336, -0.240) ( -0.166, -0.336, -0.240) ( 0.00, 0.00, 0.00) 177: 5 (-137.416, -531.065, -97.350) (-137.384, -531.040, -97.333) ( 0.02, 0.00, 0.02) 177: bond ( 88.506, -87.549, -9.444) ( 88.531, -87.530, -9.433) ( 0.03, 0.02, 0.12) 177: angle (-157.117, -341.106, 92.987) (-157.111, -341.100, 92.994) ( 0.00, 0.00, 0.01) 177: torsion (-51.264, -122.036, -154.726) (-51.263, -122.036, -154.727) ( 0.00, 0.00, 0.00) 177: oop ( -1.611, -11.797, -24.093) ( -1.610, -11.797, -24.093) ( 0.01, 0.00, 0.00) 177: vdw (-15.854, 31.751, -2.089) (-15.853, 31.752, -2.089) ( 0.00, 0.00, 0.00) 177: electro ( -0.077, -0.328, 0.014) ( -0.077, -0.328, 0.014) ( 0.00, 0.00, 0.00) 177: 6 (245.381, 296.830, 31.668) (245.414, 296.859, 31.682) ( 0.01, 0.01, 0.04) 177: bond (-29.392, -55.954, 71.590) (-29.364, -55.933, 71.598) ( 0.09, 0.04, 0.01) 177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00) 177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00) 177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2blc_cp7.sdf 177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00) 177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00) 177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03) 177: bond (-149.923, -28.956, 2.127) (-149.897, -28.932, 2.133) ( 0.02, 0.08, 0.27) 177: angle (-208.356, -55.507, -2.256) (-208.351, -55.499, -2.251) ( 0.00, 0.01, 0.20) 177: torsion (-70.028, -4.287, 30.371) (-70.028, -4.286, 30.369) ( 0.00, 0.00, 0.01) 177: oop (-12.729, 8.838, 8.229) (-12.728, 8.838, 8.229) ( 0.00, 0.00, 0.00) 177: vdw ( 39.726, 6.305, -9.508) ( 39.727, 6.305, -9.508) ( 0.00, 0.00, 0.00) 177: electro ( -0.503, 0.533, -0.794) ( -0.503, 0.533, -0.794) ( 0.00, 0.00, 0.00) 177: 8 ( 89.558, -165.608, 378.995) ( 89.583, -165.575, 379.011) ( 0.03, 0.02, 0.00) 177: bond (-12.719, 127.733, 52.907) (-12.701, 127.758, 52.919) ( 0.14, 0.02, 0.02) 177: angle ( 59.540, -254.126, 333.740) ( 59.549, -254.119, 333.744) ( 0.01, 0.00, 0.00) 177: torsion ( 16.921, 0.360, -13.615) ( 16.921, 0.360, -13.616) ( 0.00, 0.01, 0.01) 177: oop ( 8.991, -8.957, 3.518) ( 8.992, -8.956, 3.518) ( 0.00, 0.00, 0.00) 177: vdw ( 17.205, -31.007, 3.025) ( 17.205, -31.006, 3.025) ( 0.00, 0.00, 0.00) 177: electro ( -0.381, 0.388, -0.579) ( -0.381, 0.388, -0.579) ( 0.00, 0.00, 0.00) 177: 9 (181.050, 212.936, -503.785) (181.074, 212.952, -503.754) ( 0.01, 0.01, 0.01) 177: bond ( 54.926, 21.639, -111.990) ( 54.943, 21.649, -111.962) ( 0.03, 0.05, 0.02) 177: angle (154.408, 215.364, -335.099) (154.416, 215.371, -335.095) ( 0.00, 0.00, 0.00) 177: torsion (-22.776, -29.287, -77.090) (-22.776, -29.288, -77.091) ( 0.00, 0.00, 0.00) 177: oop ( 14.301, 11.997, -6.900) ( 14.301, 11.997, -6.899) ( 0.00, 0.00, 0.00) 177: vdw (-19.011, -7.904, 28.441) (-19.010, -7.903, 28.441) ( 0.00, 0.01, 0.00) 177: electro ( -0.798, 1.127, -1.148) ( -0.798, 1.127, -1.148) ( 0.00, 0.00, 0.00) 177: 10 (-110.980, -89.621, 508.052) (-110.951, -89.590, 508.066) ( 0.03, 0.03, 0.00) 177: bond ( 59.114, 26.350, -5.703) ( 59.132, 26.376, -5.692) ( 0.03, 0.10, 0.19) 177: angle (-159.699, -148.196, 364.979) (-159.690, -148.191, 364.982) ( 0.01, 0.00, 0.00) 177: torsion ( 26.353, 29.164, 110.319) ( 26.353, 29.164, 110.319) ( 0.00, 0.00, 0.00) 177: oop ( -4.165, 8.811, 20.079) ( -4.165, 8.811, 20.079) ( 0.00, 0.00, 0.00) 177: vdw (-32.950, -5.653, 18.948) (-32.949, -5.652, 18.948) ( 0.00, 0.00, 0.00) 177: electro ( 0.368, -0.097, -0.570) ( 0.368, -0.097, -0.570) ( 0.00, 0.00, 0.00) 177: 11 ( 56.378, -4.697, -170.713) ( 56.403, -4.667, -170.689) ( 0.05, 0.64, 0.01) 177: bond (-90.846, -30.106, 8.396) (-90.828, -30.087, 8.413) ( 0.02, 0.07, 0.20) 177: angle (119.802, 13.861, -237.361) (119.810, 13.871, -237.353) ( 0.01, 0.07, 0.00) 177: torsion ( 29.207, 14.568, 65.225) ( 29.207, 14.568, 65.225) ( 0.00, 0.00, 0.00) 177: oop ( -3.616, -0.940, -3.440) ( -3.616, -0.940, -3.440) ( 0.00, 0.00, 0.00) 177: vdw ( 1.733, -2.762, -2.198) ( 1.733, -2.762, -2.198) ( 0.00, 0.00, 0.00) 177: electro ( 0.097, 0.683, -1.336) ( 0.097, 0.683, -1.336) ( 0.00, 0.00, 0.00) 177: 12 (180.244, -95.216, -388.464) (180.269, -95.191, -388.435) ( 0.01, 0.03, 0.01) 177: bond ( 50.891, -34.511, -102.084) ( 50.909, -34.494, -102.063) ( 0.04, 0.05, 0.02) 177: angle (129.592, -56.377, -281.676) (129.599, -56.369, -281.668) ( 0.01, 0.01, 0.00) 177: torsion ( -0.461, 0.236, -0.331) ( -0.461, 0.236, -0.331) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.263, -4.446, -3.428) ( 0.263, -4.446, -3.428) ( 0.00, 0.00, 0.00) 177: electro ( -0.041, -0.118, -0.945) ( -0.041, -0.118, -0.945) ( 0.00, 0.00, 0.00) 228: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpcjsonformat.py:1: SyntaxWarning: invalid escape sequence '\P' 228: """Test PubChem JSON format using the OpenBabel Python bindings 228: ................. 228: ---------------------------------------------------------------------- 228: Ran 17 tests in 0.035s 228: 228: OK 228: 177: 13 (177.159, -749.884, 357.327) (177.174, -749.860, 357.355) ( 0.01, 0.00, 0.01) 177: bond (-44.902, -130.055, 126.312) (-44.885, -130.041, 126.343) ( 0.04, 0.01, 0.02) 177: angle (216.616, -602.738, 233.791) (216.618, -602.728, 233.790) ( 0.00, 0.00, 0.00) 177: torsion ( 1.742, -11.601, -8.917) ( 1.740, -11.601, -8.919) ( 0.13, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.733, -4.260, 5.522) ( 3.734, -4.260, 5.522) ( 0.00, 0.00, 0.00) 177: electro ( -0.031, -1.230, 0.619) ( -0.031, -1.230, 0.619) ( 0.00, 0.00, 0.00) 177: 14 (-556.433, 545.313, 144.224) (-556.456, 545.339, 144.202) ( 0.00, 0.00, 0.02) 177: bond ( 81.201, 143.057, -90.224) ( 81.207, 143.080, -90.217) ( 0.01, 0.02, 0.01) 177: angle (-649.254, 403.667, 216.950) (-649.268, 403.671, 216.934) ( 0.00, 0.00, 0.01) 177: torsion ( 7.273, 2.361, 10.183) ( 7.258, 2.361, 10.170) ( 0.20, 0.00, 0.13) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.736, -4.191, 9.144) ( 4.736, -4.190, 9.144) ( 0.00, 0.00, 0.00) 177: electro ( -0.389, 0.418, -1.830) ( -0.389, 0.418, -1.830) ( 0.00, 0.00, 0.00) 177: 15 ( 76.350, 389.501, -193.205) ( 76.358, 389.506, -193.187) ( 0.01, 0.00, 0.01) 177: bond (-16.374, -6.624, -25.478) (-16.366, -6.622, -25.460) ( 0.05, 0.02, 0.07) 177: angle (100.420, 396.337, -167.640) (100.420, 396.341, -167.641) ( 0.00, 0.00, 0.00) 177: torsion ( -2.927, 5.455, 0.463) ( -2.927, 5.455, 0.463) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.167, 0.434, -0.320) ( -0.167, 0.434, -0.319) ( 0.00, 0.00, 0.00) 177: electro ( -4.602, -6.102, -0.229) ( -4.602, -6.102, -0.229) ( 0.00, 0.00, 0.00) 177: 16 ( 78.937, 133.256, -20.896) ( 78.950, 133.259, -20.894) ( 0.02, 0.00, 0.01) 177: bond ( 57.660, -9.711, -1.294) ( 57.674, -9.710, -1.293) ( 0.02, 0.01, 0.02) 177: angle ( 24.213, 146.344, -19.060) ( 24.213, 146.346, -19.059) ( 0.00, 0.00, 0.01) 177: torsion ( 0.031, 0.059, 0.940) ( 0.031, 0.059, 0.940) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.860, -3.336, -1.462) ( -2.860, -3.336, -1.462) ( 0.00, 0.00, 0.00) 177: electro ( -0.107, -0.099, -0.020) ( -0.107, -0.099, -0.020) ( 0.00, 0.00, 0.00) 177: 17 ( 96.618, 110.889, -34.524) ( 96.621, 110.897, -34.515) ( 0.00, 0.01, 0.03) 177: bond ( 0.060, 35.420, 37.564) ( 0.060, 35.427, 37.571) ( 0.00, 0.02, 0.02) 177: angle ( 97.288, 76.300, -72.104) ( 97.290, 76.301, -72.103) ( 0.00, 0.00, 0.00) 177: torsion ( -0.377, 0.283, -0.266) ( -0.377, 0.283, -0.266) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.298, -0.992, 0.292) ( -0.298, -0.992, 0.292) ( 0.00, 0.00, 0.00) 177: electro ( -0.055, -0.122, -0.010) ( -0.055, -0.122, -0.010) ( 0.00, 0.00, 0.00) 177: 18 (152.532, 125.133, 49.263) (152.534, 125.140, 49.273) ( 0.00, 0.01, 0.02) 177: bond ( 1.891, 37.018, -40.293) ( 1.892, 37.025, -40.286) ( 0.01, 0.02, 0.02) 177: angle (152.656, 91.410, 91.178) (152.658, 91.411, 91.179) ( 0.00, 0.00, 0.00) 177: torsion ( 0.516, -0.455, -0.394) ( 0.516, -0.455, -0.394) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.445, -2.751, -1.170) ( -2.445, -2.751, -1.170) ( 0.00, 0.00, 0.00) 177: electro ( -0.086, -0.090, -0.057) ( -0.086, -0.090, -0.057) ( 0.00, 0.00, 0.00) 177: 19 ( 33.598, 47.349, 77.603) ( 33.602, 47.354, 77.613) ( 0.01, 0.01, 0.01) 177: bond ( 19.727, -25.506, 49.933) ( 19.729, -25.503, 49.943) ( 0.01, 0.01, 0.02) 177: angle ( 16.295, 69.516, 29.060) ( 16.297, 69.518, 29.061) ( 0.01, 0.00, 0.00) 177: torsion ( 1.324, -0.032, -0.539) ( 1.324, -0.032, -0.539) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.715, 3.219, -0.642) ( -3.715, 3.219, -0.642) ( 0.00, 0.00, 0.00) 177: electro ( -0.034, 0.151, -0.208) ( -0.034, 0.151, -0.208) ( 0.00, 0.00, 0.00) 177: 20 ( 90.303, 55.220, 37.006) ( 90.306, 55.226, 37.017) ( 0.00, 0.01, 0.03) 177: bond ( 0.943, 37.503, 57.728) ( 0.944, 37.507, 57.738) ( 0.03, 0.01, 0.02) 177: angle ( 87.895, 16.775, -12.335) ( 87.898, 16.776, -12.334) ( 0.00, 0.01, 0.01) 177: torsion ( 0.010, 0.212, -0.138) ( 0.010, 0.212, -0.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.240, 0.796, -8.184) ( 1.240, 0.796, -8.184) ( 0.02, 0.00, 0.00) 177: electro ( 0.215, -0.065, -0.065) ( 0.215, -0.065, -0.065) ( 0.00, 0.00, 0.00) 177: 21 (-63.090, -43.510, -52.283) (-63.085, -43.498, -52.281) ( 0.01, 0.03, 0.00) 177: bond (-21.882, -53.796, 9.267) (-21.880, -53.784, 9.268) ( 0.01, 0.02, 0.01) 177: angle (-42.282, 6.801, -60.352) (-42.280, 6.801, -60.350) ( 0.01, 0.01, 0.00) 177: torsion ( 0.135, 0.242, 1.726) ( 0.135, 0.242, 1.726) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.898, 3.181, -2.868) ( 0.899, 3.181, -2.868) ( 0.02, 0.00, 0.00) 177: electro ( 0.041, 0.062, -0.056) ( 0.041, 0.062, -0.056) ( 0.00, 0.00, 0.00) 177: 22 (-26.831, -85.474, -162.750) (-26.818, -85.471, -162.747) ( 0.05, 0.00, 0.00) 177: bond ( 48.229, -13.904, -17.372) ( 48.241, -13.903, -17.370) ( 0.02, 0.01, 0.01) 177: angle (-75.013, -75.597, -147.824) (-75.012, -75.596, -147.822) ( 0.00, 0.00, 0.00) 177: torsion ( 0.039, 0.436, -0.240) ( 0.039, 0.436, -0.240) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.104, 3.478, 2.557) ( -0.104, 3.478, 2.557) ( 0.00, 0.00, 0.00) 177: electro ( 0.018, 0.113, 0.128) ( 0.018, 0.113, 0.128) ( 0.00, 0.00, 0.00) 177: 23 ( 33.747, -52.410, -106.699) ( 33.750, -52.404, -106.689) ( 0.01, 0.01, 0.01) 177: bond (-16.946, 27.100, -50.783) (-16.944, 27.103, -50.773) ( 0.01, 0.01, 0.02) 177: angle ( 51.568, -82.556, -61.278) ( 51.570, -82.553, -61.278) ( 0.00, 0.00, 0.00) 177: torsion ( -0.261, -0.133, 0.016) ( -0.261, -0.133, 0.016) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.764, 3.067, 5.256) ( -0.764, 3.067, 5.256) ( 0.00, 0.00, 0.00) 177: electro ( 0.149, 0.111, 0.090) ( 0.149, 0.111, 0.090) ( 0.00, 0.00, 0.00) 177: 24 ( 49.461, -53.866, -118.082) ( 49.465, -53.854, -118.079) ( 0.01, 0.02, 0.00) 177: bond (-19.199, -42.597, -7.004) (-19.197, -42.585, -7.004) ( 0.01, 0.03, 0.01) 177: angle ( 70.070, -12.969, -113.206) ( 70.072, -12.969, -113.204) ( 0.00, 0.00, 0.00) 177: torsion ( 0.095, -0.051, 0.051) ( 0.095, -0.051, 0.051) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.554, 1.700, 1.922) ( -1.554, 1.700, 1.922) ( 0.00, 0.00, 0.00) 177: electro ( 0.049, 0.051, 0.155) ( 0.049, 0.051, 0.155) ( 0.00, 0.00, 0.00) 177: 25 (-25.952, 20.240, -3.550) (-25.947, 20.250, -3.547) ( 0.02, 0.05, 0.09) 177: bond ( 1.906, 3.328, -1.859) ( 1.909, 3.337, -1.856) ( 0.15, 0.26, 0.15) 177: angle (-23.590, 6.922, -11.820) (-23.588, 6.923, -11.820) ( 0.01, 0.01, 0.00) 177: torsion ( -5.397, 12.560, 17.032) ( -5.397, 12.561, 17.032) ( 0.00, 0.00, 0.00) 177: oop ( -0.943, -3.058, -6.468) ( -0.943, -3.058, -6.468) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bm2_pm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmc_mpy.sdf 203/229 Test #228: pybindtest_pcjsonformat .......... Passed 0.68 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmg_i1h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bml_xed.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bok_784.sdf 177: vdw ( 1.851, 0.130, -0.420) ( 1.851, 0.130, -0.420) ( 0.00, 0.00, 0.00) 177: electro ( 0.220, 0.357, -0.016) ( 0.220, 0.357, -0.016) ( 0.00, 0.00, 0.00) 177: 26 ( 48.248, -41.655, -49.930) ( 48.259, -41.652, -49.928) ( 0.02, 0.01, 0.00) 177: bond ( 9.516, 2.414, 4.595) ( 9.527, 2.415, 4.598) ( 0.12, 0.03, 0.06) 177: angle ( -4.786, -23.109, 22.053) ( -4.786, -23.107, 22.054) ( 0.00, 0.01, 0.00) 177: torsion ( 38.058, -14.848, -71.060) ( 38.058, -14.848, -71.061) ( 0.00, 0.00, 0.00) 177: oop ( 4.587, -5.572, -6.578) ( 4.587, -5.572, -6.578) ( 0.00, 0.00, 0.00) 177: vdw ( 0.374, -0.651, 0.336) ( 0.374, -0.651, 0.336) ( 0.00, 0.00, 0.00) 177: electro ( 0.499, 0.111, 0.724) ( 0.499, 0.111, 0.724) ( 0.00, 0.00, 0.00) 177: 27 (-40.977, 7.509, 19.060) (-40.974, 7.509, 19.074) ( 0.01, 0.00, 0.07) 177: bond ( 1.028, -0.156, 4.309) ( 1.029, -0.156, 4.323) ( 0.07, 0.00, 0.32) 177: angle (-13.326, 32.552, 4.350) (-13.325, 32.553, 4.350) ( 0.01, 0.00, 0.00) 177: torsion (-20.425, -20.126, 4.133) (-20.425, -20.127, 4.133) ( 0.00, 0.00, 0.00) 177: oop ( -8.448, -5.700, 1.805) ( -8.448, -5.700, 1.805) ( 0.00, 0.00, 0.00) 177: vdw ( -0.589, 1.362, 3.138) ( -0.589, 1.362, 3.138) ( 0.00, 0.00, 0.00) 177: electro ( 0.783, -0.423, 1.325) ( 0.783, -0.423, 1.325) ( 0.00, 0.00, 0.00) 177: 28 (-97.293, 158.369, -77.769) (-97.282, 158.372, -77.764) ( 0.01, 0.00, 0.01) 177: bond ( -9.367, -1.702, 6.347) ( -9.357, -1.702, 6.352) ( 0.10, 0.02, 0.07) 177: angle (-80.364, 143.566, -79.911) (-80.363, 143.569, -79.911) ( 0.00, 0.00, 0.00) 177: torsion ( -6.084, 24.848, -2.304) ( -6.084, 24.848, -2.303) ( 0.00, 0.00, 0.01) 177: oop ( -2.651, -5.664, -5.423) ( -2.651, -5.664, -5.423) ( 0.00, 0.00, 0.00) 177: vdw ( 1.654, -3.117, 3.458) ( 1.654, -3.117, 3.458) ( 0.01, 0.00, 0.00) 177: electro ( -0.480, 0.438, 0.064) ( -0.480, 0.438, 0.064) ( 0.00, 0.00, 0.00) 177: 29 ( 46.424, 30.854, 66.418) ( 46.435, 30.860, 66.421) ( 0.02, 0.02, 0.00) 177: bond ( 61.542, 36.037, 8.889) ( 61.552, 36.041, 8.890) ( 0.02, 0.01, 0.01) 177: angle (-12.493, 3.768, 71.212) (-12.492, 3.770, 71.214) ( 0.01, 0.05, 0.00) 177: torsion ( 0.930, -1.144, -1.798) ( 0.930, -1.144, -1.798) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.446, -8.200, -12.840) ( -4.446, -8.199, -12.840) ( 0.00, 0.00, 0.00) 177: electro ( 0.892, 0.393, 0.955) ( 0.892, 0.393, 0.955) ( 0.00, 0.00, 0.00) 177: 30 (-48.239, 25.591, 117.949) (-48.237, 25.605, 117.952) ( 0.00, 0.05, 0.00) 177: bond ( -6.792, 53.013, 9.932) ( -6.792, 53.026, 9.933) ( 0.01, 0.03, 0.01) 177: angle (-43.464, -26.225, 110.281) (-43.462, -26.225, 110.283) ( 0.00, 0.00, 0.00) 177: torsion ( 1.154, 0.032, 0.620) ( 1.154, 0.032, 0.620) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.846, -1.353, -3.547) ( 0.846, -1.353, -3.547) ( 0.00, 0.00, 0.00) 177: electro ( 0.017, 0.124, 0.662) ( 0.017, 0.124, 0.662) ( 0.00, 0.00, 0.00) 177: 31 (-56.565, 43.312, 101.137) (-56.560, 43.315, 101.148) ( 0.01, 0.01, 0.01) 177: bond ( 23.742, -12.645, 46.900) ( 23.745, -12.644, 46.910) ( 0.01, 0.01, 0.02) 177: angle (-81.124, 57.327, 56.513) (-81.122, 57.329, 56.514) ( 0.00, 0.00, 0.00) 177: torsion ( -0.177, -0.309, 0.007) ( -0.177, -0.309, 0.007) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.958, -1.189, -2.767) ( 0.958, -1.189, -2.767) ( 0.00, 0.00, 0.00) 177: electro ( 0.037, 0.127, 0.484) ( 0.037, 0.127, 0.484) ( 0.00, 0.00, 0.00) 177: 32 (-45.479, 41.742, 115.912) (-45.466, 41.746, 115.915) ( 0.03, 0.01, 0.00) 177: bond (-49.033, -17.444, 10.722) (-49.021, -17.442, 10.722) ( 0.02, 0.01, 0.01) 177: angle ( 2.327, 59.493, 107.416) ( 2.327, 59.495, 107.418) ( 0.01, 0.00, 0.00) 177: torsion ( -0.160, 0.329, -0.198) ( -0.160, 0.329, -0.198) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.559, -0.627, -2.586) ( 1.559, -0.627, -2.586) ( 0.00, 0.00, 0.00) 177: electro ( -0.172, -0.008, 0.558) ( -0.172, -0.008, 0.558) ( 0.00, 0.00, 0.00) 177: 33 (293.648, -251.208, -276.812) (293.638, -251.194, -276.821) ( 0.00, 0.01, 0.00) 177: bond ( -6.169, -16.241, 7.214) ( -6.167, -16.229, 7.216) ( 0.03, 0.07, 0.03) 177: angle (299.894, -238.899, -280.972) (299.888, -238.896, -280.978) ( 0.00, 0.00, 0.00) 177: torsion ( -4.857, -0.334, -4.901) ( -4.862, -0.334, -4.905) ( 0.10, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( 4.779, 4.265, 1.847) ( 4.779, 4.265, 1.847) ( 0.00, 0.00, 0.00) 177: ok 30 # gradients 177: ok 31 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( -3.442, -19.470, -1.727) ( -3.415, -19.442, -1.701) ( 0.78, 0.14, 1.49) 177: bond (-12.046, -1.217, -1.927) (-12.027, -1.199, -1.908) ( 0.16, 1.52, 0.97) 177: angle ( 7.238, -12.120, 0.945) ( 7.246, -12.112, 0.952) ( 0.11, 0.07, 0.66) 177: torsion ( 0.582, -6.068, -1.073) ( 0.582, -6.068, -1.073) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.998, 0.178, 0.421) ( 0.998, 0.178, 0.421) ( 0.00, 0.00, 0.00) 177: electro ( -0.214, -0.242, -0.093) ( -0.214, -0.242, -0.093) ( 0.00, 0.00, 0.00) 177: 2 (245.840, -11.757, 72.267) (245.875, -11.718, 72.276) ( 0.01, 0.33, 0.01) 177: bond ( 77.690, 69.207, 45.161) ( 77.715, 69.238, 45.167) ( 0.03, 0.04, 0.01) 177: angle (172.284, -82.905, 35.928) (172.294, -82.898, 35.930) ( 0.01, 0.01, 0.01) 177: torsion ( 2.384, 5.248, -10.001) ( 2.384, 5.248, -9.999) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -7.633, -2.172, -2.491) ( -7.633, -2.172, -2.491) ( 0.00, 0.00, 0.00) 177: electro ( 1.115, -1.134, 3.669) ( 1.115, -1.134, 3.669) ( 0.00, 0.00, 0.00) 177: 3 ( -5.078, 4.446, -6.954) ( -5.074, 4.459, -6.952) ( 0.07, 0.29, 0.03) 177: bond ( 1.459, 4.293, -0.351) ( 1.460, 4.305, -0.351) ( 0.10, 0.29, 0.00) 177: angle ( -2.925, 0.321, -8.216) ( -2.923, 0.322, -8.214) ( 0.07, 0.01, 0.03) 177: torsion ( -0.484, 0.301, 1.681) ( -0.484, 0.301, 1.681) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.960, -0.223, -0.119) ( -3.960, -0.223, -0.119) ( 0.00, 0.00, 0.00) 177: electro ( 0.833, -0.247, 0.052) ( 0.833, -0.247, 0.052) ( 0.00, 0.00, 0.00) 177: 4 ( 0.711, 2.002, -4.913) ( 0.717, 2.008, -4.907) ( 0.45, 0.30, 0.13) 177: bond ( 2.553, -2.568, -2.673) ( 2.558, -2.564, -2.668) ( 0.18, 0.18, 0.19) 177: angle ( 6.931, 6.816, 0.094) ( 6.933, 6.818, 0.096) ( 0.02, 0.02, 0.01) 177: torsion ( 0.207, 1.182, -0.937) ( 0.207, 1.182, -0.937) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00) 177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40) 177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46) 177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00) 177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.944, -0.045, -0.815) ( -0.944, -0.045, -0.815) ( 0.00, 0.00, 0.00) 177: electro ( 0.413, -0.650, 0.106) ( 0.413, -0.650, 0.106) ( 0.00, 0.00, 0.00) 177: 6 (-36.959, 41.759, 10.918) (-36.945, 41.776, 10.920) ( 0.04, 0.04, 0.02) 177: bond (-35.916, 42.475, 9.669) (-35.905, 42.491, 9.670) ( 0.03, 0.04, 0.01) 177: angle ( 17.939, 12.987, 9.543) ( 17.941, 12.988, 9.543) ( 0.01, 0.01, 0.01) 177: torsion ( -0.378, -0.725, 1.780) ( -0.378, -0.725, 1.781) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-18.582, -23.931, -9.878) (-18.581, -23.931, -9.877) ( 0.00, 0.00, 0.00) 177: electro ( -0.021, 10.953, -0.197) ( -0.021, 10.953, -0.197) ( 0.00, 0.00, 0.00) 177: 7 (-199.429, 120.899, -77.246) (-199.398, 120.930, -77.238) ( 0.02, 0.03, 0.01) 177: bond ( 13.550, -89.413, -25.470) ( 13.572, -89.390, -25.463) ( 0.16, 0.03, 0.03) 177: angle (-210.716, 213.999, -68.344) (-210.707, 214.006, -68.343) ( 0.00, 0.00, 0.00) 177: torsion ( -4.940, -8.461, 21.084) ( -4.940, -8.461, 21.085) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.003, 3.819, 1.416) ( 8.003, 3.819, 1.416) ( 0.00, 0.00, 0.00) 177: electro ( -5.327, 0.956, -5.932) ( -5.327, 0.956, -5.932) ( 0.00, 0.00, 0.00) 177: 8 ( 17.829, -6.420, -8.233) ( 17.839, -6.411, -8.232) ( 0.06, 0.14, 0.02) 177: bond ( 11.126, -10.112, -2.792) ( 11.135, -10.104, -2.792) ( 0.08, 0.07, 0.02) 177: angle ( 2.321, 2.490, 0.248) ( 2.323, 2.491, 0.248) ( 0.07, 0.06, 0.02) 177: torsion ( 1.088, 3.350, -7.788) ( 1.088, 3.350, -7.788) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.125, -0.148, -0.002) ( 0.125, -0.148, -0.002) ( 0.00, 0.00, 0.00) 177: electro ( 3.169, -2.000, 2.101) ( 3.169, -2.000, 2.101) ( 0.00, 0.00, 0.00) 177: 9 (225.116, -321.223, 133.735) (225.145, -321.196, 133.756) ( 0.01, 0.01, 0.02) 177: bond ( -7.634, -53.638, -8.757) ( -7.613, -53.619, -8.744) ( 0.28, 0.04, 0.15) 177: angle (237.812, -267.792, 150.866) (237.821, -267.785, 150.875) ( 0.00, 0.00, 0.01) 177: torsion ( -4.970, -6.735, -10.679) ( -4.970, -6.735, -10.679) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.986, 8.543, 3.971) ( 1.986, 8.543, 3.971) ( 0.00, 0.00, 0.00) 177: electro ( -2.078, -1.601, -1.667) ( -2.078, -1.601, -1.667) ( 0.00, 0.00, 0.00) 177: 10 ( 18.528, 116.935, -222.952) ( 18.546, 116.955, -222.926) ( 0.10, 0.02, 0.01) 177: bond ( 2.883, 25.720, 65.467) ( 2.898, 25.734, 65.488) ( 0.52, 0.05, 0.03) 177: angle ( 6.976, 87.919, -281.200) ( 6.979, 87.924, -281.195) ( 0.04, 0.01, 0.00) 177: torsion ( -3.682, -6.591, -12.371) ( -3.682, -6.591, -12.372) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.215, 13.749, 3.629) ( 13.216, 13.749, 3.630) ( 0.00, 0.00, 0.00) 177: electro ( -0.864, -3.861, 1.523) ( -0.864, -3.861, 1.523) ( 0.00, 0.00, 0.00) 177: 11 (-263.679, 218.198, 51.373) (-263.650, 218.212, 51.399) ( 0.01, 0.01, 0.05) 177: bond (-86.760, 50.952, 24.119) (-86.735, 50.959, 24.136) ( 0.03, 0.01, 0.07) 177: angle (-183.958, 105.187, 32.275) (-183.954, 105.194, 32.283) ( 0.00, 0.01, 0.03) 177: torsion ( 11.442, 45.536, -10.233) ( 11.442, 45.536, -10.232) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.258, 8.635, 3.973) ( -4.258, 8.635, 3.973) ( 0.01, 0.00, 0.00) 177: electro ( -0.145, 7.888, 1.239) ( -0.145, 7.888, 1.239) ( 0.00, 0.00, 0.00) 177: 12 ( 33.659, -29.203, -13.271) ( 33.660, -29.198, -13.260) ( 0.00, 0.02, 0.08) 177: bond ( -2.965, -10.550, -17.782) ( -2.964, -10.546, -17.773) ( 0.01, 0.03, 0.06) 177: angle ( 29.381, -16.906, 5.130) ( 29.382, -16.904, 5.130) ( 0.00, 0.01, 0.01) 177: torsion ( 2.468, -2.830, 1.267) ( 2.468, -2.830, 1.267) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.831, 3.273, -1.575) ( 6.831, 3.273, -1.575) ( 0.00, 0.00, 0.00) 177: electro ( -2.057, -2.191, -0.311) ( -2.057, -2.191, -0.311) ( 0.00, 0.00, 0.00) 177: 13 ( 34.183, -87.299, 25.278) ( 34.193, -87.289, 25.282) ( 0.03, 0.01, 0.02) 177: bond ( 19.364, -72.216, 32.658) ( 19.373, -72.208, 32.660) ( 0.05, 0.01, 0.01) 177: angle ( 19.573, -26.239, -15.673) ( 19.574, -26.237, -15.671) ( 0.01, 0.01, 0.01) 177: torsion ( -2.281, 5.380, 13.128) ( -2.280, 5.380, 13.128) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.612, 3.838, -4.037) ( -2.611, 3.839, -4.037) ( 0.01, 0.00, 0.00) 177: electro ( 0.138, 1.937, -0.798) ( 0.138, 1.937, -0.798) ( 0.00, 0.00, 0.00) 177: 14 (-146.962, -31.735, 70.658) (-146.940, -31.723, 70.705) ( 0.02, 0.04, 0.07) 177: bond ( 62.265, 2.720, -105.238) ( 62.280, 2.728, -105.200) ( 0.02, 0.27, 0.04) 177: angle (-199.845, -11.711, 169.340) (-199.837, -11.707, 169.347) ( 0.00, 0.04, 0.00) 177: torsion ( -3.423, -15.710, 3.976) ( -3.423, -15.710, 3.976) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.752, -0.703, 4.859) ( -9.752, -0.703, 4.859) ( 0.00, 0.00, 0.00) 177: electro ( 3.792, -6.331, -2.278) ( 3.792, -6.331, -2.278) ( 0.00, 0.00, 0.00) 177: 15 ( 26.723, -0.726, -10.858) ( 26.726, -0.714, -10.856) ( 0.01, 0.94, 0.03) 177: bond ( -0.092, -2.399, -0.719) ( -0.092, -2.387, -0.718) ( 0.00, 0.53, 0.08) 177: angle ( 27.753, 2.469, -11.756) ( 27.757, 2.469, -11.754) ( 0.01, 0.01, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.584, 0.797, 0.768) ( -2.584, 0.797, 0.768) ( 0.00, 0.00, 0.00) 177: electro ( 1.645, -1.594, 0.848) ( 1.645, -1.594, 0.848) ( 0.00, 0.00, 0.00) 177: 16 ( 62.434, -27.811, 26.947) ( 62.438, -27.810, 26.973) ( 0.01, 0.01, 0.10) 177: bond ( -3.261, -2.027, 15.582) ( -3.260, -2.027, 15.608) ( 0.03, 0.02, 0.16) 177: angle ( 64.819, -38.061, 8.596) ( 64.821, -38.059, 8.596) ( 0.00, 0.00, 0.00) 177: torsion ( 5.845, 10.205, 2.546) ( 5.845, 10.205, 2.546) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.040, -0.891, 3.300) ( -9.040, -0.891, 3.300) ( 0.00, 0.00, 0.00) 177: electro ( 4.070, 2.963, -3.077) ( 4.070, 2.963, -3.077) ( 0.00, 0.00, 0.00) 177: 17 (-111.712, 155.037, -72.705) (-111.687, 155.062, -72.679) ( 0.02, 0.02, 0.03) 177: bond (-61.202, 38.262, -28.857) (-61.186, 38.277, -28.840) ( 0.03, 0.04, 0.06) 177: angle (-47.834, 110.585, -38.924) (-47.825, 110.594, -38.915) ( 0.02, 0.01, 0.02) 177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq6_iib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq7_iid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqv_a1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqw_iie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br1_pfp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br6_hsl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brb_pfq.sdf 177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00) 177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18) 177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10) 177: angle ( -6.494, -32.659, -49.288) ( -6.485, -32.649, -49.279) ( 0.14, 0.03, 0.02) 177: torsion ( -0.656, -30.683, 14.655) ( -0.656, -30.683, 14.655) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.375, -3.297, -0.779) ( 2.376, -3.297, -0.779) ( 0.01, 0.00, 0.01) 177: electro ( -4.893, 0.633, 0.495) ( -4.893, 0.633, 0.495) ( 0.00, 0.00, 0.00) 177: 19 ( 47.130, -64.556, -23.523) ( 47.157, -64.529, -23.496) ( 0.06, 0.04, 0.11) 177: bond ( 6.702, -5.903, -10.312) ( 6.720, -5.885, -10.294) ( 0.28, 0.31, 0.18) 177: angle ( 35.929, -62.760, 8.488) ( 35.937, -62.752, 8.496) ( 0.02, 0.01, 0.09) 177: torsion ( -4.275, -1.779, -0.880) ( -4.275, -1.779, -0.880) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.580, 4.470, -19.699) ( 8.580, 4.470, -19.698) ( 0.00, 0.00, 0.00) 177: electro ( 0.194, 1.417, -1.119) ( 0.194, 1.417, -1.119) ( 0.00, 0.00, 0.00) 177: 20 ( 66.259, 1.063, 44.559) ( 66.286, 1.090, 44.586) ( 0.04, 2.51, 0.06) 177: bond ( 16.923, 12.912, 10.627) ( 16.941, 12.930, 10.646) ( 0.11, 0.14, 0.17) 177: angle ( 41.049, -17.605, 36.677) ( 41.058, -17.597, 36.685) ( 0.02, 0.04, 0.02) 177: torsion ( 4.433, -3.963, -2.662) ( 4.433, -3.963, -2.662) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.881, 8.342, 0.937) ( 3.882, 8.343, 0.937) ( 0.00, 0.00, 0.01) 177: electro ( -0.028, 1.377, -1.020) ( -0.028, 1.377, -1.020) ( 0.00, 0.00, 0.00) 177: 21 (161.649, -26.573, 179.307) (161.666, -26.533, 179.332) ( 0.01, 0.15, 0.01) 177: bond ( 94.358, 10.667, 108.046) ( 94.370, 10.699, 108.064) ( 0.01, 0.30, 0.02) 177: angle ( 77.084, -26.454, 48.484) ( 77.089, -26.445, 48.490) ( 0.01, 0.03, 0.01) 177: torsion ( 4.284, 1.677, -0.546) ( 4.284, 1.677, -0.545) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -9.887, -10.429, 18.556) ( -9.887, -10.429, 18.557) ( 0.00, 0.00, 0.00) 177: electro ( -4.190, -2.034, 4.766) ( -4.190, -2.034, 4.766) ( 0.00, 0.00, 0.00) 177: 22 ( 16.326, -2.093, -12.862) ( 16.329, -2.087, -12.851) ( 0.02, 0.27, 0.09) 177: bond ( 1.374, -9.398, -16.143) ( 1.374, -9.395, -16.132) ( 0.01, 0.04, 0.06) 177: angle ( 13.409, 3.381, -0.828) ( 13.411, 3.383, -0.828) ( 0.02, 0.06, 0.05) 177: torsion ( -2.701, 3.135, -2.055) ( -2.701, 3.135, -2.056) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.563, 3.317, 4.624) ( 4.564, 3.317, 4.624) ( 0.01, 0.00, 0.00) 177: electro ( -0.319, -2.527, 1.540) ( -0.319, -2.527, 1.540) ( 0.00, 0.00, 0.00) 177: 23 (-128.902, -31.257, -143.473) (-128.891, -31.236, -143.459) ( 0.01, 0.07, 0.01) 177: bond (-109.862, -24.952, -130.010) (-109.852, -24.937, -129.998) ( 0.01, 0.06, 0.01) 177: angle (-20.264, 1.010, -19.757) (-20.263, 1.015, -19.755) ( 0.00, 0.53, 0.01) 177: torsion ( -4.483, -0.658, 3.897) ( -4.482, -0.658, 3.897) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.898, -9.446, 3.735) ( 1.898, -9.445, 3.735) ( 0.00, 0.00, 0.00) 177: electro ( 3.808, 2.789, -1.338) ( 3.808, 2.789, -1.338) ( 0.00, 0.00, 0.00) 177: 24 ( -8.341, 2.414, -5.418) ( -8.334, 2.421, -5.413) ( 0.09, 0.30, 0.08) 177: bond ( -6.765, 6.691, -4.681) ( -6.759, 6.697, -4.679) ( 0.09, 0.08, 0.06) 177: angle ( -5.987, -8.347, -3.300) ( -5.986, -8.345, -3.298) ( 0.02, 0.02, 0.05) 177: torsion ( -0.111, 0.005, 0.168) ( -0.111, 0.005, 0.168) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.529, 4.505, 1.876) ( 4.529, 4.505, 1.876) ( 0.00, 0.00, 0.00) 177: electro ( -0.007, -0.441, 0.519) ( -0.007, -0.441, 0.519) ( 0.00, 0.00, 0.00) 177: 25 (-13.180, -6.027, 0.187) (-13.174, -6.021, 0.194) ( 0.04, 0.10, 0.14) 177: bond ( -6.492, -6.842, 7.764) ( -6.488, -6.838, 7.769) ( 0.06, 0.07, 0.07) 177: angle (-10.193, -2.422, -10.642) (-10.192, -2.420, -10.641) ( 0.01, 0.06, 0.01) 177: torsion ( 0.015, -0.018, -0.004) ( 0.015, -0.018, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.489, 3.271, 2.934) ( 3.489, 3.271, 2.934) ( 0.00, 0.00, 0.00) 177: electro ( 0.001, -0.016, 0.136) ( 0.001, -0.016, 0.136) ( 0.00, 0.00, 0.00) 177: 26 ( -6.072, -6.676, -11.912) ( -6.068, -6.669, -11.903) ( 0.07, 0.10, 0.07) 177: bond ( 4.340, -7.274, -8.578) ( 4.342, -7.268, -8.571) ( 0.04, 0.07, 0.08) 177: angle (-14.802, -2.793, -5.131) (-14.800, -2.791, -5.130) ( 0.01, 0.05, 0.02) 177: torsion ( -0.025, 0.231, -0.209) ( -0.025, 0.231, -0.209) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.175, 3.216, 1.878) ( 4.175, 3.216, 1.878) ( 0.00, 0.00, 0.00) 177: electro ( 0.239, -0.056, 0.129) ( 0.239, -0.056, 0.129) ( 0.00, 0.00, 0.00) 177: 27 ( -7.930, 6.898, 0.377) ( -7.923, 6.906, 0.381) ( 0.10, 0.11, 0.16) 177: bond ( -7.674, 7.398, -4.124) ( -7.668, 7.404, -4.122) ( 0.08, 0.08, 0.05) 177: angle ( -4.404, 2.474, 12.635) ( -4.403, 2.475, 12.637) ( 0.02, 0.05, 0.02) 177: torsion ( -0.939, -0.873, 0.177) ( -0.939, -0.873, 0.177) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.164, -1.720, -8.316) ( 5.164, -1.720, -8.316) ( 0.00, 0.00, 0.00) 177: electro ( -0.077, -0.380, 0.004) ( -0.077, -0.380, 0.004) ( 0.00, 0.00, 0.00) 177: 28 ( -1.673, 11.278, 8.469) ( -1.664, 11.283, 8.474) ( 0.50, 0.05, 0.06) 177: bond ( 7.443, 5.640, 5.085) ( 7.450, 5.644, 5.088) ( 0.09, 0.07, 0.06) 177: angle (-12.872, 8.560, 9.347) (-12.871, 8.561, 9.348) ( 0.01, 0.02, 0.02) 177: torsion ( -0.163, 0.947, -0.812) ( -0.163, 0.947, -0.812) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.057, -3.384, -5.345) ( 4.057, -3.384, -5.345) ( 0.00, 0.00, 0.00) 177: electro ( -0.138, -0.486, 0.195) ( -0.138, -0.486, 0.195) ( 0.00, 0.00, 0.00) 177: 29 (-11.864, 1.706, 10.277) (-11.860, 1.712, 10.285) ( 0.04, 0.36, 0.08) 177: bond ( -6.333, -7.421, 8.992) ( -6.330, -7.416, 8.999) ( 0.05, 0.06, 0.07) 177: angle ( -7.898, 12.822, 5.013) ( -7.897, 12.824, 5.014) ( 0.02, 0.01, 0.02) 177: torsion ( 0.783, -0.088, 0.479) ( 0.783, -0.088, 0.479) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.664, -3.431, -4.196) ( 1.664, -3.431, -4.196) ( 0.00, 0.00, 0.00) 177: electro ( -0.080, -0.176, -0.010) ( -0.080, -0.176, -0.010) ( 0.00, 0.00, 0.00) 177: 30 ( 7.091, 27.558, 8.407) ( 7.093, 27.573, 8.409) ( 0.03, 0.05, 0.02) 177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01) 177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01) 177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00) 177: 31 (-22.391, 51.361, -14.964) (-22.388, 51.382, -14.956) ( 0.01, 0.04, 0.05) 177: bond ( 6.860, 28.919, 15.644) ( 6.861, 28.939, 15.650) ( 0.02, 0.07, 0.04) 177: angle (-41.399, 32.772, -42.455) (-41.398, 32.773, -42.454) ( 0.00, 0.00, 0.00) 177: torsion ( -0.709, -0.239, 0.753) ( -0.709, -0.239, 0.753) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.115, -10.092, 3.590) ( 3.115, -10.092, 3.590) ( 0.00, 0.00, 0.00) 177: electro ( 9.743, 0.001, 7.505) ( 9.743, 0.001, 7.505) ( 0.00, 0.00, 0.00) 177: ok 32 # gradients 177: ok 33 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 ( 9.939, -1.844, 0.003) ( 9.975, -1.828, 0.032) ( 0.36, 0.87, 0.01) 177: bond ( 3.343, -0.578, 0.071) ( 3.368, -0.569, 0.092) ( 0.74, 0.55, 0.15) 177: angle ( 31.094, -5.861, -0.074) ( 31.105, -5.859, -0.069) ( 0.03, 0.05, 0.04) 177: torsion ( 0.003, 0.006, -0.008) ( 0.003, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: oop ( 0.000, 0.002, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 177: vdw (-23.368, 4.375, 0.016) (-23.367, 4.375, 0.016) ( 0.00, 0.00, 0.00) 177: electro ( -1.134, 0.212, 0.001) ( -1.134, 0.212, 0.001) ( 0.00, 0.00, 0.00) 177: 2 ( 28.160, 0.299, 9.627) ( 28.197, 0.315, 9.655) ( 0.13, 0.47, 0.29) 177: bond ( 65.349, -12.154, 0.347) ( 65.377, -12.146, 0.365) ( 0.04, 0.07, 0.64) 177: angle (-20.964, 1.627, -3.468) (-20.956, 1.630, -3.461) ( 0.04, 0.21, 0.21) 177: torsion ( -0.099, -0.520, 0.342) ( -0.099, -0.517, 0.343) ( 0.00, 0.18, 0.05) 177: oop ( -0.006, -0.032, 0.021) ( -0.006, -0.031, 0.021) ( 0.00, 0.00, 0.00) 177: vdw (-14.566, 12.237, 14.094) (-14.566, 12.237, 14.095) ( 0.00, 0.00, 0.00) 177: electro ( -1.554, -0.858, -1.709) ( -1.554, -0.858, -1.709) ( 0.00, 0.00, 0.00) 177: 3 (-45.505, -25.091, -54.783) (-45.469, -25.075, -54.756) ( 0.08, 0.06, 0.05) 177: bond (-27.912, -50.685, -84.497) (-27.885, -50.676, -84.479) ( 0.10, 0.02, 0.02) 177: angle (-31.895, 12.396, 11.675) (-31.886, 12.399, 11.682) ( 0.03, 0.03, 0.06) 177: torsion ( 0.506, 2.702, -1.797) ( 0.507, 2.705, -1.796) ( 0.01, 0.12, 0.08) 177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 13.729, 10.503, 19.852) ( 13.730, 10.503, 19.852) ( 0.00, 0.00, 0.00) 177: electro ( 0.064, -0.017, -0.009) ( 0.064, -0.017, -0.009) ( 0.00, 0.00, 0.00) 177: 4 (-100.866, 18.886, 0.220) (-100.831, 18.902, 0.248) ( 0.04, 0.09, 0.62) 177: bond (-146.522, 27.515, 0.261) (-146.497, 27.525, 0.282) ( 0.02, 0.03, 0.54) 177: angle ( 25.917, -4.877, -0.055) ( 25.927, -4.873, -0.049) ( 0.04, 0.08, 0.03) 177: torsion ( -0.011, -0.056, 0.029) ( -0.011, -0.053, 0.030) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.650, -3.678, -0.015) ( 19.651, -3.678, -0.015) ( 0.00, 0.00, 0.00) 177: electro ( 0.100, -0.019, -0.000) ( 0.100, -0.019, -0.000) ( 0.00, 0.00, 0.00) 177: 5 (-33.743, 39.837, 54.381) (-33.706, 39.853, 54.408) ( 0.11, 0.04, 0.05) 177: bond ( -7.951, 57.195, 84.198) ( -7.923, 57.203, 84.216) ( 0.35, 0.01, 0.02) 177: angle (-34.355, -0.042, -11.650) (-34.346, -0.038, -11.643) ( 0.02, 0.02, 0.06) 177: torsion ( -0.473, -2.543, 1.684) ( -0.473, -2.540, 1.686) ( 0.01, 0.12, 0.08) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bre_kj2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brg_dfy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brh_dfw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brm_dfz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brn_df1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bro_df2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brp_sie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bsm_bsm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt0_ct5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt4_ca2.sdf 208: ok 95 # SMARTS matched the SMILES molecule 208: ok 96 # SMARTS matched the SMILES molecule 208: ok 97 # SMARTS matched the SMILES molecule 208: ok 98 # SMARTS matched the SMILES molecule 208: ok 99 # SMARTS matched the SMILES molecule 208: ok 100 # SMARTS matched the SMILES molecule 208: ok 101 # SMARTS matched the SMILES molecule 208: ok 102 # SMARTS matched the SMILES molecule 208: ok 103 # SMARTS matched the SMILES molecule 208: ok 104 # SMARTS matched the SMILES molecule 208: ok 105 # SMARTS matched the SMILES molecule 208: ok 106 # SMARTS matched the SMILES molecule 208: ok 107 # SMARTS matched the SMILES molecule 208: ok 108 # SMARTS matched the SMILES molecule 208: ok 109 # SMARTS matched the SMILES molecule 208: ok 110 # SMARTS matched the SMILES molecule 208: ok 111 # SMARTS matched the SMILES molecule 208: ok 112 # SMARTS matched the SMILES molecule 208: ok 113 # SMARTS matched the SMILES molecule 208: ok 114 # SMARTS matched the SMILES molecule 208: ok 115 # SMARTS matched the SMILES molecule 208: ok 116 # SMARTS matched the SMILES molecule 208: ok 117 # SMARTS matched the SMILES molecule 208: ok 118 # SMARTS matched the SMILES molecule 208: ok 119 # SMARTS matched the SMILES molecule 208: ok 120 # SMARTS matched the SMILES molecule 208: ok 121 # SMARTS matched the SMILES molecule 208: ok 122 # SMARTS matched the SMILES molecule 208: ok 123 # SMARTS matched the SMILES molecule 208: ok 124 # SMARTS matched the SMILES molecule 208: ok 125 # SMARTS matched the SMILES molecule 208: ok 126 # SMARTS matched the SMILES molecule 208: ok 127 # SMARTS matched the SMILES molecule 208: ok 128 # SMARTS matched the SMILES molecule 208: ok 129 # SMARTS matched the SMILES molecule 208: ok 130 # SMARTS matched the SMILES molecule 208: ok 131 # SMARTS matched the SMILES molecule 208: ok 132 # SMARTS matched the SMILES molecule 208: ok 133 # SMARTS matched the SMILES molecule 208: ok 134 # SMARTS matched the SMILES molecule 208: ok 135 # SMARTS matched the SMILES molecule 208: ok 136 # SMARTS matched the SMILES molecule 208: ok 137 # SMARTS matched the SMILES molecule 208: ok 138 # SMARTS matched the SMILES molecule 208: ok 139 # SMARTS matched the SMILES molecule 208: ok 140 # SMARTS matched the SMILES molecule 208: ok 141 # SMARTS matched the SMILES molecule 208: ok 142 # SMARTS matched the SMILES molecule 208: ok 143 # SMARTS matched the SMILES molecule 208: ok 144 # SMARTS matched the SMILES molecule 208: ok 145 # SMARTS matched the SMILES molecule 208: ok 146 # SMARTS matched the SMILES molecule 208: ok 147 # SMARTS matched the SMILES molecule 208: ok 148 # SMARTS matched the SMILES molecule 208: ok 149 # SMARTS matched the SMILES molecule 208: ok 150 # SMARTS matched the SMILES molecule 208: ok 151 # SMARTS matched the SMILES molecule 208: ok 152 # SMARTS matched the SMILES molecule 208: ok 153 # SMARTS matched the SMILES molecule 208: ok 154 # SMARTS matched the SMILES molecule 208: ok 155 # SMARTS matched the SMILES molecule 208: ok 156 # SMARTS matched the SMILES molecule 208: ok 157 # SMARTS matched the SMILES molecule 208: ok 158 # SMARTS matched the SMILES molecule 208: ok 159 # SMARTS matched the SMILES molecule 208: ok 160 # SMARTS matched the SMILES molecule 208: ok 161 # SMARTS matched the SMILES molecule 208: ok 162 # SMARTS matched the SMILES molecule 208: ok 163 # SMARTS matched the SMILES molecule 208: ok 164 # SMARTS matched the SMILES molecule 208: ok 165 # SMARTS matched the SMILES molecule 208: ok 166 # SMARTS matched the SMILES molecule 208: ok 167 # SMARTS matched the SMILES molecule 208: ok 168 # SMARTS matched the SMILES molecule 208: ok 169 # SMARTS matched the SMILES molecule 208: ok 170 # SMARTS matched the SMILES molecule 208: ok 171 # SMARTS matched the SMILES molecule 208: ok 172 # SMARTS matched the SMILES molecule 208: ok 173 # SMARTS matched the SMILES molecule 208: ok 174 # SMARTS matched the SMILES molecule 208: ok 175 # SMARTS matched the SMILES molecule 208: ok 176 # SMARTS matched the SMILES molecule 208: ok 177 # SMARTS matched the SMILES molecule 208: ok 178 # SMARTS matched the SMILES molecule 208: ok 179 # SMARTS matched the SMILES molecule 208: ok 180 # SMARTS matched the SMILES molecule 208: ok 181 # SMARTS matched the SMILES molecule 208: ok 182 # SMARTS matched the SMILES molecule 208: ok 183 # SMARTS matched the SMILES molecule 208: ok 184 # SMARTS matched the SMILES molecule 208: ok 185 # SMARTS matched the SMILES molecule 208: ok 186 # SMARTS matched the SMILES molecule 208: ok 187 # SMARTS matched the SMILES molecule 177: oop ( -0.002, -0.010, 0.007) ( -0.002, -0.010, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 8.972, -14.754, -19.867) ( 8.972, -14.754, -19.866) ( 0.00, 0.00, 0.00) 177: electro ( 0.066, -0.008, 0.009) ( 0.066, -0.008, 0.009) ( 0.00, 0.00, 0.00) 177: 6 ( 26.431, -10.762, -9.864) ( 26.468, -10.746, -9.836) ( 0.14, 0.15, 0.28) 177: bond ( 65.571, -12.525, -0.673) ( 65.598, -12.516, -0.654) ( 0.04, 0.07, 1.25) 177: angle (-20.069, 6.056, 3.500) (-20.061, 6.059, 3.507) ( 0.04, 0.05, 0.20) 177: torsion ( 0.082, 0.448, -0.301) ( 0.082, 0.451, -0.299) ( 0.00, 0.16, 0.05) 177: oop ( 0.006, 0.030, -0.021) ( 0.006, 0.031, -0.020) ( 0.00, 0.00, 0.00) 177: vdw (-18.022, -6.133, -14.081) (-18.022, -6.133, -14.080) ( 0.00, 0.00, 0.00) 177: electro ( -1.136, 1.362, 1.710) ( -1.136, 1.362, 1.710) ( 0.00, 0.00, 0.00) 177: 7 ( 43.541, -7.873, -0.219) ( 43.576, -7.844, -0.204) ( 0.08, 0.37, 0.33) 177: bond ( 62.966, -11.497, -0.240) ( 62.991, -11.476, -0.232) ( 0.04, 0.18, 0.18) 177: angle ( -8.473, 1.575, 0.022) ( -8.463, 1.581, 0.026) ( 0.12, 0.39, 0.01) 177: torsion ( -0.001, -0.004, 0.001) ( -0.001, -0.003, 0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.001) ( -0.000, -0.000, -0.001) ( 0.00, 0.00, 0.00) 177: vdw (-10.662, 2.000, -0.002) (-10.661, 2.000, -0.001) ( 0.01, 0.01, 0.00) 177: electro ( -0.290, 0.054, 0.000) ( -0.290, 0.054, 0.000) ( 0.00, 0.00, 0.00) 177: 8 (-21.512, 8.533, -2.211) (-21.475, 8.561, -2.197) ( 0.17, 0.33, 0.64) 177: bond (-14.149, -11.677, 8.514) (-14.120, -11.658, 8.521) ( 0.20, 0.16, 0.08) 177: angle ( 3.182, -11.624, 6.552) ( 3.190, -11.617, 6.555) ( 0.26, 0.06, 0.04) 177: torsion ( 0.078, 0.413, 0.693) ( 0.078, 0.415, 0.697) ( 0.00, 0.06, 0.28) 177: oop ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.010) ( 0.00, 0.00, 0.00) 177: vdw (-10.303, 31.921, -18.294) (-10.303, 31.922, -18.294) ( 0.00, 0.00, 0.00) 177: electro ( -0.319, -0.494, 0.334) ( -0.319, -0.494, 0.334) ( 0.00, 0.00, 0.00) 177: 9 ( 48.973, 3.976, -7.897) ( 49.009, 4.004, -7.883) ( 0.08, 0.71, 0.17) 177: bond ( 14.699, -28.406, 15.232) ( 14.727, -28.387, 15.238) ( 0.19, 0.07, 0.04) 177: angle ( 10.705, 7.865, -5.884) ( 10.713, 7.872, -5.882) ( 0.07, 0.09, 0.04) 177: torsion ( -0.002, -0.014, -0.025) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.01) 177: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 177: vdw ( 23.330, 24.333, -17.077) ( 23.331, 24.334, -17.077) ( 0.00, 0.00, 0.00) 177: electro ( 0.241, 0.197, -0.145) ( 0.241, 0.197, -0.145) ( 0.00, 0.00, 0.00) 177: 10 (-17.572, 3.303, 0.003) (-17.551, 3.326, 0.014) ( 0.12, 0.71, 0.00) 177: bond (-30.271, 5.697, -0.018) (-30.260, 5.718, -0.010) ( 0.04, 0.37, 0.01) 177: angle ( -9.557, 1.759, 0.022) ( -9.549, 1.761, 0.022) ( 0.09, 0.08, 0.00) 177: torsion ( 0.002, 0.010, 0.016) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 24.936, -4.665, -0.019) ( 24.936, -4.665, -0.019) ( 0.00, 0.00, 0.00) 177: electro ( -2.681, 0.502, 0.002) ( -2.681, 0.502, 0.002) ( 0.00, 0.00, 0.00) 177: 11 ( 43.607, -21.492, 7.803) ( 43.645, -21.465, 7.816) ( 0.09, 0.13, 0.17) 177: bond ( 23.408, 21.070, -15.181) ( 23.439, 21.088, -15.174) ( 0.13, 0.08, 0.04) 177: angle ( 7.071, -11.144, 5.829) ( 7.078, -11.137, 5.832) ( 0.11, 0.07, 0.04) 177: torsion ( -0.004, -0.020, -0.035) ( -0.004, -0.019, -0.031) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.002, -0.004) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 177: vdw ( 12.978, -31.126, 17.049) ( 12.978, -31.125, 17.049) ( 0.00, 0.00, 0.00) 177: electro ( 0.154, -0.270, 0.145) ( 0.154, -0.270, 0.145) ( 0.00, 0.00, 0.00) 177: 12 (-22.333, -0.735, 2.460) (-22.296, -0.706, 2.474) ( 0.16, 2.08, 0.57) 177: bond ( -8.286, 15.559, -8.353) ( -8.259, 15.579, -8.346) ( 0.33, 0.13, 0.08) 177: angle ( 7.262, 9.568, -6.515) ( 7.270, 9.575, -6.513) ( 0.12, 0.07, 0.04) 177: torsion ( -0.075, -0.398, -0.671) ( -0.075, -0.397, -0.667) ( 0.00, 0.06, 0.27) 177: oop ( 0.001, 0.007, 0.012) ( 0.001, 0.008, 0.013) ( 0.00, 0.00, 0.00) 177: vdw (-21.116, -26.047, 18.320) (-21.116, -26.047, 18.321) ( 0.00, 0.00, 0.00) 177: electro ( -0.119, 0.576, -0.333) ( -0.119, 0.576, -0.333) ( 0.00, 0.00, 0.00) 177: 13 ( -3.438, -4.662, 3.047) ( -3.431, -4.655, 3.051) ( 0.21, 0.17, 0.14) 177: bond ( -3.155, -3.471, 2.414) ( -3.150, -3.464, 2.417) ( 0.16, 0.18, 0.12) 177: angle ( -1.327, 0.924, -0.402) ( -1.325, 0.925, -0.401) ( 0.16, 0.10, 0.01) 177: torsion ( -0.010, -0.054, -0.092) ( -0.010, -0.054, -0.091) ( 0.00, 0.00, 0.01) 177: oop ( -0.001, -0.003, -0.005) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) 177: vdw ( 0.656, -1.568, 0.868) ( 0.656, -1.568, 0.868) ( 0.00, 0.00, 0.00) 177: electro ( 0.399, -0.490, 0.264) ( 0.399, -0.490, 0.264) ( 0.00, 0.00, 0.00) 177: 14 ( -1.038, -6.052, 3.764) ( -1.032, -6.042, 3.767) ( 0.51, 0.16, 0.10) 177: bond ( 1.964, -3.904, 2.094) ( 1.966, -3.895, 2.096) ( 0.12, 0.24, 0.13) 177: angle ( -4.094, -1.377, 1.278) ( -4.091, -1.377, 1.278) ( 0.07, 0.03, 0.02) 177: torsion ( 0.005, 0.024, 0.041) ( 0.005, 0.025, 0.041) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.289, 0.109, -0.100) ( 0.289, 0.109, -0.100) ( 0.00, 0.00, 0.00) 177: electro ( 0.800, -0.904, 0.451) ( 0.800, -0.904, 0.451) ( 0.00, 0.00, 0.00) 177: 15 ( 39.547, 17.387, 40.717) ( 39.575, 17.414, 40.744) ( 0.07, 0.15, 0.07) 177: bond ( 13.148, 10.036, 18.899) ( 13.166, 10.055, 18.918) ( 0.14, 0.19, 0.10) 177: angle ( 18.212, 2.244, 10.544) ( 18.220, 2.251, 10.551) ( 0.05, 0.30, 0.07) 177: torsion ( -0.087, -0.474, 0.315) ( -0.087, -0.473, 0.315) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.697, 5.765, 11.093) ( 7.697, 5.765, 11.094) ( 0.01, 0.00, 0.00) 177: electro ( 0.577, -0.184, -0.134) ( 0.577, -0.184, -0.134) ( 0.00, 0.00, 0.00) 177: 16 (-21.609, 4.057, 0.045) (-21.594, 4.059, 0.048) ( 0.07, 0.05, 0.01) 177: bond ( -9.567, 1.788, 0.006) ( -9.552, 1.789, 0.006) ( 0.15, 0.03, 0.00) 177: angle ( 0.003, 0.018, 0.026) ( 0.004, 0.019, 0.028) ( 0.00, 0.00, 0.01) 177: torsion ( -0.001, -0.005, 0.003) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 177: vdw ( -8.832, 1.655, 0.008) ( -8.832, 1.655, 0.008) ( 0.00, 0.01, 0.00) 177: electro ( -3.213, 0.602, 0.002) ( -3.213, 0.602, 0.002) ( 0.00, 0.00, 0.00) 177: 17 (-27.099, 9.944, 6.522) (-27.093, 9.949, 6.531) ( 0.02, 0.05, 0.14) 177: bond ( -2.971, 3.963, 5.094) ( -2.968, 3.968, 5.102) ( 0.09, 0.12, 0.15) 177: angle ( 5.464, 0.715, 2.624) ( 5.467, 0.715, 2.625) ( 0.05, 0.00, 0.02) 177: torsion ( -0.047, -0.247, 0.164) ( -0.047, -0.246, 0.164) ( 0.00, 0.01, 0.00) 177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) 177: vdw (-34.109, 3.803, -5.190) (-34.108, 3.803, -5.190) ( 0.00, 0.00, 0.00) 177: electro ( 4.561, 1.700, 3.837) ( 4.561, 1.700, 3.837) ( 0.00, 0.00, 0.00) 177: 18 ( 30.504, -30.620, -40.444) ( 30.531, -30.594, -40.417) ( 0.09, 0.09, 0.07) 177: bond ( 8.498, -14.006, -18.729) ( 8.516, -13.988, -18.710) ( 0.21, 0.13, 0.10) 177: angle ( 16.251, -8.841, -10.464) ( 16.259, -8.834, -10.457) ( 0.05, 0.08, 0.07) 177: torsion ( 0.079, 0.420, -0.281) ( 0.079, 0.420, -0.280) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.071, -8.155, -11.104) ( 5.072, -8.155, -11.103) ( 0.01, 0.00, 0.00) 177: electro ( 0.605, -0.037, 0.133) ( 0.605, -0.037, 0.133) ( 0.00, 0.00, 0.00) 177: 19 (-28.792, 0.611, -6.408) (-28.783, 0.615, -6.399) ( 0.03, 0.21, 0.14) 177: bond ( -4.128, -2.571, -5.000) ( -4.122, -2.569, -4.992) ( 0.13, 0.08, 0.16) 177: angle ( 4.816, -2.635, -2.623) ( 4.818, -2.635, -2.623) ( 0.04, 0.02, 0.02) 177: torsion ( 0.046, 0.249, -0.167) ( 0.046, 0.250, -0.167) ( 0.00, 0.01, 0.00) 177: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.011, 0.007) ( 0.00, 0.00, 0.00) 177: vdw (-33.156, 8.814, 5.218) (-33.155, 8.814, 5.218) ( 0.00, 0.00, 0.00) 177: electro ( 3.632, -3.234, -3.843) ( 3.632, -3.234, -3.843) ( 0.00, 0.00, 0.00) 177: 20 ( -1.417, 5.561, -3.069) ( -1.412, 5.572, -3.065) ( 0.32, 0.19, 0.14) 177: bond ( -1.679, 4.331, -2.400) ( -1.677, 4.341, -2.397) ( 0.09, 0.23, 0.13) 177: angle ( -1.475, -0.360, 0.378) ( -1.472, -0.360, 0.379) ( 0.21, 0.01, 0.01) 177: torsion ( 0.009, 0.049, 0.083) ( 0.009, 0.050, 0.084) ( 0.00, 0.00, 0.01) 177: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.004) ( 0.00, 0.00, 0.00) 177: vdw ( 1.178, 1.225, -0.870) ( 1.178, 1.225, -0.870) ( 0.01, 0.00, 0.00) 177: electro ( 0.549, 0.313, -0.265) ( 0.549, 0.313, -0.265) ( 0.00, 0.00, 0.00) 177: 21 ( 1.256, 6.103, -3.821) ( 1.264, 6.110, -3.817) ( 0.66, 0.11, 0.10) 177: bond ( 3.309, 2.985, -2.153) ( 3.315, 2.991, -2.151) ( 0.19, 0.17, 0.12) 177: angle ( -3.351, 2.788, -1.285) ( -3.350, 2.790, -1.284) ( 0.06, 0.05, 0.02) 177: torsion ( -0.003, -0.018, -0.030) ( -0.003, -0.017, -0.029) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.230, -0.206, 0.099) ( 0.230, -0.206, 0.099) ( 0.00, 0.00, 0.00) 177: electro ( 1.072, 0.553, -0.452) ( 1.072, 0.553, -0.452) ( 0.00, 0.00, 0.00) 177: 22 ( 4.183, 6.263, -8.296) ( 4.188, 6.272, -8.290) ( 0.12, 0.14, 0.06) 177: bond ( -3.539, 5.280, -3.647) ( -3.536, 5.287, -3.644) ( 0.09, 0.14, 0.10) 177: angle ( 8.074, -0.673, -8.814) ( 8.075, -0.672, -8.812) ( 0.02, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.302, 1.409, 4.011) ( -0.302, 1.409, 4.011) ( 0.00, 0.00, 0.00) 177: electro ( -0.049, 0.248, 0.155) ( -0.049, 0.248, 0.155) ( 0.00, 0.00, 0.00) 177: 23 ( 1.760, -9.935, 3.608) ( 1.768, -9.928, 3.612) ( 0.42, 0.07, 0.11) 177: bond ( -4.804, -4.755, 2.671) ( -4.798, -4.749, 2.673) ( 0.13, 0.13, 0.07) 177: angle ( 6.694, -7.578, -1.445) ( 6.695, -7.577, -1.443) ( 0.02, 0.01, 0.14) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.003, 2.330, 2.074) ( -0.003, 2.330, 2.074) ( 0.00, 0.00, 0.00) 177: electro ( -0.127, 0.067, 0.308) ( -0.127, 0.067, 0.308) ( 0.00, 0.00, 0.00) 177: 24 ( 19.965, -2.748, 0.181) ( 19.972, -2.743, 0.189) ( 0.03, 0.18, 0.14) 177: bond ( 4.537, -3.942, -5.382) ( 4.541, -3.938, -5.375) ( 0.10, 0.09, 0.12) 177: angle (-13.992, -2.615, -9.907) (-13.990, -2.614, -9.906) ( 0.01, 0.06, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu2_tf1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu6_tf2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu7_tf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu9_hfv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bua_007.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bub_fpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buc_008.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buw_phb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bv7_gm3.sdf 208: ok 188 # SMARTS matched the SMILES molecule 208: ok 189 # SMARTS matched the SMILES molecule 208: ok 190 # SMARTS matched the SMILES molecule 208: ok 191 # SMARTS matched the SMILES molecule 208: ok 192 # SMARTS matched the SMILES molecule 208: ok 193 # SMARTS matched the SMILES molecule 208: ok 194 # SMARTS matched the SMILES molecule 208: ok 195 # SMARTS matched the SMILES molecule 208: ok 196 # SMARTS matched the SMILES molecule 208: ok 197 # SMARTS matched the SMILES molecule 208: ok 198 # SMARTS matched the SMILES molecule 208: ok 199 # SMARTS matched the SMILES molecule 208: ok 200 # SMARTS matched the SMILES molecule 208: ok 201 # SMARTS matched the SMILES molecule 208: ok 202 # SMARTS matched the SMILES molecule 208: ok 203 # SMARTS matched the SMILES molecule 208: ok 204 # SMARTS matched the SMILES molecule 208: ok 205 # SMARTS matched the SMILES molecule 208: ok 206 # SMARTS matched the SMILES molecule 208: ok 207 # SMARTS matched the SMILES molecule 208: ok 208 # SMARTS matched the SMILES molecule 208: ok 209 # SMARTS matched the SMILES molecule 208: ok 210 # SMARTS matched the SMILES molecule 208: ok 211 # SMARTS matched the SMILES molecule 208: ok 212 # SMARTS matched the SMILES molecule 208: ok 213 # SMARTS matched the SMILES molecule 208: ok 214 # SMARTS matched the SMILES molecule 208: ok 215 # SMARTS matched the SMILES molecule 208: ok 216 # SMARTS matched the SMILES molecule 208: ok 217 # SMARTS matched the SMILES molecule 208: ok 218 # SMARTS matched the SMILES molecule 208: ok 219 # SMARTS matched the SMILES molecule 208: ok 220 # SMARTS matched the SMILES molecule 208: ok 221 # SMARTS matched the SMILES molecule 208: ok 222 # SMARTS matched the SMILES molecule 208: ok 223 # SMARTS matched the SMILES molecule 208: ok 224 # SMARTS matched the SMILES molecule 208: ok 225 # SMARTS matched the SMILES molecule 208: ok 226 # SMARTS matched the SMILES molecule 208: ok 227 # SMARTS matched the SMILES molecule 208: ok 228 # SMARTS matched the SMILES molecule 208: ok 229 # SMARTS matched the SMILES molecule 208: ok 230 # SMARTS matched the SMILES molecule 208: ok 231 # SMARTS matched the SMILES molecule 208: ok 232 # SMARTS matched the SMILES molecule 208: ok 233 # SMARTS matched the SMILES molecule 208: ok 234 # SMARTS matched the SMILES molecule 208: ok 235 # SMARTS matched the SMILES molecule 208: ok 236 # SMARTS matched the SMILES molecule 208: ok 237 # SMARTS matched the SMILES molecule 208: ok 238 # SMARTS matched the SMILES molecule 208: ok 239 # SMARTS matched the SMILES molecule 208: ok 240 # SMARTS matched the SMILES molecule 208: ok 241 # SMARTS matched the SMILES molecule 208: ok 242 # SMARTS matched the SMILES molecule 208: ok 243 # SMARTS matched the SMILES molecule 208: ok 244 # SMARTS matched the SMILES molecule 208: ok 245 # SMARTS matched the SMILES molecule 208: ok 246 # SMARTS matched the SMILES molecule 208: ok 247 # SMARTS matched the SMILES molecule 208: ok 248 # SMARTS matched the SMILES molecule 208: ok 249 # SMARTS matched the SMILES molecule 208: ok 250 # SMARTS matched the SMILES molecule 208: ok 251 # SMARTS matched the SMILES molecule 208: ok 252 # SMARTS matched the SMILES molecule 208: ok 253 # SMARTS matched the SMILES molecule 208: ok 254 # SMARTS matched the SMILES molecule 208: ok 255 # SMARTS matched the SMILES molecule 208: ok 256 # SMARTS matched the SMILES molecule 208: ok 257 # SMARTS matched the SMILES molecule 208: ok 258 # SMARTS matched the SMILES molecule 208: ok 259 # SMARTS matched the SMILES molecule 208: ok 260 # SMARTS matched the SMILES molecule 208: ok 261 # SMARTS matched the SMILES molecule 208: ok 262 # SMARTS matched the SMILES molecule 208: ok 263 # SMARTS matched the SMILES molecule 208: ok 264 # SMARTS matched the SMILES molecule 208: ok 265 # SMARTS matched the SMILES molecule 208: ok 266 # SMARTS matched the SMILES molecule 208: ok 267 # SMARTS matched the SMILES molecule 208: ok 268 # SMARTS matched the SMILES molecule 208: ok 269 # SMARTS matched the SMILES molecule 208: ok 270 # SMARTS matched the SMILES molecule 208: ok 271 # SMARTS matched the SMILES molecule 208: ok 272 # SMARTS matched the SMILES molecule 208: ok 273 # SMARTS matched the SMILES molecule 208: ok 274 # SMARTS matched the SMILES molecule 208: ok 275 # SMARTS matched the SMILES molecule 208: ok 276 # SMARTS matched the SMILES molecule 208: ok 277 # SMARTS matched the SMILES molecule 208: ok 278 # SMARTS matched the SMILES molecule 208: ok 279 # SMARTS matched the SMILES molecule 208: ok 280 # SMARTS matched the SMILES molecule 208: ok 281 # SMARTS matched the SMILES molecule 208: ok 282 # SMARTS matched the SMILES molecule 208: ok 283 # SMARTS matched the SMILES molecule 208: ok 284 # SMARTS matched the SMILES molecule 208: ok 285 # SMARTS matched the SMILES molecule 208: ok 286 # SMARTS matched the SMILES molecule 208: ok 287 # SMARTS matched the SMILES molecule 208: ok 288 # SMARTS matched the SMILES molecule 208: ok 289 # SMARTS matched the SMILES molecule 208: ok 290 # SMARTS matched the SMILES molecule 208: ok 291 # SMARTS matched the SMILES molecule 208: ok 292 # SMARTS matched the SMILES molecule 208: ok 293 # SMARTS matched the SMILES molecule 208: ok 294 # SMARTS matched the SMILES molecule 208: ok 295 # SMARTS matched the SMILES molecule 208: ok 296 # SMARTS matched the SMILES molecule 208: ok 297 # SMARTS matched the SMILES molecule 208: ok 298 # SMARTS matched the SMILES molecule 208: ok 299 # SMARTS matched the SMILES molecule 208: ok 300 # SMARTS matched the SMILES molecule 208: ok 301 # SMARTS matched the SMILES molecule 208: ok 302 # SMARTS matched the SMILES molecule 208: ok 303 # SMARTS matched the SMILES molecule 208: ok 304 # SMARTS matched the SMILES molecule 208: ok 305 # SMARTS matched the SMILES molecule 208: ok 306 # SMARTS matched the SMILES molecule 208: ok 307 # SMARTS matched the SMILES molecule 208: ok 308 # SMARTS matched the SMILES molecule 208: ok 309 # SMARTS matched the SMILES molecule 208: ok 310 # SMARTS matched the SMILES molecule 208: ok 311 # SMARTS matched the SMILES molecule 208: ok 312 # SMARTS matched the SMILES molecule 208: ok 313 # SMARTS matched the SMILES molecule 208: ok 314 # SMARTS matched the SMILES molecule 208: ok 315 # SMARTS matched the SMILES molecule 208: ok 316 # SMARTS matched the SMILES molecule 208: ok 317 # SMARTS matched the SMILES molecule 208: ok 318 # SMARTS matched the SMILES molecule 208: ok 319 # SMARTS matched the SMILES molecule 208: ok 320 # SMARTS matched the SMILES molecule 208: ok 321 # SMARTS matched the SMILES molecule 208: ok 322 # SMARTS matched the SMILES molecule 208: ok 323 # SMARTS matched the SMILES molecule 208: ok 324 # SMARTS matched the SMILES molecule 208: ok 325 # SMARTS matched the SMILES molecule 208: ok 326 # SMARTS matched the SMILES molecule 208: ok 327 # SMARTS matched the SMILES molecule 208: ok 328 # SMARTS matched the SMILES molecule 208: ok 329 # SMARTS matched the SMILES molecule 208: ok 330 # SMARTS matched the SMILES molecule 208: ok 331 # SMARTS matched the SMILES molecule 208: ok 332 # SMARTS matched the SMILES molecule 208: ok 333 # SMARTS matched the SMILES molecule 208: ok 334 # SMARTS matched the SMILES molecule 208: ok 335 # SMARTS matched the SMILES molecule 208: ok 336 # SMARTS matched the SMILES molecule 208: ok 337 # SMARTS matched the SMILES molecule 208: ok 338 # SMARTS matched the SMILES molecule 208: ok 339 # SMARTS matched the SMILES molecule 208: ok 340 # SMARTS matched the SMILES molecule 208: ok 341 # SMARTS matched the SMILES molecule 208: ok 342 # SMARTS matched the SMILES molecule 208: ok 343 # SMARTS matched the SMILES molecule 208: ok 344 # SMARTS matched the SMILES molecule 208: ok 345 # SMARTS matched the SMILES molecule 208: ok 346 # SMARTS matched the SMILES molecule 208: ok 347 # SMARTS matched the SMILES molecule 208: ok 348 # SMARTS matched the SMILES molecule 208: ok 349 # SMARTS matched the SMILES molecule 208: ok 350 # SMARTS matched the SMILES molecule 208: ok 351 # SMARTS matched the SMILES molecule 208: ok 352 # SMARTS matched the SMILES molecule 208: ok 353 # SMARTS matched the SMILES molecule 208: ok 354 # SMARTS matched the SMILES molecule 208: ok 355 # SMARTS matched the SMILES molecule 208: ok 356 # SMARTS matched the SMILES molecule 208: ok 357 # SMARTS matched the SMILES molecule 208: ok 358 # SMARTS matched the SMILES molecule 208: ok 359 # SMARTS matched the SMILES molecule 208: ok 360 # SMARTS matched the SMILES molecule 208: ok 361 # SMARTS matched the SMILES molecule 208: ok 362 # SMARTS matched the SMILES molecule 208: ok 363 # SMARTS matched the SMILES molecule 208: ok 364 # SMARTS matched the SMILES molecule 208: ok 365 # SMARTS matched the SMILES molecule 208: ok 366 # SMARTS matched the SMILES molecule 208: ok 367 # SMARTS matched the SMILES molecule 208: ok 368 # SMARTS matched the SMILES molecule 208: ok 369 # SMARTS matched the SMILES molecule 208: ok 370 # SMARTS matched the SMILES molecule 208: ok 371 # SMARTS matched the SMILES molecule 208: ok 372 # SMARTS matched the SMILES molecule 208: ok 373 # SMARTS matched the SMILES molecule 178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) 178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) 178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) 178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) 178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) 178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) 178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) 178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) 178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) 178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) 178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) 178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) 178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) 178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 20 # gradients 178: ok 21 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) 177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00) 177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06) 177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10) 177: angle ( 7.750, -2.293, 8.703) ( 7.751, -2.291, 8.705) ( 0.01, 0.08, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.787, -1.191, -3.976) ( -0.787, -1.191, -3.976) ( 0.00, 0.00, 0.00) 177: electro ( -0.137, -0.213, -0.155) ( -0.137, -0.213, -0.155) ( 0.00, 0.00, 0.00) 177: 26 ( 19.499, -4.596, -0.325) ( 19.508, -4.593, -0.317) ( 0.05, 0.07, 0.25) 177: bond ( 5.574, 2.012, 5.268) ( 5.581, 2.013, 5.275) ( 0.13, 0.05, 0.12) 177: angle (-12.096, 7.610, 9.892) (-12.095, 7.612, 9.894) ( 0.01, 0.03, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 26.986, -14.368, -15.473) ( 26.987, -14.368, -15.473) ( 0.00, 0.00, 0.00) 177: electro ( -0.965, 0.151, -0.012) ( -0.965, 0.151, -0.012) ( 0.00, 0.00, 0.00) 177: 27 ( 5.268, 8.549, -3.580) ( 5.272, 8.559, -3.576) ( 0.07, 0.13, 0.11) 177: bond ( -2.739, 6.061, -2.633) ( -2.737, 6.071, -2.631) ( 0.08, 0.17, 0.07) 177: angle ( 9.010, 4.695, 1.457) ( 9.012, 4.695, 1.459) ( 0.02, 0.01, 0.14) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.860, -2.190, -2.096) ( -0.860, -2.190, -2.096) ( 0.00, 0.00, 0.00) 177: electro ( -0.142, -0.017, -0.308) ( -0.142, -0.017, -0.308) ( 0.00, 0.00, 0.00) 177: ok 34 # gradients 177: ok 35 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (217.209, 187.514, 330.409) (217.234, 187.528, 330.435) ( 0.01, 0.01, 0.01) 177: bond (211.685, 155.105, 283.667) (211.703, 155.111, 283.687) ( 0.01, 0.00, 0.01) 177: angle ( -3.964, 51.185, 16.965) ( -3.958, 51.192, 16.972) ( 0.14, 0.01, 0.04) 177: torsion ( -2.356, -23.585, 13.663) ( -2.356, -23.584, 13.663) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 8.690, 6.517, 14.239) ( 8.691, 6.517, 14.240) ( 0.00, 0.00, 0.00) 177: electro ( 3.155, -1.708, 1.874) ( 3.155, -1.708, 1.874) ( 0.00, 0.00, 0.00) 177: 2 (-126.283, 23.279, 78.476) (-126.255, 23.305, 78.505) ( 0.02, 0.11, 0.04) 177: bond (-83.933, 34.546, 58.541) (-83.914, 34.565, 58.559) ( 0.02, 0.05, 0.03) 177: angle (-25.194, -15.507, -5.861) (-25.186, -15.499, -5.852) ( 0.03, 0.05, 0.16) 177: torsion ( -0.848, 3.185, 0.882) ( -0.847, 3.186, 0.883) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-16.236, 0.628, 23.904) (-16.236, 0.628, 23.905) ( 0.00, 0.00, 0.00) 177: electro ( -0.073, 0.426, 1.009) ( -0.073, 0.426, 1.009) ( 0.00, 0.00, 0.00) 177: 3 (-101.376, -91.619, 80.919) (-101.347, -91.592, 80.946) ( 0.03, 0.03, 0.03) 177: bond (-54.446, -68.193, 60.016) (-54.428, -68.175, 60.035) ( 0.03, 0.03, 0.03) 177: angle (-20.728, -10.594, 8.671) (-20.719, -10.586, 8.679) ( 0.04, 0.08, 0.10) 177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00) 177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) 177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) 177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) 177: angle ( 17.681, -1.428, 19.899) ( 17.688, -1.421, 19.905) ( 0.03, 0.51, 0.03) 177: torsion ( -0.986, 6.062, 0.679) ( -0.986, 6.063, 0.679) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.762, -4.223, -14.758) (-11.761, -4.223, -14.758) ( 0.00, 0.00, 0.00) 177: electro ( -0.681, -0.389, -2.248) ( -0.681, -0.389, -2.248) ( 0.00, 0.00, 0.00) 177: 5 (113.406, -39.406, -104.121) (113.433, -39.380, -104.093) ( 0.02, 0.07, 0.03) 177: bond ( 80.632, -35.303, -58.525) ( 80.651, -35.285, -58.507) ( 0.02, 0.05, 0.03) 177: angle ( 14.870, -2.308, -19.874) ( 14.879, -2.300, -19.865) ( 0.06, 0.34, 0.05) 177: torsion ( 0.122, -2.184, -1.544) ( 0.123, -2.184, -1.543) ( 0.00, 0.02, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 17.613, 0.250, -24.092) ( 17.613, 0.250, -24.092) ( 0.00, 0.00, 0.00) 177: electro ( 0.168, 0.139, -0.086) ( 0.168, 0.139, -0.086) ( 0.00, 0.00, 0.00) 177: 6 ( 82.709, 70.383, -104.203) ( 82.737, 70.410, -104.175) ( 0.03, 0.04, 0.03) 177: bond ( 54.952, 69.597, -60.182) ( 54.970, 69.616, -60.163) ( 0.03, 0.03, 0.03) 177: angle ( -1.834, -9.782, -31.818) ( -1.825, -9.774, -31.809) ( 0.50, 0.08, 0.03) 177: torsion ( 2.726, 0.984, -0.073) ( 2.727, 0.984, -0.073) ( 0.01, 0.04, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 26.430, 8.903, -12.275) ( 26.431, 8.903, -12.275) ( 0.00, 0.00, 0.00) 177: electro ( 0.434, 0.681, 0.145) ( 0.434, 0.681, 0.145) ( 0.00, 0.00, 0.00) 177: 7 (-81.366, -64.293, -112.248) (-81.339, -64.266, -112.220) ( 0.03, 0.04, 0.02) 177: bond (-49.826, -55.720, -73.216) (-49.807, -55.701, -73.197) ( 0.04, 0.03, 0.03) 177: angle (-25.623, -7.932, -31.950) (-25.615, -7.925, -31.942) ( 0.03, 0.10, 0.03) 177: torsion ( -0.025, 0.016, 0.004) ( -0.025, 0.016, 0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.002, -0.680, -7.188) ( -6.002, -0.680, -7.188) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.023, 0.102) ( 0.110, 0.023, 0.102) ( 0.00, 0.00, 0.00) 177: 8 (-84.909, -97.294, -211.537) (-84.886, -97.258, -211.505) ( 0.03, 0.04, 0.02) 177: bond (-64.569, -159.993, -205.131) (-64.552, -159.963, -205.104) ( 0.03, 0.02, 0.01) 177: angle (-21.580, 8.756, 34.671) (-21.575, 8.761, 34.675) ( 0.02, 0.06, 0.01) 177: torsion ( 0.086, 52.261, -45.427) ( 0.086, 52.262, -45.427) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.392, 1.198, 4.044) ( 1.392, 1.198, 4.044) ( 0.01, 0.01, 0.00) 177: electro ( -0.238, 0.483, 0.307) ( -0.238, 0.483, 0.307) ( 0.00, 0.00, 0.00) 177: 9 ( 47.135, -20.490, -79.746) ( 47.138, -20.486, -79.727) ( 0.01, 0.02, 0.02) 177: bond ( 23.650, 25.473, -69.737) ( 23.653, 25.475, -69.719) ( 0.01, 0.01, 0.03) 177: angle ( 7.691, -29.676, -8.234) ( 7.692, -29.675, -8.234) ( 0.01, 0.00, 0.00) 177: torsion ( 10.115, -17.057, -2.801) ( 10.114, -17.057, -2.801) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) 177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) 177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvd_isx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bve_ph5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvn_enx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvr_4cp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvs_2ce.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvx_5cb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxa_c1f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxf_dzp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxh_ios.sdf 208: ok 374 # SMARTS matched the SMILES molecule 208: ok 375 # SMARTS matched the SMILES molecule 208: ok 376 # SMARTS matched the SMILES molecule 208: ok 377 # SMARTS matched the SMILES molecule 208: ok 378 # SMARTS matched the SMILES molecule 208: ok 379 # SMARTS matched the SMILES molecule 208: ok 380 # SMARTS matched the SMILES molecule 208: ok 381 # SMARTS matched the SMILES molecule 208: ok 382 # SMARTS matched the SMILES molecule 208: ok 383 # SMARTS matched the SMILES molecule 208: ok 384 # SMARTS matched the SMILES molecule 208: ok 385 # SMARTS matched the SMILES molecule 208: ok 386 # SMARTS matched the SMILES molecule 208: ok 387 # SMARTS matched the SMILES molecule 208: ok 388 # SMARTS matched the SMILES molecule 208: ok 389 # SMARTS matched the SMILES molecule 208: ok 390 # SMARTS matched the SMILES molecule 208: ok 391 # SMARTS matched the SMILES molecule 208: ok 392 # SMARTS matched the SMILES molecule 208: ok 393 # SMARTS matched the SMILES molecule 208: ok 394 # SMARTS matched the SMILES molecule 208: ok 395 # SMARTS matched the SMILES molecule 208: ok 396 # SMARTS matched the SMILES molecule 208: ok 397 # SMARTS matched the SMILES molecule 208: ok 398 # SMARTS matched the SMILES molecule 208: ok 399 # SMARTS matched the SMILES molecule 208: ok 400 # SMARTS matched the SMILES molecule 208: ok 401 # SMARTS matched the SMILES molecule 208: ok 402 # SMARTS matched the SMILES molecule 208: ok 403 # SMARTS matched the SMILES molecule 208: ok 404 # SMARTS matched the SMILES molecule 208: ok 405 # SMARTS matched the SMILES molecule 208: ok 406 # SMARTS matched the SMILES molecule 208: ok 407 # SMARTS matched the SMILES molecule 208: ok 408 # SMARTS matched the SMILES molecule 208: ok 409 # SMARTS matched the SMILES molecule 208: ok 410 # SMARTS matched the SMILES molecule 208: ok 411 # SMARTS matched the SMILES molecule 208: ok 412 # SMARTS matched the SMILES molecule 208: ok 413 # SMARTS matched the SMILES molecule 208: ok 414 # SMARTS matched the SMILES molecule 208: ok 415 # SMARTS matched the SMILES molecule 208: ok 416 # SMARTS matched the SMILES molecule 208: ok 417 # SMARTS matched the SMILES molecule 208: ok 418 # SMARTS matched the SMILES molecule 208: ok 419 # SMARTS matched the SMILES molecule 208: ok 420 # SMARTS matched the SMILES molecule 208: ok 421 # SMARTS matched the SMILES molecule 208: ok 422 # SMARTS matched the SMILES molecule 208: ok 423 # SMARTS matched the SMILES molecule 208: ok 424 # SMARTS matched the SMILES molecule 208: ok 425 # SMARTS matched the SMILES molecule 208: ok 426 # SMARTS matched the SMILES molecule 208: ok 427 # SMARTS matched the SMILES molecule 208: ok 428 # SMARTS matched the SMILES molecule 208: ok 429 # SMARTS matched the SMILES molecule 208: ok 430 # SMARTS matched the SMILES molecule 208: ok 431 # SMARTS matched the SMILES molecule 208: ok 432 # SMARTS matched the SMILES molecule 208: ok 433 # SMARTS matched the SMILES molecule 208: ok 434 # SMARTS matched the SMILES molecule 208: ok 435 # SMARTS matched the SMILES molecule 208: ok 436 # SMARTS matched the SMILES molecule 208: ok 437 # SMARTS matched the SMILES molecule 208: ok 438 # SMARTS matched the SMILES molecule 208: ok 439 # SMARTS matched the SMILES molecule 208: ok 440 # SMARTS matched the SMILES molecule 208: ok 441 # SMARTS matched the SMILES molecule 208: ok 442 # SMARTS matched the SMILES molecule 208: ok 443 # SMARTS matched the SMILES molecule 208: ok 444 # SMARTS matched the SMILES molecule 208: ok 445 # SMARTS matched the SMILES molecule 208: ok 446 # SMARTS matched the SMILES molecule 208: ok 447 # SMARTS matched the SMILES molecule 208: ok 448 # SMARTS matched the SMILES molecule 208: ok 449 # SMARTS matched the SMILES molecule 208: ok 450 # SMARTS matched the SMILES molecule 208: ok 451 # SMARTS matched the SMILES molecule 208: ok 452 # SMARTS matched the SMILES molecule 208: ok 453 # SMARTS matched the SMILES molecule 208: ok 454 # SMARTS matched the SMILES molecule 208: ok 455 # SMARTS matched the SMILES molecule 208: ok 456 # SMARTS matched the SMILES molecule 208: ok 457 # SMARTS matched the SMILES molecule 208: ok 458 # SMARTS matched the SMILES molecule 208: ok 459 # SMARTS matched the SMILES molecule 208: ok 460 # SMARTS matched the SMILES molecule 208: ok 461 # SMARTS matched the SMILES molecule 208: ok 462 # SMARTS matched the SMILES molecule 208: ok 463 # SMARTS matched the SMILES molecule 208: ok 464 # SMARTS matched the SMILES molecule 208: ok 465 # SMARTS matched the SMILES molecule 208: ok 466 # SMARTS matched the SMILES molecule 208: ok 467 # SMARTS matched the SMILES molecule 208: ok 468 # SMARTS matched the SMILES molecule 208: ok 469 # SMARTS matched the SMILES molecule 208: ok 470 # SMARTS matched the SMILES molecule 208: ok 471 # SMARTS matched the SMILES molecule 208: ok 472 # SMARTS matched the SMILES molecule 208: ok 473 # SMARTS matched the SMILES molecule 208: ok 474 # SMARTS matched the SMILES molecule 208: ok 475 # SMARTS matched the SMILES molecule 208: ok 476 # SMARTS matched the SMILES molecule 208: ok 477 # SMARTS matched the SMILES molecule 208: ok 478 # SMARTS matched the SMILES molecule 208: ok 479 # SMARTS matched the SMILES molecule 208: ok 480 # SMARTS matched the SMILES molecule 208: ok 481 # SMARTS matched the SMILES molecule 208: ok 482 # SMARTS matched the SMILES molecule 208: ok 483 # SMARTS matched the SMILES molecule 208: ok 484 # SMARTS matched the SMILES molecule 208: ok 485 # SMARTS matched the SMILES molecule 208: ok 486 # SMARTS matched the SMILES molecule 208: ok 487 # SMARTS matched the SMILES molecule 208: ok 488 # SMARTS matched the SMILES molecule 208: ok 489 # SMARTS matched the SMILES molecule 208: ok 490 # SMARTS matched the SMILES molecule 208: ok 491 # SMARTS matched the SMILES molecule 208: ok 492 # SMARTS matched the SMILES molecule 208: ok 493 # SMARTS matched the SMILES molecule 208: ok 494 # SMARTS matched the SMILES molecule 208: ok 495 # SMARTS matched the SMILES molecule 208: ok 496 # SMARTS matched the SMILES molecule 208: ok 497 # SMARTS matched the SMILES molecule 208: ok 498 # SMARTS matched the SMILES molecule 208: ok 499 # SMARTS matched the SMILES molecule 208: ok 500 # SMARTS matched the SMILES molecule 208: ok 501 # SMARTS matched the SMILES molecule 208: ok 502 # SMARTS matched the SMILES molecule 208: ok 503 # SMARTS matched the SMILES molecule 208: ok 504 # SMARTS matched the SMILES molecule 208: ok 505 # SMARTS matched the SMILES molecule 208: ok 506 # SMARTS matched the SMILES molecule 208: ok 507 # SMARTS matched the SMILES molecule 208: ok 508 # SMARTS matched the SMILES molecule 208: ok 509 # SMARTS matched the SMILES molecule 208: ok 510 # SMARTS matched the SMILES molecule 208: ok 511 # SMARTS matched the SMILES molecule 208: ok 512 # SMARTS matched the SMILES molecule 208: ok 513 # SMARTS matched the SMILES molecule 208: ok 514 # SMARTS matched the SMILES molecule 208: ok 515 # SMARTS matched the SMILES molecule 208: ok 516 # SMARTS matched the SMILES molecule 208: ok 517 # SMARTS matched the SMILES molecule 208: ok 518 # SMARTS matched the SMILES molecule 208: ok 519 # SMARTS matched the SMILES molecule 208: ok 520 # SMARTS matched the SMILES molecule 208: ok 521 # SMARTS matched the SMILES molecule 208: ok 522 # SMARTS matched the SMILES molecule 208: ok 523 # SMARTS matched the SMILES molecule 208: ok 524 # SMARTS matched the SMILES molecule 208: ok 525 # SMARTS matched the SMILES molecule 208: ok 526 # SMARTS matched the SMILES molecule 208: ok 527 # SMARTS matched the SMILES molecule 208: ok 528 # SMARTS matched the SMILES molecule 208: ok 529 # SMARTS matched the SMILES molecule 208: ok 530 # SMARTS matched the SMILES molecule 208: ok 531 # SMARTS matched the SMILES molecule 208: ok 532 # SMARTS matched the SMILES molecule 208: ok 533 # SMARTS matched the SMILES molecule 208: ok 534 # SMARTS matched the SMILES molecule 208: ok 535 # SMARTS matched the SMILES molecule 208: ok 536 # SMARTS matched the SMILES molecule 208: ok 537 # SMARTS matched the SMILES molecule 208: ok 538 # SMARTS matched the SMILES molecule 208: ok 539 # SMARTS matched the SMILES molecule 208: ok 540 # SMARTS matched the SMILES molecule 208: ok 541 # SMARTS matched the SMILES molecule 208: ok 542 # SMARTS matched the SMILES molecule 208: ok 543 # SMARTS matched the SMILES molecule 208: ok 544 # SMARTS matched the SMILES molecule 208: ok 545 # SMARTS matched the SMILES molecule 208: ok 546 # SMARTS matched the SMILES molecule 208: ok 547 # SMARTS matched the SMILES molecule 208: ok 548 # SMARTS matched the SMILES molecule 208: ok 549 # SMARTS matched the SMILES molecule 208: ok 550 # SMARTS matched the SMILES molecule 208: ok 551 # SMARTS matched the SMILES molecule 208: ok 552 # SMARTS matched the SMILES molecule 208: ok 553 # SMARTS matched the SMILES molecule 208: ok 554 # SMARTS matched the SMILES molecule 208: ok 555 # SMARTS matched the SMILES molecule 208: ok 556 # SMARTS matched the SMILES molecule 208: ok 557 # SMARTS matched the SMILES molecule 208: ok 558 # SMARTS matched the SMILES molecule 208: ok 559 # SMARTS matched the SMILES molecule 208: ok 560 # SMARTS matched the SMILES molecule 208: ok 561 # SMARTS matched the SMILES molecule 208: ok 562 # SMARTS matched the SMILES molecule 208: ok 563 # SMARTS matched the SMILES molecule 208: ok 564 # SMARTS matched the SMILES molecule 208: ok 565 # SMARTS matched the SMILES molecule 208: ok 566 # SMARTS matched the SMILES molecule 208: ok 567 # SMARTS matched the SMILES molecule 208: ok 568 # SMARTS matched the SMILES molecule 208: ok 569 # SMARTS matched the SMILES molecule 208: ok 570 # SMARTS matched the SMILES molecule 208: ok 571 # SMARTS matched the SMILES molecule 208: ok 572 # SMARTS matched the SMILES molecule 208: ok 573 # SMARTS matched the SMILES molecule 208: ok 574 # SMARTS matched the SMILES molecule 208: ok 575 # SMARTS matched the SMILES molecule 208: ok 576 # SMARTS matched the SMILES molecule 208: ok 577 # SMARTS matched the SMILES molecule 208: ok 578 # SMARTS matched the SMILES molecule 208: ok 579 # SMARTS matched the SMILES molecule 208: ok 580 # SMARTS matched the SMILES molecule 208: ok 581 # SMARTS matched the SMILES molecule 208: ok 582 # SMARTS matched the SMILES molecule 208: ok 583 # SMARTS matched the SMILES molecule 208: ok 584 # SMARTS matched the SMILES molecule 208: ok 585 # SMARTS matched the SMILES molecule 208: ok 586 # SMARTS matched the SMILES molecule 208: ok 587 # SMARTS matched the SMILES molecule 208: ok 588 # SMARTS matched the SMILES molecule 208: ok 589 # SMARTS matched the SMILES molecule 208: ok 590 # SMARTS matched the SMILES molecule 208: ok 591 # SMARTS matched the SMILES molecule 208: ok 592 # SMARTS matched the SMILES molecule 208: ok 593 # SMARTS matched the SMILES molecule 208: ok 594 # SMARTS matched the SMILES molecule 208: ok 595 # SMARTS matched the SMILES molecule 208: ok 596 # SMARTS matched the SMILES molecule 208: ok 597 # SMARTS matched the SMILES molecule 208: ok 598 # SMARTS matched the SMILES molecule 208: ok 599 # SMARTS matched the SMILES molecule 208: ok 600 # SMARTS matched the SMILES molecule 208: ok 601 # SMARTS matched the SMILES molecule 208: ok 602 # SMARTS matched the SMILES molecule 208: ok 603 # SMARTS matched the SMILES molecule 208: ok 604 # SMARTS matched the SMILES molecule 208: ok 605 # SMARTS matched the SMILES molecule 208: ok 606 # SMARTS matched the SMILES molecule 208: ok 607 # SMARTS matched the SMILES molecule 208: ok 608 # SMARTS matched the SMILES molecule 208: ok 609 # SMARTS matched the SMILES molecule 208: ok 610 # SMARTS matched the SMILES molecule 208: ok 611 # SMARTS matched the SMILES molecule 208: ok 612 # SMARTS matched the SMILES molecule 208: ok 613 # SMARTS matched the SMILES molecule 208: ok 614 # SMARTS matched the SMILES molecule 208: ok 615 # SMARTS matched the SMILES molecule 208: ok 616 # SMARTS matched the SMILES molecule 208: ok 617 # SMARTS matched the SMILES molecule 208: ok 618 # SMARTS matched the SMILES molecule 208: ok 619 # SMARTS matched the SMILES molecule 208: ok 620 # SMARTS matched the SMILES molecule 208: ok 621 # SMARTS matched the SMILES molecule 208: ok 622 # SMARTS matched the SMILES molecule 208: ok 623 # SMARTS matched the SMILES molecule 208: ok 624 # SMARTS matched the SMILES molecule 208: ok 625 # SMARTS matched the SMILES molecule 208: ok 626 # SMARTS matched the SMILES molecule 208: ok 627 # SMARTS matched the SMILES molecule 208: ok 628 # SMARTS matched the SMILES molecule 208: ok 629 # SMARTS matched the SMILES molecule 208: ok 630 # SMARTS matched the SMILES molecule 208: ok 631 # SMARTS matched the SMILES molecule 208: ok 632 # SMARTS matched the SMILES molecule 208: ok 633 # SMARTS matched the SMILES molecule 208: ok 634 # SMARTS matched the SMILES molecule 208: ok 635 # SMARTS matched the SMILES molecule 208: ok 636 # SMARTS matched the SMILES molecule 208: ok 637 # SMARTS matched the SMILES molecule 208: ok 638 # SMARTS matched the SMILES molecule 208: ok 639 # SMARTS matched the SMILES molecule 208: ok 640 # SMARTS matched the SMILES molecule 208: ok 641 # SMARTS matched the SMILES molecule 208: ok 642 # SMARTS matched the SMILES molecule 208: ok 643 # SMARTS matched the SMILES molecule 208: ok 644 # SMARTS matched the SMILES molecule 208: ok 645 # SMARTS matched the SMILES molecule 208: ok 646 # SMARTS matched the SMILES molecule 208: ok 647 # SMARTS matched the SMILES molecule 208: ok 648 # SMARTS matched the SMILES molecule 208: ok 649 # SMARTS matched the SMILES molecule 208: ok 650 # SMARTS matched the SMILES molecule 208: ok 651 # SMARTS matched the SMILES molecule 208: ok 652 # SMARTS matched the SMILES molecule 177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) 177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) 177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.779, 5.337, 5.446) ( -3.778, 5.337, 5.446) ( 0.01, 0.00, 0.00) 177: electro ( 0.314, -3.023, -1.802) ( 0.314, -3.023, -1.802) ( 0.00, 0.00, 0.00) 177: 11 (-91.763, -3.754, 31.627) (-91.731, -3.718, 31.634) ( 0.04, 0.95, 0.02) 177: bond (-115.629, 31.876, 11.097) (-115.607, 31.903, 11.099) ( 0.02, 0.09, 0.02) 177: angle ( 40.424, -23.656, -4.616) ( 40.434, -23.649, -4.615) ( 0.02, 0.03, 0.02) 177: torsion ( -3.029, -18.365, 20.747) ( -3.029, -18.365, 20.751) ( 0.00, 0.00, 0.02) 177: oop ( 0.009, 0.135, -0.575) ( 0.009, 0.135, -0.575) ( 0.00, 0.00, 0.01) 177: vdw (-16.945, 5.217, 3.707) (-16.944, 5.217, 3.707) ( 0.00, 0.00, 0.00) 177: electro ( 3.407, 1.040, 1.267) ( 3.407, 1.040, 1.267) ( 0.00, 0.00, 0.00) 177: 12 (-16.917, 0.368, -2.780) (-16.880, 0.403, -2.771) ( 0.22, 1.29, 0.30) 177: bond ( -8.035, -13.185, -3.327) ( -8.007, -13.159, -3.325) ( 0.34, 0.20, 0.05) 177: angle ( 6.508, 32.172, 7.826) ( 6.518, 32.180, 7.827) ( 0.14, 0.03, 0.01) 177: torsion ( 0.011, 0.610, -2.907) ( 0.011, 0.610, -2.901) ( 0.00, 0.02, 0.19) 177: oop ( -0.005, 0.065, -0.288) ( -0.005, 0.066, -0.287) ( 0.00, 0.00, 0.02) 177: vdw (-15.584, -19.036, -3.769) (-15.584, -19.036, -3.769) ( 0.00, 0.00, 0.00) 177: electro ( 0.187, -0.259, -0.316) ( 0.187, -0.259, -0.316) ( 0.00, 0.00, 0.00) 177: 13 ( 11.270, -95.690, -41.525) ( 11.309, -95.656, -41.516) ( 0.34, 0.04, 0.02) 177: bond ( 28.466, 16.983, 3.015) ( 28.496, 17.006, 3.017) ( 0.11, 0.14, 0.06) 177: angle ( 3.964, -95.948, -24.764) ( 3.972, -95.938, -24.764) ( 0.19, 0.01, 0.00) 177: torsion ( -0.141, 1.849, -7.029) ( -0.141, 1.849, -7.023) ( 0.00, 0.02, 0.08) 177: oop ( -0.018, 0.196, -0.781) ( -0.018, 0.196, -0.780) ( 0.00, 0.00, 0.06) 177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00) 177: electro ( 0.669, -0.364, -0.121) ( 0.669, -0.364, -0.121) ( 0.00, 0.00, 0.00) 177: 14 (-140.188, 98.160, 73.920) (-140.150, 98.198, 73.928) ( 0.03, 0.04, 0.01) 177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01) 177: angle (-60.873, 53.130, 19.549) (-60.863, 53.140, 19.549) ( 0.02, 0.02, 0.00) 177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01) 177: oop ( 0.007, -0.075, 0.304) ( 0.007, -0.075, 0.304) ( 0.00, 0.00, 0.00) 177: vdw ( 6.636, -3.098, -8.519) ( 6.637, -3.098, -8.519) ( 0.01, 0.01, 0.00) 177: electro ( -2.809, 1.240, -1.070) ( -2.809, 1.240, -1.070) ( 0.00, 0.00, 0.00) 177: 15 (232.724, 225.345, 56.880) (232.765, 225.385, 56.890) ( 0.02, 0.02, 0.02) 177: bond (208.431, 186.218, 54.498) (208.462, 186.248, 54.502) ( 0.01, 0.02, 0.01) 177: angle ( 7.144, 16.209, 14.422) ( 7.154, 16.218, 14.423) ( 0.14, 0.06, 0.01) 177: torsion ( 0.685, 3.522, -15.763) ( 0.685, 3.523, -15.757) ( 0.01, 0.02, 0.03) 177: oop ( 0.010, 0.195, -0.759) ( 0.010, 0.195, -0.758) ( 0.00, 0.00, 0.00) 177: vdw ( 19.014, 18.420, 4.425) ( 19.014, 18.420, 4.425) ( 0.00, 0.00, 0.00) 177: electro ( -2.560, 0.781, 0.056) ( -2.560, 0.781, 0.056) ( 0.00, 0.00, 0.00) 177: 16 (-27.321, 38.880, -5.682) (-27.282, 38.914, -5.673) ( 0.14, 0.09, 0.16) 177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) 177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) 177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) 227: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testcdjsonformat.py:1: SyntaxWarning: invalid escape sequence '\P' 227: """Test ChemDoodle JSON format using the OpenBabel Python bindings 227: .......... 227: ---------------------------------------------------------------------- 227: Ran 10 tests in 0.006s 227: 227: OK 227: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxi_azq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxl_diu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_idb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_myr.sdf 204/229 Test #227: pybindtest_cdjsonformat .......... Passed 0.77 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxt_c2d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxu_c1d.sdf 177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) 177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) 177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) 177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15) 177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00) 177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02) 177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00) 177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00) 177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02) 177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02) 177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02) 177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00) 177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00) 177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02) 177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02) 177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03) 177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00) 177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00) 177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01) 177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00) 177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01) 177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00) 177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00) 177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02) 177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01) 177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00) 177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00) 177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00) 177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01) 177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00) 177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01) 177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxv_3ft.sdf 208: ok 653 # SMARTS matched the SMILES molecule 208: ok 654 # SMARTS matched the SMILES molecule 208: ok 655 # SMARTS matched the SMILES molecule 208: ok 656 # SMARTS matched the SMILES molecule 208: ok 657 # SMARTS matched the SMILES molecule 208: ok 658 # SMARTS matched the SMILES molecule 208: ok 659 # SMARTS matched the SMILES molecule 208: ok 660 # SMARTS matched the SMILES molecule 208: ok 661 # SMARTS matched the SMILES molecule 208: ok 662 # SMARTS matched the SMILES molecule 208: ok 663 # SMARTS matched the SMILES molecule 208: ok 664 # SMARTS matched the SMILES molecule 208: ok 665 # SMARTS matched the SMILES molecule 208: ok 666 # SMARTS matched the SMILES molecule 208: ok 667 # SMARTS matched the SMILES molecule 208: ok 668 # SMARTS matched the SMILES molecule 208: ok 669 # SMARTS matched the SMILES molecule 208: ok 670 # SMARTS matched the SMILES molecule 208: ok 671 # SMARTS matched the SMILES molecule 208: ok 672 # SMARTS matched the SMILES molecule 208: ok 673 # SMARTS matched the SMILES molecule 208: ok 674 # SMARTS matched the SMILES molecule 208: ok 675 # SMARTS matched the SMILES molecule 208: ok 676 # SMARTS matched the SMILES molecule 208: ok 677 # SMARTS matched the SMILES molecule 208: ok 678 # SMARTS matched the SMILES molecule 208: ok 679 # SMARTS matched the SMILES molecule 208: ok 680 # SMARTS matched the SMILES molecule 208: ok 681 # SMARTS matched the SMILES molecule 208: ok 682 # SMARTS matched the SMILES molecule 208: ok 683 # SMARTS matched the SMILES molecule 208: ok 684 # SMARTS matched the SMILES molecule 208: ok 685 # SMARTS matched the SMILES molecule 208: ok 686 # SMARTS matched the SMILES molecule 208: ok 687 # SMARTS matched the SMILES molecule 208: ok 688 # SMARTS matched the SMILES molecule 208: ok 689 # SMARTS matched the SMILES molecule 208: ok 690 # SMARTS matched the SMILES molecule 208: ok 691 # SMARTS matched the SMILES molecule 208: ok 692 # SMARTS matched the SMILES molecule 208: ok 693 # SMARTS matched the SMILES molecule 208: ok 694 # SMARTS matched the SMILES molecule 208: ok 695 # SMARTS matched the SMILES molecule 208: ok 696 # SMARTS matched the SMILES molecule 208: ok 697 # SMARTS matched the SMILES molecule 208: ok 698 # SMARTS matched the SMILES molecule 208: ok 699 # SMARTS matched the SMILES molecule 208: ok 700 # SMARTS matched the SMILES molecule 208: ok 701 # SMARTS matched the SMILES molecule 208: ok 702 # SMARTS matched the SMILES molecule 208: ok 703 # SMARTS matched the SMILES molecule 208: ok 704 # SMARTS matched the SMILES molecule 208: ok 705 # SMARTS matched the SMILES molecule 208: ok 706 # SMARTS matched the SMILES molecule 208: ok 707 # SMARTS matched the SMILES molecule 208: ok 708 # SMARTS matched the SMILES molecule 208: ok 709 # SMARTS matched the SMILES molecule 208: ok 710 # SMARTS matched the SMILES molecule 208: ok 711 # SMARTS matched the SMILES molecule 208: ok 712 # SMARTS matched the SMILES molecule 208: ok 713 # SMARTS matched the SMILES molecule 208: ok 714 # SMARTS matched the SMILES molecule 208: ok 715 # SMARTS matched the SMILES molecule 208: ok 716 # SMARTS matched the SMILES molecule 208: ok 717 # SMARTS matched the SMILES molecule 208: ok 718 # SMARTS matched the SMILES molecule 208: ok 719 # SMARTS matched the SMILES molecule 208: ok 720 # SMARTS matched the SMILES molecule 208: ok 721 # SMARTS matched the SMILES molecule 208: ok 722 # SMARTS matched the SMILES molecule 208: ok 723 # SMARTS matched the SMILES molecule 208: ok 724 # SMARTS matched the SMILES molecule 208: ok 725 # SMARTS matched the SMILES molecule 208: ok 726 # SMARTS matched the SMILES molecule 208: ok 727 # SMARTS matched the SMILES molecule 208: ok 728 # SMARTS matched the SMILES molecule 208: ok 729 # SMARTS matched the SMILES molecule 208: ok 730 # SMARTS matched the SMILES molecule 208: ok 731 # SMARTS matched the SMILES molecule 208: ok 732 # SMARTS matched the SMILES molecule 208: ok 733 # SMARTS matched the SMILES molecule 208: ok 734 # SMARTS matched the SMILES molecule 208: ok 735 # SMARTS matched the SMILES molecule 208: ok 736 # SMARTS matched the SMILES molecule 208: ok 737 # SMARTS matched the SMILES molecule 208: ok 738 # SMARTS matched the SMILES molecule 208: ok 739 # SMARTS matched the SMILES molecule 208: ok 740 # SMARTS matched the SMILES molecule 208: ok 741 # SMARTS matched the SMILES molecule 208: ok 742 # SMARTS matched the SMILES molecule 208: ok 743 # SMARTS matched the SMILES molecule 208: ok 744 # SMARTS matched the SMILES molecule 208: ok 745 # SMARTS matched the SMILES molecule 208: ok 746 # SMARTS matched the SMILES molecule 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2by4_ad4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byh_2d7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byi_2dd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz5_ab4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz6_346.sdf 177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) 177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) 177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) 177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00) 177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00) 177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00) 177: 24 (-67.290, -9.475, -27.056) (-67.249, -9.439, -27.047) ( 0.06, 0.38, 0.04) 177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06) 177: angle (-40.862, 34.218, -18.476) (-40.855, 34.229, -18.475) ( 0.02, 0.03, 0.01) 177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00) 177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00) 177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01) 177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00) 177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01) 177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00) 177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00) 177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02) 177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00) 177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01) 177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00) 177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00) 177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01) 177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00) 177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00) 177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00) 177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00) 177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02) 177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05) 177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01) 177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00) 177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) 177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) 177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0i_l1g.sdf 208: ok 747 # SMARTS matched the SMILES molecule 208: ok 748 # SMARTS matched the SMILES molecule 208: ok 749 # SMARTS matched the SMILES molecule 208: ok 750 # SMARTS matched the SMILES molecule 208: ok 751 # SMARTS matched the SMILES molecule 208: ok 752 # SMARTS matched the SMILES molecule 208: ok 753 # SMARTS matched the SMILES molecule 208: ok 754 # SMARTS matched the SMILES molecule 208: ok 755 # SMARTS matched the SMILES molecule 208: ok 756 # SMARTS matched the SMILES molecule 208: ok 757 # SMARTS matched the SMILES molecule 208: ok 758 # SMARTS matched the SMILES molecule 208: ok 759 # SMARTS matched the SMILES molecule 208: ok 760 # SMARTS matched the SMILES molecule 208: ok 761 # SMARTS matched the SMILES molecule 208: ok 762 # SMARTS matched the SMILES molecule 208: ok 763 # SMARTS matched the SMILES molecule 208: ok 764 # SMARTS matched the SMILES molecule 208: ok 765 # SMARTS matched the SMILES molecule 208: ok 766 # SMARTS matched the SMILES molecule 208: ok 767 # SMARTS matched the SMILES molecule 208: ok 768 # SMARTS matched the SMILES molecule 208: ok 769 # SMARTS matched the SMILES molecule 208: ok 770 # SMARTS matched the SMILES molecule 208: ok 771 # SMARTS matched the SMILES molecule 208: ok 772 # SMARTS matched the SMILES molecule 208: ok 773 # SMARTS matched the SMILES molecule 208: ok 774 # SMARTS matched the SMILES molecule 208: ok 775 # SMARTS matched the SMILES molecule 208: ok 776 # SMARTS matched the SMILES molecule 208: ok 777 # SMARTS matched the SMILES molecule 208: ok 778 # SMARTS matched the SMILES molecule 208: ok 779 # SMARTS matched the SMILES molecule 208: ok 780 # SMARTS matched the SMILES molecule 208: ok 781 # SMARTS matched the SMILES molecule 208: ok 782 # SMARTS matched the SMILES molecule 208: ok 783 # SMARTS matched the SMILES molecule 208: ok 784 # SMARTS matched the SMILES molecule 208: ok 785 # SMARTS matched the SMILES molecule 208: ok 786 # SMARTS matched the SMILES molecule 208: ok 787 # SMARTS matched the SMILES molecule 208: ok 788 # SMARTS matched the SMILES molecule 208: ok 789 # SMARTS matched the SMILES molecule 208: ok 790 # SMARTS matched the SMILES molecule 208: ok 791 # SMARTS matched the SMILES molecule 208: ok 792 # SMARTS matched the SMILES molecule 208: ok 793 # SMARTS matched the SMILES molecule 208: ok 794 # SMARTS matched the SMILES molecule 208: ok 795 # SMARTS matched the SMILES molecule 208: ok 796 # SMARTS matched the SMILES molecule 208: ok 797 # SMARTS matched the SMILES molecule 208: ok 798 # SMARTS matched the SMILES molecule 208: ok 799 # SMARTS matched the SMILES molecule 208: ok 800 # SMARTS matched the SMILES molecule 208: ok 801 # SMARTS matched the SMILES molecule 208: ok 802 # SMARTS matched the SMILES molecule 208: ok 803 # SMARTS matched the SMILES molecule 208: ok 804 # SMARTS matched the SMILES molecule 208: ok 805 # SMARTS matched the SMILES molecule 208: ok 806 # SMARTS matched the SMILES molecule 208: ok 807 # SMARTS matched the SMILES molecule 208: ok 808 # SMARTS matched the SMILES molecule 208: ok 809 # SMARTS matched the SMILES molecule 208: ok 810 # SMARTS matched the SMILES molecule 208: ok 811 # SMARTS matched the SMILES molecule 208: ok 812 # SMARTS matched the SMILES molecule 208: ok 813 # SMARTS matched the SMILES molecule 208: ok 814 # SMARTS matched the SMILES molecule 208: ok 815 # SMARTS matched the SMILES molecule 208: ok 816 # SMARTS matched the SMILES molecule 208: ok 817 # SMARTS matched the SMILES molecule 208: ok 818 # SMARTS matched the SMILES molecule 208: ok 819 # SMARTS matched the SMILES molecule 208: ok 820 # SMARTS matched the SMILES molecule 208: ok 821 # SMARTS matched the SMILES molecule 208: ok 822 # SMARTS matched the SMILES molecule 208: ok 823 # SMARTS matched the SMILES molecule 208: ok 824 # SMARTS matched the SMILES molecule 208: ok 825 # SMARTS matched the SMILES molecule 208: ok 826 # SMARTS matched the SMILES molecule 208: ok 827 # SMARTS matched the SMILES molecule 208: ok 828 # SMARTS matched the SMILES molecule 208: ok 829 # SMARTS matched the SMILES molecule 208: ok 830 # SMARTS matched the SMILES molecule 208: ok 831 # SMARTS matched the SMILES molecule 208: ok 832 # SMARTS matched the SMILES molecule 208: ok 833 # SMARTS matched the SMILES molecule 208: ok 834 # SMARTS matched the SMILES molecule 208: ok 835 # SMARTS matched the SMILES molecule 208: ok 836 # SMARTS matched the SMILES molecule 208: ok 837 # SMARTS matched the SMILES molecule 208: ok 838 # SMARTS matched the SMILES molecule 208: ok 839 # SMARTS matched the SMILES molecule 177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) 177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.348, -10.851, -0.672) ( -3.348, -10.850, -0.672) ( 0.00, 0.00, 0.00) 177: electro ( 1.774, -1.636, 2.064) ( 1.774, -1.636, 2.064) ( 0.00, 0.00, 0.00) 177: 30 ( 28.568, 118.247, 2.614) ( 28.595, 118.276, 2.641) ( 0.10, 0.02, 1.02) 177: bond ( 26.025, 1.138, 9.660) ( 26.044, 1.157, 9.680) ( 0.07, 1.67, 0.20) 177: angle ( -2.031, 105.588, -8.649) ( -2.023, 105.597, -8.642) ( 0.39, 0.01, 0.08) 177: torsion ( -0.265, 0.055, 0.711) ( -0.265, 0.055, 0.711) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.833, 12.485, 0.837) ( 4.833, 12.485, 0.837) ( 0.00, 0.00, 0.00) 177: electro ( 0.006, -1.018, 0.054) ( 0.006, -1.018, 0.054) ( 0.00, 0.00, 0.00) 177: 31 (-118.008, -29.322, 76.846) (-117.980, -29.294, 76.872) ( 0.02, 0.09, 0.03) 177: bond (-60.072, 25.033, 41.153) (-60.053, 25.052, 41.171) ( 0.03, 0.07, 0.04) 177: angle (-57.334, -58.998, 31.573) (-57.325, -58.989, 31.580) ( 0.01, 0.01, 0.02) 177: torsion ( -0.243, 0.254, 1.067) ( -0.243, 0.254, 1.068) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.358, 4.364, 3.091) ( -0.358, 4.364, 3.091) ( 0.00, 0.00, 0.00) 177: electro ( -0.002, 0.024, -0.038) ( -0.002, 0.024, -0.038) ( 0.00, 0.00, 0.00) 177: 32 ( 21.941, 96.497, -38.091) ( 21.968, 96.524, -38.065) ( 0.12, 0.03, 0.07) 177: bond ( 6.399, 78.046, -23.251) ( 6.418, 78.064, -23.233) ( 0.29, 0.02, 0.08) 177: angle ( 17.859, 16.298, -11.339) ( 17.867, 16.307, -11.331) ( 0.04, 0.05, 0.07) 177: torsion ( 0.103, 1.410, -0.517) ( 0.103, 1.410, -0.517) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.984, 0.260, -2.257) ( -1.984, 0.260, -2.257) ( 0.00, 0.00, 0.00) 177: electro ( -0.436, 0.483, -0.726) ( -0.436, 0.483, -0.726) ( 0.00, 0.00, 0.00) 177: 33 ( -0.203, -82.320, -65.334) ( -0.177, -82.294, -65.307) ( 0.54, 0.03, 0.04) 177: bond ( 0.483, -51.986, -43.271) ( 0.502, -51.967, -43.253) ( 0.92, 0.04, 0.04) 177: angle ( 0.825, -30.598, -10.208) ( 0.833, -30.590, -10.201) ( 0.59, 0.03, 0.07) 177: torsion ( 0.419, -0.019, 0.041) ( 0.420, -0.019, 0.041) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.518, 0.166, -11.482) ( -1.518, 0.166, -11.481) ( 0.00, 0.00, 0.00) 177: electro ( -0.414, 0.116, -0.413) ( -0.414, 0.116, -0.413) ( 0.00, 0.00, 0.00) 177: 34 ( 28.189, -56.951, -1.521) ( 28.193, -56.938, -1.518) ( 0.02, 0.02, 0.17) 177: bond ( 22.740, -62.102, 3.059) ( 22.742, -62.090, 3.059) ( 0.01, 0.02, 0.01) 177: angle ( 8.629, 2.796, -7.421) ( 8.631, 2.796, -7.419) ( 0.03, 0.01, 0.03) 177: torsion ( 0.979, 0.305, -1.082) ( 0.979, 0.305, -1.082) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.351, 1.650, 3.098) ( -4.351, 1.650, 3.098) ( 0.00, 0.00, 0.00) 177: electro ( 0.192, 0.402, 0.825) ( 0.192, 0.402, 0.825) ( 0.00, 0.00, 0.00) 177: 35 ( 23.961, 22.658, -58.454) ( 23.965, 22.662, -58.442) ( 0.01, 0.02, 0.02) 177: bond ( 15.695, 24.384, -60.652) ( 15.696, 24.386, -60.640) ( 0.01, 0.01, 0.02) 177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) 177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 208: ok 840 # SMARTS matched the SMILES molecule 208: ok 841 # SMARTS matched the SMILES molecule 208: ok 842 # SMARTS matched the SMILES molecule 208: ok 843 # SMARTS matched the SMILES molecule 208: ok 844 # SMARTS matched the SMILES molecule 208: ok 845 # SMARTS matched the SMILES molecule 208: ok 846 # SMARTS matched the SMILES molecule 208: ok 847 # SMARTS matched the SMILES molecule 208: ok 848 # SMARTS matched the SMILES molecule 208: ok 849 # SMARTS matched the SMILES molecule 208: ok 850 # SMARTS matched the SMILES molecule 208: ok 851 # SMARTS matched the SMILES molecule 208: ok 852 # SMARTS matched the SMILES molecule 208: ok 853 # SMARTS matched the SMILES molecule 208: ok 854 # SMARTS matched the SMILES molecule 208: ok 855 # SMARTS matched the SMILES molecule 208: ok 856 # SMARTS matched the SMILES molecule 208: ok 857 # SMARTS matched the SMILES molecule 208: ok 858 # SMARTS matched the SMILES molecule 208: ok 859 # SMARTS matched the SMILES molecule 208: ok 860 # SMARTS matched the SMILES molecule 208: ok 861 # SMARTS matched the SMILES molecule 208: ok 862 # SMARTS matched the SMILES molecule 208: ok 863 # SMARTS matched the SMILES molecule 208: ok 864 # SMARTS matched the SMILES molecule 208: ok 865 # SMARTS matched the SMILES molecule 208: ok 866 # SMARTS matched the SMILES molecule 208: ok 867 # SMARTS matched the SMILES molecule 208: ok 868 # SMARTS matched the SMILES molecule 208: ok 869 # SMARTS matched the SMILES molecule 208: ok 870 # SMARTS matched the SMILES molecule 208: ok 871 # SMARTS matched the SMILES molecule 208: ok 872 # SMARTS matched the SMILES molecule 208: ok 873 # SMARTS matched the SMILES molecule 208: ok 874 # SMARTS matched the SMILES molecule 208: ok 875 # SMARTS matched the SMILES molecule 208: ok 876 # SMARTS matched the SMILES molecule 208: ok 877 # SMARTS matched the SMILES molecule 208: ok 878 # SMARTS matched the SMILES molecule 208: ok 879 # SMARTS matched the SMILES molecule 208: ok 880 # SMARTS matched the SMILES molecule 208: ok 881 # SMARTS matched the SMILES molecule 208: ok 882 # SMARTS matched the SMILES molecule 208: ok 883 # SMARTS matched the SMILES molecule 208: ok 884 # SMARTS matched the SMILES molecule 208: ok 885 # SMARTS matched the SMILES molecule 208: ok 886 # SMARTS matched the SMILES molecule 208: ok 887 # SMARTS matched the SMILES molecule 208: ok 888 # SMARTS matched the SMILES molecule 208: ok 889 # SMARTS matched the SMILES molecule 208: ok 890 # SMARTS matched the SMILES molecule 208: ok 891 # SMARTS matched the SMILES molecule 208: ok 892 # SMARTS matched the SMILES molecule 208: ok 893 # SMARTS matched the SMILES molecule 208: ok 894 # SMARTS matched the SMILES molecule 208: ok 895 # SMARTS matched the SMILES molecule 208: ok 896 # SMARTS matched the SMILES molecule 208: ok 897 # SMARTS matched the SMILES molecule 208: ok 898 # SMARTS matched the SMILES molecule 208: ok 899 # SMARTS matched the SMILES molecule 208: ok 900 # SMARTS matched the SMILES molecule 208: ok 901 # SMARTS matched the SMILES molecule 208: ok 902 # SMARTS matched the SMILES molecule 208: ok 903 # SMARTS matched the SMILES molecule 208: ok 904 # SMARTS matched the SMILES molecule 208: ok 905 # SMARTS matched the SMILES molecule 208: ok 906 # SMARTS matched the SMILES molecule 208: ok 907 # SMARTS matched the SMILES molecule 208: ok 908 # SMARTS matched the SMILES molecule 208: ok 909 # SMARTS matched the SMILES molecule 208: ok 910 # SMARTS matched the SMILES molecule 208: ok 911 # SMARTS matched the SMILES molecule 208: ok 912 # SMARTS matched the SMILES molecule 208: ok 913 # SMARTS matched the SMILES molecule 208: ok 914 # SMARTS matched the SMILES molecule 208: ok 915 # SMARTS matched the SMILES molecule 208: ok 916 # SMARTS matched the SMILES molecule 208: ok 917 # SMARTS matched the SMILES molecule 208: ok 918 # SMARTS matched the SMILES molecule 208: ok 919 # SMARTS matched the SMILES molecule 208: ok 920 # SMARTS matched the SMILES molecule 208: ok 921 # SMARTS matched the SMILES molecule 208: ok 922 # SMARTS matched the SMILES molecule 208: ok 923 # SMARTS matched the SMILES molecule 208: ok 924 # SMARTS matched the SMILES molecule 208: ok 925 # SMARTS matched the SMILES molecule 208: ok 926 # SMARTS matched the SMILES molecule 208: ok 927 # SMARTS matched the SMILES molecule 208: ok 928 # SMARTS matched the SMILES molecule 208: ok 929 # SMARTS matched the SMILES molecule 208: ok 930 # SMARTS matched the SMILES molecule 208: ok 931 # SMARTS matched the SMILES molecule 208: ok 932 # SMARTS matched the SMILES molecule 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0o_l2g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0t_l3g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c12_spm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1a_i5s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1b_cqp.sdf 177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) 177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) 177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) 177: bond ( 65.790, -3.836, -9.623) ( 65.804, -3.836, -9.622) ( 0.02, 0.01, 0.01) 177: angle ( -0.500, 5.235, -5.508) ( -0.500, 5.237, -5.506) ( 0.00, 0.04, 0.04) 177: torsion ( -0.009, -0.753, 0.237) ( -0.009, -0.753, 0.237) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.878, 0.527, 4.101) ( -0.878, 0.527, 4.101) ( 0.00, 0.00, 0.00) 177: electro ( -0.499, 0.119, 1.034) ( -0.499, 0.119, 1.034) ( 0.00, 0.00, 0.00) 177: 37 ( -9.271, 60.648, -9.108) ( -9.268, 60.661, -9.105) ( 0.04, 0.02, 0.03) 177: bond (-17.431, 62.884, -7.653) (-17.430, 62.897, -7.652) ( 0.01, 0.02, 0.01) 177: angle ( 8.734, 1.467, -7.843) ( 8.736, 1.467, -7.841) ( 0.02, 0.01, 0.03) 177: torsion ( 1.973, 0.481, -0.542) ( 1.973, 0.481, -0.542) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.279, -4.010, 5.533) ( -2.279, -4.010, 5.533) ( 0.00, 0.00, 0.00) 177: electro ( -0.268, -0.174, 1.397) ( -0.268, -0.174, 1.397) ( 0.00, 0.00, 0.00) 177: 38 (-16.458, -18.347, 59.777) (-16.455, -18.343, 59.789) ( 0.02, 0.02, 0.02) 177: bond (-14.915, -23.631, 60.460) (-14.914, -23.629, 60.472) ( 0.01, 0.01, 0.02) 177: angle ( -6.543, 3.669, -0.179) ( -6.540, 3.671, -0.179) ( 0.04, 0.05, 0.01) 177: torsion ( 0.344, -0.544, -0.128) ( 0.344, -0.544, -0.128) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.903, 1.685, -0.006) ( 3.903, 1.685, -0.006) ( 0.00, 0.00, 0.00) 177: electro ( 0.753, 0.475, -0.371) ( 0.753, 0.475, -0.371) ( 0.00, 0.00, 0.00) 177: 39 (-25.095, 56.685, 3.665) (-25.091, 56.698, 3.668) ( 0.02, 0.02, 0.07) 177: bond (-22.755, 61.554, -3.326) (-22.753, 61.566, -3.326) ( 0.01, 0.02, 0.01) 177: angle ( -9.216, -3.000, 7.499) ( -9.213, -3.000, 7.501) ( 0.02, 0.01, 0.03) 177: torsion ( -0.769, -0.189, 1.757) ( -0.769, -0.189, 1.757) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.660, -1.802, -2.186) ( 6.660, -1.802, -2.186) ( 0.00, 0.00, 0.00) 177: electro ( 0.985, 0.123, -0.078) ( 0.985, 0.123, -0.078) ( 0.00, 0.00, 0.00) 177: 40 (-65.919, -0.873, 16.880) (-65.906, -0.870, 16.884) ( 0.02, 0.22, 0.02) 177: bond (-66.810, 3.375, 10.478) (-66.796, 3.376, 10.478) ( 0.02, 0.01, 0.01) 177: angle ( 1.413, -5.003, 10.616) ( 1.413, -5.001, 10.618) ( 0.01, 0.04, 0.02) 177: torsion ( -0.080, -0.246, -0.431) ( -0.080, -0.246, -0.431) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.119, -0.016, -3.644) ( -0.119, -0.016, -3.644) ( 0.00, 0.00, 0.00) 177: electro ( -0.323, 1.018, -0.138) ( -0.323, 1.018, -0.138) ( 0.00, 0.00, 0.00) 177: 41 ( 12.030, -60.568, 14.896) ( 12.034, -60.555, 14.899) ( 0.03, 0.02, 0.02) 177: bond ( 18.258, -63.191, 7.895) ( 18.259, -63.178, 7.896) ( 0.01, 0.02, 0.01) 177: angle ( -7.961, -0.960, 10.725) ( -7.959, -0.960, 10.727) ( 0.02, 0.02, 0.02) 177: torsion ( -0.871, -0.147, 0.836) ( -0.871, -0.147, 0.836) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) 177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1z_u2f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2s_34b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2w_5cd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3c_com.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3i_iyz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3k_abo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3p_1tp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3q_gtx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3u_2tp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4f_gil.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4j_gso.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4t_sa8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4w_gaj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c58_at3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6c_24i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6e_hpm.sdf 177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) 177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) 177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) 177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00) 177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00) 177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10) 177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01) 177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02) 177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00) 177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00) 177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02) 177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02) 177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01) 177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00) 177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00) 177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02) 177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01) 177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01) 177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09) 177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00) 177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00) 177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00) 177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02) 177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01) 177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00) 177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05) 177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00) 177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00) 177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00) 177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02) 177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01) 177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00) 177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03) 177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01) 177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00) 177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00) 177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) 177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) 177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) 225: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testexample.py:1: SyntaxWarning: invalid escape sequence '\P' 225: """Example test that uses the OpenBabel Python bindings 225: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:1: SyntaxWarning: invalid escape sequence '\P' 225: """Test OpenBabel Python bindings 225: .. 225: ---------------------------------------------------------------------- 225: Ran 2 tests in 0.001s 225: 225: OK 225: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6i_dt1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6k_dt2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6l_dt4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c92_tp6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c94_tsf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c97_jcl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9b_pug.sdf 205/229 Test #225: pybindtest_example ............... Passed 0.85 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9d_phr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbo_th2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbr_a80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbs_r13.sdf 177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) 177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00) 177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02) 177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02) 177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00) 177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00) 177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00) 177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11) 177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01) 177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03) 177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00) 177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00) 177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01) 177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01) 177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01) 177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00) 177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00) 177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02) 177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02) 177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02) 177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00) 177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00) 177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01) 177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01) 177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02) 177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00) 177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00) 177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23) 177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01) 177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbv_cgb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc2_5ad.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc7_lum.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccc_lfn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cct_2e1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccu_2d9.sdf 178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) 178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) 178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) 178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) 178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) 178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) 178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) 178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) 178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) 178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) 178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) 178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) 178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) 178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) 178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) 178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) 178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) 178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) 178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) 178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) 178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) 178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) 178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) 178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) 178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) 178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) 178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) 178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) 178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) 178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) 178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) 178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) 178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cdz_23d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cej_1ah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cek_n8t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ceq_gim.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cer_pgi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf8_esh.sdf 177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) 177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) 177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) 177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00) 177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00) 177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02) 177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02) 177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00) 177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00) 177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01) 177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01) 177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02) 177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00) 177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00) 177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03) 177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01) 177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03) 177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00) 177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00) 177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05) 177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01) 177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09) 177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00) 177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00) 177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02) 177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01) 177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17) 177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00) 177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) 177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) 177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf9_348.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cfi_zzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgf_p2n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgo_fum.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgu_3a3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chm_3p4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chn_ngt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chw_039.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chx_090.sdf 208: ok 933 # SMARTS matched the SMILES molecule 208: ok 934 # SMARTS matched the SMILES molecule 208: ok 935 # SMARTS matched the SMILES molecule 208: ok 936 # SMARTS matched the SMILES molecule 208: ok 937 # SMARTS matched the SMILES molecule 208: ok 938 # SMARTS matched the SMILES molecule 208: ok 939 # SMARTS matched the SMILES molecule 208: ok 940 # SMARTS matched the SMILES molecule 208: ok 941 # SMARTS matched the SMILES molecule 208: ok 942 # SMARTS matched the SMILES molecule 208: ok 943 # SMARTS matched the SMILES molecule 208: ok 944 # SMARTS matched the SMILES molecule 208: ok 945 # SMARTS matched the SMILES molecule 208: ok 946 # SMARTS matched the SMILES molecule 208: ok 947 # SMARTS matched the SMILES molecule 208: ok 948 # SMARTS matched the SMILES molecule 208: ok 949 # SMARTS matched the SMILES molecule 208: ok 950 # SMARTS matched the SMILES molecule 208: ok 951 # SMARTS matched the SMILES molecule 208: ok 952 # SMARTS matched the SMILES molecule 208: ok 953 # SMARTS matched the SMILES molecule 208: ok 954 # SMARTS matched the SMILES molecule 208: ok 955 # SMARTS matched the SMILES molecule 208: ok 956 # SMARTS matched the SMILES molecule 208: ok 957 # SMARTS matched the SMILES molecule 208: ok 958 # SMARTS matched the SMILES molecule 208: ok 959 # SMARTS matched the SMILES molecule 208: ok 960 # SMARTS matched the SMILES molecule 208: ok 961 # SMARTS matched the SMILES molecule 208: ok 962 # SMARTS matched the SMILES molecule 208: ok 963 # SMARTS matched the SMILES molecule 208: ok 964 # SMARTS matched the SMILES molecule 208: ok 965 # SMARTS matched the SMILES molecule 208: ok 966 # SMARTS matched the SMILES molecule 208: ok 967 # SMARTS matched the SMILES molecule 208: ok 968 # SMARTS matched the SMILES molecule 208: ok 969 # SMARTS matched the SMILES molecule 208: ok 970 # SMARTS matched the SMILES molecule 208: ok 971 # SMARTS matched the SMILES molecule 208: ok 972 # SMARTS matched the SMILES molecule 208: ok 973 # SMARTS matched the SMILES molecule 208: ok 974 # SMARTS matched the SMILES molecule 208: ok 975 # SMARTS matched the SMILES molecule 208: ok 976 # SMARTS matched the SMILES molecule 208: ok 977 # SMARTS matched the SMILES molecule 208: ok 978 # SMARTS matched the SMILES molecule 208: ok 979 # SMARTS matched the SMILES molecule 208: ok 980 # SMARTS matched the SMILES molecule 208: ok 981 # SMARTS matched the SMILES molecule 208: ok 982 # SMARTS matched the SMILES molecule 208: ok 983 # SMARTS matched the SMILES molecule 208: ok 984 # SMARTS matched the SMILES molecule 208: ok 985 # SMARTS matched the SMILES molecule 208: ok 986 # SMARTS matched the SMILES molecule 208: ok 987 # SMARTS matched the SMILES molecule 208: ok 988 # SMARTS matched the SMILES molecule 208: ok 989 # SMARTS matched the SMILES molecule 208: ok 990 # SMARTS matched the SMILES molecule 208: ok 991 # SMARTS matched the SMILES molecule 208: ok 992 # SMARTS matched the SMILES molecule 208: ok 993 # SMARTS matched the SMILES molecule 208: ok 994 # SMARTS matched the SMILES molecule 208: 1..994 177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) 177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00) 177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00) 177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23) 177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01) 177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03) 177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00) 177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00) 177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04) 177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01) 177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02) 177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00) 177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00) 177: ok 36 # gradients 177: ok 37 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- 177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32) 177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03) 177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00) 177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00) 177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03) 177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00) 177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03) 177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00) 177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09) 177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00) 177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00) 177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00) 177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00) 177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21) 177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30) 177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01) 177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00) 177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00) 177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02) 177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00) 177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00) 177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00) 177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00) 177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04) 177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02) 177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05) 177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00) 177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00) 177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01) 177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00) 177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00) 177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00) 177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00) 177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01) 177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00) 177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00) 177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00) 177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02) 177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00) 177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00) 177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00) 177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99) 177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) 177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 206/229 Test #208: test_smilesmatch_1 ............... Passed 1.10 sec 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) 177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) 177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92) 177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21) 177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00) 177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00) 177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00) 177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00) 177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01) 177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) 177: ok 38 # gradients 177: 1..38 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chz_093.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci0_1cm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci5_hcs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cib_cm6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cjf_rp4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cji_gsk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cke_iqu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ckm_aa7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cl5_bie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2clo_f19.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm7_izd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm8_f16.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cma_f20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmb_f17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmc_dfm.sdf 207/229 Test #177: test_ffgaff_1 .................... Passed 1.40 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmf_f11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn0_f25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn8_dbq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cne_dfj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnf_f32.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cng_ize.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnh_izb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cni_izf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnv_sss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2coj_gbn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2csn_cki.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cvd_hql.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxp_a5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxq_s6p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cy6_tre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d0e_nq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1j_d01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1o_fa4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1r_olu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2g_dzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2h_tzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3a_p3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3u_cct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3z_fih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d41_snh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d60_l35.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dap_api.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dcm_ga0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de3_obp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de4_bps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dio_eod.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkc_16g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkd_ng1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dln_phy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dm5_odi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2doo_c4h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dq0_ssa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ds1_1cd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dua_oxl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2duv_371.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dwd_l2c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dy5_224.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dyx_lak.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1s_ara.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1w_fr6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2b_406.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2r_2oh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3n_6cm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3p_16c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3q_18c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e49_mh6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4v_2cg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4w_c5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4x_c5b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4y_52a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e6f_oxc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e82_im3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e92_m0n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e94_364.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e98_b29.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e99_b08.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9a_b28.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9c_b75.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9d_b76.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9n_76a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9o_a58.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9p_77a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9u_a25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9v_85a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea2_f77.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea4_f79.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ec9_24x.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eep_aio.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ef6_mdm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eg7_otd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei1_d1n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei3_bpy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei6_d92.sdf 178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) 178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) 178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) 178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) 178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) 178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) 178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) 178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) 178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) 178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) 178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) 178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) 178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) 178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) 178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) 178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) 178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) 178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) 178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) 178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) 178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) 178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) 178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) 178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) 178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) 178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) 178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) 178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) 178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2el9_hss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2erz_hfs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2esm_m77.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2est_2z5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etm_7py.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etr_y27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2euf_lqq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evc_fc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evd_d10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evm_fc2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evo_ct0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewb_zed.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewp_txf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewy_dbo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2exc_jnk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ez8_tdl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ezt_tdm.sdf 178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) 178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) 178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) 178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) 178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) 178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) 178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) 178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) 178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) 178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) 178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) 178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) 178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) 178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) 178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) 178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) 178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) 178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) 178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) 178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) 178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) 178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) 178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) 178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) 178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) 178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) 178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) 178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) 178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) 178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f0y_3mn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f11_iem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f12_htm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f13_dym.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f17_pyi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f18_gb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1a_gb2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1b_gb3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1g_gnf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2c_ap9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2h_xtg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2k_tgg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f34_uba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f35_ubc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f38_15m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f3d_amp.sdf 226: ............................................................................................................................................. 226: ---------------------------------------------------------------------- 226: Ran 141 tests in 0.446s 226: 226: OK 226: 208/229 Test #226: pybindtest_obconv_writers ........ Passed 1.07 sec 178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) 178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) 178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) 178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) 178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) 178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) 178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) 178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) 178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) 178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) 178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) 178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) 178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) 178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) 178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) 178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) 178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) 178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) 178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) 178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) 178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) 178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) 178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) 178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) 178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) 178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) 178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) 178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) 178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) 178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) 178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) 178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4b_eha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4j_vx6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6t_1c2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6v_sk2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6w_un3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6z_un5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f70_un6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f71_un7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7e_2ea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7o_msn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7p_2sk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7q_aol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7r_sk3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7x_4ea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7z_6ea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f8i_205.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f92_ahd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f94_bfq.sdf 178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) 178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) 178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) 178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) 178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) 178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) 178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) 178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) 178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) 178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) 178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) 178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) 178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) 178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) 178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) 178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) 178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) 178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) 178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) 178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) 178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) 178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) 178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) 178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) 178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) 178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) 178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) 178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) 178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) 178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) 178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f98_ngv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f99_akv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f9b_n1h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2faf_20s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fb8_215.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fbr_44c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdc_flq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdu_d1g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdv_d2g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdw_d3g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdy_d4g.sdf 178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) 178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) 178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) 178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) 178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) 178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) 178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) 178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) 178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) 178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) 178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) 178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) 178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) 178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) 178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) 178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) 178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) 178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) 178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) 178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) 178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) 178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) 178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) 178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) 178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) 178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) 178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) 178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) 178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) 178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) 178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fg6_sn0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fgi_pd1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fhy_a37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fie_a74.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fim_3dp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fix_870.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) 178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) 178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) 178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) 178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) 178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) 178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) 178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) 178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) 178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) 178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) 178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) 178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) 178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) 178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) 178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) 178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) 178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) 178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) 178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) 178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) 178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) 178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) 178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) 178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) 178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) 178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) 178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) 178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) 178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjm_073.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjp_s14.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fky_n2t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl2_n4t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl6_n5t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flb_6nh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flm_6ca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flr_7nh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm0_m98.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm5_m99.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmb_lp1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fme_3qc.sdf 219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:1: SyntaxWarning: invalid escape sequence '\P' 219: """Test OpenBabel executables from Python 219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:26: SyntaxWarning: invalid escape sequence '\F' 219: self.smiles = """C methane 219: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stdin = io.open(p2cwrite, 'wb', bufsize) 219: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stdout = io.open(c2pread, 'rb', bufsize) 219: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 219: self.stderr = io.open(errread, 'rb', bufsize) 219: . 219: ---------------------------------------------------------------------- 219: Ran 1 test in 1.158s 219: 219: OK 219: 209/229 Test #219: pytest_unique .................... Passed 1.39 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmn_4hf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2foy_b30.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpc_scg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpt_ilb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpv_ilc.sdf 178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) 178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) 178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) 178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) 178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) 178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) 178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) 178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) 178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) 178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) 178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) 178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) 178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) 178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) 178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) 178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) 178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) 178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) 178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) 178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) 178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) 178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) 178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) 178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) 178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) 178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) 178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) 178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) 178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) 178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) 178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpy_ilf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpz_270.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fq6_p3f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqi_ilh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqo_hyi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqt_h1d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fr5_tyu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fsz_oht.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fu9_mp2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fut_h1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv5_541.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv9_002.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvc_888.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvd_lia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fwy_h64.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxe_dr7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxl_2al.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxs_rda.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxu_bid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fyv_w72.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzc_eop.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzg_eob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzi_dh3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzk_eoz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g01_73q.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0e_cgq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0g_sp0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0h_sp3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1a_5hg.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) 178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) 178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) 178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) 178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) 178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) 178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) 178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) 178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) 178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) 178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) 178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) 178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) 178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) 178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) 178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) 178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) 178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) 178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) 178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) 178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) 178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) 178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) 178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) 178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) 178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) 178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) 178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) 178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) 178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1m_4hg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1n_1ig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1o_2ig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1q_n9h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1r_3ig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1s_4ig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1y_5ig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g20_l1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g21_l1b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g22_6ig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g24_7ig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g27_4lg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g28_tdk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g2h_p16.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5n_23m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5v_22m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g6p_hm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_hnt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_sam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g71_fts.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g78_rea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7m_an0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7y_mo9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8n_f83.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8r_n3e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8t_mi2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8x_dtt.sdf 178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) 178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) 178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) 178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) 178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) 178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) 178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) 178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) 178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) 178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) 178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) 178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) 178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) 178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) 178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) 178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) 178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) 178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) 178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) 178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) 178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) 178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) 178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) 178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) 178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) 178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) 178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) 178: ok 22 # gradients 178: ok 23 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) 178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g97_dgb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g9x_nu5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ga2_a19.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gbi_xih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc0_pan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc3_m6p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc8_885.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gcq_doi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gd8_po1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gdo_12c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2get_cok.sdf 178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) 178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) 178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) 178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) 178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) 178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) 178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) 178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) 178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) 178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) 178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) 178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) 178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) 178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) 178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) 178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) 178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) 178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) 178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) 178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) 178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) 178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) 178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) 178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) 178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) 178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) 178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) 178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) 178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) 178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) 178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) 178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) 178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfj_vi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfk_vii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfx_pmn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg0_u11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg2_u12.sdf 178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) 178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) 178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) 178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) 178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) 178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) 178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) 178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) 178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) 178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) 178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) 178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) 178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) 178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) 178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) 178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) 178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) 178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) 178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) 178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) 178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) 178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) 178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) 178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) 178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) 178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) 178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) 178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) 178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) 178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) 178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) 178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) 178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) 178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) 178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) 178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) 178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg3_u13.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg5_u19.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg7_u14.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg8_u15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg9_u16.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggb_u17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggx_npj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gh6_cf3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghg_a53.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghl_lib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghm_lic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giq_nn2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gir_nn3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giu_fbr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gj4_2th.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glm_scb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glp_bde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm1_2az.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm9_3th.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gms_p0p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmv_un8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmx_877.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gnh_h52.sdf 178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) 178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) 178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) 178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) 178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) 178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) 178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) 178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) 178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) 178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) 178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) 178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) 178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) 178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) 178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) 178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) 178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) 178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) 178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) 178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) 178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) 178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) 178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) 178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) 178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) 178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) 178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) 178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) 178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) 178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) 178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) 178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) 178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) 178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) 178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) 178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) 178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) 178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) 178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) 178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) 178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) 178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) 178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) 178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) 178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) 178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) 178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) 178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) 178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) 178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) 178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) 178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) 178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) 178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) 178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) 178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) 178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) 178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) 178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) 178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) 178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) 178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) 178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) 178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2go4_tux.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gpp_1ba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqn_blp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqx_5cl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_cak.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_exo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2grx_fci.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gsq_gbi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gst_gps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtb_azp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gte_va.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtk_208.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtm_lid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtn_lie.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu5_nlp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu8_796.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv6_730.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv7_672.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvd_128.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvv_di9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvz_ona.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gwc_bsc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyi_hya.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyw_obi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz7_d3f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz8_f3f.sdf 178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) 178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) 178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) 178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) 178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) 178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) 178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) 178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) 178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) 178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) 178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) 178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) 178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) 178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) 178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) 178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) 178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) 178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) 178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) 178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) 178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) 178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) 178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) 178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) 178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) 178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) 178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) 178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) 178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) 178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) 178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) 178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) 178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) 178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) 178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) 178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) 178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) 178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) 178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) 178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) 178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) 178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) 178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) 178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) 178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) 178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) 178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) 178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) 178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) 178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) 178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) 178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) 178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) 178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) 178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) 178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) 178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 24 # gradients 178: ok 25 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) 178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) 178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) 178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) 178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) 178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) 178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) 178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) 178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) 178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) 178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) 178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) 178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) 178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h02_2un.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h03_3un.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h04_4un.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0j_urn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0t_tem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h26_6pl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h2i_zpg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3e_6pr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3w_hc5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h44_7ca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4g_694.sdf 178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) 178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) 178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) 178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) 178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) 178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) 178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) 178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) 178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) 178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) 178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) 178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) 178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) 178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) 178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) 178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) 178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) 178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) 178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) 178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) 178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) 178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) 178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) 178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) 178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) 178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) 178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) 178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) 178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) 178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) 178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) 178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) 178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) 178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) 178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) 178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) 178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) 178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) 178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) 178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) 178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) 178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) 178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) 178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) 178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) 178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) 178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) 178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) 178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) 178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) 178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) 178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) 178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) 178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) 178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) 178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) 178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) 178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) 178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) 178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) 178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) 178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) 178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) 178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) 178: angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01) 178: torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00) 178: vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 96.583, -100.565, -112.965) ( 96.632, -100.532, -112.872) ( 0.05, 0.03, 0.08) 178: bond ( 89.102, -72.229, -82.360) ( 89.141, -72.204, -82.278) ( 0.04, 0.03, 0.10) 178: angle ( 6.652, -35.001, -29.477) ( 6.660, -34.996, -29.466) ( 0.12, 0.02, 0.04) 178: torsion ( -3.870, -4.736, -0.148) ( -3.869, -4.735, -0.147) ( 0.03, 0.03, 0.00) 178: vdw ( 4.700, 11.402, -0.981) ( 4.700, 11.402, -0.981) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-96.914, -186.470, -88.497) (-96.882, -186.398, -88.448) ( 0.03, 0.04, 0.06) 178: bond (-78.790, -177.103, -33.032) (-78.764, -177.044, -32.992) ( 0.03, 0.03, 0.12) 178: angle (-37.779, -5.578, -57.772) (-37.775, -5.566, -57.764) ( 0.01, 0.22, 0.01) 178: torsion ( 3.007, -1.147, -2.059) ( 3.009, -1.147, -2.058) ( 0.05, 0.02, 0.03) 178: vdw ( 16.394, -2.558, 3.543) ( 16.395, -2.558, 3.543) ( 0.00, 0.01, 0.00) 178: electro ( 0.254, -0.083, 0.823) ( 0.254, -0.083, 0.823) ( 0.00, 0.00, 0.00) 178: 21 ( 18.115, -22.004, 18.288) ( 18.119, -22.001, 18.316) ( 0.02, 0.02, 0.15) 178: bond ( 2.140, 2.802, 20.123) ( 2.140, 2.803, 20.150) ( 0.01, 0.02, 0.13) 178: angle ( 15.176, -39.573, 3.891) ( 15.179, -39.570, 3.891) ( 0.02, 0.01, 0.00) 178: torsion ( 0.307, -0.893, 0.092) ( 0.307, -0.893, 0.092) ( 0.00, 0.01, 0.00) 178: vdw ( 0.491, 15.659, -5.817) ( 0.492, 15.659, -5.817) ( 0.04, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-42.548, 36.110, 101.283) (-42.494, 36.142, 101.373) ( 0.13, 0.09, 0.09) 178: bond (-23.994, 20.120, 152.420) (-23.949, 20.145, 152.498) ( 0.19, 0.13, 0.05) 178: angle (-15.950, 11.852, -46.633) (-15.942, 11.857, -46.621) ( 0.05, 0.04, 0.03) 178: torsion ( 1.770, 2.186, -0.008) ( 1.771, 2.188, -0.008) ( 0.06, 0.09, 0.00) 178: vdw ( -4.798, 2.484, -4.355) ( -4.798, 2.484, -4.355) ( 0.00, 0.00, 0.00) 178: electro ( 0.424, -0.532, -0.141) ( 0.424, -0.532, -0.141) ( 0.00, 0.00, 0.00) 178: 23 (-43.446, 32.619, -30.428) (-43.381, 32.658, -30.357) ( 0.15, 0.12, 0.24) 178: bond (-51.035, 39.009, -46.081) (-50.979, 39.040, -46.022) ( 0.11, 0.08, 0.13) 178: angle ( 8.095, -5.547, 21.069) ( 8.103, -5.543, 21.081) ( 0.10, 0.08, 0.06) 178: torsion ( -0.540, -0.735, 0.027) ( -0.538, -0.733, 0.027) ( 0.06, 0.15, 0.00) 178: vdw ( -0.067, -0.023, -5.994) ( -0.067, -0.023, -5.994) ( 0.00, 0.00, 0.00) 178: electro ( 0.101, -0.083, 0.550) ( 0.101, -0.083, 0.550) ( 0.00, 0.00, 0.00) 178: 24 ( 43.655, -32.377, -0.397) ( 43.704, -32.347, -0.301) ( 0.11, 0.09, 3.82) 178: bond ( 53.195, -40.302, 1.077) ( 53.234, -40.280, 1.160) ( 0.07, 0.06, 7.75) 178: angle (-12.815, 9.925, 0.448) (-12.807, 9.930, 0.461) ( 0.06, 0.05, 0.56) 178: torsion ( 0.338, 0.422, 0.009) ( 0.339, 0.424, 0.009) ( 0.04, 0.09, 0.00) 178: vdw ( 3.486, -2.810, -1.722) ( 3.486, -2.810, -1.722) ( 0.00, 0.00, 0.00) 178: electro ( -0.549, 0.389, -0.208) ( -0.549, 0.389, -0.208) ( 0.00, 0.00, 0.00) 178: 25 (-32.886, 25.469, 21.497) (-32.834, 25.503, 21.587) ( 0.16, 0.13, 0.42) 178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) 178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) 178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) 178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) 178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) 178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) 178: bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03) 178: angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02) 178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) 178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) 178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) 178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) 178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) 178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) 178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) 178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) 178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) 178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) 178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) 178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) 178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) 178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) 178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) 178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) 178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) 178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) 178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) 178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) 178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) 178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) 178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) 178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) 178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) 178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) 178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) 178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) 178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) 178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) 178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) 178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) 178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) 178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) 178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) 178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4i_lbt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4k_509.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h55_dz8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h59_3od.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h5l_3dd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h79_t3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7j_p15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7r_1mz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8h_h8h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8m_nei.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h96_893.sdf 178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) 178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) 178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) 178: vdw ( 3.258, 7.764, -3.454) ( 3.258, 7.764, -3.454) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 10.585, 0.388, 17.616) ( 10.635, 0.436, 17.664) ( 0.47, 1.87, 0.28) 178: bond ( -0.500, -12.373, 9.898) ( -0.463, -12.338, 9.934) ( 1.85, 0.29, 0.36) 178: angle ( 9.648, 15.499, 18.299) ( 9.659, 15.512, 18.311) ( 0.12, 0.08, 0.07) 178: torsion ( 4.643, -2.560, -5.629) ( 4.644, -2.560, -5.628) ( 0.02, 0.00, 0.01) 178: vdw ( -3.206, -0.178, -4.952) ( -3.206, -0.178, -4.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 (-15.954, -1.580, -30.115) (-15.945, -1.577, -30.093) ( 0.06, 0.20, 0.07) 178: bond (-16.793, -0.896, -30.319) (-16.787, -0.897, -30.298) ( 0.04, 0.01, 0.07) 178: angle ( 1.413, -0.380, -0.775) ( 1.417, -0.376, -0.774) ( 0.22, 0.12, 0.08) 178: torsion ( -0.703, 0.187, 0.384) ( -0.703, 0.187, 0.384) ( 0.01, 0.00, 0.00) 178: vdw ( 0.129, -0.491, 0.595) ( 0.129, -0.491, 0.595) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( 3.892, 26.603, 30.203) ( 3.901, 26.617, 30.215) ( 0.24, 0.05, 0.04) 178: bond (-14.715, 20.399, 18.854) (-14.709, 20.410, 18.864) ( 0.04, 0.06, 0.05) 178: angle ( 19.840, 2.318, 12.960) ( 19.843, 2.320, 12.962) ( 0.02, 0.08, 0.02) 178: torsion ( 1.928, 0.401, 1.070) ( 1.929, 0.401, 1.070) ( 0.01, 0.00, 0.01) 178: vdw ( -3.162, 3.486, -2.682) ( -3.162, 3.486, -2.682) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 ( 35.452, 17.308, 10.249) ( 35.477, 17.313, 10.254) ( 0.07, 0.03, 0.05) 178: bond ( 32.455, 9.782, -5.786) ( 32.479, 9.784, -5.785) ( 0.08, 0.02, 0.01) 178: angle ( 2.700, 4.121, 22.134) ( 2.701, 4.125, 22.137) ( 0.01, 0.08, 0.02) 178: torsion ( 0.010, 0.083, 0.194) ( 0.010, 0.083, 0.194) ( 0.00, 0.00, 0.00) 178: vdw ( 0.287, 3.322, -6.292) ( 0.287, 3.322, -6.292) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 26 # gradients 178: ok 27 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) 178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) 178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) 178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) 178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) 178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) 178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) 178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) 178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) 178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) 178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) 178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) 178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) 178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) 178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) 178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) 178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) 178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) 178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) 178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) 178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) 178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) 178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) 178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) 178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) 178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) 178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) 178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) 178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) 178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) 178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) 178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) 178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) 178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) 178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) 178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) 178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) 178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) 178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) 178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) 178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) 178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) 178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) 178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) 178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) 178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) 178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) 178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) 178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) 178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) 178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) 178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) 178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) 178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) 178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) 178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) 178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) 178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) 178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) 178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) 178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) 178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) 178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) 178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) 178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) 178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) 178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) 178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9i_ead.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9y_naf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha6_sck.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_bch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_etm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hai_pfi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ham_c33.sdf 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) 178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) 178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) 178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) 178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) 178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) 178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) 178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) 178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) 178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) 178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) 178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) 178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) 178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) 178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) 178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) 178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) 178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) 178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) 178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) 178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) 178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) 178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) 178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) 178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) 178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) 178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) 178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) 178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2har_occ.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2has_c3o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb1_512.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb3_grl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb7_o1c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb8_mvd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb9_l13.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hbh_xe4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hch_n5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hck_que.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdq_c21.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdr_4a3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hds_4mb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdu_f12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfk_e4h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfp_nsi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hg1_n5o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hgz_pbf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hha_3tp.sdf 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) 178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) 178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) 178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) 178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) 178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) 178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) 178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) 178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) 178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) 178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) 178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) 178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) 178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) 178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) 178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) 178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) 178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) 178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) 178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) 178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) 178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) 178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) 178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) 178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhn_gnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhw_23t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hiw_7mp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hj4_pnz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hjb_pzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hk5_1bm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hlv_lik.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hml_pey.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmm_an3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmo_3nt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmp_211.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) 178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) 178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) 178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) 178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) 178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) 178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) 178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) 178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) 178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) 178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) 178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) 178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) 178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) 178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) 178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) 178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) 178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) 178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) 178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) 178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) 178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) 178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) 178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) 178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) 178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) 178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) 178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) 178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) 178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) 178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) 178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) 178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) 178: ok 28 # gradients 178: ok 29 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hnz_pc0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hog_710.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp1_ea5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp2_ke4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hpa_pt3.sdf 178: ---------------------------------------------------------------------------------------- 178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) 178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) 178: angle (-359.908, -649.896, -38.074) (-359.897, -649.884, -38.062) ( 0.00, 0.00, 0.03) 178: torsion ( 2.101, -1.457, 2.833) ( 2.101, -1.457, 2.833) ( 0.02, 0.02, 0.02) 178: vdw ( -2.395, -3.392, -2.820) ( -2.395, -3.392, -2.820) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-150.289, 75.914, 142.318) (-150.239, 75.954, 142.365) ( 0.03, 0.05, 0.03) 178: bond ( 9.834, 50.544, -146.894) ( 9.875, 50.571, -146.855) ( 0.41, 0.05, 0.03) 178: angle (-153.746, 27.483, 293.328) (-153.736, 27.495, 293.336) ( 0.01, 0.04, 0.00) 178: torsion ( -6.223, -2.600, -3.652) ( -6.222, -2.599, -3.651) ( 0.01, 0.03, 0.02) 178: vdw ( -0.155, 0.487, -0.464) ( -0.155, 0.487, -0.464) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (118.446, 171.114, -465.743) (118.500, 171.156, -465.699) ( 0.04, 0.02, 0.01) 178: bond (-19.118, 50.713, -154.500) (-19.073, 50.747, -154.471) ( 0.24, 0.07, 0.02) 178: angle (137.091, 91.897, -324.372) (137.099, 91.904, -324.357) ( 0.01, 0.01, 0.00) 178: torsion ( -0.601, 28.940, 16.482) ( -0.601, 28.940, 16.483) ( 0.00, 0.00, 0.00) 178: vdw ( 1.074, -0.436, -3.354) ( 1.074, -0.436, -3.354) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-86.609, 439.014, 711.149) (-86.565, 439.062, 711.205) ( 0.05, 0.01, 0.01) 178: bond (-32.932, 73.361, 171.694) (-32.901, 73.397, 171.737) ( 0.09, 0.05, 0.03) 178: angle (-54.988, 361.477, 537.547) (-54.976, 361.488, 537.560) ( 0.02, 0.00, 0.00) 178: torsion ( 0.844, 1.591, -0.716) ( 0.845, 1.592, -0.716) ( 0.04, 0.03, 0.01) 178: vdw ( 0.467, 2.585, 2.624) ( 0.467, 2.585, 2.624) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -7.567, -638.470, 59.542) ( -7.494, -638.410, 59.578) ( 0.97, 0.01, 0.06) 178: bond (236.905, -169.810, 6.565) (236.972, -169.758, 6.592) ( 0.03, 0.03, 0.41) 178: angle (-212.896, -410.032, 140.931) (-212.889, -410.024, 140.940) ( 0.00, 0.00, 0.01) 178: torsion (-26.430, -66.832, -87.390) (-26.430, -66.832, -87.390) ( 0.00, 0.00, 0.00) 178: vdw ( -5.147, 8.205, -0.565) ( -5.147, 8.205, -0.565) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (228.653, 260.133, 44.807) (228.739, 260.195, 44.834) ( 0.04, 0.02, 0.06) 178: bond (-54.553, -97.251, 136.985) (-54.476, -97.200, 137.006) ( 0.14, 0.05, 0.02) 178: angle (241.657, 321.716, -125.937) (241.665, 321.726, -125.930) ( 0.00, 0.00, 0.00) 178: torsion ( 33.723, 32.553, 36.486) ( 33.724, 32.554, 36.486) ( 0.00, 0.00, 0.00) 178: vdw ( 8.350, 3.286, -3.257) ( 8.350, 3.286, -3.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.524, -0.171, 0.530) ( -0.524, -0.171, 0.530) ( 0.00, 0.00, 0.00) 178: 7 (-587.438, -143.305, 11.645) (-587.363, -143.225, 11.664) ( 0.01, 0.06, 0.17) 178: bond (-298.842, -73.718, 17.820) (-298.773, -73.651, 17.834) ( 0.02, 0.09, 0.08) 178: angle (-258.526, -67.862, -17.538) (-258.520, -67.851, -17.531) ( 0.00, 0.02, 0.04) 178: torsion (-39.427, -2.663, 13.927) (-39.427, -2.663, 13.926) ( 0.00, 0.00, 0.01) 178: vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00) 178: electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00) 178: 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01) 178: bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03) 178: angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00) 178: torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02) 178: vdw ( 3.991, -7.321, 1.976) ( 3.991, -7.320, 1.976) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 9 (360.867, 242.908, -676.023) (360.927, 242.947, -675.950) ( 0.02, 0.02, 0.01) 178: bond (152.916, 8.014, -198.640) (152.966, 8.044, -198.571) ( 0.03, 0.37, 0.03) 178: angle (227.853, 245.387, -443.490) (227.864, 245.396, -443.485) ( 0.00, 0.00, 0.00) 178: torsion (-13.958, -16.520, -43.857) (-13.958, -16.521, -43.857) ( 0.00, 0.00, 0.00) 178: vdw ( -5.702, 5.042, 10.533) ( -5.702, 5.042, 10.533) ( 0.00, 0.01, 0.00) 178: electro ( -0.242, 0.986, -0.569) ( -0.242, 0.986, -0.569) ( 0.00, 0.00, 0.00) 178: 10 (-111.605, -180.030, 561.474) (-111.548, -179.947, 561.506) ( 0.05, 0.05, 0.01) 178: bond ( 67.468, 54.576, -12.563) ( 67.512, 54.651, -12.535) ( 0.07, 0.14, 0.22) 178: angle (-184.159, -249.578, 505.421) (-184.147, -249.570, 505.426) ( 0.01, 0.00, 0.00) 178: torsion ( 13.823, 16.842, 62.209) ( 13.823, 16.842, 62.209) ( 0.00, 0.00, 0.00) 178: vdw ( -9.154, -2.355, 6.685) ( -9.154, -2.355, 6.685) ( 0.00, 0.00, 0.00) 178: electro ( 0.418, 0.486, -0.279) ( 0.418, 0.486, -0.279) ( 0.00, 0.00, 0.00) 178: 11 ( 38.790, -27.584, -102.068) ( 38.833, -27.533, -102.027) ( 0.11, 0.18, 0.04) 178: bond (-120.065, -106.033, 79.009) (-120.030, -105.994, 79.042) ( 0.03, 0.04, 0.04) 178: angle (150.692, 64.751, -222.033) (150.700, 64.762, -222.025) ( 0.01, 0.02, 0.00) 178: torsion ( 7.707, 14.295, 42.537) ( 7.708, 14.295, 42.537) ( 0.00, 0.00, 0.00) 178: vdw ( 0.455, -0.597, -1.581) ( 0.455, -0.597, -1.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (315.995, -171.132, -664.068) (316.042, -171.087, -664.013) ( 0.01, 0.03, 0.01) 178: bond ( 87.522, -58.387, -171.625) ( 87.557, -58.353, -171.583) ( 0.04, 0.06, 0.02) 178: angle (229.808, -113.542, -492.188) (229.819, -113.531, -492.175) ( 0.00, 0.01, 0.00) 178: torsion ( -0.960, 0.838, -0.805) ( -0.960, 0.839, -0.805) ( 0.04, 0.04, 0.01) 178: vdw ( -0.375, -0.042, 0.550) ( -0.375, -0.042, 0.550) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 (222.439, -937.863, 264.573) (222.468, -937.828, 264.632) ( 0.01, 0.00, 0.02) 178: bond (-46.368, -89.865, 59.959) (-46.335, -89.841, 60.025) ( 0.07, 0.03, 0.11) 178: angle (258.667, -818.948, 227.732) (258.669, -818.936, 227.731) ( 0.00, 0.00, 0.00) 178: torsion ( 9.754, -28.354, -26.126) ( 9.749, -28.354, -26.131) ( 0.06, 0.00, 0.02) 178: vdw ( 0.300, 0.067, 3.587) ( 0.300, 0.067, 3.587) ( 0.00, 0.00, 0.00) 178: electro ( 0.085, -0.764, -0.579) ( 0.085, -0.764, -0.579) ( 0.00, 0.00, 0.00) 178: 14 (-757.574, 461.942, 328.683) (-757.618, 461.994, 328.644) ( 0.01, 0.01, 0.01) 178: bond ( 0.586, -45.719, 2.500) ( 0.597, -45.671, 2.514) ( 0.66, 0.11, 0.57) 178: angle (-779.027, 502.723, 295.552) (-779.044, 502.728, 295.532) ( 0.00, 0.00, 0.01) 178: torsion ( 18.184, 6.220, 25.946) ( 18.147, 6.220, 25.912) ( 0.20, 0.00, 0.13) 178: vdw ( 2.459, -1.220, 3.406) ( 2.459, -1.220, 3.406) ( 0.00, 0.00, 0.00) 178: electro ( 0.223, -0.062, 1.279) ( 0.223, -0.062, 1.279) ( 0.00, 0.00, 0.00) 178: 15 ( 96.111, 521.505, -194.221) ( 96.129, 521.512, -194.178) ( 0.02, 0.00, 0.02) 178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) 178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) 178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) 178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) 178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) 178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) 178: bond ( 69.487, -11.705, -1.559) ( 69.514, -11.704, -1.559) ( 0.04, 0.01, 0.02) 178: angle ( 43.423, 262.571, -35.069) ( 43.423, 262.575, -35.066) ( 0.00, 0.00, 0.01) 178: torsion ( 0.063, 0.120, 1.925) ( 0.063, 0.120, 1.925) ( 0.00, 0.00, 0.01) 178: vdw ( -3.393, -4.580, -0.761) ( -3.393, -4.579, -0.761) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 (174.960, 176.025, -89.335) (174.964, 176.039, -89.318) ( 0.00, 0.01, 0.02) 178: bond ( 0.067, 39.118, 41.485) ( 0.067, 39.131, 41.500) ( 0.00, 0.03, 0.04) 178: angle (176.327, 138.802, -131.168) (176.330, 138.803, -131.165) ( 0.00, 0.00, 0.00) 178: torsion ( -0.772, 0.580, -0.545) ( -0.772, 0.580, -0.545) ( 0.01, 0.00, 0.00) 178: vdw ( -0.661, -2.475, 0.894) ( -0.661, -2.474, 0.894) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (251.139, 191.328, 100.736) (251.143, 191.342, 100.754) ( 0.00, 0.01, 0.02) 178: bond ( 2.181, 42.689, -46.478) ( 2.182, 42.701, -46.463) ( 0.01, 0.03, 0.03) 178: angle (253.610, 151.426, 151.075) (253.614, 151.427, 151.078) ( 0.00, 0.00, 0.00) 178: torsion ( 1.057, -0.932, -0.807) ( 1.057, -0.932, -0.807) ( 0.01, 0.01, 0.00) 178: vdw ( -5.709, -1.855, -3.054) ( -5.709, -1.855, -3.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02) 178: bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03) 178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) 178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) 178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) 178: bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03) 178: angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01) 178: torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00) 178: vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01) 178: bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01) 178: angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00) 178: torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00) 178: vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00) 178: bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02) 178: angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00) 178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) 178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) 178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) 178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) 178: torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00) 178: vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00) 178: bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) 178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) 178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) 178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) 178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) 178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) 178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) 178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) 178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) 178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) 178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) 178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) 178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) 178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) 178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) 178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) 178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) 178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) 178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) 178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) 178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) 178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) 178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) 178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) 178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) 178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) 178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) 178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) 178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) 178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) 178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) 178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) 178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) 178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hs3_fgr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2htu_bcz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hu6_37a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2huw_yvn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvc_lgd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvx_drx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwh_rna.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwi_vrx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwq_dry.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx2_3hx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx4_4hx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxc_abn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxl_422.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxm_302.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxq_373.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxt_ehm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxu_lfc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxz_h7j.sdf 178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) 178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) 178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) 178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) 178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) 178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) 178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) 178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) 178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) 178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) 178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) 178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) 178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) 178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) 178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) 178: ok 30 # gradients 178: ok 31 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) 178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) 178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) 178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) 178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) 178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) 178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) 178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) 178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) 178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) 178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) 178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) 178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) 178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) 178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) 178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) 178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy0_306.sdf 178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) 178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) 178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) 178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) 178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) 178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) 178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) 178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) 178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) 178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) 178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) 178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) 178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) 178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) 178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) 178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) 178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) 178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) 178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) 178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) 178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) 178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) 178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) 178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) 178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) 178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) 178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) 178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) 178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) 178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) 178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) 178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) 178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) 178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) 178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) 178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy8_1st.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hz0_gin.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) 178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) 178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) 178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) 178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) 178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) 178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) 178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) 178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) 178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) 178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) 178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) 178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) 178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) 178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) 178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) 178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) 178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) 178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) 178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) 178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) 178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) 178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) 178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) 178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) 178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) 178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) 178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) 178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) 178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) 178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) 178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) 178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) 178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzi_jin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzn_kin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzy_dhj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0e_pds.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0g_i0g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0v_6c3.sdf 178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) 178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) 178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) 178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) 178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) 178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) 178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) 178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) 178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) 178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) 178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) 178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) 178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) 178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) 178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) 178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) 178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) 178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) 178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) 178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) 178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) 178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) 178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) 178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) 178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) 178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) 178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) 178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) 178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) 178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) 178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) 178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) 178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) 178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) 178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1m_5cn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1r_vxr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2b_cc5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2c_dta.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2d_a2d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i30_sal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3i_618.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3z_lir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i40_blz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i47_kgy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4d_qfi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4g_ua1.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) 178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) 178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) 178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) 178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) 178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) 178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) 178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) 178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) 178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) 178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) 178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) 178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) 178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) 178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) 178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) 178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) 178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) 178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) 178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) 178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) 178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) 178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) 178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) 178: ok 32 # gradients 178: ok 33 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) 178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) 178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) 178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) 178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) 178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) 178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) 178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) 178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4j_drj.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) 178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) 178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) 178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) 178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) 178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) 178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) 178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) 178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) 178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) 178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) 178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) 178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) 178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) 178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) 178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) 178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) 178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) 178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) 178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) 178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) 178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) 178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) 178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) 178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) 178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) 178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) 178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) 178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) 178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) 178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) 178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4m_psd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4n_5ca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4q_ua4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4u_djr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5c_ip5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5f_5ip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5j_k05.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5x_ua5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g1r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g2r.sdf 178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) 178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) 178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) 178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) 178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) 178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) 178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) 178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) 178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) 178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) 178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) 178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) 178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) 178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) 178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) 178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) 178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) 178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) 178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) 178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) 178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) 178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) 178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) 178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) 178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) 178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) 178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) 178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) 178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) 178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) 178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) 178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) 178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) 178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) 178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) 178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) 178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) 178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6a_5i5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6b_89i.sdf 178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) 178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) 178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) 178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) 178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) 178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) 178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) 178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) 178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) 178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) 178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) 178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) 178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) 178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) 178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) 178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) 178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) 178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) 178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) 178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) 178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) 178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) 178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) 178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) 178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) 178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) 178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) 178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) 178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) 178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) 178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6k_ea2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i7d_dur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i80_g1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i9g_bpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ica_2ic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ie0_zid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieg_fry.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieh_moy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iei_frx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iej_s48.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igx_a1t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igy_a2t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihq_lg7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihv_gva.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iit_872.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iiv_565.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikg_bto.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikh_lit.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iki_388.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikj_393.sdf 178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) 178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) 178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) 178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) 178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) 178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) 178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) 178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) 178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) 178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) 178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 34 # gradients 178: ok 35 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- 178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) 178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) 178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) 178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) 178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) 178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) 178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) 178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) 178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) 178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) 178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) 178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) 178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) 178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) 178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) 178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) 178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iku_liy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2il2_lix.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilp_gb5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilt_nn1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ima_gb4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2imb_ahl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2in6_839.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inx_ffp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inz_ohp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2io6_330.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iok_iok.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipf_ffa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipo_1ip.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iqd_lpa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irv_pgv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irw_nn4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2is7_2cl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isf_pac.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iso_gff.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isp_ggh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itm_xul.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ito_ire.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itq_itq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iu3_203.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iux_nxa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iuz_d1h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivd_acj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ive_twn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivi_acw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivj_bcv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivs_ack.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivu_zd6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iw6_qq2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwe_2ih.sdf 178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) 178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) 178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) 178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) 178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) 178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) 178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) 178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) 178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) 178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) 178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) 178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) 178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) 178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) 178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) 178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) 178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) 178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) 178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) 178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) 178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) 178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) 178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) 178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) 178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) 178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) 178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) 178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) 178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) 178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) 178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) 178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) 178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwi_hb1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iws_np4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwu_np5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwx_m1s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izk_gll.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izr_brk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izs_brq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izu_p01.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j08_irf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j14_gni.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2i_ly4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2p_sc2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2u_gsq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j34_gs6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j38_gs5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3k_hne.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3q_tfl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j47_gdv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4a_oef.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4g_nb1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4i_gsj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4z_626.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j51_dki.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_pca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_rgp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j62_gsz.sdf 178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) 178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) 178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) 178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) 178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) 178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) 178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) 178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) 178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) 178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) 178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) 178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) 178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) 178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) 178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) 178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) 178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) 178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) 178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) 178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) 178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) 178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) 178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) 178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) 178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) 178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) 178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) 178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) 178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) 178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) 178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) 178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) 178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) 178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) 178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) 178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j6m_aee.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j75_noy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7c_ide.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7d_gi1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7e_gi2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7f_gi3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7g_gi4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7h_azf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7t_274.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7y_e3o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j94_g15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j95_gsx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9f_thv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9y_foo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jai_cir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaj_d20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jam_j60.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jau_po4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jav_5z5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaw_bvp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb4_a14.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb8_hkv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jbt_4hp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc0_699.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc1_698.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc6_qpp.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) 178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) 178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) 178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) 178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) 178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) 178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) 178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) 178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) 178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) 178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) 178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) 178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) 178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) 178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) 178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) 178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) 178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) 178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) 178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) 178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) 178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) 178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) 178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) 178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) 178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) 178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) 178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) 178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) 178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) 178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcs_ttp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcv_ndp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jdr_l20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jed_lg8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jev_nhq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jew_720.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jey_hlo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jf4_vdm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jff_lk2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jfh_lk1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jfz_003.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jg0_ttz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jg3_ba2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jgi_ae3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jhg_ibo.sdf 178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) 178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) 178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) 178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) 178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) 178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) 178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) 178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) 178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) 178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) 178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) 178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) 178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) 178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) 178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) 178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) 178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) 178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) 178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) 178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) 178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) 178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) 178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) 178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) 178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) 178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) 178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) 178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) 178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) 178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) 178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji6_oxk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji7_oxt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji8_fyn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji9_tpw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jid_gvb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jiw_beu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jj3_jj3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjg_l18.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjk_r15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjo_ey5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjp_kln.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jk7_bi6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkh_bi7.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkl_brx.sdf 178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) 178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) 178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) 178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) 178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) 178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) 178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) 178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) 178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) 178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) 178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) 178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) 178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) 178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) 178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) 178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) 178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) 178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) 178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) 178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) 178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) 178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) 178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) 178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) 178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) 178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) 178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) 178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) 178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkm_bii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jko_bij.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkq_vg8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jld_ag1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jle_i15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ki5_ac2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2lig_phn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2mas_pir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2mbr_epu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nm2_neu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nm3_mpu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmt_mim.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmv_nml.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmx_m25.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nn1_m28.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nn7_m29.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nni_mtk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnj_225.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnl_erd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no3_859.sdf 178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) 178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) 178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) 178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) 178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) 178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) 178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) 178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) 178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) 178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) 178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) 178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) 178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) 178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) 178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) 178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) 178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) 178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) 178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) 178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) 178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) 178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) 178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) 178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) 178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) 178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) 178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) 178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) 178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) 178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) 178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) 178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) 178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) 178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) 178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) 178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no6_etv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no7_ldc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no9_ltt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2noa_3tc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2np6_nea.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2np8_cc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2npa_mmb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2npf_mou.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nq6_hm4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nq7_hm5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nr9_pqe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nru_t12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nsd_4pi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nt7_902.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nta_521.sdf 223: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:1: SyntaxWarning: invalid escape sequence '\P' 223: """Test OpenBabel Python bindings 223: ...============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ....============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Too many greater-than signs in SMILES string 223: 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). 223: ..============================== 223: *** Open Babel Warning in IsValid 223: The molecule is not marked as a reaction. Use SetIsReaction(). 223: ============================== 223: *** Open Babel Warning in IsValid 223: Reaction roles should be in the range 0 to 3 inclusive. 223: ============================== 223: *** Open Babel Warning in IsValid 223: Reaction component Ids should all be non-zero positive integers. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains an atom that is missing a reaction component Id. Use SetComponentId(). 223: ============================== 223: *** Open Babel Warning in IsValid 223: A reaction component Id has been stored using a data type that is not an OBPairInteger. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value. 223: ============================== 223: *** Open Babel Warning in IsValid 223: The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role. 223: ...........============================== 223: *** Open Babel Warning in ReadMolecule 223: WARNING: Problem interpreting the valence field of an atom 223: The valence field specifies a valence 0 that is 223: less than the observed explicit valence 1. 223: 223: .============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ..........============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character '#' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: Element number must be <= 255) 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character '#' which is invalid 223: ..============================== 223: *** Open Babel Warning in ParseRingBond 223: Warning: Tetrahedral stereo specified for atom with more than 4 connections. 223: ============================== 223: *** Open Babel Warning in ParseSmiles 223: Failed to kekulize aromatic SMILES 223: 223: ....============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Error in ParseComplex 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: The atom class following : must be a number 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ============================== 223: *** Open Babel Warning in ParseRingBond 223: Two digits expected after % 223: ============================== 223: *** Open Babel Warning in ParseRingBond 223: Matching close parenthesis not found for ring closure number 223: ============================== 223: *** Open Babel Error in ParseSimple 223: SMILES string contains a character ',' which is invalid 223: ..........============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Charge can only be specified once 223: ...============================== 223: *** Open Babel Warning in ReadMolecule 223: Ignoring mass difference field for explicit hydrogen isotope. 223: 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Ignoring mass difference field for explicit hydrogen isotope. 223: 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Invalid value for mass difference. It should be between -3 and 4. 223: 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0 223: ============================== 223: *** Open Babel Warning in ReadMolecule 223: Invalid value for mass difference. It should be between -3 and 4. 223: 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0 223: ..============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 223: ...============================== 223: *** Open Babel Warning in GetSmilesElement 223: Isotope value larger than 9999. Ignoring value. 223: ..============================== 223: *** Open Babel Warning in ParseComplex 223: Square planar stereochemistry must be one of SP1, SP2 or SP3 223: ============================== 223: *** Open Babel Warning in ParseComplex 223: Square planar stereochemistry must be one of SP1, SP2 or SP3 223: ============================== 223: *** Open Babel Warning in InsertSquarePlanarRef 223: Warning: Square planar stereo specified for atom with more than 4 connections. 223: ============================== 223: *** Open Babel Warning in InsertSquarePlanarRef 223: Warning: Square planar stereo specified for atom with more than 4 connections. 223: ..... 223: ---------------------------------------------------------------------- 223: Ran 62 tests in 1.049s 223: 223: OK 223: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ntj_p1h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nuv_2tn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nv7_555.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nvc_ita.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nvd_itb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nw4_8nh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nww_tb1.sdf 210/229 Test #223: pybindtest_bindings .............. Passed 1.98 sec 178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) 178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) 178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) 178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) 178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) 178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) 178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) 178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) 178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) 178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) 178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) 178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) 178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) 178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) 178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) 178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) 178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) 178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) 178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) 178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) 178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) 178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) 178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) 178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) 178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) 178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nx3_1nt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nz5_226.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0e_s3p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0u_c0m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0z_eps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2c_g6q.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2u_738.sdf 178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) 178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) 178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) 178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) 178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) 178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) 178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) 178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) 178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) 178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) 178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) 178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) 178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) 178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) 178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) 178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) 178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) 178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) 178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) 178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) 178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) 178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) 178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) 178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) 178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) 178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) 178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) 178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) 178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 36 # gradients 178: 1..36 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3q_cxr.sdf 61: 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RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stdin = io.open(p2cwrite, 'wb', bufsize) 220: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stdout = io.open(c2pread, 'rb', bufsize) 220: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 220: self.stderr = io.open(errread, 'rb', bufsize) 220: ... 220: ---------------------------------------------------------------------- 220: Ran 3 tests in 2.986s 220: 220: OK 220: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1e_x1e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1h_x1h.sdf 212/229 Test #220: pytest_kekule .................... 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isn't supported in binary mode, the default buffer size will be used 216: self.stdin = io.open(p2cwrite, 'wb', bufsize) 216: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stdout = io.open(c2pread, 'rb', bufsize) 216: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 216: self.stderr = io.open(errread, 'rb', bufsize) 216: .... 216: ---------------------------------------------------------------------- 216: Ran 4 tests in 4.830s 216: 216: OK 216: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0f_cyc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0j_hc9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0k_6au.sdf 61: 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SyntaxWarning: invalid escape sequence '\P' 222: """Test OpenBabel executables from Python 222: .. 222: ---------------------------------------------------------------------- 222: Ran 2 tests in 4.862s 222: 222: OK 222: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1s_dw1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 12 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1z_bmp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2j_f5m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2n_j74.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2w_l8i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2x_bex.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m35_m35.sdf 215/229 Test #222: pytest_RInChI .................... 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8ico_azt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8mht_du.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/966c_rs2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9rsa_adu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9xim_xls.sdf 216/229 Test #61: test_addh_1 ...................... Passed 14.12 sec 214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' 214: """Test OpenBabel executables from Python 214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' 214: pat = "(-?\d.*) molecule(?:s?) converted" 214: ......./usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stdin = io.open(p2cwrite, 'wb', bufsize) 214: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stdout = io.open(c2pread, 'rb', bufsize) 214: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used 214: self.stderr = io.open(errread, 'rb', bufsize) 214: ...... 214: ---------------------------------------------------------------------- 214: Ran 13 tests in 13.642s 214: 214: OK 214: 217/229 Test #214: pytest_babel ..................... Passed 13.85 sec 218/229 Test #27: test_canonstable_1 ............... Passed 16.18 sec 180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) 180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) 180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) 180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) 180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) 180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) 180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) 180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) 180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) 180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) 180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) 180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) 180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) 180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) 180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) 180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) 180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) 180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) 180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) 180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) 180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) 180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) 180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) 180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) 180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) 180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) 180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) 180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) 180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) 180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) 180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) 180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) 180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) 180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) 180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) 180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) 180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) 180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) 180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) 182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) 182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) 182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) 182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) 182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) 182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) 182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) 182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) 182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) 182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) 182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) 182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) 182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) 182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) 182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) 182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) 182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) 182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) 182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) 182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) 182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) 182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) 182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) 182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) 182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) 182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) 182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) 182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) 182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) 182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) 182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) 182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) 182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) 182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) 182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) 182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) 182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) 182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) 183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) 183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) 183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) 183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) 183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) 183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) 180: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 180: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) 180: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) 180: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) 180: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) 180: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) 180: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) 180: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) 180: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) 180: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) 180: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) 180: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) 180: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) 180: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) 180: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) 180: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) 180: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) 180: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) 180: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) 180: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) 180: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) 180: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) 180: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) 180: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) 180: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) 180: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) 180: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) 180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) 180: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) 180: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) 180: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) 180: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) 180: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) 180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) 183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) 183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) 183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) 183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) 183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) 182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) 182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) 182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) 182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) 182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) 182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) 182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) 182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) 182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) 182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) 182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) 182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) 182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) 182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) 182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) 182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) 182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) 182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) 182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) 182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) 182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) 182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) 182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) 182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) 182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) 182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) 182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) 182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) 182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) 182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) 182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) 182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) 182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) 182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) 183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) 183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) 183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) 183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) 183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) 180: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) 180: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) 180: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) 180: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) 180: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) 180: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) 180: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) 180: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) 180: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) 180: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) 180: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) 180: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) 180: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) 180: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) 180: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) 180: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) 180: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) 180: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) 180: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) 180: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) 180: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) 180: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) 180: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) 180: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) 180: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) 180: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) 180: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) 180: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) 180: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) 180: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) 180: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) 180: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) 180: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) 180: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) 180: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) 180: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) 180: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) 180: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 180: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) 182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) 182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) 182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) 182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) 182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) 182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) 182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) 182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) 182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) 182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) 182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) 182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) 182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) 182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) 182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) 182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) 182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) 182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) 182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) 182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) 182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) 182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) 182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) 182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) 182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) 182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) 182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) 182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) 182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) 182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) 182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) 182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) 182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) 182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) 182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) 182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) 182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) 182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 180: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 180: ok 2 # gradients 180: ok 3 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fadvub.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 182: ok 2 # gradients 182: ok 3 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fadvub.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) 183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) 183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) 183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) 183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) 183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) 183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) 182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) 182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) 182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) 182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) 182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) 182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) 182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) 182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) 182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) 182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) 182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) 182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) 182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) 182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) 182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) 182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) 182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) 182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) 182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) 182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) 182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) 182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) 182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) 182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) 182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) 180: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 180: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 180: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) 180: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) 180: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) 180: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 180: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) 180: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) 180: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) 180: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) 180: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) 180: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 180: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) 180: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) 180: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) 180: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) 180: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) 180: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 180: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) 180: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) 180: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) 180: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) 180: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) 180: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 180: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) 180: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) 180: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) 180: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) 180: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) 180: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) 180: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) 180: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 180: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 180: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) 179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) 182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) 182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) 182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) 182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) 182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) 182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) 182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) 182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) 182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) 182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) 182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) 182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) 182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) 182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) 182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) 182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) 182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) 182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) 182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) 182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) 182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) 182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) 182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) 182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) 182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) 182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) 182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) 182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) 182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) 182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) 182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) 182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) 180: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) 180: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) 180: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) 180: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) 180: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 180: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) 180: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) 180: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) 180: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) 180: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) 180: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) 180: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) 180: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) 180: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) 180: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) 180: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) 180: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) 180: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) 180: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) 180: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) 180: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) 180: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) 180: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) 180: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) 180: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) 180: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) 180: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) 180: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) 180: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) 180: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) 180: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) 180: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) 180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) 180: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) 180: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) 180: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) 180: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) 180: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) 180: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) 180: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 180: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) 180: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) 180: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 180: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 180: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) 180: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) 180: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 180: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) 180: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) 180: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 180: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 180: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) 182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) 182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) 182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) 182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) 182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) 182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) 182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) 182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) 182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) 182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) 182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) 182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) 182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) 182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 179: ok 2 # gradients 179: ok 3 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) 183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) 183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) 183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) 183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) 183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) 183: ok 2 # gradients 183: ok 3 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 181: ok 2 # gradients 181: ok 3 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 180: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) 180: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) 180: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 180: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 180: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) 180: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) 180: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 180: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 180: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) 180: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) 180: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 180: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 180: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) 180: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) 180: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) 180: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) 180: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) 180: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) 180: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) 180: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) 180: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) 180: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 180: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) 182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) 182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) 182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) 182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) 182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) 182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) 182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) 182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) 182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) 182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) 182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) 182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) 182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) 182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) 182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 180: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) 180: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) 180: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) 180: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) 180: ok 4 # gradients 180: ok 5 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fiybiy.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) 182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) 182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) 182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) 182: ok 4 # gradients 182: ok 5 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fiybiy.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) 179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) 179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) 179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) 179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) 183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) 183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) 183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) 183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) 183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) 183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) 183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) 183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) 183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 181: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) 181: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 181: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) 181: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) 181: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) 181: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 181: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) 181: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) 181: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) 181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) 181: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) 181: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 181: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) 181: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) 181: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) 181: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) 181: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 181: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) 181: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) 181: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) 181: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) 181: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) 181: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 181: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 181: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 179: ok 4 # gradients 179: ok 5 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) 180: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) 180: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) 180: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) 180: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) 180: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) 180: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) 180: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) 180: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 180: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 180: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) 180: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 180: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 180: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) 180: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) 180: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) 180: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) 180: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) 180: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) 180: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) 180: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) 180: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) 180: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) 180: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) 180: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) 180: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) 180: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) 180: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) 180: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) 180: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) 180: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) 180: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) 180: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) 180: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) 180: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) 180: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) 180: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 180: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) 180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) 182: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) 182: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) 182: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) 182: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) 182: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) 182: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) 182: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) 182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) 182: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) 182: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) 182: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) 182: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) 182: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) 182: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) 182: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) 182: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) 182: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) 182: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) 182: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) 182: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) 182: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) 182: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) 182: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) 182: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) 182: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) 182: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) 182: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) 182: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) 182: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) 182: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) 182: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 182: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) 182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) 183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) 183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) 183: ok 4 # gradients 183: ok 5 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) 181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 181: ok 4 # gradients 181: ok 5 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) 179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) 179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) 179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) 179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) 179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) 179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) 179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) 179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) 179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) 179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) 180: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) 180: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) 180: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) 180: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) 180: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) 180: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) 180: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) 180: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) 180: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 180: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) 180: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) 180: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) 180: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) 180: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) 180: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) 180: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) 180: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) 180: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) 180: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) 180: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) 180: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) 180: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) 180: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) 180: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) 180: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) 180: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) 180: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) 180: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) 180: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) 180: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) 180: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) 180: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) 180: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) 180: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) 180: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) 180: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) 180: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) 180: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) 180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) 182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) 182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) 182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) 182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) 182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) 182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) 182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) 182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) 182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) 182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) 182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) 182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) 182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) 182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) 182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) 182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) 182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) 182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) 182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) 182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) 182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) 182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) 182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) 182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) 182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) 182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) 182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) 182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) 182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) 182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) 182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) 182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) 182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) 182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) 182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) 182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) 182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) 182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) 183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) 183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) 183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) 183: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) 183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) 183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) 183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) 183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) 183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) 183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) 183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) 183: 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) 183: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 183: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 183: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 181: 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) 181: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 181: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) 181: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) 181: torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) 181: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) 181: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 181: 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) 181: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) 181: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) 181: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 181: torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) 181: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) 181: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 181: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) 181: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) 181: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) 181: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 181: 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) 181: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) 181: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) 181: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) 181: torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) 181: oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) 181: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) 181: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) 181: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) 181: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) 181: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) 181: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 181: 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) 181: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 181: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 181: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) 179: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 179: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 179: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) 179: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) 179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) 179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 6 # gradients 179: ok 7 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) 183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) 183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) 183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) 183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) 183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 6 # gradients 183: ok 7 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) 181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) 181: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 181: 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) 181: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) 181: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 181: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 181: torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) 181: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 181: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) 181: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 181: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 181: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 6 # gradients 181: ok 7 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 180: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 180: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) 180: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) 180: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) 180: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) 180: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) 180: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) 180: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) 180: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 180: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 180: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) 180: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 180: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 180: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) 180: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) 180: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 180: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 180: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) 180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 180: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 180: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) 180: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) 180: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 180: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 180: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) 180: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) 180: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) 180: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) 180: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) 180: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) 180: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) 180: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) 180: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) 180: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) 180: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 180: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 180: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) 182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) 182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) 182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) 182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) 182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) 182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) 182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) 182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) 182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) 182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) 182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) 182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) 182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) 182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) 182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) 182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) 182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) 182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) 182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) 182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) 182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) 179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 179: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) 183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 183: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 183: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 183: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 183: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 183: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 183: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 183: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 183: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) 181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) 181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) 181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) 181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) 181: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) 181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) 181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) 181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) 181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 180: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 180: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) 180: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) 180: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) 180: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) 180: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) 180: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) 180: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) 180: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) 180: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) 180: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) 180: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) 180: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) 180: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) 180: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) 180: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) 180: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) 180: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) 180: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) 180: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) 180: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) 180: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) 180: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) 180: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) 180: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) 180: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) 180: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) 180: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 180: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 180: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 180: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 180: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) 179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) 179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) 179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) 179: ok 8 # gradients 179: ok 9 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) 183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) 183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) 183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) 183: ok 8 # gradients 183: ok 9 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) 182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) 182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) 182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) 182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) 182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) 182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) 182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) 182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) 182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) 182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) 182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) 182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) 182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) 182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) 182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) 182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) 182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) 182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) 182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) 182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) 182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) 182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) 182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) 182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) 182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) 182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) 181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) 181: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) 181: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) 181: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) 181: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) 181: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) 181: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) 181: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 181: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) 181: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) 181: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) 181: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) 181: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) 181: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) 181: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) 181: ok 8 # gradients 181: ok 9 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 180: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 180: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 180: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 6 # gradients 180: ok 7 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : fizgok.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 6 # gradients 182: ok 7 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : fizgok.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 179: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 183: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 183: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 183: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 183: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 183: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 183: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 183: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 183: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 183: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 183: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 183: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 181: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 181: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 181: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 181: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 181: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 181: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 181: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) 181: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) 181: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) 181: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) 181: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) 181: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) 181: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) 181: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) 181: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) 181: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 181: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 180: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 180: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 180: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) 180: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) 180: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) 180: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) 180: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) 180: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 180: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) 180: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) 180: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) 180: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) 180: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) 180: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) 180: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) 180: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 180: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) 180: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) 180: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) 180: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) 180: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) 180: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) 180: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) 180: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 180: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) 180: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) 180: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) 180: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) 180: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) 180: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) 180: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 180: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) 180: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) 180: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) 180: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) 180: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) 180: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) 180: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) 180: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 180: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 180: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 180: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) 182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) 182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) 182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) 182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) 182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) 182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) 182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) 182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) 182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) 182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) 182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) 182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) 182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) 182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) 182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) 182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) 182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) 182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) 182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) 182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) 182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) 182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) 182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) 182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) 182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) 182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) 182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) 182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) 182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) 182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) 182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) 182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) 182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 181: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) 181: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) 181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 181: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) 181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 181: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) 181: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 10 # gradients 179: ok 11 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 10 # gradients 183: ok 11 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) 181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) 181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) 181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 10 # gradients 181: ok 11 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 180: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) 180: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 180: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) 180: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) 180: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) 180: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) 180: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) 180: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) 180: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) 180: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 180: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) 180: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) 180: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) 180: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) 180: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) 180: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) 180: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 180: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) 180: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) 180: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) 180: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) 180: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) 180: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) 180: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 180: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) 180: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) 180: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) 180: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) 180: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) 180: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 180: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) 180: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) 180: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) 180: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) 180: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) 180: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) 180: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 180: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) 182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) 182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) 182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) 182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) 182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) 182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) 182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) 182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) 182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) 182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) 182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) 182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) 182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) 182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) 182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) 182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) 182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) 182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) 182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) 182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) 182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) 182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) 182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) 182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) 182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) 182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) 182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) 182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) 182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) 182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) 182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) 182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) 182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 181: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 181: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 181: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 181: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 181: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) 181: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) 181: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) 181: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) 181: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) 181: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) 181: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 181: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 180: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 180: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 180: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) 180: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) 180: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 180: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) 180: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) 180: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) 180: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) 180: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) 180: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 180: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) 180: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 180: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) 180: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) 180: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) 180: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) 180: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) 180: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 180: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) 180: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) 180: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) 180: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) 180: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 180: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 180: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) 180: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) 180: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 180: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) 180: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) 180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) 182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) 182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) 182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) 182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) 182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) 182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) 182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) 182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) 182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) 182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) 182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) 182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) 182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) 182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) 182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) 182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) 182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) 182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) 182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) 182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) 182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) 182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) 180: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) 180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) 180: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) 180: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) 180: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) 180: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) 180: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) 180: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) 180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 8 # gradients 180: ok 9 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : semdix.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) 181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) 181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) 181: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) 181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) 181: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) 181: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) 182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) 182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) 182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) 182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) 182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) 182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) 182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) 182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) 182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 8 # gradients 182: ok 9 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : semdix.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 12 # gradients 179: ok 13 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 12 # gradients 183: ok 13 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) 181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) 181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) 181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) 181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 12 # gradients 181: ok 13 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) 180: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) 180: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) 180: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 180: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) 180: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) 180: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) 180: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) 180: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 180: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) 180: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) 180: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) 180: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) 180: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) 180: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 180: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) 180: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) 180: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) 180: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) 180: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) 180: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 180: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) 180: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) 180: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) 180: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) 180: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) 180: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 180: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) 180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) 182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) 182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) 182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) 182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) 182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) 182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) 182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) 182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) 182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) 182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) 182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) 182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) 182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) 182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) 182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) 182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) 182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) 182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) 182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) 182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) 182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) 182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) 182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) 182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) 179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) 179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) 179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) 179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) 179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) 179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) 183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) 183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) 183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) 183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) 183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) 183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) 183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) 183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) 183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) 183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) 183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) 183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) 181: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) 181: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) 181: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) 181: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) 181: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 181: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) 181: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) 181: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) 181: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) 181: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) 181: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) 181: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) 181: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 181: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) 181: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) 181: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) 181: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) 181: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) 181: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) 181: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) 181: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 181: 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) 181: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) 181: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) 181: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) 181: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) 181: oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) 181: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) 181: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 181: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) 181: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) 181: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) 181: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) 181: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) 181: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) 181: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) 181: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 181: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) 181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 180: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 180: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) 180: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) 180: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) 180: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 180: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) 180: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) 180: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) 180: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) 180: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) 180: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) 180: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) 180: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) 180: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) 180: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 180: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) 180: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) 180: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) 180: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) 180: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 180: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 180: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) 180: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) 180: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 180: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 180: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) 182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) 182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) 182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) 182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) 182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) 182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) 182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) 182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) 182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) 182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) 182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) 182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) 182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) 182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) 182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) 182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) 182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) 182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) 179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) 179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) 179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) 179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) 179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) 179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) 179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) 179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) 179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) 179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) 183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) 183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) 183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) 183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) 183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) 183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) 183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) 183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) 183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) 183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) 183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) 183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) 183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) 183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) 183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) 183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) 183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) 181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) 181: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 181: 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) 181: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) 181: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) 181: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) 181: torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) 181: oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) 181: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) 181: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 181: 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) 181: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) 181: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) 181: torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) 181: oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) 181: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 181: 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) 181: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) 181: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) 181: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) 181: torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) 181: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) 181: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) 181: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 181: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) 181: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) 181: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) 181: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) 181: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) 181: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 181: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 181: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.66) 181: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 181: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 181: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) 181: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) 181: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) 181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) 180: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 180: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 180: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) 180: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 180: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) 180: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) 180: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 180: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 180: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) 180: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) 180: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 180: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) 180: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) 180: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 180: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) 180: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) 180: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 180: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 180: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 180: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) 182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) 182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) 182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) 182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) 182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) 182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) 182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) 182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) 182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) 179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) 179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) 179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) 179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) 179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) 183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) 183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) 183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) 183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) 183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) 183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) 183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) 183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) 183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) 183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) 181: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) 181: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) 181: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) 181: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 181: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) 181: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) 181: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) 181: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) 181: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) 181: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) 181: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) 181: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 181: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) 181: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) 181: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) 181: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) 181: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) 181: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) 181: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) 181: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 181: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) 181: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) 181: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) 181: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) 181: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) 181: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) 181: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) 181: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 181: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) 181: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) 181: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) 181: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) 181: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) 181: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) 181: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) 181: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 181: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) 181: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) 181: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) 181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 229: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py:1: SyntaxWarning: invalid escape sequence '\P' 229: """Test the ability of openbabel to roundtrip various properties 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond 229: /usr/lib/python3.12/multiprocessing/pool.py:268: ResourceWarning: unclosed running multiprocessing pool 229: _warn(f"unclosed running multiprocessing pool {self!r}", 229: ResourceWarning: Enable tracemalloc to get the object allocation traceback 229: . 229: ---------------------------------------------------------------------- 229: Ran 1 test in 340.269s 229: 229: OK 229: 219/229 Test #229: pybindtest_roundtrip ............. Passed 340.90 sec 180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 180: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) 180: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 180: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) 180: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) 180: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) 180: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) 180: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) 180: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 180: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 180: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) 180: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) 180: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 180: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 180: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) 180: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) 182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) 182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) 182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) 182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) 182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) 182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) 182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) 182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) 182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) 182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) 179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) 179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) 179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) 179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) 183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) 183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) 183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) 183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) 183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) 183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) 183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) 183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) 181: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) 181: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) 181: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) 181: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) 181: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) 181: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) 181: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 181: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) 181: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) 181: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) 181: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) 181: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) 181: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) 181: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) 181: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 181: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) 181: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) 181: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) 181: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) 181: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) 181: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) 181: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) 181: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 181: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) 181: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) 181: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) 181: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) 181: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) 181: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) 181: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 181: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) 181: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) 181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) 180: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) 180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) 180: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) 180: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 180: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 180: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) 180: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) 180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) 180: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) 180: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 180: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 180: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) 180: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) 180: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 10 # gradients 180: ok 11 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : surdox02.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) 182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) 182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) 182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) 182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) 182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) 182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) 182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) 182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) 182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) 182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 10 # gradients 182: ok 11 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : surdox02.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) 183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) 183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) 183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) 183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) 181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) 181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) 181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) 181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) 181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) 181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) 181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) 181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) 181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 180: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 180: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 180: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) 180: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) 180: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) 180: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) 180: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) 180: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 180: 2 ( -0.031, -0.005, -0.000) ( -0.036, 0.000, 0.210) ( 0.02, 0.00, 0.01) 180: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) 180: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) 180: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 180: torsion ( 0.950, 0.026, -1.404) ( 0.950, 0.026, -1.404) ( 0.01, 0.00, 0.03) 180: oop ( 0.109, 0.015, -1.009) ( 0.099, 0.012, -0.800) ( 0.10, 0.00, 20.76) 180: vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 3 ( 0.030, -0.079, -0.004) ( -0.460, -0.155, 0.812) ( 1.47, 0.60, 0.36) 180: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 180: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) 180: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) 180: torsion ( -4.285, 0.335, 9.829) ( -4.285, 0.335, 9.829) ( 0.00, 0.00, 0.00) 180: oop ( 3.601, 1.017, -6.100) ( 3.104, 0.933, -5.286) (13.80, 8.25, 13.34) 180: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) 180: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 180: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) 180: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) 180: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 180: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 180: 5 ( 0.011, 0.000, 0.007) ( 0.314, 0.017, -0.395) ( 0.34, 0.00, 0.28) 180: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) 180: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) 180: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) 180: torsion ( 2.685, -0.730, -3.574) ( 2.685, -0.730, -3.574) ( 0.00, 0.00, 0.00) 180: oop ( -2.057, -0.336, 2.792) ( -1.758, -0.320, 2.387) (14.55, 0.54, 14.48) 180: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) 180: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 180: 6 ( -0.032, 0.038, -0.003) ( 0.117, 0.131, -0.383) ( 0.49, 0.35, 0.12) 180: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 180: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 180: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) 182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) 182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) 182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) 182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) 182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) 182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) 182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) 182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) 182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) 182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) 182: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) 182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) 182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) 182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) 182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) 182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) 182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) 182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) 182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) 182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) 182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) 182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) 182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) 182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) 182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) 182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) 182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) 179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) 179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) 179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) 179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) 179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) 179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) 183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) 183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) 183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) 183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) 183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) 183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) 183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) 183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) 183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) 183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) 183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) 181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) 181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) 181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) 181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) 181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) 181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) 181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) 181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) 181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) 181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) 181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) 181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) 181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) 181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) 181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) 181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) 181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) 181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) 181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) 181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) 181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) 181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) 181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) 181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) 181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) 181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) 181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) 181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) 181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 180: torsion ( 0.960, 0.517, -5.145) ( 0.960, 0.517, -5.145) ( 0.00, 0.00, 0.00) 180: oop ( -1.271, -0.767, 3.004) ( -1.123, -0.679, 2.624) (11.64, 6.80, 12.66) 180: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) 180: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 180: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) 180: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 180: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 180: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 180: 8 ( -0.030, 0.041, -0.031) ( -0.521, 0.105, 0.787) ( 1.48, 0.26, 2.57) 180: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) 180: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) 180: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) 180: torsion ( -4.280, -0.668, 9.814) ( -4.280, -0.668, 9.814) ( 0.00, 0.00, 0.00) 180: oop ( 3.611, -0.800, -6.126) ( 3.114, -0.745, -5.311) (13.78, 4.38, 13.32) 180: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) 180: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 180: 9 ( 0.044, -0.007, 0.032) ( 0.346, -0.007, -0.371) ( 1.32, 0.00, 1.28) 180: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) 180: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) 180: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) 180: torsion ( 2.677, 0.863, -3.551) ( 2.677, 0.863, -3.551) ( 0.00, 0.00, 0.00) 180: oop ( -2.060, 0.232, 2.800) ( -1.761, 0.231, 2.396) (14.53, 0.03, 14.45) 180: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) 180: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 180: 10 ( -0.012, -0.017, -0.002) ( 0.139, -0.089, -0.384) ( 0.17, 0.12, 0.07) 180: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) 180: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) 180: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) 180: torsion ( 0.965, -0.356, -5.158) ( 0.965, -0.356, -5.158) ( 0.00, 0.00, 0.00) 180: oop ( -1.278, 0.666, 3.025) ( -1.130, 0.590, 2.642) (11.64, 5.06, 12.65) 180: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) 180: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) 180: ok 12 # gradients 180: ok 13 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : valwou.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) 182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) 182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) 182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) 182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) 182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) 182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) 182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) 182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) 182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) 182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) 182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) 182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) 182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) 182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) 182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) 182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) 182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) 182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) 182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) 182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) 182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) 182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) 182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) 182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) 182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) 182: ok 12 # gradients 182: ok 13 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : valwou.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) 179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) 179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) 179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) 179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) 179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) 183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) 183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) 183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) 183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) 183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) 183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) 183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) 183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) 183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 181: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 181: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) 181: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) 181: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) 181: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) 181: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) 181: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) 181: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) 181: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 181: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) 181: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) 181: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) 181: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) 181: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) 181: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 181: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) 181: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) 181: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) 181: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) 181: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) 181: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) 181: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) 181: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 181: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) 181: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) 181: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) 181: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) 181: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) 181: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) 181: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) 181: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 181: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) 181: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) 181: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) 181: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) 181: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) 181: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 180: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 180: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 180: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) 180: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) 180: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) 180: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) 180: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) 180: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) 180: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) 180: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) 180: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) 180: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 180: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) 180: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) 180: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) 180: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) 180: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) 180: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) 180: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) 180: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) 180: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) 180: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) 180: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) 180: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) 180: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) 180: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) 180: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) 180: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) 180: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) 180: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 180: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) 180: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 180: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 180: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) 182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) 182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) 182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) 182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) 182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) 182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) 182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) 182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) 182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) 182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) 182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) 182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) 182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) 182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) 182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) 182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) 182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) 182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) 182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) 182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) 182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) 182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) 182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) 182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) 182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) 182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) 182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) 182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) 179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) 179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 179: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) 179: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) 179: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 179: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 179: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) 179: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 179: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 179: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 179: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 179: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 179: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 179: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 179: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) 179: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 179: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 179: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 179: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 179: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 179: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 179: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) 179: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 179: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 179: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 179: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 179: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 179: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 179: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) 179: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 179: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 179: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 179: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 179: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 179: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 179: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) 179: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) 183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) 183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) 183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) 183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) 183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) 183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) 183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) 183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) 183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) 183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) 183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) 183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) 183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) 181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) 181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) 181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) 181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) 181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) 181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) 181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) 181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) 181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) 181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) 181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) 181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) 181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) 181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) 181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) 181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) 181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) 181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) 181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) 181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) 181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) 181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) 181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) 181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) 181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) 181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) 181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) 181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) 181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) 181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) 181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) 181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) 181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 180: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) 180: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 180: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) 180: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) 180: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) 180: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) 180: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 180: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) 180: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) 180: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) 180: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) 180: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) 180: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 180: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) 180: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) 180: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) 180: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) 180: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) 180: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) 180: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) 180: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) 180: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) 180: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) 180: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) 180: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) 180: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) 180: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) 180: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) 180: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 180: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 180: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) 182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) 182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) 182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) 182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) 182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) 182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) 182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) 182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) 182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) 182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) 182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) 182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) 182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) 182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) 182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) 182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) 182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) 182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) 182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) 182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) 182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) 182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) 182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) 182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) 182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 179: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) 179: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 179: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 179: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 179: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 179: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 179: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 179: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 179: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 179: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) 183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) 183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) 183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 181: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) 181: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) 181: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) 181: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) 181: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) 181: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) 181: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) 181: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 181: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) 181: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) 181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 181: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 18: 137 180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) 180: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) 180: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) 180: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) 180: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) 180: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) 180: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) 180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) 180: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) 180: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) 180: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) 180: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) 180: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) 180: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) 180: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) 180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) 180: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) 180: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) 180: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) 180: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) 180: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) 180: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) 180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) 182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) 182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) 182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) 182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) 182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) 182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) 182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) 182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) 182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) 182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) 182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) 182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) 182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) 182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) 182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) 182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) 182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) 182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) 182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) 182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) 182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) 182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) 180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) 180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) 180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) 180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) 180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) 180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) 180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) 180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) 180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) 180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) 180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) 180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) 180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) 180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) 180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) 180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) 180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) 180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) 182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) 182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) 182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) 182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) 182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) 182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) 182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) 182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) 182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) 182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) 182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) 182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) 182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) 182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) 182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) 182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) 182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) 182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) 182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) 181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) 181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) 180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) 180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) 180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) 180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) 180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) 180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) 180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) 180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) 180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) 180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) 180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) 180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) 180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) 180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) 182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) 182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) 182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) 182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) 182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) 182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) 182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) 182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) 182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) 182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) 182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) 182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) 182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) 182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) 182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) 179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 179: ok 14 # gradients 179: ok 15 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) 183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) 183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) 183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) 183: ok 14 # gradients 183: ok 15 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) 181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) 181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 181: ok 14 # gradients 181: ok 15 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) 180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) 180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) 180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) 180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) 180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) 180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) 180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) 180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) 180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 14 # gradients 180: ok 15 # energy 180: ---------------------------------------------------------------------------------------- 180: 180: VALIDATE GRADIENTS : vuwxug.xyz 180: 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) 182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) 182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) 182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) 182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) 182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) 182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) 182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) 182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) 182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 14 # gradients 182: ok 15 # energy 182: ---------------------------------------------------------------------------------------- 182: 182: VALIDATE GRADIENTS : vuwxug.xyz 182: 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- 179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) 179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) 179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) 179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) 179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) 179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) 183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) 183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) 183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) 183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) 183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) 183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) 183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) 183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) 183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) 183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) 181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) 181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) 181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) 181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) 181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) 181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) 181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) 181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) 181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) 181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) 181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) 181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) 181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) 181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) 181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) 181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) 181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) 181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) 181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) 181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) 181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) 181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) 181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) 181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) 181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) 181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) 181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) 181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) 181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) 181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) 181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) 180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) 180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) 180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) 180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) 180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) 180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) 180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) 180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) 180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) 180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) 180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) 180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) 180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) 180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) 180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) 180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) 180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) 180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) 180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) 180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) 180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) 180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) 180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) 180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) 180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) 180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) 180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) 180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) 180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) 180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) 180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) 180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) 180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) 180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) 180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) 180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) 182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) 182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) 182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) 182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) 182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) 182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) 182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) 182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) 182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) 182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) 182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) 182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) 182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) 182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) 182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) 182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) 182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) 182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) 182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) 182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) 182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) 182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) 182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) 182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) 182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) 182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) 182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) 182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) 182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) 182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) 182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) 182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) 182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) 182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) 182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) 182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) 179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) 179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) 179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) 179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) 179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) 183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) 183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) 183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) 183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) 183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) 183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) 183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) 183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) 183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) 183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) 183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) 180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) 180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) 180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) 180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) 180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) 180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) 180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) 180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) 180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) 180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) 180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) 180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) 180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) 180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) 180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) 180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) 180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) 180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) 180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) 180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) 180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) 180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) 180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) 180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) 180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) 180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) 180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) 180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) 180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) 180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) 180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) 180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) 180: ok 16 # gradients 220/229 Test #180: test_ffmmff94_2 .................. Passed 537.81 sec 182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) 182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) 182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) 182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) 182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) 182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) 182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) 182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) 182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) 182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) 182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) 182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) 182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) 182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) 182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) 182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) 182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) 182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) 182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) 182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) 182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) 182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) 182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) 182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) 182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) 182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) 182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) 182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) 182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) 182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) 182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) 182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) 182: ok 16 # gradients 221/229 Test #182: test_ffmmff94_4 .................. Passed 539.13 sec 181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) 181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) 181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) 181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) 181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) 181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) 181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) 181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) 181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) 181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) 181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) 181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) 181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) 181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) 181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) 181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) 181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) 181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) 181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) 181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) 181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) 181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) 181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) 181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) 181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) 181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) 181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) 181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) 181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) 181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) 181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) 181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) 181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) 181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) 181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) 179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) 179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) 179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) 179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) 179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) 179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) 183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) 183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) 183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) 183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) 183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) 183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) 183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) 183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) 183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) 183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) 181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) 181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) 181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) 181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) 181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) 181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) 181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) 181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) 181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) 181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) 181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) 181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) 181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) 181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) 181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) 181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) 181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) 181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) 181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) 181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) 181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) 181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) 181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) 181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) 181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) 181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) 181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) 181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) 181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) 181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) 181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) 181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) 181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) 179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) 179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) 179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) 179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) 179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) 179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) 179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) 179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) 179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) 179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) 179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) 179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) 179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) 179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) 179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) 179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) 179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) 179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) 179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) 179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) 179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) 183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) 183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) 183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) 183: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) 183: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) 183: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) 183: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) 183: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) 183: electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) 183: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) 183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) 183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) 183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) 183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) 183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) 183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) 183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) 183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) 183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) 183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) 183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) 183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) 183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) 181: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) 181: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 181: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) 181: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) 181: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) 181: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) 181: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) 181: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) 181: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) 181: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) 181: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) 181: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) 181: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) 181: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) 181: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) 181: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) 181: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) 181: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) 181: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) 181: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) 181: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) 181: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) 181: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) 183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) 183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) 183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) 183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 16 # gradients 183: ok 17 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) 179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) 179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) 179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 16 # gradients 179: ok 17 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) 181: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) 181: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) 181: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 16 # gradients 181: ok 17 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 179: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 179: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) 179: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) 179: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) 179: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) 179: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 179: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 179: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 179: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 179: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) 179: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 179: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 179: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 179: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) 179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 183: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 183: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) 183: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) 183: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) 183: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) 183: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 183: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 183: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 183: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 183: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) 183: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 183: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 183: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 183: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) 183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 181: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 181: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 181: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 181: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) 181: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) 181: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) 181: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) 181: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 181: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 181: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 181: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) 181: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 181: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) 181: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 179: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 179: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 179: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 179: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 179: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 179: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 179: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 179: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 179: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) 179: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 179: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 179: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 179: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 179: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) 179: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 179: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 179: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 179: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) 179: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 179: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 179: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 183: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 183: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 183: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 183: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 183: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 183: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 183: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 183: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 183: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) 183: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 183: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 183: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 183: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 183: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) 183: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 183: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 183: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 183: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) 183: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 183: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 183: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 181: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 181: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) 181: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) 181: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) 181: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) 181: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) 181: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) 181: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 181: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 181: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) 181: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 181: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 181: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) 181: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 181: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 181: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 179: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 179: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 179: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 179: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 179: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 179: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 179: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 179: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 179: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) 179: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 179: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 179: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 179: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 179: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 179: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) 179: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 179: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) 179: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) 179: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 179: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 179: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 179: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 183: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 183: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 183: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 183: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 183: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 183: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 183: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 183: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) 183: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 183: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 183: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 183: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 183: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 183: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) 183: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 183: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) 183: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) 183: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 183: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 183: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 183: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 181: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 181: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 181: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 181: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 181: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 181: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) 181: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 181: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 181: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 181: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 181: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 181: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) 181: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 181: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) 181: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) 181: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 181: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) 179: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 179: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 179: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 179: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) 179: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 179: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) 179: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 179: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 179: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) 179: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 179: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 179: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 179: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 179: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 179: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) 179: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 179: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 179: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 179: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 183: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) 183: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 183: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 183: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 183: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) 183: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 183: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) 183: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 183: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 183: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) 183: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 183: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 183: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 183: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 183: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 183: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) 183: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 183: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 183: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 183: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 181: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) 181: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) 181: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) 181: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 181: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) 181: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) 181: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) 181: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) 181: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) 181: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 181: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 181: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) 181: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 181: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 181: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 181: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 179: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 179: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 179: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) 179: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 179: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) 179: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 179: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) 179: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 179: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 179: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 179: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 179: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 179: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 179: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 179: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) 179: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 179: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) 179: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) 183: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 183: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 183: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) 183: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 183: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 183: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) 183: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 183: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) 183: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 183: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 183: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 183: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 183: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 183: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 183: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 183: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) 183: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 183: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) 183: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) 181: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 181: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 181: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) 181: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) 181: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) 181: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 181: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) 181: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) 181: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 181: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 181: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 181: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 181: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) 181: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 181: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) 181: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) 179: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 179: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 179: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) 179: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 179: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 179: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 179: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 179: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 179: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) 179: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) 179: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 179: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) 179: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 179: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) 179: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 179: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) 183: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 183: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 183: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) 183: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 183: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 183: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 183: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 183: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 183: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) 183: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) 183: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 183: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 183: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) 183: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 183: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) 183: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 183: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 183: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) 181: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) 181: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) 181: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) 181: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) 181: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 181: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 181: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 181: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 181: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) 181: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) 181: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) 181: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) 181: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 181: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) 181: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 181: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 179: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 179: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 179: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 179: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 179: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 179: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 179: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 179: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 179: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 179: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) 179: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 179: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 179: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 179: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 179: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 179: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 179: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 179: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 179: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 179: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 179: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 183: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 183: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 183: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 183: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 183: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 183: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 183: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 183: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 183: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 183: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) 183: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 183: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 183: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 183: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 183: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 183: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 183: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 183: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 183: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 183: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 183: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 181: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 181: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 181: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 181: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) 181: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) 181: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) 181: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) 181: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) 181: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) 181: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) 181: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) 181: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) 181: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) 181: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) 181: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) 181: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) 181: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) 181: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) 181: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) 181: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) 181: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) 179: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 179: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 179: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) 179: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 179: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) 179: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) 179: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) 179: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) 179: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) 179: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) 179: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) 179: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) 179: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) 179: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 179: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) 179: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) 179: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) 179: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) 179: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 179: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 179: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) 179: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 179: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 183: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) 183: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 183: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 183: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) 183: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 183: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) 183: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) 183: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) 183: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) 183: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) 183: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) 183: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) 183: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) 183: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) 183: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 183: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) 183: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) 183: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) 183: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) 183: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 183: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 183: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 183: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) 183: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 183: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 183: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 181: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) 181: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 181: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) 181: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) 181: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 181: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) 181: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) 181: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) 181: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) 181: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) 181: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) 181: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) 181: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) 181: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) 181: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) 181: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) 181: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) 181: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 181: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) 181: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) 181: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) 179: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 179: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 179: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) 179: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 179: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) 179: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) 179: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 179: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 179: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 179: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 179: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) 179: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) 179: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 179: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 179: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 179: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) 179: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 179: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) 179: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) 179: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) 179: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) 179: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 183: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) 183: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 183: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 183: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 183: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) 183: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 183: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) 183: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) 183: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 183: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 183: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 183: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 183: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) 183: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) 183: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 183: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 183: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 183: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) 183: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 183: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) 183: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) 183: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) 183: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) 183: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 181: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) 181: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 181: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) 181: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) 181: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) 181: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) 181: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) 181: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) 181: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) 181: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) 181: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) 181: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) 181: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) 181: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) 181: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 181: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) 181: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) 181: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) 181: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) 181: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 179: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 179: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) 179: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 179: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) 179: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) 179: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) 179: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) 179: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) 179: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) 179: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) 179: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) 179: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) 179: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) 179: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) 179: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) 179: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) 179: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 179: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) 179: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) 179: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) 179: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) 179: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 179: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) 179: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) 179: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 183: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 183: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 183: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 183: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) 183: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 183: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) 183: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) 183: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) 183: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) 183: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) 183: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) 183: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) 183: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) 183: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) 183: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) 183: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) 183: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) 183: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) 183: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 183: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) 183: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) 183: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) 183: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) 183: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 183: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) 183: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) 183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 181: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) 181: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) 181: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) 181: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) 181: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) 181: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) 181: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) 181: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) 181: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) 181: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) 181: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) 181: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) 181: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) 181: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) 181: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) 181: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) 181: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 181: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) 181: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) 181: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) 181: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) 181: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) 181: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) 179: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 179: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) 179: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) 179: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) 179: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) 179: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) 179: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) 179: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) 179: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) 179: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) 179: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) 179: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) 179: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) 179: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) 179: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) 179: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) 179: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) 179: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) 179: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 18 # gradients 179: ok 19 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) 183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) 183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) 183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) 183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) 183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) 183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) 183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) 183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) 183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) 183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) 183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) 183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) 183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) 183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) 183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) 183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) 183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) 183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 18 # gradients 183: ok 19 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) 181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) 181: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) 181: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) 181: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) 181: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) 181: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) 181: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) 181: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) 181: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) 181: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) 181: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) 181: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) 181: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) 181: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) 181: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) 181: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) 181: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 18 # gradients 181: ok 19 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) 179: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) 179: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) 179: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) 179: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) 179: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) 179: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) 179: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 179: 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) 179: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) 179: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) 179: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) 179: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) 179: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) 179: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) 179: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 179: 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) 179: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) 179: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) 179: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) 179: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) 179: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) 179: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) 179: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 179: 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) 179: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) 179: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) 179: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) 179: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) 179: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) 179: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) 179: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 179: 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) 179: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) 179: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) 179: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) 179: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) 179: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 179: 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) 179: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) 179: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) 179: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) 183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) 183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) 183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) 183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) 183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) 183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) 183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) 183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) 183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) 183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) 183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) 183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) 183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) 183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) 183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) 183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) 183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) 183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) 183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) 183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) 183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) 183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) 183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) 183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) 183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) 183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) 183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) 183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) 183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) 183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) 183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) 183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) 183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) 183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) 183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) 183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) 183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) 183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) 183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) 183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) 183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) 183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) 181: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) 181: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) 181: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) 181: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) 181: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) 181: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) 181: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) 181: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 181: 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) 181: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) 181: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) 181: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) 181: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) 181: oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) 181: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) 181: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 181: 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) 181: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) 181: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) 181: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) 181: torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) 181: oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) 181: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) 181: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 181: 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) 181: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) 181: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) 181: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) 181: torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) 181: oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) 181: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) 181: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 181: 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) 181: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) 181: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) 181: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) 181: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) 181: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 181: 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) 181: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) 181: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) 181: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) 179: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) 179: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) 179: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) 179: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 179: 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) 179: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) 179: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) 179: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) 179: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) 179: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) 179: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) 179: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 179: 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) 179: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) 179: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) 179: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) 179: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) 179: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 179: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) 179: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) 179: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) 179: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) 179: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) 179: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) 179: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) 179: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 179: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) 179: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) 179: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) 179: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) 179: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) 179: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) 179: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) 179: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 179: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) 179: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) 179: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) 179: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) 179: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) 179: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) 179: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 179: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) 183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) 183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) 183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) 183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) 183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) 183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) 183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) 183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) 183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) 183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) 183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) 183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) 183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) 183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) 183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) 183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) 183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) 183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) 183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) 183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) 183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) 183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) 183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) 183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) 183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) 183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) 183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) 183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) 183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) 183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) 183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) 183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) 183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) 183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) 183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) 183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) 183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) 183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) 183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) 183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) 183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) 183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) 181: torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) 181: oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) 181: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) 181: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 181: 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) 181: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) 181: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) 181: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) 181: torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) 181: oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) 181: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) 181: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 181: 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) 181: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) 181: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) 181: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) 181: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) 181: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 181: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) 181: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) 181: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) 181: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) 181: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) 181: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) 181: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) 181: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 181: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) 181: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) 181: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) 181: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) 181: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) 181: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) 181: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) 181: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 181: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) 181: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) 181: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) 181: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) 181: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) 181: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) 181: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 181: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) 179: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) 179: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) 179: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) 179: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) 179: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) 179: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 179: 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) 179: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) 179: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) 179: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) 179: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) 179: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) 179: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) 179: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) 179: 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) 179: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) 179: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) 179: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) 179: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) 179: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) 179: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) 179: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) 179: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) 179: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) 179: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) 179: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) 179: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) 179: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) 179: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) 179: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) 179: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) 179: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) 179: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) 179: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) 179: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) 183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) 183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) 183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) 183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) 183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) 183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) 183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) 183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) 183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) 183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) 183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) 183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) 183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) 183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) 183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) 183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) 183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) 183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) 183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) 183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) 183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) 183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) 183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) 183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) 183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) 183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) 183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) 183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) 183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) 183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) 183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) 183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) 183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) 183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) 181: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) 181: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) 181: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) 181: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) 181: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) 181: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 181: 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) 181: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) 181: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) 181: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) 181: torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) 181: oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) 181: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) 181: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) 181: 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) 181: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) 181: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) 181: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) 181: torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) 181: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) 181: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) 181: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) 181: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) 181: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) 181: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) 181: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) 181: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) 181: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) 181: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) 181: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) 181: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) 181: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) 181: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) 181: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) 181: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) 179: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) 179: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) 179: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) 179: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) 179: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) 179: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) 179: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) 179: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) 179: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) 179: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) 179: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) 179: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) 179: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) 179: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) 179: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) 179: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) 179: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) 179: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) 179: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) 183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) 183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) 183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) 183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) 183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) 183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) 183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) 183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) 183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) 183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) 183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) 183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) 183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) 183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) 183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) 183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) 183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) 183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) 183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) 183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) 179: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) 179: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) 179: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) 179: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) 179: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) 179: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 20 # gradients 179: ok 21 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) 181: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) 181: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) 181: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) 181: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) 181: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) 181: torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) 181: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) 181: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) 181: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) 181: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) 181: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) 181: torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) 181: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) 181: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) 181: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) 181: torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) 181: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) 183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) 183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) 183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) 183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) 183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) 183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 20 # gradients 183: ok 21 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) 181: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) 181: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) 181: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) 181: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) 181: torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 20 # gradients 181: ok 21 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) 179: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) 179: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) 179: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) 179: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) 179: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 179: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) 179: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) 179: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) 179: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) 179: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) 179: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) 179: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) 179: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) 179: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) 179: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) 179: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) 179: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) 179: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) 179: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) 179: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 179: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) 179: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) 179: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) 179: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) 179: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) 179: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) 179: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) 179: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 179: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) 179: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) 179: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) 179: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) 183: 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) 183: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) 183: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) 183: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) 183: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) 183: electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) 183: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) 183: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) 183: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) 183: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) 183: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) 183: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) 183: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) 183: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) 183: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) 183: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) 183: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) 183: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) 183: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) 183: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) 183: electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) 183: 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) 183: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) 183: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) 183: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) 183: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) 183: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) 183: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) 183: electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) 183: 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) 183: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) 183: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) 183: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) 181: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) 181: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) 181: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) 181: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) 181: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) 181: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 181: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) 181: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) 181: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) 181: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) 181: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) 181: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) 181: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) 181: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) 181: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) 181: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) 181: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) 181: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) 181: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) 181: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) 181: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 181: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) 181: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) 181: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) 181: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) 181: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) 181: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) 181: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) 181: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 181: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) 181: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) 181: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) 181: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) 179: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) 179: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) 179: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) 179: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 179: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) 179: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) 179: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) 179: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) 179: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) 179: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) 179: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) 179: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 179: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) 179: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) 179: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) 179: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) 179: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) 179: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) 179: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) 179: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) 179: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) 179: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) 179: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) 179: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) 179: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) 179: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) 179: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) 179: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) 179: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) 183: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) 183: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) 183: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) 183: electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) 183: 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) 183: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) 183: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) 183: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) 183: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) 183: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) 183: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) 183: electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) 183: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) 183: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) 183: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) 183: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) 183: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) 183: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) 183: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) 183: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) 183: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) 183: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) 183: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) 183: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) 183: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) 183: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) 183: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) 183: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) 183: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) 181: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) 181: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) 181: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) 181: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 181: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) 181: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) 181: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) 181: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) 181: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) 181: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) 181: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) 181: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 181: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) 181: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) 181: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) 181: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) 181: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) 181: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) 181: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) 181: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) 181: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) 181: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) 181: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) 181: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) 181: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) 181: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) 181: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) 181: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) 181: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) 179: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) 179: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) 179: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) 179: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) 179: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) 179: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) 179: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) 179: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) 179: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) 179: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) 179: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) 179: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) 179: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) 179: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) 179: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) 179: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) 179: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) 179: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) 179: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) 179: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) 179: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) 179: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) 179: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) 179: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18: 135 183: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) 183: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) 183: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) 183: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) 183: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) 183: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) 183: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) 183: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) 183: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) 183: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) 183: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) 183: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) 183: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) 183: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) 183: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) 183: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) 183: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) 183: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) 183: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) 183: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) 183: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) 183: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) 183: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) 183: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17: /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 181: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) 181: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) 181: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) 181: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) 181: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) 181: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) 181: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) 181: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) 181: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) 181: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) 181: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) 181: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) 181: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) 181: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) 181: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) 181: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) 181: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) 181: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) 181: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) 181: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) 181: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) 181: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) 181: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) 181: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) 179: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) 179: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) 179: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) 179: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) 179: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) 179: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) 179: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) 179: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) 179: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) 179: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) 179: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) 179: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) 179: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) 179: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) 179: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) 179: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) 179: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) 179: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) 179: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) 179: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) 179: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) 183: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) 183: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) 183: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) 183: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) 183: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) 183: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) 183: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) 183: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) 183: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) 183: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) 183: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) 183: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) 183: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) 183: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) 183: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) 183: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) 183: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) 183: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) 183: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) 183: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) 183: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) 183: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) 181: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) 181: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) 181: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) 181: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) 181: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) 181: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) 181: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) 181: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) 181: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) 181: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) 181: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) 181: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) 181: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) 181: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) 181: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) 181: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) 181: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) 181: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) 181: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) 181: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) 181: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) 181: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) 179: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) 179: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) 179: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) 179: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) 179: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) 179: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) 179: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) 179: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) 179: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) 179: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) 179: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) 179: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) 179: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) 179: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) 179: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) 179: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) 179: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) 179: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 179: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) 179: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) 179: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) 179: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) 179: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) 179: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) 179: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) 179: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) 179: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) 183: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) 183: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) 183: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) 183: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) 183: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) 183: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) 183: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) 183: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) 183: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) 183: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) 183: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) 183: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) 183: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) 183: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) 183: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) 183: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) 183: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) 183: electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) 183: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) 183: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) 183: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) 183: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) 183: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) 183: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) 183: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) 183: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) 183: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) 181: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) 181: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) 181: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) 181: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) 181: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) 181: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) 181: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) 181: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) 181: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) 181: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) 181: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) 181: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) 181: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) 181: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) 181: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) 181: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) 181: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) 181: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 181: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) 181: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) 181: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) 181: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) 181: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) 181: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) 181: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) 181: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) 181: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) 179: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 179: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) 179: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) 179: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) 179: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) 179: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) 179: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) 179: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) 179: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) 179: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) 179: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) 179: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) 179: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) 179: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) 179: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) 179: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) 179: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) 179: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) 179: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) 179: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) 179: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) 179: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) 179: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) 179: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) 183: electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) 183: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) 183: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) 183: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) 183: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) 183: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) 183: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) 183: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) 183: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) 183: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) 183: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) 183: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) 183: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) 183: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) 183: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) 183: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) 183: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) 183: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) 183: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) 183: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) 183: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) 183: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) 183: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) 183: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) 181: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 181: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) 181: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) 181: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) 181: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) 181: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) 181: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) 181: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) 181: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) 181: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) 181: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) 181: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) 181: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) 181: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) 181: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) 181: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) 181: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) 181: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) 181: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) 181: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) 181: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) 181: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) 181: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) 181: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) 179: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) 179: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) 179: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) 179: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) 179: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) 179: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) 179: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) 179: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) 179: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) 179: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) 179: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) 179: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) 179: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) 179: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) 179: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) 179: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) 179: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) 179: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) 179: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) 179: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) 179: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) 179: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) 179: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 183: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) 183: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) 183: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) 183: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) 183: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) 183: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) 183: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) 183: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) 183: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) 183: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) 183: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) 183: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) 183: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) 183: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) 183: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) 183: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) 183: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) 183: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) 183: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) 183: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) 183: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) 183: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) 183: electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) 181: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) 181: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) 181: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) 181: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) 181: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) 181: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) 181: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) 181: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) 181: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) 181: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) 181: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) 181: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) 181: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) 181: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) 181: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) 181: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) 181: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) 181: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) 181: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) 181: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) 181: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) 181: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) 181: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 179: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) 179: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) 179: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) 179: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) 179: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) 179: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) 179: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) 179: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) 179: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) 179: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) 179: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) 179: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) 179: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) 179: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) 179: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) 179: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) 179: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) 179: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) 179: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) 179: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) 179: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) 179: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) 183: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) 183: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) 183: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) 183: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) 183: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) 183: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) 183: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) 183: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) 183: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) 183: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) 183: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) 183: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) 183: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) 183: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) 183: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) 183: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) 183: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) 183: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) 183: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) 183: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) 183: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) 183: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) 181: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) 181: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) 181: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) 181: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) 181: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) 181: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) 181: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) 181: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) 181: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) 181: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) 181: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) 181: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) 181: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) 181: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) 181: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) 181: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) 181: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) 181: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) 181: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) 181: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) 181: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) 181: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) 179: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) 179: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) 179: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) 179: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) 179: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) 179: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) 179: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) 179: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) 179: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) 179: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) 179: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) 179: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) 179: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) 179: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) 179: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) 179: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) 179: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) 179: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) 179: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) 179: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) 179: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) 183: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) 183: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) 183: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) 183: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) 183: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) 183: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) 183: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) 183: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) 183: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) 183: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) 183: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) 183: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) 183: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) 183: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) 183: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) 183: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) 183: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) 183: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) 183: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) 183: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) 183: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) 181: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) 181: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) 181: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) 181: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) 181: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) 181: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) 181: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) 181: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) 181: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) 181: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) 181: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) 181: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) 181: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) 181: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) 181: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) 181: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) 181: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) 181: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) 181: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) 181: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) 181: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) 179: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) 179: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) 179: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) 179: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) 179: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) 179: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) 179: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) 179: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) 179: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) 179: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) 179: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) 179: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) 179: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) 179: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) 179: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) 179: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) 179: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) 179: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) 179: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) 179: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) 183: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) 183: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) 183: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) 183: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) 183: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) 183: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) 183: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) 183: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) 183: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) 183: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) 183: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) 183: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) 183: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) 183: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) 183: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) 183: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) 183: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) 183: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) 183: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) 183: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) 181: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) 181: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) 181: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) 181: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) 181: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) 181: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) 181: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) 181: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) 181: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) 181: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) 181: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) 181: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) 181: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) 181: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) 181: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) 181: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) 181: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) 181: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) 181: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) 181: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) 179: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) 179: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) 179: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) 179: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) 179: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) 179: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) 179: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) 179: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) 179: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) 179: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) 179: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) 179: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) 179: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) 179: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) 179: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) 179: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) 179: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) 179: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) 179: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) 179: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) 179: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) 179: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) 183: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) 183: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) 183: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) 183: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) 183: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) 183: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) 183: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) 183: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) 183: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) 183: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) 183: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) 183: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) 183: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) 183: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) 183: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) 183: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) 183: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) 183: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) 183: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) 183: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) 183: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) 183: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) 181: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) 181: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) 181: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) 181: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) 181: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) 181: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) 181: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) 181: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) 181: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) 181: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) 181: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) 181: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) 181: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) 181: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) 181: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) 181: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) 181: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) 181: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) 181: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) 181: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) 181: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) 181: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) 179: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) 179: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) 179: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) 179: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) 179: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) 179: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) 179: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) 179: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) 179: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) 179: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) 179: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) 179: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) 179: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) 179: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) 179: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) 179: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) 179: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) 179: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) 179: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) 179: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) 179: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) 179: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) 183: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) 183: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) 183: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) 183: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) 183: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) 183: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) 183: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) 183: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) 183: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) 183: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) 183: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) 183: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) 183: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) 183: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) 183: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) 183: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) 183: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) 183: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) 183: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) 183: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) 183: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) 181: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) 181: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) 181: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) 181: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) 181: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) 181: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) 181: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) 181: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) 181: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) 181: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) 181: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) 181: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) 181: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) 181: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) 181: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) 181: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) 181: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) 181: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) 181: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) 181: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) 181: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) 179: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) 179: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) 179: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) 179: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) 179: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) 179: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) 179: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) 179: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) 179: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) 179: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) 179: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) 179: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) 179: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) 179: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) 179: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) 179: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) 179: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) 179: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) 179: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) 179: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) 179: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) 179: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) 179: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) 179: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) 179: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) 179: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) 179: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) 179: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) 179: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) 179: ok 22 # gradients 179: ok 23 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) 183: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) 183: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) 183: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) 183: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) 183: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) 183: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) 183: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) 183: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) 183: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) 183: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) 183: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) 183: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) 183: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) 183: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) 183: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) 183: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) 183: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) 183: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) 183: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) 183: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) 183: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) 183: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) 183: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) 183: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25) 183: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) 183: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) 183: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) 183: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) 183: electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00) 183: ok 22 # gradients 183: ok 23 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) 181: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) 181: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) 181: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) 181: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) 181: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) 181: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) 181: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) 181: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) 181: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) 181: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) 181: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) 181: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) 181: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) 181: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) 181: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) 181: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) 181: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) 181: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) 181: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) 181: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) 181: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) 181: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) 181: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) 181: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) 181: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) 181: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) 181: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) 181: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) 181: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) 181: ok 22 # gradients 181: ok 23 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) 179: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) 179: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) 179: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) 179: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) 179: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) 179: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) 179: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) 179: 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14) 179: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) 179: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) 179: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) 179: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) 179: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) 179: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) 179: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 179: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) 179: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) 179: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) 179: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) 179: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) 179: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) 179: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) 179: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) 179: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) 179: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) 179: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) 179: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) 179: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) 179: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) 179: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) 179: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) 179: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) 179: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) 179: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) 179: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) 179: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) 179: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) 179: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) 179: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) 179: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) 179: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) 179: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) 179: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) 183: 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) 183: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) 183: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) 183: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) 183: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) 183: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) 183: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) 183: electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) 183: 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) 183: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) 183: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) 183: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) 183: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) 183: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) 183: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) 183: electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) 183: 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) 183: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) 183: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) 183: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) 183: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) 183: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) 183: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) 183: electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) 183: 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) 183: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) 183: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) 183: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) 183: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) 183: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) 183: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) 183: electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) 183: 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) 183: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) 183: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) 183: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) 183: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) 183: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) 183: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) 183: electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) 183: 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) 183: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) 183: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) 183: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) 181: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) 181: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) 181: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) 181: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) 181: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) 181: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) 181: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) 181: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) 181: 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) 181: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) 181: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) 181: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) 181: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) 181: oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) 181: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) 181: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 181: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) 181: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) 181: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) 181: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) 181: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) 181: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) 181: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) 181: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) 181: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) 181: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) 181: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) 181: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) 181: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) 181: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) 181: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) 181: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) 181: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) 181: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) 181: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) 181: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) 181: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) 181: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) 181: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) 181: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) 181: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) 181: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) 181: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) 181: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) 179: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) 179: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) 179: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) 179: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) 179: 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01) 179: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) 179: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) 179: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) 179: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) 179: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) 179: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) 179: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) 179: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) 179: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) 179: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) 179: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) 179: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) 179: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) 179: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) 179: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) 179: 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94) 179: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) 179: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) 179: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) 179: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) 179: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) 179: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) 179: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) 179: 10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05) 179: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) 179: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) 179: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) 179: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) 179: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) 179: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) 179: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) 179: 11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61) 179: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) 179: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) 179: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) 179: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) 179: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) 179: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) 179: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 179: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) 183: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) 183: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) 183: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) 183: electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) 183: 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) 183: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) 183: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) 183: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) 183: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) 183: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) 183: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) 183: electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) 183: 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) 183: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) 183: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) 183: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) 183: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) 183: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) 183: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) 183: electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) 183: 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) 183: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) 183: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) 183: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) 183: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) 183: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) 183: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) 183: electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) 183: 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) 183: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) 183: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) 183: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) 183: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) 183: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) 183: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) 183: electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) 183: 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) 183: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) 183: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) 183: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) 183: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) 183: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) 183: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) 183: electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) 183: 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) 181: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) 181: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) 181: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) 181: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) 181: 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89) 181: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) 181: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) 181: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) 181: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) 181: oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45) 181: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) 181: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) 181: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) 181: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) 181: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) 181: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) 181: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) 181: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) 181: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) 181: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) 181: 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19) 181: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) 181: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) 181: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) 181: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) 181: oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) 181: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) 181: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) 181: 10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44) 181: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) 181: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) 181: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) 181: torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04) 181: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) 181: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) 181: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) 181: 11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17) 181: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) 181: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) 181: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) 181: torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) 181: oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) 181: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) 181: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 181: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) 179: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) 179: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) 179: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) 179: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) 179: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) 179: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) 179: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) 179: 13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45) 179: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) 179: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) 179: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) 179: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) 179: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) 179: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) 179: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) 179: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) 179: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) 179: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) 179: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) 179: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) 179: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) 179: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) 179: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) 179: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) 179: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) 179: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) 179: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) 179: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) 179: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) 179: 16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96) 179: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) 179: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) 179: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) 179: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) 179: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) 179: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) 179: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) 179: 17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25) 179: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) 179: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) 179: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) 179: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) 179: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) 183: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) 183: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) 183: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) 183: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) 183: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) 183: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) 183: electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) 183: 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) 183: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) 183: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) 183: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) 183: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) 183: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) 183: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) 183: electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) 183: 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) 183: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) 183: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) 183: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) 183: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) 183: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) 183: electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) 183: 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) 183: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) 183: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) 183: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) 183: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) 183: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) 183: electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) 183: 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) 183: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) 183: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) 183: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) 183: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) 183: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) 183: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) 183: electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) 183: 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) 183: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) 183: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) 183: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) 183: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) 183: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) 181: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) 181: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) 181: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) 181: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) 181: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) 181: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) 181: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) 181: 13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33) 181: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) 181: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) 181: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) 181: torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06) 181: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) 181: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) 181: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) 181: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) 181: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) 181: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) 181: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) 181: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) 181: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) 181: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) 181: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) 181: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) 181: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) 181: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) 181: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) 181: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) 181: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) 181: 16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40) 181: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) 181: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) 181: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) 181: torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) 181: oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) 181: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) 181: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) 181: 17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53) 181: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) 181: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) 181: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) 181: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) 181: oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) 179: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) 179: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 179: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) 179: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) 179: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) 179: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) 179: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) 179: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) 179: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) 179: 19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42) 179: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) 179: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) 179: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) 179: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) 179: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) 179: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) 179: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) 179: 20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95) 179: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) 179: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) 179: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) 179: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) 179: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) 179: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) 179: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) 179: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) 179: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) 179: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) 179: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) 179: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) 179: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) 179: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) 179: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) 179: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) 179: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) 183: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) 183: electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) 183: 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) 183: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) 183: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) 183: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) 183: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) 183: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) 183: electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) 183: 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) 183: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) 183: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) 183: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) 183: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) 183: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) 183: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) 183: electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) 183: 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) 183: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) 183: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) 183: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) 183: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) 183: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) 183: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) 183: electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) 183: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) 183: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) 183: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) 183: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) 183: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) 183: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) 183: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) 183: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) 183: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) 183: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) 179: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) 179: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) 179: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) 179: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) 179: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) 179: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) 179: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) 179: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) 179: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) 179: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) 179: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) 179: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) 179: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) 179: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) 179: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) 179: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) 179: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) 179: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) 179: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) 179: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) 179: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) 179: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) 179: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) 179: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) 179: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) 179: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) 179: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) 179: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) 179: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) 181: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) 181: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 181: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) 181: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) 181: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) 181: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) 181: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) 181: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) 181: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) 181: 19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38) 181: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) 181: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) 181: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) 181: torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) 181: oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) 181: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) 181: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) 181: 20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28) 181: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) 181: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) 181: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) 181: torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) 181: oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) 181: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) 181: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) 181: 21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01) 181: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) 181: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) 181: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) 181: torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) 181: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) 181: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) 181: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) 181: torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) 181: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) 183: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) 183: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) 183: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) 183: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) 183: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) 183: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) 183: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) 183: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) 183: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) 183: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) 183: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) 183: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) 183: electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) 183: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) 183: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) 183: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) 183: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) 183: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) 183: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) 183: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) 183: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) 183: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) 183: electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) 183: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) 183: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) 183: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) 183: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) 183: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) 179: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) 179: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) 179: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) 179: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) 179: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) 179: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) 179: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) 179: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) 179: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) 179: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) 179: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) 179: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) 179: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) 179: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) 179: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) 179: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) 179: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) 179: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) 179: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) 179: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) 179: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) 179: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) 179: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) 179: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) 179: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) 179: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) 179: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) 181: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) 181: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) 181: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) 181: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) 181: 24 ( 0.041, 0.038, -0.066) ( 0.041, 0.040, -0.065) ( 0.00, 0.01, 0.01) 181: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) 181: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) 181: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) 181: torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) 181: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) 181: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) 181: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) 181: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) 181: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) 181: 26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) 181: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) 181: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) 181: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) 181: torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) 181: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) 181: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) 181: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) 181: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) 181: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) 181: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) 181: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) 181: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) 181: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) 183: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) 183: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) 183: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) 183: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) 183: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) 183: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) 183: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) 183: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) 183: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) 183: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) 183: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) 183: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) 183: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) 183: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) 183: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) 183: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) 183: electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) 183: 33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) 183: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) 183: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) 183: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) 183: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) 183: electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) 183: 34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) 183: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) 183: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) 183: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) 179: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) 179: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) 179: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) 179: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) 179: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) 179: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) 179: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) 179: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) 179: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) 179: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) 179: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) 179: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) 179: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) 179: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) 179: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) 179: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) 179: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) 179: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) 179: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) 179: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) 179: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) 179: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) 179: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) 179: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) 179: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) 179: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) 179: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) 179: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) 179: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) 179: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) 179: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) 179: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) 179: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) 181: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) 181: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) 181: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) 181: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) 181: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) 181: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) 181: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) 181: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) 181: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) 181: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) 181: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) 181: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) 181: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) 181: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) 181: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) 181: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) 181: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) 181: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) 181: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) 181: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) 181: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) 181: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) 181: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) 181: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) 181: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) 179: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) 179: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) 179: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) 179: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) 179: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) 179: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) 179: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) 179: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) 179: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) 179: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) 179: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) 179: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) 179: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) 179: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) 179: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) 179: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) 179: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) 179: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) 179: ok 24 # gradients 179: ok 25 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) 183: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) 183: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) 183: electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) 183: 35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) 183: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) 183: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) 183: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) 183: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) 183: electro ( 2.552, -2.816, 0.559) ( 2.552, -2.816, 0.559) ( 0.00, 0.00, 0.00) 183: 36 ( -0.111, 1.138, 0.003) ( -0.104, 1.142, 0.008) ( 0.07, 0.35, 0.00) 183: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) 183: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) 183: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) 183: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) 183: electro ( 0.045, -0.389, -0.005) ( 0.045, -0.389, -0.005) ( 0.00, 0.00, 0.00) 183: 37 ( -0.129, 0.971, 0.072) ( -0.124, 0.976, 0.078) ( 0.06, 0.47, 0.05) 183: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) 183: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) 183: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) 183: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) 183: electro ( 0.053, -0.310, -0.040) ( 0.053, -0.310, -0.040) ( 0.00, 0.00, 0.00) 183: 38 ( 0.456, -0.099, 0.104) ( 0.457, -0.097, 0.106) ( 0.05, 0.01, 0.02) 183: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) 183: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) 183: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) 183: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) 183: electro ( -0.156, 0.039, -0.036) ( -0.156, 0.039, -0.036) ( 0.00, 0.00, 0.00) 183: 39 ( 0.251, 0.090, -0.113) ( 0.254, 0.090, -0.111) ( 0.05, 0.01, 0.02) 183: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) 183: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) 183: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) 183: electro ( -0.085, -0.032, 0.042) ( -0.085, -0.032, 0.042) ( 0.00, 0.00, 0.00) 181: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) 181: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) 181: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) 181: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) 181: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) 181: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) 181: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) 181: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) 181: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) 181: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) 181: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) 181: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) 181: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) 181: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) 181: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) 181: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) 181: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) 181: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) 181: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) 181: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) 181: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) 181: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) 181: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) 181: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) 181: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) 181: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) 181: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) 181: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) 181: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) 181: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) 181: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) 181: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) 181: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 183: 40 ( -0.318, -0.258, -0.145) ( -0.317, -0.256, -0.144) ( 0.04, 0.05, 0.02) 183: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) 183: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) 183: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) 183: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) 183: electro ( 0.096, 0.073, 0.060) ( 0.096, 0.073, 0.060) ( 0.00, 0.00, 0.00) 183: 41 ( -0.173, 0.248, -0.228) ( -0.172, 0.248, -0.225) ( 0.01, 0.01, 0.08) 183: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) 183: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) 183: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) 183: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) 183: electro ( 0.059, -0.086, 0.083) ( 0.059, -0.086, 0.083) ( 0.00, 0.00, 0.00) 183: 42 ( -0.367, 0.133, 0.950) ( -0.366, 0.134, 0.953) ( 0.02, 0.01, 0.31) 183: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) 183: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) 183: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) 183: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) 183: electro ( 0.127, -0.042, -0.330) ( 0.127, -0.042, -0.330) ( 0.00, 0.00, 0.00) 183: ok 24 # gradients 183: ok 25 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 179: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) 179: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) 179: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) 179: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) 179: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) 179: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) 179: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) 179: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 179: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) 179: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) 179: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) 179: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) 179: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) 179: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) 179: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) 179: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 179: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) 179: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) 179: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) 179: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) 179: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) 179: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) 179: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) 179: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 179: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) 179: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) 179: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) 179: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) 179: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) 179: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) 179: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) 179: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 179: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) 179: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) 179: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) 179: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) 179: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) 179: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) 179: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) 179: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 179: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) 179: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) 179: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) 179: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) 181: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) 181: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) 181: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) 181: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) 181: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) 181: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) 181: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) 181: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) 181: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) 181: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) 181: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) 181: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) 181: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) 181: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) 181: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) 181: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) 181: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) 181: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) 181: ok 24 # gradients 181: ok 25 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 183: 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) 183: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) 183: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) 183: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) 183: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) 183: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) 183: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) 183: electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) 183: 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) 183: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) 183: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) 183: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) 183: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) 183: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) 183: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) 183: electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) 183: 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) 183: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) 183: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) 183: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) 183: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) 183: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) 183: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) 183: electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) 183: 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) 183: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) 183: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) 183: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) 183: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) 183: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) 183: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) 183: electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) 183: 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) 183: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) 183: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) 183: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) 183: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) 183: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) 183: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) 183: electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) 183: 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) 183: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) 183: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) 183: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) 179: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) 179: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) 179: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) 179: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 179: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) 179: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) 179: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) 179: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) 179: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) 179: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 179: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) 179: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) 179: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) 179: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) 179: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) 179: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) 179: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) 179: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) 179: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) 179: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) 179: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) 179: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) 179: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) 179: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 179: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) 179: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) 179: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) 179: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) 179: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) 179: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) 179: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) 179: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 179: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) 181: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) 181: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) 181: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) 181: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) 181: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) 181: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) 181: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) 181: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 181: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) 181: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) 181: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) 181: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) 181: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) 181: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) 181: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) 181: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 181: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) 181: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) 181: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) 181: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) 181: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) 181: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) 181: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) 181: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 181: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) 181: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) 181: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) 181: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) 181: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) 181: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) 181: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) 181: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 181: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) 181: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) 181: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) 181: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) 181: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) 181: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) 181: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) 181: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 181: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) 181: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) 181: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) 181: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) 179: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) 179: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) 179: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) 179: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) 179: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) 179: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) 179: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) 179: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) 179: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) 179: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) 179: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) 179: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) 179: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) 179: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) 179: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) 179: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) 179: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) 179: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) 179: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) 179: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) 179: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 179: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) 179: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) 179: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) 183: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) 183: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) 183: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) 183: electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) 183: 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) 183: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) 183: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) 183: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) 183: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) 183: electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) 183: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) 183: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) 183: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) 183: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) 183: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) 183: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) 183: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) 183: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) 183: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) 183: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) 183: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) 183: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) 183: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) 183: electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) 183: 11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) 183: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) 183: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) 183: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) 183: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) 183: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) 183: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) 183: electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) 183: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) 181: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) 181: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) 181: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) 181: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 181: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) 181: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) 181: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) 181: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) 181: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) 181: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 181: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) 181: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) 181: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) 181: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) 181: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) 181: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) 181: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) 181: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) 181: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) 181: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) 181: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) 181: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) 181: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) 181: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 181: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) 181: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) 181: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) 181: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) 181: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) 181: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) 181: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) 181: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 181: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) 179: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) 179: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 179: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) 179: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) 179: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) 179: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) 179: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) 179: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) 179: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) 179: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 179: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) 179: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) 179: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) 179: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) 179: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) 179: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) 179: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) 179: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 179: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) 179: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) 179: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) 179: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) 179: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) 179: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) 179: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) 179: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 179: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) 179: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) 179: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) 179: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) 179: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) 179: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) 179: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) 179: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) 179: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) 179: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) 179: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 179: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) 179: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) 183: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) 183: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) 183: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) 183: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) 183: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) 183: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) 183: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) 183: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) 183: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) 183: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) 183: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) 183: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) 183: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) 183: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) 183: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) 183: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) 183: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) 183: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) 183: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) 183: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) 183: electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) 183: 17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) 183: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) 183: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) 183: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) 183: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) 181: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) 181: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) 181: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) 181: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) 181: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) 181: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) 181: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) 181: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) 181: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) 181: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) 181: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) 181: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) 181: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) 181: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) 181: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) 181: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) 181: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) 181: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) 181: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) 181: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) 181: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 181: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) 181: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) 181: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) 181: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) 179: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) 179: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) 179: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) 179: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) 179: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 179: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) 179: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) 179: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) 179: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) 179: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) 179: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) 179: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) 179: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 179: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) 179: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) 179: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) 179: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) 179: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) 179: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) 179: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) 179: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 179: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) 179: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) 179: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) 179: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) 179: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) 179: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) 179: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) 179: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 179: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) 179: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) 179: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) 179: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) 179: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) 179: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) 179: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 179: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) 179: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) 179: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) 179: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) 179: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) 179: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 183: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) 183: electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) 183: 18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) 183: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) 183: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) 183: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) 183: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) 183: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) 183: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) 183: electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) 183: 19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) 183: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) 183: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) 183: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) 183: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) 183: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) 183: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) 183: electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) 183: 20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) 183: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) 183: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) 183: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) 183: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) 183: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) 183: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) 183: electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) 183: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) 183: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) 183: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) 183: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) 183: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) 183: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) 183: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) 183: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) 183: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) 183: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) 183: electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) 183: 23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) 183: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) 181: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) 181: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 181: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) 181: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) 181: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) 181: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) 181: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) 181: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) 181: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) 181: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 181: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) 181: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) 181: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) 181: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) 181: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) 181: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) 181: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) 181: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 181: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) 181: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) 181: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) 181: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) 181: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) 181: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) 181: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) 181: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 181: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) 181: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) 181: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) 181: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) 181: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) 181: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) 181: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) 181: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) 181: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) 181: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) 181: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 181: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) 181: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) 183: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) 183: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) 183: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) 183: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) 183: electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) 183: 24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) 183: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) 183: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) 183: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) 183: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) 183: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) 183: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) 183: electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) 183: 25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) 183: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) 183: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) 183: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) 183: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) 183: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) 183: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) 183: electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) 183: 26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) 183: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) 183: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) 183: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) 183: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) 183: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) 183: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) 183: electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) 183: 27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) 183: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) 183: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) 183: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) 183: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) 183: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) 183: electro ( -0.532, 0.139, -0.121) ( -0.532, 0.139, -0.121) ( 0.00, 0.00, 0.00) 183: 28 ( 0.659, 0.029, -0.865) ( 0.660, 0.029, -0.863) ( 0.05, 0.00, 0.16) 183: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) 183: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) 183: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) 183: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) 183: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 179: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 179: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) 179: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) 179: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) 179: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) 179: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) 179: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) 179: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 179: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) 179: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) 179: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) 179: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) 179: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) 179: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 179: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) 179: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) 179: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) 179: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) 179: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) 179: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 179: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) 179: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) 179: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) 179: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) 179: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) 179: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) 179: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) 179: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 179: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) 179: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) 179: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) 179: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) 179: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) 179: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) 179: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) 179: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 179: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) 179: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) 179: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) 179: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) 181: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) 181: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) 181: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) 181: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) 181: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 181: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) 181: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) 181: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) 181: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) 181: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) 181: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) 181: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) 181: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 181: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) 181: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) 181: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) 181: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) 181: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) 181: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) 181: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) 181: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 181: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) 181: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) 181: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) 181: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) 181: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) 181: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) 181: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) 181: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 181: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) 181: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) 181: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) 181: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) 181: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) 181: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) 181: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 181: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) 181: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) 181: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) 181: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) 181: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) 181: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 179: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) 179: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 179: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) 179: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) 179: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) 179: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) 179: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) 179: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) 179: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) 179: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) 179: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) 179: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) 179: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) 179: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 26 # gradients 179: ok 27 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: electro ( -0.166, 0.148, 0.264) ( -0.166, 0.148, 0.264) ( 0.00, 0.00, 0.00) 183: 29 ( 0.611, 0.630, 0.735) ( 0.594, 0.607, 0.737) ( 1.08, 1.46, 0.11) 183: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) 183: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) 183: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) 183: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) 183: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) 183: electro ( -0.075, -0.024, -0.223) ( -0.075, -0.024, -0.223) ( 0.00, 0.00, 0.00) 183: 30 ( -0.397, -0.419, 0.691) ( -0.398, -0.421, 0.695) ( 0.06, 0.10, 0.25) 183: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) 183: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) 183: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) 183: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) 183: electro ( 0.003, -0.015, -0.276) ( 0.003, -0.015, -0.276) ( 0.00, 0.00, 0.00) 183: 31 ( -0.704, 0.375, 0.383) ( -0.707, 0.370, 0.384) ( 0.17, 0.17, 0.04) 183: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) 183: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) 183: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) 183: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) 183: electro ( 0.170, -0.118, -0.094) ( 0.170, -0.118, -0.094) ( 0.00, 0.00, 0.00) 183: 32 ( 1.630, -4.947, 2.895) ( 1.690, -4.961, 2.864) ( 3.68, 0.29, 1.07) 183: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) 183: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) 183: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) 183: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) 183: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) 183: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) 183: electro ( -0.685, 1.480, -0.981) ( -0.685, 1.480, -0.981) ( 0.00, 0.00, 0.00) 183: 33 ( 0.265, -3.628, 2.174) ( 0.299, -3.635, 2.159) ( 0.90, 0.18, 0.67) 183: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) 183: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) 183: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) 183: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) 183: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) 183: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) 183: electro ( -0.069, 1.237, -0.752) ( -0.069, 1.237, -0.752) ( 0.00, 0.00, 0.00) 183: 34 ( -1.330, 1.205, -3.164) ( -1.324, 1.210, -3.159) ( 0.46, 0.42, 0.18) 183: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) 183: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) 183: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) 181: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 181: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) 181: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) 181: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) 181: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) 181: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) 181: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) 181: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 181: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) 181: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) 181: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) 181: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) 181: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) 181: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 181: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) 181: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) 181: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) 181: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) 181: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) 181: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 181: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) 181: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) 181: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) 181: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) 181: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) 181: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) 181: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) 181: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 181: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) 181: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) 181: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) 181: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) 181: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) 181: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) 181: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) 181: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 181: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) 181: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) 181: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) 181: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) 183: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) 183: electro ( 0.573, -0.371, 1.082) ( 0.573, -0.371, 1.082) ( 0.00, 0.00, 0.00) 183: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) 183: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) 183: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) 183: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) 183: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) 183: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) 183: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) 183: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) 183: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) 183: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) 183: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) 183: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 26 # gradients 183: ok 27 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 17: /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 18: 134 181: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) 181: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 181: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) 181: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) 181: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) 181: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) 181: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) 181: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) 181: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) 181: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) 181: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) 181: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) 181: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) 181: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 26 # gradients 181: ok 27 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) 183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) 183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) 183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) 183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) 183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) 183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) 181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) 181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) 181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) 181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) 181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) 181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) 181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) 181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) 181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) 181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) 181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) 181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) 181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) 181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) 181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) 181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) 181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) 181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) 181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) 181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) 181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) 181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) 181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) 181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) 181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) 181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) 181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) 181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) 181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) 181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) 181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) 181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) 181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) 181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) 183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) 183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) 183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) 183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) 183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) 181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) 181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) 181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) 181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) 181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) 181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) 181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) 181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) 181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) 181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) 181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) 181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) 181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) 181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) 181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) 181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) 181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) 181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) 181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) 181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) 181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) 181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) 181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) 181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) 181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) 181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) 181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) 181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) 181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) 181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) 181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) 183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) 183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) 183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) 183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) 183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) 181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) 181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) 181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) 181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) 181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) 181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) 181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) 181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) 181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) 181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) 181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) 181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) 181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) 181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) 181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) 181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) 181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) 181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) 181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) 181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) 181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) 181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) 181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) 181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) 181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) 181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) 181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) 181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) 181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) 181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) 181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) 181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) 181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) 183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) 183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) 183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) 183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) 183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) 183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) 181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) 181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) 181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) 181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) 181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) 181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) 181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) 181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) 181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) 181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) 181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) 181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) 181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) 181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) 181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) 181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) 181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) 181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) 181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) 181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) 181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) 181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) 181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) 181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) 181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) 181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) 181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) 181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) 181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) 181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) 181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) 181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) 181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) 181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 224: /build/reproducible-path/openbabel-3.1.1+dfsg/test/test_pybel.py:1: SyntaxWarning: invalid escape sequence '\P' 224: """Test OpenBabel Python bindings 224: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:1: SyntaxWarning: invalid escape sequence '\P' 224: """Test OpenBabel Python bindings 224: .........................============================== 224: *** Open Babel Warning in WriteMolecule 224: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. 224: .....============================== 224: *** Open Babel Error in SMARTSError 224: SMARTS Error: 224: [#NOEL][#NOEL] 224: ^ 224: 224: .... 224: ---------------------------------------------------------------------- 224: Ran 34 tests in 1250.834s 224: 224: OK 224: 222/229 Test #224: pybindtest__pybel ................ Passed 1251.41 sec 179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 179: ok 28 # gradients 179: ok 29 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 179: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) 179: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) 179: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) 179: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) 179: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) 179: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) 179: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) 179: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) 179: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) 179: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) 179: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) 179: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) 179: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) 179: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) 179: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) 179: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 179: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) 179: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) 179: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) 179: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) 179: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) 179: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) 179: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) 179: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) 179: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) 179: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) 179: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) 179: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 179: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) 179: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) 179: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) 179: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) 183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) 183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) 183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) 183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) 183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) 183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) 183: ok 28 # gradients 183: ok 29 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) 181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) 181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) 181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) 181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) 181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) 181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) 181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) 181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) 181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) 181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) 181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) 181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) 181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) 181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) 181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) 181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) 181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) 181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) 181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) 181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) 181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) 181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) 181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) 181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) 181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) 181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) 181: ok 28 # gradients 181: ok 29 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) 179: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) 179: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) 179: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 179: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) 179: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) 179: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) 179: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) 179: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) 179: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) 179: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) 179: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 179: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) 179: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) 179: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) 179: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) 179: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) 179: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) 179: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) 179: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 179: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) 179: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) 179: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) 179: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) 179: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) 179: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) 179: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 179: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) 179: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) 179: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) 179: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) 179: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) 179: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) 179: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) 179: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) 179: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) 179: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) 179: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) 179: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) 179: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) 179: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) 179: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) 179: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 179: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) 183: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) 183: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) 183: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) 183: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) 183: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) 183: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) 183: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) 183: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) 183: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) 183: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) 183: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) 183: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) 183: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) 183: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) 183: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) 183: electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) 183: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) 183: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) 183: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) 183: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) 183: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) 183: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) 183: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) 183: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) 183: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) 183: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) 183: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) 183: electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) 183: 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) 183: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) 183: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) 183: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) 181: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) 181: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) 181: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) 181: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) 181: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) 181: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) 181: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) 181: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) 181: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) 181: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) 181: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) 181: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) 181: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) 181: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) 181: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) 181: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 181: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) 181: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) 181: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) 181: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) 181: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) 181: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) 181: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) 181: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) 181: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) 181: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) 181: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) 181: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 181: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) 181: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) 181: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) 181: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) 179: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) 179: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) 179: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) 179: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) 179: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) 179: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) 179: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) 179: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) 179: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) 179: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) 179: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) 179: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) 179: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) 179: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) 179: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) 179: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) 179: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) 179: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) 179: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) 179: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) 179: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) 179: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) 179: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) 179: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) 179: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) 179: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) 179: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) 179: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) 179: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) 179: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) 179: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) 179: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) 179: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) 179: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) 179: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) 183: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) 183: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) 183: electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) 183: 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) 183: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) 183: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) 183: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) 183: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) 183: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) 183: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) 183: electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) 183: 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) 183: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) 183: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) 183: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) 183: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) 183: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) 183: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) 183: electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) 183: 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) 183: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) 183: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) 183: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) 183: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) 183: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) 183: electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) 183: 10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) 183: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) 183: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) 183: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) 183: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) 183: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) 183: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) 183: electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) 183: 11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) 183: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) 183: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) 183: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) 183: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) 183: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) 183: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) 183: electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) 183: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) 181: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) 181: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) 181: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) 181: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 181: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) 181: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) 181: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) 181: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) 181: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) 181: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) 181: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) 181: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 181: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) 181: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) 181: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) 181: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) 181: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) 181: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) 181: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) 181: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 181: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) 181: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) 181: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) 181: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) 181: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) 181: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) 181: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 181: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) 181: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) 181: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) 181: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) 181: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) 181: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) 181: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) 181: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) 181: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) 181: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) 181: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) 181: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) 181: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) 181: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) 181: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) 181: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 181: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) 179: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) 179: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) 179: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) 179: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) 179: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) 179: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) 179: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) 179: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) 179: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) 179: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) 179: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) 179: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) 179: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) 179: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) 179: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) 179: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) 179: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) 179: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) 179: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) 179: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) 183: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) 183: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) 183: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) 183: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) 183: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) 183: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) 183: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) 183: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) 183: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) 183: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) 183: electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) 183: 14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) 183: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) 183: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) 183: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) 183: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) 183: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) 183: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) 183: electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) 183: 15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) 183: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) 183: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) 183: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) 183: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) 183: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) 183: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) 183: electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) 183: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) 183: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) 183: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) 183: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) 183: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) 183: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) 183: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) 183: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) 181: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) 181: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) 181: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) 181: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) 181: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) 181: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) 181: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) 181: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) 181: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) 181: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) 181: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) 181: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) 181: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) 181: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) 181: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) 181: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) 181: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) 181: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) 181: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) 181: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) 181: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) 181: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) 181: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) 181: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) 181: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) 181: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) 181: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) 181: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) 181: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) 181: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) 181: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) 181: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) 181: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) 181: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) 179: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) 179: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) 179: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) 179: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) 179: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) 179: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) 179: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) 179: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) 179: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) 179: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) 179: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) 179: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) 179: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) 179: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) 179: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) 179: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) 179: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) 179: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) 179: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) 179: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) 179: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) 179: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) 179: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) 179: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) 179: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) 179: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) 179: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) 179: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) 179: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) 179: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) 179: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) 179: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) 179: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) 179: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) 179: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) 183: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) 183: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) 183: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) 183: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) 183: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) 183: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) 183: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) 183: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) 183: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) 183: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) 183: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) 183: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) 183: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) 183: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) 183: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) 183: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) 183: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) 183: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) 183: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) 181: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) 181: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) 181: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) 181: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) 181: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) 181: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) 181: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) 181: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) 181: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) 181: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) 181: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) 181: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) 181: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) 181: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) 181: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) 181: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) 181: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) 181: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) 181: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) 181: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) 179: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 179: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) 179: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) 179: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) 179: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) 179: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) 179: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) 179: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) 179: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) 179: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) 179: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) 179: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) 179: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) 179: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) 179: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) 179: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) 179: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) 179: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) 179: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) 179: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) 179: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) 179: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) 179: ok 30 # gradients 179: ok 31 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) 183: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) 183: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) 183: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) 183: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) 183: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) 183: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) 183: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) 183: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) 183: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) 183: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) 183: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) 183: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) 183: electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) 183: 26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) 183: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) 183: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) 183: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) 183: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) 183: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) 183: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) 183: electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) 183: 27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) 183: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) 183: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) 183: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) 183: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) 183: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) 183: electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) 183: 28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) 183: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) 183: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) 183: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) 183: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) 183: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) 183: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) 181: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) 181: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) 181: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) 181: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) 181: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) 181: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) 181: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) 181: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) 181: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) 181: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) 181: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) 181: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) 181: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) 181: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) 181: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) 181: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) 181: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) 181: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) 181: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) 181: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) 181: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) 181: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) 181: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) 181: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) 181: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) 181: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) 181: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) 181: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) 181: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) 181: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) 181: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) 181: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) 181: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) 181: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) 181: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) 181: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) 179: 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) 179: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) 179: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) 179: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) 179: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) 179: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) 179: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) 179: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 179: 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) 179: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) 179: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) 179: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) 179: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) 179: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) 179: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) 179: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 179: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) 179: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) 179: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) 179: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) 179: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) 179: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) 179: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) 179: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) 179: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) 179: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) 179: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) 179: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) 179: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) 179: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) 179: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) 183: electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) 183: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) 183: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) 183: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) 183: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) 183: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) 183: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) 183: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) 183: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) 183: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) 183: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) 183: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) 183: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) 183: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) 183: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) 183: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) 183: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) 183: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) 183: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) 183: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) 183: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) 183: electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) 183: ok 30 # gradients 183: ok 31 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 181: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) 181: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) 181: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) 181: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) 181: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) 181: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) 181: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) 181: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) 181: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) 181: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) 181: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) 181: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) 181: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) 181: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) 181: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) 181: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) 181: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) 181: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) 181: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) 181: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) 181: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) 181: ok 30 # gradients 181: ok 31 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) 179: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) 179: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) 179: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 179: 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) 179: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) 179: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) 179: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) 179: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) 179: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) 179: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) 179: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 179: 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) 179: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) 179: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) 179: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) 179: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) 179: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) 179: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) 179: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 179: 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) 179: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) 179: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) 179: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) 179: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) 179: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) 179: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) 179: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) 179: 10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) 179: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) 179: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) 179: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) 179: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) 179: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) 179: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) 179: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 179: 11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) 179: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) 179: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) 179: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) 179: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) 179: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) 179: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) 179: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 179: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) 183: 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) 183: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) 183: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) 183: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) 183: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) 183: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) 183: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) 183: electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) 183: 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) 183: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) 183: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) 183: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) 183: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) 183: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) 183: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) 183: electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) 183: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) 183: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) 183: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) 183: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) 183: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) 183: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) 183: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) 183: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) 183: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) 183: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) 183: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) 183: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) 183: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) 183: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) 183: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) 181: 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) 181: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) 181: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) 181: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) 181: torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) 181: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) 181: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) 181: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 181: 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) 181: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) 181: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) 181: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) 181: torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) 181: oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) 181: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) 181: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 181: 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) 181: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) 181: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) 181: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) 181: torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) 181: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) 181: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) 181: torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) 181: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) 181: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) 181: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) 181: torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) 181: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) 181: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) 181: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) 179: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) 179: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) 179: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) 179: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) 179: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) 179: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) 179: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) 179: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) 179: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 179: 14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) 179: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) 179: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) 179: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) 179: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) 179: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) 179: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) 179: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 179: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) 179: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) 179: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) 179: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) 179: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) 179: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) 179: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) 179: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) 179: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) 179: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) 179: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) 179: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) 179: 17 ( 0.022, -0.029, -0.074) ( 0.027, -0.025, -0.069) ( 0.01, 0.01, 0.03) 179: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) 179: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) 179: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) 179: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) 183: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) 183: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) 183: electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) 183: 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) 183: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) 183: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) 183: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) 183: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) 183: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) 183: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) 183: electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) 183: 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) 183: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) 183: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) 183: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) 183: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) 183: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) 183: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) 183: electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) 183: 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) 183: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) 183: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) 183: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) 183: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) 183: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) 183: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) 183: electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) 183: 10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) 183: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) 183: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) 183: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) 183: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) 183: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) 183: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) 183: electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) 183: 11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) 183: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) 183: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) 183: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) 183: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) 183: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) 183: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) 183: electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) 183: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) 181: torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) 181: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) 181: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) 181: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 181: 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) 181: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) 181: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) 181: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) 181: torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) 181: oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) 181: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) 181: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 181: 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) 181: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) 181: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) 181: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) 181: torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) 181: oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) 181: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) 181: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 181: 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) 181: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) 181: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) 181: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) 181: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) 181: oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) 181: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) 181: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) 181: 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) 181: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) 181: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) 181: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) 181: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) 181: oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) 181: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) 181: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 181: 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) 181: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) 181: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) 181: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) 181: torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) 181: oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) 181: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) 181: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 181: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) 179: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) 179: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 179: 18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) 179: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) 179: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) 179: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) 179: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) 179: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) 179: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) 179: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) 179: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) 179: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) 179: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) 179: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) 179: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) 179: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) 179: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) 179: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) 179: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( 1.073, 0.070, -0.862) ( 0.111, -0.108, -0.067) (89.62, 1.25, 68.53) 179: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) 179: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) 179: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) 179: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) 179: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) 179: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) 179: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) 179: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) 179: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) 179: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) 179: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) 179: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) 179: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) 183: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) 183: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) 183: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) 183: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) 183: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) 183: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) 183: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) 183: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) 183: electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) 183: 14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) 183: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) 183: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) 183: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) 183: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) 183: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) 183: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) 183: electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) 183: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) 183: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) 183: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) 183: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) 183: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) 183: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) 183: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) 183: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) 183: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) 183: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) 183: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) 183: electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) 183: 17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) 183: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) 183: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) 183: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) 183: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) 181: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) 181: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) 181: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) 181: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) 181: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) 181: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) 181: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) 181: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 181: 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) 181: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) 181: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) 181: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) 181: torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) 181: oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) 181: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) 181: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 181: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) 181: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) 181: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) 181: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) 181: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) 181: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) 181: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) 181: torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) 181: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) 181: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) 181: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) 181: 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) 181: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) 181: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) 181: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) 181: torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) 179: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) 179: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) 179: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) 179: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) 179: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) 179: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) 179: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) 179: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) 179: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) 179: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) 179: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) 179: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) 179: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) 179: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) 179: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) 179: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) 179: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) 179: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) 179: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) 179: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) 179: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) 179: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) 179: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) 179: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) 179: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) 183: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) 183: electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) 183: 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) 183: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) 183: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) 183: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) 183: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) 183: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) 183: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) 183: electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) 183: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) 183: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) 183: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) 183: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) 183: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) 183: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) 183: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) 183: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) 183: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) 183: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) 183: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) 183: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) 183: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) 183: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) 183: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) 183: electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) 183: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) 183: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) 183: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) 183: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) 183: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) 183: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) 179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) 179: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) 179: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) 179: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) 179: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) 179: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) 179: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) 179: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) 179: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) 179: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) 179: 31 ( -0.560, 0.014, 0.551) ( -0.085, 0.116, 0.170) (26.59, 0.14, 20.99) 179: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) 179: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) 179: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) 179: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) 179: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) 179: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) 179: ok 32 # gradients 179: ok 33 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) 181: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 181: 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) 181: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) 181: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) 181: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) 181: torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) 181: oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) 181: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) 181: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) 181: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) 181: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) 181: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) 181: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) 181: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) 181: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) 181: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) 181: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) 181: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) 181: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) 181: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) 181: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) 181: torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) 181: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) 181: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) 181: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) 181: 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) 181: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) 181: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) 181: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) 181: torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) 181: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) 183: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) 183: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) 183: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) 183: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) 183: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) 183: electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) 183: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) 183: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) 183: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) 183: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) 183: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) 183: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) 183: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) 183: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) 183: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) 183: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) 183: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) 183: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) 183: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) 183: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) 183: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) 183: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) 183: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) 183: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) 183: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) 183: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) 181: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) 181: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) 181: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) 181: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) 181: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) 181: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) 181: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) 181: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) 181: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) 181: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) 181: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) 181: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) 181: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) 181: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) 181: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) 181: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) 181: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) 181: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) 181: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) 181: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) 181: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) 181: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) 181: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) 181: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) 181: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) 181: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) 179: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) 179: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) 179: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) 179: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 179: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) 179: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 179: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) 179: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) 179: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) 179: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) 179: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) 179: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) 179: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) 179: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 179: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) 179: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) 179: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) 179: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) 179: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) 179: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) 179: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) 179: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 179: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) 179: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) 179: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) 179: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 179: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) 179: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) 179: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) 179: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) 179: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) 179: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) 179: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) 179: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 179: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) 179: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) 179: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) 179: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) 183: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) 183: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) 183: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) 183: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) 183: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) 183: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) 183: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) 183: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) 183: electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) 183: 31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) 183: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) 183: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) 183: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) 183: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) 183: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) 183: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) 183: electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) 183: ok 32 # gradients 183: ok 33 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) 181: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) 181: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) 181: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) 181: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) 181: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) 181: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) 181: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) 181: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) 181: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) 181: 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) 181: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) 181: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) 181: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) 181: torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) 181: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) 181: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) 181: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) 181: ok 32 # gradients 181: ok 33 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 179: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) 179: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) 179: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) 179: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 179: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) 179: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) 179: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) 179: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) 179: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) 179: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) 179: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) 179: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) 179: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) 179: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) 179: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 179: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) 179: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) 179: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) 179: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) 179: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) 179: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 179: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) 179: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) 179: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) 179: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) 179: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 179: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) 179: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) 179: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) 179: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) 179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 179: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) 179: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 179: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) 181: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) 181: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) 181: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) 181: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 181: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) 181: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 181: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) 181: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) 181: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) 181: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) 181: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) 181: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) 181: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) 181: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 181: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) 181: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) 181: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) 181: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) 181: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) 181: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) 181: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) 181: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 181: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) 181: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) 181: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) 181: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 181: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) 181: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) 181: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) 181: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) 181: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) 181: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) 181: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) 181: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 181: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) 181: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) 181: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) 181: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) 183: 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) 183: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) 183: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) 183: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) 183: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) 183: electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) 183: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) 183: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) 183: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) 183: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) 183: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) 183: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) 183: electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) 183: 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) 183: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) 183: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) 183: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) 183: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) 183: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) 183: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) 183: electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) 183: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) 183: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) 183: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) 183: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) 183: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) 183: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) 183: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) 183: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) 183: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) 183: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) 183: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) 183: electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) 183: 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) 183: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) 183: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) 183: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) 179: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) 179: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) 179: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) 179: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) 179: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 179: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) 179: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 179: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) 179: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) 179: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) 179: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) 179: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 179: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) 179: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) 179: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) 179: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) 179: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) 179: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 179: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) 179: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) 179: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) 179: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) 179: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) 179: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) 179: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) 179: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 179: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) 179: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) 179: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) 179: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) 179: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 179: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) 179: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) 179: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) 179: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) 179: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) 181: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) 181: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) 181: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) 181: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 181: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) 181: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) 181: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) 181: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) 181: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) 181: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) 181: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) 181: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) 181: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) 181: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) 181: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 181: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) 181: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) 181: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) 181: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) 181: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) 181: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 181: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) 181: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) 181: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) 181: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) 181: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 181: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) 181: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) 181: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) 181: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) 181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) 181: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 181: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) 183: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) 183: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) 183: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) 183: electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) 183: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) 183: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) 183: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) 183: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) 183: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) 183: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) 183: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) 183: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) 183: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) 183: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) 183: electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) 183: 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) 183: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) 183: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) 183: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) 183: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) 183: electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) 183: 10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) 183: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) 183: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) 183: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) 183: electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) 183: 11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) 183: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) 183: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) 183: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) 183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) 183: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) 183: electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) 183: 12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) 179: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) 179: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 179: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) 179: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) 179: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) 179: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) 179: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) 179: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) 179: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) 179: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 179: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) 179: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) 179: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) 179: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) 179: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) 179: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 179: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) 179: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) 179: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) 179: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) 179: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) 179: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) 179: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) 179: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) 179: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) 179: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) 179: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) 179: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) 179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) 179: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) 179: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) 179: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) 179: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) 179: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) 179: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) 179: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) 181: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) 181: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) 181: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) 181: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) 181: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 181: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) 181: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 181: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) 181: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) 181: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) 181: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) 181: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 181: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) 181: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) 181: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) 181: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) 181: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 181: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) 181: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) 181: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) 181: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) 181: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) 181: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) 181: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) 181: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 181: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) 181: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) 181: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) 181: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) 181: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 181: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) 181: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) 181: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) 181: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) 181: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) 183: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) 183: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) 183: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) 183: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) 183: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) 183: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) 183: electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) 183: 13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) 183: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) 183: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) 183: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) 183: electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) 183: 14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) 183: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) 183: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) 183: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) 183: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) 183: electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) 183: 15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) 183: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) 183: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) 183: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) 183: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) 183: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) 183: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) 183: electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) 183: 16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) 183: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) 183: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) 183: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) 183: electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) 183: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) 183: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) 183: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) 183: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) 183: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) 179: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) 179: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) 179: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) 179: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) 179: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) 179: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) 179: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) 179: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) 179: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) 179: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) 179: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) 179: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) 179: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) 179: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) 179: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) 179: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) 179: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) 179: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 34 # gradients 179: ok 35 # energy 179: ---------------------------------------------------------------------------------------- 179: 179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 181: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) 181: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 181: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) 181: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) 181: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) 181: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) 181: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) 181: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) 181: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) 181: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 181: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) 181: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) 181: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) 181: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) 181: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) 181: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 181: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) 181: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) 181: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) 181: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) 181: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) 181: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) 181: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) 181: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) 181: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) 181: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) 181: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) 181: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) 181: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) 181: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) 181: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) 181: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) 181: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) 181: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) 181: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) 183: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) 183: electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) 183: 18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) 183: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) 183: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) 183: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) 183: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) 183: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) 183: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) 183: electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) 183: 19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) 183: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) 183: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) 183: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) 183: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) 183: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) 183: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) 183: electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) 183: 20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) 183: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) 183: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) 183: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) 183: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) 183: electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) 183: 21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) 183: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) 183: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) 183: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) 183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 183: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) 183: electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) 183: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) 183: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) 183: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) 183: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) 183: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) 183: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) 179: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) 179: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) 179: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) 179: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) 179: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) 179: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 179: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) 179: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) 179: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) 179: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) 179: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) 179: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) 179: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) 179: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) 179: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) 179: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) 179: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) 179: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 179: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) 179: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) 179: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) 179: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) 179: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) 179: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 179: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) 179: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) 179: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) 179: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) 179: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) 179: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 179: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) 179: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) 179: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) 179: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) 181: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) 181: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) 181: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) 181: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) 181: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) 181: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) 181: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) 181: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) 181: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) 181: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) 181: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) 181: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) 181: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) 181: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) 181: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) 181: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) 181: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) 181: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 34 # gradients 181: ok 35 # energy 181: ---------------------------------------------------------------------------------------- 181: 181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 183: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) 183: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) 183: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) 183: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) 183: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) 183: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) 183: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) 183: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) 183: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) 183: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) 183: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) 183: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) 183: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) 183: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) 183: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) 183: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) 183: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) 183: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 34 # gradients 183: ok 35 # energy 183: ---------------------------------------------------------------------------------------- 183: 183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 179: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) 179: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) 179: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) 179: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) 179: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) 179: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) 179: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) 179: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) 179: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) 179: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) 179: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) 179: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) 179: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) 179: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) 179: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) 179: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) 179: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) 179: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) 179: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) 179: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) 179: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) 179: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) 179: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) 179: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) 179: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) 179: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) 179: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) 179: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) 179: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) 179: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) 179: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) 179: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) 179: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) 179: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) 179: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) 179: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) 181: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) 181: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) 181: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) 181: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) 181: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) 181: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 181: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) 181: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) 181: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) 181: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) 181: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) 181: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) 181: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) 181: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) 181: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) 181: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) 181: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) 181: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 181: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) 181: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) 181: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) 181: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) 181: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) 181: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 181: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) 181: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) 181: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) 181: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) 181: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) 181: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 181: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) 181: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) 181: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) 181: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) 17: /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 183: 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) 183: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) 183: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) 183: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) 183: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) 183: electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) 183: 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) 183: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) 183: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) 183: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) 183: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) 183: electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) 183: 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) 183: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) 183: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) 183: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) 183: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) 183: electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) 183: 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) 183: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) 183: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) 183: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) 183: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) 183: electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) 183: 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) 183: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) 183: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) 183: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) 183: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) 183: electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) 183: 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) 183: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) 183: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) 183: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) 179: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) 179: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) 179: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) 179: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) 179: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) 179: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) 179: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) 179: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) 179: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) 179: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) 179: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) 179: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) 179: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) 179: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) 179: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) 179: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) 179: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) 179: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) 179: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) 179: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) 179: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) 179: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) 179: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) 179: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) 179: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) 179: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) 179: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) 179: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) 179: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) 179: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) 179: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) 179: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) 179: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) 179: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) 179: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) 179: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) 179: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) 179: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) 179: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) 179: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) 179: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) 179: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) 179: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) 179: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) 181: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) 181: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) 181: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) 181: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) 181: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) 181: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) 181: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) 181: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) 181: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) 181: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) 181: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) 181: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) 181: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) 181: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) 181: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) 181: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) 181: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) 181: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) 181: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) 181: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) 181: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) 181: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) 181: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) 181: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) 181: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) 181: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) 181: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) 181: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) 181: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) 181: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) 181: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) 181: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) 181: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) 181: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) 181: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) 181: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) 18: 133 183: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) 183: electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) 183: 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) 183: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) 183: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) 183: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) 183: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) 183: electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) 183: 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) 183: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) 183: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) 183: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) 183: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) 183: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) 183: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) 183: electro ( -2.852, 1.333, -0.654) ( -2.852, 1.333, -0.654) ( 0.00, 0.00, 0.00) 183: 9 ( 8.282, -17.496, -4.338) ( 8.284, -17.494, -4.331) ( 0.02, 0.01, 0.14) 183: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) 183: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) 183: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) 183: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) 183: electro ( -0.854, -0.519, -2.230) ( -0.854, -0.519, -2.230) ( 0.00, 0.00, 0.00) 183: 10 ( 12.548, 0.140, -14.985) ( 12.549, 0.147, -14.984) ( 0.01, 0.10, 0.01) 183: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) 183: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) 183: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) 183: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) 183: electro ( -0.689, -2.068, -1.261) ( -0.689, -2.068, -1.261) ( 0.00, 0.00, 0.00) 183: 11 (-10.575, -8.846, -5.661) (-10.571, -8.813, -5.772) ( 0.03, 0.38, 1.96) 183: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) 183: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) 183: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) 183: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) 183: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) 183: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) 183: electro ( -0.021, -0.018, -0.016) ( -0.021, -0.018, -0.016) ( 0.00, 0.00, 0.00) 183: 12 (-24.157, 0.640, -1.425) (-24.149, 0.633, -1.363) ( 0.03, 0.45, 4.37) 179: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) 179: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) 179: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) 179: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) 179: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) 179: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) 179: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) 179: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) 179: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) 179: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) 179: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) 179: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) 179: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) 179: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) 179: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) 179: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) 179: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) 179: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) 179: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) 179: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) 179: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) 179: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) 179: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) 179: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) 179: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) 179: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) 179: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) 179: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) 179: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) 179: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) 179: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) 179: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) 179: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) 179: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) 179: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) 179: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) 179: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) 179: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 181: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) 181: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) 181: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) 181: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) 181: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) 181: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) 181: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) 181: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) 181: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) 181: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) 181: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) 181: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) 181: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) 181: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) 181: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) 181: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) 181: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) 181: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) 181: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) 181: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) 181: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) 181: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) 181: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) 181: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) 181: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) 181: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) 181: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) 181: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) 181: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) 181: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) 181: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) 181: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) 181: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) 181: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) 181: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) 181: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) 181: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) 181: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) 181: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) 181: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) 181: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) 181: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) 181: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) 181: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) 181: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) 183: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) 183: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) 183: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) 183: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) 183: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) 183: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) 183: electro ( 0.966, -0.478, -0.270) ( 0.966, -0.478, -0.270) ( 0.00, 0.00, 0.00) 183: 13 ( 9.671, -18.090, -9.125) ( 9.679, -18.096, -9.073) ( 0.08, 0.03, 0.57) 183: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) 183: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) 183: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) 183: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) 183: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) 183: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) 183: electro ( 0.455, -0.149, -0.044) ( 0.455, -0.149, -0.044) ( 0.00, 0.00, 0.00) 183: 14 (-13.663, -2.396, 4.950) (-13.657, -2.371, 4.880) ( 0.04, 1.04, 1.41) 183: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) 183: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) 183: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) 183: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) 183: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) 183: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) 183: electro ( 0.030, 0.111, -0.061) ( 0.030, 0.111, -0.061) ( 0.00, 0.00, 0.00) 183: 15 ( 13.797, -14.175, -4.609) ( 13.759, -14.176, -4.431) ( 0.28, 0.01, 3.87) 183: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) 183: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) 183: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) 183: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) 183: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) 183: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) 183: electro ( -0.432, 0.129, -0.052) ( -0.432, 0.129, -0.052) ( 0.00, 0.00, 0.00) 183: 16 (-18.628, 20.328, 6.654) (-18.621, 20.351, 6.601) ( 0.04, 0.11, 0.80) 183: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) 183: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) 183: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) 183: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) 183: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) 183: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) 183: electro ( 0.588, -0.473, -0.110) ( 0.588, -0.473, -0.110) ( 0.00, 0.00, 0.00) 183: 17 ( -6.589, 20.521, 5.019) ( -6.584, 20.520, 5.042) ( 0.08, 0.00, 0.45) 183: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) 183: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) 183: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) 183: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) 183: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) 179: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) 179: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) 179: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) 179: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) 179: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) 179: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) 179: 24 (-10.794, 46.348, -6.929) (-10.714, 46.344, -7.100) ( 0.74, 0.01, 2.47) 179: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) 179: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) 179: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) 179: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) 179: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) 179: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) 179: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) 179: 25 ( 3.373, -52.861, 6.703) ( 3.261, -52.831, 7.013) ( 3.32, 0.06, 4.61) 179: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) 179: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) 179: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) 179: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) 179: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) 179: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) 179: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) 179: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) 179: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) 179: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) 179: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) 179: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) 179: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) 179: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) 179: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) 179: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) 179: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) 179: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) 179: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) 179: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) 179: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) 179: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) 179: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) 179: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) 179: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) 179: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) 179: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) 179: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) 179: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) 179: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) 181: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) 181: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) 181: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) 181: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) 181: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) 181: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) 181: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) 181: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) 181: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) 181: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) 181: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) 181: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) 181: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) 181: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) 181: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) 181: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) 181: torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) 181: oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) 181: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) 181: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) 181: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) 181: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) 181: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) 181: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) 181: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) 181: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) 181: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) 181: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) 181: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) 181: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) 181: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) 181: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) 181: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) 181: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) 181: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) 181: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) 181: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) 181: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 183: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) 183: electro ( -0.048, 0.362, 0.971) ( -0.048, 0.362, 0.971) ( 0.00, 0.00, 0.00) 183: 18 ( 4.901, -9.780, -7.635) ( 4.906, -9.775, -7.629) ( 0.12, 0.05, 0.07) 183: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) 183: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) 183: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) 183: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) 183: electro ( 0.296, -0.282, -0.155) ( 0.296, -0.282, -0.155) ( 0.00, 0.00, 0.00) 183: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) 183: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) 183: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) 183: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) 183: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 (-13.410, 36.890, -6.616) (-13.231, 36.875, -7.066) ( 1.34, 0.04, 6.81) 183: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) 183: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) 183: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) 183: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) 183: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) 183: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) 183: electro ( 2.129, -0.052, 0.444) ( 2.129, -0.052, 0.444) ( 0.00, 0.00, 0.00) 183: 21 (-27.162, 29.352, -13.784) (-27.190, 29.364, -13.696) ( 0.10, 0.04, 0.64) 183: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) 183: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) 183: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) 183: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) 183: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) 183: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) 183: electro ( 1.398, -1.371, 0.911) ( 1.398, -1.371, 0.911) ( 0.00, 0.00, 0.00) 183: 22 ( 25.373, -3.530, 11.099) ( 25.354, -3.518, 11.172) ( 0.08, 0.35, 0.65) 183: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) 183: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) 183: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) 183: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) 183: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) 183: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) 183: electro ( 0.200, -0.470, 0.097) ( 0.200, -0.470, 0.097) ( 0.00, 0.00, 0.00) 183: 23 (-25.753, -35.180, -7.611) (-25.763, -35.169, -7.561) ( 0.04, 0.03, 0.66) 183: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 179: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) 179: 29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) 179: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) 179: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) 179: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) 179: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) 179: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) 179: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) 179: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) 179: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) 179: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) 179: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) 179: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) 179: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) 179: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) 179: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) 179: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) 179: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) 179: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) 179: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) 179: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) 179: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) 179: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) 179: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) 179: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) 179: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) 179: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) 179: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) 179: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) 179: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) 179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) 179: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) 179: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) 179: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) 179: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) 179: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) 179: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) 179: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) 223/229 Test #17: test_builder_1 ...................***Timeout 1500.02 sec Starting forcefield.sdf /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 224/229 Test #18: test_builder_2 ...................***Timeout 1500.02 sec Starting filterset.sdf 56 137 135 134 133 225/229 Test #179: test_ffmmff94_1 ..................***Timeout 1499.98 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 18 # gradients ok 19 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) ok 22 # gradients ok 23 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14) bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01) bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94) bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) 10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05) bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) 11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61) bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) 13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45) bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) 16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96) bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) 17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25) bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) 19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42) bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) 20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95) bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) ok 24 # gradients ok 25 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 28 # gradients ok 29 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) 10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) 17 ( 0.022, -0.029, -0.074) ( 0.027, -0.025, -0.069) ( 0.01, 0.01, 0.03) bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 1.073, 0.070, -0.862) ( 0.111, -0.108, -0.067) (89.62, 1.25, 68.53) bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) 31 ( -0.560, 0.014, 0.551) ( -0.085, 0.116, 0.170) (26.59, 0.14, 20.99) bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) 24 (-10.794, 46.348, -6.929) (-10.714, 46.344, -7.100) ( 0.74, 0.01, 2.47) bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) 25 ( 3.373, -52.861, 6.703) ( 3.261, -52.831, 7.013) ( 3.32, 0.06, 4.61) bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) 29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) 226/229 Test #181: test_ffmmff94_3 ..................***Timeout 1499.99 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.66) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 18 # gradients ok 19 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) ok 22 # gradients ok 23 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89) bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45) vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19) bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) 10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44) bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04) oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) 11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17) bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) 13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33) bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06) oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) 16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40) bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) 17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53) bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) 19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38) bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) 20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28) bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) 21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01) bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) 24 ( 0.041, 0.038, -0.066) ( 0.041, 0.040, -0.065) ( 0.00, 0.01, 0.01) bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) 26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) ok 24 # gradients ok 25 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 28 # gradients ok 29 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 227/229 Test #183: test_ffmmff94_5 ..................***Timeout 1500.00 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 18 # gradients ok 19 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25) bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00) ok 22 # gradients ok 23 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) 33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) 34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) 35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) electro ( 2.552, -2.816, 0.559) ( 2.552, -2.816, 0.559) ( 0.00, 0.00, 0.00) 36 ( -0.111, 1.138, 0.003) ( -0.104, 1.142, 0.008) ( 0.07, 0.35, 0.00) bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) electro ( 0.045, -0.389, -0.005) ( 0.045, -0.389, -0.005) ( 0.00, 0.00, 0.00) 37 ( -0.129, 0.971, 0.072) ( -0.124, 0.976, 0.078) ( 0.06, 0.47, 0.05) bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) electro ( 0.053, -0.310, -0.040) ( 0.053, -0.310, -0.040) ( 0.00, 0.00, 0.00) 38 ( 0.456, -0.099, 0.104) ( 0.457, -0.097, 0.106) ( 0.05, 0.01, 0.02) bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) electro ( -0.156, 0.039, -0.036) ( -0.156, 0.039, -0.036) ( 0.00, 0.00, 0.00) 39 ( 0.251, 0.090, -0.113) ( 0.254, 0.090, -0.111) ( 0.05, 0.01, 0.02) bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) electro ( -0.085, -0.032, 0.042) ( -0.085, -0.032, 0.042) ( 0.00, 0.00, 0.00) 40 ( -0.318, -0.258, -0.145) ( -0.317, -0.256, -0.144) ( 0.04, 0.05, 0.02) bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) electro ( 0.096, 0.073, 0.060) ( 0.096, 0.073, 0.060) ( 0.00, 0.00, 0.00) 41 ( -0.173, 0.248, -0.228) ( -0.172, 0.248, -0.225) ( 0.01, 0.01, 0.08) bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) electro ( 0.059, -0.086, 0.083) ( 0.059, -0.086, 0.083) ( 0.00, 0.00, 0.00) 42 ( -0.367, 0.133, 0.950) ( -0.366, 0.134, 0.953) ( 0.02, 0.01, 0.31) bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) electro ( 0.127, -0.042, -0.330) ( 0.127, -0.042, -0.330) ( 0.00, 0.00, 0.00) ok 24 # gradients ok 25 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) 11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) 17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) 18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) 19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) 20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) 23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) 24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) 25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) 26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) 27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) electro ( -0.532, 0.139, -0.121) ( -0.532, 0.139, -0.121) ( 0.00, 0.00, 0.00) 28 ( 0.659, 0.029, -0.865) ( 0.660, 0.029, -0.863) ( 0.05, 0.00, 0.16) bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) electro ( -0.166, 0.148, 0.264) ( -0.166, 0.148, 0.264) ( 0.00, 0.00, 0.00) 29 ( 0.611, 0.630, 0.735) ( 0.594, 0.607, 0.737) ( 1.08, 1.46, 0.11) bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) electro ( -0.075, -0.024, -0.223) ( -0.075, -0.024, -0.223) ( 0.00, 0.00, 0.00) 30 ( -0.397, -0.419, 0.691) ( -0.398, -0.421, 0.695) ( 0.06, 0.10, 0.25) bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) electro ( 0.003, -0.015, -0.276) ( 0.003, -0.015, -0.276) ( 0.00, 0.00, 0.00) 31 ( -0.704, 0.375, 0.383) ( -0.707, 0.370, 0.384) ( 0.17, 0.17, 0.04) bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) electro ( 0.170, -0.118, -0.094) ( 0.170, -0.118, -0.094) ( 0.00, 0.00, 0.00) 32 ( 1.630, -4.947, 2.895) ( 1.690, -4.961, 2.864) ( 3.68, 0.29, 1.07) bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) electro ( -0.685, 1.480, -0.981) ( -0.685, 1.480, -0.981) ( 0.00, 0.00, 0.00) 33 ( 0.265, -3.628, 2.174) ( 0.299, -3.635, 2.159) ( 0.90, 0.18, 0.67) bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) electro ( -0.069, 1.237, -0.752) ( -0.069, 1.237, -0.752) ( 0.00, 0.00, 0.00) 34 ( -1.330, 1.205, -3.164) ( -1.324, 1.210, -3.159) ( 0.46, 0.42, 0.18) bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) electro ( 0.573, -0.371, 1.082) ( 0.573, -0.371, 1.082) ( 0.00, 0.00, 0.00) 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) ok 28 # gradients ok 29 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) 10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) 11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) 14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) 15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) 26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) 27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) 28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) 10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) 11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) 14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) 17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) 31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) 10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) 11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) 12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) 13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) 14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) 15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) 16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) 18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) 19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) 20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) 21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) electro ( -2.852, 1.333, -0.654) ( -2.852, 1.333, -0.654) ( 0.00, 0.00, 0.00) 9 ( 8.282, -17.496, -4.338) ( 8.284, -17.494, -4.331) ( 0.02, 0.01, 0.14) bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) electro ( -0.854, -0.519, -2.230) ( -0.854, -0.519, -2.230) ( 0.00, 0.00, 0.00) 10 ( 12.548, 0.140, -14.985) ( 12.549, 0.147, -14.984) ( 0.01, 0.10, 0.01) bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) electro ( -0.689, -2.068, -1.261) ( -0.689, -2.068, -1.261) ( 0.00, 0.00, 0.00) 11 (-10.575, -8.846, -5.661) (-10.571, -8.813, -5.772) ( 0.03, 0.38, 1.96) bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) electro ( -0.021, -0.018, -0.016) ( -0.021, -0.018, -0.016) ( 0.00, 0.00, 0.00) 12 (-24.157, 0.640, -1.425) (-24.149, 0.633, -1.363) ( 0.03, 0.45, 4.37) bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) electro ( 0.966, -0.478, -0.270) ( 0.966, -0.478, -0.270) ( 0.00, 0.00, 0.00) 13 ( 9.671, -18.090, -9.125) ( 9.679, -18.096, -9.073) ( 0.08, 0.03, 0.57) bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) electro ( 0.455, -0.149, -0.044) ( 0.455, -0.149, -0.044) ( 0.00, 0.00, 0.00) 14 (-13.663, -2.396, 4.950) (-13.657, -2.371, 4.880) ( 0.04, 1.04, 1.41) bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) electro ( 0.030, 0.111, -0.061) ( 0.030, 0.111, -0.061) ( 0.00, 0.00, 0.00) 15 ( 13.797, -14.175, -4.609) ( 13.759, -14.176, -4.431) ( 0.28, 0.01, 3.87) bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) electro ( -0.432, 0.129, -0.052) ( -0.432, 0.129, -0.052) ( 0.00, 0.00, 0.00) 16 (-18.628, 20.328, 6.654) (-18.621, 20.351, 6.601) ( 0.04, 0.11, 0.80) bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) electro ( 0.588, -0.473, -0.110) ( 0.588, -0.473, -0.110) ( 0.00, 0.00, 0.00) 17 ( -6.589, 20.521, 5.019) ( -6.584, 20.520, 5.042) ( 0.08, 0.00, 0.45) bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) electro ( -0.048, 0.362, 0.971) ( -0.048, 0.362, 0.971) ( 0.00, 0.00, 0.00) 18 ( 4.901, -9.780, -7.635) ( 4.906, -9.775, -7.629) ( 0.12, 0.05, 0.07) bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) electro ( 0.296, -0.282, -0.155) ( 0.296, -0.282, -0.155) ( 0.00, 0.00, 0.00) 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-13.410, 36.890, -6.616) (-13.231, 36.875, -7.066) ( 1.34, 0.04, 6.81) bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) electro ( 2.129, -0.052, 0.444) ( 2.129, -0.052, 0.444) ( 0.00, 0.00, 0.00) 21 (-27.162, 29.352, -13.784) (-27.190, 29.364, -13.696) ( 0.10, 0.04, 0.64) bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) electro ( 1.398, -1.371, 0.911) ( 1.398, -1.371, 0.911) ( 0.00, 0.00, 0.00) 22 ( 25.373, -3.530, 11.099) ( 25.354, -3.518, 11.172) ( 0.08, 0.35, 0.65) bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) electro ( 0.200, -0.470, 0.097) ( 0.200, -0.470, 0.097) ( 0.00, 0.00, 0.00) 23 (-25.753, -35.180, -7.611) (-25.763, -35.169, -7.561) ( 0.04, 0.03, 0.66) bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 228/229 Test #215: pytest_sym .......................***Timeout 1500.05 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 229/229 Test #218: pytest_distgeom ..................***Timeout 1500.04 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 96% tests passed, 9 tests failed out of 229 Total Test time (real) = 1501.31 sec The following tests FAILED: 17 - test_builder_1 (Timeout) 18 - test_builder_2 (Timeout) 149 - test_tautomer_22 (Subprocess aborted) 154 - test_tautomer_27 (Subprocess aborted) 179 - test_ffmmff94_1 (Timeout) 181 - test_ffmmff94_3 (Timeout) 183 - test_ffmmff94_5 (Timeout) 215 - pytest_sym (Timeout) 218 - pytest_distgeom (Timeout) Errors while running CTest make[2]: *** [Makefile:74: test] Error 8 make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' dh_auto_test: error: cd builddir && make -j42 test ARGS\+=--verbose ARGS\+=-j42 returned exit code 2 make[1]: [debian/rules:54: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' create-stamp debian/debhelper-build-stamp dh_testroot -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_prep -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_install make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_install cd builddir && make -j42 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 preinstall make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'preinstall'. make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "None" -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/babelconfig.h -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/pkgconfig/openbabel-3.pc -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS-none.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3Config.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/cmake/openbabel3/OpenBabel3ConfigVersion.cmake -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/chemdrawcdx.h -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/alias.h -- Installing: 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/build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.12/dist-packages/openbabel/pybel.py -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/auto/Chemistry/OpenBabel/OpenBabel.so -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/x86_64-linux-gnu/Chemistry/OpenBabel.pm make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' mkdir --parents /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp//usr/lib/x86_64-linux-gnu/perl5/5.40 mv debian/tmp/usr/lib/x86_64-linux-gnu/auto debian/tmp/usr/lib/x86_64-linux-gnu/Chemistry \ /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp//usr/lib/x86_64-linux-gnu/perl5/5.40 make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_install -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installdocs make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installdocs -X.js make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installchangelogs -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installexamples make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installexamples -X.pyc make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_installman -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_python3 -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir I: dh_python3 fs:421: renaming _openbabel.so to _openbabel.cpython-312-x86_64-linux-gnu.so dh_installsystemduser -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_perl -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_link -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_strip_nondeterminism -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_compress make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_compress -Xusr/share/doc/libopenbabel-dev/html \ -Xusr/share/doc/python3-openbabel/examples make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_fixperms -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_missing -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_dwz -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_strip make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_strip --dbgsym-migration='openbabel-dbg (<< 3.0.0+dfsg)' make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_makeshlibs -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_shlibdeps -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib64/ld-linux-x86-64.so.2 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib64/ld-linux-x86-64.so.2.usr-is-merged dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib64/ld-linux-x86-64.so.2 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib64/ld-linux-x86-64.so.2.usr-is-merged dh_installdeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_gencontrol -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dh_md5sums -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_builddeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-11_all.deb'. dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-genbuildinfo --build=binary -O../openbabel_3.1.1+dfsg-11_amd64.buildinfo dpkg-genchanges --build=binary -O../openbabel_3.1.1+dfsg-11_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/B01_cleanup starting I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env I: removing directory /srv/workspace/pbuilder/1450661 and its subdirectories I: Current time: Mon Dec 29 06:08:49 +14 2025 I: pbuilder-time-stamp: 1766938129 + false + set +x Sun Dec 28 16:08:49 UTC 2025 I: Signing ./b2/openbabel_3.1.1+dfsg-11_amd64.buildinfo as openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc Sun Dec 28 16:08:49 UTC 2025 I: Signed ./b2/openbabel_3.1.1+dfsg-11_amd64.buildinfo as ./b2/openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc Sun Dec 28 16:08:49 UTC 2025 - build #2 for openbabel/unstable/amd64 on ionos15-amd64 done. Starting cleanup. All cleanup done. Sun Dec 28 16:08:49 UTC 2025 - reproducible_build.sh stopped running as /tmp/jenkins-script-zBf0mSc1, removing. /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd: total 7128 drwxr-xr-x 2 jenkins jenkins 4096 Nov 25 09:05 b1 drwxr-xr-x 2 jenkins jenkins 4096 Nov 25 09:45 b2 -rw-r--r-- 1 jenkins jenkins 2814 Sep 4 06:31 openbabel_3.1.1+dfsg-11.dsc -rw------- 1 jenkins jenkins 7274266 Nov 25 09:05 rbuildlog.grp5qPC /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b1: total 73272 -rw-r--r-- 1 jenkins jenkins 7270018 Nov 25 09:05 build.log -rw-r--r-- 1 jenkins jenkins 5111260 Nov 25 09:05 libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 672316 Nov 25 09:05 libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 179848 Nov 25 09:05 libopenbabel-dev_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 5610028 Nov 25 09:05 libopenbabel-doc_3.1.1+dfsg-11_all.deb -rw-r--r-- 1 jenkins jenkins 44419928 Nov 25 09:05 libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 3252248 Nov 25 09:05 libopenbabel7_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 1087020 Nov 25 09:05 openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 897088 Nov 25 09:05 openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 92728 Nov 25 09:05 openbabel-gui_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 21600 Nov 25 09:05 openbabel_3.1.1+dfsg-11.debian.tar.xz -rw-r--r-- 1 jenkins jenkins 2814 Nov 25 09:05 openbabel_3.1.1+dfsg-11.dsc -rw-r--r-- 1 jenkins jenkins 25681 Nov 25 09:05 openbabel_3.1.1+dfsg-11_amd64.buildinfo -rw-r--r-- 1 jenkins jenkins 26563 Nov 25 09:05 openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc -rw-r--r-- 1 jenkins jenkins 5124 Nov 25 09:05 openbabel_3.1.1+dfsg-11_amd64.changes -rw-r--r-- 1 jenkins jenkins 128372 Nov 25 09:05 openbabel_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 1263 Nov 25 09:05 openbabel_3.1.1+dfsg-11_source.changes -rw-r--r-- 1 jenkins jenkins 5485444 Nov 25 09:05 python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 568040 Nov 25 09:05 python3-openbabel_3.1.1+dfsg-11_amd64.deb /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b2: total 74960 -rw-r--r-- 1 jenkins jenkins 9126661 Nov 25 09:45 build.log -rw-r--r-- 1 jenkins jenkins 5111260 Nov 25 09:45 libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 672316 Nov 25 09:45 libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 179848 Nov 25 09:45 libopenbabel-dev_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 5610028 Nov 25 09:45 libopenbabel-doc_3.1.1+dfsg-11_all.deb -rw-r--r-- 1 jenkins jenkins 44419928 Nov 25 09:45 libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 3252248 Nov 25 09:45 libopenbabel7_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 1087020 Nov 25 09:45 openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 897088 Nov 25 09:45 openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 92728 Nov 25 09:45 openbabel-gui_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 21600 Nov 25 09:45 openbabel_3.1.1+dfsg-11.debian.tar.xz -rw-r--r-- 1 jenkins jenkins 2814 Nov 25 09:45 openbabel_3.1.1+dfsg-11.dsc -rw-r--r-- 1 jenkins jenkins 25690 Nov 25 09:45 openbabel_3.1.1+dfsg-11_amd64.buildinfo -rw-r--r-- 1 jenkins jenkins 26572 Nov 25 09:45 openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc -rw-r--r-- 1 jenkins jenkins 5124 Nov 25 09:45 openbabel_3.1.1+dfsg-11_amd64.changes -rw-r--r-- 1 jenkins jenkins 128372 Nov 25 09:45 openbabel_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 1263 Nov 25 09:45 openbabel_3.1.1+dfsg-11_source.changes -rw-r--r-- 1 jenkins jenkins 5485444 Nov 25 09:45 python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb -rw-r--r-- 1 jenkins jenkins 568040 Nov 25 09:45 python3-openbabel_3.1.1+dfsg-11_amd64.deb Mon Nov 25 09:45:51 UTC 2024 I: Deleting $TMPDIR on ionos15-amd64.debian.net. Mon Nov 25 09:45:51 UTC 2024 I: openbabel_3.1.1+dfsg-11_amd64.changes: Format: 1.8 Date: Wed, 04 Sep 2024 02:14:51 -0400 Source: openbabel Binary: libchemistry-openbabel-perl libchemistry-openbabel-perl-dbgsym libopenbabel-dev libopenbabel-doc libopenbabel7 libopenbabel7-dbgsym openbabel openbabel-dbgsym openbabel-gui openbabel-gui-dbgsym python3-openbabel python3-openbabel-dbgsym Architecture: amd64 all Version: 3.1.1+dfsg-11 Distribution: unstable Urgency: medium Maintainer: Debichem Team Changed-By: Andrius Merkys Description: libchemistry-openbabel-perl - Chemical toolbox library (perl bindings) libopenbabel-dev - Chemical toolbox library (development files) libopenbabel-doc - Chemical toolbox library (documentation) libopenbabel7 - Chemical toolbox library openbabel - Chemical toolbox utilities (cli) openbabel-gui - Chemical toolbox utilities (graphical user interface) python3-openbabel - Chemical toolbox library (Python bindings) Changes: openbabel (3.1.1+dfsg-11) unstable; urgency=medium . Rebuild with libinchi-dev >= 1.07.1+dfsg-3. Checksums-Sha1: 1ad9e1b2788603073820c467545e9a3069e28050 5111260 libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb 69b05243f9b6319326946fe0d7e954b3831234ea 672316 libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb 370be76099c537b560fde6e0cd4ffb39ea18eb9b 179848 libopenbabel-dev_3.1.1+dfsg-11_amd64.deb 5dd820492f52b9a8fa7750499dad80de1ef421bd 5610028 libopenbabel-doc_3.1.1+dfsg-11_all.deb 6f7f1eae076f976d71bc23b465dccf42ade00a30 44419928 libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb ee8d5403b85c049d6e594039a64c3df1b255bc0e 3252248 libopenbabel7_3.1.1+dfsg-11_amd64.deb d8553b2a16d1194043a435881249dd3b320705a4 1087020 openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb 511419044955b9e5628478e8e78f501781e323b7 897088 openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb e9b4dcedcad29dd299ab4ad0da04beb672265f5c 92728 openbabel-gui_3.1.1+dfsg-11_amd64.deb 71bbff7bf08910dab3a4e41e0a464882799d3cc8 25681 openbabel_3.1.1+dfsg-11_amd64.buildinfo e010a92f519aad71b7a2554f64e000797a098cd2 128372 openbabel_3.1.1+dfsg-11_amd64.deb 0001fad4dd55d10381001173464210376b93d94a 5485444 python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb 4b60d20b582ada7493ef5fb3eda8c53a72db252c 568040 python3-openbabel_3.1.1+dfsg-11_amd64.deb Checksums-Sha256: 7bf3120ff6b9f7b6792ab5e2e5590c0391a976cce2bfe6c0d7497ad8a334f170 5111260 libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb ec8f380d6c4f438aaf15874059f541aff5cbc1f70d532868db054550d01799c6 672316 libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb 445f62958e08b852be89a14ff383756263836f74aec28eec7c6856e8367c82ba 179848 libopenbabel-dev_3.1.1+dfsg-11_amd64.deb d238e4acfbc346a9b31f03068e31708c2956160e364360a1c1c1a64a03034cc4 5610028 libopenbabel-doc_3.1.1+dfsg-11_all.deb 4fcb1e057d14efaae6fed80e5bb6839dcc41260bca7e35a92a7d687f67145c0e 44419928 libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb c02f95f93bf89b032941735b1aaa547f9724d584dfd5637fe425eaee0531fcc9 3252248 libopenbabel7_3.1.1+dfsg-11_amd64.deb 9c4c08761afbe4eb353541f98bb4406f8d680885f2c2ad8aed78888c2483da56 1087020 openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb 7556aa33de4868f7a2154a8a7ce446a1dea794467ce39c52795659263d92a7b9 897088 openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb 34bdd556f1a0d1899ce4dce8f45137bf4ee73ddc4b9ad01c993b649aa23a1067 92728 openbabel-gui_3.1.1+dfsg-11_amd64.deb 6aa7ab19e973d5c9bf4bd9eba68b73d4ebb1201c0069281ecbfd83cc219c8e09 25681 openbabel_3.1.1+dfsg-11_amd64.buildinfo 2d869bddb21f38d7d4535f11a2bd89f4297bd1de6dfa9d4182b9b46e35e0949c 128372 openbabel_3.1.1+dfsg-11_amd64.deb 61f14f8a962c40cc7119a2b5887f133e8db47892d2146376fd0a85968d398ff1 5485444 python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb 07b5949ccd5a780c8ef96a844a87d9cb4ce649ebac2d14d22331ce3a17e06c36 568040 python3-openbabel_3.1.1+dfsg-11_amd64.deb Files: 4052bc24acdba086c1fb5591c1e94ed6 5111260 debug optional libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb 17e96c134e3f810c1e3e0d2d1e3b65d6 672316 perl optional libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb 4fc301f28efb2b9b1fa5dd54b5ff7f09 179848 libdevel optional libopenbabel-dev_3.1.1+dfsg-11_amd64.deb bb4a6f4383b3e38827ecc9034d4e4500 5610028 doc optional libopenbabel-doc_3.1.1+dfsg-11_all.deb 1d0a03ade0bdbfd15aca27a31c928486 44419928 debug optional libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb 9215faf55abd251d8e786d121130a7e0 3252248 libs optional libopenbabel7_3.1.1+dfsg-11_amd64.deb 5315ce3d8238797d971d5b879a181be5 1087020 debug optional openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb fbcc1fa7203739ad5c26f4f4b794b853 897088 debug optional openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb c62cb5316e4564bee94ceb3909696c4c 92728 science optional openbabel-gui_3.1.1+dfsg-11_amd64.deb 5464d362a2768681084597548e6e1fde 25681 science optional openbabel_3.1.1+dfsg-11_amd64.buildinfo 9217a5aace0865cede517b42ee325cb9 128372 science optional openbabel_3.1.1+dfsg-11_amd64.deb 82b5a2fa75fe3f5c1e2e63a67a7270f8 5485444 debug optional python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb bb4d90670356d466cbc8557139581c9f 568040 python optional python3-openbabel_3.1.1+dfsg-11_amd64.deb removed '/var/lib/jenkins/userContent/reproducible/debian/rbuild/unstable/amd64/openbabel_3.1.1+dfsg-11.rbuild.log' removed '/var/lib/jenkins/userContent/reproducible/debian/rbuild/unstable/amd64/openbabel_3.1.1+dfsg-11.rbuild.log.gz' removed '/var/lib/jenkins/userContent/reproducible/debian/logs/unstable/amd64/openbabel_3.1.1+dfsg-11.build1.log.gz' removed '/var/lib/jenkins/userContent/reproducible/debian/logs/unstable/amd64/openbabel_3.1.1+dfsg-11.build2.log.gz' removed '/var/lib/jenkins/userContent/reproducible/debian/dbd/unstable/amd64/openbabel_3.1.1+dfsg-11.diffoscope.html' removed '/var/lib/jenkins/userContent/reproducible/debian/dbdtxt/unstable/amd64/openbabel_3.1.1+dfsg-11.diffoscope.txt.gz' removed '/var/lib/jenkins/userContent/reproducible/debian/dbdjson/unstable/amd64/openbabel_3.1.1+dfsg-11.diffoscope.json.gz' removed '/var/lib/jenkins/userContent/reproducible/debian/buildinfo/unstable/amd64/openbabel_3.1.1+dfsg-11_amd64.buildinfo' removed '/var/lib/jenkins/userContent/reproducible/debian/logdiffs/unstable/amd64/openbabel_3.1.1+dfsg-11.diff.gz' Diff of the two buildlogs: -- --- b1/build.log 2024-11-25 09:05:37.890831611 +0000 +++ b2/build.log 2024-11-25 09:45:50.642204421 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Nov 24 20:07:22 -12 2024 -I: pbuilder-time-stamp: 1732522042 +I: Current time: Mon Dec 29 05:28:40 +14 2025 +I: pbuilder-time-stamp: 1766935720 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -36,52 +36,84 @@ dpkg-source: info: applying 7acf50c9d73f8016e15eb2a45ce74c8909152883.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3974561/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/D01_modify_environment starting +debug: Running on ionos15-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Dec 28 15:29 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="32" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.32(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='8d7efe0a07b141c8a488b00f4c076de5' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3974561' - PS1='# ' - PS2='> ' + INVOCATION_ID=4bd1d29195c04fefb4252ca145e18115 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1450661 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/pbuilderrc_FwoO --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b1 --logfile b1/build.log openbabel_3.1.1+dfsg-11.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/pbuilderrc_XRuY --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b2 --logfile b2/build.log openbabel_3.1.1+dfsg-11.dsc' + SUDO_GID=111 + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos1-amd64 6.1.0-28-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.119-1 (2024-11-22) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.11.5+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.11.5-1~bpo12+1 (2024-11-11) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3974561/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -699,7 +731,7 @@ Get: 532 http://deb.debian.org/debian unstable/main amd64 texlive-latex-recommended all 2024.20241115-1 [8757 kB] Get: 533 http://deb.debian.org/debian unstable/main amd64 texlive-pictures all 2024.20241115-1 [17.0 MB] Get: 534 http://deb.debian.org/debian unstable/main amd64 texlive-latex-extra all 2024.20241115-1 [24.6 MB] -Fetched 434 MB in 43s (10.0 MB/s) +Fetched 434 MB in 51s (8539 kB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libapparmor1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19965 files and directories currently installed.) @@ -2419,8 +2451,8 @@ Setting up tzdata (2024b-3) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Nov 25 08:21:14 UTC 2024. -Universal Time is now: Mon Nov 25 08:21:14 UTC 2024. +Local time is now: Sun Dec 28 15:35:03 UTC 2025. +Universal Time is now: Sun Dec 28 15:35:03 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libboost-atomic1.83.0:amd64 (1.83.0-3.2+b1) ... @@ -2916,7 +2948,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-11_source.changes +I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-11_source.changes dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-11 dpkg-buildpackage: info: source distribution unstable @@ -3142,8 +3178,8 @@ -- Found Perl: /usr/bin/perl (found version "5.40.0") -- Found PerlLibs: /usr/lib/x86_64-linux-gnu/libperl.so.5.40 (found version "5.40.0") -- Perl bindings will be compiled --- Configuring done (8.5s) --- Generating done (0.6s) +-- Configuring done (18.6s) +-- Generating done (1.2s) CMake Warning: Manually-specified variables were not used by the project: @@ -3158,7 +3194,7 @@ debian/rules override_dh_auto_build make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_build - cd builddir && make -j20 "INSTALL=install --strip-program=true" VERBOSE=1 + cd builddir && make -j42 "INSTALL=install --strip-program=true" VERBOSE=1 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/reproducible-path/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks @@ -3170,54 +3206,97 @@ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/descriptor.cpp.o -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o +[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp +[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o +[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/pointgroup.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/query.cpp.o -MF CMakeFiles/openbabel.dir/query.cpp.o.d -o CMakeFiles/openbabel.dir/query.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rand.cpp.o -MF CMakeFiles/openbabel.dir/rand.cpp.o.d -o CMakeFiles/openbabel.dir/rand.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rand.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/reactionfacade.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -3232,14 +3311,26 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21: +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/residue.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/residue.cpp.o -MF CMakeFiles/openbabel.dir/residue.cpp.o.d -o CMakeFiles/openbabel.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/residue.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -3254,8 +3345,22 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ring.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:48: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3264,15 +3369,13 @@ from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:20: + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:37: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:19: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3282,45 +3385,26 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/griddata.cpp -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/kekulize.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/kekulize.cpp.o -MF CMakeFiles/openbabel.dir/kekulize.cpp.o.d -o CMakeFiles/openbabel.dir/kekulize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/kekulize.cpp -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/locale.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/locale.cpp.o -MF CMakeFiles/openbabel.dir/locale.cpp.o.d -o CMakeFiles/openbabel.dir/locale.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/locale.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:31: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/builder.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/bond.h:31, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/query.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/matrix.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/matrix.cpp.o -MF CMakeFiles/openbabel.dir/matrix.cpp.o.d -o CMakeFiles/openbabel.dir/matrix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/matrix.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -MF CMakeFiles/openbabel.dir/mcdlutil.cpp.o.d -o CMakeFiles/openbabel.dir/mcdlutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/molchrg.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/molchrg.cpp.o -MF CMakeFiles/openbabel.dir/molchrg.cpp.o.d -o CMakeFiles/openbabel.dir/molchrg.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/molchrg.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obconversion.cpp.o -MF CMakeFiles/openbabel.dir/obconversion.cpp.o.d -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:27: @@ -3334,11 +3418,11 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obiter.cpp +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3347,117 +3431,66 @@ from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:37: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ring.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotamer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotor.cpp.o -MF CMakeFiles/openbabel.dir/rotor.cpp.o.d -o CMakeFiles/openbabel.dir/rotor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotor.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/bond.h:31, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/query.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/spectrophore.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/spectrophore.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tautomer.cpp.o -MF CMakeFiles/openbabel.dir/tautomer.cpp.o.d -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp -[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp +[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/typer.cpp +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/confsearch.cpp.o -MF CMakeFiles/openbabel.dir/confsearch.cpp.o.d -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o +cd 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:19: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/builder.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:23: +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/confsearch.cpp.o -MF CMakeFiles/openbabel.dir/confsearch.cpp.o.d -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -3475,68 +3508,43 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/transform3d.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/conformersearch.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/transform3d.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/vector3.cpp -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/align.cpp.o -MF CMakeFiles/openbabel.dir/math/align.cpp.o.d -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/align.cpp.o -MF CMakeFiles/openbabel.dir/math/align.cpp.o.d -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); - | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/stl_function.h:1435: -/usr/include/c++/14/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); - | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetraplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o @@ -3561,10 +3569,38 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetrahedral.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o -MF CMakeFiles/openbabel.dir/stereo/perception.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/conformersearch.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:20: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/facade.cpp [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); + | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/stl_function.h:1435: +/usr/include/c++/14/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); + | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:29: @@ -3618,143 +3654,335 @@ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 15%] Built target openbabel make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake "--color=" make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend +make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend +make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_forcefields.dir/DependInfo.cmake "--color=" -make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend -make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend +make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake "--color=" -make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend -make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend +make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake "--color=" -make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend +make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend +make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake "--color=" -make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake "--color=" -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake "--color=" -make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build -make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend +make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend +make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend +make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend +make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend +make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend +make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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+make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build +make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build +make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp -[ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o +make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build +make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build +make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build +make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build +make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build -make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -[ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -[ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -[ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp -make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build +make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build +make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build +make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build +make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build +make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build +make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build +[ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o +[ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o +[ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o +make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build +[ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp +make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 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src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build +[ 15%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o +make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build +[ 15%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build +[ 16%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o +[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread 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src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o 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-D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp +[ 20%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp +[ 20%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o +[ 20%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp -[ 19%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp -[ 19%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp -[ 19%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp +[ 20%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: +[ 20%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp +[ 20%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp +[ 20%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp +[ 20%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp +[ 20%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o +[ 20%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o +[ 20%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp +[ 20%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o +[ 20%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o +[ 20%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp +[ 22%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o +[ 22%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp +[ 22%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp +[ 23%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o +[ 23%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp +[ 23%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o +[ 23%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o +[ 23%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp +[ 24%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp +[ 24%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp +[ 24%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o +[ 24%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3770,8 +3998,7 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3785,36 +4012,25 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3828,16 +4044,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:21: +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -3861,60 +4069,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3931,7 +4086,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3945,8 +4100,9 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3955,16 +4111,15 @@ from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20: + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3980,7 +4135,7 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3994,25 +4149,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4030,78 +4166,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp -[ 19%] Linking CXX shared module ../../lib/x86_64-linux-gnu/copyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/copyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 19%] Built target copyformat -make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp -[ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp -[ 20%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp -[ 20%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molreport.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/molreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 20%] Built target molreport -make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 20%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp -[ 20%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4115,11 +4183,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4127,92 +4194,16 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 20%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp -[ 22%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nulformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/14/cstdio:42, - from /usr/include/c++/14/ext/string_conversions.h:45, - from /usr/include/c++/14/bits/basic_string.h:4154, - from /usr/include/c++/14/string:54: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:21: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:70: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:29: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:35: warning: '%+d' directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] - 739 | snprintf(scharge, 3, "%+d", charge); - | ^~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] - 739 | snprintf(scharge, 3, "%+d", charge); - | ^~~~~ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:21: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 3 and 7 bytes into a destination of size 3 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4226,10 +4217,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/nulformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4239,42 +4230,14 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Built target nulformat -make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 23%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MNAformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 -[ 23%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp -make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" -[ 23%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_fingerprints.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4284,64 +4247,21 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp -make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 23%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_fingerprints.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/MNAformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 23%] Built target plugin_fingerprints -make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend -[ 23%] Built target MNAformat -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake "--color=" -make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 23%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp -[ 24%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 24%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_descriptors.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 -[ 24%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4349,25 +4269,13 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_descriptors.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 24%] Built target plugin_descriptors -make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake "--color=" -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, @@ -4378,15 +4286,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 25%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4400,12 +4303,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4419,36 +4320,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); - | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/stl_function.h:1435: -/usr/include/c++/14/backward/binders.h:136:5: note: declared here - 136 | bind1st(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:587:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 587 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); - | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/backward/binders.h:136:5: note: declared here - 136 | bind1st(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 26%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4465,7 +4340,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp:34: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4479,12 +4354,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 26%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp -[ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/titleformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4494,52 +4367,26 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/asciiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/titleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target titleformat -make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/asciiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 26%] Built target asciiformat -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp -[ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/painterformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 -[ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mol2format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4547,24 +4394,16 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp -[ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/textformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/textformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/painterformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp:34: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4578,125 +4417,40 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 27%] Built target textformat -[ 27%] Built target painterformat -make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mol2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake "--color=" -[ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -[ 27%] Built target mol2format -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp -make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build -[ 27%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 27%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp -[ 27%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/reportformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 -[ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp -[ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pngformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 -[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/reportformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target reportformat -make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/confabreport.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 -[ 28%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pngformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] - 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, - | ^~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] - 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, - | ^~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/14/cstdio:42, - from /usr/include/c++/14/ext/string_conversions.h:45, - from /usr/include/c++/14/bits/basic_string.h:4154, - from /usr/include/c++/14/string:54, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/iomanip:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 28%] Built target pngformat -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake "--color=" -[ 28%] Built target pdbformat -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build -make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/confabreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); + | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/stl_function.h:1435: +/usr/include/c++/14/backward/binders.h:136:5: note: declared here + 136 | bind1st(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:587:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 587 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); + | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/backward/binders.h:136:5: note: declared here + 136 | bind1st(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4710,49 +4464,35 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp -[ 28%] Built target confabreport -make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake "--color=" -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp -[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4762,31 +4502,26 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:29: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/svgformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 -make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake "--color=" -[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4800,31 +4535,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 29%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:15: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/svgformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Built target svgformat -make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4834,19 +4548,13 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4860,54 +4568,33 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/povrayformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 -[ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp -[ 30%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/povrayformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +In file included from /usr/include/c++/14/functional:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 30%] Built target povrayformat -make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 30%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4917,31 +4604,30 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acesformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 -[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/inchiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/functional:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:16: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 30%] Built target acesformat -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp: In member function 'virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:668:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 668 | bind2nd(less_equal(), 0)) || @@ -4968,16 +4654,99 @@ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 31%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o +[ 24%] Linking CXX shared module ../../lib/x86_64-linux-gnu/copyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/copyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/inchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 24%] Linking CXX shared module ../../lib/x86_64-linux-gnu/titleformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 +[ 25%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nulformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 +[ 25%] Built target copyformat +[ 25%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp +[ 26%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp +[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/nulformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp +[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/textformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 +[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pngformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 +[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhiaimsformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 +[ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dmolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 +[ 29%] Built target titleformat +[ 29%] Built target nulformat +[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o +[ 29%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); + | ^ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/14/cstdio:42, + from /usr/include/c++/14/ext/string_conversions.h:45, + from /usr/include/c++/14/bits/basic_string.h:4154, + from /usr/include/c++/14/string:54: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:21: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:70: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); + | ^ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:29: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:35: warning: '%+d' directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] + 739 | snprintf(scharge, 3, "%+d", charge); + | ^~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] + 739 | snprintf(scharge, 3, "%+d", charge); + | ^~~~~ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:21: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 3 and 7 bytes into a destination of size 3 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4985,41 +4754,72 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time 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-Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp -[ 31%] Linking CXX shared module ../../lib/x86_64-linux-gnu/daltonformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 -[ 31%] Built target inchiformat -make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp +[ 30%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp +[ 30%] Built target textformat +[ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5029,18 +4829,45 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/castepformat.so +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/daltonformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/dmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/reportformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/castepformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 -[ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19: +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/aoforceformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 +[ 30%] Built target reportformat +[ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/painterformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 +[ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MNAformat.so +[ 30%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/abinitformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 +[ 30%] Built target dmolformat +[ 30%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5048,17 +4875,27 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17: + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5072,39 +4909,42 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/castepformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 33%] Built target castepformat -make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/abinitformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 -[ 33%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/daltonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/painterformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/MNAformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/castepformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/aoforceformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 30%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp +[ 30%] Built target MNAformat +[ 30%] Built target aoforceformat +[ 30%] Built target castepformat +make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend +make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend +make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5114,57 +4954,111 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake "--color=" +[ 30%] Built target daltonformat +[ 30%] Built target painterformat +make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dmolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/abinitformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/aoforceformat.so -[ 34%] Built target abinitformat -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 -make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build +make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build +make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build +make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build +make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/dmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acesformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp -[ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhiaimsformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 -[ 34%] Built target dmolformat -make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend -[ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp +make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build +make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o +[ 31%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/abinitformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp +[ 31%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o +[ 31%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o +[ 32%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 32%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/aoforceformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 32%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o +[ 32%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp +[ 32%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: +make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build +[ 32%] Built target abinitformat +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5172,46 +5066,57 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Built target aoforceformat -make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fhiaimsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 33%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o +[ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o +[ 33%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target fhiaimsformat -make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend +[ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/povrayformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 +[ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/confabreport.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 +[ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/svgformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 +[ 34%] Built target acesformat +make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build +make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: +[ 35%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5225,12 +5130,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5247,7 +5150,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5261,12 +5164,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crystal09format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5280,8 +5181,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5289,73 +5190,39 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crystal09format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/povrayformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target crystal09format -make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake "--color=" -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2865 | snprintf(tcount, 10, "%d", hcount); - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/14/cstdio:42, - from /usr/include/c++/14/ext/string_conversions.h:45, - from /usr/include/c++/14/bits/basic_string.h:4154, - from /usr/include/c++/14/string:54: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2857 | snprintf(tcount, 10, "%d", i); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ +make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/confabreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp -[ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/adfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/adfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/svgformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o +[ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/asciiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target adfformat -make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake "--color=" +[ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crystal09format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build +make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp -[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/hinformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17: +[ 36%] Built target svgformat +make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend +[ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp +[ 36%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5365,41 +5232,22 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 38%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausszmatformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/hinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 38%] Built target hinformat -make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" -make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausszmatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Built target povrayformat +[ 36%] Built target confabreport +make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend +make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 38%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp -[ 38%] Built target gausszmatformat -make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend -[ 39%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake "--color=" -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake "--color=" +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5409,25 +5257,21 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build +make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 39%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp -[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/jaguarformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 -[ 39%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp -[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fchkformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 +[ 36%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5441,18 +5285,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/jaguarformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fchkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gulpformat.so -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 -[ 39%] Built target fchkformat -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5462,28 +5298,22 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 39%] Built target jaguarformat -[ 39%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5493,39 +5323,72 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 39%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o +[ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mol2format.so +[ 36%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 +[ 36%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gulpformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/asciiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crystal09format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp -[ 40%] Built target gulpformat -make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_descriptors.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 +[ 36%] Built target crystal09format +make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build +make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp:18: +[ 36%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5535,14 +5398,14 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5556,42 +5419,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdlformat.so -[ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pwscfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 -[ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molproformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 535 | std::bind2nd(std::not_equal_to(), 0.0)); - | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/stl_function.h:1435: -/usr/include/c++/14/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:589:36: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = divides; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 589 | std::bind2nd(std::divides(), max / 100.0)); - | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/molproformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5605,44 +5436,34 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mdlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Built target molproformat -[ 40%] Built target mdlformat -make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 36%] Built target asciiformat make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pwscfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Built target pwscfformat -make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mol2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o +[ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fchkformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 +[ 36%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o +[ 36%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp -[ 40%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp -[ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausscubeformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 -[ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/turbomoleformat.so -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp +[ 36%] Built target mol2format +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5652,15 +5473,15 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 +make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5677,7 +5498,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5691,49 +5512,108 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/turbomoleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_descriptors.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Built target turbomoleformat +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp +[ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/adfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/hinformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausscubeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Built target gausscubeformat +[ 37%] Built target plugin_descriptors make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend +[ 38%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fchkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xsfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 -[ 41%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o +[ 38%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xsfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp -[ 41%] Built target xsfformat +[ 38%] Built target fchkformat make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 535 | std::bind2nd(std::not_equal_to(), 0.0)); + | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/stl_function.h:1435: +/usr/include/c++/14/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:589:36: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = divides; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 589 | std::bind2nd(std::divides(), max / 100.0)); + | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ +[ 39%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o +[ 39%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp -[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/zindoformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/hinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausscubeformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 +[ 39%] Built target hinformat +make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/adfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 +[ 40%] Built target adfformat +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] + 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, + | ^~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] + 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, + | ^~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/14/cstdio:42, + from /usr/include/c++/14/ext/string_conversions.h:45, + from /usr/include/c++/14/bits/basic_string.h:4154, + from /usr/include/c++/14/string:54, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/iomanip:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5747,13 +5627,16 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smilesformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 -[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/qchemformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 +[ 40%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp +[ 40%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp +[ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pwscfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5767,48 +5650,45 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 42%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_forcefields.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/zindoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target zindoformat -make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake "--color=" -[ 42%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/smilesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 42%] Built target smilesformat -make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake "--color=" +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausscubeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/qchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp -[ 43%] Built target qchemformat +[ 40%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp +[ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/jaguarformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5822,30 +5702,26 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp -[ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessformat.so -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: +[ 40%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o +[ 40%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_fingerprints.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 +[ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausszmatformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 +[ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/turbomoleformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5859,12 +5735,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/APIInterface.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5878,23 +5752,35 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_forcefields.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Built target plugin_forcefields -make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build +make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Built target gamessformat -make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend +[ 42%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp +[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/inchiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 +[ 42%] Built target gausscubeformat +[ 42%] Built target pdbformat +make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend +[ 42%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5908,40 +5794,93 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 44%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/turbomoleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pwscfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/jaguarformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gausszmatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_fingerprints.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Built target pwscfformat +make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake "--color=" +[ 42%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o +[ 42%] Built target turbomoleformat +make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build +make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o +[ 43%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp +[ 43%] Built target plugin_fingerprints +[ 43%] Built target jaguarformat +[ 43%] Built target gausszmatformat make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend +make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend +make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake "--color=" -[ 45%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build +make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gulpformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 +[ 44%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o +[ 44%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp -[ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/siestaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 -[ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/CSRformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 -[ 46%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mopacformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp +[ 44%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xsfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 +[ 44%] Built target inchiformat +make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake "--color=" +[ 45%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5955,11 +5894,23 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/CSRformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gulpformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 45%] Built target gulpformat +make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend +[ 46%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5973,43 +5924,62 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target CSRformat -make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 47%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/siestaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 46%] Linking CXX shared module ../../lib/x86_64-linux-gnu/APIInterface.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 +[ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/zindoformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 +[ 47%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp +[ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp +[ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molproformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xsfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 47%] Built target xsfformat +make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 47%] Built target mopacformat -make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" -[ 47%] Built target siestaformat -make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake "--color=" +[ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/CSRformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build +make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6023,16 +5993,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 47%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 47%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6050,14 +6012,20 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/alchemyformat.so -[ 49%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 -[ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/PQSformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 -[ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6075,18 +6043,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gaussformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 -[ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/amberformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 -[ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/balstformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 -[ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nwchemformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6100,94 +6060,61 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/alchemyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 50%] Built target alchemyformat -make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake 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/usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp +[ 47%] Built target APIInterface make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/balstformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 51%] Built target nwchemformat +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 47%] Built target zindoformat +make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend +[ 47%] Built target molproformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend -[ 51%] Built target balstformat -make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend +[ 47%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake "--color=" -[ 51%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp -[ 51%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 51%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp -[ 51%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o +[ 47%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6196,8 +6123,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/boxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6215,6 +6142,33 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/CSRformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/qchemformat.so +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 47%] Built target CSRformat +[ 47%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp +[ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/qchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp +[ 47%] Built target qchemformat +make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/PQSformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 +[ 48%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6235,7 +6189,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6249,10 +6203,20 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6266,20 +6230,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/boxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/bgfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 +[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/amberformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 +[ 48%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6297,19 +6251,43 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 51%] Built target boxformat -make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake "--color=" +[ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/alchemyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/PQSformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 50%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 32 | struct Order : public std::binary_function, std::pair, bool> + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 50%] Built target PQSformat +[ 50%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp +[ 50%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/amberformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/alchemyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6323,77 +6301,108 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/vaspformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 -make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend +[ 51%] Built target amberformat +[ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acrformat.so +[ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/siestaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 +make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake "--color=" +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build +make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacaoformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/bgfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/vaspformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target vaspformat +[ 52%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp +make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend +[ 52%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o +[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/boxformat.so +[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/balstformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target bgfformat -make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp +[ 52%] Built target alchemyformat +make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake "--color=" +[ 52%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o [ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacheformat.so -[ 52%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacaoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/acrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/boxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/siestaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target cacaoformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacheformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/balstformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacaoformat.so +[ 52%] Built target boxformat +[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 +[ 52%] Built target cacheformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake "--color=" -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/orcaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemtoolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 -[ 52%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cccformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: +[ 52%] Built target balstformat +make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend +make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake "--color=" +[ 52%] Built target siestaformat +[ 52%] Built target acrformat +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build +make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend +make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6403,39 +6412,15 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacheformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chem3dformat.so -[ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/carformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 -[ 53%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -[ 53%] Built target cacheformat -make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend +[ 52%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6445,70 +6430,38 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/orcaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemtoolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cccformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 53%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp -[ 53%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build -[ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessukformat.so -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 -[ 53%] Built target chemtoolformat -make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend -[ 53%] Built target cccformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" -make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend -[ 54%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -/build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 32 | struct Order : public std::binary_function, std::pair, bool> - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -[ 54%] Built target orcaformat -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" -[ 54%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o +[ 53%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp +[ 53%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp +[ 53%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp +[ 53%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6522,45 +6475,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/carformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Linking CXX shared module ../../lib/x86_64-linux-gnu/maeformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chem3dformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessukformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 54%] Built target chem3dformat -make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Built target carformat -make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake "--color=" -[ 54%] Built target gamessukformat -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 55%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawct.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 -[ 56%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp -[ 56%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6570,28 +6486,14 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 56%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6605,10 +6507,30 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake "--color=" +[ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chem3dformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 +[ 54%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawct.so +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build +[ 55%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 55%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cccformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6622,9 +6544,12 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 55%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6632,16 +6557,26 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chem3dformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawct.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cacaoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/carformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6655,22 +6590,41 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/maeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawct.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target maeformat -make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend -[ 56%] Built target chemdrawct -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake "--color=" -make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake "--color=" +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2865 | snprintf(tcount, 10, "%d", hcount); + | ^ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/14/cstdio:42, + from /usr/include/c++/14/ext/string_conversions.h:45, + from /usr/include/c++/14/bits/basic_string.h:4154, + from /usr/include/c++/14/string:54: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2857 | snprintf(tcount, 10, "%d", i); + | ^ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6684,33 +6638,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp -[ 57%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6727,20 +6658,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6754,12 +6672,21 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crkformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 +[ 56%] Built target chem3dformat +make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend +[ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/bgfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 +[ 56%] Built target gamessformat +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" +[ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemtoolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6767,114 +6694,80 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cssrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 -[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/featformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 -[ 59%] Built target crkformat -make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend +[ 56%] Built target cacaoformat +[ 56%] Built target chemdrawct +make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend +make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cssrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fhformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target cssrformat -[ 59%] Built target fhformat -[ 59%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp +make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build +make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/featformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target featformat -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend +make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cccformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp -[ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fingerprintformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 -[ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/freefracformat.so -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gromos96format.so -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fpsformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake "--color=" +[ 56%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp +[ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mopacformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fingerprintformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 57%] Built target cccformat +make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend +[ 58%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp +[ 58%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o +[ 58%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp -[ 61%] Built target fingerprintformat -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp +make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake "--color=" -[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/ghemicalformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 -[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cofformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 58%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/carformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 58%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6888,109 +6781,72 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 61%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fpsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gromos96format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 58%] Built target carformat +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemtoolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/bgfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mopacformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target fpsformat +make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake "--color=" +[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nwchemformat.so +[ 58%] Built target chemtoolformat make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake "--color=" -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp:15: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build +[ 58%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target gromos96format -make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend -[ 61%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o +[ 58%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp +[ 58%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp +make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake "--color=" +[ 58%] Built target bgfformat +[ 58%] Built target mopacformat +make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend +make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o +[ 58%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/freefracformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/ghemicalformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cofformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target fastaformat -make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend -[ 61%] Built target ghemicalformat -[ 61%] Built target cofformat -make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend -make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build -make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target freefracformat -make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend -[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/exyzformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 -[ 61%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -[ 61%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp +[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gaussformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 +[ 58%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o +[ 58%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp -[ 61%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7004,14 +6860,12 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastsearchformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/exyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/nwchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7025,36 +6879,27 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 62%] Built target exyzformat -make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 58%] Built target nwchemformat +make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 62%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7068,8 +6913,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7079,14 +6926,14 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7100,9 +6947,13 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7110,16 +6961,18 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27: + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 58%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7133,51 +6986,42 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastsearchformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Built target fastsearchformat -make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake "--color=" -[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MCDLformat.so +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gaussformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp -[ 62%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:26: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/MCDLformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Built target MCDLformat -make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend +[ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/featformat.so +[ 59%] Built target gaussformat +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 +make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake "--color=" -[ 62%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build +make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp +[ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cssrformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 +[ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gromos96format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7185,20 +7029,19 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21: + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpqcformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 -[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpdformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 -[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmodformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: +[ 60%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/featformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7206,14 +7049,16 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7223,39 +7068,43 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dlpolyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 -[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msmsformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpqcformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mpqcformat -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend +[ 60%] Built target featformat +make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gromos96format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cssrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mmodformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp -[ 63%] Built target mmodformat -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake "--color=" +[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build +make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build +make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 60%] Built target cssrformat +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7269,59 +7118,39 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/dlpolyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 63%] Built target mpdformat -[ 63%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" -[ 63%] Built target dlpolyformat -make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msmsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 64%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 +[ 60%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o +[ 60%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp +[ 60%] Built target gromos96format +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend +[ 60%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target msmsformat -make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend +[ 60%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake "--color=" -[ 64%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend +[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crkformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp -[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/groformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target msiformat -make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fhformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp +[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 +[ 61%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7335,16 +7164,28 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/groformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 61%] Built target fhformat +make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend +[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fingerprintformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 +make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target groformat -make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build +make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7352,34 +7193,35 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 62%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o +[ 62%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp +[ 62%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:28: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7396,7 +7238,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7405,11 +7247,21 @@ from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:17: + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/crkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/orcaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 +[ 62%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_ops.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 +[ 62%] Built target fastaformat +make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7427,30 +7279,40 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend +[ 62%] Built target crkformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build +make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake "--color=" -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/outformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 +[ 62%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o +[ 62%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fingerprintformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/opendxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 +[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/freefracformat.so +[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fpsformat.so +[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpqcformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 +[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/exyzformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 +[ 63%] Built target fingerprintformat +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend +[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/ghemicalformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7464,177 +7326,190 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/outformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:28: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/freefracformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fpsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/orcaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpqcformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target outformat +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_ops.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/exyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpdformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 63%] Built target fpsformat +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake "--color=" +[ 63%] Built target mpqcformat make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp +make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake "--color=" +[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/vaspformat.so +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/opendxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp -[ 65%] Built target opendxformat -make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pcmodelformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o +[ 64%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o +[ 64%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp +[ 64%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pointcloudformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lmpdatformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/14/cstdio:42, - from /usr/include/c++/14/ext/string_conversions.h:45, - from /usr/include/c++/14/bits/basic_string.h:4154, - from /usr/include/c++/14/string:54: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] - 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); - | ^~~~ ~~~ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/shelxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 +[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmodformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 +[ 65%] Built target freefracformat +[ 65%] Built target orcaformat +make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend +make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:28: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/posformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lmpdatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Built target plugin_ops +make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 65%] Built target lmpdatformat -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pcmodelformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mmodformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target pcmodelformat -[ 65%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pointcloudformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 66%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lpmdformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/vaspformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/ghemicalformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/shelxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mpdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/14/cstdio:42, - from /usr/include/c++/14/ext/string_conversions.h:45, - from /usr/include/c++/14/bits/basic_string.h:4154, - from /usr/include/c++/14/string:54: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:15: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:60: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:19: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target pointcloudformat -make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend +make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake "--color=" -[ 67%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -[ 67%] Built target shelxformat -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp +[ 65%] Built target vaspformat +[ 65%] Built target ghemicalformat make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend -[ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/moldenformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 +[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cofformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 +make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake "--color=" +[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msmsformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build +[ 65%] Built target mpdformat +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp +[ 66%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 67%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/posformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o +[ 66%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp +[ 67%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp +[ 67%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp +[ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7648,27 +7523,42 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 68%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp -[ 68%] Built target posformat -make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend +make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" +[ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastsearchformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build +make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 68%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lpmdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msmsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 68%] Built target lpmdformat -make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cofformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 68%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp +[ 68%] Built target msmsformat +make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake "--color=" +[ 68%] Built target cofformat +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mdlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/msiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7682,6 +7572,37 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 68%] Built target mmodformat +make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend +[ 68%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp +[ 68%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:28: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7699,15 +7620,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7721,12 +7637,15 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/moldenformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 68%] Built target mdlformat +[ 68%] Built target msiformat +make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend +make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Built target moldenformat -make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend -[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cifformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 +make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7745,17 +7664,17 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake "--color=" -[ 69%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_ops.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake "--color=" +[ 69%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/fastsearchformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7769,7 +7688,53 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/maeformat.so +[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessukformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); + | ^ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/14/cstdio:42, + from /usr/include/c++/14/ext/string_conversions.h:45, + from /usr/include/c++/14/bits/basic_string.h:4154, + from /usr/include/c++/14/string:54: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] + 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); + | ^~~~ ~~~ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +[ 69%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o +[ 69%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp +[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pcmodelformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7787,6 +7752,22 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 69%] Built target fastsearchformat +make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend +[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/outformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pcmodelformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/opendxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 +[ 70%] Built target pcmodelformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:26: @@ -7798,14 +7779,52 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmcifformat.so -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 70%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/gamessukformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 -[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdffformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 -[ 69%] Built target cifformat -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/outformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/maeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/shelxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/posformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 +[ 70%] Built target gamessukformat +make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake "--color=" +[ 70%] Built target maeformat +[ 70%] Built target outformat +make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pointcloudformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 +[ 70%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake "--color=" +[ 70%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=] 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } @@ -7824,10 +7843,13 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/groformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7841,125 +7863,117 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build +make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mmcifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 70%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:18: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/shelxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/opendxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/stlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 -[ 69%] Built target mmcifformat -make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_ops.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pointcloudformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); + | ^ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/14/cstdio:42, + from /usr/include/c++/14/ext/string_conversions.h:45, + from /usr/include/c++/14/bits/basic_string.h:4154, + from /usr/include/c++/14/string:54: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:15: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:60: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); + | ^ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:19: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xedformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 -[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/unichemformat.so +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/posformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 71%] Linking CXX shared module ../../lib/x86_64-linux-gnu/unichemformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 -[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/viewmolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 -[ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mdffformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 71%] Built target shelxformat +make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend +[ 71%] Built target opendxformat +make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pqrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 -[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/yasaraformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 -[ 70%] Built target mdffformat -[ 70%] Built target plugin_ops -make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend -make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/stlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg 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src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -[ 71%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp -make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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-Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/viewmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp +[ 72%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Built target xedformat -make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp +make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build +make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake "--color=" -[ 72%] Built target viewmolformat -make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 73%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o +[ 73%] Linking CXX shared module ../../lib/x86_64-linux-gnu/viewmolformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp +make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ +[ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xedformat.so In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/unichemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pqrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/yasaraformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xyzformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 -[ 72%] Built target pqrformat -[ 72%] Built target yasaraformat -make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake "--color=" -make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build -make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 74%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 +[ 74%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/groformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23: @@ -7971,19 +7985,36 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 74%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -[ 74%] Built target unichemformat -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build -make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp +[ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/stlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 +make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake "--color=" +[ 74%] Built target groformat +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 74%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o +[ 74%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time 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../../lib/x86_64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/unichemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lmpdatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 74%] Built target viewmolformat +[ 74%] Built target lmpdatformat +[ 74%] Built target xedformat +make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7997,61 +8028,43 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 74%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread 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../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 74%] Built target thermoformat -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend -[ 74%] Built target tinkerformat -make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake "--color=" +[ 74%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +[ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 74%] Built target unichemformat +make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rxnformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build -[ 75%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o -[ 75%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp -[ 75%] Built target xyzformat -make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend +make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake "--color=" -[ 75%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build +make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 76%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o +[ 75%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp +[ 75%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ @@ -8064,10 +8077,22 @@ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ +[ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/yasaraformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 +[ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smilesformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/stlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/tinkerformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 +[ 75%] Built target stlformat +make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8081,12 +8106,17 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rxnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 76%] Built target rxnformat -make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend +make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake "--color=" +[ 75%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_forcefields.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 +[ 75%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp +[ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdffformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 +[ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dlpolyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -8104,11 +8134,15 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/tinkerformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 76%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp +[ 75%] Built target tinkerformat +[ 75%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/yasaraformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/moldenformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: @@ -8125,10 +8159,23 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/smilesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 75%] Built target yasaraformat +make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake "--color=" +[ 75%] Built target smilesformat +make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8142,10 +8189,35 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xyzformat.so +[ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rxnformat.so +[ 75%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 76%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8154,36 +8226,47 @@ from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 76%] Linking CXX shared module ../../lib/x86_64-linux-gnu/thermoformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8197,6 +8280,11 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/mdffformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8210,132 +8298,96 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: +[ 76%] Built target mdffformat +make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 76%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 76%] Linking CXX executable ../bin/obabel -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 -[ 76%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smileyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obabel.dir/link.d CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel 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-Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 77%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rinchiformat.so -cd 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-lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 78%] Built target obenergy -[ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbqtformat.so -make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obconformer.dir/link.d CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rxnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp -[ 79%] Built target obconformer -make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend -[ 79%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o +[ 76%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake "--color=" +[ 76%] Built target moldenformat +make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend +[ 76%] Built target dlpolyformat +make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:37: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 76%] Built target plugin_forcefields +[ 76%] Built target rxnformat +make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend +[ 76%] Built target xyzformat +make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake "--color=" +make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp -[ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rsmiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 -[ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/wlnformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp 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/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbqtformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Built target pdbqtformat -make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" +[ 77%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp +[ 78%] Built target thermoformat +[ 78%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o +[ 79%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lpmdformat.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 79%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build +[ 78%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 +[ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pqrformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 +make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp +[ 79%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 79%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp +[ 79%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:37: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:35: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:35: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:30: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pqrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/lpmdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 79%] Built target pqrformat +make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:32: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:30: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/rsmiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools 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-isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp +make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp +[ 80%] Linking CXX executable ../bin/obenergy +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 +make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake "--color=" +[ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmcifformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 +make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 80%] Built target lpmdformat +make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend +[ 80%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawcdx.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 -[ 80%] Built target rsmiformat -make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/wlnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Built target wlnformat -make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build +make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp -make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake "--color=" +[ 80%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build +make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obabel.dir/link.d CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp -[ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xmlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawcdx.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 81%] Built target chemdrawcdx -make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend -[ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/png2format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: +[ 80%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o +[ 80%] Built target obabel +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp +make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:28: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 81%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp -[ 81%] Linking CXX executable ../bin/obminimize -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/png2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cdxmlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 82%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchem.so -[ 82%] Built target png2format -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 -make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake "--color=" -[ 82%] Linking CXX executable ../bin/obfitall -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 -[ 82%] Built target xmlformat -make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp +[ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rinchiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43: @@ -8554,105 +8616,19 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cdxmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp -[ 82%] Linking CXX executable ../bin/obprobe -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 -[ 83%] Linking CXX executable ../bin/obprop -[ 83%] Linking CXX executable ../bin/obmm -cd 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o 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/build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake "--color=" +make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 81%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o +[ 81%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o cd 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file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp -[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Linking CXX executable ../bin/obrotamer -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 -[ 85%] Linking CXX executable ../bin/obtautomer +make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 83%] Linking CXX executable ../bin/obtautomer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 +[ 83%] Linking CXX executable 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" +[ 86%] Linking CXX executable ../bin/obprop +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:33: @@ -8771,36 +8782,17 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 85%] Built target obrotate -make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp -[ 85%] Linking CXX executable ../bin/obthermo -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 -[ 85%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +[ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cdxmlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 +[ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/wlnformat.so +[ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smileyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 +[ 86%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30: @@ -8817,40 +8809,9 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 86%] Built target obsym +[ 86%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: @@ -8864,63 +8825,53 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrotamer.dir/link.d CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obtautomer.dir/link.d CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/xmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o 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-D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obconformer.dir/link.d CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obminimize.dir/link.d CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgen.dir/link.d CMakeFiles/obgen.dir/obgen.cpp.o -o ../bin/obgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obthermo.dir/link.d CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obfitall.dir/link.d CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target obrotamer -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend -[ 85%] Built target obtautomer -[ 85%] Built target obthermo -[ 86%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp -[ 86%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obprop.dir/link.d CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 86%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.12 -I/usr/lib/x86_64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pubchem.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obfit.dir/link.d CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obtautomer.dir/link.d CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 86%] Linking CXX executable ../bin/obmm +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 [ 86%] Linking CXX executable ../bin/obgrep cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 +[ 86%] Built target obminimize +[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp +[ 86%] Built target obtautomer +[ 86%] Built target obfitall +[ 86%] Built target obfit [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp -[ 86%] Linking CXX executable ../bin/obdistgen -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgrep.dir/link.d CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 86%] Built target obgrep -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o +[ 87%] Linking CXX executable ../bin/obthermo +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp -[ 86%] Linking CXX executable ../bin/roundtrip -[ 86%] Linking CXX executable ../bin/test_inchiwrite -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp +[ 87%] Built target obgen +[ 87%] Built target obprop +[ 87%] Built target xmlformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8930,10 +8881,51 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 87%] Built target obconformer +[ 87%] Built target MCDLformat +[ 87%] Built target pubchem +[ 87%] Linking CXX executable ../bin/obprobe +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp +[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o +[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/wlnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 88%] Linking CXX executable ../bin/obrotate +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/smileyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cdxmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgrep.dir/link.d CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 88%] Linking CXX executable ../bin/obrotamer +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obmm.dir/link.d CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 89%] Built target obgrep +[ 89%] Built target smileyformat +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp +[ 89%] Linking CXX executable ../bin/test_inchiwrite +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -8951,44 +8943,42 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 86%] Linking CXX executable ../bin/obrms -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obdistgen.dir/link.d CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 89%] Built target obmm +[ 89%] Built target cdxmlformat +[ 89%] Built target wlnformat +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obprobe.dir/link.d CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obthermo.dir/link.d CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp -[ 86%] Built target obdistgen -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp -[ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemkinformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/stdexcept:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/roundtrip.dir/link.d CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 87%] Built target roundtrip -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp +[ 90%] Built target obprobe +[ 90%] Linking CXX executable ../bin/roundtrip +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrotate.dir/link.d CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrotamer.dir/link.d CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 90%] Built target obthermo +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o +[ 90%] Linking CXX executable ../bin/obdistgen +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 +[ 90%] Built target obrotamer +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/test_inchiwrite.dir/link.d CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 87%] Linking CXX executable ../bin/obspectrophore -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9002,11 +8992,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Built target test_inchiwrite In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9020,10 +9009,16 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 90%] Built target test_inchiwrite +[ 90%] Built target obrotate +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9037,10 +9032,14 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/roundtrip.dir/link.d CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obdistgen.dir/link.d CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9054,20 +9053,12 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 88%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrms.dir/link.d CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemkinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 88%] Built target chemkinformat -[ 88%] Built target obrms -[ 88%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp +[ 91%] Built target roundtrip +[ 91%] Built target obdistgen +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9085,23 +9076,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -[ 89%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlreactformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp -[ 89%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_charges.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obspectrophore.dir/link.d CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 89%] Built target obspectrophore -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9115,111 +9093,57 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdoodlejsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlreactformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 89%] Built target chemdoodlejsonformat -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:18: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:79: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_delete_dummy(PyObject*, PyObject*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:72: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21939:34: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21939 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; - | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Built target cmlreactformat -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/stdexcept:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:25: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp -[ 90%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchemjsonformat.so In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9233,11 +9157,12 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 +[ 91%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cifformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9264,20 +9189,20 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/wx-3.2/wx/stringimpl.h:66, - from /usr/include/wx-3.2/wx/unichar.h:15, - from /usr/include/wx-3.2/wx/strvararg.h:19, - from /usr/include/wx-3.2/wx/string.h:37, - from /usr/include/wx-3.2/wx/memory.h:15, - from /usr/include/wx-3.2/wx/object.h:19, - from /usr/include/wx-3.2/wx/tokenzr.h:14, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -9298,8 +9223,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26: @@ -9316,7 +9239,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9330,17 +9253,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pubchemjsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 90%] Built target pubchemjsonformat -[ 90%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9371,15 +9287,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9397,18 +9304,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 91%] Built target cmlformat -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_charges.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp -[ 91%] Built target plugin_charges -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp +[ 91%] Linking CXX executable ../bin/obrms +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9426,84 +9323,35 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:3: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:1: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:3: + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:1: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/stdexcept:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9517,10 +9365,15 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 91%] Built target cifformat +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9534,10 +9387,50 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp +[ 92%] Linking CXX executable ../bin/obspectrophore +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obrms.dir/link.d CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp +[ 92%] Built target obrms +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obspectrophore.dir/link.d CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 94%] Built target obspectrophore +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp +[ 94%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawcdx.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp +[ 94%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbqtformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9551,16 +9444,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9574,10 +9461,14 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdrawcdx.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 94%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlreactformat.so +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9591,37 +9482,34 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/wx-3.2/wx/stringimpl.h:66, - from /usr/include/wx-3.2/wx/unichar.h:15, - from /usr/include/wx-3.2/wx/strvararg.h:19, - from /usr/include/wx-3.2/wx/string.h:37, - from /usr/include/wx-3.2/wx/memory.h:15, - from /usr/include/wx-3.2/wx/object.h:19, - from /usr/include/wx-3.2/wx/tokenzr.h:14, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19: + from /usr/include/c++/14/stdexcept:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp +[ 94%] Built target chemdrawcdx +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pdbqtformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 94%] Built target pdbqtformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, @@ -9632,14 +9520,14 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, @@ -9650,30 +9538,23 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9687,60 +9568,66 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:28: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlreactformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 95%] Built target cmlreactformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:28: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:27: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:25: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9748,20 +9635,22 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:26: + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); - | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -9783,7 +9672,7 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:13: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9793,35 +9682,40 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:10: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:13: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:25: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:10: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30: @@ -9838,21 +9732,26 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: + from /usr/include/wx-3.2/wx/stringimpl.h:66, + from /usr/include/wx-3.2/wx/unichar.h:15, + from /usr/include/wx-3.2/wx/strvararg.h:19, + from /usr/include/wx-3.2/wx/string.h:37, + from /usr/include/wx-3.2/wx/memory.h:15, + from /usr/include/wx-3.2/wx/object.h:19, + from /usr/include/wx-3.2/wx/tokenzr.h:14, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -9873,37 +9772,49 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:25: +In file included from /usr/include/c++/14/string:49, + from /usr/include/wx-3.2/wx/stringimpl.h:66, + from /usr/include/wx-3.2/wx/unichar.h:15, + from /usr/include/wx-3.2/wx/strvararg.h:19, + from /usr/include/wx-3.2/wx/string.h:37, + from /usr/include/wx-3.2/wx/memory.h:15, + from /usr/include/wx-3.2/wx/object.h:19, + from /usr/include/wx-3.2/wx/tokenzr.h:14, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9913,13 +9824,13 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9929,11 +9840,10 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/istream:40, from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:30: @@ -9950,7 +9860,44 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:18: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:79: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_delete_dummy(PyObject*, PyObject*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:72: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21939:34: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21939 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: @@ -9964,18 +9911,23 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp +[ 98%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32: @@ -9992,86 +9944,131 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; + | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemdoodlejsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 99%] Built target chemdoodlejsonformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:33: @@ -10088,16 +10085,36 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -std=gnu++11 -fPIE -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 99%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemkinformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -10117,29 +10134,48 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:25: +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/chemkinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); + | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 99%] Linking CXX executable ../../bin/obgui -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 +[ 99%] Built target chemkinformat [ 99%] Linking CXX executable ../bin/test_runner cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgui.dir/link.d CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/x86_64-linux-gnu -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 +[ 99%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchemjsonformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 99%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/pubchemjsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 99%] Built target obgui +[ 99%] Built target pubchemjsonformat /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/test_runner.dir/link.d CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target test_runner +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/cmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags 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-Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file,CMakeFiles/obgui.dir/link.d CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/x86_64-linux-gnu -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 99%] Built target obgui +[ 99%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_charges.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/plugin_charges.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 99%] Built target plugin_charges [ 99%] Linking CXX shared module ../lib/x86_64-linux-gnu/_openbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file,CMakeFiles/bindings_python.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/_openbabel.so "CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o" -lpython3.12 ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 @@ -10244,10 +10280,10 @@ BABEL_LIBDIR=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ dh_auto_test - cd builddir && make -j20 test ARGS\+=--verbose ARGS\+=-j20 + cd builddir && make -j42 test ARGS\+=--verbose ARGS\+=-j42 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Running tests... -/usr/bin/ctest --force-new-ctest-process --verbose -j20 +/usr/bin/ctest --force-new-ctest-process --verbose -j42 UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl @@ -10439,14 +10475,6 @@ 20: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 20: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 20: Test timeout computed to be: 1500 -7: testAutomorphisms -7: 8 -17: Starting forcefield.sdf -18: Starting filterset.sdf - 1/229 Test #1: test_align_1 ..................... Passed 0.29 sec - 2/229 Test #2: test_align_2 ..................... Passed 0.27 sec - 3/229 Test #3: test_align_3 ..................... Passed 0.26 sec - 4/229 Test #7: test_automorphism_1 .............. Passed 0.19 sec test 21 Start 21: test_builder_5 @@ -10483,22 +10511,6 @@ 24: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 24: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 24: Test timeout computed to be: 1500 -8: Hao, Xu paper, fig. 2: structure 1 -19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 -9: Hao, Xu paper, fig. 2: structure 2 -20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 -6: -12: Hao, Xu paper, fig. 2: structure 5 -10: Hao, Xu paper, fig. 2: structure 3 -13: Hao, Xu paper, fig. 2: structure 6 -21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O -22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 - 5/229 Test #6: test_alias_1 ..................... Passed 0.28 sec - 6/229 Test #8: test_automorphism_2 .............. Passed 0.26 sec - 7/229 Test #9: test_automorphism_3 .............. Passed 0.25 sec - 8/229 Test #10: test_automorphism_4 .............. Passed 0.24 sec - 9/229 Test #12: test_automorphism_6 .............. Passed 0.21 sec - 10/229 Test #13: test_automorphism_7 .............. Passed 0.20 sec test 25 Start 25: test_canonconsistent_3 @@ -10553,12 +10565,6 @@ 30: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 30: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 30: Test timeout computed to be: 1500 -11: Hao, Xu paper, fig. 2: structure 4 -14: Hao, Xu paper, fig. 2: structure 7 -15: Hao, Xu paper, fig. 2: structure 8 - 11/229 Test #11: test_automorphism_5 .............. Passed 0.30 sec - 12/229 Test #14: test_automorphism_8 .............. Passed 0.26 sec - 13/229 Test #15: test_automorphism_9 .............. Passed 0.25 sec test 31 Start 31: test_carspacegroup_4 @@ -10586,9 +10592,6 @@ 33: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 33: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 33: Test timeout computed to be: 1500 -16: Hao, Xu paper, fig. 2: structure 9 - 14/229 Test #5: test_align_5 ..................... Passed 0.42 sec - 15/229 Test #16: test_automorphism_10 ............. Passed 0.35 sec test 34 Start 34: test_cifspacegroup_3 @@ -10607,13 +10610,6 @@ 35: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 35: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 35: Test timeout computed to be: 1500 -24: PASSED TESTS: 10/10 -21: ============================== -21: *** Open Babel Warning in ParseSmiles -21: Ignoring stereochemistry. Not enough connections to this atom. - 16/229 Test #4: test_align_4 ..................... Passed 0.55 sec - 17/229 Test #24: test_canonconsistent_2 ........... Passed 0.26 sec - 18/229 Test #26: test_canonfragment_1 ............. Passed 0.21 sec test 36 Start 36: test_cifspacegroup_5 @@ -10641,7 +10637,6 @@ 38: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 38: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 38: Test timeout computed to be: 1500 - 19/229 Test #34: test_cifspacegroup_3 ............. Passed 0.08 sec test 39 Start 39: test_cifspacegroup_8 @@ -10651,8 +10646,6 @@ 39: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 39: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 39: Test timeout computed to be: 1500 -25: PASSED TESTS: 20/20 - 20/229 Test #28: test_carspacegroup_1 ............. Passed 0.26 sec test 40 Start 40: test_cifspacegroup_9 @@ -10662,7 +10655,6 @@ 40: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 40: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 40: Test timeout computed to be: 1500 - 21/229 Test #25: test_canonconsistent_3 ........... Passed 0.32 sec test 41 Start 41: test_cifspacegroup_10 @@ -10672,8 +10664,6 @@ 41: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 41: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 41: Test timeout computed to be: 1500 -18: 56 - 22/229 Test #20: test_builder_4 ................... Passed 0.47 sec test 42 Start 42: test_cifspacegroup_11 @@ -10683,7 +10673,42 @@ 42: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 42: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 42: Test timeout computed to be: 1500 - 23/229 Test #19: test_builder_3 ................... Passed 0.62 sec +6: +7: testAutomorphisms +7: 8 +8: Hao, Xu paper, fig. 2: structure 1 +9: Hao, Xu paper, fig. 2: structure 2 +10: Hao, Xu paper, fig. 2: structure 3 +11: Hao, Xu paper, fig. 2: structure 4 +12: Hao, Xu paper, fig. 2: structure 5 +13: Hao, Xu paper, fig. 2: structure 6 +14: Hao, Xu paper, fig. 2: structure 7 +15: Hao, Xu paper, fig. 2: structure 8 +16: Hao, Xu paper, fig. 2: structure 9 +17: Starting forcefield.sdf +18: Starting filterset.sdf +19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 +20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 +21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O +21: ============================== +21: *** Open Babel Warning in ParseSmiles +21: Ignoring stereochemistry. Not enough connections to this atom. +22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 + 1/229 Test #1: test_align_1 ..................... Passed 0.08 sec + 2/229 Test #2: test_align_2 ..................... Passed 0.10 sec + 3/229 Test #3: test_align_3 ..................... Passed 0.09 sec + 4/229 Test #6: test_alias_1 ..................... Passed 0.09 sec + 5/229 Test #7: test_automorphism_1 .............. Passed 0.09 sec + 6/229 Test #8: test_automorphism_2 .............. Passed 0.09 sec + 7/229 Test #9: test_automorphism_3 .............. Passed 0.09 sec + 8/229 Test #10: test_automorphism_4 .............. Passed 0.08 sec + 9/229 Test #11: test_automorphism_5 .............. Passed 0.08 sec + 10/229 Test #12: test_automorphism_6 .............. Passed 0.08 sec + 11/229 Test #13: test_automorphism_7 .............. Passed 0.08 sec + 12/229 Test #14: test_automorphism_8 .............. Passed 0.08 sec + 13/229 Test #15: test_automorphism_9 .............. Passed 0.08 sec + 14/229 Test #16: test_automorphism_10 ............. Passed 0.07 sec + 15/229 Test #34: test_cifspacegroup_3 ............. Passed 0.04 sec test 43 Start 43: test_cifspacegroup_12 @@ -10693,10 +10718,6 @@ 43: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 43: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 43: Test timeout computed to be: 1500 -17: - 24/229 Test #21: test_builder_5 ................... Passed 0.69 sec - 25/229 Test #22: test_builder_6 ................... Passed 0.68 sec - 26/229 Test #29: test_carspacegroup_2 ............. Passed 0.55 sec test 44 Start 44: test_cifspacegroup_13 @@ -10724,7 +10745,6 @@ 46: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 46: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 46: Test timeout computed to be: 1500 - 27/229 Test #45: test_cistrans_1 .................. Passed 0.03 sec test 47 Start 47: test_cistrans_3 @@ -10734,8 +10754,6 @@ 47: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 47: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 47: Test timeout computed to be: 1500 - 28/229 Test #30: test_carspacegroup_3 ............. Passed 0.64 sec - 29/229 Test #46: test_cistrans_2 .................. Passed 0.06 sec test 48 Start 48: test_cistrans_4 @@ -10754,17 +10772,6 @@ 49: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 49: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 49: Test timeout computed to be: 1500 -47: ============================== -47: *** Open Babel Error in SetConfig -47: OBCisTransStereo::SetConfig : double bond begin id is invalid. -47: ============================== -47: *** Open Babel Error in SetConfig -47: OBCisTransStereo::SetConfig : double bond end id is invalid. -47: ============================== -47: *** Open Babel Error in SetConfig -47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. - 30/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec - 31/229 Test #48: test_cistrans_4 .................. Passed 0.10 sec test 50 Start 50: test_cistrans_6 @@ -10783,8 +10790,6 @@ 51: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 51: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 51: Test timeout computed to be: 1500 - 32/229 Test #49: test_cistrans_5 .................. Passed 0.13 sec - 33/229 Test #40: test_cifspacegroup_9 ............. Passed 0.53 sec test 52 Start 52: test_cistrans_8 @@ -10803,7 +10808,6 @@ 53: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 53: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 53: Test timeout computed to be: 1500 - 34/229 Test #32: test_cifspacegroup_1 ............. Passed 0.79 sec test 54 Start 54: test_conversion_1 @@ -10813,7 +10817,6 @@ 54: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 54: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 54: Test timeout computed to be: 1500 - 35/229 Test #44: test_cifspacegroup_13 ............ Passed 0.29 sec test 55 Start 55: test_graphsym_1 @@ -10823,15 +10826,6 @@ 55: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 55: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 55: Test timeout computed to be: 1500 -55: Testing generic smiles <-> canonical smiles -52: ============================== -52: *** Open Babel Information in IsOnSameAtom -52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. -53: ============================== -53: *** Open Babel Information in IsOnSameAtom -53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. - 36/229 Test #52: test_cistrans_8 .................. Passed 0.13 sec - 37/229 Test #53: test_cistrans_9 .................. Passed 0.25 sec test 56 Start 56: test_graphsym_2 @@ -10850,6 +10844,120 @@ 57: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 57: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 57: Test timeout computed to be: 1500 +17: + 16/229 Test #26: test_canonfragment_1 ............. Passed 0.10 sec +24: PASSED TESTS: 10/10 +25: PASSED TESTS: 20/20 +47: ============================== +47: *** Open Babel Error in SetConfig +47: OBCisTransStereo::SetConfig : double bond begin id is invalid. +47: ============================== +47: *** Open Babel Error in SetConfig +47: OBCisTransStereo::SetConfig : double bond end id is invalid. +47: ============================== +47: *** Open Babel Error in SetConfig +47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. +55: Testing generic smiles <-> canonical smiles +56: Testing generic smiles <-> canonical smiles + 17/229 Test #4: test_align_4 ..................... Passed 0.14 sec + 18/229 Test #24: test_canonconsistent_2 ........... Passed 0.10 sec + 19/229 Test #25: test_canonconsistent_3 ........... Passed 0.10 sec + 20/229 Test #28: test_carspacegroup_1 ............. Passed 0.09 sec + 21/229 Test #45: test_cistrans_1 .................. Passed 0.04 sec + 22/229 Test #46: test_cistrans_2 .................. Passed 0.04 sec + 23/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec + 24/229 Test #48: test_cistrans_4 .................. Passed 0.03 sec + 25/229 Test #49: test_cistrans_5 .................. Passed 0.03 sec +test 58 + Start 58: test_graphsym_4 + +58: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "4" +58: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +58: Environment variables: +58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +58: Test timeout computed to be: 1500 +test 59 + Start 59: test_graphsym_5 + +59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" +59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +59: Environment variables: +59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +59: Test timeout computed to be: 1500 +test 60 + Start 60: test_gzip_1 + +60: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" +60: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +60: Environment variables: +60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +60: Test timeout computed to be: 1500 +test 61 + Start 61: test_addh_1 + +61: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" +61: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +61: Environment variables: +61: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +61: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +61: Test timeout computed to be: 1500 +test 62 + Start 62: test_implicitH_1 + +62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" +62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +62: Environment variables: +62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +62: Test timeout computed to be: 1500 +test 63 + Start 63: test_lssr_1 + +63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" +63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +63: Environment variables: +63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +63: Test timeout computed to be: 1500 +test 64 + Start 64: test_lssr_2 + +64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" +64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +64: Environment variables: +64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +64: Test timeout computed to be: 1500 +test 65 + Start 65: test_lssr_3 + +65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" +65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +65: Environment variables: +65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +65: Test timeout computed to be: 1500 +test 66 + Start 66: test_lssr_4 + +66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" +66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +66: Environment variables: +66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +66: Test timeout computed to be: 1500 +test 67 + Start 67: test_lssr_5 + +67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" +67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +67: Environment variables: +67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +67: Test timeout computed to be: 1500 55: smiles: C[C@H](O)N 55: mol1.NumAtoms = 4 55: canSmiles: C[C@H](O)N @@ -10947,67 +11055,14 @@ 55: mol2.NumAtoms = 11 55: . 55: -56: Testing generic smiles <-> canonical smiles - 38/229 Test #31: test_carspacegroup_4 ............. Passed 1.09 sec - 39/229 Test #38: test_cifspacegroup_7 ............. Passed 0.91 sec - 40/229 Test #50: test_cistrans_6 .................. Passed 0.36 sec - 41/229 Test #51: test_cistrans_7 .................. Passed 0.35 sec - 42/229 Test #55: test_graphsym_1 .................. Passed 0.24 sec -test 58 - Start 58: test_graphsym_4 - -58: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "4" -58: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -58: Environment variables: -58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -58: Test timeout computed to be: 1500 -test 59 - Start 59: test_graphsym_5 - -59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" -59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -59: Environment variables: -59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -59: Test timeout computed to be: 1500 -test 60 - Start 60: test_gzip_1 - -60: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" -60: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -60: Environment variables: -60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -60: Test timeout computed to be: 1500 -test 61 - Start 61: test_addh_1 - -61: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" -61: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -61: Environment variables: -61: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -61: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -61: Test timeout computed to be: 1500 -test 62 - Start 62: test_implicitH_1 - -62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" -62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -62: Environment variables: -62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -62: Test timeout computed to be: 1500 57: stereo/razinger_fig3.mol +18: 56 +53: ============================== +53: *** Open Babel Information in IsOnSameAtom +53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 54: ============================== 54: *** Open Babel Warning in WriteMolecule 54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -58: stereo/razinger_fig7_20.mol -59: stereo/razinger_fig7_48.mol -60: -60: # Testing gzip handling... -61: -61: # Testing addh handling... 54: # Unit tests for OBConversion 54: 1..9 54: ok 1 @@ -11018,142 +11073,106 @@ 54: ok 6 54: ok 7 54: ok 8 -56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O -56: mol1.NumAtoms = 24 -56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O -56: mol2.NumAtoms = 24 -56: . -56: - 43/229 Test #54: test_conversion_1 ................ Passed 0.40 sec -test 63 - Start 63: test_lssr_1 +58: stereo/razinger_fig7_20.mol +59: stereo/razinger_fig7_48.mol +60: +60: # Testing gzip handling... +61: +61: # Testing addh handling... +63: Shuffling: aromatics.smi +64: Shuffling: nci.smi +65: Shuffling: attype.00.smi +66: Shuffling: rings/tetrahedron.mdl + 26/229 Test #5: test_align_5 ..................... Passed 0.20 sec + 27/229 Test #19: test_builder_3 ................... Passed 0.18 sec + 28/229 Test #20: test_builder_4 ................... Passed 0.18 sec + 29/229 Test #21: test_builder_5 ................... Passed 0.17 sec + 30/229 Test #22: test_builder_6 ................... Passed 0.17 sec + 31/229 Test #50: test_cistrans_6 .................. Passed 0.09 sec + 32/229 Test #51: test_cistrans_7 .................. Passed 0.09 sec + 33/229 Test #53: test_cistrans_9 .................. Passed 0.08 sec + 34/229 Test #55: test_graphsym_1 .................. Passed 0.08 sec +test 68 + Start 68: test_isomorphism_1 -63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" -63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -63: Environment variables: -63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -63: Test timeout computed to be: 1500 - 44/229 Test #56: test_graphsym_2 .................. Passed 0.18 sec -test 64 - Start 64: test_lssr_2 +68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" +68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +68: Environment variables: +68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +68: Test timeout computed to be: 1500 +test 69 + Start 69: test_isomorphism_2 -64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" -64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -64: Environment variables: -64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -64: Test timeout computed to be: 1500 -58: 1: 3 -58: 2: 3 -58: 3: 4 -58: 4: 5 -58: 5: 5 -58: 6: 4 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: stereo/razinger_fig7_21.mol -58: 1: 4 -58: 2: 6 -58: 3: 5 -58: 4: 7 -58: 5: 5 -58: 6: 6 -58: 7: 2 -58: 8: 3 -58: 9: 3 -58: 10: 1 -58: 11: 1 -58: stereo/razinger_fig7_22.mol -58: 1: 2 -58: 2: 2 -58: 3: 2 -58: 4: 2 -58: 5: 1 -58: 6: 1 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_23.mol -58: 1: 4 -58: 2: 3 -58: 3: 4 -58: 4: 3 -58: 5: 1 -58: 6: 2 -58: 7: 1 -58: 8: 2 -58: stereo/razinger_fig7_24.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 2 -58: 6: 2 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_25.mol -58: 1: 2 -58: 2: 3 -58: 3: 4 -58: 4: 2 -58: 5: 3 -58: 6: 3 -58: 7: 4 -58: 8: 4 -58: 9: 1 -58: 10: 4 -58: 11: 1 -58: 12: 1 -58: 13: 2 -58: 14: 3 -58: 15: 2 -58: 16: 1 -58: stereo/razinger_fig7_26.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 3 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: 11: 2 -58: 12: 2 -58: stereo/razinger_fig7_27.mol -58: 1: 6 -58: 2: 4 -58: 3: 5 -58: 4: 8 -58: 5: 5 -58: 6: 4 -58: 7: 7 -58: 8: 2 -58: 9: 3 -58: 10: 1 -58: stereo/razinger_fig7_28.mol -58: 1: 2 -58: 2: 3 -58: 3: 2 -58: 4: 3 -58: 5: 2 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 1 -58: stereo/razinger_fig7_29.mol -58: 1: 3 -58: 2: 5 -58: 3: 4 -58: 4: 6 -58: 5: 4 -58: 6: 5 -58: 7: 1 -58: 8: 1 -58: 9: 2 +69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" +69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +69: Environment variables: +69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +69: Test timeout computed to be: 1500 +test 70 + Start 70: test_isomorphism_3 + +70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" +70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +70: Environment variables: +70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +70: Test timeout computed to be: 1500 +test 71 + Start 71: test_isomorphism_4 + +71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" +71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +71: Environment variables: +71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +71: Test timeout computed to be: 1500 +test 72 + Start 72: test_isomorphism_5 + +72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" +72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +72: Environment variables: +72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +72: Test timeout computed to be: 1500 +test 73 + Start 73: test_isomorphism_6 + +73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" +73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +73: Environment variables: +73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +73: Test timeout computed to be: 1500 +test 74 + Start 74: test_isomorphism_7 + +74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" +74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +74: Environment variables: +74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +74: Test timeout computed to be: 1500 +test 75 + Start 75: test_isomorphism_8 + +75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" +75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +75: Environment variables: +75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +75: Test timeout computed to be: 1500 +test 76 + Start 76: test_isomorphism_9 + +76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" +76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +76: Environment variables: +76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +76: Test timeout computed to be: 1500 57: 1: 1 57: 2: 1 57: 3: 1 @@ -11402,28 +11421,73 @@ 57: 7: 1 57: 8: 2 57: 9: 2 -63: Shuffling: aromatics.smi - 45/229 Test #58: test_graphsym_4 .................. Passed 0.16 sec -test 65 - Start 65: test_lssr_3 - -65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" -65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -65: Environment variables: -65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -65: Test timeout computed to be: 1500 -64: Shuffling: nci.smi - 46/229 Test #57: test_graphsym_3 .................. Passed 0.20 sec -test 66 - Start 66: test_lssr_4 - -66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" -66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -66: Environment variables: -66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -66: Test timeout computed to be: 1500 +58: 1: 3 +58: 2: 3 +58: 3: 4 +58: 4: 5 +58: 5: 5 +58: 6: 4 +58: 7: 1 +58: 8: 1 +58: 9: 2 +58: 10: 2 +58: stereo/razinger_fig7_21.mol +58: 1: 4 +58: 2: 6 +58: 3: 5 +58: 4: 7 +58: 5: 5 +58: 6: 6 +58: 7: 2 +58: 8: 3 +58: 9: 3 +58: 10: 1 +58: 11: 1 +58: stereo/razinger_fig7_22.mol +58: 1: 2 +58: 2: 2 +58: 3: 2 +58: 4: 2 +58: 5: 1 +58: 6: 1 +58: 7: 1 +58: 8: 1 +58: stereo/razinger_fig7_23.mol +58: 1: 4 +58: 2: 3 +58: 3: 4 +58: 4: 3 +58: 5: 1 +58: 6: 2 +58: 7: 1 +58: 8: 2 +58: stereo/razinger_fig7_24.mol +58: 1: 4 +58: 2: 3 +58: 3: 3 +58: 4: 4 +58: 5: 2 +58: 6: 2 +58: 7: 1 +58: 8: 1 +58: stereo/razinger_fig7_25.mol +58: 1: 2 +58: 2: 3 +58: 3: 4 +58: 4: 2 +58: 5: 3 +58: 6: 3 +58: 7: 4 +58: 8: 4 +58: 9: 1 +58: 10: 4 +58: 11: 1 +58: 12: 1 +58: 13: 2 +58: 14: 3 +58: 15: 2 +58: 16: 1 +58: stereo/razinger_fig7_26.mol 59: 1: 2 59: 2: 3 59: 3: 3 @@ -11554,34 +11618,11 @@ 59: 10: 1 59: 11: 1 59: 12: 1 -65: Shuffling: attype.00.smi -66: Shuffling: rings/tetrahedron.mdl - 47/229 Test #59: test_graphsym_5 .................. Passed 0.18 sec -test 67 - Start 67: test_lssr_5 - -67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" -67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -67: Environment variables: -67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -67: Test timeout computed to be: 1500 -67: Verify LSSR: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/10gs_vww.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/12gs_0hh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/13gs_sas.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/19gs_bsp.sdf - 48/229 Test #43: test_cifspacegroup_12 ............ Passed 0.87 sec -test 68 - Start 68: test_isomorphism_1 - -68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" -68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -68: Environment variables: -68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -68: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a2n_tet.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a42_bzu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4l_dcf.sdf @@ -11600,54 +11641,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a86_0zb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a8t_061.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a96_xan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a97_5gp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aax_bpm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ab8_fok.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aco_tra.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf -66: Shuffling: rings/cubane.mdl -66: Shuffling: rings/cubane2.mdl - 49/229 Test #42: test_cifspacegroup_11 ............ Passed 1.16 sec -test 69 - Start 69: test_isomorphism_2 - -69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" -69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -69: Environment variables: -69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -69: Test timeout computed to be: 1500 -67: Verify LSSR: rings/cubane.mdl -67: Verify LSSR: rings/cubane2.mdl -67: Verify LSSR: rings/octahedron.mdl -67: Verify LSSR: rings/bridged1.mdl -67: Verify LSSR: rings/fullerene20.mdl -67: Verify LSSR: rings/fullerene60.mdl -66: Shuffling: rings/octahedron.mdl -66: Shuffling: rings/bridged1.mdl -66: Shuffling: rings/fullerene20.mdl -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adb_cnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1add_1da.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adg_sad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ady_ham.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aed_dti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aef_3ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeh_24t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aej_nvi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aek_idm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aem_mpi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aen_25t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aer_tia.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aev_amt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afc_scr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afl_atr.sdf +67: Verify LSSR: rings/tetrahedron.mdl +52: ============================== +52: *** Open Babel Information in IsOnSameAtom +52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. +56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O +56: mol1.NumAtoms = 24 +56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O +56: mol2.NumAtoms = 24 +56: . +56: 62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 62: 62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 @@ -11700,132 +11703,19 @@ 62: 62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 62: - 50/229 Test #36: test_cifspacegroup_5 ............. Passed 1.39 sec -test 70 - Start 70: test_isomorphism_3 - -70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" -70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -70: Environment variables: -70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -70: Test timeout computed to be: 1500 -66: Shuffling: rings/fullerene60.mdl -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afq_0fg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1agw_su2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai3_ndo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai4_dhy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai5_mnp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aj2_2ph.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajn_aan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajp_omd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajq_spa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajv_nmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajx_ah1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1akc_ppe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al7_hst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al8_dhp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aln_ctd.sdf 69: testIsomorphism2 -69: 1 - 51/229 Test #33: test_cifspacegroup_2 ............. Passed 1.60 sec - 52/229 Test #62: test_implicitH_1 ................. Passed 0.48 sec - 53/229 Test #67: test_lssr_5 ...................... Passed 0.34 sec - 54/229 Test #68: test_isomorphism_1 ............... Passed 0.25 sec - 55/229 Test #69: test_isomorphism_2 ............... Passed 0.12 sec -test 71 - Start 71: test_isomorphism_4 - -71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" -71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -71: Environment variables: -71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -71: Test timeout computed to be: 1500 -test 72 - Start 72: test_isomorphism_5 - -72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" -72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -72: Environment variables: -72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -72: Test timeout computed to be: 1500 -test 73 - Start 73: test_isomorphism_6 - -73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" -73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -73: Environment variables: -73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -73: Test timeout computed to be: 1500 -test 74 - Start 74: test_isomorphism_7 - -74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" -74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -74: Environment variables: -74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -74: Test timeout computed to be: 1500 -test 75 - Start 75: test_isomorphism_8 - -75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" -75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -75: Environment variables: -75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -75: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1alw_isa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ami_mic.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1amr_mae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1an9_be2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aob_ddu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aod_ins.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aoe_gw3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aqx_gtd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1arh_ppd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asc_npl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asl_pla.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1at1_pct.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1atl_0qi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ax9_edr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ayp_inb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az1_alr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az8_in4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1azm_azm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b3d_s27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b42_m1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b48_hag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b57_pgh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b5q_md2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b7y_fya.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8n_img.sdf 70: testIsomorphism3 -23: PASSED TESTS: 18/18 -35: ============================== -35: *** Open Babel Warning in Find -35: Unknown space group error, please file a bug report. -35: ============================== -35: *** Open Babel Warning in Do -35: Converting to P 1 cell using available symmetry transformations. 71: testIsomorphism4 73: testAutomorphismMask 74: testAutomorphismMask2 - 56/229 Test #23: test_canonconsistent_1 ........... Passed 1.83 sec - 57/229 Test #35: test_cifspacegroup_4 ............. Passed 1.59 sec -test 76 - Start 76: test_isomorphism_9 - -76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" -76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -76: Environment variables: -76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -76: Test timeout computed to be: 1500 +75: testAutomorphismPreMapping + 35/229 Test #44: test_cifspacegroup_13 ............ Passed 0.17 sec + 36/229 Test #52: test_cistrans_8 .................. Passed 0.16 sec + 37/229 Test #54: test_conversion_1 ................ Passed 0.15 sec + 38/229 Test #56: test_graphsym_2 .................. Passed 0.14 sec + 39/229 Test #57: test_graphsym_3 .................. Passed 0.14 sec + 40/229 Test #59: test_graphsym_5 .................. Passed 0.13 sec + 41/229 Test #62: test_implicitH_1 ................. Passed 0.11 sec test 77 Start 77: test_multicml_1 @@ -11835,19 +11725,6 @@ 77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 77: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8o_imh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8y_in7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b99_fup.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9i_pxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9s_fdi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9t_rai.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9v_ra2.sdf -70: 2 -75: testAutomorphismPreMapping -76: testIsomorphism9 -77: -77: # Testing handling of multi-molecule cml files... - 58/229 Test #70: test_isomorphism_3 ............... Passed 0.14 sec test 78 Start 78: test_periodic_1 @@ -11857,30 +11734,6 @@ 78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 78: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb6_umg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb7_gum.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bjv_gp8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bk0_acv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkc_inn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bke_b3i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkm_1c5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bky_1mc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bl4_ap1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bma_0qh.sdf -72: 3 -72: 1 -72: 2 -72: 1 - 59/229 Test #72: test_isomorphism_5 ............... Passed 0.28 sec - 60/229 Test #74: test_isomorphism_7 ............... Passed 0.25 sec - 61/229 Test #76: test_isomorphism_9 ............... Passed 0.20 sec - 62/229 Test #77: test_multicml_1 .................. Passed 0.19 sec test 79 Start 79: test_periodic_2 @@ -11917,44 +11770,6 @@ 82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 82: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bn3_al6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnm_al8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnn_al1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnt_al2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1boz_prd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bq4_bhc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqi_sba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqm_hby.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqo_n25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br5_neo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br6_pt1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs1_daa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs4_2pe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bsj_mln.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bso_brc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bug_urs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bv7_xv6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bvr_tht.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bwf_atf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx4_adn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx6_ba1.sdf -73: 4 -73: 8 -73: 0 1 2 3 4 5 9 8 7 10 11 12 13 -73: 0 1 2 3 4 5 9 8 13 12 11 10 7 -73: 4 3 2 1 0 5 9 8 7 10 11 12 13 -73: 4 3 2 1 0 5 9 8 13 12 11 10 7 -73: 10 7 8 13 12 11 9 2 1 0 5 4 3 -73: 10 7 8 13 12 11 9 2 3 4 5 0 1 -73: 12 13 8 7 10 11 9 2 1 0 5 4 3 -73: 12 13 8 7 10 11 9 2 3 4 5 0 1 -75: 2 - 63/229 Test #37: test_cifspacegroup_6 ............. Passed 1.84 sec - 64/229 Test #73: test_isomorphism_6 ............... Passed 0.35 sec - 65/229 Test #75: test_isomorphism_8 ............... Passed 0.32 sec - 66/229 Test #78: test_periodic_1 .................. Passed 0.10 sec - 67/229 Test #79: test_periodic_2 .................. Passed 0.08 sec - 68/229 Test #81: test_periodic_4 .................. Passed 0.05 sec test 83 Start 83: test_regressions_221 @@ -11964,6 +11779,134 @@ 83: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 83: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 83: Test timeout computed to be: 1500 +58: 1: 4 +58: 2: 3 +58: 3: 3 +58: 4: 4 +58: 5: 3 +58: 6: 3 +58: 7: 1 +58: 8: 1 +58: 9: 2 +58: 10: 2 +58: 11: 2 +58: 12: 2 +58: stereo/razinger_fig7_27.mol +58: 1: 6 +58: 2: 4 +58: 3: 5 +58: 4: 8 +58: 5: 5 +58: 6: 4 +58: 7: 7 +58: 8: 2 +58: 9: 3 +58: 10: 1 +58: stereo/razinger_fig7_28.mol +58: 1: 2 +58: 2: 3 +58: 3: 2 +58: 4: 3 +58: 5: 2 +58: 6: 3 +58: 7: 1 +58: 8: 1 +58: 9: 1 +58: stereo/razinger_fig7_29.mol +58: 1: 3 +58: 2: 5 +58: 3: 4 +58: 4: 6 +58: 5: 4 +58: 6: 5 +58: 7: 1 +58: 8: 1 +58: 9: 2 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a97_5gp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aax_bpm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ab8_fok.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aco_tra.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adb_cnd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1add_1da.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adg_sad.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ady_ham.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aed_dti.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aef_3ap.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeh_24t.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aej_nvi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aek_idm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aem_mpi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aen_25t.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aer_tia.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aev_amt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afc_scr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afl_atr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afq_0fg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1agw_su2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai3_ndo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai4_dhy.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai5_mnp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aj2_2ph.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajn_aan.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajp_omd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajq_spa.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajv_nmb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajx_ah1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1akc_ppe.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al7_hst.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al8_dhp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aln_ctd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1alw_isa.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ami_mic.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1amr_mae.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1an9_be2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aob_ddu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aod_ins.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aoe_gw3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aqx_gtd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1arh_ppd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asc_npl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asl_pla.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1at1_pct.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1atl_0qi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ax9_edr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ayp_inb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az1_alr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az8_in4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1azm_azm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b3d_s27.sdf +67: Verify LSSR: rings/cubane.mdl +67: Verify LSSR: rings/cubane2.mdl +67: Verify LSSR: rings/octahedron.mdl +67: Verify LSSR: rings/bridged1.mdl +67: Verify LSSR: rings/fullerene20.mdl +67: Verify LSSR: rings/fullerene60.mdl +69: 1 +70: 2 +75: 2 +76: testIsomorphism9 +66: Shuffling: rings/cubane.mdl +66: Shuffling: rings/cubane2.mdl +77: +77: # Testing handling of multi-molecule cml files... + 42/229 Test #58: test_graphsym_4 .................. Passed 0.18 sec + 43/229 Test #67: test_lssr_5 ...................... Passed 0.13 sec + 44/229 Test #68: test_isomorphism_1 ............... Passed 0.12 sec + 45/229 Test #69: test_isomorphism_2 ............... Passed 0.11 sec + 46/229 Test #70: test_isomorphism_3 ............... Passed 0.10 sec + 47/229 Test #74: test_isomorphism_7 ............... Passed 0.08 sec + 48/229 Test #78: test_periodic_1 .................. Passed 0.04 sec + 49/229 Test #79: test_periodic_2 .................. Passed 0.04 sec + 50/229 Test #81: test_periodic_4 .................. Passed 0.02 sec test 84 Start 84: test_regressions_222 @@ -12009,9 +11952,203 @@ 88: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 88: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 88: Test timeout computed to be: 1500 +test 89 + Start 89: test_regressions_227 + +89: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "227" +89: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +89: Environment variables: +89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +89: Test timeout computed to be: 1500 +test 90 + Start 90: test_regressions_228 + +90: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "228" +90: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +90: Environment variables: +90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +90: Test timeout computed to be: 1500 +test 91 + Start 91: test_regressions_240 + +91: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "240" +91: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +91: Environment variables: +91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +91: Test timeout computed to be: 1500 +test 92 + Start 92: test_regressions_241 + +92: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "241" +92: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +92: Environment variables: +92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +92: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b42_m1a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b48_hag.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b57_pgh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b5q_md2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b7y_fya.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8n_img.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8o_imh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8y_in7.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b99_fup.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9i_pxg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9s_fdi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9t_rai.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9v_ra2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb6_umg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb7_gum.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bjv_gp8.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bk0_acv.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkc_inn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bke_b3i.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkm_1c5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bky_1mc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bl4_ap1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bma_0qh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bn3_al6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnm_al8.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnn_al1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnt_al2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1boz_prd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bq4_bhc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqi_sba.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqm_hby.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqo_n25.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br5_neo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br6_pt1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs1_daa.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs4_2pe.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bsj_mln.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bso_brc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bug_urs.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bv7_xv6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bvr_tht.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bwf_atf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx4_adn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx6_ba1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxm_erg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxo_pp7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxq_pp8.sdf + 51/229 Test #75: test_isomorphism_8 ............... Passed 0.12 sec +66: Shuffling: rings/octahedron.mdl +66: Shuffling: rings/bridged1.mdl +73: 4 +73: 8 +73: 0 1 2 3 4 5 9 8 7 10 11 12 13 +73: 0 1 2 3 4 5 9 8 13 12 11 10 7 +73: 4 3 2 1 0 5 9 8 7 10 11 12 13 +73: 4 3 2 1 0 5 9 8 13 12 11 10 7 +73: 10 7 8 13 12 11 9 2 1 0 5 4 3 +73: 10 7 8 13 12 11 9 2 3 4 5 0 1 +73: 12 13 8 7 10 11 9 2 1 0 5 4 3 +73: 12 13 8 7 10 11 9 2 3 4 5 0 1 +23: PASSED TESTS: 18/18 +71: 2 +72: 3 +72: 1 +72: 2 +72: 1 + 52/229 Test #23: test_canonconsistent_1 ........... Passed 0.34 sec + 53/229 Test #36: test_cifspacegroup_5 ............. Passed 0.31 sec + 54/229 Test #63: test_lssr_1 ...................... Passed 0.20 sec + 55/229 Test #71: test_isomorphism_4 ............... Passed 0.14 sec + 56/229 Test #72: test_isomorphism_5 ............... Passed 0.14 sec + 57/229 Test #73: test_isomorphism_6 ............... Passed 0.13 sec + 58/229 Test #76: test_isomorphism_9 ............... Passed 0.11 sec + 59/229 Test #77: test_multicml_1 .................. Passed 0.10 sec +test 93 + Start 93: test_regressions_242 + +93: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "242" +93: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +93: Environment variables: +93: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +93: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +93: Test timeout computed to be: 1500 +test 94 + Start 94: test_regressions_1794 + +94: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" +94: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +94: Environment variables: +94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +94: Test timeout computed to be: 1500 +test 95 + Start 95: test_regressions_2111 + +95: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" +95: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +95: Environment variables: +95: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +95: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +95: Test timeout computed to be: 1500 +test 96 + Start 96: test_rotor_1 + +96: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" +96: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +96: Environment variables: +96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +96: Test timeout computed to be: 1500 +test 97 + Start 97: test_rotor_2 + +97: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" +97: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +97: Environment variables: +97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +97: Test timeout computed to be: 1500 +test 98 + Start 98: test_rotor_3 + +98: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" +98: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +98: Environment variables: +98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +98: Test timeout computed to be: 1500 +test 99 + Start 99: test_rotor_4 + +99: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" +99: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +99: Environment variables: +99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +99: Test timeout computed to be: 1500 +test 100 + Start 100: test_shuffle_1 + +100: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "1" +100: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +100: Environment variables: +100: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +100: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +100: Test timeout computed to be: 1500 +test 101 + Start 101: test_shuffle_2 + +101: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" +101: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +101: Environment variables: +101: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +101: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +101: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bye_ata.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzc_tpi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzj_pic.sdf @@ -12033,26 +12170,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3e_nhr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3q_tze.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c50_chi.sdf - 69/229 Test #41: test_cifspacegroup_10 ............ Passed 1.88 sec - 70/229 Test #80: test_periodic_3 .................. Passed 0.18 sec -test 89 - Start 89: test_regressions_227 - -89: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "227" -89: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -89: Environment variables: -89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -89: Test timeout computed to be: 1500 -test 90 - Start 90: test_regressions_228 - -90: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "228" -90: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -90: Environment variables: -90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -90: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5y_esp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5z_bam.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c72_epy.sdf @@ -12072,47 +12189,9 @@ 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 32 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9y_nva.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ca7_eno.sdf - 71/229 Test #82: test_regressions_1 ............... Passed 0.19 sec -test 91 - Start 91: test_regressions_240 - -91: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "240" -91: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -91: Environment variables: -91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -91: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1caq_dps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cel_ibz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cet_clq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cg4_imo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgk_nar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgl_0ed.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ch8_gpx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1chw_hxc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cj1_c78.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjb_irp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjf_hom.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjk_tat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjp_mug.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ck6_sha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cml_mlc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cnw_eg1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cny_eg3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1com_pre.sdf - 72/229 Test #83: test_regressions_221 ............. Passed 0.27 sec -test 92 - Start 92: test_regressions_241 - -92: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "241" -92: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -92: Environment variables: -92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -92: Test timeout computed to be: 1500 +66: Shuffling: rings/fullerene20.mdl + 60/229 Test #80: test_periodic_3 .................. Passed 0.12 sec 88: Rep: 0 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) @@ -12221,111 +12300,12 @@ 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) 88: 25 F[I]F --> FIF (FIF) -71: 2 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp4_bnz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp6_bub.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cps_cpm.sdf - 73/229 Test #39: test_cifspacegroup_8 ............. Passed 2.19 sec - 74/229 Test #63: test_lssr_1 ...................... Passed 1.19 sec - 75/229 Test #71: test_isomorphism_4 ............... Passed 0.76 sec - 76/229 Test #88: test_regressions_226 ............. Passed 0.28 sec - 77/229 Test #91: test_regressions_240 ............. Passed 0.21 sec -test 93 - Start 93: test_regressions_242 - -93: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "242" -93: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -93: Environment variables: -93: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -93: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -93: Test timeout computed to be: 1500 -test 94 - Start 94: test_regressions_1794 - -94: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" -94: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -94: Environment variables: -94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -94: Test timeout computed to be: 1500 -test 95 - Start 95: test_regressions_2111 - -95: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" -95: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -95: Environment variables: -95: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -95: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -95: Test timeout computed to be: 1500 -test 96 - Start 96: test_rotor_1 - -96: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" -96: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -96: Environment variables: -96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -96: Test timeout computed to be: 1500 -test 97 - Start 97: test_rotor_2 - -97: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" -97: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -97: Environment variables: -97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -97: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq1_pqq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq6_py4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq7_py5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq8_py6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cqp_803.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cr6_cpu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cs4_101.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctt_dhz.sdf - 78/229 Test #84: test_regressions_222 ............. Passed 0.45 sec - 79/229 Test #85: test_regressions_223 ............. Passed 0.43 sec - 80/229 Test #86: test_regressions_224 ............. Passed 0.41 sec - 81/229 Test #87: test_regressions_225 ............. Passed 0.40 sec - 82/229 Test #89: test_regressions_227 ............. Passed 0.36 sec - 83/229 Test #90: test_regressions_228 ............. Passed 0.35 sec - 84/229 Test #96: test_rotor_1 ..................... Passed 0.05 sec -test 98 - Start 98: test_rotor_3 - -98: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" -98: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -98: Environment variables: -98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -98: Test timeout computed to be: 1500 -test 99 - Start 99: test_rotor_4 - -99: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" -99: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -99: Environment variables: -99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -99: Test timeout computed to be: 1500 -test 100 - Start 100: test_shuffle_1 - -100: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "1" -100: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -100: Environment variables: -100: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -100: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -100: Test timeout computed to be: 1500 -test 101 - Start 101: test_shuffle_2 - -101: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" -101: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -101: Environment variables: -101: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -101: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -101: Test timeout computed to be: 1500 + 61/229 Test #40: test_cifspacegroup_9 ............. Passed 0.36 sec + 62/229 Test #82: test_regressions_1 ............... Passed 0.12 sec + 63/229 Test #83: test_regressions_221 ............. Passed 0.11 sec + 64/229 Test #84: test_regressions_222 ............. Passed 0.10 sec + 65/229 Test #86: test_regressions_224 ............. Passed 0.09 sec + 66/229 Test #96: test_rotor_1 ..................... Passed 0.04 sec test 102 Start 102: test_shuffle_3 @@ -12353,6 +12333,73 @@ 104: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 104: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 104: Test timeout computed to be: 1500 +test 105 + Start 105: test_smiles_1 + +105: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "1" +105: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +105: Environment variables: +105: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +105: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +105: Test timeout computed to be: 1500 +test 106 + Start 106: test_smiles_2 + +106: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "2" +106: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +106: Environment variables: +106: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +106: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +106: Test timeout computed to be: 1500 +test 107 + Start 107: test_smiles_3 + +107: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "3" +107: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +107: Environment variables: +107: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +107: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +107: Test timeout computed to be: 1500 +test 108 + Start 108: test_spectrophore_1 + +108: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" +108: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +108: Environment variables: +108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +108: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cel_ibz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cet_clq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cg4_imo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgk_nar.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgl_0ed.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ch8_gpx.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1chw_hxc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cj1_c78.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjb_irp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjf_hom.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjk_tat.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjp_mug.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ck6_sha.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cml_mlc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cnw_eg1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cny_eg3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1com_pre.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp4_bnz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp6_bub.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cps_cpm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq1_pqq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq6_py4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq7_py5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq8_py6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cqp_803.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cr6_cpu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cs4_101.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctt_dhz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctu_zeb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_103.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_3po.sdf @@ -12371,28 +12418,8 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1c_nmq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1v_ptu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1w_atq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1x_4bt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6w_00r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8m_bbh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d9i_00p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dae_ikt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dag_dsd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dak_dpu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dao_fab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db4_8in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db5_6in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dcy_i3n.sdf + 67/229 Test #88: test_regressions_226 ............. Passed 0.12 sec +100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file @@ -12463,53 +12490,247 @@ 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 10). + 68/229 Test #93: test_regressions_242 ............. Passed 0.10 sec + 69/229 Test #29: test_carspacegroup_2 ............. Passed 0.42 sec + 70/229 Test #31: test_carspacegroup_4 ............. Passed 0.42 sec +101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 +101: ============================== +101: *** Open Babel Warning in ParseSmiles +101: Failed to kekulize aromatic SMILES +101: +101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br + 71/229 Test #32: test_cifspacegroup_1 ............. Passed 0.42 sec 95: ============================== 95: *** Open Babel Warning in InChI code 95: #1 :Omitted undefined stereo -100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O -101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 +35: ============================== +35: *** Open Babel Warning in Find +35: Unknown space group error, please file a bug report. +35: ============================== +35: *** Open Babel Warning in Do +35: Converting to P 1 cell using available symmetry transformations. 102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 103: True Shuffling: stereo/razinger_fig7_19_spec1.mol - 85/229 Test #92: test_regressions_241 ............. Passed 0.24 sec - 86/229 Test #93: test_regressions_242 ............. Passed 0.35 sec - 87/229 Test #95: test_regressions_2111 ............ Passed 0.32 sec - 88/229 Test #94: test_regressions_1794 ............ Passed 0.33 sec -test 105 - Start 105: test_smiles_1 +104: True Shuffling: stereo/canon1.mol +105: testTetrahedralStereo1() +106: Testing generic smiles <-> canonical smiles + 72/229 Test #30: test_carspacegroup_3 ............. Passed 0.42 sec + 73/229 Test #33: test_cifspacegroup_2 ............. Passed 0.41 sec + 74/229 Test #35: test_cifspacegroup_4 ............. Passed 0.41 sec + 75/229 Test #37: test_cifspacegroup_6 ............. Passed 0.41 sec + 76/229 Test #38: test_cifspacegroup_7 ............. Passed 0.40 sec + 77/229 Test #41: test_cifspacegroup_10 ............ Passed 0.40 sec + 78/229 Test #42: test_cifspacegroup_11 ............ Passed 0.40 sec + 79/229 Test #60: test_gzip_1 ...................... Passed 0.32 sec + 80/229 Test #85: test_regressions_223 ............. Passed 0.14 sec + 81/229 Test #87: test_regressions_225 ............. Passed 0.13 sec + 82/229 Test #89: test_regressions_227 ............. Passed 0.12 sec + 83/229 Test #91: test_regressions_240 ............. Passed 0.11 sec + 84/229 Test #92: test_regressions_241 ............. Passed 0.11 sec + 85/229 Test #94: test_regressions_1794 ............ Passed 0.09 sec + 86/229 Test #95: test_regressions_2111 ............ Passed 0.09 sec +test 109 + Start 109: test_spectrophore_2 -105: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "1" -105: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -105: Environment variables: -105: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -105: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -105: Test timeout computed to be: 1500 -test 106 - Start 106: test_smiles_2 +109: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" +109: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +109: Environment variables: +109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +109: Test timeout computed to be: 1500 +test 110 + Start 110: test_spectrophore_3 -106: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "2" -106: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -106: Environment variables: -106: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -106: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -106: Test timeout computed to be: 1500 -test 107 - Start 107: test_smiles_3 +110: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" +110: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +110: Environment variables: +110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +110: Test timeout computed to be: 1500 +test 111 + Start 111: test_spectrophore_4 -107: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "3" -107: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -107: Environment variables: -107: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -107: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -107: Test timeout computed to be: 1500 -test 108 - Start 108: test_spectrophore_1 +111: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "4" +111: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +111: Environment variables: +111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +111: Test timeout computed to be: 1500 +test 112 + Start 112: test_spectrophore_5 -108: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" -108: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -108: Environment variables: -108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -108: Test timeout computed to be: 1500 +112: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "5" +112: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +112: Environment variables: +112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +112: Test timeout computed to be: 1500 +test 113 + Start 113: test_squareplanar_1 + +113: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" +113: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +113: Environment variables: +113: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +113: Test timeout computed to be: 1500 +test 114 + Start 114: test_squareplanar_2 + +114: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "2" +114: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +114: Environment variables: +114: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +114: Test timeout computed to be: 1500 +test 115 + Start 115: test_squareplanar_3 + +115: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "3" +115: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +115: Environment variables: +115: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +115: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +115: Test timeout computed to be: 1500 +test 116 + Start 116: test_squareplanar_4 + +116: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "4" +116: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +116: Environment variables: +116: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +116: Test timeout computed to be: 1500 +test 117 + Start 117: test_squareplanar_5 + +117: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "5" +117: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +117: Environment variables: +117: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +117: Test timeout computed to be: 1500 +test 118 + Start 118: test_stereo_1 + +118: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "1" +118: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +118: Environment variables: +118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +118: Test timeout computed to be: 1500 +test 119 + Start 119: test_stereo_2 + +119: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "2" +119: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +119: Environment variables: +119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +119: Test timeout computed to be: 1500 +test 120 + Start 120: test_stereo_3 + +120: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "3" +120: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +120: Environment variables: +120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +120: Test timeout computed to be: 1500 +test 121 + Start 121: test_stereo_4 + +121: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "4" +121: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +121: Environment variables: +121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +121: Test timeout computed to be: 1500 +test 122 + Start 122: test_stereo_5 + +122: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "5" +122: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +122: Environment variables: +122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +122: Test timeout computed to be: 1500 +test 123 + Start 123: test_stereo_6 + +123: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "6" +123: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +123: Environment variables: +123: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +123: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +123: Test timeout computed to be: 1500 +test 124 + Start 124: test_stereoperception_1 + +124: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" +124: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +124: Environment variables: +124: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +124: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +124: Test timeout computed to be: 1500 +test 125 + Start 125: test_stereoperception_2 + +125: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "2" +125: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +125: Environment variables: +125: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +125: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +125: Test timeout computed to be: 1500 +test 126 + Start 126: test_stereoperception_3 + +126: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" +126: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +126: Environment variables: +126: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +126: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +126: Test timeout computed to be: 1500 +test 127 + Start 127: test_stereoperception_4 + +127: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" +127: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +127: Environment variables: +127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +127: Test timeout computed to be: 1500 +test 128 + Start 128: test_tautomer_1 + +128: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "1" +128: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +128: Environment variables: +128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +128: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1x_4bt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6w_00r.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8m_bbh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d9i_00p.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dae_ikt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dag_dsd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dak_dpu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dao_fab.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db4_8in.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db5_6in.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dcy_i3n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd6_mci.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd7_1pm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddo_itr.sdf @@ -12532,114 +12753,10 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dkf_bms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dl7_nch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dm6_ph3.sdf -103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec2.mol -103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec3.mol -103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec4.mol -103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec5.mol -103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_20_spec1.mol -103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_26_spec1.mol -103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_59_spec1.mol -103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_30.mol -104: True Shuffling: stereo/canon1.mol -104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon2.mol -104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon3.mol -104: ref = C[C@@H]1CC[C@H](CC1)C canon3 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon4.mol -104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon5.mol -104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon6.mol -104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon7.mol -104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 -105: testTetrahedralStereo1() -106: Testing generic smiles <-> canonical smiles -107: Testing generic smiles <-> canonical smiles -103: ref = C/C=C/C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_34.mol -103: ref = C/C=C/C(/C=C/C)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_35.mol -103: ref = C/C=C/C=C/C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_36.mol -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon8.mol -104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 -104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmb_bcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_ap4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_itu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmk_ap6.sdf -103: ref = CC(/C=C/C(O)C)O -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_37.mol -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_38.mol -103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F -101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon9.mol -104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_39.mol -103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmp_dmq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dod_dob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1doh_nid.sdf @@ -12651,23 +12768,295 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1drt_pcv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtl_bep.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtq_fpt.sdf -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon10.mol -104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon11.mol -104: ref = 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f73_hmn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f74_nay.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8d_9am.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8e_49a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f92_ukp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f9o_pih.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fax_dx9.sdf +100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N +100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N +100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 +100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 +100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O +100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 +100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon12.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -12681,15 +13070,6 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtt_ftc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1duv_psq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvj_up6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvu_dbf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvy_bpd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvz_ofl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwv_4ab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dww_h2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwx_har.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 101: ============================== @@ -12706,19 +13086,6 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon13.mol - 89/229 Test #103: test_shuffle_4 ................... Passed 0.28 sec -test 109 - Start 109: test_spectrophore_2 - -109: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" -109: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -109: Environment variables: -109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -109: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -12891,110 +13258,6 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dx4_760.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dxo_dqn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy3_87y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy4_snp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dyh_dzf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzj_ses.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzk_prz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzm_bzm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzp_bzq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e00_dhm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e02_una.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e06_ipb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e1f_psg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e26_gpb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_aps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_arp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2k_tmc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2m_hpt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2n_rca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2p_ccv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e3q_ebw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e56_hbo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e66_hux.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6x_lgc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6z_ngo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e70_g2f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7a_pfl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7b_hlt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8g_fcr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8m_p0h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8v_dan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e90_myc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e92_hbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e98_atm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e9a_z5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eb2_bpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebm_8og.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_hse.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_nda.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebv_scl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec8_glr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec9_xyh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecc_pcp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecq_dxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecv_878.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ed6_ilo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eei_gaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eet_bfu.sdf -106: smiles: F[Po@SP1](Cl)(Br)I -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) -106: canSmiles: F[Po@SP1](I)(Br)Cl -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) -106: . -106: -106: Testing generic smiles <-> canonical smiles -106: smiles: F[Po@SP2](Br)(Cl)I -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) -106: canSmiles: F[Po@SP1](I)(Br)Cl -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) -106: . -106: -106: Testing generic smiles <-> canonical smiles -106: smiles: F[Po@SP3](Cl)(I)Br -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) -106: canSmiles: F[Po@SP1](I)(Br)Cl -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) -106: . -106: 102: ref = O[C@@H]1CC[C@@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= @@ -13050,246 +13313,6 @@ 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon14.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon15.mol -104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon16.mol -104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 -105: smiles: C[C@H](O)N -105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) -105: -105: Testing generic smiles <-> canonical smiles -105: smiles: C[C@H](O)N -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -105: canSmiles: C[C@H](O)N -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -105: . -105: -105: Testing generic smiles <-> canonical smiles -105: smiles: Cl[C@@](CCl)(I)Br -105: mol.NumAtoms = 6 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) -105: canSmiles: ClC[C@](I)(Br)Cl -105: mol.NumAtoms = 6 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise) -105: . -105: -105: Testing generic smiles <-> canonical smiles -105: smiles: Cl/C=C/F -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U) -105: canSmiles: F/C=C/Cl -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) -105: . -105: -100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= - 90/229 Test #66: test_lssr_4 ...................... Passed 1.72 sec - 91/229 Test #97: test_rotor_2 ..................... Passed 0.53 sec - 92/229 Test #98: test_rotor_3 ..................... Passed 0.49 sec - 93/229 Test #99: test_rotor_4 ..................... Passed 0.47 sec - 94/229 Test #106: test_smiles_2 .................... Passed 0.23 sec -test 110 - Start 110: test_spectrophore_3 - -110: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" -110: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -110: Environment variables: -110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -110: Test timeout computed to be: 1500 -test 111 - Start 111: test_spectrophore_4 - -111: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "4" -111: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -111: Environment variables: -111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -111: Test timeout computed to be: 1500 -test 112 - Start 112: test_spectrophore_5 - -112: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "5" -112: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -112: Environment variables: -112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -112: Test timeout computed to be: 1500 -test 113 - Start 113: test_squareplanar_1 - -113: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" -113: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -113: Environment variables: -113: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -113: Test timeout computed to be: 1500 -test 114 - Start 114: test_squareplanar_2 - -114: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "2" -114: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -114: Environment variables: -114: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -114: Test timeout computed to be: 1500 -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O -101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 -101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ef3_fid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efi_gat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efy_bzc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1egy_9ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eh4_ic1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ejn_agb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek1_ciu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek2_cdu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek8_dem.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eko_i84.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1el4_ctz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ela_0z1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elb_0z4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elc_0z3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eld_0z0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ele_0qn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1els_pah.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1enu_apz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eoc_4nc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eos_u2g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep4_s11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep9_cp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eqc_cts.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1equ_eqi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1erb_etr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1est_tsu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1etr_mit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ets_mid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ev9_gts.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eve_e20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1evi_2pc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew8_pae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew9_mmq.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= @@ -13348,199 +13371,6 @@ 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D1.mol 102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon17.mol -104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N -100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -113: end - 95/229 Test #60: test_gzip_1 ...................... Passed 1.96 sec - 96/229 Test #105: test_smiles_1 .................... Passed 0.36 sec - 97/229 Test #109: test_spectrophore_2 .............. Passed 0.14 sec - 98/229 Test #113: test_squareplanar_1 .............. Passed 0.06 sec -test 115 - Start 115: test_squareplanar_3 - -115: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "3" -115: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -115: Environment variables: -115: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -115: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -115: Test timeout computed to be: 1500 -test 116 - Start 116: test_squareplanar_4 - -116: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "4" -116: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -116: Environment variables: -116: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -116: Test timeout computed to be: 1500 -test 117 - Start 117: test_squareplanar_5 - -117: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "5" -117: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -117: Environment variables: -117: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -117: Test timeout computed to be: 1500 -test 118 - Start 118: test_stereo_1 - -118: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "1" -118: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -118: Environment variables: -118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -118: Test timeout computed to be: 1500 -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 -101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 -101: ref = O[C@@H]1CC[C@@H](CC1)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ex8_a4p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exa_394.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exi_118.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exx_961.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eyw_ten.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ez2_dii.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ezf_in0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f06_2np.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0r_815.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0s_pr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0t_pr1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0u_rpr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3b_gbx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3e_dpz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3f_d4t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4e_tpr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4f_tp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4g_tp4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f57_dcy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f6t_tbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f73_hmn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f74_nay.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8d_9am.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8e_49a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f92_ukp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f9o_pih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fax_dx9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fb7_roc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbg_ahm.sdf 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/cyclohexanetriol_D2.mol @@ -13614,97 +13444,250 @@ 102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C +102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_cis.mol +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_epi.mol +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_allo.mol +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_myo.mol +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_muco.mol +103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec2.mol +103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec3.mol +103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec4.mol +103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec5.mol +103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_20_spec1.mol +103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_26_spec1.mol +103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_59_spec1.mol +103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_30.mol +103: ref = C/C=C/C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_34.mol +103: ref = C/C=C/C(/C=C/C)C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_35.mol +103: ref = C/C=C/C=C/C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_36.mol +103: ref = CC(/C=C/C(O)C)O +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_37.mol +103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_38.mol +103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_39.mol +103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon18.mol -104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 +104: True Shuffling: stereo/canon2.mol +104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon19.mol -104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 +104: True Shuffling: stereo/canon3.mol +104: ref = C[C@@H]1CC[C@H](CC1)C canon3 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon19.mol -104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 +104: True Shuffling: stereo/canon4.mol +104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon20.mol -104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 +104: True Shuffling: stereo/canon5.mol +104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon21.mol -104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 +104: True Shuffling: stereo/canon6.mol +104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon22.mol -104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 +104: True Shuffling: stereo/canon7.mol +104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon23.mol -104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 +104: True Shuffling: stereo/canon8.mol +104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon24.mol -104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 +104: True Shuffling: stereo/canon9.mol +104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans1.mol -104: ref = C/C=C\C[C@H](C/C=C/C)C +104: True Shuffling: stereo/canon10.mol +104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans2.mol -104: ref = C/C=C/C[C@H](C/C=C/C)C +104: True Shuffling: stereo/canon11.mol +104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans3.mol -104: ref = C/C=C/1\CC/C(=C\C)/CC1 +104: True Shuffling: stereo/canon12.mol +104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 104: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N -100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 -100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -114: end - 99/229 Test #114: test_squareplanar_2 .............. Passed 0.14 sec -100/229 Test #111: test_spectrophore_4 .............. Passed 0.17 sec +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon13.mol +104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon14.mol +104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon15.mol +104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon16.mol +104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon17.mol +104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 +105: smiles: C[C@H](O)N +105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) +105: +105: Testing generic smiles <-> canonical smiles +105: smiles: C[C@H](O)N +105: mol.NumAtoms = 4 +105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) +105: canSmiles: C[C@H](O)N +105: mol.NumAtoms = 4 +105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) +105: . +105: +105: Testing generic smiles <-> canonical smiles +105: smiles: Cl[C@@](CCl)(I)Br +105: mol.NumAtoms = 6 +105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) +105: canSmiles: ClC[C@](I)(Br)Cl +105: mol.NumAtoms = 6 +105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise) +105: . +105: +105: Testing generic smiles <-> canonical smiles +105: smiles: Cl/C=C/F +105: mol.NumAtoms = 4 +105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U) +105: canSmiles: F/C=C/Cl +105: mol.NumAtoms = 4 +105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) +105: . +105: +106: smiles: F[Po@SP1](Cl)(Br)I +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) +106: canSmiles: F[Po@SP1](I)(Br)Cl +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) +106: . +106: +106: Testing generic smiles <-> canonical smiles +106: smiles: F[Po@SP2](Br)(Cl)I +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) +106: canSmiles: F[Po@SP1](I)(Br)Cl +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) +106: . +106: +106: Testing generic smiles <-> canonical smiles +106: smiles: F[Po@SP3](Cl)(I)Br +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) +106: canSmiles: F[Po@SP1](I)(Br)Cl +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) +106: . +106: + 87/229 Test #90: test_regressions_228 ............. Passed 0.22 sec +107: Testing generic smiles <-> canonical smiles 107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) @@ -14076,6 +14059,9 @@ 107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) 107: . 107: +66: Shuffling: rings/fullerene60.mdl +113: end +114: end 115: This error can be ignored 115: ============================== 115: *** Open Babel Error in SetConfig @@ -14083,358 +14069,29 @@ 115: end 116: end 117: end -101/229 Test #107: test_smiles_3 .................... Passed 0.42 sec -102/229 Test #110: test_spectrophore_3 .............. Passed 0.23 sec -103/229 Test #112: test_spectrophore_5 .............. Passed 0.19 sec -104/229 Test #115: test_squareplanar_3 .............. Passed 0.12 sec -105/229 Test #116: test_squareplanar_4 .............. Passed 0.09 sec -106/229 Test #117: test_squareplanar_5 .............. Passed 0.08 sec -test 119 - Start 119: test_stereo_2 - -119: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "2" -119: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -119: Environment variables: -119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -119: Test timeout computed to be: 1500 -test 120 - Start 120: test_stereo_3 - -120: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "3" -120: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -120: Environment variables: -120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -120: Test timeout computed to be: 1500 -test 121 - Start 121: test_stereo_4 - -121: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "4" -121: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -121: Environment variables: -121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -121: Test timeout computed to be: 1500 -test 122 - Start 122: test_stereo_5 - -122: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "5" -122: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -122: Environment variables: -122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -122: Test timeout computed to be: 1500 -test 123 - Start 123: test_stereo_6 - -123: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "6" -123: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -123: Environment variables: -123: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -123: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -123: Test timeout computed to be: 1500 -test 124 - Start 124: test_stereoperception_1 - -124: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" -124: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -124: Environment variables: -124: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -124: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -124: Test timeout computed to be: 1500 -test 125 - Start 125: test_stereoperception_2 - -125: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "2" -125: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -125: Environment variables: -125: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -125: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -125: Test timeout computed to be: 1500 -test 126 - Start 126: test_stereoperception_3 - -126: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" -126: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -126: Environment variables: -126: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -126: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -126: Test timeout computed to be: 1500 -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 -101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbh_afp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbz_cc1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcx_184.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcy_564.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcz_156.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd0_254.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd7_ai1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fdk_gle.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fe2_lax.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fel_fen.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fen_aze.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgh_ath.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgi_su1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhv_osb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhw_i5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fi1_rif.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkd_818.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkg_sb3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkh_sbx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fki_sb1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm6_9cr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm8_ddc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmb_hyb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmc_cho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fo3_kif.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7i2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7ni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fp2_hmo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpb_fdp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpi_ahg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpu_prc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1frb_zst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_9dg.sdf -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_cis.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_epi.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_allo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_myo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_muco.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_neo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans4.mol -104: ref = C/C=C/1\CC/C(=C/C)/CC1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans5.mol -104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans6.mol -104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans7.mol -104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans8.mol -104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans9.mol -104: ref = C/C=C/1\C(=C\C)\C1=C/C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans15.mol -104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans16.mol -104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 -100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O -100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 -100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -107/229 Test #118: test_stereo_1 .................... Passed 0.17 sec -108/229 Test #65: test_lssr_3 ...................... Passed 2.12 sec -109/229 Test #104: test_shuffle_5 ................... Passed 0.79 sec -110/229 Test #119: test_stereo_2 .................... Passed 0.16 sec -111/229 Test #120: test_stereo_3 .................... Passed 0.15 sec -112/229 Test #121: test_stereo_4 .................... Passed 0.13 sec -113/229 Test #122: test_stereo_5 .................... Passed 0.12 sec -test 127 - Start 127: test_stereoperception_4 - -127: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" -127: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -127: Environment variables: -127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -127: Test timeout computed to be: 1500 -test 128 - Start 128: test_tautomer_1 - -128: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "1" -128: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -128: Environment variables: -128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -128: Test timeout computed to be: 1500 + 88/229 Test #39: test_cifspacegroup_8 ............. Passed 0.51 sec + 89/229 Test #43: test_cifspacegroup_12 ............ Passed 0.48 sec + 90/229 Test #97: test_rotor_2 ..................... Passed 0.19 sec + 91/229 Test #98: test_rotor_3 ..................... Passed 0.18 sec + 92/229 Test #99: test_rotor_4 ..................... Passed 0.17 sec + 93/229 Test #103: test_shuffle_4 ................... Passed 0.14 sec + 94/229 Test #105: test_smiles_1 .................... Passed 0.13 sec + 95/229 Test #106: test_smiles_2 .................... Passed 0.13 sec + 96/229 Test #107: test_smiles_3 .................... Passed 0.12 sec + 97/229 Test #109: test_spectrophore_2 .............. Passed 0.11 sec + 98/229 Test #110: test_spectrophore_3 .............. Passed 0.10 sec + 99/229 Test #111: test_spectrophore_4 .............. Passed 0.09 sec +100/229 Test #112: test_spectrophore_5 .............. Passed 0.08 sec +101/229 Test #113: test_squareplanar_1 .............. Passed 0.08 sec +102/229 Test #114: test_squareplanar_2 .............. Passed 0.07 sec +103/229 Test #115: test_squareplanar_3 .............. Passed 0.07 sec +104/229 Test #116: test_squareplanar_4 .............. Passed 0.07 sec +105/229 Test #117: test_squareplanar_5 .............. Passed 0.06 sec +106/229 Test #118: test_stereo_1 .................... Passed 0.06 sec +107/229 Test #119: test_stereo_2 .................... Passed 0.05 sec +108/229 Test #120: test_stereo_3 .................... Passed 0.05 sec +109/229 Test #121: test_stereo_4 .................... Passed 0.05 sec +110/229 Test #122: test_stereo_5 .................... Passed 0.04 sec test 129 Start 129: test_tautomer_2 @@ -14480,34 +14137,212 @@ 133: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 133: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 133: Test timeout computed to be: 1500 -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= +test 134 + Start 134: test_tautomer_7 + +134: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" +134: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +134: Environment variables: +134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +134: Test timeout computed to be: 1500 +test 135 + Start 135: test_tautomer_8 + +135: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" +135: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +135: Environment variables: +135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +135: Test timeout computed to be: 1500 +test 136 + Start 136: test_tautomer_9 + +136: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" +136: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +136: Environment variables: +136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +136: Test timeout computed to be: 1500 +test 137 + Start 137: test_tautomer_10 + +137: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" +137: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +137: Environment variables: +137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +137: Test timeout computed to be: 1500 +test 138 + Start 138: test_tautomer_11 + +138: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" +138: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +138: Environment variables: +138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +138: Test timeout computed to be: 1500 +test 139 + Start 139: test_tautomer_12 + +139: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" +139: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +139: Environment variables: +139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +139: Test timeout computed to be: 1500 +test 140 + Start 140: test_tautomer_13 + +140: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" +140: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +140: Environment variables: +140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +140: Test timeout computed to be: 1500 +test 141 + Start 141: test_tautomer_14 + +141: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" +141: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +141: Environment variables: +141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +141: Test timeout computed to be: 1500 +test 142 + Start 142: test_tautomer_15 + +142: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" +142: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +142: Environment variables: +142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +142: Test timeout computed to be: 1500 +test 143 + Start 143: test_tautomer_16 + +143: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" +143: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +143: Environment variables: +143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +143: Test timeout computed to be: 1500 +test 144 + Start 144: test_tautomer_17 + +144: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" +144: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +144: Environment variables: +144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +144: Test timeout computed to be: 1500 +test 145 + Start 145: test_tautomer_18 + +145: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" +145: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +145: Environment variables: +145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +145: Test timeout computed to be: 1500 +test 146 + Start 146: test_tautomer_19 + +146: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" +146: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +146: Environment variables: +146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +146: Test timeout computed to be: 1500 +test 147 + Start 147: test_tautomer_20 + +147: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" +147: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +147: Environment variables: +147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +147: Test timeout computed to be: 1500 +test 148 + Start 148: test_tautomer_21 + +148: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21" +148: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +148: Environment variables: +148: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +148: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +148: Test timeout computed to be: 1500 +test 149 + Start 149: test_tautomer_22 + +149: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "22" +149: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +149: Environment variables: +149: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +149: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +149: Test timeout computed to be: 1500 +test 150 + Start 150: test_tautomer_23 + +150: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "23" +150: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +150: Environment variables: +150: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +150: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +150: Test timeout computed to be: 1500 +test 151 + Start 151: test_tautomer_24 + +151: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "24" +151: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +151: Environment variables: +151: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +151: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +151: Test timeout computed to be: 1500 +test 152 + Start 152: test_tautomer_25 + +152: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "25" +152: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +152: Environment variables: +152: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +152: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +152: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fb7_roc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbg_ahm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbh_afp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbz_cc1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcx_184.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcy_564.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcz_156.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd0_254.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd7_ai1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fdk_gle.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fe2_lax.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fel_fen.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fen_aze.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgh_ath.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgi_su1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhv_osb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhw_i5p.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fi1_rif.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkd_818.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkg_sb3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkh_sbx.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fki_sb1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm6_9cr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm8_ddc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmb_hyb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmc_cho.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fo3_kif.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7i2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7ni.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fp2_hmo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpb_fdp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpi_ahg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpu_prc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1frb_zst.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_9dg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_prp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft4_703.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft7_plu.sdf @@ -14554,150 +14389,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gj9_134.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gjc_130.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gka_axt.sdf -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_scyllo.mol -102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_chiroD.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_chiroL.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O -102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 -100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F -100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -123: structure perception1 -123: structure perception2 -123: structure perception3 -123: structure perception4 -123: structure perception5 -123: structure perception6 -123: structure perception7 -123: structure perception8 -123: structure perception9 -123: structure perception10 -123: structure perception11 -123: structure perception12 -123: structure perception13 -123: structure perception14 -123: structure perception15 -123: structure perception16 -123: structure perception17 -123: structure perception18 -123: structure perception19 -123: structure perception20 -123: Razinger paper, fig. 1: structure a -123: Razinger paper, fig. 1: structure b -123: Razinger paper, fig. 1: structure c -123: Razinger paper, fig. 1: structure d -123: Razinger paper, fig. 1: structure e -123: Razinger paper, fig. 1: structure f -123: Razinger paper, fig. 1: structure g -123: Razinger paper, fig. 1: structure h -123: Razinger paper, fig. 1: structure i -123: Razinger paper, fig. 1: structure j -123: Razinger paper, fig. 1: structure k -123: Razinger paper, fig. 1: structure l -124: N[C@H](F)O -124: -114/229 Test #102: test_shuffle_3 ................... Passed 0.92 sec -115/229 Test #124: test_stereoperception_1 .......... Passed 0.20 sec -test 134 - Start 134: test_tautomer_7 - -134: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" -134: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -134: Environment variables: -134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -134: Test timeout computed to be: 1500 -test 135 - Start 135: test_tautomer_8 - -135: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" -135: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -135: Environment variables: -135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -135: Test timeout computed to be: 1500 -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gkl_fer.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1glj_ats.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gm8_sox.sdf @@ -14705,11 +14396,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnq_cag.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpk_hup.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpn_hub.sdf -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -123: Razinger paper, fig. 1: structure m 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpu_thd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqg_dcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqh_koj.sdf @@ -14719,19 +14405,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs4_zk5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs5_nlg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gss_lee.sdf -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C -101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gsz_r71.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_3om.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_anc.sdf @@ -14743,64 +14416,12 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw9_lxc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gwx_433.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gx2_bho.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gxz_brt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyk_cdg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gym_myg.sdf -116/229 Test #127: test_stereoperception_4 .......... Passed 0.22 sec -test 136 - Start 136: test_tautomer_9 - -136: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" -136: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -136: Environment variables: -136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -136: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyq_nbd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzf_nir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzm_lda.sdf -125: F/C=C/F -125: -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F -117/229 Test #125: test_stereoperception_2 .......... Passed 0.31 sec -test 137 - Start 137: test_tautomer_10 - -137: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" -137: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -137: Environment variables: -137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -137: Test timeout computed to be: 1500 -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C -101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzp_gm2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_pii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_twt.sdf @@ -14808,24 +14429,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h0s_fa6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1d_bia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1m_kmp.sdf -100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -126: F[C@@](I)(Br)Cl -126: -126: F[C@H](Br)Cl -126: -126: FC(Br)Cl -126: -126: FC(Br)Cl -126: -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h22_e10.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h23_e12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h2j_dcb.sdf @@ -14833,27 +14436,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h36_r88.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h37_r02.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h39_r03.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -118/229 Test #126: test_stereoperception_3 .......... Passed 0.35 sec -test 138 - Start 138: test_tautomer_11 - -138: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" -138: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -138: Environment variables: -138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -138: Test timeout computed to be: 1500 -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3a_r04.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3b_r46.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3c_r79.sdf @@ -14862,49 +14444,9 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h69_arh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h7x_urf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h82_gzz.sdf -119/229 Test #131: test_tautomer_4 .................. Passed 0.24 sec -test 139 - Start 139: test_tautomer_12 - -139: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" -139: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -139: Environment variables: -139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -139: Test timeout computed to be: 1500 -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 -101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8d_phw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8l_gem.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9u_lg2.sdf -120/229 Test #132: test_tautomer_5 .................. Passed 0.24 sec -test 140 - Start 140: test_tautomer_13 - -140: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" -140: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -140: Environment variables: -140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -140: Test timeout computed to be: 1500 -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9z_rwf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hak_k21.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb1_ocv.sdf @@ -14916,60 +14458,79 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hf6_ctr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfc_plh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfp_mot.sdf -123: Razinger paper, fig. 1: structure n -123: Razinger paper, fig. 1: structure o -123: Razinger paper, fig. 1: structure p -121/229 Test #129: test_tautomer_2 .................. Passed 0.33 sec -122/229 Test #133: test_tautomer_6 .................. Passed 0.26 sec -test 141 - Start 141: test_tautomer_14 - -141: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" -141: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -141: Environment variables: -141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -141: Test timeout computed to be: 1500 -test 142 - Start 142: test_tautomer_15 - -142: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" -142: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -142: Environment variables: -142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -142: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfs_l04.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hg4_lpp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hge_mna.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgi_ana.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgj_amn.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 +100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F +100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F +100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfs_l04.sdf -123/229 Test #123: test_stereo_6 .................... Passed 0.50 sec -124/229 Test #136: test_tautomer_9 .................. Passed 0.32 sec -test 143 - Start 143: test_tautomer_16 - -143: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" -143: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -143: Environment variables: -143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -143: Test timeout computed to be: 1500 -test 144 - Start 144: test_tautomer_17 - -144: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" -144: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -144: Environment variables: -144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -144: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= @@ -15116,13 +14677,28 @@ 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: stereo/error2.smi +100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O +100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 -101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15131,6 +14707,8 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15145,8 +14723,6 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 -101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15155,6 +14731,8 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15169,8 +14747,6 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1 -101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15179,6 +14755,8 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15190,136 +14768,9 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hg4_lpp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hge_mna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgi_ana.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgj_amn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hii_c20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hiy_3an.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hj1_aoe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkd_gyp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkn_n2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hld_brb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hlk_113.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hmr_ela.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hna_gdn.sdf -125/229 Test #134: test_tautomer_7 .................. Passed 0.46 sec -126/229 Test #137: test_tautomer_10 ................. Passed 0.34 sec -127/229 Test #135: test_tautomer_8 .................. Passed 0.44 sec -128/229 Test #138: test_tautomer_11 ................. Passed 0.28 sec -129/229 Test #140: test_tautomer_13 ................. Passed 0.25 sec -130/229 Test #141: test_tautomer_14 ................. Passed 0.22 sec -131/229 Test #142: test_tautomer_15 ................. Passed 0.19 sec -132/229 Test #128: test_tautomer_1 .................. Passed 0.57 sec -133/229 Test #130: test_tautomer_3 .................. Passed 0.53 sec -test 145 - Start 145: test_tautomer_18 - -145: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" -145: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -145: Environment variables: -145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -145: Test timeout computed to be: 1500 -test 146 - Start 146: test_tautomer_19 - -146: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" -146: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -146: Environment variables: -146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -146: Test timeout computed to be: 1500 -test 147 - Start 147: test_tautomer_20 - -147: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" -147: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -147: Environment variables: -147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -147: Test timeout computed to be: 1500 -test 148 - Start 148: test_tautomer_21 - -148: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21" -148: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -148: Environment variables: -148: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -148: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -148: Test timeout computed to be: 1500 -test 149 - Start 149: test_tautomer_22 - -149: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "22" -149: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -149: Environment variables: -149: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -149: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -149: Test timeout computed to be: 1500 -test 150 - Start 150: test_tautomer_23 - -150: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "23" -150: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -150: Environment variables: -150: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -150: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -150: Test timeout computed to be: 1500 -test 151 - Start 151: test_tautomer_24 - -151: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "24" -151: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -151: Environment variables: -151: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -151: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -151: Test timeout computed to be: 1500 -test 152 - Start 152: test_tautomer_25 - -152: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "25" -152: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -152: Environment variables: -152: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -152: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -152: Test timeout computed to be: 1500 -test 153 - Start 153: test_tautomer_26 - -153: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "26" -153: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -153: Environment variables: -153: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -153: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -153: Test timeout computed to be: 1500 -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: stereo/error2.smi -100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C -101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15328,6 +14779,8 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O +101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15342,8 +14795,6 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 -101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15352,6 +14803,8 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 +101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15366,8 +14819,6 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1 -101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15376,6 +14827,8 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C +101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15390,52 +14843,6 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hni_aaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnn_skf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnv_tbo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ho4_pxp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpo_uni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpv_478.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpz_aap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hqg_orn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hrn_03d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht5_fl2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht8_34c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hte_g23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1htf_g26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hti_pga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu0_oxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu9_4hm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hug_auc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1huo_tte.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvh_q82.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwr_216.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7g_az2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7m_cg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_9hx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_imr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i83_ntu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i8z_inl.sdf -101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15444,7 +14851,8 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= +101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 +101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15456,31 +14864,9 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -134/229 Test #144: test_tautomer_17 ................. Passed 0.17 sec -test 154 - Start 154: test_tautomer_27 - -154: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "27" -154: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -154: Environment variables: -154: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -154: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -154: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i91_inq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9q_iof.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iay_avg.sdf -100: ==================== end doRoundtrip ========================= -100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12 -101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15488,23 +14874,9 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -135/229 Test #146: test_tautomer_19 ................. Passed 0.18 sec -test 155 - Start 155: test_tautomer_28 - -155: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "28" -155: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -155: Environment variables: -155: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -155: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -155: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ida_0po.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1idb_0do.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ie8_kh1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iei_zes.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if2_129.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if7_sbr.sdf 101: ==================== end doRoundtrip ========================= +101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br +101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15519,11 +14891,266 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: stereo/incorrect_canon1.mol -101: ref = CC1CCC2(CC1)CCCCC2 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -136/229 Test #139: test_tautomer_12 ................. Passed 0.48 sec +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 +101: ref = O[C@@H]1CC[C@@H](CC1)O +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 +101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_neo.mol +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_scyllo.mol +102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_chiroD.mol +102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_chiroL.mol +102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O +102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon18.mol +104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon19.mol +104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon19.mol +104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon20.mol +104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon21.mol +104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon22.mol +104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon23.mol +104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon24.mol +104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans1.mol +104: ref = C/C=C\C[C@H](C/C=C/C)C +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans2.mol +104: ref = C/C=C/C[C@H](C/C=C/C)C +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans3.mol +104: ref = C/C=C/1\CC/C(=C\C)/CC1 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans4.mol +104: ref = C/C=C/1\CC/C(=C/C)/CC1 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans5.mol +104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans6.mol +104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans7.mol +104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans8.mol +104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans9.mol +104: ref = C/C=C/1\C(=C\C)\C1=C/C +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans15.mol +104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans16.mol +104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +123: structure perception1 +123: structure perception2 +123: structure perception3 +123: structure perception4 +123: structure perception5 +123: structure perception6 +123: structure perception7 +123: structure perception8 +123: structure perception9 +123: structure perception10 +123: structure perception11 +123: structure perception12 +123: structure perception13 +123: structure perception14 +123: structure perception15 +123: structure perception16 +123: structure perception17 +123: structure perception18 +123: structure perception19 +123: structure perception20 +123: Razinger paper, fig. 1: structure a +123: Razinger paper, fig. 1: structure b +123: Razinger paper, fig. 1: structure c +123: Razinger paper, fig. 1: structure d +123: Razinger paper, fig. 1: structure e +123: Razinger paper, fig. 1: structure f +123: Razinger paper, fig. 1: structure g +123: Razinger paper, fig. 1: structure h +123: Razinger paper, fig. 1: structure i +123: Razinger paper, fig. 1: structure j +123: Razinger paper, fig. 1: structure k +123: Razinger paper, fig. 1: structure l +123: Razinger paper, fig. 1: structure m +125: F/C=C/F +125: +124: N[C@H](F)O +124: +126: F[C@@](I)(Br)Cl +126: +126: F[C@H](Br)Cl +126: +126: FC(Br)Cl +126: +126: FC(Br)Cl +126: +111/229 Test #102: test_shuffle_3 ................... Passed 0.30 sec +112/229 Test #104: test_shuffle_5 ................... Passed 0.28 sec +113/229 Test #124: test_stereoperception_1 .......... Passed 0.18 sec +114/229 Test #125: test_stereoperception_2 .......... Passed 0.17 sec +115/229 Test #126: test_stereoperception_3 .......... Passed 0.17 sec +116/229 Test #127: test_stereoperception_4 .......... Passed 0.16 sec +117/229 Test #128: test_tautomer_1 .................. Passed 0.16 sec +118/229 Test #129: test_tautomer_2 .................. Passed 0.15 sec +119/229 Test #131: test_tautomer_4 .................. Passed 0.13 sec +120/229 Test #132: test_tautomer_5 .................. Passed 0.12 sec +121/229 Test #133: test_tautomer_6 .................. Passed 0.12 sec +122/229 Test #134: test_tautomer_7 .................. Passed 0.11 sec +123/229 Test #135: test_tautomer_8 .................. Passed 0.11 sec +124/229 Test #138: test_tautomer_11 ................. Passed 0.10 sec +test 153 + Start 153: test_tautomer_26 + +153: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "26" +153: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +153: Environment variables: +153: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +153: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +153: Test timeout computed to be: 1500 +test 154 + Start 154: test_tautomer_27 + +154: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "27" +154: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +154: Environment variables: +154: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +154: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +154: Test timeout computed to be: 1500 +test 155 + Start 155: test_tautomer_28 + +155: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "28" +155: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +155: Environment variables: +155: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +155: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +155: Test timeout computed to be: 1500 test 156 Start 156: test_tetrahedral_1 @@ -15533,24 +15160,6 @@ 156: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 156: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 156: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if9_sbb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1igb_ipo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ijr_cc0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ik3_13s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikg_rex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_dal.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_rey.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikv_efz.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: stereo/incorrect_canon2.mol -101: ref = C1CCC2C(C1)CC1(C2)CCC1 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 -100: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikx_pnu.sdf -137/229 Test #147: test_tautomer_20 ................. Passed 0.22 sec test 157 Start 157: test_tetrahedral_2 @@ -15560,19 +15169,6 @@ 157: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 157: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 157: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iky_msd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il5_ddp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il9_mog.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1imb_lip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inf_st4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ing_st5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inh_st6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inw_axp.sdf -100: ==================== end doRoundtrip ========================= -100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 -138/229 Test #101: test_shuffle_2 ................... Passed 1.66 sec -139/229 Test #143: test_tautomer_16 ................. Passed 0.29 sec -140/229 Test #156: test_tetrahedral_1 ............... Passed 0.05 sec test 158 Start 158: test_tetrahedral_3 @@ -15600,35 +15196,6 @@ 160: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 160: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 160: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iop_he6.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iov_pob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iql_xmj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ish_enp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1isi_enq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ism_nca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iss_mcg.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -157: ============================== -157: *** Open Babel Error in SetConfig -157: OBTetrahedralStereo::SetConfig : center atom id is invalid. -157: ============================== -157: *** Open Babel Error in SetConfig -157: OBTetrahedralStereo::SetConfig : from/towards atom id is invalid. -157: ============================== -157: *** Open Babel Error in SetConfig -157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. -141/229 Test #152: test_tautomer_25 ................. Passed 0.21 sec -142/229 Test #157: test_tetrahedral_2 ............... Passed 0.07 sec test 161 Start 161: test_tetranonplanar_1 @@ -15647,21 +15214,6 @@ 162: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 162: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 162: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1it6_cyu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1itu_cil.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iut_pab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivc_st2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivd_st1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ive_st3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivp_1zk.sdf -100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 -143/229 Test #159: test_tetrahedral_4 ............... Passed 0.05 sec -160: ============================== -160: *** Open Babel Error in ToConfig -160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. -144/229 Test #151: test_tautomer_24 ................. Passed 0.24 sec -145/229 Test #158: test_tetrahedral_3 ............... Passed 0.07 sec -146/229 Test #161: test_tetranonplanar_1 ............ Passed 0.02 sec test 163 Start 163: test_uniqueid_1 @@ -15698,6 +15250,110 @@ 166: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 166: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 166: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hii_c20.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hiy_3an.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hj1_aoe.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkd_gyp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkn_n2m.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hld_brb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hlk_113.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hmr_ela.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hna_gdn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hni_aaa.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnn_skf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnv_tbo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ho4_pxp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpo_uni.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpv_478.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpz_aap.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hqg_orn.sdf +61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvh_q82.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwr_216.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7g_az2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7m_cg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_9hx.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_imr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i83_ntu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i8z_inl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i91_inq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9q_iof.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iay_avg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ida_0po.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1idb_0do.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ie8_kh1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iei_zes.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if2_129.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if7_sbr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if9_sbb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1igb_ipo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ijr_cc0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ik3_13s.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikg_rex.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_dal.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_rey.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikv_efz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikx_pnu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iky_msd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il5_ddp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il9_mog.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1imb_lip.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inf_st4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ing_st5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inh_st6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inw_axp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iop_he6.sdf +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iov_pob.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iql_xmj.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ish_enp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1isi_enq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ism_nca.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iss_mcg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1it6_cyu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1itu_cil.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iut_pab.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivc_st2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivd_st1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ive_st3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivp_1zk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivq_0px.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivr_cba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iwh_pem.sdf @@ -15718,25 +15374,196 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4i_tst.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4r_001.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j51_tcz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j6z_rho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j78_vdy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j7e_jy.sdf +100: ==================== end doRoundtrip ========================= +100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] -100: ==================== start doRoundtrip ========================= -154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -147/229 Test #150: test_tautomer_23 ................. Passed 0.34 sec -148/229 Test #153: test_tautomer_26 ................. Passed 0.29 sec -149/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.26 sec +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 +101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 +101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C +101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C +101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 +101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +123: Razinger paper, fig. 1: structure n +123: Razinger paper, fig. 1: structure o +123: Razinger paper, fig. 1: structure p +125/229 Test #137: test_tautomer_10 ................. Passed 0.17 sec +126/229 Test #136: test_tautomer_9 .................. Passed 0.18 sec +127/229 Test #140: test_tautomer_13 ................. Passed 0.16 sec +128/229 Test #141: test_tautomer_14 ................. Passed 0.16 sec +149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. +157: ============================== +157: *** Open Babel Error in SetConfig +157: OBTetrahedralStereo::SetConfig : center atom id is invalid. +157: ============================== +157: *** Open Babel Error in SetConfig +157: OBTetrahedralStereo::SetConfig : from/towards atom id is invalid. +157: ============================== +157: *** Open Babel Error in SetConfig +157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. +160: ============================== +160: *** Open Babel Error in ToConfig +160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. +129/229 Test #130: test_tautomer_3 .................. Passed 0.21 sec +130/229 Test #139: test_tautomer_12 ................. Passed 0.16 sec +131/229 Test #142: test_tautomer_15 ................. Passed 0.15 sec +132/229 Test #143: test_tautomer_16 ................. Passed 0.15 sec +133/229 Test #144: test_tautomer_17 ................. Passed 0.14 sec +134/229 Test #145: test_tautomer_18 ................. Passed 0.14 sec +135/229 Test #146: test_tautomer_19 ................. Passed 0.13 sec +136/229 Test #147: test_tautomer_20 ................. Passed 0.13 sec +137/229 Test #148: test_tautomer_21 ................. Passed 0.13 sec +138/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.12 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -150/229 Test #160: test_tetrahedral_5 ............... Passed 0.13 sec -151/229 Test #162: test_tetraplanar_1 ............... Passed 0.10 sec -152/229 Test #164: test_uniqueid_2 .................. Passed 0.04 sec +139/229 Test #150: test_tautomer_23 ................. Passed 0.12 sec +140/229 Test #151: test_tautomer_24 ................. Passed 0.11 sec +141/229 Test #156: test_tetrahedral_1 ............... Passed 0.06 sec +142/229 Test #157: test_tetrahedral_2 ............... Passed 0.05 sec +143/229 Test #158: test_tetrahedral_3 ............... Passed 0.05 sec +144/229 Test #159: test_tetrahedral_4 ............... Passed 0.05 sec +145/229 Test #160: test_tetrahedral_5 ............... Passed 0.04 sec +146/229 Test #161: test_tetranonplanar_1 ............ Passed 0.04 sec +147/229 Test #162: test_tetraplanar_1 ............... Passed 0.03 sec +148/229 Test #163: test_uniqueid_1 .................. Passed 0.02 sec test 167 Start 167: test_aromatest_1 @@ -15791,126 +15618,6 @@ 172: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 172: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 172: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j91_tbs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jao_0d3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jaq_01s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_acq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_tmf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcm_137.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcq_739.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcs_fii.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jct_gkr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcx_pai.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdj_cfp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdt_mta.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdz_fmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1je1_gmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jep_dfl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jf2_czh.sdf -100: ==================== end doRoundtrip ========================= -100: ============================== -100: *** Open Babel Warning in ParseSmiles -100: Failed to kekulize aromatic SMILES -100: -100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP1](Cl)(Br)I -100: ref = F[Po@SP1](I)(Br)Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP2](Br)(Cl)I -100: ref = F[Po@SP1](I)(Br)Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP3](Cl)(I)Br -100: ref = F[Po@SP1](I)(Br)Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -167: -167: # Testing aromaticity perception... -168: # Unit tests for OBAtom -169: # Unit tests for OBAtom -169: 0 -169: 4294967295 -169: ok 3 -170: # Unit tests for OBAtom -170: 0 -170: 255 -170: 200 -170: 44 -170: ok 4 -171: # Unit tests for OBAtom -171: ok 5 -171: ok 6 -153/229 Test #108: test_spectrophore_1 .............. Passed 1.66 sec -154/229 Test #145: test_tautomer_18 ................. Passed 0.50 sec -155/229 Test #155: test_tautomer_28 ................. Passed 0.31 sec -156/229 Test #163: test_uniqueid_1 .................. Passed 0.16 sec -157/229 Test #168: test_atom_1 ...................... Passed 0.07 sec -158/229 Test #169: test_atom_2 ...................... Passed 0.05 sec -159/229 Test #170: test_atom_3 ...................... Passed 0.05 sec -160/229 Test #171: test_atom_4 ...................... Passed 0.04 sec test 173 Start 173: test_cansmi_1 @@ -15983,46 +15690,6 @@ 180: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 180: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 180: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jg0_ddt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jgt_cma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jh1_jst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jha_aam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhm_5mb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jho_rmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhp_5ob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhq_pmo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhr_p2p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhu_pcr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jii_383.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jij_629.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jik_545.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jil_485.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jin_ktn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jiz_cgs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jj9_bbt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjb_pe7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjc_fa5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jje_bys.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjt_bds.sdf -172: # Unit tests for OBBond -172: ok 3 -149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -173: -174: # Testing MMFF94 Charge Model... -175: # Testing GASTEIGER Charge Model... -176: # Unit tests for data tables -176: 1..2 -176: ok 1 -176: ok 2 -178: # Testing Ghemical Force Field... -161/229 Test #100: test_shuffle_1 ................... Passed 2.04 sec -162/229 Test #148: test_tautomer_21 ................. Passed 0.58 sec -163/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.56 sec -test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. - -164/229 Test #165: test_maereader_1 ................. Passed 0.23 sec -165/229 Test #172: test_bond_1 ...................... Passed 0.13 sec -166/229 Test #176: test_datatest_1 .................. Passed 0.07 sec test 181 Start 181: test_ffmmff94_3 @@ -16077,6 +15744,82 @@ 186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 186: Test timeout computed to be: 1500 +test 187 + Start 187: test_format_1 + +187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" +187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +187: Environment variables: +187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +187: Test timeout computed to be: 1500 +test 188 + Start 188: test_formula_1 + +188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" +188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +188: Environment variables: +188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +188: Test timeout computed to be: 1500 +test 189 + Start 189: test_internalcoord_1 + +189: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "internalcoord" "1" +189: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +189: Environment variables: +189: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +189: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +189: Test timeout computed to be: 1500 +test 190 + Start 190: test_invalidsmarts_1 + +190: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmarts" "1" +190: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +190: Environment variables: +190: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +190: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +190: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j6z_rho.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j78_vdy.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j7e_jy.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j91_tbs.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jao_0d3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jaq_01s.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_acq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_tmf.sdf +61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhu_pcr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jii_383.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jij_629.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jik_545.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jil_485.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jin_ktn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jiz_cgs.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jj9_bbt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjb_pe7.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjc_fa5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jje_bys.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjt_bds.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jk7_oka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jki_dg6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jkx_138.sdf @@ -16097,8 +15840,510 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jv4_tzl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvi_rhc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvu_c2p.sdf -179: # Testing MMFF94 Force Field... -180: # Testing MMFF94 Force Field... +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvz_cen.sdf +61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzc_bne.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzn_bm6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzs_669.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0t_at1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0u_so1.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ============================== +100: *** Open Babel Warning in ParseSmiles +100: Failed to kekulize aromatic SMILES +100: +100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: F[Po@SP1](Cl)(Br)I +100: ref = F[Po@SP1](I)(Br)Cl +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: F[Po@SP2](Br)(Cl)I +100: ref = F[Po@SP1](I)(Br)Cl +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: F[Po@SP3](Cl)(I)Br +100: ref = F[Po@SP1](I)(Br)Cl +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 +101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 +101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1 +101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C +101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 +101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1 +101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 +101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12 +101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: stereo/incorrect_canon1.mol +101: ref = CC1CCC2(CC1)CCCCC2 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: stereo/incorrect_canon2.mol +101: ref = C1CCC2C(C1)CC1(C2)CCC1 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +149/229 Test #123: test_stereo_6 .................... Passed 0.42 sec +150/229 Test #164: test_uniqueid_2 .................. Passed 0.18 sec +151/229 Test #153: test_tautomer_26 ................. Passed 0.23 sec +154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. +167: +167: # Testing aromaticity perception... 167: ok 1 167: ok 2 167: ok 3 @@ -16809,50 +17054,23 @@ 167: ok 708 167: ok 709 167: ok 710 -181: # Testing MMFF94 Force Field... -182: # Testing MMFF94 Force Field... -183: # Testing MMFF94 Force Field... -184: # Testing MMFF94 Force Field... -184: ============================== -184: *** Open Babel Error in SafeOpen -184: Unable to open file '/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode -184: Bail out! Cannot read file /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt -167/229 Test #167: test_aromatest_1 ................. Passed 0.31 sec -168/229 Test #184: test_ffmmff94_6 .................. Passed 0.06 sec -test 187 - Start 187: test_format_1 - -187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" -187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -187: Environment variables: -187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -187: Test timeout computed to be: 1500 -test 188 - Start 188: test_formula_1 - -188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" -188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -188: Environment variables: -188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -188: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvz_cen.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jwt_bli.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx1_dfv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx6_ai2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jzs_mrc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0u_dea.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0y_cno.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1i_fd1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1j_fd2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1l_fd3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1m_fd4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1o_ign.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1p_mel.sdf -185: # Testing UFF Force Field... -177: # Testing GAFF Force Field... -186: # Testing molecular formal charges... +168: # Unit tests for OBAtom +169: # Unit tests for OBAtom +169: 0 +169: 4294967295 +169: ok 3 +170: # Unit tests for OBAtom +170: 0 +170: 255 +170: 200 +170: 44 +170: ok 4 +171: # Unit tests for OBAtom +171: ok 5 +171: ok 6 +172: # Unit tests for OBBond +172: ok 3 +173: 173: # Testing Canonical SMILES Generation ... 173: ok 1 # number of heavy atoms match 173: ok 2 # number of heavy atoms match @@ -16966,26 +17184,6 @@ 173: ok 110 # number of heavy atoms match 173: ok 111 # number of heavy atoms match 173: ok 112 # number of heavy atoms match -188: # Testing molecular formulas... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k2o_rfa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3t_brz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3u_iad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4g_aiq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4h_apq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k5s_gro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k70_hpy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k74_544.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7e_iag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7f_iav.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k90_3at.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kak_fnp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kav_fep.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbo_340.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbq_936.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kc7_ppr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kdk_dht.sdf 173: ok 113 # number of heavy atoms match 173: ok 114 # number of heavy atoms match 173: ok 115 # number of heavy atoms match @@ -17097,1015 +17295,8 @@ 173: ok 221 # number of heavy atoms match 173: ok 222 # number of heavy atoms match 173: ok 223 # number of heavy atoms match -185: ok 1 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) -185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) -185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) -185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) -185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) -185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) -185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) -185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) -185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) -185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) -185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) -185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) -185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) -185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) -185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) -185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) -185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) -185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) -185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) -185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) -185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) -185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) -185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) -185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) -185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) -185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) -185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) -185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) -185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) -185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) -185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) -185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) -185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) -185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) -185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) -185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) -185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) -185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) -185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) -185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) -185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) -185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) -185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) -185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) -185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) -185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) -185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) -185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) -185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) -185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) -185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) -185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) -185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) -185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) -185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) -185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) -185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) -185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) -185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) -185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) -185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) -185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) -185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) -185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) -185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) -185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) -185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) -185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) -185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) -185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) -185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) -185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) -185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) -185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) -185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) -185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) -185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) -185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) -185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) -185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) -185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) -185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) -185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) -185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) -185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) -185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) -185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) -185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) -185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) -185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) -185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) -185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) -185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) -185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) -185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) -185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) -185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) -185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) -185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) -185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) -185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) -185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) -185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) -185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) -185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) -185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) -185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) -185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) -185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) -185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) -185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) -185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) -185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) -185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) -185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) -185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) -185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) -185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke6_ls2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke7_ls3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke8_ls4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kek_htl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgj_fl8.sdf -169/229 Test #166: test_maereader_2 ................. Passed 0.51 sec -test 189 - Start 189: test_internalcoord_1 - -189: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "internalcoord" "1" -189: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -189: Environment variables: -189: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -189: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -189: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgt_pml.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1khf_pep.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki3_pe2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki4_btd.sdf -185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) -185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) -185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) -185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) -185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) -185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) -185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) -185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) -185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) -185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) -185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) -185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) -185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) -185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) -185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) -185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) -185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) -185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) -185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) -185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) -185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) -178: ok 1 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) -178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) -178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) -178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) -178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) -178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) -178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) -178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) -178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) -178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) -178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) -178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) -178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) -178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) -178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) -178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) -178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) -178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) -178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) -178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) -178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) -178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) -178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) -178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) -178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) -178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) -178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) -178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) -178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) -178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) -178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) -185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) -185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) -185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) -185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) -185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) -185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) -185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) -185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) -185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) -185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) -185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) -185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) -185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) -185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) -185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) -185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) -185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) -185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) -185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) -185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) -185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) -185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) -185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) -185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) -185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) -185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) -187: # Unit tests for OBFormat -187: 1..4 -187: ok 1 -187: ok 2 -187: ok 3 -187: ok 4 -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) -185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) -185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) -185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) -185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) -185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 2 # gradients -185: ok 3 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 1.733, 15.535, -2.708) ( 1.768, 15.569, -2.688) ( 2.02, 0.22, 0.73) -185: bond ( 36.601, -0.298, 9.660) ( 36.629, -0.276, 9.662) ( 0.08, 0.65, 0.02) -185: angle (-34.951, 16.312, -8.707) (-34.945, 16.324, -8.707) ( 0.02, 0.07, 0.00) -185: torsion ( 0.899, 0.109, -3.428) ( 0.900, 0.109, -3.411) ( 0.10, 0.00, 0.49) -185: oop ( -0.001, -0.000, 0.001) ( -0.000, -0.000, 0.002) ( 0.00, 0.00, 0.00) -185: vdw ( -0.816, -0.587, -0.234) ( -0.816, -0.587, -0.234) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (151.770, -56.591, -673.348) (153.483, -56.550, -652.718) ( 1.13, 0.07, 3.06) -185: bond (-73.273, -40.784, -20.641) (-73.245, -40.761, -20.639) ( 0.04, 0.06, 0.01) -185: angle ( 49.771, -31.536, 12.075) ( 49.779, -31.523, 12.077) ( 0.02, 0.04, 0.02) -185: torsion (175.271, 15.729, -664.778) (176.947, 15.734, -644.154) ( 0.96, 0.03, 3.10) -185: oop ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 11.806, -5.798, 2.973) ( 11.813, -5.787, 2.977) ( 0.06, 0.19, 0.14) -185: bond ( 2.228, 3.391, 0.698) ( 2.233, 3.401, 0.698) ( 0.20, 0.30, 0.03) -185: angle ( 13.563, -9.579, 3.275) ( 13.565, -9.578, 3.275) ( 0.02, 0.01, 0.00) -185: torsion ( -0.011, -0.001, 0.038) ( -0.011, -0.001, 0.041) ( 0.00, 0.00, 0.01) -185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.974, 0.392, -1.037) ( -3.974, 0.392, -1.037) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 14.242, 5.943, 3.893) ( 14.248, 5.955, 3.897) ( 0.04, 0.21, 0.10) -185: bond ( 3.136, -6.002, 0.637) ( 3.139, -5.991, 0.637) ( 0.10, 0.19, 0.01) -185: angle ( 22.453, 12.440, 6.327) ( 22.455, 12.441, 6.327) ( 0.01, 0.01, 0.00) -185: torsion ( 0.013, 0.002, -0.055) ( 0.014, 0.002, -0.052) ( 0.00, 0.00, 0.02) -185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.361, -0.496, -3.015) (-11.361, -0.496, -3.015) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-17.209, -11.517, -0.591) (-17.203, -11.504, -0.586) ( 0.04, 0.11, 0.32) -185: bond ( 0.266, -0.558, 0.053) ( 0.269, -0.546, 0.054) ( 0.08, 0.66, 0.00) -185: angle (-20.390, -10.603, -5.721) (-20.387, -10.602, -5.720) ( 0.01, 0.01, 0.00) -185: torsion ( -1.066, -0.129, 4.031) ( -1.065, -0.129, 4.036) ( 0.03, 0.00, 0.13) -185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 3.981, -0.227, 1.044) ( 3.981, -0.227, 1.044) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-372.179, 47.701, 1341.442) (-363.825, 47.767, 1443.549) ( 2.24, 0.14, 7.61) -185: bond ( 44.275, 62.791, 13.700) ( 44.295, 62.831, 13.702) ( 0.04, 0.06, 0.01) -185: angle (-26.067, 19.537, -6.133) (-26.059, 19.542, -6.123) ( 0.03, 0.02, 0.15) -185: torsion (-401.951, -35.014, 1330.809) (-393.626, -34.991, 1432.904) ( 2.07, 0.07, 7.67) -185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 11.565, 0.386, 3.065) ( 11.565, 0.386, 3.065) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (197.185, 4.513, -825.382) (199.717, 4.550, -794.431) ( 1.28, 0.80, 3.75) -185: bond (-13.334, -18.685, -4.116) (-13.320, -18.657, -4.115) ( 0.11, 0.15, 0.04) -185: angle ( -4.410, 3.395, -1.131) ( -4.408, 3.396, -1.128) ( 0.04, 0.03, 0.25) -185: torsion (214.325, 19.270, -820.312) (216.841, 19.277, -789.365) ( 1.17, 0.04, 3.77) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.604, 0.534, 0.177) ( 0.604, 0.534, 0.177) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 4 # gradients -185: ok 5 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 40.034, 81.741, -137.730) ( 40.064, 81.759, -137.705) ( 0.07, 0.02, 0.02) -185: bond ( 80.618, 6.003, -10.147) ( 80.638, 6.021, -10.129) ( 0.02, 0.30, 0.18) -185: angle (-26.047, 65.441, -112.824) (-26.038, 65.449, -112.813) ( 0.04, 0.01, 0.01) -185: torsion ( -0.314, 2.650, -1.502) ( -0.314, 2.652, -1.500) ( 0.00, 0.10, 0.13) -185: oop ( -0.000, 0.071, 0.042) ( -0.000, 0.060, 0.035) ( 0.00, 0.08, 0.03) -185: vdw (-14.222, 7.576, -13.299) (-14.222, 7.576, -13.299) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-77.104, -139.691, 232.139) (-77.049, -139.571, 232.243) ( 0.07, 0.09, 0.04) -185: bond ( 24.274, -26.329, 45.326) ( 24.304, -26.317, 45.362) ( 0.12, 0.05, 0.08) -185: angle (-101.417, -109.290, 188.550) (-101.392, -109.285, 188.561) ( 0.02, 0.00, 0.01) -185: torsion ( 0.039, -3.547, -1.434) ( 0.039, -3.539, -1.431) ( 0.00, 0.23, 0.20) -185: oop ( -0.000, -0.525, -0.303) ( -0.000, -0.430, -0.249) ( 0.00, 5.00, 1.64) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-31.877, -2.025, 1.109) (-31.862, -2.034, 1.121) ( 0.05, 0.45, 1.05) -185: bond (-14.354, -14.094, 24.209) (-14.347, -14.088, 24.229) ( 0.05, 0.05, 0.08) -185: angle (-20.650, 5.239, -9.179) (-20.642, 5.239, -9.177) ( 0.04, 0.01, 0.02) -185: torsion ( 0.001, -1.001, -0.581) ( 0.001, -0.999, -0.580) ( 0.00, 0.22, 0.04) -185: oop ( -0.000, 0.093, 0.054) ( -0.000, 0.075, 0.043) ( 0.00, 0.17, 0.06) -185: vdw ( 3.126, 7.739, -13.395) ( 3.126, 7.739, -13.395) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 95.636, 128.805, -196.780) ( 95.687, 128.644, -196.844) ( 0.05, 0.13, 0.03) -185: bond (-89.693, 75.277, -132.994) (-89.659, 75.286, -132.965) ( 0.04, 0.01, 0.02) -185: angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01) -185: torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05) -185: oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55) -189: # Unit tests for z-matrix conversion -189: 1..2 -189: ok 1 -189: ok 2 -185: vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08) -185: bond (-38.907, -40.200, 71.261) (-38.903, -40.195, 71.275) ( 0.01, 0.01, 0.02) -185: angle (-37.911, 9.172, -15.518) (-37.907, 9.172, -15.518) ( 0.01, 0.00, 0.00) -185: torsion ( -0.075, -6.078, -3.468) ( -0.075, -6.075, -3.467) ( 0.00, 0.04, 0.02) -185: oop ( -0.001, -0.383, -0.216) ( -0.000, -0.313, -0.177) ( 0.00, 2.70, 0.86) -185: vdw ( 15.846, -8.100, 14.165) ( 15.846, -8.100, 14.166) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 90.579, -16.110, 22.603) ( 90.602, -16.055, 22.637) ( 0.03, 0.34, 0.15) -185: bond ( 82.156, 3.085, -4.208) ( 82.179, 3.085, -4.208) ( 0.03, 0.01, 0.01) -185: angle ( 1.185, -9.564, 16.125) ( 1.185, -9.562, 16.129) ( 0.00, 0.01, 0.02) -185: torsion ( 0.017, -2.241, -1.310) ( 0.017, -2.239, -1.309) ( 0.00, 0.08, 0.05) -185: oop ( 0.003, -0.360, -0.206) ( 0.003, -0.308, -0.176) ( 0.00, 1.90, 0.62) -185: vdw ( 7.218, -7.031, 12.201) ( 7.218, -7.031, 12.201) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-15.415, -45.825, 3.849) (-15.412, -45.812, 3.852) ( 0.02, 0.03, 0.06) -185: bond (-12.697, -43.343, 0.901) (-12.696, -43.331, 0.901) ( 0.01, 0.03, 0.02) -185: angle ( 3.867, -1.050, 4.033) ( 3.869, -1.050, 4.035) ( 0.07, 0.02, 0.05) -185: torsion ( 0.147, -0.013, 1.444) ( 0.147, -0.013, 1.445) ( 0.00, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.732, -1.418, -2.528) ( -6.732, -1.418, -2.528) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-15.654, 19.646, 41.522) (-15.650, 19.651, 41.533) ( 0.02, 0.02, 0.03) -185: bond (-12.853, 20.568, 38.148) (-12.852, 20.570, 38.158) ( 0.01, 0.01, 0.03) -185: angle ( 3.943, -2.997, 2.943) ( 3.946, -2.995, 2.944) ( 0.06, 0.05, 0.02) -185: torsion ( 0.102, -0.850, 0.492) ( 0.102, -0.850, 0.492) ( 0.00, 0.04, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.846, 2.925, -0.061) ( -6.846, 2.925, -0.061) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-25.346, 18.925, -33.125) (-25.341, 18.930, -33.115) ( 0.02, 0.03, 0.03) -185: bond (-18.667, 18.966, -32.631) (-18.664, 18.968, -32.623) ( 0.01, 0.01, 0.03) -185: angle ( 3.528, 0.851, -1.525) ( 3.530, 0.852, -1.524) ( 0.06, 0.14, 0.06) -185: torsion ( 0.000, -0.208, -0.121) ( 0.000, -0.208, -0.121) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.207, -0.683, 1.153) (-10.207, -0.683, 1.153) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 6 # gradients -185: ok 7 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-124.901, 251.533, -128.003) (-124.865, 251.566, -127.974) ( 0.03, 0.01, 0.02) -185: bond (-241.892, 155.872, -136.876) (-241.868, 155.893, -136.855) ( 0.01, 0.01, 0.02) -185: angle ( 70.553, 74.197, -4.267) ( 70.564, 74.208, -4.258) ( 0.02, 0.02, 0.22) -185: torsion ( -4.351, 0.235, 7.936) ( -4.351, 0.234, 7.936) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 50.789, 21.230, 5.204) ( 50.790, 21.230, 5.204) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (103.796, -158.227, 60.957) (103.798, -158.154, 61.078) ( 0.00, 0.05, 0.20) -185: bond (177.662, -154.078, 115.966) (177.695, -154.065, 115.971) ( 0.02, 0.01, 0.00) -185: angle (-79.371, 2.427, -37.672) (-79.369, 2.439, -37.667) ( 0.00, 0.49, 0.01) -185: torsion ( 5.287, -6.260, -16.624) ( 5.287, -6.260, -16.625) ( 0.00, 0.00, 0.00) -185: oop ( 0.219, -0.317, -0.712) ( 0.185, -0.268, -0.601) ( 0.74, 1.57, 7.93) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 21.862, -52.031, -15.008) ( 21.866, -52.018, -15.006) ( 0.02, 0.03, 0.02) -185: bond ( -1.880, -40.652, -7.746) ( -1.881, -40.638, -7.745) ( 0.01, 0.03, 0.00) -185: angle (-29.923, 3.090, -8.952) (-29.920, 3.090, -8.950) ( 0.01, 0.00, 0.03) -185: torsion ( 2.863, 0.677, -4.249) ( 2.863, 0.677, -4.249) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 50.802, -15.147, 5.939) ( 50.803, -15.147, 5.938) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 43.159, 11.809, -5.068) ( 43.170, 11.813, -5.064) ( 0.03, 0.03, 0.08) -185: bond ( 36.898, 15.124, -16.150) ( 36.908, 15.126, -16.149) ( 0.03, 0.01, 0.01) -185: angle ( 6.027, -6.123, 8.042) ( 6.028, -6.120, 8.044) ( 0.02, 0.04, 0.03) -185: torsion ( 0.162, 2.832, 3.024) ( 0.162, 2.831, 3.023) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.072, -0.024, 0.017) ( 0.072, -0.024, 0.017) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 0.303, -0.949, 47.273) ( 0.306, -0.946, 47.286) ( 0.08, 0.24, 0.03) -185: bond ( -0.494, 7.245, 42.986) ( -0.494, 7.245, 42.999) ( 0.01, 0.00, 0.03) -185: angle ( -1.773, -6.965, 1.153) ( -1.770, -6.962, 1.153) ( 0.17, 0.04, 0.01) -185: torsion ( -1.143, -1.515, 0.242) ( -1.143, -1.515, 0.242) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.713, 0.287, 2.892) ( 3.714, 0.287, 2.892) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 88.097, -104.739, 97.655) ( 88.280, -104.887, 97.246) ( 0.21, 0.14, 0.42) -185: bond ( 21.237, -20.013, 15.611) ( 21.279, -19.990, 15.619) ( 0.20, 0.12, 0.06) -185: angle (101.256, -103.551, 78.175) (101.266, -103.532, 78.178) ( 0.01, 0.02, 0.00) -185: torsion ( -2.958, 4.240, 10.109) ( -2.958, 4.240, 10.110) ( 0.00, 0.00, 0.01) -185: oop ( -0.747, 1.091, 2.439) ( -0.616, 0.902, 2.017) ( 9.75, 17.37, 17.30) -185: vdw (-30.691, 13.494, -8.679) (-30.690, 13.494, -8.679) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 39.508, 46.688, -7.338) ( 39.476, 46.782, -7.144) ( 0.08, 0.20, 2.64) -185: bond ( 9.695, -4.494, 4.946) ( 9.718, -4.489, 4.951) ( 0.24, 0.11, 0.12) -185: angle ( 30.142, 50.853, -13.053) ( 30.144, 50.859, -13.052) ( 0.01, 0.01, 0.00) -185: torsion ( -0.506, 0.733, 1.657) ( -0.506, 0.733, 1.657) ( 0.00, 0.00, 0.02) -185: oop ( 0.263, -0.386, -0.867) ( 0.206, -0.303, -0.679) ( 1.49, 3.22, 16.24) -185: vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26) -170/229 Test #187: test_format_1 .................... Passed 0.21 sec -171/229 Test #189: test_internalcoord_1 ............. Passed 0.03 sec -test 190 - Start 190: test_invalidsmarts_1 - -190: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmarts" "1" -190: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -190: Environment variables: -190: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -190: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -190: Test timeout computed to be: 1500 -test 191 - Start 191: test_invalidsmiles_1 - -191: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmiles" "1" -191: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -191: Environment variables: -191: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -191: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -191: Test timeout computed to be: 1500 -185: bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01) -185: angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00) -185: torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01) -185: oop ( 0.265, -0.389, -0.867) ( 0.225, -0.331, -0.737) ( 1.04, 2.27, 11.28) -185: vdw (-74.605, -19.821, -5.352) (-74.603, -19.821, -5.352) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 8 # gradients -185: ok 9 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 79.151, -113.281, 196.799) ( 74.305, -106.332, 184.856) ( 6.12, 6.13, 6.07) -185: bond (101.517, -143.650, 249.265) (101.546, -143.623, 249.282) ( 0.03, 0.02, 0.01) -185: angle (-32.943, 45.373, -78.416) (-32.934, 45.383, -78.405) ( 0.03, 0.02, 0.01) -185: torsion ( -0.022, -0.007, -0.017) ( -0.021, -0.007, -0.016) ( 0.00, 0.00, 0.00) -185: oop ( 10.599, -14.997, 25.967) ( 5.714, -8.085, 13.995) (46.09, 46.09, 46.10) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-197.774, -4.633, 7.852) (-197.736, -7.194, 12.372) ( 0.02, 55.28, 57.56) -185: bond (-220.390, -0.005, 0.000) (-220.363, 0.015, 0.020) ( 0.01, 0.01, 0.00) -185: angle ( -0.050, -17.052, 29.460) ( -0.039, -17.041, 29.469) ( 0.05, 0.06, 0.03) -185: torsion ( 0.000, 0.010, -0.003) ( 0.000, 0.009, -0.004) ( 0.00, 0.00, 0.00) -185: oop ( 0.000, 5.624, -9.738) ( 0.000, 3.032, -5.248) ( 0.00, 46.09, 46.11) -185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 35.790, 182.731, 7.817) ( 38.267, 181.903, 12.337) ( 6.92, 0.45, 57.83) -185: bond ( 73.413, 207.701, -0.104) ( 73.434, 207.728, -0.084) ( 0.03, 0.01, 0.21) -185: angle ( 16.533, -6.005, 29.483) ( 16.544, -5.994, 29.492) ( 0.07, 0.18, 0.03) -185: torsion ( 0.009, -0.004, 0.023) ( 0.010, -0.003, 0.023) ( 0.00, 0.00, 0.00) -185: oop ( -5.302, 1.878, -9.738) ( -2.858, 1.012, -5.248) (46.09, 46.09, 46.11) -185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 34.911, -98.106, -154.854) ( 37.386, -101.529, -151.827) ( 7.09, 3.49, 1.95) -185: bond ( 73.430, -103.943, -180.098) ( 73.451, -103.921, -180.073) ( 0.03, 0.02, 0.01) -185: angle ( 16.165, -22.410, 19.547) ( 16.176, -22.400, 19.557) ( 0.07, 0.05, 0.05) -185: torsion ( -0.002, 0.009, -0.006) ( -0.001, 0.009, -0.006) ( 0.00, 0.00, 0.00) -185: oop ( -5.297, 7.495, -6.490) ( -2.855, 4.040, -3.498) (46.10, 46.10, 46.10) -185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 31.635, 91.501, 0.054) ( 31.641, 91.514, 0.056) ( 0.02, 0.01, 0.01) -185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) -185: angle ( -0.323, -0.114, -0.029) ( -0.320, -0.113, -0.027) ( 0.10, 0.00, 0.01) -185: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-28.211, -39.950, 69.376) (-28.206, -39.946, 69.386) ( 0.02, 0.01, 0.01) -185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) -185: angle ( 0.129, 0.063, 0.091) ( 0.132, 0.065, 0.091) ( 0.04, 0.01, 0.01) -185: torsion ( -0.000, 0.004, 0.002) ( 0.000, 0.004, 0.002) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 32.891, -45.899, -79.600) ( 32.897, -45.895, -79.590) ( 0.02, 0.01, 0.01) -185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) -185: angle ( 0.224, 0.070, -0.135) ( 0.227, 0.072, -0.134) ( 0.07, 0.01, 0.01) -185: torsion ( -0.000, -0.006, 0.004) ( 0.000, -0.006, 0.004) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 81.326, -9.585, -5.836) ( 81.340, -9.581, -5.834) ( 0.02, 0.04, 0.04) -185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) -185: angle ( -0.000, 0.398, -0.043) ( 0.000, 0.401, -0.041) ( 0.00, 0.13, 0.01) -185: torsion ( -0.000, -0.000, -0.002) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-38.408, 31.439, 64.243) (-38.403, 31.445, 64.253) ( 0.01, 0.02, 0.02) -185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) -185: angle ( 0.071, -0.115, 0.094) ( 0.073, -0.112, 0.095) ( 0.01, 0.03, 0.01) -185: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-37.054, 19.007, -66.658) (-37.049, 19.013, -66.648) ( 0.01, 0.03, 0.02) -185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) -185: angle ( 0.061, -0.204, -0.143) ( 0.063, -0.202, -0.142) ( 0.01, 0.05, 0.01) -185: torsion ( 0.007, -0.002, -0.004) ( 0.007, -0.002, -0.004) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 81.329, 9.798, 5.419) ( 81.343, 9.801, 5.423) ( 0.02, 0.03, 0.06) -185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) -185: angle ( -0.000, -0.204, -0.290) ( -0.000, -0.202, -0.287) ( 0.00, 0.04, 0.09) -185: torsion ( -0.000, 0.008, -0.005) ( -0.000, 0.008, -0.005) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02) -185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) -185: angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01) -185: torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-38.542, -71.364, 5.090) (-38.538, -71.351, 5.094) ( 0.01, 0.02, 0.07) -185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) -185: angle ( 0.029, -0.011, 0.258) ( 0.031, -0.011, 0.261) ( 0.01, 0.00, 0.08) -185: torsion ( 0.014, -0.005, 0.009) ( 0.014, -0.005, 0.009) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 10 # gradients -185: ok 11 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-459.477, 649.250, -1124.640) (-425.030, 600.544, -1040.261) ( 7.50, 7.50, 7.50) -185: bond (-267.083, 377.923, -654.760) (-267.073, 377.932, -654.759) ( 0.00, 0.00, 0.00) -185: angle (-117.641, 165.638, -286.837) (-117.636, 165.643, -286.831) ( 0.00, 0.00, 0.00) -185: torsion ( -0.050, -0.016, -0.038) ( -0.049, -0.016, -0.038) ( 0.00, 0.00, 0.00) -185: oop (-74.704, 105.704, -183.005) (-40.272, 56.984, -98.633) (46.09, 46.09, 46.10) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (909.379, -95.010, 164.381) (909.405, -76.714, 132.762) ( 0.00, 19.26, 19.24) -185: bond (886.759, -0.001, 0.004) (886.777, 0.015, 0.020) ( 0.00, 0.00, 0.01) -185: angle ( -0.046, -62.174, 107.620) ( -0.038, -62.166, 107.627) ( 0.04, 0.01, 0.01) -185: torsion ( 0.000, 0.022, -0.008) ( 0.000, 0.022, -0.009) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -39.647, 68.632) ( 0.000, -21.376, 36.989) ( 0.00, 46.09, 46.11) -185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-248.852, -890.906, 164.380) (-266.049, -884.780, 132.762) ( 6.91, 0.69, 19.24) -185: bond (-296.159, -835.902, -0.100) (-296.142, -835.885, -0.084) ( 0.01, 0.00, 0.16) -185: angle ( 58.775, -20.921, 107.642) ( 58.783, -20.913, 107.649) ( 0.01, 0.04, 0.01) -185: torsion ( 0.022, -0.008, 0.053) ( 0.023, -0.008, 0.053) ( 0.00, 0.00, 0.00) -185: oop ( 37.373, -13.235, 68.633) ( 20.150, -7.136, 36.989) (46.09, 46.09, 46.11) -185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-249.014, 303.413, 853.488) (-266.195, 327.787, 832.430) ( 6.90, 8.03, 2.47) -185: bond (-295.509, 418.119, 723.951) (-295.493, 418.136, 723.968) ( 0.01, 0.00, 0.00) -185: angle ( 58.556, -82.647, 71.621) ( 58.564, -82.640, 71.629) ( 0.01, 0.01, 0.01) -185: torsion ( -0.004, 0.020, -0.014) ( -0.003, 0.021, -0.013) ( 0.00, 0.00, 0.00) -185: oop ( 37.330, -52.822, 45.737) ( 20.122, -28.473, 24.654) (46.10, 46.10, 46.10) -185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) -185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) -185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) -185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-28.241, -39.940, 69.370) (-28.237, -39.935, 69.380) ( 0.01, 0.01, 0.01) -185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) -185: angle ( 0.099, 0.069, 0.081) ( 0.101, 0.070, 0.082) ( 0.02, 0.01, 0.01) -185: torsion ( -0.000, 0.009, 0.005) ( 0.000, 0.009, 0.005) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 32.824, -45.896, -79.574) ( 32.829, -45.891, -79.564) ( 0.02, 0.01, 0.01) -185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) -185: angle ( 0.157, 0.082, -0.114) ( 0.159, 0.084, -0.113) ( 0.03, 0.01, 0.01) -185: torsion ( -0.000, -0.015, 0.009) ( 0.000, -0.015, 0.009) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 81.326, -9.696, -5.838) ( 81.340, -9.693, -5.836) ( 0.02, 0.03, 0.05) -185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) -185: angle ( -0.000, 0.286, -0.043) ( 0.000, 0.289, -0.041) ( 0.00, 0.07, 0.01) -185: torsion ( -0.000, -0.000, -0.004) ( 0.000, 0.000, -0.003) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-38.399, 31.454, 64.238) (-38.395, 31.459, 64.249) ( 0.01, 0.02, 0.02) -185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) -185: angle ( 0.079, -0.100, 0.089) ( 0.081, -0.098, 0.090) ( 0.01, 0.02, 0.01) -185: torsion ( 0.000, -0.000, 0.000) ( 0.001, -0.000, 0.000) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-37.018, 19.050, -66.648) (-37.014, 19.056, -66.638) ( 0.01, 0.03, 0.02) -185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) -185: angle ( 0.088, -0.157, -0.127) ( 0.090, -0.155, -0.126) ( 0.02, 0.03, 0.01) -185: torsion ( 0.016, -0.006, -0.010) ( 0.016, -0.006, -0.010) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 81.329, 9.860, 5.501) ( 81.343, 9.863, 5.504) ( 0.02, 0.03, 0.05) -185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) -185: angle ( -0.000, -0.153, -0.202) ( -0.000, -0.151, -0.199) ( 0.00, 0.03, 0.05) -185: torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02) -185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) -185: angle ( 0.058, 0.135, 0.054) ( 0.059, 0.137, 0.055) ( 0.01, 0.02, 0.00) -185: torsion ( -0.020, -0.014, 0.000) ( -0.020, -0.014, 0.000) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-38.494, -71.381, 5.049) (-38.490, -71.368, 5.051) ( 0.01, 0.02, 0.05) -185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) -185: angle ( 0.058, -0.021, 0.205) ( 0.060, -0.021, 0.207) ( 0.01, 0.00, 0.05) -185: torsion ( 0.033, -0.012, 0.020) ( 0.033, -0.012, 0.020) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 12 # gradients -185: ok 13 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-23.613, -2.210, 2.937) (-23.569, -2.180, 2.984) ( 0.18, 1.36, 1.58) -185: bond ( 37.054, -12.937, -8.013) ( 37.079, -12.911, -8.009) ( 0.07, 0.20, 0.05) -185: angle ( 8.962, 10.378, 2.516) ( 8.976, 10.387, 2.517) ( 0.16, 0.08, 0.05) -185: torsion ( 0.413, -0.973, 2.161) ( 0.413, -0.970, 2.180) ( 0.01, 0.23, 0.87) -185: oop ( -0.012, 0.041, -0.132) ( -0.010, 0.035, -0.109) ( 0.00, 0.03, 0.30) -185: vdw (-70.030, 1.280, 6.405) (-70.028, 1.279, 6.405) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( 5.393, 18.793, 11.158) ( 5.423, 18.875, 11.055) ( 0.56, 0.44, 0.92) -185: bond ( 33.675, -25.493, -10.735) ( 33.703, -25.470, -10.732) ( 0.08, 0.09, 0.03) -185: angle ( 5.674, -17.005, -6.268) ( 5.685, -16.993, -6.267) ( 0.19, 0.07, 0.03) -185: torsion ( -0.145, -0.448, 2.063) ( -0.145, -0.446, 2.082) ( 0.00, 0.09, 0.93) -185: oop ( 0.056, -0.262, 0.769) ( 0.047, -0.218, 0.643) ( 0.05, 1.13, 9.71) -185: vdw (-33.868, 62.001, 25.328) (-33.867, 62.002, 25.328) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 1.940, 56.571, 23.255) ( 1.997, 56.545, 23.470) ( 2.94, 0.05, 0.92) -185: bond (-19.349, -52.993, -17.882) (-19.321, -52.969, -17.878) ( 0.14, 0.04, 0.02) -185: angle ( 19.610, 45.310, 15.043) ( 19.622, 45.322, 15.044) ( 0.06, 0.03, 0.01) -185: torsion ( 0.402, -8.286, 20.372) ( 0.402, -8.283, 20.392) ( 0.01, 0.03, 0.10) -185: oop ( -0.091, 0.393, -1.144) ( -0.076, 0.328, -0.954) ( 0.14, 2.57, 16.66) -185: vdw ( 1.369, 72.147, 6.866) ( 1.370, 72.148, 6.866) ( 0.11, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-27.138, -3.592, -19.127) (-27.058, -4.344, -18.348) ( 0.30, 20.92, 4.08) -185: bond (-50.594, 14.579, 8.252) (-50.560, 14.605, 8.256) ( 0.07, 0.18, 0.05) -185: angle (-30.588, -25.587, 20.635) (-30.571, -25.572, 20.639) ( 0.06, 0.06, 0.02) -185: torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08) -185: oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52) -185: vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48) -185: bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02) -185: angle (-15.456, -7.499, -1.323) (-15.444, -7.487, -1.321) ( 0.08, 0.16, 0.14) -185: torsion ( 4.465, -13.505, 34.153) ( 4.466, -13.502, 34.172) ( 0.00, 0.02, 0.06) -185: oop ( 0.262, -1.152, 3.243) ( 0.219, -0.958, 2.700) ( 1.13, 16.82, 16.74) -185: vdw ( 19.269, -64.822, -22.834) ( 19.270, -64.821, -22.833) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-12.291, -27.965, -12.989) (-12.245, -27.951, -12.903) ( 0.37, 0.05, 0.66) -185: bond ( 44.261, 36.517, 8.020) ( 44.289, 36.540, 8.023) ( 0.06, 0.06, 0.04) -185: angle (-13.442, -1.258, 0.913) (-13.431, -1.246, 0.915) ( 0.08, 0.94, 0.13) -185: torsion ( -0.065, 2.436, -2.077) ( -0.065, 2.438, -2.058) ( 0.00, 0.09, 0.91) -185: oop ( -0.038, 0.156, -0.397) ( -0.032, 0.132, -0.334) ( 0.02, 0.39, 2.46) -185: vdw (-43.007, -65.816, -19.449) (-43.007, -65.815, -19.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-25.860, -1.136, 338.779) (-25.614, 0.247, 337.431) ( 0.95, 121.78, 0.40) -185: bond ( 65.767, 140.323, 186.598) ( 65.806, 140.339, 186.620) ( 0.06, 0.01, 0.01) -185: angle (-41.279, 19.132, 42.502) (-41.263, 19.142, 42.512) ( 0.04, 0.05, 0.02) -185: torsion (-46.293, -174.861, 111.475) (-46.292, -174.854, 111.480) ( 0.00, 0.00, 0.00) -185: oop ( -1.261, -6.768, 7.409) ( -1.070, -5.418, 6.024) (15.15, 19.95, 18.69) -185: vdw ( -2.796, 21.037, -9.205) ( -2.795, 21.038, -9.205) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 2.007, -141.218, -337.027) ( 1.906, -139.418, -337.650) ( 5.02, 1.27, 0.18) -185: bond (-148.647, -41.584, -55.210) (-148.617, -41.572, -55.173) ( 0.02, 0.03, 0.07) -185: angle (150.718, -65.909, -63.785) (150.744, -65.902, -63.775) ( 0.02, 0.01, 0.02) -185: torsion (-23.473, 13.213, -231.721) (-23.472, 13.218, -231.720) ( 0.00, 0.04, 0.00) -185: oop ( 1.005, -10.683, 4.518) ( 0.847, -8.909, 3.846) (15.73, 16.60, 14.87) -185: vdw ( 22.404, -36.254, 9.172) ( 22.405, -36.253, 9.172) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-40.105, 25.157, -120.469) (-40.036, 24.105, -119.861) ( 0.17, 4.18, 0.50) -185: bond ( 30.421, -42.975, -81.162) ( 30.425, -42.968, -81.138) ( 0.01, 0.02, 0.03) -185: angle (-97.973, -21.203, -25.506) (-97.964, -21.203, -25.506) ( 0.01, 0.00, 0.00) -185: torsion ( -6.259, 116.531, -64.058) ( -6.259, 116.532, -64.058) ( 0.00, 0.00, 0.00) -185: oop ( -0.265, 5.425, -2.973) ( -0.209, 4.364, -2.389) ( 1.47, 19.56, 19.62) -185: vdw ( 33.971, -32.620, 53.230) ( 33.972, -32.619, 53.231) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 91.167, 5.416, 71.329) ( 91.166, 4.769, 71.373) ( 0.00, 11.95, 0.06) -185: bond (226.913, -56.230, -30.230) (226.943, -56.204, -30.227) ( 0.01, 0.05, 0.01) -185: angle (-194.316, 65.945, -70.440) (-194.300, 65.958, -70.436) ( 0.01, 0.02, 0.01) -185: torsion ( 32.606, -18.848, 156.550) ( 32.607, -18.846, 156.563) ( 0.00, 0.01, 0.01) -185: oop ( 0.229, 4.708, -0.230) ( 0.181, 4.020, -0.205) ( 1.09, 14.62, 0.56) -185: vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki6_ahu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki7_id2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki8_bvd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkf_dpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkq_471.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klk_pmd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klm_spp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmh_ttx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmn_hso.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kms_lih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmv_lii.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1knu_ypa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpe_adw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpg_16a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kph_10a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kq0_med.sdf -178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) -178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) -178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) -178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) -178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) -178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) -178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) -178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) -178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) -178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) -178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) -178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) -178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) -178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) -178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) -178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) -178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) -178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) -178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) -178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) -178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) -178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) -178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) -178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) -178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) -178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) -178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) -178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) -178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) -178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) -178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) -178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) -178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) -178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) -173: ok 224 # number of heavy atoms match -173: ok 225 # number of heavy atoms match -173: ok 226 # number of heavy atoms match -173: ok 227 # number of heavy atoms match -173: ok 228 # number of heavy atoms match -173: ok 229 # number of heavy atoms match -173: ok 230 # number of heavy atoms match -173: ok 231 # number of heavy atoms match -173: ok 232 # number of heavy atoms match -173: ok 233 # number of heavy atoms match -173: ok 234 # number of heavy atoms match -173: ok 235 # number of heavy atoms match -173: ok 236 # number of heavy atoms match -173: ok 237 # number of heavy atoms match -173: ok 238 # number of heavy atoms match -173: ok 239 # number of heavy atoms match -173: ok 240 # number of heavy atoms match -173: ok 241 # number of heavy atoms match -173: ok 242 # number of heavy atoms match -173: ok 243 # number of heavy atoms match -173: ok 244 # number of heavy atoms match -173: ok 245 # number of heavy atoms match -173: ok 246 # number of heavy atoms match -173: ok 247 # number of heavy atoms match -173: ok 248 # number of heavy atoms match -173: ok 249 # number of heavy atoms match -173: ok 250 # number of heavy atoms match -173: ok 251 # number of heavy atoms match -173: ok 252 # number of heavy atoms match -173: ok 253 # number of heavy atoms match -173: ok 254 # number of heavy atoms match -173: ok 255 # number of heavy atoms match -173: ok 256 # number of heavy atoms match -173: ok 257 # number of heavy atoms match -173: ok 258 # number of heavy atoms match -173: ok 259 # number of heavy atoms match -173: ok 260 # number of heavy atoms match -173: ok 261 # number of heavy atoms match -173: ok 262 # number of heavy atoms match -173: ok 263 # number of heavy atoms match -173: ok 264 # number of heavy atoms match -173: ok 265 # number of heavy atoms match -173: ok 266 # number of heavy atoms match -173: ok 267 # number of heavy atoms match -173: ok 268 # number of heavy atoms match -173: ok 269 # number of heavy atoms match -173: ok 270 # number of heavy atoms match -173: ok 271 # number of heavy atoms match -173: ok 272 # number of heavy atoms match -173: ok 273 # number of heavy atoms match -173: ok 274 # number of heavy atoms match -173: ok 275 # number of heavy atoms match -173: ok 276 # number of heavy atoms match -173: ok 277 # number of heavy atoms match -173: ok 278 # number of heavy atoms match -173: ok 279 # number of heavy atoms match -173: ok 280 # number of heavy atoms match -173: ok 281 # number of heavy atoms match -173: ok 282 # number of heavy atoms match -173: ok 283 # number of heavy atoms match -173: ok 284 # number of heavy atoms match -173: ok 285 # number of heavy atoms match -173: ok 286 # number of heavy atoms match -173: ok 287 # number of heavy atoms match -173: ok 288 # number of heavy atoms match -173: ok 289 # number of heavy atoms match -173: ok 290 # number of heavy atoms match -173: ok 291 # number of heavy atoms match -173: ok 292 # number of heavy atoms match -173: ok 293 # number of heavy atoms match -173: ok 294 # number of heavy atoms match -173: ok 295 # number of heavy atoms match -173: ok 296 # number of heavy atoms match -173: ok 297 # number of heavy atoms match -173: ok 298 # number of heavy atoms match -173: ok 299 # number of heavy atoms match -173: ok 300 # number of heavy atoms match -173: ok 301 # number of heavy atoms match -173: ok 302 # number of heavy atoms match -173: ok 303 # number of heavy atoms match -173: ok 304 # number of heavy atoms match -173: ok 305 # number of heavy atoms match -173: ok 306 # number of heavy atoms match -173: ok 307 # number of heavy atoms match -173: ok 308 # number of heavy atoms match -173: ok 309 # number of heavy atoms match -173: ok 310 # number of heavy atoms match -173: ok 311 # number of heavy atoms match -173: ok 312 # number of heavy atoms match -173: ok 313 # number of heavy atoms match -173: ok 314 # number of heavy atoms match -173: ok 315 # number of heavy atoms match -173: ok 316 # number of heavy atoms match -173: ok 317 # number of heavy atoms match -173: ok 318 # number of heavy atoms match -173: ok 319 # number of heavy atoms match -173: ok 320 # number of heavy atoms match -173: ok 321 # number of heavy atoms match -173: ok 322 # number of heavy atoms match -173: ok 323 # number of heavy atoms match -173: ok 324 # number of heavy atoms match -173: ok 325 # number of heavy atoms match -173: ok 326 # number of heavy atoms match -173: ok 327 # number of heavy atoms match -173: ok 328 # number of heavy atoms match -173: ok 329 # number of heavy atoms match -173: ok 330 # number of heavy atoms match -173: ok 331 # number of heavy atoms match -173: ok 332 # number of heavy atoms match -173: ok 333 # number of heavy atoms match +174: # Testing MMFF94 Charge Model... +175: # Testing GASTEIGER Charge Model... 175: ok 1 # dipole 175: ok 2 # charge 175: ok 3 # charge @@ -18368,51 +17559,6 @@ 175: ok 260 # charge 175: ok 261 # charge 175: ok 262 # charge -185: bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10) -185: angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00) -185: torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02) -185: oop ( -0.069, -0.913, -3.501) ( -0.065, -0.731, -2.856) ( 0.03, 16.60, 18.45) -185: vdw ( -0.146, -12.555, -5.360) ( -0.146, -12.555, -5.360) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-93.468, -119.866, 38.940) (-93.411, -119.855, 38.827) ( 0.06, 0.01, 0.29) -185: bond (-186.226, -17.199, -4.867) (-186.184, -17.162, -4.865) ( 0.02, 0.21, 0.05) -185: angle (100.853, -104.886, -7.299) (100.869, -104.868, -7.296) ( 0.02, 0.02, 0.04) -185: torsion ( -3.809, 9.448, 48.069) ( -3.809, 9.448, 48.091) ( 0.00, 0.01, 0.04) -185: oop ( -0.012, 0.289, 1.060) ( -0.013, 0.245, 0.920) ( 0.00, 1.28, 13.28) -185: vdw ( -4.274, -7.518, 1.976) ( -4.274, -7.518, 1.977) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 3.335, 288.444, -76.170) ( 3.362, 288.525, -75.893) ( 0.82, 0.03, 0.36) -185: bond ( 4.828, 149.615, -23.114) ( 4.856, 149.648, -23.113) ( 0.59, 0.02, 0.01) -185: angle ( 58.584, 79.414, -45.322) ( 58.600, 79.429, -45.321) ( 0.03, 0.02, 0.00) -185: torsion ( -0.800, 11.926, -13.399) ( -0.800, 11.927, -13.378) ( 0.02, 0.01, 0.16) -185: oop ( 0.110, -0.159, -1.678) ( 0.091, -0.129, -1.424) ( 0.21, 0.48, 15.12) -185: vdw (-59.388, 47.647, 7.343) (-59.386, 47.650, 7.343) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 97.961, 147.551, 113.911) ( 98.001, 147.592, 113.202) ( 0.04, 0.03, 0.62) -185: bond (-154.829, 111.469, -0.872) (-154.804, 111.501, -0.871) ( 0.02, 0.03, 0.09) -185: angle (248.150, 36.634, 82.756) (248.166, 36.648, 82.756) ( 0.01, 0.04, 0.00) -185: torsion ( -1.838, -9.032, 27.518) ( -1.838, -9.032, 27.541) ( 0.02, 0.00, 0.08) -185: oop ( -0.039, 0.000, 3.201) ( -0.040, -0.006, 2.469) ( 0.00, 0.00, 22.88) -185: vdw ( 6.518, 8.480, 1.307) ( 6.518, 8.480, 1.307) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (-105.638, -92.389, 26.667) (-105.524, -92.343, 27.540) ( 0.11, 0.05, 3.28) -185: bond ( 53.724, -43.269, -13.811) ( 53.752, -43.241, -13.809) ( 0.05, 0.06, 0.01) -185: angle (-150.033, -101.179, -4.308) (-150.019, -101.165, -4.309) ( 0.01, 0.01, 0.01) -185: torsion (-12.547, -1.115, 45.037) (-12.546, -1.115, 45.061) ( 0.00, 0.01, 0.05) -185: oop ( -0.413, 0.024, -4.236) ( -0.342, 0.027, -3.386) ( 2.93, 0.01, 20.05) -185: vdw ( 3.631, 53.150, 3.984) ( 3.631, 53.151, 3.984) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-73.437, 0.837, 32.603) (-73.425, 0.887, 32.365) ( 0.02, 4.21, 0.73) -185: bond ( 50.547, -70.937, -15.049) ( 50.574, -70.910, -15.048) ( 0.05, 0.04, 0.01) -185: angle (-70.177, 42.637, 8.768) (-70.165, 42.649, 8.768) ( 0.02, 0.03, 0.00) -185: torsion ( 3.371, -2.144, 22.650) ( 3.371, -2.143, 22.671) ( 0.02, 0.02, 0.09) -185: oop ( 0.179, -0.069, 1.564) ( 0.150, -0.060, 1.303) ( 0.52, 0.07, 16.70) -185: vdw (-57.357, 31.349, 14.670) (-57.356, 31.350, 14.670) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-38.012, 1.098, 26.556) (-37.969, 1.136, 26.591) ( 0.11, 3.43, 0.13) -185: bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04) -185: angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00) -185: torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09) 175: ok 263 # charge 175: ok 264 # charge 175: ok 265 # charge @@ -18669,151 +17815,6 @@ 175: ok 516 # charge 175: ok 517 # charge 175: ok 518 # charge -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqo_dnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqu_br4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kru_ipt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksn_fxv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksw_nbs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_cls.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_thn.sdf -190: # Testing invalid SMARTS parsing... -185: oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11) -185: vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -6.612, -14.388, 4.623) ( -6.583, -14.337, 4.539) ( 0.44, 0.35, 1.82) -185: bond (-23.301, 24.678, 5.043) (-23.273, 24.703, 5.044) ( 0.12, 0.10, 0.02) -185: angle ( 23.724, 18.525, -0.135) ( 23.734, 18.539, -0.135) ( 0.04, 0.08, 0.00) -185: torsion ( 0.087, -0.016, 3.427) ( 0.087, -0.016, 3.448) ( 0.00, 0.00, 0.62) -185: oop ( 0.058, -0.061, 0.636) ( 0.049, -0.051, 0.530) ( 0.06, 0.06, 6.75) -185: vdw ( -7.180, -57.513, -4.349) ( -7.180, -57.512, -4.349) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 11.714, 20.273, 5.442) ( 11.764, 20.303, 5.582) ( 0.43, 0.14, 2.59) -185: bond ( 3.716, 51.056, 3.270) ( 3.743, 51.083, 3.271) ( 0.71, 0.05, 0.02) -185: angle (-53.611, 15.132, 7.002) (-53.599, 15.144, 7.002) ( 0.02, 0.08, 0.00) -185: torsion ( 1.337, -0.581, 6.526) ( 1.337, -0.581, 6.547) ( 0.01, 0.01, 0.32) -185: oop ( -0.057, 0.060, -0.698) ( -0.047, 0.050, -0.579) ( 0.06, 0.06, 8.29) -185: vdw ( 60.329, -45.394, -10.659) ( 60.330, -45.393, -10.659) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 85.817, 0.348, 2.069) ( 85.847, 0.385, 2.035) ( 0.04, 1.29, 1.64) -185: bond (-102.276, 22.499, 12.095) (-102.251, 22.527, 12.096) ( 0.02, 0.13, 0.01) -185: angle (114.983, 0.338, -13.795) (114.997, 0.349, -13.795) ( 0.01, 0.36, 0.00) -185: torsion ( 3.315, 2.200, 13.926) ( 3.315, 2.200, 13.947) ( 0.01, 0.01, 0.15) -185: oop ( 0.081, 0.015, 0.475) ( 0.070, 0.011, 0.419) ( 0.09, 0.01, 2.68) -185: vdw ( 69.714, -24.704, -10.632) ( 69.716, -24.702, -10.632) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-66.238, 22.367, 95.317) (-66.197, 22.317, 95.067) ( 0.06, 0.22, 0.26) -185: bond ( 55.099, -110.431, 101.265) ( 55.118, -110.408, 101.284) ( 0.03, 0.02, 0.02) -185: angle (-100.710, 88.879, -129.473) (-100.696, 88.891, -129.464) ( 0.01, 0.01, 0.01) -185: torsion (-18.856, 33.146, 127.144) (-18.854, 33.148, 127.149) ( 0.01, 0.01, 0.00) -185: oop ( -0.022, 0.319, 1.038) ( -0.016, 0.233, 0.756) ( 0.01, 2.77, 27.17) -185: vdw ( -1.750, 10.454, -4.658) ( -1.749, 10.454, -4.658) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 10.945, -26.557, 21.043) ( 10.974, -26.528, 21.072) ( 0.26, 0.11, 0.14) -185: bond ( 78.061, -32.255, -59.087) ( 78.080, -32.237, -59.068) ( 0.02, 0.05, 0.03) -185: angle (-71.166, -17.158, 58.672) (-71.158, -17.148, 58.681) ( 0.01, 0.05, 0.02) -185: torsion ( 16.636, 5.460, 15.588) ( 16.636, 5.461, 15.588) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-12.585, 17.395, 5.870) (-12.584, 17.396, 5.870) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 33.427, -21.864, 6.423) ( 33.457, -21.835, 6.452) ( 0.09, 0.13, 0.45) -185: bond (-69.515, -53.766, 16.940) (-69.496, -53.748, 16.959) ( 0.03, 0.03, 0.11) -185: angle (104.511, 2.138, -2.504) (104.521, 2.147, -2.495) ( 0.01, 0.41, 0.34) -185: torsion ( 7.290, -4.506, 14.180) ( 7.291, -4.505, 14.182) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -191: Usage: invalid-smiles -191: Tests Open Babel SMILES parsing - rejecting invalid patterns. -190: ok 1 -190: ok 2 -190: ok 3 -190: ok 4 -190: ok 5 -190: ok 6 -190: ok 7 -190: ok 8 -190: ok 9 -190: ok 10 -190: ok 11 -190: ok 12 -190: ok 13 -190: ok 14 -190: ok 15 -190: ok 16 -190: ok 17 -190: ok 18 -190: ok 19 -190: ok 20 # random data #1 -190: # read 104188 -190: ok 21 # random data #2 -190: # read 77768 -190: ok 22 # random data #3 -190: # read 100058 -190: 1..22 -172/229 Test #190: test_invalidsmarts_1 ............. Passed 0.09 sec -173/229 Test #191: test_invalidsmiles_1 ............. Passed 0.06 sec -test 192 - Start 192: test_iterators_1 - -192: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "iterators" "1" -192: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -192: Environment variables: -192: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -192: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -192: Test timeout computed to be: 1500 -test 193 - Start 193: test_logp_psa_1 - -193: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "logp_psa" "1" -193: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -193: Environment variables: -193: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -193: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -193: Test timeout computed to be: 1500 -178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) -178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) -178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) -178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) -178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) -178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) -178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) -178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) -178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) -178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) -178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) -178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) -178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) -178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) -178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) -178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) -178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) -178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) -178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) -178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) -178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) -178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) -178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) -178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) -178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) -178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) -178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) -178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) -178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) -178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) -178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) -178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) -178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) -178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) -178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) -178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) -178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 175: ok 519 # charge 175: ok 520 # charge 175: ok 521 # charge @@ -18922,3565 +17923,3716 @@ 175: ok 624 # charge 175: ok 625 # charge 175: ok 626 # charge -185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) -185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) -185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) -185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) -185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) -185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) -185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) -185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) -185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) -185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) -185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) -185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) -185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) -185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) -185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) -185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) -185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) -185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) -185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) -185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) -185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) -185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) -185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) -185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) -185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) -185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) -185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) -185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) -185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) -185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) -185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) -185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) -185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) -185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) -185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) -185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) -185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) -185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) -185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) -185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) -185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) -185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01) -185: angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08) -185: torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23) -185: bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01) -185: angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03) -185: torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07) -185: oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16) -185: vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) -185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) -185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) -185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) -185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvo_oap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kw1_lg6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kww_mfu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kwx_mfb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ky5_ady.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyn_ktp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyw_hfl.sdf -186: ok 1 -186: 1..1 -174/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.55 sec -175/229 Test #186: test_formalcharge_1 .............. Passed 0.38 sec -test 194 - Start 194: test_math_1 - -194: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "1" -194: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -194: Environment variables: -194: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -194: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -194: Test timeout computed to be: 1500 -test 195 - Start 195: test_math_2 - -195: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "2" -195: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -195: Environment variables: -195: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -195: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -195: Test timeout computed to be: 1500 -178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) -178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) -178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) -178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) -178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) -178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) -178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) -178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) -178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) -178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) -178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) -178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) -178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) -178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) -178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) -178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) -178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) -178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) -178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) -178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) -178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) -178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) -178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) -178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) -178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) -178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) -178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) -178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) -178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) -178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) -178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) -178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) -178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) -185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) -185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) -185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) -185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) -185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) -185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) -185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) -185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) -185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) -185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) -185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) -185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) -185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) -185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) -185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) -185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) -185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) -185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) -185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) -185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) -185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) -185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) -185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) -185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) -185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) -185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) +176: # Unit tests for data tables +176: 1..2 +176: ok 1 +176: ok 2 +177: # Testing GAFF Force Field... +177: ok 1 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) +177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) +177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) +177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) +177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) +177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) +177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) +177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) +177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) +177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) +177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) +177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) +177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) +177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) +177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) +177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) +177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) +177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) +177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) +177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) +177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) +177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) +177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) +177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) +177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) +177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) +177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) +177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) +177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) +177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) +177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) +177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) +177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) +177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) +177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) +177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) +177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) +177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) +177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) +177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) +177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) +177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) +177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) +177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) +177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) +177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) +177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) +177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) +177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) +177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) +177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) +177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) +177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) +177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) +177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) +177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) +177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) +177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) +177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) +177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) +177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) +177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) +177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) +177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) +177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) +177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) +177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) +177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) +177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) +177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) +177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) +177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) +177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) +177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) +177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) +177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) +177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) +177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) +177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) +177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) +177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) +177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) +177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) +177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) +177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) +177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) +177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) +177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) +177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) +177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) +177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) +177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) +177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) +177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) +177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) +177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) +177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) +177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) +177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) +177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) +177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) +177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) +177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) +177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) +177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) +177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) +177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) +177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) +177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) +177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) +177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) +177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) +177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) +177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) +177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) +177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) +177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) +177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) +177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) +177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: # Testing Ghemical Force Field... +178: ok 1 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) +178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) +178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) +178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) +178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) +178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) +178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) +178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) +178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) +178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) +178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) +178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) +178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) +178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) +178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) +178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) +178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) +178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) +178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) +178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) +178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) +178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) +178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) +178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) +178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) +178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) +178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) +178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) +178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) +178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) +178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) +178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) +178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) +178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) +178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) +178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) +178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) +178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) +178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) +178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) +178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) +178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) +178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) +178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) +178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) +178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) +178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) +178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) +178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) +178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) +178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) +178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) +178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) +178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) +178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) +178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) +178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) +178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) +178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) +178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) +178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) +178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) +178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) +178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) +178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) +178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) +178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) +178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) +178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) +178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) +178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) +178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) +178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) +178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) +178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) +178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) +178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) +178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) +178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) +178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) +178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) +178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) +178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) +178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) +178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) +178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) +178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) +178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) +178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) +178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) +178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) +178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) +178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) +178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) +178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) +178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) +178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) +178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) +178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) +178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) +178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) +178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) +178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) +178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) +178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) +178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) +178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) +178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) +178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) +178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) +178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) +178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) +178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) +178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) +178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) +178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) +178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) +178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) +178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) +178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) +178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) +178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) +178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) +178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) +178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) +178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) +178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) +178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) +178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) +178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) +178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) +178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) +178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) +178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) +178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) +178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) +178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) +178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) +178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) +178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) +178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) +178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) +178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) +178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) +178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) +178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) +178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) +178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) +178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) +178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) +178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) +178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) +178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) +178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) +178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) +178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) +178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) +178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) +178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) +178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) +178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) +178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) +178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) +178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) +178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) +178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) +178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) +178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) +178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) +178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) +178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) +178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) +178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) +178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) +178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) +178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) +178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) +178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) +178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) +178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) +178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) +178: ok 2 # gradients +178: ok 3 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) +178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) +178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) +178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) +178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) +178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) +178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) +178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) +178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) +178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) +178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) +178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) +178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) +178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) +178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) +178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) +178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) +178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) +178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) +178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) +178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) +178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) +178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) +178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) +178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) +178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) +178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) +178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) +178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) +178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) +178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) +178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 4 # gradients +178: ok 5 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) +178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) +178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) +178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) +178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) +178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) +178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) +178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) +178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) +178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) +178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) +178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) +178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) +178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) +178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) +178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) +178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) +178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) +178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) +178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) +178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) +178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) +178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) +178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) +178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) +178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) +178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) +178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) +178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) +178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) +178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) +178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) +178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) +178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) +178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) +178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) +178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) +178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) +178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) +178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 6 # gradients +178: ok 7 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) +178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) +178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) +178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) +178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) +178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) +178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) +178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) +178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) +178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) +178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) +178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) +178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) +178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) +178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) +178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) +178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) +178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) +178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) +178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) +178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) +178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) +178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) +178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) +178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) +178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) +178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) +178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) +178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) +178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) +178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) +178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 8 # gradients +178: ok 9 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) +178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) +178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) +178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) +178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) +178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) +178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) +178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) +178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) +178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) +178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) +178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) +178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) +178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) +178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) +178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) +178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) +178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) +178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) +178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) +178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) +178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) +178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) +178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) +178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) +178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) +178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) +178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) +178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) +178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) +178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) +178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) +178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) +178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) +178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) +178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) +178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) +178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) +178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) +178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) +178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) +178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) +178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) +178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) +178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 10 # gradients +178: ok 11 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) +178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) +178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) +178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) +178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) +178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) +178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) +178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) +178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) +178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) +178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) +178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) +178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) +178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) +178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) +178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) +178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) +178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) +178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) +178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) +178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) +178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) +178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) +178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) +178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) +178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) +178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) +178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) +178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) +178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) +178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) +178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) +178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) +178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) +178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) +179: # Testing MMFF94 Force Field... +180: # Testing MMFF94 Force Field... +181: # Testing MMFF94 Force Field... +182: # Testing MMFF94 Force Field... +183: # Testing MMFF94 Force Field... +184: # Testing MMFF94 Force Field... +184: ============================== +184: *** Open Babel Error in SafeOpen +184: Unable to open file '/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode +184: Bail out! Cannot read file /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt +185: # Testing UFF Force Field... +185: ok 1 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) +185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) +185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) +185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) +185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) +185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) -185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) -185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) -185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) -185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) -185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) +185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) +185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) +185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) +185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) +185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) +185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyx_crm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyy_ini.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kz8_pfe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kzn_cbn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2j_etc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2s_stc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l3l_lae.sdf -192: -194: # math: repeating each test 1000 times -194: # Testing MMFF94 Force Field... -194: # math: entering testBasics_vector3 -194: ok 1 -194: ok 2 -194: ok 3 -194: ok 4 -194: ok 5 -194: ok 6 -194: ok 7 -194: ok 8 -194: ok 9 -194: ok 10 -194: ok 11 -194: ok 12 -194: ok 13 -194: ok 14 -194: ok 15 -194: ok 16 -194: ok 17 -194: ok 18 -194: ok 19 -194: ok 20 -194: ok 21 -194: ok 22 -194: ok 23 -194: ok 24 -194: ok 25 -194: ok 26 -194: ok 27 -194: ok 28 -194: ok 29 -194: ok 30 -194: ok 31 -194: ok 32 -194: ok 33 -194: ok 34 -194: ok 35 -194: ok 36 -194: ok 37 -194: ok 38 -194: ok 39 -194: ok 40 -194: ok 41 -194: ok 42 -194: ok 43 -194: ok 44 -194: ok 45 -194: ok 46 -194: ok 47 -194: ok 48 -194: ok 49 -194: ok 50 -194: ok 51 -194: ok 52 -194: ok 53 -194: ok 54 -194: ok 55 -194: ok 56 -194: ok 57 -194: ok 58 -194: ok 59 -194: ok 60 -194: ok 61 -194: ok 62 -194: ok 63 -194: ok 64 -194: ok 65 -194: ok 66 -194: ok 67 -194: ok 68 -194: ok 69 -194: ok 70 -194: ok 71 -194: ok 72 -194: ok 73 -194: ok 74 -194: ok 75 -194: ok 76 -194: ok 77 -194: ok 78 -194: ok 79 -194: ok 80 -194: ok 81 -194: ok 82 -194: ok 83 -194: ok 84 -194: ok 85 -194: ok 86 -194: ok 87 -194: ok 88 -194: ok 89 -194: ok 90 -194: ok 91 -194: ok 92 -194: ok 93 -194: ok 94 -194: ok 95 -194: ok 96 -194: ok 97 -194: ok 98 -194: ok 99 -194: ok 100 -194: ok 101 -194: ok 102 -194: ok 103 -194: ok 104 -194: ok 105 -194: ok 106 -194: ok 107 -194: ok 108 -194: ok 109 -194: ok 110 -194: ok 111 -194: ok 112 -194: ok 113 -194: ok 114 -194: ok 115 -194: ok 116 -194: ok 117 -194: ok 118 -194: ok 119 -194: ok 120 -194: ok 121 -194: ok 122 -194: ok 123 -194: ok 124 -194: ok 125 -194: ok 126 -194: ok 127 -194: ok 128 -194: ok 129 -194: ok 130 -194: ok 131 -194: ok 132 -194: ok 133 -194: ok 134 -194: ok 135 -194: ok 136 -194: ok 137 -194: ok 138 -194: ok 139 -194: ok 140 -194: ok 141 -194: ok 142 -194: ok 143 -194: ok 144 -194: ok 145 -194: ok 146 -194: ok 147 -194: ok 148 -194: ok 149 -194: ok 150 -194: ok 151 -194: ok 152 -194: ok 153 -194: ok 154 -194: ok 155 -194: ok 156 -194: ok 157 -194: ok 158 -194: ok 159 -194: ok 160 -194: ok 161 -194: ok 162 -194: ok 163 -194: ok 164 -194: ok 165 -194: ok 166 -194: ok 167 -194: ok 168 -194: ok 169 -194: ok 170 -194: ok 171 -194: ok 172 -194: ok 173 -194: ok 174 -194: ok 175 -194: ok 176 -194: ok 177 -194: ok 178 -194: ok 179 -194: ok 180 -194: ok 181 -194: ok 182 -194: ok 183 -194: ok 184 -194: ok 185 -194: ok 186 -194: ok 187 -194: ok 188 -194: ok 189 -194: ok 190 -194: ok 191 -194: ok 192 -194: ok 193 -194: ok 194 -194: ok 195 -194: ok 196 -194: ok 197 -194: ok 198 -194: ok 199 -194: ok 200 -194: ok 201 -194: ok 202 -194: ok 203 -194: ok 204 -194: ok 205 -194: ok 206 -194: ok 207 -194: ok 208 -194: ok 209 -194: ok 210 -194: ok 211 -194: ok 212 -194: ok 213 -194: ok 214 -194: ok 215 -194: ok 216 -194: ok 217 -194: ok 218 -194: ok 219 -194: ok 220 -194: ok 221 -194: ok 222 -194: ok 223 -194: ok 224 -194: ok 225 -194: ok 226 -194: ok 227 -194: ok 228 -194: ok 229 -194: ok 230 -194: ok 231 -194: ok 232 -194: ok 233 -194: ok 234 -194: ok 235 -194: ok 236 -194: ok 237 -194: ok 238 -194: ok 239 -194: ok 240 -194: ok 241 -194: ok 242 -194: ok 243 -194: ok 244 -194: ok 245 -194: ok 246 -194: ok 247 -194: ok 248 -194: ok 249 -194: ok 250 -194: ok 251 -194: ok 252 -194: ok 253 -194: ok 254 -194: ok 255 -194: ok 256 -194: ok 257 -194: ok 258 -194: ok 259 -194: ok 260 -194: ok 261 -194: ok 262 -194: ok 263 -194: ok 264 -194: ok 265 -194: ok 266 -194: ok 267 -194: ok 268 -194: ok 269 -194: ok 270 -194: ok 271 -194: ok 272 -194: ok 273 -194: ok 274 -194: ok 275 -194: ok 276 -194: ok 277 -194: ok 278 -194: ok 279 -194: ok 280 -194: ok 281 -194: ok 282 -194: ok 283 -194: ok 284 -194: ok 285 -194: ok 286 -194: ok 287 -194: ok 288 -194: ok 289 -194: ok 290 -194: ok 291 -194: ok 292 -194: ok 293 -194: ok 294 -194: ok 295 -194: ok 296 -194: ok 297 -194: ok 298 -194: ok 299 -194: ok 300 -194: ok 301 -194: ok 302 -194: ok 303 -194: ok 304 -194: ok 305 -194: ok 306 -194: ok 307 -194: ok 308 -194: ok 309 -194: ok 310 -194: ok 311 -194: ok 312 -194: ok 313 -194: ok 314 -194: ok 315 -194: ok 316 -194: ok 317 -194: ok 318 -194: ok 319 -194: ok 320 -194: ok 321 -194: ok 322 -194: ok 323 -194: ok 324 -194: ok 325 -194: ok 326 -194: ok 327 -194: ok 328 -194: ok 329 -194: ok 330 -194: ok 331 -194: ok 332 -194: ok 333 -194: ok 334 -194: ok 335 -194: ok 336 -194: ok 337 -194: ok 338 -194: ok 339 -194: ok 340 -194: ok 341 -194: ok 342 -194: ok 343 -194: ok 344 -194: ok 345 -194: ok 346 -194: ok 347 -194: ok 348 -194: ok 349 -194: ok 350 -194: ok 351 -194: ok 352 -194: ok 353 -194: ok 354 -194: ok 355 -194: ok 356 -194: ok 357 -194: ok 358 -194: ok 359 -194: ok 360 -194: ok 361 -194: ok 362 -194: ok 363 -194: ok 364 -194: ok 365 -194: ok 366 -194: ok 367 -194: ok 368 -194: ok 369 -194: ok 370 -194: ok 371 -194: ok 372 -194: ok 373 -194: ok 374 -194: ok 375 -194: ok 376 -194: ok 377 -194: ok 378 -194: ok 379 -194: ok 380 -194: ok 381 -194: ok 382 -194: ok 383 -194: ok 384 -194: ok 385 -194: ok 386 -194: ok 387 -194: ok 388 -194: ok 389 -194: ok 390 -194: ok 391 -194: ok 392 -194: ok 393 -194: ok 394 -194: ok 395 -194: ok 396 -194: ok 397 -194: ok 398 -194: ok 399 -194: ok 400 -194: ok 401 -194: ok 402 -194: ok 403 -194: ok 404 -194: ok 405 -194: ok 406 -194: ok 407 -194: ok 408 -194: ok 409 -194: ok 410 -194: ok 411 -194: ok 412 -194: ok 413 -194: ok 414 -194: ok 415 -194: ok 416 -194: ok 417 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42 -195: ok 43 -195: ok 44 -195: ok 45 -195: ok 46 -195: ok 47 -195: ok 48 -195: ok 49 -195: ok 50 -195: ok 51 -195: ok 52 -195: ok 53 -195: ok 54 -195: ok 55 -195: ok 56 -195: ok 57 -195: ok 58 -195: ok 59 -195: ok 60 -195: ok 61 -195: ok 62 -195: ok 63 -195: ok 64 -195: ok 65 -195: ok 66 -195: ok 67 -195: ok 68 -195: ok 69 -195: ok 70 -195: ok 71 -195: ok 72 -195: ok 73 -195: ok 74 -195: ok 75 -195: ok 76 -195: ok 77 -195: ok 78 -195: ok 79 -195: ok 80 -195: ok 81 -195: ok 82 -195: ok 83 -195: ok 84 -195: ok 85 -195: ok 86 -195: ok 87 -195: ok 88 -195: ok 89 -195: ok 90 -195: ok 91 -195: ok 92 -195: ok 93 -195: ok 94 -195: ok 95 -195: ok 96 -195: ok 97 -195: ok 98 -195: ok 99 -195: ok 100 -195: ok 101 -195: ok 102 -195: ok 103 -195: ok 104 -195: ok 105 -195: ok 106 -195: ok 107 -195: ok 108 -195: ok 109 -195: ok 110 -195: ok 111 -195: ok 112 -195: ok 113 -195: ok 114 -195: ok 115 -195: ok 116 -195: ok 117 -195: ok 118 -195: ok 119 -195: ok 120 -195: ok 121 -195: ok 122 -195: ok 123 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ok 1044 -195: ok 1045 -195: ok 1046 -195: ok 1047 -195: ok 1048 -195: ok 1049 -195: ok 1050 -195: ok 1051 -195: ok 1052 -195: ok 1053 -195: ok 1054 -195: ok 1055 -195: ok 1056 -195: ok 1057 -195: ok 1058 -195: ok 1059 -195: ok 1060 -195: ok 1061 -195: ok 1062 -195: ok 1063 -195: ok 1064 -195: ok 1065 -195: ok 1066 -195: ok 1067 -195: ok 1068 -195: ok 1069 -195: ok 1070 -195: ok 1071 -195: ok 1072 -195: ok 1073 -195: ok 1074 -195: ok 1075 -195: ok 1076 -195: ok 1077 -195: ok 1078 -195: ok 1079 -195: ok 1080 -195: ok 1081 -195: ok 1082 -195: ok 1083 -195: ok 1084 -195: ok 1085 -195: ok 1086 -195: ok 1087 -195: ok 1088 -195: ok 1089 -195: ok 1090 -195: ok 1091 -195: ok 1092 -195: ok 1093 -195: ok 1094 -195: ok 1095 -195: ok 1096 -195: ok 1097 -195: ok 1098 -195: ok 1099 -195: ok 1100 -195: ok 1101 -195: ok 1102 -195: ok 1103 -195: ok 1104 -195: ok 1105 -195: ok 1106 -195: ok 1107 -195: ok 1108 -195: ok 1109 -195: ok 1110 -195: ok 1111 -195: ok 1112 -195: ok 1113 -195: ok 1114 -195: ok 1115 -195: ok 1116 -195: ok 1117 -195: ok 1118 -195: ok 1119 -195: ok 1120 -195: ok 1121 -195: ok 1122 -195: ok 1123 -195: ok 1124 -195: ok 1125 -195: ok 1126 -195: ok 1127 -195: ok 1128 -195: ok 1129 -195: ok 1130 -195: ok 1131 -195: ok 1132 -195: ok 1133 -195: ok 1134 -195: ok 1135 -195: ok 1136 -195: ok 1137 -195: ok 1138 -195: ok 1139 -195: ok 1140 -195: ok 1141 -195: ok 1142 -195: ok 1143 -195: ok 1144 -195: ok 1145 -195: ok 1146 -195: ok 1147 -195: ok 1148 -195: ok 1149 -195: ok 1150 -195: ok 1151 -195: ok 1152 -195: ok 1153 -195: ok 1154 -195: ok 1155 -195: ok 1156 -195: ok 1157 -195: ok 1158 -195: ok 1159 -195: ok 1160 -195: ok 1161 -195: ok 1162 -195: ok 1163 -195: ok 1164 -195: ok 1165 -195: ok 1166 -195: ok 1167 -195: ok 1168 -195: ok 1169 -195: ok 1170 -195: ok 1171 -195: ok 1172 -195: ok 1173 -195: ok 1174 -195: ok 1175 -195: ok 1176 -195: ok 1177 -195: ok 1178 -195: ok 1179 -195: ok 1180 -195: ok 1181 -195: ok 1182 -195: ok 1183 -195: ok 1184 -195: ok 1185 -195: ok 1186 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ok 1258 -195: ok 1259 -195: ok 1260 -195: ok 1261 -195: ok 1262 -195: ok 1263 -195: ok 1264 -195: ok 1265 -195: ok 1266 -195: ok 1267 -195: ok 1268 -195: ok 1269 -195: ok 1270 -195: ok 1271 -195: ok 1272 -195: ok 1273 -195: ok 1274 -195: ok 1275 -195: ok 1276 -195: ok 1277 -195: ok 1278 -195: ok 1279 -195: ok 1280 -195: ok 1281 -195: ok 1282 -195: ok 1283 -195: ok 1284 -195: ok 1285 -195: ok 1286 -195: ok 1287 -195: ok 1288 -195: ok 1289 -195: ok 1290 -195: ok 1291 -195: ok 1292 -195: ok 1293 -195: ok 1294 -195: ok 1295 -195: ok 1296 -195: ok 1297 -195: ok 1298 -195: ok 1299 -195: ok 1300 -195: ok 1301 -195: ok 1302 -195: ok 1303 -195: ok 1304 -195: ok 1305 -195: ok 1306 -195: ok 1307 -195: ok 1308 -195: ok 1309 -195: ok 1310 -195: ok 1311 -195: ok 1312 -195: ok 1313 -195: ok 1314 -195: ok 1315 -195: ok 1316 -195: ok 1317 -195: ok 1318 -195: ok 1319 -195: ok 1320 -195: ok 1321 -195: ok 1322 -195: ok 1323 -195: ok 1324 -195: ok 1325 -195: ok 1326 -195: ok 1327 -195: ok 1328 -195: ok 1329 -195: ok 1330 -195: ok 1331 -195: ok 1332 -195: ok 1333 -195: ok 1334 -195: ok 1335 -195: ok 1336 -195: ok 1337 -195: ok 1338 -195: ok 1339 -195: ok 1340 -195: ok 1341 -195: ok 1342 -195: ok 1343 -195: ok 1344 -195: ok 1345 -195: ok 1346 -195: ok 1347 -195: ok 1348 -195: ok 1349 -195: ok 1350 -195: ok 1351 -195: ok 1352 -195: ok 1353 -195: ok 1354 -195: ok 1355 -195: ok 1356 -195: ok 1357 -195: ok 1358 -195: ok 1359 -195: ok 1360 -195: ok 1361 -195: ok 1362 -195: ok 1363 -195: ok 1364 -195: ok 1365 -195: ok 1366 -195: ok 1367 -195: ok 1368 -195: ok 1369 -195: ok 1370 -195: ok 1371 -195: ok 1372 -195: ok 1373 -195: ok 1374 -195: ok 1375 -195: ok 1376 -195: ok 1377 -195: ok 1378 -195: ok 1379 -195: ok 1380 -195: ok 1381 -195: ok 1382 -195: ok 1383 -195: ok 1384 -195: ok 1385 -195: ok 1386 -195: ok 1387 -195: ok 1388 -195: ok 1389 -195: ok 1390 -195: ok 1391 -195: ok 1392 -195: ok 1393 -195: ok 1394 -195: ok 1395 -195: ok 1396 -195: ok 1397 -195: ok 1398 -195: ok 1399 -195: ok 1400 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ok 1472 -195: ok 1473 -195: ok 1474 -195: ok 1475 -195: ok 1476 -195: ok 1477 -195: ok 1478 -195: ok 1479 -195: ok 1480 -195: ok 1481 -195: ok 1482 -195: ok 1483 -195: ok 1484 -195: ok 1485 -195: ok 1486 -195: ok 1487 -195: ok 1488 -195: ok 1489 -195: ok 1490 -195: ok 1491 -195: ok 1492 -195: ok 1493 -195: ok 1494 -195: ok 1495 -195: ok 1496 -195: ok 1497 -195: ok 1498 -195: ok 1499 -195: ok 1500 -195: ok 1501 -195: ok 1502 -195: ok 1503 -195: ok 1504 -195: ok 1505 -195: ok 1506 -195: ok 1507 -195: ok 1508 -195: ok 1509 -195: ok 1510 -195: ok 1511 -195: ok 1512 -195: ok 1513 -195: ok 1514 -195: ok 1515 -195: ok 1516 -195: ok 1517 -195: ok 1518 -195: ok 1519 -195: ok 1520 -195: ok 1521 -195: ok 1522 -195: ok 1523 -195: ok 1524 -195: ok 1525 -195: ok 1526 -195: ok 1527 -195: ok 1528 -195: ok 1529 -195: ok 1530 -195: ok 1531 -195: ok 1532 -195: ok 1533 -195: ok 1534 -195: ok 1535 -195: ok 1536 -195: ok 1537 -195: ok 1538 -195: ok 1539 -195: ok 1540 -195: ok 1541 -195: ok 1542 -195: ok 1543 -195: ok 1544 -195: ok 1545 -195: ok 1546 -195: ok 1547 -195: ok 1548 -195: ok 1549 -195: ok 1550 -195: ok 1551 -195: ok 1552 -195: ok 1553 -195: ok 1554 -195: ok 1555 -195: ok 1556 -195: ok 1557 -195: ok 1558 -195: ok 1559 -195: ok 1560 -195: ok 1561 -195: ok 1562 -195: ok 1563 -195: ok 1564 -195: ok 1565 -195: ok 1566 -195: ok 1567 -195: ok 1568 -195: ok 1569 -195: ok 1570 -195: ok 1571 -195: ok 1572 -195: ok 1573 -195: ok 1574 -195: ok 1575 -195: ok 1576 -195: ok 1577 -195: ok 1578 -195: ok 1579 -195: ok 1580 -195: ok 1581 -195: ok 1582 -195: ok 1583 -195: ok 1584 -195: ok 1585 -195: ok 1586 -195: ok 1587 -195: ok 1588 -195: ok 1589 -195: ok 1590 -195: ok 1591 -195: ok 1592 -195: ok 1593 -195: ok 1594 -195: ok 1595 -195: ok 1596 -195: ok 1597 -195: ok 1598 -195: ok 1599 -195: ok 1600 -195: ok 1601 -195: ok 1602 -195: ok 1603 -195: ok 1604 -195: ok 1605 -195: ok 1606 -195: ok 1607 -195: ok 1608 -195: ok 1609 -195: ok 1610 -195: ok 1611 -195: ok 1612 -195: ok 1613 -195: ok 1614 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ok 1686 -195: ok 1687 -195: ok 1688 -195: ok 1689 -195: ok 1690 -195: ok 1691 -195: ok 1692 -195: ok 1693 -195: ok 1694 -195: ok 1695 -195: ok 1696 -195: ok 1697 -195: ok 1698 -195: ok 1699 -195: ok 1700 -195: ok 1701 -195: ok 1702 -195: ok 1703 -195: ok 1704 -195: ok 1705 -195: ok 1706 -195: ok 1707 -195: ok 1708 -195: ok 1709 -195: ok 1710 -195: ok 1711 -195: ok 1712 -195: ok 1713 -195: ok 1714 -195: ok 1715 -195: ok 1716 -195: ok 1717 -195: ok 1718 -195: ok 1719 -195: ok 1720 -195: ok 1721 -195: ok 1722 -195: ok 1723 -195: ok 1724 -195: ok 1725 -195: ok 1726 -195: ok 1727 -195: ok 1728 -195: ok 1729 -195: ok 1730 -195: ok 1731 -195: ok 1732 -195: ok 1733 -195: ok 1734 -195: ok 1735 -195: ok 1736 -195: ok 1737 -195: ok 1738 -195: ok 1739 -195: ok 1740 -195: ok 1741 -195: ok 1742 -195: ok 1743 -195: ok 1744 -195: ok 1745 -195: ok 1746 -195: ok 1747 -195: ok 1748 -195: ok 1749 -195: ok 1750 -195: ok 1751 -195: ok 1752 -195: ok 1753 -195: ok 1754 -195: ok 1755 -195: ok 1756 -195: ok 1757 -195: ok 1758 -195: ok 1759 -195: ok 1760 -195: ok 1761 -195: ok 1762 -195: ok 1763 -195: ok 1764 -195: ok 1765 -195: ok 1766 -195: ok 1767 -195: ok 1768 -195: ok 1769 -195: ok 1770 -195: ok 1771 -195: ok 1772 -195: ok 1773 -195: ok 1774 -195: ok 1775 -195: ok 1776 -195: ok 1777 -195: ok 1778 -195: ok 1779 -195: ok 1780 -195: ok 1781 -195: ok 1782 -195: ok 1783 -195: ok 1784 -195: ok 1785 -195: ok 1786 -195: ok 1787 -195: ok 1788 -195: ok 1789 -195: ok 1790 -195: ok 1791 -195: ok 1792 -195: ok 1793 -195: ok 1794 -195: ok 1795 -195: ok 1796 -195: ok 1797 -195: ok 1798 -195: ok 1799 -195: ok 1800 -195: ok 1801 -195: ok 1802 -195: ok 1803 -195: ok 1804 -195: ok 1805 -195: ok 1806 -195: ok 1807 -195: ok 1808 -195: ok 1809 -195: ok 1810 -195: ok 1811 -195: ok 1812 -195: ok 1813 -195: ok 1814 -195: ok 1815 -195: ok 1816 -195: ok 1817 -195: ok 1818 -195: ok 1819 -195: ok 1820 -195: ok 1821 -195: ok 1822 -195: ok 1823 -195: ok 1824 -195: ok 1825 -195: ok 1826 -195: ok 1827 -195: ok 1828 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ok 1900 -195: ok 1901 -195: ok 1902 -195: ok 1903 -195: ok 1904 -195: ok 1905 -195: ok 1906 -195: ok 1907 -195: ok 1908 -195: ok 1909 -195: ok 1910 -195: ok 1911 -195: ok 1912 -195: ok 1913 -195: ok 1914 -195: ok 1915 -195: ok 1916 -195: ok 1917 -195: ok 1918 -195: ok 1919 -195: ok 1920 -195: ok 1921 -195: ok 1922 -195: ok 1923 -195: ok 1924 -195: ok 1925 -195: ok 1926 -195: ok 1927 -195: ok 1928 -195: ok 1929 -195: ok 1930 -195: ok 1931 -195: ok 1932 -195: ok 1933 -195: ok 1934 -195: ok 1935 -195: ok 1936 -195: ok 1937 -195: ok 1938 -195: ok 1939 -195: ok 1940 -195: ok 1941 -195: ok 1942 -195: ok 1943 -195: ok 1944 -195: ok 1945 -195: ok 1946 -195: ok 1947 -195: ok 1948 -195: ok 1949 -195: ok 1950 -195: ok 1951 -195: ok 1952 -195: ok 1953 -195: ok 1954 -195: ok 1955 -195: ok 1956 -195: ok 1957 -195: ok 1958 -195: ok 1959 -195: ok 1960 -195: ok 1961 -195: ok 1962 -195: ok 1963 -195: ok 1964 -195: ok 1965 -195: ok 1966 -195: ok 1967 -195: ok 1968 -195: ok 1969 -195: ok 1970 -195: ok 1971 -195: ok 1972 -195: ok 1973 -195: ok 1974 -195: ok 1975 -195: ok 1976 -195: ok 1977 -195: ok 1978 -195: ok 1979 -195: ok 1980 -195: ok 1981 -195: ok 1982 -195: ok 1983 -195: ok 1984 -195: ok 1985 -195: ok 1986 -195: ok 1987 -195: ok 1988 -195: ok 1989 -195: ok 1990 -195: ok 1991 -195: ok 1992 -195: ok 1993 -195: ok 1994 -195: ok 1995 -195: ok 1996 -195: ok 1997 -195: ok 1998 -195: ok 1999 -195: ok 2000 -195: ok 2001 -195: ok 2002 -195: ok 2003 -195: ok 2004 -195: ok 2005 -195: ok 2006 -195: ok 2007 -195: ok 2008 -195: ok 2009 -195: ok 2010 -195: ok 2011 -195: ok 2012 -195: ok 2013 -195: ok 2014 -195: ok 2015 -195: ok 2016 -195: ok 2017 -195: ok 2018 -195: ok 2019 -195: ok 2020 -195: ok 2021 -195: ok 2022 -195: ok 2023 -195: ok 2024 -195: ok 2025 -195: ok 2026 -195: ok 2027 -195: ok 2028 -195: ok 2029 -195: ok 2030 -195: ok 2031 -195: ok 2032 -195: ok 2033 -195: ok 2034 -195: ok 2035 -195: ok 2036 -195: ok 2037 -195: ok 2038 -195: ok 2039 -195: ok 2040 -195: ok 2041 -195: ok 2042 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ok 2114 -195: ok 2115 -195: ok 2116 -195: ok 2117 -195: ok 2118 -195: ok 2119 -195: ok 2120 -195: ok 2121 -195: ok 2122 -195: ok 2123 -195: ok 2124 -195: ok 2125 -195: ok 2126 -195: ok 2127 -195: ok 2128 -195: ok 2129 -195: ok 2130 -195: ok 2131 -195: ok 2132 -195: ok 2133 -195: ok 2134 -195: ok 2135 -195: ok 2136 -195: ok 2137 -195: ok 2138 -195: ok 2139 -195: ok 2140 -195: ok 2141 -195: ok 2142 -195: ok 2143 -195: ok 2144 -195: ok 2145 -195: ok 2146 -195: ok 2147 -195: ok 2148 -195: ok 2149 -195: ok 2150 -195: ok 2151 -195: ok 2152 -195: ok 2153 -195: ok 2154 -195: ok 2155 -195: ok 2156 -195: ok 2157 -195: ok 2158 -195: ok 2159 -195: ok 2160 -195: ok 2161 -195: ok 2162 -195: ok 2163 -195: ok 2164 -195: ok 2165 -195: ok 2166 -195: ok 2167 -195: ok 2168 -195: ok 2169 -195: ok 2170 -195: ok 2171 -195: ok 2172 -195: ok 2173 -195: ok 2174 -195: ok 2175 -195: ok 2176 -195: ok 2177 -195: ok 2178 -195: ok 2179 -195: ok 2180 -195: ok 2181 -195: ok 2182 -195: ok 2183 -195: ok 2184 -195: ok 2185 -195: ok 2186 -195: ok 2187 -195: ok 2188 -195: ok 2189 -195: ok 2190 -195: ok 2191 -195: ok 2192 -195: ok 2193 -195: ok 2194 -195: ok 2195 -195: ok 2196 -195: ok 2197 -195: ok 2198 -195: ok 2199 -195: ok 2200 -195: ok 2201 -195: ok 2202 -195: ok 2203 -195: ok 2204 -195: ok 2205 -195: ok 2206 -195: ok 2207 -195: ok 2208 -195: ok 2209 -195: ok 2210 -195: ok 2211 -195: ok 2212 -195: ok 2213 -195: ok 2214 -195: ok 2215 -195: ok 2216 -195: ok 2217 -195: ok 2218 -195: ok 2219 -195: ok 2220 -195: ok 2221 -195: ok 2222 -195: ok 2223 -195: ok 2224 -195: ok 2225 -195: ok 2226 -195: ok 2227 -195: ok 2228 -195: ok 2229 -195: ok 2230 -195: ok 2231 -195: ok 2232 -195: ok 2233 -195: ok 2234 -195: ok 2235 -195: ok 2236 -195: ok 2237 -195: ok 2238 -195: ok 2239 -195: ok 2240 -195: ok 2241 -195: ok 2242 -195: ok 2243 -195: ok 2244 -195: ok 2245 -195: ok 2246 -195: ok 2247 -195: ok 2248 -195: ok 2249 -195: ok 2250 -195: ok 2251 -195: ok 2252 -195: ok 2253 -195: ok 2254 -195: ok 2255 -195: ok 2256 -195: ok 2257 -195: ok 2258 -195: ok 2259 -195: ok 2260 -195: ok 2261 -195: ok 2262 -195: ok 2263 -195: ok 2264 -195: ok 2265 -195: ok 2266 -195: ok 2267 -195: ok 2268 -195: ok 2269 -195: ok 2270 -195: ok 2271 -195: ok 2272 -195: ok 2273 -195: ok 2274 -195: ok 2275 -195: ok 2276 -195: ok 2277 -195: ok 2278 -195: ok 2279 -195: ok 2280 -195: ok 2281 -195: ok 2282 -195: ok 2283 -195: ok 2284 -195: ok 2285 -195: ok 2286 -195: ok 2287 -195: ok 2288 -195: ok 2289 -195: ok 2290 -195: ok 2291 -195: ok 2292 -195: ok 2293 -195: ok 2294 -195: ok 2295 -195: ok 2296 -195: ok 2297 -195: ok 2298 -195: ok 2299 -195: ok 2300 -195: ok 2301 -195: ok 2302 -195: ok 2303 -195: ok 2304 -195: ok 2305 -195: ok 2306 -195: ok 2307 -195: ok 2308 -195: ok 2309 -195: ok 2310 -195: ok 2311 -195: ok 2312 -195: ok 2313 -195: ok 2314 -195: ok 2315 -195: ok 2316 -195: ok 2317 -195: ok 2318 -195: ok 2319 -195: ok 2320 -195: ok 2321 -195: ok 2322 -195: ok 2323 -195: ok 2324 -195: ok 2325 -195: ok 2326 -195: ok 2327 -195: ok 2328 -195: ok 2329 -195: ok 2330 -195: ok 2331 -195: ok 2332 -195: ok 2333 -195: ok 2334 -195: ok 2335 -195: ok 2336 -195: ok 2337 -195: ok 2338 -195: ok 2339 -195: ok 2340 -195: ok 2341 -195: ok 2342 -195: ok 2343 -195: ok 2344 -195: ok 2345 -195: ok 2346 -195: ok 2347 -195: ok 2348 -195: ok 2349 -195: ok 2350 -195: ok 2351 -195: ok 2352 -195: ok 2353 -195: ok 2354 -195: ok 2355 -195: ok 2356 -195: ok 2357 -195: ok 2358 -195: ok 2359 -195: ok 2360 -195: ok 2361 -195: ok 2362 -195: ok 2363 -195: ok 2364 -195: ok 2365 -195: ok 2366 -195: ok 2367 -195: ok 2368 -195: ok 2369 -195: ok 2370 -195: ok 2371 -195: ok 2372 -195: ok 2373 -195: ok 2374 -195: ok 2375 -195: ok 2376 -195: ok 2377 -195: ok 2378 -195: ok 2379 -195: ok 2380 -195: ok 2381 -195: ok 2382 -195: ok 2383 -195: ok 2384 -195: ok 2385 -195: ok 2386 -195: ok 2387 -195: ok 2388 -195: ok 2389 -195: ok 2390 -195: ok 2391 -195: ok 2392 -195: ok 2393 -195: ok 2394 -195: ok 2395 -195: ok 2396 -195: ok 2397 -195: ok 2398 -195: ok 2399 -195: ok 2400 -195: ok 2401 -195: ok 2402 -195: ok 2403 -195: ok 2404 -195: ok 2405 -195: ok 2406 -195: ok 2407 -195: ok 2408 -195: ok 2409 -195: ok 2410 -195: ok 2411 -195: ok 2412 -195: ok 2413 -195: ok 2414 -195: ok 2415 -195: ok 2416 -195: ok 2417 -195: ok 2418 -195: ok 2419 -195: ok 2420 -195: ok 2421 -195: ok 2422 -195: ok 2423 -195: ok 2424 -195: ok 2425 -195: ok 2426 -195: ok 2427 -195: ok 2428 -195: ok 2429 -195: ok 2430 -195: ok 2431 -195: ok 2432 -195: ok 2433 -195: ok 2434 -195: ok 2435 -195: ok 2436 -195: ok 2437 -195: ok 2438 -195: ok 2439 -195: ok 2440 -195: ok 2441 -195: ok 2442 -195: ok 2443 -195: ok 2444 -195: ok 2445 -195: ok 2446 -195: ok 2447 -195: ok 2448 -195: ok 2449 -195: ok 2450 -195: ok 2451 -195: ok 2452 -195: ok 2453 -195: ok 2454 -195: ok 2455 -195: ok 2456 -195: ok 2457 -195: ok 2458 -195: ok 2459 -195: ok 2460 -195: ok 2461 -195: ok 2462 -195: ok 2463 -195: ok 2464 -195: ok 2465 -195: ok 2466 -195: ok 2467 -195: ok 2468 -195: ok 2469 -195: ok 2470 -195: ok 2471 -195: ok 2472 -195: ok 2473 -195: ok 2474 -195: ok 2475 -195: ok 2476 -195: ok 2477 -195: ok 2478 -195: ok 2479 -195: ok 2480 -195: ok 2481 -195: ok 2482 -195: ok 2483 -195: ok 2484 -195: ok 2485 -195: ok 2486 -195: ok 2487 -195: ok 2488 -195: ok 2489 -195: ok 2490 -195: ok 2491 -195: ok 2492 -195: ok 2493 -195: ok 2494 -195: ok 2495 -195: ok 2496 -195: ok 2497 -195: ok 2498 -195: ok 2499 -195: ok 2500 -195: ok 2501 -195: ok 2502 -195: ok 2503 -195: ok 2504 -195: ok 2505 -195: ok 2506 -195: ok 2507 -195: ok 2508 -195: ok 2509 -195: ok 2510 -195: ok 2511 -195: ok 2512 -195: ok 2513 -195: ok 2514 -195: ok 2515 -195: ok 2516 -195: ok 2517 -195: ok 2518 -195: ok 2519 -195: ok 2520 -195: ok 2521 -195: ok 2522 -195: ok 2523 -195: ok 2524 -195: ok 2525 -195: ok 2526 -195: ok 2527 -195: ok 2528 -195: ok 2529 -195: ok 2530 -195: ok 2531 -195: ok 2532 -195: ok 2533 -195: ok 2534 -195: ok 2535 -195: ok 2536 -195: ok 2537 -195: ok 2538 -195: ok 2539 -195: ok 2540 -195: ok 2541 -195: ok 2542 -195: ok 2543 -195: ok 2544 -195: ok 2545 -195: ok 2546 -195: ok 2547 -195: ok 2548 -195: ok 2549 -195: ok 2550 -195: ok 2551 -195: ok 2552 -195: ok 2553 -195: ok 2554 -195: ok 2555 -195: ok 2556 -195: ok 2557 -195: ok 2558 -195: ok 2559 -195: ok 2560 -195: ok 2561 -195: ok 2562 -195: ok 2563 -195: ok 2564 -195: ok 2565 -195: ok 2566 -195: ok 2567 -195: ok 2568 -195: ok 2569 -195: ok 2570 -195: ok 2571 -195: ok 2572 -195: ok 2573 -195: ok 2574 -195: ok 2575 -195: ok 2576 -195: ok 2577 -195: ok 2578 -195: ok 2579 -195: ok 2580 -195: ok 2581 -195: ok 2582 -195: ok 2583 -195: ok 2584 -195: ok 2585 -195: ok 2586 -195: ok 2587 -195: ok 2588 -195: ok 2589 -195: ok 2590 -195: ok 2591 -195: ok 2592 -195: ok 2593 -195: ok 2594 -195: ok 2595 -195: ok 2596 -195: ok 2597 -195: ok 2598 -195: ok 2599 -195: ok 2600 -195: ok 2601 -195: ok 2602 -195: ok 2603 -195: ok 2604 -195: ok 2605 -195: ok 2606 -195: ok 2607 -195: ok 2608 -195: ok 2609 -195: ok 2610 -195: ok 2611 -195: ok 2612 -195: ok 2613 -195: ok 2614 -195: ok 2615 -195: ok 2616 -195: ok 2617 -195: ok 2618 -195: ok 2619 -195: ok 2620 -195: ok 2621 -195: ok 2622 -195: ok 2623 -195: ok 2624 -195: ok 2625 -195: ok 2626 -195: ok 2627 -195: ok 2628 -195: ok 2629 -195: ok 2630 -195: ok 2631 -195: ok 2632 -195: ok 2633 -195: ok 2634 -195: ok 2635 -195: ok 2636 -195: ok 2637 -195: ok 2638 -195: ok 2639 -195: ok 2640 -195: ok 2641 -195: ok 2642 -195: ok 2643 -195: ok 2644 -195: ok 2645 -195: ok 2646 -195: ok 2647 -195: ok 2648 -195: ok 2649 -195: ok 2650 -195: ok 2651 -195: ok 2652 -195: ok 2653 -195: ok 2654 -195: ok 2655 -195: ok 2656 -195: ok 2657 -195: ok 2658 -195: ok 2659 -195: ok 2660 -195: ok 2661 -195: ok 2662 -195: ok 2663 -195: ok 2664 -195: ok 2665 -195: ok 2666 -195: ok 2667 -195: ok 2668 -195: ok 2669 -195: ok 2670 -195: ok 2671 -195: ok 2672 -195: ok 2673 -195: ok 2674 -195: ok 2675 -195: ok 2676 -195: ok 2677 -195: ok 2678 -195: ok 2679 -195: ok 2680 -195: ok 2681 -195: ok 2682 -195: ok 2683 -195: ok 2684 -195: ok 2685 -195: ok 2686 -195: ok 2687 -195: ok 2688 -195: ok 2689 -195: ok 2690 -195: ok 2691 -195: ok 2692 -195: ok 2693 -195: ok 2694 -195: ok 2695 -195: ok 2696 -195: ok 2697 -195: ok 2698 -173: ok 334 # number of heavy atoms match -173: ok 335 # number of heavy atoms match -173: ok 336 # number of heavy atoms match -173: ok 337 # number of heavy atoms match -173: ok 338 # number of heavy atoms match -173: ok 339 # number of heavy atoms match -173: ok 340 # number of heavy atoms match -173: ok 341 # number of heavy atoms match -173: ok 342 # number of heavy atoms match -173: ok 343 # number of heavy atoms match -173: ok 344 # number of heavy atoms match -173: ok 345 # number of heavy atoms match -173: ok 346 # number of heavy atoms match -173: ok 347 # number of heavy atoms match -173: ok 348 # number of heavy atoms match -173: ok 349 # number of heavy atoms match -173: ok 350 # number of heavy atoms match -173: ok 351 # number of heavy atoms match -173: ok 352 # number of heavy atoms match -173: ok 353 # number of heavy atoms match -173: ok 354 # number of heavy atoms match -173: ok 355 # number of heavy atoms match -173: ok 356 # number of heavy atoms match -173: ok 357 # number of heavy atoms match -173: ok 358 # number of heavy atoms match -173: ok 359 # number of heavy atoms match -173: ok 360 # number of heavy atoms match -173: ok 361 # number of heavy atoms match -173: ok 362 # number of heavy atoms match -173: ok 363 # number of heavy atoms match -173: ok 364 # number of heavy atoms match -173: ok 365 # number of heavy atoms match -173: ok 366 # number of heavy atoms match -173: ok 367 # number of heavy atoms match -173: ok 368 # number of heavy atoms match -173: ok 369 # number of heavy atoms match -173: ok 370 # number of heavy atoms match -173: ok 371 # number of heavy atoms match -173: ok 372 # number of heavy atoms match +185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) +185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) +185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) +185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) +185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) +185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) +185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) +185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) +185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) +185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) +185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) +185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) +185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) +185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) +185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) +185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) +185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) +185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) +185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) +185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) +185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) +185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) +185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) +185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) +185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) +185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) +185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) +185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) +185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) +185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) +185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) +185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) +185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) +185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) +185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) +185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) +185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) +185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) +185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) +185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) +185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) +185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) +185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) +185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) +185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) +185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) +185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) +185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) +185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) +185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) +185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) +185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) +185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) +185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) +185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) +185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) +185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) +185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) +185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) +185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) +185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) +185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) +185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) +185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) +185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) +185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) +185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) +185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) +185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) +185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) +185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) +185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) +185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) +185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) +185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) +185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) +185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) +185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) +185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) +185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) +185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) +185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) +185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) +185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) +185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) +185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) +185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) +185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) +185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) +185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) +185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) +185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) +185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) +185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) +185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) +185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) +185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) +185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) +185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) +185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) +185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) +185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) +185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) +185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) +185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) +185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) +185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) +185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) +185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) +185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) +185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) +185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) +185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) +185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) +185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) +185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) +185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) +185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) +185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) +185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) +185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) +185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) +185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) +185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) +185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) +185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) +185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) +185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) +185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) +185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) +185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) +185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) +185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) +185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) +185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) +185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) +185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) +185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) +185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) +185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) +185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) +185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) +185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) +185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) +185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) +185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) +185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) +185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) +185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) +185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) +185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) +185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) +185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) +185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) +185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) +185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) +185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) +185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) +185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) +185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 2 # gradients +185: ok 3 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 ( 1.733, 15.535, -2.708) ( 1.768, 15.569, -2.688) ( 2.02, 0.22, 0.73) +185: bond ( 36.601, -0.298, 9.660) ( 36.629, -0.276, 9.662) ( 0.08, 0.65, 0.02) +185: angle (-34.951, 16.312, -8.707) (-34.945, 16.324, -8.707) ( 0.02, 0.07, 0.00) +185: torsion ( 0.899, 0.109, -3.428) ( 0.900, 0.109, -3.411) ( 0.10, 0.00, 0.49) +185: oop ( -0.001, -0.000, 0.001) ( -0.000, -0.000, 0.002) ( 0.00, 0.00, 0.00) +185: vdw ( -0.816, -0.587, -0.234) ( -0.816, -0.587, -0.234) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (151.770, -56.591, -673.348) (153.483, -56.550, -652.718) ( 1.13, 0.07, 3.06) +185: bond (-73.273, -40.784, -20.641) (-73.245, -40.761, -20.639) ( 0.04, 0.06, 0.01) +185: angle ( 49.771, -31.536, 12.075) ( 49.779, -31.523, 12.077) ( 0.02, 0.04, 0.02) +185: torsion (175.271, 15.729, -664.778) (176.947, 15.734, -644.154) ( 0.96, 0.03, 3.10) +185: oop ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 11.806, -5.798, 2.973) ( 11.813, -5.787, 2.977) ( 0.06, 0.19, 0.14) +185: bond ( 2.228, 3.391, 0.698) ( 2.233, 3.401, 0.698) ( 0.20, 0.30, 0.03) +185: angle ( 13.563, -9.579, 3.275) ( 13.565, -9.578, 3.275) ( 0.02, 0.01, 0.00) +185: torsion ( -0.011, -0.001, 0.038) ( -0.011, -0.001, 0.041) ( 0.00, 0.00, 0.01) +185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.974, 0.392, -1.037) ( -3.974, 0.392, -1.037) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 14.242, 5.943, 3.893) ( 14.248, 5.955, 3.897) ( 0.04, 0.21, 0.10) +185: bond ( 3.136, -6.002, 0.637) ( 3.139, -5.991, 0.637) ( 0.10, 0.19, 0.01) +185: angle ( 22.453, 12.440, 6.327) ( 22.455, 12.441, 6.327) ( 0.01, 0.01, 0.00) +185: torsion ( 0.013, 0.002, -0.055) ( 0.014, 0.002, -0.052) ( 0.00, 0.00, 0.02) +185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +185: vdw (-11.361, -0.496, -3.015) (-11.361, -0.496, -3.015) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-17.209, -11.517, -0.591) (-17.203, -11.504, -0.586) ( 0.04, 0.11, 0.32) +185: bond ( 0.266, -0.558, 0.053) ( 0.269, -0.546, 0.054) ( 0.08, 0.66, 0.00) +185: angle (-20.390, -10.603, -5.721) (-20.387, -10.602, -5.720) ( 0.01, 0.01, 0.00) +185: torsion ( -1.066, -0.129, 4.031) ( -1.065, -0.129, 4.036) ( 0.03, 0.00, 0.13) +185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 3.981, -0.227, 1.044) ( 3.981, -0.227, 1.044) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-372.179, 47.701, 1341.442) (-363.825, 47.767, 1443.549) ( 2.24, 0.14, 7.61) +185: bond ( 44.275, 62.791, 13.700) ( 44.295, 62.831, 13.702) ( 0.04, 0.06, 0.01) +185: angle (-26.067, 19.537, -6.133) (-26.059, 19.542, -6.123) ( 0.03, 0.02, 0.15) +185: torsion (-401.951, -35.014, 1330.809) (-393.626, -34.991, 1432.904) ( 2.07, 0.07, 7.67) +185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 11.565, 0.386, 3.065) ( 11.565, 0.386, 3.065) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (197.185, 4.513, -825.382) (199.717, 4.550, -794.431) ( 1.28, 0.80, 3.75) +185: bond (-13.334, -18.685, -4.116) (-13.320, -18.657, -4.115) ( 0.11, 0.15, 0.04) +185: angle ( -4.410, 3.395, -1.131) ( -4.408, 3.396, -1.128) ( 0.04, 0.03, 0.25) +185: torsion (214.325, 19.270, -820.312) (216.841, 19.277, -789.365) ( 1.17, 0.04, 3.77) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.604, 0.534, 0.177) ( 0.604, 0.534, 0.177) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 4 # gradients +185: ok 5 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 ( 40.034, 81.741, -137.730) ( 40.064, 81.759, -137.705) ( 0.07, 0.02, 0.02) +185: bond ( 80.618, 6.003, -10.147) ( 80.638, 6.021, -10.129) ( 0.02, 0.30, 0.18) +185: angle (-26.047, 65.441, -112.824) (-26.038, 65.449, -112.813) ( 0.04, 0.01, 0.01) +185: torsion ( -0.314, 2.650, -1.502) ( -0.314, 2.652, -1.500) ( 0.00, 0.10, 0.13) +185: oop ( -0.000, 0.071, 0.042) ( -0.000, 0.060, 0.035) ( 0.00, 0.08, 0.03) +185: vdw (-14.222, 7.576, -13.299) (-14.222, 7.576, -13.299) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-77.104, -139.691, 232.139) (-77.049, -139.571, 232.243) ( 0.07, 0.09, 0.04) +185: bond ( 24.274, -26.329, 45.326) ( 24.304, -26.317, 45.362) ( 0.12, 0.05, 0.08) +185: angle (-101.417, -109.290, 188.550) (-101.392, -109.285, 188.561) ( 0.02, 0.00, 0.01) +185: torsion ( 0.039, -3.547, -1.434) ( 0.039, -3.539, -1.431) ( 0.00, 0.23, 0.20) +185: oop ( -0.000, -0.525, -0.303) ( -0.000, -0.430, -0.249) ( 0.00, 5.00, 1.64) +185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-31.877, -2.025, 1.109) (-31.862, -2.034, 1.121) ( 0.05, 0.45, 1.05) +185: bond (-14.354, -14.094, 24.209) (-14.347, -14.088, 24.229) ( 0.05, 0.05, 0.08) +185: angle (-20.650, 5.239, -9.179) (-20.642, 5.239, -9.177) ( 0.04, 0.01, 0.02) +185: torsion ( 0.001, -1.001, -0.581) ( 0.001, -0.999, -0.580) ( 0.00, 0.22, 0.04) +185: oop ( -0.000, 0.093, 0.054) ( -0.000, 0.075, 0.043) ( 0.00, 0.17, 0.06) +185: vdw ( 3.126, 7.739, -13.395) ( 3.126, 7.739, -13.395) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 95.636, 128.805, -196.780) ( 95.687, 128.644, -196.844) ( 0.05, 0.13, 0.03) +185: bond (-89.693, 75.277, -132.994) (-89.659, 75.286, -132.965) ( 0.04, 0.01, 0.02) +185: angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01) +185: torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05) +185: oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55) +185: vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08) +185: bond (-38.907, -40.200, 71.261) (-38.903, -40.195, 71.275) ( 0.01, 0.01, 0.02) +185: angle (-37.911, 9.172, -15.518) (-37.907, 9.172, -15.518) ( 0.01, 0.00, 0.00) +185: torsion ( -0.075, -6.078, -3.468) ( -0.075, -6.075, -3.467) ( 0.00, 0.04, 0.02) +185: oop ( -0.001, -0.383, -0.216) ( -0.000, -0.313, -0.177) ( 0.00, 2.70, 0.86) +185: vdw ( 15.846, -8.100, 14.165) ( 15.846, -8.100, 14.166) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 90.579, -16.110, 22.603) ( 90.602, -16.055, 22.637) ( 0.03, 0.34, 0.15) +185: bond ( 82.156, 3.085, -4.208) ( 82.179, 3.085, -4.208) ( 0.03, 0.01, 0.01) +185: angle ( 1.185, -9.564, 16.125) ( 1.185, -9.562, 16.129) ( 0.00, 0.01, 0.02) +185: torsion ( 0.017, -2.241, -1.310) ( 0.017, -2.239, -1.309) ( 0.00, 0.08, 0.05) +185: oop ( 0.003, -0.360, -0.206) ( 0.003, -0.308, -0.176) ( 0.00, 1.90, 0.62) +185: vdw ( 7.218, -7.031, 12.201) ( 7.218, -7.031, 12.201) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-15.415, -45.825, 3.849) (-15.412, -45.812, 3.852) ( 0.02, 0.03, 0.06) +185: bond (-12.697, -43.343, 0.901) (-12.696, -43.331, 0.901) ( 0.01, 0.03, 0.02) +185: angle ( 3.867, -1.050, 4.033) ( 3.869, -1.050, 4.035) ( 0.07, 0.02, 0.05) +185: torsion ( 0.147, -0.013, 1.444) ( 0.147, -0.013, 1.445) ( 0.00, 0.00, 0.05) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.732, -1.418, -2.528) ( -6.732, -1.418, -2.528) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-15.654, 19.646, 41.522) (-15.650, 19.651, 41.533) ( 0.02, 0.02, 0.03) +185: bond (-12.853, 20.568, 38.148) (-12.852, 20.570, 38.158) ( 0.01, 0.01, 0.03) +185: angle ( 3.943, -2.997, 2.943) ( 3.946, -2.995, 2.944) ( 0.06, 0.05, 0.02) +185: torsion ( 0.102, -0.850, 0.492) ( 0.102, -0.850, 0.492) ( 0.00, 0.04, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.846, 2.925, -0.061) ( -6.846, 2.925, -0.061) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-25.346, 18.925, -33.125) (-25.341, 18.930, -33.115) ( 0.02, 0.03, 0.03) +185: bond (-18.667, 18.966, -32.631) (-18.664, 18.968, -32.623) ( 0.01, 0.01, 0.03) +185: angle ( 3.528, 0.851, -1.525) ( 3.530, 0.852, -1.524) ( 0.06, 0.14, 0.06) +185: torsion ( 0.000, -0.208, -0.121) ( 0.000, -0.208, -0.121) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.207, -0.683, 1.153) (-10.207, -0.683, 1.153) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 6 # gradients +185: ok 7 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-124.901, 251.533, -128.003) (-124.865, 251.566, -127.974) ( 0.03, 0.01, 0.02) +185: bond (-241.892, 155.872, -136.876) (-241.868, 155.893, -136.855) ( 0.01, 0.01, 0.02) +185: angle ( 70.553, 74.197, -4.267) ( 70.564, 74.208, -4.258) ( 0.02, 0.02, 0.22) +185: torsion ( -4.351, 0.235, 7.936) ( -4.351, 0.234, 7.936) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 50.789, 21.230, 5.204) ( 50.790, 21.230, 5.204) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (103.796, -158.227, 60.957) (103.798, -158.154, 61.078) ( 0.00, 0.05, 0.20) +185: bond (177.662, -154.078, 115.966) (177.695, -154.065, 115.971) ( 0.02, 0.01, 0.00) +185: angle (-79.371, 2.427, -37.672) (-79.369, 2.439, -37.667) ( 0.00, 0.49, 0.01) +185: torsion ( 5.287, -6.260, -16.624) ( 5.287, -6.260, -16.625) ( 0.00, 0.00, 0.00) +185: oop ( 0.219, -0.317, -0.712) ( 0.185, -0.268, -0.601) ( 0.74, 1.57, 7.93) +185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 21.862, -52.031, -15.008) ( 21.866, -52.018, -15.006) ( 0.02, 0.03, 0.02) +185: bond ( -1.880, -40.652, -7.746) ( -1.881, -40.638, -7.745) ( 0.01, 0.03, 0.00) +185: angle (-29.923, 3.090, -8.952) (-29.920, 3.090, -8.950) ( 0.01, 0.00, 0.03) +185: torsion ( 2.863, 0.677, -4.249) ( 2.863, 0.677, -4.249) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 50.802, -15.147, 5.939) ( 50.803, -15.147, 5.938) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 43.159, 11.809, -5.068) ( 43.170, 11.813, -5.064) ( 0.03, 0.03, 0.08) +185: bond ( 36.898, 15.124, -16.150) ( 36.908, 15.126, -16.149) ( 0.03, 0.01, 0.01) +185: angle ( 6.027, -6.123, 8.042) ( 6.028, -6.120, 8.044) ( 0.02, 0.04, 0.03) +185: torsion ( 0.162, 2.832, 3.024) ( 0.162, 2.831, 3.023) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.072, -0.024, 0.017) ( 0.072, -0.024, 0.017) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( 0.303, -0.949, 47.273) ( 0.306, -0.946, 47.286) ( 0.08, 0.24, 0.03) +185: bond ( -0.494, 7.245, 42.986) ( -0.494, 7.245, 42.999) ( 0.01, 0.00, 0.03) +185: angle ( -1.773, -6.965, 1.153) ( -1.770, -6.962, 1.153) ( 0.17, 0.04, 0.01) +185: torsion ( -1.143, -1.515, 0.242) ( -1.143, -1.515, 0.242) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.713, 0.287, 2.892) ( 3.714, 0.287, 2.892) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 88.097, -104.739, 97.655) ( 88.280, -104.887, 97.246) ( 0.21, 0.14, 0.42) +185: bond ( 21.237, -20.013, 15.611) ( 21.279, -19.990, 15.619) ( 0.20, 0.12, 0.06) +185: angle (101.256, -103.551, 78.175) (101.266, -103.532, 78.178) ( 0.01, 0.02, 0.00) +185: torsion ( -2.958, 4.240, 10.109) ( -2.958, 4.240, 10.110) ( 0.00, 0.00, 0.01) +185: oop ( -0.747, 1.091, 2.439) ( -0.616, 0.902, 2.017) ( 9.75, 17.37, 17.30) +185: vdw (-30.691, 13.494, -8.679) (-30.690, 13.494, -8.679) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 39.508, 46.688, -7.338) ( 39.476, 46.782, -7.144) ( 0.08, 0.20, 2.64) +185: bond ( 9.695, -4.494, 4.946) ( 9.718, -4.489, 4.951) ( 0.24, 0.11, 0.12) +185: angle ( 30.142, 50.853, -13.053) ( 30.144, 50.859, -13.052) ( 0.01, 0.01, 0.00) +185: torsion ( -0.506, 0.733, 1.657) ( -0.506, 0.733, 1.657) ( 0.00, 0.00, 0.02) +185: oop ( 0.263, -0.386, -0.867) ( 0.206, -0.303, -0.679) ( 1.49, 3.22, 16.24) +185: vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26) +185: bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01) +185: angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00) +185: torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01) +185: oop ( 0.265, -0.389, -0.867) ( 0.225, -0.331, -0.737) ( 1.04, 2.27, 11.28) +185: vdw (-74.605, -19.821, -5.352) (-74.603, -19.821, -5.352) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 8 # gradients +185: ok 9 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 ( 79.151, -113.281, 196.799) ( 74.305, -106.332, 184.856) ( 6.12, 6.13, 6.07) +185: bond (101.517, -143.650, 249.265) (101.546, -143.623, 249.282) ( 0.03, 0.02, 0.01) +185: angle (-32.943, 45.373, -78.416) (-32.934, 45.383, -78.405) ( 0.03, 0.02, 0.01) +185: torsion ( -0.022, -0.007, -0.017) ( -0.021, -0.007, -0.016) ( 0.00, 0.00, 0.00) +185: oop ( 10.599, -14.997, 25.967) ( 5.714, -8.085, 13.995) (46.09, 46.09, 46.10) +185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-197.774, -4.633, 7.852) (-197.736, -7.194, 12.372) ( 0.02, 55.28, 57.56) +185: bond (-220.390, -0.005, 0.000) (-220.363, 0.015, 0.020) ( 0.01, 0.01, 0.00) +185: angle ( -0.050, -17.052, 29.460) ( -0.039, -17.041, 29.469) ( 0.05, 0.06, 0.03) +185: torsion ( 0.000, 0.010, -0.003) ( 0.000, 0.009, -0.004) ( 0.00, 0.00, 0.00) +185: oop ( 0.000, 5.624, -9.738) ( 0.000, 3.032, -5.248) ( 0.00, 46.09, 46.11) +185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 35.790, 182.731, 7.817) ( 38.267, 181.903, 12.337) ( 6.92, 0.45, 57.83) +185: bond ( 73.413, 207.701, -0.104) ( 73.434, 207.728, -0.084) ( 0.03, 0.01, 0.21) +185: angle ( 16.533, -6.005, 29.483) ( 16.544, -5.994, 29.492) ( 0.07, 0.18, 0.03) +185: torsion ( 0.009, -0.004, 0.023) ( 0.010, -0.003, 0.023) ( 0.00, 0.00, 0.00) +185: oop ( -5.302, 1.878, -9.738) ( -2.858, 1.012, -5.248) (46.09, 46.09, 46.11) +185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 34.911, -98.106, -154.854) ( 37.386, -101.529, -151.827) ( 7.09, 3.49, 1.95) +185: bond ( 73.430, -103.943, -180.098) ( 73.451, -103.921, -180.073) ( 0.03, 0.02, 0.01) +185: angle ( 16.165, -22.410, 19.547) ( 16.176, -22.400, 19.557) ( 0.07, 0.05, 0.05) +185: torsion ( -0.002, 0.009, -0.006) ( -0.001, 0.009, -0.006) ( 0.00, 0.00, 0.00) +185: oop ( -5.297, 7.495, -6.490) ( -2.855, 4.040, -3.498) (46.10, 46.10, 46.10) +185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( 31.635, 91.501, 0.054) ( 31.641, 91.514, 0.056) ( 0.02, 0.01, 0.01) +185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) +185: angle ( -0.323, -0.114, -0.029) ( -0.320, -0.113, -0.027) ( 0.10, 0.00, 0.01) +185: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-28.211, -39.950, 69.376) (-28.206, -39.946, 69.386) ( 0.02, 0.01, 0.01) +185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) +185: angle ( 0.129, 0.063, 0.091) ( 0.132, 0.065, 0.091) ( 0.04, 0.01, 0.01) +185: torsion ( -0.000, 0.004, 0.002) ( 0.000, 0.004, 0.002) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 32.891, -45.899, -79.600) ( 32.897, -45.895, -79.590) ( 0.02, 0.01, 0.01) +185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) +185: angle ( 0.224, 0.070, -0.135) ( 0.227, 0.072, -0.134) ( 0.07, 0.01, 0.01) +185: torsion ( -0.000, -0.006, 0.004) ( 0.000, -0.006, 0.004) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( 81.326, -9.585, -5.836) ( 81.340, -9.581, -5.834) ( 0.02, 0.04, 0.04) +185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) +185: angle ( -0.000, 0.398, -0.043) ( 0.000, 0.401, -0.041) ( 0.00, 0.13, 0.01) +185: torsion ( -0.000, -0.000, -0.002) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-38.408, 31.439, 64.243) (-38.403, 31.445, 64.253) ( 0.01, 0.02, 0.02) +185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) +185: angle ( 0.071, -0.115, 0.094) ( 0.073, -0.112, 0.095) ( 0.01, 0.03, 0.01) +185: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-37.054, 19.007, -66.658) (-37.049, 19.013, -66.648) ( 0.01, 0.03, 0.02) +185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) +185: angle ( 0.061, -0.204, -0.143) ( 0.063, -0.202, -0.142) ( 0.01, 0.05, 0.01) +185: torsion ( 0.007, -0.002, -0.004) ( 0.007, -0.002, -0.004) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 81.329, 9.798, 5.419) ( 81.343, 9.801, 5.423) ( 0.02, 0.03, 0.06) +185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) +185: angle ( -0.000, -0.204, -0.290) ( -0.000, -0.202, -0.287) ( 0.00, 0.04, 0.09) +185: torsion ( -0.000, 0.008, -0.005) ( -0.000, 0.008, -0.005) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02) +185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) +185: angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01) +185: torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-38.542, -71.364, 5.090) (-38.538, -71.351, 5.094) ( 0.01, 0.02, 0.07) +185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) +185: angle ( 0.029, -0.011, 0.258) ( 0.031, -0.011, 0.261) ( 0.01, 0.00, 0.08) +185: torsion ( 0.014, -0.005, 0.009) ( 0.014, -0.005, 0.009) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 10 # gradients +185: ok 11 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-459.477, 649.250, -1124.640) (-425.030, 600.544, -1040.261) ( 7.50, 7.50, 7.50) +185: bond (-267.083, 377.923, -654.760) (-267.073, 377.932, -654.759) ( 0.00, 0.00, 0.00) +185: angle (-117.641, 165.638, -286.837) (-117.636, 165.643, -286.831) ( 0.00, 0.00, 0.00) +185: torsion ( -0.050, -0.016, -0.038) ( -0.049, -0.016, -0.038) ( 0.00, 0.00, 0.00) +185: oop (-74.704, 105.704, -183.005) (-40.272, 56.984, -98.633) (46.09, 46.09, 46.10) +185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (909.379, -95.010, 164.381) (909.405, -76.714, 132.762) ( 0.00, 19.26, 19.24) +185: bond (886.759, -0.001, 0.004) (886.777, 0.015, 0.020) ( 0.00, 0.00, 0.01) +185: angle ( -0.046, -62.174, 107.620) ( -0.038, -62.166, 107.627) ( 0.04, 0.01, 0.01) +185: torsion ( 0.000, 0.022, -0.008) ( 0.000, 0.022, -0.009) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -39.647, 68.632) ( 0.000, -21.376, 36.989) ( 0.00, 46.09, 46.11) +185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-248.852, -890.906, 164.380) (-266.049, -884.780, 132.762) ( 6.91, 0.69, 19.24) +185: bond (-296.159, -835.902, -0.100) (-296.142, -835.885, -0.084) ( 0.01, 0.00, 0.16) +185: angle ( 58.775, -20.921, 107.642) ( 58.783, -20.913, 107.649) ( 0.01, 0.04, 0.01) +185: torsion ( 0.022, -0.008, 0.053) ( 0.023, -0.008, 0.053) ( 0.00, 0.00, 0.00) +185: oop ( 37.373, -13.235, 68.633) ( 20.150, -7.136, 36.989) (46.09, 46.09, 46.11) +185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-249.014, 303.413, 853.488) (-266.195, 327.787, 832.430) ( 6.90, 8.03, 2.47) +185: bond (-295.509, 418.119, 723.951) (-295.493, 418.136, 723.968) ( 0.01, 0.00, 0.00) +185: angle ( 58.556, -82.647, 71.621) ( 58.564, -82.640, 71.629) ( 0.01, 0.01, 0.01) +185: torsion ( -0.004, 0.020, -0.014) ( -0.003, 0.021, -0.013) ( 0.00, 0.00, 0.00) +185: oop ( 37.330, -52.822, 45.737) ( 20.122, -28.473, 24.654) (46.10, 46.10, 46.10) +185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) +185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) +185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) +185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-28.241, -39.940, 69.370) (-28.237, -39.935, 69.380) ( 0.01, 0.01, 0.01) +185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) +185: angle ( 0.099, 0.069, 0.081) ( 0.101, 0.070, 0.082) ( 0.02, 0.01, 0.01) +185: torsion ( -0.000, 0.009, 0.005) ( 0.000, 0.009, 0.005) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 32.824, -45.896, -79.574) ( 32.829, -45.891, -79.564) ( 0.02, 0.01, 0.01) +185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) +185: angle ( 0.157, 0.082, -0.114) ( 0.159, 0.084, -0.113) ( 0.03, 0.01, 0.01) +185: torsion ( -0.000, -0.015, 0.009) ( 0.000, -0.015, 0.009) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( 81.326, -9.696, -5.838) ( 81.340, -9.693, -5.836) ( 0.02, 0.03, 0.05) +185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) +185: angle ( -0.000, 0.286, -0.043) ( 0.000, 0.289, -0.041) ( 0.00, 0.07, 0.01) +185: torsion ( -0.000, -0.000, -0.004) ( 0.000, 0.000, -0.003) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-38.399, 31.454, 64.238) (-38.395, 31.459, 64.249) ( 0.01, 0.02, 0.02) +185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) +185: angle ( 0.079, -0.100, 0.089) ( 0.081, -0.098, 0.090) ( 0.01, 0.02, 0.01) +185: torsion ( 0.000, -0.000, 0.000) ( 0.001, -0.000, 0.000) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-37.018, 19.050, -66.648) (-37.014, 19.056, -66.638) ( 0.01, 0.03, 0.02) +185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) +185: angle ( 0.088, -0.157, -0.127) ( 0.090, -0.155, -0.126) ( 0.02, 0.03, 0.01) +185: torsion ( 0.016, -0.006, -0.010) ( 0.016, -0.006, -0.010) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 81.329, 9.860, 5.501) ( 81.343, 9.863, 5.504) ( 0.02, 0.03, 0.05) +185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) +185: angle ( -0.000, -0.153, -0.202) ( -0.000, -0.151, -0.199) ( 0.00, 0.03, 0.05) +185: torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02) +185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) +185: angle ( 0.058, 0.135, 0.054) ( 0.059, 0.137, 0.055) ( 0.01, 0.02, 0.00) +185: torsion ( -0.020, -0.014, 0.000) ( -0.020, -0.014, 0.000) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-38.494, -71.381, 5.049) (-38.490, -71.368, 5.051) ( 0.01, 0.02, 0.05) +185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) +185: angle ( 0.058, -0.021, 0.205) ( 0.060, -0.021, 0.207) ( 0.01, 0.00, 0.05) +185: torsion ( 0.033, -0.012, 0.020) ( 0.033, -0.012, 0.020) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 12 # gradients +185: ok 13 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-23.613, -2.210, 2.937) (-23.569, -2.180, 2.984) ( 0.18, 1.36, 1.58) +185: bond ( 37.054, -12.937, -8.013) ( 37.079, -12.911, -8.009) ( 0.07, 0.20, 0.05) +185: angle ( 8.962, 10.378, 2.516) ( 8.976, 10.387, 2.517) ( 0.16, 0.08, 0.05) +185: torsion ( 0.413, -0.973, 2.161) ( 0.413, -0.970, 2.180) ( 0.01, 0.23, 0.87) +185: oop ( -0.012, 0.041, -0.132) ( -0.010, 0.035, -0.109) ( 0.00, 0.03, 0.30) +185: vdw (-70.030, 1.280, 6.405) (-70.028, 1.279, 6.405) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 ( 5.393, 18.793, 11.158) ( 5.423, 18.875, 11.055) ( 0.56, 0.44, 0.92) +185: bond ( 33.675, -25.493, -10.735) ( 33.703, -25.470, -10.732) ( 0.08, 0.09, 0.03) +185: angle ( 5.674, -17.005, -6.268) ( 5.685, -16.993, -6.267) ( 0.19, 0.07, 0.03) +185: torsion ( -0.145, -0.448, 2.063) ( -0.145, -0.446, 2.082) ( 0.00, 0.09, 0.93) +185: oop ( 0.056, -0.262, 0.769) ( 0.047, -0.218, 0.643) ( 0.05, 1.13, 9.71) +185: vdw (-33.868, 62.001, 25.328) (-33.867, 62.002, 25.328) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 1.940, 56.571, 23.255) ( 1.997, 56.545, 23.470) ( 2.94, 0.05, 0.92) +185: bond (-19.349, -52.993, -17.882) (-19.321, -52.969, -17.878) ( 0.14, 0.04, 0.02) +185: angle ( 19.610, 45.310, 15.043) ( 19.622, 45.322, 15.044) ( 0.06, 0.03, 0.01) +185: torsion ( 0.402, -8.286, 20.372) ( 0.402, -8.283, 20.392) ( 0.01, 0.03, 0.10) +185: oop ( -0.091, 0.393, -1.144) ( -0.076, 0.328, -0.954) ( 0.14, 2.57, 16.66) +185: vdw ( 1.369, 72.147, 6.866) ( 1.370, 72.148, 6.866) ( 0.11, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-27.138, -3.592, -19.127) (-27.058, -4.344, -18.348) ( 0.30, 20.92, 4.08) +185: bond (-50.594, 14.579, 8.252) (-50.560, 14.605, 8.256) ( 0.07, 0.18, 0.05) +185: angle (-30.588, -25.587, 20.635) (-30.571, -25.572, 20.639) ( 0.06, 0.06, 0.02) +185: torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08) +185: oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52) +185: vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00) +186: # Testing molecular formal charges... +186: ok 1 +186: 1..1 +188: # Testing molecular formulas... +188: ok 1 # molecular formula +188: ok 2 # molecular weight +188: ok 3 # molecular exact mass +188: ok 4 # molecular hydrogen-added formula +188: ok 5 # molecule + hydrogens weight +188: ok 6 # molecular exact mass after hydrogen addition +188: ok 7 # molecular formula +188: ok 8 # molecular weight +188: ok 9 # molecular exact mass +188: ok 10 # molecular hydrogen-added formula +188: ok 11 # molecule + hydrogens weight +188: ok 12 # molecular exact mass after hydrogen addition +188: ok 13 # molecular formula +188: ok 14 # molecular weight +188: ok 15 # molecular exact mass +188: ok 16 # molecular hydrogen-added formula +188: ok 17 # molecule + hydrogens weight +188: ok 18 # molecular exact mass after hydrogen addition +188: ok 19 # molecular formula +188: ok 20 # molecular weight +188: ok 21 # molecular exact mass +188: ok 22 # molecular hydrogen-added formula +188: ok 23 # molecule + hydrogens weight +188: ok 24 # molecular exact mass after hydrogen addition +188: ok 25 # molecular formula +188: ok 26 # molecular weight +188: ok 27 # molecular exact mass +188: ok 28 # molecular hydrogen-added formula +188: ok 29 # molecule + hydrogens weight +188: ok 30 # molecular exact mass after hydrogen addition +188: ok 31 # molecular formula +188: ok 32 # molecular weight +188: ok 33 # molecular exact mass +188: ok 34 # molecular hydrogen-added formula +188: ok 35 # molecule + hydrogens weight +188: ok 36 # molecular exact mass after hydrogen addition +188: ok 37 # molecular formula +188: ok 38 # molecular weight +188: ok 39 # molecular exact mass +188: ok 40 # molecular hydrogen-added formula +188: ok 41 # molecule + hydrogens weight +188: ok 42 # molecular exact mass after hydrogen addition +188: ok 43 # molecular formula +188: ok 44 # molecular weight +188: ok 45 # molecular exact mass +188: ok 46 # molecular hydrogen-added formula +188: ok 47 # molecule + hydrogens weight +188: ok 48 # molecular exact mass after hydrogen addition +188: ok 49 # molecular formula +188: ok 50 # molecular weight +188: ok 51 # molecular exact mass +188: ok 52 # molecular hydrogen-added formula +188: ok 53 # molecule + hydrogens weight +188: ok 54 # molecular exact mass after hydrogen addition +188: ok 55 # molecular formula +188: ok 56 # molecular weight +188: ok 57 # molecular exact mass +188: ok 58 # molecular hydrogen-added formula +188: ok 59 # molecule + hydrogens weight +188: ok 60 # molecular exact mass after hydrogen addition +188: ok 61 # molecular formula +188: ok 62 # molecular weight +188: ok 63 # molecular exact mass +188: ok 64 # molecular hydrogen-added formula +188: ok 65 # molecule + hydrogens weight +188: ok 66 # molecular exact mass after hydrogen addition +188: ok 67 # molecular formula +188: ok 68 # molecular weight +188: ok 69 # molecular exact mass +188: ok 70 # molecular hydrogen-added formula +188: ok 71 # molecule + hydrogens weight +188: ok 72 # molecular exact mass after hydrogen addition +188: ok 73 # molecular formula +188: ok 74 # molecular weight +188: ok 75 # molecular exact mass +188: ok 76 # molecular hydrogen-added formula +188: ok 77 # molecule + hydrogens weight +188: ok 78 # molecular exact mass after hydrogen addition +188: ok 79 # molecular formula +188: ok 80 # molecular weight +188: ok 81 # molecular exact mass +188: ok 82 # molecular hydrogen-added formula +188: ok 83 # molecule + hydrogens weight +188: ok 84 # molecular exact mass after hydrogen addition +188: ok 85 # molecular formula +188: ok 86 # molecular weight +188: ok 87 # molecular exact mass +188: ok 88 # molecular hydrogen-added formula +188: ok 89 # molecule + hydrogens weight +188: ok 90 # molecular exact mass after hydrogen addition +188: ok 91 # molecular formula +188: ok 92 # molecular weight +188: ok 93 # molecular exact mass +188: ok 94 # molecular hydrogen-added formula +188: ok 95 # molecule + hydrogens weight +188: ok 96 # molecular exact mass after hydrogen addition +188: ok 97 # molecular formula +188: ok 98 # molecular weight +188: ok 99 # molecular exact mass +188: ok 100 # molecular hydrogen-added formula +188: ok 101 # molecule + hydrogens weight +188: ok 102 # molecular exact mass after hydrogen addition +188: ok 103 # molecular formula +188: ok 104 # molecular weight +188: ok 105 # molecular exact mass +188: ok 106 # molecular hydrogen-added formula +188: ok 107 # molecule + hydrogens weight +188: ok 108 # molecular exact mass after hydrogen addition +188: ok 109 # molecular formula +188: ok 110 # molecular weight +188: ok 111 # molecular exact mass +188: ok 112 # molecular hydrogen-added formula +188: ok 113 # molecule + hydrogens weight +188: ok 114 # molecular exact mass after hydrogen addition +188: ok 115 # molecular formula +188: ok 116 # molecular weight +188: ok 117 # molecular exact mass +188: ok 118 # molecular hydrogen-added formula +188: ok 119 # molecule + hydrogens weight +188: ok 120 # molecular exact mass after hydrogen addition +188: ok 121 # molecular formula +188: ok 122 # molecular weight +188: ok 123 # molecular exact mass +188: ok 124 # molecular hydrogen-added formula +188: ok 125 # molecule + hydrogens weight +188: ok 126 # molecular exact mass after hydrogen addition +188: ok 127 # molecular formula +188: ok 128 # molecular weight +188: ok 129 # molecular exact mass +188: ok 130 # molecular hydrogen-added formula +188: ok 131 # molecule + hydrogens weight +188: ok 132 # molecular exact mass after hydrogen addition +188: ok 133 # molecular formula +188: ok 134 # molecular weight +188: ok 135 # molecular exact mass +188: ok 136 # molecular hydrogen-added formula +188: ok 137 # molecule + hydrogens weight +188: ok 138 # molecular exact mass after hydrogen addition +188: ok 139 # molecular formula +188: ok 140 # molecular weight +188: ok 141 # molecular exact mass +188: ok 142 # molecular hydrogen-added formula +188: ok 143 # molecule + hydrogens weight +188: ok 144 # molecular exact mass after hydrogen addition +188: ok 145 # molecular formula +188: ok 146 # molecular weight +188: ok 147 # 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molecular exact mass +188: ok 1588 # molecular hydrogen-added formula +188: ok 1589 # molecule + hydrogens weight +188: ok 1590 # molecular exact mass after hydrogen addition +188: ok 1591 # molecular formula +188: ok 1592 # molecular weight +188: ok 1593 # molecular exact mass +188: ok 1594 # molecular hydrogen-added formula +188: ok 1595 # molecule + hydrogens weight +188: ok 1596 # molecular exact mass after hydrogen addition +188: ok 1597 # molecular formula +188: ok 1598 # molecular weight +188: ok 1599 # molecular exact mass +188: ok 1600 # molecular hydrogen-added formula +188: ok 1601 # molecule + hydrogens weight +188: ok 1602 # molecular exact mass after hydrogen addition +188: ok 1603 # molecular formula +188: ok 1604 # molecular weight +188: ok 1605 # molecular exact mass +188: ok 1606 # molecular hydrogen-added formula +188: ok 1607 # molecule + hydrogens weight +188: ok 1608 # molecular exact mass after hydrogen addition +188: ok 1609 # molecular formula +188: ok 1610 # molecular weight +188: ok 1611 # molecular exact mass +188: ok 1612 # molecular hydrogen-added formula +188: ok 1613 # molecule + hydrogens weight +188: ok 1614 # molecular exact mass after hydrogen addition +188: ok 1615 # molecular formula +188: ok 1616 # molecular weight +188: ok 1617 # molecular exact mass +188: ok 1618 # molecular hydrogen-added formula +188: ok 1619 # molecule + hydrogens weight +188: ok 1620 # molecular exact mass after hydrogen addition +188: ok 1621 # molecular formula +188: ok 1622 # molecular weight +188: ok 1623 # molecular exact mass +188: ok 1624 # molecular hydrogen-added formula +188: ok 1625 # molecule + hydrogens weight +188: ok 1626 # molecular exact mass after hydrogen addition +188: ok 1627 # molecular formula +188: ok 1628 # molecular weight +188: ok 1629 # molecular exact mass +188: ok 1630 # molecular hydrogen-added formula +188: ok 1631 # molecule + hydrogens weight +188: ok 1632 # molecular exact mass after hydrogen addition +188: 1..1632 +189: # Unit tests for z-matrix conversion +189: 1..2 +189: ok 1 +189: ok 2 +152/229 Test #100: test_shuffle_1 ................... Passed 0.63 sec +153/229 Test #101: test_shuffle_2 ................... Passed 0.62 sec +154/229 Test #108: test_spectrophore_1 .............. Passed 0.57 sec +155/229 Test #152: test_tautomer_25 ................. Passed 0.33 sec +156/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.30 sec +test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. + +157/229 Test #155: test_tautomer_28 ................. Passed 0.30 sec +158/229 Test #165: test_maereader_1 ................. Passed 0.25 sec +159/229 Test #166: test_maereader_2 ................. Passed 0.25 sec +160/229 Test #167: test_aromatest_1 ................. Passed 0.23 sec +161/229 Test #168: test_atom_1 ...................... Passed 0.22 sec +162/229 Test #169: test_atom_2 ...................... Passed 0.21 sec +163/229 Test #170: test_atom_3 ...................... Passed 0.21 sec +164/229 Test #171: test_atom_4 ...................... Passed 0.21 sec +165/229 Test #172: test_bond_1 ...................... Passed 0.20 sec +166/229 Test #176: test_datatest_1 .................. Passed 0.19 sec +167/229 Test #184: test_ffmmff94_6 .................. Passed 0.14 sec +168/229 Test #189: test_internalcoord_1 ............. Passed 0.11 sec +test 191 + Start 191: test_invalidsmiles_1 + +191: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmiles" "1" +191: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +191: Environment variables: +191: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +191: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +191: Test timeout computed to be: 1500 +test 192 + Start 192: test_iterators_1 + +192: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "iterators" "1" +192: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +192: Environment variables: +192: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +192: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +192: Test timeout computed to be: 1500 +test 193 + Start 193: test_logp_psa_1 + +193: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "logp_psa" "1" +193: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +193: Environment variables: +193: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +193: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +193: Test timeout computed to be: 1500 +test 194 + Start 194: test_math_1 + +194: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "1" +194: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +194: Environment variables: +194: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +194: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +194: Test timeout computed to be: 1500 +test 195 + Start 195: test_math_2 + +195: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "2" +195: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +195: Environment variables: +195: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +195: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +195: Test timeout computed to be: 1500 +test 196 + Start 196: test_math_3 + +196: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" +196: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +196: Environment variables: +196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +196: Test timeout computed to be: 1500 +test 197 + Start 197: test_math_4 + +197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" +197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +197: Environment variables: +197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +197: Test timeout computed to be: 1500 +test 198 + Start 198: test_mol_1 + +198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" +198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +198: Environment variables: +198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +198: Test timeout computed to be: 1500 +test 199 + Start 199: test_pdbreadfile_1 + +199: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" +199: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +199: Environment variables: +199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +199: Test timeout computed to be: 1500 +test 200 + Start 200: test_pdbreadfile_2 + +200: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" +200: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +200: Environment variables: +200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +200: Test timeout computed to be: 1500 +test 201 + Start 201: test_pdbreadfile_3 + +201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" +201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +201: Environment variables: +201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +201: Test timeout computed to be: 1500 +test 202 + Start 202: test_pdbreadfile_4 + +202: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" +202: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +202: Environment variables: +202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +202: Test timeout computed to be: 1500 +test 203 + Start 203: test_phmodel_1 + +203: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" +203: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +203: Environment variables: +203: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +203: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +203: Test timeout computed to be: 1500 +test 204 + Start 204: test_residue_1 + +204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" +204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +204: Environment variables: +204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +204: Test timeout computed to be: 1500 +test 205 + Start 205: test_ringtest_1 + +205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" +205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +205: Environment variables: +205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +205: Test timeout computed to be: 1500 +test 206 + Start 206: test_smartstest_1 + +206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" +206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +206: Environment variables: +206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +206: Test timeout computed to be: 1500 +test 207 + Start 207: test_smartsparse_1 + +207: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" +207: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +207: Environment variables: +207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +207: Test timeout computed to be: 1500 +test 208 + Start 208: test_smilesmatch_1 + +208: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" +208: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +208: Environment variables: +208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +208: Test timeout computed to be: 1500 +test 209 + Start 209: test_unitcell_1 + +209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" +209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +209: Environment variables: +209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +209: Test timeout computed to be: 1500 +test 210 + Start 210: test_cmlreadfile_1 + +210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" +210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +210: Environment variables: +210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +210: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1e_nde.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1h_ch1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1m_a3m.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n20_3ag.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n22_7a8.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n23_2bn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n24_bp2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2b_apc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2i_paj.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2j_paf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2v_bdi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n38_u3h.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n46_pfa.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4g_pyz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4p_grg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4q_mgm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5j_tyd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5m_gmn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5r_prm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5x_tei.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n69_peh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n6b_dmz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7i_ly1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7j_idi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n95_fth.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_fti.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_hfp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nax_ih5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nb6_utp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nbe_mlt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nc1_mth.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nco_chr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ncr_w11.sdf +61: 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234 # number of heavy atoms match +173: ok 235 # number of heavy atoms match +173: ok 236 # number of heavy atoms match +173: ok 237 # number of heavy atoms match +173: ok 238 # number of heavy atoms match +173: ok 239 # number of heavy atoms match +173: ok 240 # number of heavy atoms match +173: ok 241 # number of heavy atoms match +173: ok 242 # number of heavy atoms match +173: ok 243 # number of heavy atoms match +173: ok 244 # number of heavy atoms match +173: ok 245 # number of heavy atoms match +173: ok 246 # number of heavy atoms match +173: ok 247 # number of heavy atoms match +173: ok 248 # number of heavy atoms match +173: ok 249 # number of heavy atoms match +173: ok 250 # number of heavy atoms match +173: ok 251 # number of heavy atoms match +173: ok 252 # number of heavy atoms match +173: ok 253 # number of heavy atoms match +173: ok 254 # number of heavy atoms match +173: ok 255 # number of heavy atoms match +173: ok 256 # number of heavy atoms match +173: ok 257 # number of heavy atoms match +173: ok 258 # number of heavy atoms match +173: ok 259 # number of heavy atoms match +173: ok 260 # number of heavy atoms match +173: ok 261 # number of heavy atoms match +173: ok 262 # number of heavy atoms match +173: ok 263 # number of heavy atoms match +173: ok 264 # number of heavy atoms match +173: ok 265 # number of heavy atoms match +173: ok 266 # number of heavy atoms match +173: ok 267 # number of heavy atoms match +173: ok 268 # number of heavy atoms match +173: ok 269 # number of heavy atoms match +173: ok 270 # number of heavy atoms match +173: ok 271 # number of heavy atoms match +173: ok 272 # number of heavy atoms match +173: ok 273 # number of heavy atoms match +173: ok 274 # number of heavy atoms match +173: ok 275 # number of heavy atoms match +173: ok 276 # number of heavy atoms match +173: ok 277 # number of heavy atoms match +173: ok 278 # number of heavy atoms match +173: ok 279 # number of heavy atoms match +173: ok 280 # number of heavy atoms match +173: ok 281 # number of heavy atoms match +173: ok 282 # number of heavy atoms match +173: ok 283 # number of heavy atoms match +173: ok 284 # number of heavy atoms match +173: ok 285 # number of heavy atoms match +173: ok 286 # number of heavy atoms match +173: ok 287 # number of heavy atoms match +173: ok 288 # number of heavy atoms match +173: ok 289 # number of heavy atoms match +173: ok 290 # number of heavy atoms match +173: ok 291 # number of heavy atoms match +173: ok 292 # number of heavy atoms match +173: ok 293 # number of heavy atoms match +173: ok 294 # number of heavy atoms match +173: ok 295 # number of heavy atoms match +173: ok 296 # number of heavy atoms match +173: ok 297 # number of heavy atoms match +173: ok 298 # number of heavy atoms match +173: ok 299 # number of heavy atoms match +173: ok 300 # number of heavy atoms match +173: ok 301 # number of heavy atoms match +173: ok 302 # number of heavy atoms match +173: ok 303 # number of heavy atoms match +173: ok 304 # number of heavy atoms match +173: ok 305 # number of heavy atoms match +173: ok 306 # number of heavy atoms match +173: ok 307 # number of heavy atoms match +173: ok 308 # number of heavy atoms match +173: ok 309 # number of heavy atoms match +173: ok 310 # number of heavy atoms match +173: ok 311 # number of heavy atoms match +173: ok 312 # number of heavy atoms match +173: ok 313 # number of heavy atoms match +173: ok 314 # number of heavy atoms match +173: ok 315 # number of heavy atoms match +173: ok 316 # number of heavy atoms match +173: ok 317 # number of heavy atoms match +173: ok 318 # number of heavy atoms match +173: ok 319 # number of heavy atoms match +173: ok 320 # number of heavy atoms match +173: ok 321 # number of heavy atoms match +173: ok 322 # number of heavy atoms match +173: ok 323 # number of heavy atoms match +173: ok 324 # number of heavy atoms match +173: ok 325 # number of heavy atoms match +173: ok 326 # number of heavy atoms match +173: ok 327 # number of heavy atoms match +173: ok 328 # number of heavy atoms match +173: ok 329 # number of heavy atoms match +173: ok 330 # number of heavy atoms match +173: ok 331 # number of heavy atoms match +173: ok 332 # number of heavy atoms match +173: ok 333 # number of heavy atoms match +173: ok 334 # number of heavy atoms match +173: ok 335 # number of heavy atoms match +173: ok 336 # number of heavy atoms match +173: ok 337 # number of heavy atoms match +173: ok 338 # number of heavy atoms match +173: ok 339 # number of heavy atoms match +173: ok 340 # number of heavy atoms match +173: ok 341 # number of heavy atoms match +173: ok 342 # number of heavy atoms match +173: ok 343 # number of heavy atoms match +173: ok 344 # number of heavy atoms match +173: ok 345 # number of heavy atoms match +173: ok 346 # number of heavy atoms match +173: ok 347 # number of heavy atoms match +173: ok 348 # number of heavy atoms match +173: ok 349 # number of heavy atoms match +173: ok 350 # number of heavy atoms match +173: ok 351 # number of heavy atoms match +173: ok 352 # number of heavy atoms match +173: ok 353 # number of heavy atoms match +173: ok 354 # number of heavy atoms match +173: ok 355 # number of heavy atoms match +173: ok 356 # number of heavy atoms match +173: ok 357 # number of heavy atoms match +173: ok 358 # number of heavy atoms match +173: ok 359 # number of heavy atoms match +173: ok 360 # number of heavy atoms match +173: ok 361 # number of heavy atoms match +173: ok 362 # number of heavy atoms match +173: ok 363 # number of heavy atoms match +173: ok 364 # number of heavy atoms match +173: ok 365 # number of heavy atoms match +173: ok 366 # number of heavy atoms match +173: ok 367 # number of heavy atoms match +173: ok 368 # number of heavy atoms match +173: ok 369 # number of heavy atoms match +173: ok 370 # number of heavy atoms match +173: ok 371 # number of heavy atoms match +173: ok 372 # number of heavy atoms match 173: ok 373 # number of heavy atoms match 173: ok 374 # number of heavy atoms match 173: ok 375 # number of heavy atoms match @@ -22553,105669 +21705,29036 @@ 173: ok 442 # number of heavy atoms match 173: ok 443 # number of heavy atoms match 173: ok 444 # number of heavy atoms match -195: ok 2699 -195: ok 2700 -195: ok 2701 -195: ok 2702 -195: ok 2703 -195: ok 2704 -195: ok 2705 -195: ok 2706 -195: ok 2707 -195: ok 2708 -195: ok 2709 -195: ok 2710 -195: ok 2711 -195: ok 2712 -195: ok 2713 -195: ok 2714 -195: ok 2715 -195: ok 2716 -195: ok 2717 -195: ok 2718 -195: ok 2719 -195: ok 2720 -195: ok 2721 -195: ok 2722 -195: ok 2723 -195: ok 2724 -195: ok 2725 -195: ok 2726 -195: ok 2727 -195: ok 2728 -195: ok 2729 -195: ok 2730 -195: ok 2731 -195: ok 2732 -195: ok 2733 -195: ok 2734 -195: ok 2735 -195: ok 2736 -195: ok 2737 -195: ok 2738 -195: ok 2739 -195: ok 2740 -195: ok 2741 -195: ok 2742 -195: ok 2743 -195: ok 2744 -195: ok 2745 -195: ok 2746 -195: ok 2747 -195: ok 2748 -195: ok 2749 -195: ok 2750 -195: ok 2751 -195: ok 2752 -195: ok 2753 -195: ok 2754 -195: ok 2755 -195: ok 2756 -195: ok 2757 -195: ok 2758 -195: ok 2759 -195: ok 2760 -195: ok 2761 -195: ok 2762 -195: ok 2763 -195: ok 2764 -195: ok 2765 -195: ok 2766 -195: ok 2767 -195: ok 2768 -195: ok 2769 -195: ok 2770 -195: ok 2771 -195: ok 2772 -195: ok 2773 -195: ok 2774 -195: ok 2775 -195: ok 2776 -195: ok 2777 -195: ok 2778 -195: ok 2779 -195: ok 2780 -195: ok 2781 -195: ok 2782 -195: ok 2783 -195: ok 2784 -195: ok 2785 -195: ok 2786 -195: ok 2787 -195: ok 2788 -195: ok 2789 -195: ok 2790 -195: ok 2791 -195: ok 2792 -195: ok 2793 -195: ok 2794 -195: ok 2795 -195: ok 2796 -195: ok 2797 -195: ok 2798 -195: ok 2799 -195: ok 2800 -195: ok 2801 -195: ok 2802 -195: ok 2803 -195: ok 2804 -195: ok 2805 -195: ok 2806 -195: ok 2807 -195: ok 2808 -195: ok 2809 -195: ok 2810 -195: ok 2811 -195: ok 2812 -195: ok 2813 -195: ok 2814 -195: ok 2815 -195: ok 2816 -195: ok 2817 -195: ok 2818 -195: ok 2819 -195: ok 2820 -195: ok 2821 -195: ok 2822 -195: ok 2823 -195: ok 2824 -195: ok 2825 -195: ok 2826 -195: ok 2827 -195: ok 2828 -195: ok 2829 -195: ok 2830 -195: ok 2831 -195: ok 2832 -195: ok 2833 -195: ok 2834 -195: ok 2835 -195: ok 2836 -195: ok 2837 -195: ok 2838 -195: ok 2839 -195: ok 2840 -195: ok 2841 -195: ok 2842 -195: ok 2843 -195: ok 2844 -195: ok 2845 -195: ok 2846 -195: ok 2847 -195: ok 2848 -195: ok 2849 -195: ok 2850 -195: ok 2851 -195: ok 2852 -195: ok 2853 -195: ok 2854 -195: ok 2855 -195: ok 2856 -195: ok 2857 -195: ok 2858 -195: ok 2859 -195: ok 2860 -195: ok 2861 -195: ok 2862 -195: ok 2863 -195: ok 2864 -195: ok 2865 -195: ok 2866 -195: ok 2867 -195: ok 2868 -195: ok 2869 -195: ok 2870 -195: ok 2871 -195: ok 2872 -195: ok 2873 -195: ok 2874 -195: ok 2875 -195: ok 2876 -195: ok 2877 -195: ok 2878 -195: ok 2879 -195: ok 2880 -195: ok 2881 -195: ok 2882 -195: ok 2883 -195: ok 2884 -195: ok 2885 -195: ok 2886 -195: ok 2887 -195: ok 2888 -195: ok 2889 -195: ok 2890 -195: ok 2891 -195: ok 2892 -195: ok 2893 -195: ok 2894 -195: ok 2895 -195: ok 2896 -195: ok 2897 -195: ok 2898 -195: ok 2899 -195: ok 2900 -195: ok 2901 -195: ok 2902 -195: ok 2903 -195: ok 2904 -195: ok 2905 -195: ok 2906 -195: ok 2907 -195: ok 2908 -195: ok 2909 -195: ok 2910 -195: ok 2911 -195: ok 2912 -195: ok 2913 -195: ok 2914 -195: ok 2915 -195: ok 2916 -195: ok 2917 -195: ok 2918 -195: ok 2919 -195: ok 2920 -195: ok 2921 -195: ok 2922 -195: ok 2923 -195: ok 2924 -195: ok 2925 -195: ok 2926 -195: ok 2927 -195: ok 2928 -195: ok 2929 -195: ok 2930 -195: ok 2931 -195: ok 2932 -195: ok 2933 -195: ok 2934 -195: ok 2935 -195: ok 2936 -195: ok 2937 -195: ok 2938 -195: ok 2939 -195: ok 2940 -195: ok 2941 -195: ok 2942 -195: ok 2943 -195: ok 2944 -195: ok 2945 -195: ok 2946 -195: ok 2947 -195: ok 2948 -195: ok 2949 -195: ok 2950 -195: ok 2951 -195: ok 2952 -195: ok 2953 -195: ok 2954 -195: ok 2955 -195: ok 2956 -195: ok 2957 -195: ok 2958 -195: ok 2959 -195: ok 2960 -195: ok 2961 -195: ok 2962 -195: ok 2963 -195: ok 2964 -195: ok 2965 -195: ok 2966 -195: ok 2967 -195: ok 2968 -195: ok 2969 -195: ok 2970 -195: ok 2971 -195: ok 2972 -195: ok 2973 -195: ok 2974 -195: ok 2975 -195: ok 2976 -195: ok 2977 -195: ok 2978 -195: ok 2979 -195: ok 2980 -195: ok 2981 -195: ok 2982 -195: ok 2983 -195: ok 2984 -195: ok 2985 -195: ok 2986 -195: ok 2987 -195: ok 2988 -195: ok 2989 -195: ok 2990 -195: ok 2991 -195: ok 2992 -195: ok 2993 -195: ok 2994 -195: ok 2995 -195: ok 2996 -195: ok 2997 -195: ok 2998 -195: ok 2999 -195: ok 3000 -195: ok 3001 -195: ok 3002 -195: ok 3003 -195: ok 3004 -195: ok 3005 -195: ok 3006 -195: ok 3007 -195: ok 3008 -195: ok 3009 -195: ok 3010 -195: ok 3011 -195: ok 3012 -195: ok 3013 -195: ok 3014 -195: ok 3015 -195: ok 3016 -195: ok 3017 -195: ok 3018 -195: ok 3019 -195: ok 3020 -195: ok 3021 -195: ok 3022 -195: ok 3023 -195: ok 3024 -195: ok 3025 -195: ok 3026 -195: ok 3027 -195: ok 3028 -195: ok 3029 -195: ok 3030 -195: ok 3031 -195: ok 3032 -195: ok 3033 -195: ok 3034 -195: ok 3035 -195: ok 3036 -195: ok 3037 -195: ok 3038 -195: ok 3039 -195: ok 3040 -195: ok 3041 -195: ok 3042 -195: ok 3043 -195: ok 3044 -195: ok 3045 -195: ok 3046 -195: ok 3047 -195: ok 3048 -195: ok 3049 -195: ok 3050 -195: ok 3051 -195: ok 3052 -195: ok 3053 -195: ok 3054 -195: ok 3055 -195: ok 3056 -195: ok 3057 -195: ok 3058 -195: ok 3059 -195: ok 3060 -195: ok 3061 -195: ok 3062 -195: ok 3063 -195: ok 3064 -195: ok 3065 -195: ok 3066 -195: ok 3067 -195: ok 3068 -195: ok 3069 -195: ok 3070 -195: ok 3071 -195: ok 3072 -195: ok 3073 -195: ok 3074 -195: ok 3075 -195: ok 3076 -195: ok 3077 -195: ok 3078 -195: ok 3079 -195: ok 3080 -195: ok 3081 -195: ok 3082 -195: ok 3083 -195: ok 3084 -195: ok 3085 -195: ok 3086 -195: ok 3087 -195: ok 3088 -195: ok 3089 -195: ok 3090 -195: ok 3091 -195: ok 3092 -195: ok 3093 -195: ok 3094 -195: ok 3095 -195: ok 3096 -195: ok 3097 -195: ok 3098 -195: ok 3099 -195: ok 3100 -195: ok 3101 -195: ok 3102 -195: ok 3103 -195: ok 3104 -195: ok 3105 -195: ok 3106 -195: ok 3107 -195: ok 3108 -195: ok 3109 -195: ok 3110 -195: ok 3111 -195: ok 3112 -195: ok 3113 -195: ok 3114 -195: ok 3115 -195: ok 3116 -195: ok 3117 -195: ok 3118 -195: ok 3119 -195: ok 3120 -195: ok 3121 -195: ok 3122 -195: ok 3123 -195: ok 3124 -195: ok 3125 -195: ok 3126 -195: ok 3127 -195: ok 3128 -195: ok 3129 -195: ok 3130 -195: ok 3131 -195: ok 3132 -195: ok 3133 -195: ok 3134 -195: ok 3135 -195: ok 3136 -195: ok 3137 -195: ok 3138 -195: ok 3139 -195: ok 3140 -195: ok 3141 -195: ok 3142 -195: ok 3143 -195: ok 3144 -195: ok 3145 -195: ok 3146 -195: ok 3147 -195: ok 3148 -195: ok 3149 -195: ok 3150 -195: ok 3151 -195: ok 3152 -195: ok 3153 -195: ok 3154 -195: ok 3155 -195: ok 3156 -195: ok 3157 -195: ok 3158 -195: ok 3159 -195: ok 3160 -195: ok 3161 -195: ok 3162 -195: ok 3163 -195: ok 3164 -195: ok 3165 -195: ok 3166 -195: ok 3167 -195: ok 3168 -195: ok 3169 -195: ok 3170 -195: ok 3171 -195: ok 3172 -195: ok 3173 -195: ok 3174 -195: ok 3175 -195: ok 3176 -195: ok 3177 -195: ok 3178 -195: ok 3179 -195: ok 3180 -195: ok 3181 -195: ok 3182 -195: ok 3183 -195: ok 3184 -195: ok 3185 -195: ok 3186 -195: ok 3187 -195: ok 3188 -195: ok 3189 -195: ok 3190 -195: ok 3191 -195: ok 3192 -195: ok 3193 -195: ok 3194 -195: ok 3195 -195: ok 3196 -195: ok 3197 -195: ok 3198 -195: ok 3199 -195: ok 3200 -195: ok 3201 -195: ok 3202 -195: ok 3203 -195: ok 3204 -195: ok 3205 -195: ok 3206 -195: ok 3207 -195: ok 3208 -195: ok 3209 -195: ok 3210 -195: ok 3211 -195: ok 3212 -195: ok 3213 -195: ok 3214 -195: ok 3215 -195: ok 3216 -195: ok 3217 -195: ok 3218 -195: ok 3219 -195: ok 3220 -195: ok 3221 -195: ok 3222 -195: ok 3223 -195: ok 3224 -195: ok 3225 -195: ok 3226 -195: ok 3227 -195: ok 3228 -195: ok 3229 -195: ok 3230 -195: ok 3231 -195: ok 3232 -195: ok 3233 -195: ok 3234 -195: ok 3235 -195: ok 3236 -195: ok 3237 -195: ok 3238 -195: ok 3239 -195: ok 3240 -195: ok 3241 -195: ok 3242 -195: ok 3243 -195: ok 3244 -195: ok 3245 -195: ok 3246 -195: ok 3247 -195: ok 3248 -195: ok 3249 -195: ok 3250 -195: ok 3251 -195: ok 3252 -195: ok 3253 -195: ok 3254 -195: ok 3255 -195: ok 3256 -195: ok 3257 -195: ok 3258 -195: ok 3259 -195: ok 3260 -195: ok 3261 -195: ok 3262 -195: ok 3263 -195: ok 3264 -195: ok 3265 -195: ok 3266 -195: ok 3267 -195: ok 3268 -195: ok 3269 -195: ok 3270 -195: ok 3271 -195: ok 3272 -195: ok 3273 -195: ok 3274 -195: ok 3275 -195: ok 3276 -195: ok 3277 -195: ok 3278 -195: ok 3279 -195: ok 3280 -195: ok 3281 -195: ok 3282 -195: ok 3283 -195: ok 3284 -195: ok 3285 -195: ok 3286 -195: ok 3287 -195: ok 3288 -195: ok 3289 -195: ok 3290 -195: ok 3291 -195: ok 3292 -195: ok 3293 -195: ok 3294 -195: ok 3295 -195: ok 3296 -195: ok 3297 -195: ok 3298 -195: ok 3299 -195: ok 3300 -195: ok 3301 -195: ok 3302 -195: ok 3303 -195: ok 3304 -195: ok 3305 -195: ok 3306 -195: ok 3307 -195: ok 3308 -195: ok 3309 -195: ok 3310 -195: ok 3311 -195: ok 3312 -195: ok 3313 -195: ok 3314 -195: ok 3315 -195: ok 3316 -195: ok 3317 -195: ok 3318 -195: ok 3319 -195: ok 3320 -195: ok 3321 -195: ok 3322 -195: ok 3323 -195: ok 3324 -195: ok 3325 -195: ok 3326 -195: ok 3327 -195: ok 3328 -195: ok 3329 -195: ok 3330 -195: ok 3331 -195: ok 3332 -195: ok 3333 -195: ok 3334 -195: ok 3335 -195: ok 3336 -195: ok 3337 -195: ok 3338 -195: ok 3339 -195: ok 3340 -195: ok 3341 -195: ok 3342 -195: ok 3343 -195: ok 3344 -195: ok 3345 -195: ok 3346 -195: ok 3347 -195: ok 3348 -195: ok 3349 -195: ok 3350 -195: ok 3351 -195: ok 3352 -195: ok 3353 -195: ok 3354 -195: ok 3355 -195: ok 3356 -195: ok 3357 -195: ok 3358 -195: ok 3359 -195: ok 3360 -195: ok 3361 -195: ok 3362 -195: ok 3363 -195: ok 3364 -195: ok 3365 -195: ok 3366 -195: ok 3367 -195: ok 3368 -195: ok 3369 -195: ok 3370 -195: ok 3371 -195: ok 3372 -195: ok 3373 -195: ok 3374 -195: ok 3375 -195: ok 3376 -195: ok 3377 -195: ok 3378 -195: ok 3379 -195: ok 3380 -195: ok 3381 -195: ok 3382 -195: ok 3383 -195: ok 3384 -195: ok 3385 -195: ok 3386 -195: ok 3387 -195: ok 3388 -195: ok 3389 -195: ok 3390 -195: ok 3391 -195: ok 3392 -195: ok 3393 -195: ok 3394 -195: ok 3395 -195: ok 3396 -195: ok 3397 -195: ok 3398 -195: ok 3399 -195: ok 3400 -195: ok 3401 -195: ok 3402 -195: ok 3403 -195: ok 3404 -195: ok 3405 -195: ok 3406 -195: ok 3407 -195: ok 3408 -195: ok 3409 -195: ok 3410 -195: ok 3411 -195: ok 3412 -195: ok 3413 -195: ok 3414 -195: ok 3415 -195: ok 3416 -195: ok 3417 -195: ok 3418 -195: ok 3419 -195: ok 3420 -195: ok 3421 -195: ok 3422 -195: ok 3423 -195: ok 3424 -195: ok 3425 -195: ok 3426 -195: ok 3427 -195: ok 3428 -195: ok 3429 -195: ok 3430 -195: ok 3431 -195: ok 3432 -195: ok 3433 -195: ok 3434 -195: ok 3435 -195: ok 3436 -195: ok 3437 -195: ok 3438 -195: ok 3439 -195: ok 3440 -195: ok 3441 -195: ok 3442 -195: ok 3443 -195: ok 3444 -195: ok 3445 -195: ok 3446 -195: ok 3447 -195: ok 3448 -195: ok 3449 -195: ok 3450 -195: ok 3451 -195: ok 3452 -195: ok 3453 -195: ok 3454 -195: ok 3455 -195: ok 3456 -195: ok 3457 -195: ok 3458 -195: ok 3459 -195: ok 3460 -195: ok 3461 -195: ok 3462 -195: ok 3463 -195: ok 3464 -195: ok 3465 -195: ok 3466 -195: ok 3467 -195: ok 3468 -195: ok 3469 -195: ok 3470 -195: ok 3471 -195: ok 3472 -195: ok 3473 -195: ok 3474 -195: ok 3475 -195: ok 3476 -195: ok 3477 -195: ok 3478 -195: ok 3479 -195: ok 3480 -195: ok 3481 -195: ok 3482 -195: ok 3483 -195: ok 3484 -195: ok 3485 -195: ok 3486 -195: ok 3487 -195: ok 3488 -195: ok 3489 -195: ok 3490 -195: ok 3491 -195: ok 3492 -195: ok 3493 -195: ok 3494 -195: ok 3495 -195: ok 3496 -195: ok 3497 -195: ok 3498 -195: ok 3499 -195: ok 3500 -195: ok 3501 -195: ok 3502 -195: ok 3503 -195: ok 3504 -195: ok 3505 -195: ok 3506 -195: ok 3507 -195: ok 3508 -195: ok 3509 -195: ok 3510 -195: ok 3511 -195: ok 3512 -195: ok 3513 -195: ok 3514 -195: ok 3515 -195: ok 3516 -195: ok 3517 -195: ok 3518 -195: ok 3519 -195: ok 3520 -195: ok 3521 -195: ok 3522 -195: ok 3523 -195: ok 3524 -195: ok 3525 -195: ok 3526 -195: ok 3527 -195: ok 3528 -195: ok 3529 -195: ok 3530 -195: ok 3531 -195: ok 3532 -195: ok 3533 -195: ok 3534 -195: ok 3535 -195: ok 3536 -195: ok 3537 -195: ok 3538 -195: ok 3539 -195: ok 3540 -195: ok 3541 -195: ok 3542 -195: ok 3543 -195: ok 3544 -195: ok 3545 -195: ok 3546 -195: ok 3547 -195: ok 3548 -195: ok 3549 -195: ok 3550 -195: ok 3551 -195: ok 3552 -195: ok 3553 -195: ok 3554 -195: ok 3555 -195: ok 3556 -195: ok 3557 -195: ok 3558 -195: ok 3559 -195: ok 3560 -195: ok 3561 -195: ok 3562 -195: ok 3563 -195: ok 3564 -195: ok 3565 -195: ok 3566 -195: ok 3567 -195: ok 3568 -195: ok 3569 -195: ok 3570 -195: ok 3571 -195: ok 3572 -195: ok 3573 -195: ok 3574 -195: ok 3575 -195: ok 3576 -195: ok 3577 -195: ok 3578 -195: ok 3579 -195: ok 3580 -195: ok 3581 -195: ok 3582 -195: ok 3583 -195: ok 3584 -195: ok 3585 -195: ok 3586 -195: ok 3587 -195: ok 3588 -195: ok 3589 -195: ok 3590 -195: ok 3591 -195: ok 3592 -195: ok 3593 -195: ok 3594 -195: ok 3595 -195: ok 3596 -195: ok 3597 -195: ok 3598 -195: ok 3599 -195: ok 3600 -195: ok 3601 -195: ok 3602 -195: ok 3603 -195: ok 3604 -195: ok 3605 -195: ok 3606 -195: ok 3607 -195: ok 3608 -195: ok 3609 -195: ok 3610 -195: ok 3611 -195: ok 3612 -195: ok 3613 -195: ok 3614 -195: ok 3615 -195: ok 3616 -195: ok 3617 -195: ok 3618 -195: ok 3619 -195: ok 3620 -195: ok 3621 -195: ok 3622 -195: ok 3623 -195: ok 3624 -195: ok 3625 -195: ok 3626 -195: ok 3627 -195: ok 3628 -195: ok 3629 -195: ok 3630 -195: ok 3631 -195: ok 3632 -195: ok 3633 -195: ok 3634 -195: ok 3635 -195: ok 3636 -195: ok 3637 -195: ok 3638 -195: ok 3639 -195: ok 3640 -195: ok 3641 -195: ok 3642 -195: ok 3643 -195: ok 3644 -195: ok 3645 -195: ok 3646 -195: ok 3647 -195: ok 3648 -195: ok 3649 -195: ok 3650 -195: ok 3651 -195: ok 3652 -195: ok 3653 -195: ok 3654 -195: ok 3655 -195: ok 3656 -195: ok 3657 -195: ok 3658 -195: ok 3659 -195: ok 3660 -195: ok 3661 -195: ok 3662 -195: ok 3663 -195: ok 3664 -195: ok 3665 -195: ok 3666 -195: ok 3667 -195: ok 3668 -195: ok 3669 -195: ok 3670 -195: ok 3671 -195: ok 3672 -195: ok 3673 -195: ok 3674 -195: ok 3675 -195: ok 3676 -195: ok 3677 -195: ok 3678 -195: ok 3679 -195: ok 3680 -195: ok 3681 -195: ok 3682 -195: ok 3683 -195: ok 3684 -195: ok 3685 -195: ok 3686 -195: ok 3687 -195: ok 3688 -195: ok 3689 -195: ok 3690 -195: ok 3691 -195: ok 3692 -195: ok 3693 -195: ok 3694 -195: ok 3695 -195: ok 3696 -195: ok 3697 -195: ok 3698 -195: ok 3699 -195: ok 3700 -195: ok 3701 -195: ok 3702 -195: ok 3703 -195: ok 3704 -195: ok 3705 -195: ok 3706 -195: ok 3707 -195: ok 3708 -195: ok 3709 -195: ok 3710 -195: ok 3711 -195: ok 3712 -195: ok 3713 -195: ok 3714 -195: ok 3715 -195: ok 3716 -195: ok 3717 -195: ok 3718 -195: ok 3719 -195: ok 3720 -195: ok 3721 -195: ok 3722 -195: ok 3723 -195: ok 3724 -195: ok 3725 -195: ok 3726 -195: ok 3727 -195: ok 3728 -195: ok 3729 -195: ok 3730 -195: ok 3731 -195: ok 3732 -195: ok 3733 -195: ok 3734 -195: ok 3735 -195: ok 3736 -195: ok 3737 -195: ok 3738 -195: ok 3739 -195: ok 3740 -195: ok 3741 -195: ok 3742 -195: ok 3743 -195: ok 3744 -195: ok 3745 -195: ok 3746 -195: ok 3747 -195: ok 3748 -195: ok 3749 -195: ok 3750 -195: ok 3751 -195: ok 3752 -195: ok 3753 -195: ok 3754 -195: ok 3755 -195: ok 3756 -195: ok 3757 -195: ok 3758 -195: ok 3759 -195: ok 3760 -195: ok 3761 -195: ok 3762 -195: ok 3763 -195: ok 3764 -195: ok 3765 -195: ok 3766 -195: ok 3767 -195: ok 3768 -195: ok 3769 -195: ok 3770 -195: ok 3771 -195: ok 3772 -195: ok 3773 -195: ok 3774 -195: ok 3775 -195: ok 3776 -195: ok 3777 -195: ok 3778 -195: ok 3779 -195: ok 3780 -195: ok 3781 -195: ok 3782 -195: ok 3783 -195: ok 3784 -195: ok 3785 -195: ok 3786 -195: ok 3787 -195: ok 3788 -195: ok 3789 -195: ok 3790 -195: ok 3791 -195: ok 3792 -195: ok 3793 -195: ok 3794 -195: ok 3795 -195: ok 3796 -195: ok 3797 -195: ok 3798 -195: ok 3799 -195: ok 3800 -195: ok 3801 -195: ok 3802 -195: ok 3803 -195: ok 3804 -195: ok 3805 -195: ok 3806 -195: ok 3807 -195: ok 3808 -195: ok 3809 -195: ok 3810 -195: ok 3811 -195: ok 3812 -195: ok 3813 -195: ok 3814 -195: ok 3815 -195: ok 3816 -195: ok 3817 -195: ok 3818 -195: ok 3819 -195: ok 3820 -195: ok 3821 -195: ok 3822 -195: ok 3823 -195: ok 3824 -195: ok 3825 -195: ok 3826 -195: ok 3827 -195: ok 3828 -195: ok 3829 -195: ok 3830 -195: ok 3831 -195: ok 3832 -195: ok 3833 -195: ok 3834 -195: ok 3835 -195: ok 3836 -195: ok 3837 -195: ok 3838 -195: ok 3839 -195: ok 3840 -195: ok 3841 -195: ok 3842 -195: ok 3843 -195: ok 3844 -195: ok 3845 -195: ok 3846 -195: ok 3847 -195: ok 3848 -195: ok 3849 -195: ok 3850 -195: ok 3851 -195: ok 3852 -195: ok 3853 -195: ok 3854 -195: ok 3855 -195: ok 3856 -195: ok 3857 -195: ok 3858 -195: ok 3859 -195: ok 3860 -195: ok 3861 -195: ok 3862 -195: ok 3863 -195: ok 3864 -195: ok 3865 -195: ok 3866 -195: ok 3867 -195: ok 3868 -195: ok 3869 -195: ok 3870 -195: ok 3871 -195: ok 3872 -195: ok 3873 -195: ok 3874 -195: ok 3875 -195: ok 3876 -195: ok 3877 -195: ok 3878 -195: ok 3879 -195: ok 3880 -195: ok 3881 -195: ok 3882 -195: ok 3883 -195: ok 3884 -195: ok 3885 -195: ok 3886 -195: ok 3887 -195: ok 3888 -195: ok 3889 -195: ok 3890 -195: ok 3891 -195: ok 3892 -195: ok 3893 -195: ok 3894 -195: ok 3895 -195: ok 3896 -195: ok 3897 -195: ok 3898 -195: ok 3899 -195: ok 3900 -195: ok 3901 -195: ok 3902 -195: ok 3903 -195: ok 3904 -195: ok 3905 -195: ok 3906 -195: ok 3907 -195: ok 3908 -195: ok 3909 -195: ok 3910 -195: ok 3911 -195: ok 3912 -195: ok 3913 -195: ok 3914 -195: ok 3915 -195: ok 3916 -195: ok 3917 -195: ok 3918 -195: ok 3919 -195: ok 3920 -195: ok 3921 -195: ok 3922 -195: ok 3923 -195: ok 3924 -195: ok 3925 -195: ok 3926 -195: ok 3927 -195: ok 3928 -195: ok 3929 -195: ok 3930 -195: ok 3931 -195: ok 3932 -195: ok 3933 -195: ok 3934 -195: ok 3935 -195: ok 3936 -195: ok 3937 -195: ok 3938 -195: ok 3939 -195: ok 3940 -195: ok 3941 -195: ok 3942 -195: ok 3943 -195: ok 3944 -195: ok 3945 -195: ok 3946 -195: ok 3947 -195: ok 3948 -195: ok 3949 -195: ok 3950 -195: ok 3951 -195: ok 3952 -195: ok 3953 -195: ok 3954 -195: ok 3955 -195: ok 3956 -195: ok 3957 -195: ok 3958 -195: ok 3959 -195: ok 3960 -195: ok 3961 -195: ok 3962 -195: ok 3963 -195: ok 3964 -195: ok 3965 -195: ok 3966 -195: ok 3967 -195: ok 3968 -195: ok 3969 -195: ok 3970 -195: ok 3971 -195: ok 3972 -195: ok 3973 -195: ok 3974 -195: ok 3975 -195: ok 3976 -195: ok 3977 -195: ok 3978 -195: ok 3979 -195: ok 3980 -195: ok 3981 -195: ok 3982 -195: ok 3983 -195: ok 3984 -195: ok 3985 -195: ok 3986 -195: ok 3987 -195: ok 3988 -195: ok 3989 -195: ok 3990 -195: ok 3991 -195: ok 3992 -195: ok 3993 -195: ok 3994 -195: ok 3995 -195: ok 3996 -195: ok 3997 -195: ok 3998 -195: ok 3999 -195: ok 4000 -195: ok 4001 -195: ok 4002 -195: ok 4003 -195: ok 4004 -195: ok 4005 -195: ok 4006 -195: ok 4007 -195: ok 4008 -195: ok 4009 -195: ok 4010 -195: ok 4011 -195: ok 4012 -195: ok 4013 -195: ok 4014 -195: ok 4015 -195: ok 4016 -195: ok 4017 -195: ok 4018 -195: ok 4019 -195: ok 4020 -195: ok 4021 -195: ok 4022 -195: ok 4023 -195: ok 4024 -195: ok 4025 -195: ok 4026 -195: ok 4027 -195: ok 4028 -195: ok 4029 -195: ok 4030 -195: ok 4031 -195: ok 4032 -195: ok 4033 -195: ok 4034 -195: ok 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14674 -195: ok 14675 -195: ok 14676 -195: ok 14677 -195: ok 14678 -195: ok 14679 -195: ok 14680 -195: ok 14681 -195: ok 14682 -195: ok 14683 -195: ok 14684 -195: ok 14685 -195: ok 14686 -195: ok 14687 -195: ok 14688 -195: ok 14689 -195: ok 14690 -195: ok 14691 -195: ok 14692 -195: ok 14693 -195: ok 14694 -195: ok 14695 -195: ok 14696 -195: ok 14697 -195: ok 14698 -195: ok 14699 -195: ok 14700 -195: ok 14701 -195: ok 14702 -195: ok 14703 -195: ok 14704 -195: ok 14705 -195: ok 14706 -195: ok 14707 -195: ok 14708 -195: ok 14709 -195: ok 14710 -195: ok 14711 -195: ok 14712 -195: ok 14713 -195: ok 14714 -195: ok 14715 -195: ok 14716 -195: ok 14717 -195: ok 14718 -195: ok 14719 -195: ok 14720 -195: ok 14721 -195: ok 14722 -195: ok 14723 -195: ok 14724 -195: ok 14725 -195: ok 14726 -195: ok 14727 -195: ok 14728 -195: ok 14729 -195: ok 14730 -195: ok 14731 -195: ok 14732 -195: ok 14733 -195: ok 14734 -195: ok 14735 -195: ok 14736 -195: ok 14737 -195: ok 14738 -195: ok 14739 -195: ok 14740 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15206 -195: ok 15207 -195: ok 15208 -195: ok 15209 -195: ok 15210 -195: ok 15211 -195: ok 15212 -195: ok 15213 -195: ok 15214 -195: ok 15215 -195: ok 15216 -195: ok 15217 -195: ok 15218 -195: ok 15219 -195: ok 15220 -195: ok 15221 -195: ok 15222 -195: ok 15223 -195: ok 15224 -195: ok 15225 -195: ok 15226 -195: ok 15227 -195: ok 15228 -195: ok 15229 -195: ok 15230 -195: ok 15231 -195: ok 15232 -195: ok 15233 -195: ok 15234 -195: ok 15235 -195: ok 15236 -195: ok 15237 -195: ok 15238 -195: ok 15239 -195: ok 15240 -195: ok 15241 -195: ok 15242 -195: ok 15243 -195: ok 15244 -195: ok 15245 -195: ok 15246 -195: ok 15247 -195: ok 15248 -195: ok 15249 -195: ok 15250 -195: ok 15251 -195: ok 15252 -195: ok 15253 -195: ok 15254 -195: ok 15255 -195: ok 15256 -195: ok 15257 -195: ok 15258 -195: ok 15259 -195: ok 15260 -195: ok 15261 -195: ok 15262 -195: ok 15263 -195: ok 15264 -195: ok 15265 -195: ok 15266 -195: ok 15267 -195: ok 15268 -195: ok 15269 -195: ok 15270 -195: ok 15271 -195: ok 15272 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15339 -195: ok 15340 -195: ok 15341 -195: ok 15342 -195: ok 15343 -195: ok 15344 -195: ok 15345 -195: ok 15346 -195: ok 15347 -195: ok 15348 -195: ok 15349 -195: ok 15350 -195: ok 15351 -195: ok 15352 -195: ok 15353 -195: ok 15354 -195: ok 15355 -195: ok 15356 -195: ok 15357 -195: ok 15358 -195: ok 15359 -195: ok 15360 -195: ok 15361 -195: ok 15362 -195: ok 15363 -195: ok 15364 -195: ok 15365 -195: ok 15366 -195: ok 15367 -195: ok 15368 -195: ok 15369 -195: ok 15370 -195: ok 15371 -195: ok 15372 -195: ok 15373 -195: ok 15374 -195: ok 15375 -195: ok 15376 -195: ok 15377 -195: ok 15378 -195: ok 15379 -195: ok 15380 -195: ok 15381 -195: ok 15382 -195: ok 15383 -195: ok 15384 -195: ok 15385 -195: ok 15386 -195: ok 15387 -195: ok 15388 -195: ok 15389 -195: ok 15390 -195: ok 15391 -195: ok 15392 -195: ok 15393 -195: ok 15394 -195: ok 15395 -195: ok 15396 -195: ok 15397 -195: ok 15398 -195: ok 15399 -195: ok 15400 -195: ok 15401 -195: ok 15402 -195: ok 15403 -195: ok 15404 -195: ok 15405 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15472 -195: ok 15473 -195: ok 15474 -195: ok 15475 -195: ok 15476 -195: ok 15477 -195: ok 15478 -195: ok 15479 -195: ok 15480 -195: ok 15481 -195: ok 15482 -195: ok 15483 -195: ok 15484 -195: ok 15485 -195: ok 15486 -195: ok 15487 -195: ok 15488 -195: ok 15489 -195: ok 15490 -195: ok 15491 -195: ok 15492 -195: ok 15493 -195: ok 15494 -195: ok 15495 -195: ok 15496 -195: ok 15497 -195: ok 15498 -195: ok 15499 -195: ok 15500 -195: ok 15501 -195: ok 15502 -195: ok 15503 -195: ok 15504 -195: ok 15505 -195: ok 15506 -195: ok 15507 -195: ok 15508 -195: ok 15509 -195: ok 15510 -195: ok 15511 -195: ok 15512 -195: ok 15513 -195: ok 15514 -195: ok 15515 -195: ok 15516 -195: ok 15517 -195: ok 15518 -195: ok 15519 -195: ok 15520 -195: ok 15521 -195: ok 15522 -195: ok 15523 -195: ok 15524 -195: ok 15525 -195: ok 15526 -195: ok 15527 -195: ok 15528 -195: ok 15529 -195: ok 15530 -195: ok 15531 -195: ok 15532 -195: ok 15533 -195: ok 15534 -195: ok 15535 -195: ok 15536 -195: ok 15537 -195: ok 15538 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15605 -195: ok 15606 -195: ok 15607 -195: ok 15608 -195: ok 15609 -195: ok 15610 -195: ok 15611 -195: ok 15612 -195: ok 15613 -195: ok 15614 -195: ok 15615 -195: ok 15616 -195: ok 15617 -195: ok 15618 -195: ok 15619 -195: ok 15620 -195: ok 15621 -195: ok 15622 -195: ok 15623 -195: ok 15624 -195: ok 15625 -195: ok 15626 -195: ok 15627 -195: ok 15628 -195: ok 15629 -195: ok 15630 -195: ok 15631 -195: ok 15632 -195: ok 15633 -195: ok 15634 -195: ok 15635 -195: ok 15636 -195: ok 15637 -195: ok 15638 -195: ok 15639 -195: ok 15640 -195: ok 15641 -195: ok 15642 -195: ok 15643 -195: ok 15644 -195: ok 15645 -195: ok 15646 -195: ok 15647 -195: ok 15648 -195: ok 15649 -195: ok 15650 -195: ok 15651 -195: ok 15652 -195: ok 15653 -195: ok 15654 -195: ok 15655 -195: ok 15656 -195: ok 15657 -195: ok 15658 -195: ok 15659 -195: ok 15660 -195: ok 15661 -195: ok 15662 -195: ok 15663 -195: ok 15664 -195: ok 15665 -195: ok 15666 -195: ok 15667 -195: ok 15668 -195: ok 15669 -195: ok 15670 -195: ok 15671 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15871 -195: ok 15872 -195: ok 15873 -195: ok 15874 -195: ok 15875 -195: ok 15876 -195: ok 15877 -195: ok 15878 -195: ok 15879 -195: ok 15880 -195: ok 15881 -195: ok 15882 -195: ok 15883 -195: ok 15884 -195: ok 15885 -195: ok 15886 -195: ok 15887 -195: ok 15888 -195: ok 15889 -195: ok 15890 -195: ok 15891 -195: ok 15892 -195: ok 15893 -195: ok 15894 -195: ok 15895 -195: ok 15896 -195: ok 15897 -195: ok 15898 -195: ok 15899 -195: ok 15900 -195: ok 15901 -195: ok 15902 -195: ok 15903 -195: ok 15904 -195: ok 15905 -195: ok 15906 -195: ok 15907 -195: ok 15908 -195: ok 15909 -195: ok 15910 -195: ok 15911 -195: ok 15912 -195: ok 15913 -195: ok 15914 -195: ok 15915 -195: ok 15916 -195: ok 15917 -195: ok 15918 -195: ok 15919 -195: ok 15920 -195: ok 15921 -195: ok 15922 -195: ok 15923 -195: ok 15924 -195: ok 15925 -195: ok 15926 -195: ok 15927 -195: ok 15928 -195: ok 15929 -195: ok 15930 -195: ok 15931 -195: ok 15932 -195: ok 15933 -195: ok 15934 -195: ok 15935 -195: ok 15936 -195: ok 15937 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16137 -195: ok 16138 -195: ok 16139 -195: ok 16140 -195: ok 16141 -195: ok 16142 -195: ok 16143 -195: ok 16144 -195: ok 16145 -195: ok 16146 -195: ok 16147 -195: ok 16148 -195: ok 16149 -195: ok 16150 -195: ok 16151 -195: ok 16152 -195: ok 16153 -195: ok 16154 -195: ok 16155 -195: ok 16156 -195: ok 16157 -195: ok 16158 -195: ok 16159 -195: ok 16160 -195: ok 16161 -195: ok 16162 -195: ok 16163 -195: ok 16164 -195: ok 16165 -195: ok 16166 -195: ok 16167 -195: ok 16168 -195: ok 16169 -195: ok 16170 -195: ok 16171 -195: ok 16172 -195: ok 16173 -195: ok 16174 -195: ok 16175 -195: ok 16176 -195: ok 16177 -195: ok 16178 -195: ok 16179 -195: ok 16180 -195: ok 16181 -195: ok 16182 -195: ok 16183 -195: ok 16184 -195: ok 16185 -195: ok 16186 -195: ok 16187 -195: ok 16188 -195: ok 16189 -195: ok 16190 -195: ok 16191 -195: ok 16192 -195: ok 16193 -195: ok 16194 -195: ok 16195 -195: ok 16196 -195: ok 16197 -195: ok 16198 -195: ok 16199 -195: ok 16200 -195: ok 16201 -195: ok 16202 -195: ok 16203 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16270 -195: ok 16271 -195: ok 16272 -195: ok 16273 -195: ok 16274 -195: ok 16275 -195: ok 16276 -195: ok 16277 -195: ok 16278 -195: ok 16279 -195: ok 16280 -195: ok 16281 -195: ok 16282 -195: ok 16283 -195: ok 16284 -195: ok 16285 -195: ok 16286 -195: ok 16287 -195: ok 16288 -195: ok 16289 -195: ok 16290 -195: ok 16291 -195: ok 16292 -195: ok 16293 -195: ok 16294 -195: ok 16295 -195: ok 16296 -195: ok 16297 -195: ok 16298 -195: ok 16299 -195: ok 16300 -195: ok 16301 -195: ok 16302 -195: ok 16303 -195: ok 16304 -195: ok 16305 -195: ok 16306 -195: ok 16307 -195: ok 16308 -195: ok 16309 -195: ok 16310 -195: ok 16311 -195: ok 16312 -195: ok 16313 -195: ok 16314 -195: ok 16315 -195: ok 16316 -195: ok 16317 -195: ok 16318 -195: ok 16319 -195: ok 16320 -195: ok 16321 -195: ok 16322 -195: ok 16323 -195: ok 16324 -195: ok 16325 -195: ok 16326 -195: ok 16327 -195: ok 16328 -195: ok 16329 -195: ok 16330 -195: ok 16331 -195: ok 16332 -195: ok 16333 -195: ok 16334 -195: ok 16335 -195: ok 16336 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16802 -195: ok 16803 -195: ok 16804 -195: ok 16805 -195: ok 16806 -195: ok 16807 -195: ok 16808 -195: ok 16809 -195: ok 16810 -195: ok 16811 -195: ok 16812 -195: ok 16813 -195: ok 16814 -195: ok 16815 -195: ok 16816 -195: ok 16817 -195: ok 16818 -195: ok 16819 -195: ok 16820 -195: ok 16821 -195: ok 16822 -195: ok 16823 -195: ok 16824 -195: ok 16825 -195: ok 16826 -195: ok 16827 -195: ok 16828 -195: ok 16829 -195: ok 16830 -195: ok 16831 -195: ok 16832 -195: ok 16833 -195: ok 16834 -195: ok 16835 -195: ok 16836 -195: ok 16837 -195: ok 16838 -195: ok 16839 -195: ok 16840 -195: ok 16841 -195: ok 16842 -195: ok 16843 -195: ok 16844 -195: ok 16845 -195: ok 16846 -195: ok 16847 -195: ok 16848 -195: ok 16849 -195: ok 16850 -195: ok 16851 -195: ok 16852 -195: ok 16853 -195: ok 16854 -195: ok 16855 -195: ok 16856 -195: ok 16857 -195: ok 16858 -195: ok 16859 -195: ok 16860 -195: ok 16861 -195: ok 16862 -195: ok 16863 -195: ok 16864 -195: ok 16865 -195: ok 16866 -195: ok 16867 -195: ok 16868 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16935 -195: ok 16936 -195: ok 16937 -195: ok 16938 -195: ok 16939 -195: ok 16940 -195: ok 16941 -195: ok 16942 -195: ok 16943 -195: ok 16944 -195: ok 16945 -195: ok 16946 -195: ok 16947 -195: ok 16948 -195: ok 16949 -195: ok 16950 -195: ok 16951 -195: ok 16952 -195: ok 16953 -195: ok 16954 -195: ok 16955 -195: ok 16956 -195: ok 16957 -195: ok 16958 -195: ok 16959 -195: ok 16960 -195: ok 16961 -195: ok 16962 -195: ok 16963 -195: ok 16964 -195: ok 16965 -195: ok 16966 -195: ok 16967 -195: ok 16968 -195: ok 16969 -195: ok 16970 -195: ok 16971 -195: ok 16972 -195: ok 16973 -195: ok 16974 -195: ok 16975 -195: ok 16976 -195: ok 16977 -195: ok 16978 -195: ok 16979 -195: ok 16980 -195: ok 16981 -195: ok 16982 -195: ok 16983 -195: ok 16984 -195: ok 16985 -195: ok 16986 -195: ok 16987 -195: ok 16988 -195: ok 16989 -195: ok 16990 -195: ok 16991 -195: ok 16992 -195: ok 16993 -195: ok 16994 -195: ok 16995 -195: ok 16996 -195: ok 16997 -195: ok 16998 -195: ok 16999 -195: ok 17000 -195: ok 17001 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17068 -195: ok 17069 -195: ok 17070 -195: ok 17071 -195: ok 17072 -195: ok 17073 -195: ok 17074 -195: ok 17075 -195: ok 17076 -195: ok 17077 -195: ok 17078 -195: ok 17079 -195: ok 17080 -195: ok 17081 -195: ok 17082 -195: ok 17083 -195: ok 17084 -195: ok 17085 -195: ok 17086 -195: ok 17087 -195: ok 17088 -195: ok 17089 -195: ok 17090 -195: ok 17091 -195: ok 17092 -195: ok 17093 -195: ok 17094 -195: ok 17095 -195: ok 17096 -195: ok 17097 -195: ok 17098 -195: ok 17099 -195: ok 17100 -195: ok 17101 -195: ok 17102 -195: ok 17103 -195: ok 17104 -195: ok 17105 -195: ok 17106 -195: ok 17107 -195: ok 17108 -195: ok 17109 -195: ok 17110 -195: ok 17111 -195: ok 17112 -195: ok 17113 -195: ok 17114 -195: ok 17115 -195: ok 17116 -195: ok 17117 -195: ok 17118 -195: ok 17119 -195: ok 17120 -195: ok 17121 -195: ok 17122 -195: ok 17123 -195: ok 17124 -195: ok 17125 -195: ok 17126 -195: ok 17127 -195: ok 17128 -195: ok 17129 -195: ok 17130 -195: ok 17131 -195: ok 17132 -195: ok 17133 -195: ok 17134 -195: ok 17135 -195: ok 17136 -195: ok 17137 -195: ok 17138 -195: ok 17139 -195: ok 17140 -195: ok 17141 -195: ok 17142 -195: ok 17143 -195: ok 17144 -195: ok 17145 -195: ok 17146 -195: ok 17147 -195: ok 17148 -195: ok 17149 -195: ok 17150 -195: ok 17151 -195: ok 17152 -195: ok 17153 -195: ok 17154 -195: ok 17155 -195: ok 17156 -195: ok 17157 -195: ok 17158 -195: ok 17159 -195: ok 17160 -195: ok 17161 -195: ok 17162 -195: ok 17163 -195: ok 17164 -195: ok 17165 -195: ok 17166 -195: ok 17167 -195: ok 17168 -195: ok 17169 -195: ok 17170 -195: ok 17171 -195: ok 17172 -195: ok 17173 -195: ok 17174 -195: ok 17175 -195: ok 17176 -195: ok 17177 -195: ok 17178 -195: ok 17179 -195: ok 17180 -195: ok 17181 -195: ok 17182 -195: ok 17183 -195: ok 17184 -195: ok 17185 -195: ok 17186 -195: ok 17187 -195: ok 17188 -195: ok 17189 -195: ok 17190 -195: ok 17191 -195: ok 17192 -195: ok 17193 -195: ok 17194 -195: ok 17195 -195: ok 17196 -195: ok 17197 -195: ok 17198 -195: ok 17199 -195: ok 17200 -195: ok 17201 -195: ok 17202 -195: ok 17203 -195: ok 17204 -195: ok 17205 -195: ok 17206 -195: ok 17207 -195: ok 17208 -195: ok 17209 -195: ok 17210 -195: ok 17211 -195: ok 17212 -195: ok 17213 -195: ok 17214 -195: ok 17215 -195: ok 17216 -195: ok 17217 -195: ok 17218 -195: ok 17219 -195: ok 17220 -195: ok 17221 -195: ok 17222 -195: ok 17223 -195: ok 17224 -195: ok 17225 -195: ok 17226 -195: ok 17227 -195: ok 17228 -195: ok 17229 -195: ok 17230 -195: ok 17231 -195: ok 17232 -195: ok 17233 -195: ok 17234 -195: ok 17235 -195: ok 17236 -195: ok 17237 -195: ok 17238 -195: ok 17239 -195: ok 17240 -195: ok 17241 -195: ok 17242 -195: ok 17243 -195: ok 17244 -195: ok 17245 -195: ok 17246 -195: ok 17247 -195: ok 17248 -195: ok 17249 -195: ok 17250 -195: ok 17251 -195: ok 17252 -195: ok 17253 -195: ok 17254 -195: ok 17255 -195: ok 17256 -195: ok 17257 -195: ok 17258 -195: ok 17259 -195: ok 17260 -195: ok 17261 -195: ok 17262 -195: ok 17263 -195: ok 17264 -195: ok 17265 -195: ok 17266 -195: ok 17267 -195: ok 17268 -195: ok 17269 -195: ok 17270 -195: ok 17271 -195: ok 17272 -195: ok 17273 -195: ok 17274 -195: ok 17275 -195: ok 17276 -195: ok 17277 -195: ok 17278 -195: ok 17279 -195: ok 17280 -195: ok 17281 -195: ok 17282 -195: ok 17283 -195: ok 17284 -195: ok 17285 -195: ok 17286 -195: ok 17287 -195: ok 17288 -195: ok 17289 -195: ok 17290 -195: ok 17291 -195: ok 17292 -195: ok 17293 -195: ok 17294 -195: ok 17295 -195: ok 17296 -195: ok 17297 -195: ok 17298 -195: ok 17299 -195: ok 17300 -195: ok 17301 -195: ok 17302 -195: ok 17303 -195: ok 17304 -195: ok 17305 -195: ok 17306 -195: ok 17307 -195: ok 17308 -195: ok 17309 -195: ok 17310 -195: ok 17311 -195: ok 17312 -195: ok 17313 -195: ok 17314 -195: ok 17315 -195: ok 17316 -195: ok 17317 -195: ok 17318 -195: ok 17319 -195: ok 17320 -195: ok 17321 -195: ok 17322 -195: ok 17323 -195: ok 17324 -195: ok 17325 -195: ok 17326 -195: ok 17327 -195: ok 17328 -195: ok 17329 -195: ok 17330 -195: ok 17331 -195: ok 17332 -195: ok 17333 -195: ok 17334 -195: ok 17335 -195: ok 17336 -195: ok 17337 -195: ok 17338 -195: ok 17339 -195: ok 17340 -195: ok 17341 -195: ok 17342 -195: ok 17343 -195: ok 17344 -195: ok 17345 -195: ok 17346 -195: ok 17347 -195: ok 17348 -195: ok 17349 -195: ok 17350 -195: ok 17351 -195: ok 17352 -195: ok 17353 -195: ok 17354 -195: ok 17355 -195: ok 17356 -195: ok 17357 -195: ok 17358 -195: ok 17359 -195: ok 17360 -195: ok 17361 -195: ok 17362 -195: ok 17363 -195: ok 17364 -195: ok 17365 -195: ok 17366 -195: ok 17367 -195: ok 17368 -195: ok 17369 -195: ok 17370 -195: ok 17371 -195: ok 17372 -195: ok 17373 -195: ok 17374 -195: ok 17375 -195: ok 17376 -195: ok 17377 -195: ok 17378 -195: ok 17379 -195: ok 17380 -195: ok 17381 -195: ok 17382 -195: ok 17383 -195: ok 17384 -195: ok 17385 -195: ok 17386 -195: ok 17387 -195: ok 17388 -195: ok 17389 -195: ok 17390 -195: ok 17391 -195: ok 17392 -195: ok 17393 -195: ok 17394 -195: ok 17395 -195: ok 17396 -195: ok 17397 -195: ok 17398 -195: ok 17399 -195: ok 17400 -195: ok 17401 -195: ok 17402 -195: ok 17403 -195: ok 17404 -195: ok 17405 -195: ok 17406 -195: ok 17407 -195: ok 17408 -195: ok 17409 -195: ok 17410 -195: ok 17411 -195: ok 17412 -195: ok 17413 -195: ok 17414 -195: ok 17415 -195: ok 17416 -195: ok 17417 -195: ok 17418 -195: ok 17419 -195: ok 17420 -195: ok 17421 -195: ok 17422 -195: ok 17423 -195: ok 17424 -195: ok 17425 -195: ok 17426 -195: ok 17427 -195: ok 17428 -195: ok 17429 -195: ok 17430 -195: ok 17431 -195: ok 17432 -195: ok 17433 -195: ok 17434 -195: ok 17435 -195: ok 17436 -195: ok 17437 -195: ok 17438 -195: ok 17439 -195: ok 17440 -195: ok 17441 -195: ok 17442 -195: ok 17443 -195: ok 17444 -195: ok 17445 -195: ok 17446 -195: ok 17447 -195: ok 17448 -195: ok 17449 -195: ok 17450 -195: ok 17451 -195: ok 17452 -195: ok 17453 -195: ok 17454 -195: ok 17455 -195: ok 17456 -195: ok 17457 -195: ok 17458 -195: ok 17459 -195: ok 17460 -195: ok 17461 -195: ok 17462 -195: ok 17463 -195: ok 17464 -195: ok 17465 -195: ok 17466 -195: ok 17467 -195: ok 17468 -195: ok 17469 -195: ok 17470 -195: ok 17471 -195: ok 17472 -195: ok 17473 -195: ok 17474 -195: ok 17475 -195: ok 17476 -195: ok 17477 -195: ok 17478 -195: ok 17479 -195: ok 17480 -195: ok 17481 -195: ok 17482 -195: ok 17483 -195: ok 17484 -195: ok 17485 -195: ok 17486 -195: ok 17487 -195: ok 17488 -195: ok 17489 -195: ok 17490 -195: ok 17491 -195: ok 17492 -195: ok 17493 -195: ok 17494 -195: ok 17495 -195: ok 17496 -195: ok 17497 -195: ok 17498 -195: ok 17499 -195: ok 17500 -195: ok 17501 -195: ok 17502 -195: ok 17503 -195: ok 17504 -195: ok 17505 -195: ok 17506 -195: ok 17507 -195: ok 17508 -195: ok 17509 -195: ok 17510 -195: ok 17511 -195: ok 17512 -195: ok 17513 -195: ok 17514 -195: ok 17515 -195: ok 17516 -195: ok 17517 -195: ok 17518 -195: ok 17519 -195: ok 17520 -195: ok 17521 -195: ok 17522 -195: ok 17523 -195: ok 17524 -195: ok 17525 -195: ok 17526 -195: ok 17527 -195: ok 17528 -195: ok 17529 -195: ok 17530 -195: ok 17531 -195: ok 17532 -195: ok 17533 -195: ok 17534 -195: ok 17535 -195: ok 17536 -195: ok 17537 -195: ok 17538 -195: ok 17539 -195: ok 17540 -195: ok 17541 -195: ok 17542 -195: ok 17543 -195: ok 17544 -195: ok 17545 -195: ok 17546 -195: ok 17547 -195: ok 17548 -195: ok 17549 -195: ok 17550 -195: ok 17551 -195: ok 17552 -195: ok 17553 -195: ok 17554 -195: ok 17555 -195: ok 17556 -195: ok 17557 -195: ok 17558 -195: ok 17559 -195: ok 17560 -195: ok 17561 -195: ok 17562 -195: ok 17563 -195: ok 17564 -195: ok 17565 -195: ok 17566 -195: ok 17567 -195: ok 17568 -195: ok 17569 -195: ok 17570 -195: ok 17571 -195: ok 17572 -195: ok 17573 -195: ok 17574 -195: ok 17575 -195: ok 17576 -195: ok 17577 -195: ok 17578 -195: ok 17579 -195: ok 17580 -195: ok 17581 -195: ok 17582 -195: ok 17583 -195: ok 17584 -195: ok 17585 -195: ok 17586 -195: ok 17587 -195: ok 17588 -195: ok 17589 -195: ok 17590 -195: ok 17591 -195: ok 17592 -195: ok 17593 -195: ok 17594 -195: ok 17595 -195: ok 17596 -195: ok 17597 -195: ok 17598 -195: ok 17599 -195: ok 17600 -195: ok 17601 -195: ok 17602 -195: ok 17603 -195: ok 17604 -195: ok 17605 -195: ok 17606 -195: ok 17607 -195: ok 17608 -195: ok 17609 -195: ok 17610 -195: ok 17611 -195: ok 17612 -195: ok 17613 -195: ok 17614 -195: ok 17615 -195: ok 17616 -195: ok 17617 -195: ok 17618 -195: ok 17619 -195: ok 17620 -195: ok 17621 -195: ok 17622 -195: ok 17623 -195: ok 17624 -195: ok 17625 -195: ok 17626 -195: ok 17627 -195: ok 17628 -195: ok 17629 -195: ok 17630 -195: ok 17631 -195: ok 17632 -195: ok 17633 -195: ok 17634 -195: ok 17635 -195: ok 17636 -195: ok 17637 -195: ok 17638 -195: ok 17639 -195: ok 17640 -178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) -178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) -178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) -178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) -178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) -178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) -178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) -178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) -178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) -178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) -178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) -178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) -178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) -178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) -178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) -178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) -178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) -178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) -178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) -178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) -178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) -178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) -178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) -178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) -178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) -178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) -178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) -178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) -178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) -178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) -178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) -178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) -178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) -178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) -178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) -178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) -178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) -178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) -178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) -178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) -178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) -178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) -178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) -178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) -178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) -178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) -178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) -178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) -178: ok 2 # gradients -178: ok 3 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) -178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) -178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) -178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) -178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) -178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) -178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) -178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) -178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) -178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) -178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) -178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) -178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) -178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) -178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) -178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) -178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) -178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) -178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) -178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) -178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) -178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) -178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) -178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) -178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) -178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) -178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) -178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) -178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) -178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) -178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) -178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 4 # gradients -178: ok 5 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) -178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) -178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) -178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) -178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) -178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) -178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) -178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) -178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) -178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) -178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) -178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) -178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) -178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) -178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) -178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) -178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) -178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) -178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) -178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) -178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) -178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) -178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) -178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) -178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) -178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) -178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) -178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) -178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) -178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) -178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) -178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) -178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) -178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) -178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) -178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) -178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) -178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) -178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 6 # gradients -178: ok 7 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) -178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) -178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) -178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) -178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) -178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) -178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) -178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) -178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) -178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) -178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) -178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) -178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) -178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) -178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) -178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) -178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) -178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) -178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) -178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) -178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) -178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) -178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) -178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) -178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) -178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) -178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) -178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) -178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) -178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) -178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) -178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 8 # gradients -178: ok 9 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) -178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) -178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) -178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) -178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) -178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) -178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) -178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) -178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) -178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) -178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) -178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) -178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) -178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) -178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) -178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) -178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) -178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) -178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) -178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) -178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) -178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) -178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) -178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) -178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) -178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) -178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) -178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) -178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) -178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) -178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) -178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) -178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) -178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) -178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) -178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) -178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) -178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) -178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 10 # gradients -178: ok 11 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) -178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) -178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) -178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) -178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) -178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) -178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) -178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) -178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) -178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) -178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) -178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) -178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) -178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) -178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) -178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) -178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) -178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) -178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) -178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) -178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) -178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) -178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) -178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) -178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) -178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) -178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) -178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) -178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) -178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) -178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) -178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) -178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) -178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) -178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) -178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) -178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 12 # gradients -178: ok 13 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) -178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) -178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) -178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) -178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) -178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) -178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) -178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) -178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) -178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) -178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) -178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) -178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) -178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) -178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) -178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) -178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) -178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) -178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) -178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) -178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) -178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) -178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) -178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) -178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) -178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) -178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) -178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) -178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) -178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) -178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) -178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) -178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) -178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) -178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) -178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) -178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) -178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) -178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) -178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) -178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) -178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) -178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) -178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) -178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) -178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) -178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) -178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) -178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) -178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) -178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) -178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) -178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) -178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) -178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) -178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) -178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) -178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) -178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) -178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) -178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) -178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) -178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) -178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) -178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) -178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) -178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) -178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) -178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) -178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) -178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) -178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) -178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) -178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) -178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) -178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) -178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) -178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) -178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) -178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) -178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) -178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) -178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) -178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) -178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) -178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) -178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) -178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) -178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) -178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) -178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) -178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) -178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) -178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) -178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) -178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) -178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) -178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) -178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) -178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) -178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) -178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) -178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) -178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4e_rbz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4f_150.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4g_ncn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4h_ind.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4k_34a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4l_xyd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4m_2ac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4n_2af.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5k_1rb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5l_7rp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_7ra.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_nio.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5o_2mp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5r_mrd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6f_pp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6g_pdd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l8g_dbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l9w_dhs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbt_t80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbx_ipd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lc8_33p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lca_ump.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcb_tmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcw_shm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld7_u66.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld8_u49.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldc_fmn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lde_fpi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldo_snr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldy_cxf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lee_r36.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lel_bh7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lev_cli.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf2_r37.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf3_eh5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lgt_bp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhn_aon.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhw_esm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1li4_noc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lij_rpp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljr_gsh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljt_hdi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lk7_der.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lkd_bp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lod_mur.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lol_xmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpk_cbb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpp_hds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpz_cmb.sdf -194: ok 601 -194: ok 602 -194: ok 603 -194: ok 604 -194: ok 605 -194: ok 606 -194: ok 607 -194: ok 608 -194: ok 609 -194: ok 610 -194: ok 611 -194: ok 612 -194: ok 613 -194: ok 614 -194: ok 615 -194: ok 616 -194: ok 617 -194: ok 618 -194: ok 619 -194: ok 620 -194: ok 621 -194: ok 622 -194: ok 623 -194: ok 624 -194: ok 625 -194: ok 626 -194: ok 627 -194: ok 628 -194: ok 629 -194: ok 630 -194: ok 631 -194: ok 632 -194: ok 633 -194: ok 634 -194: ok 635 -194: ok 636 -194: ok 637 -194: ok 638 -194: ok 639 -194: ok 640 -194: ok 641 -194: ok 642 -194: ok 643 -194: ok 644 -194: ok 645 -194: ok 646 -194: ok 647 -194: ok 648 -194: ok 649 -194: ok 650 -194: ok 651 -194: ok 652 -194: ok 653 -194: ok 654 -194: ok 655 -194: ok 656 -194: ok 657 -194: ok 658 -194: ok 659 -194: ok 660 -194: ok 661 -194: ok 662 -194: ok 663 -194: ok 664 -194: ok 665 -194: ok 666 -194: ok 667 -194: ok 668 -194: ok 669 -194: ok 670 -194: ok 671 -194: ok 672 -194: ok 673 -194: ok 674 -194: ok 675 -194: ok 676 -194: ok 677 -194: ok 678 -194: ok 679 -194: ok 680 -194: ok 681 -194: ok 682 -194: ok 683 -194: ok 684 -194: ok 685 -194: ok 686 -194: ok 687 -194: ok 688 -194: ok 689 -194: ok 690 -194: ok 691 -194: ok 692 -194: ok 693 -194: ok 694 -194: ok 695 -194: ok 696 -194: ok 697 -194: ok 698 -194: ok 699 -194: ok 700 -194: ok 701 -194: ok 702 -194: ok 703 -194: ok 704 -194: ok 705 -194: ok 706 -194: ok 707 -194: ok 708 -194: ok 709 -194: ok 710 -194: ok 711 -194: ok 712 -194: ok 713 -194: ok 714 -194: ok 715 -194: ok 716 -194: ok 717 -194: ok 718 -194: ok 719 -194: ok 720 -194: ok 721 -194: ok 722 -194: ok 723 -194: ok 724 -194: ok 725 -194: ok 726 -194: ok 727 -194: ok 728 -194: ok 729 -194: ok 730 -194: ok 731 -194: ok 732 -194: ok 733 -194: ok 734 -194: ok 735 -194: ok 736 -194: ok 737 -194: ok 738 -194: ok 739 -194: ok 740 -194: ok 741 -194: ok 742 -194: ok 743 -194: ok 744 -194: ok 745 -194: ok 746 -194: ok 747 -194: ok 748 -194: ok 749 -194: ok 750 -194: ok 751 -194: ok 752 -194: ok 753 -194: ok 754 -194: ok 755 -194: ok 756 -194: ok 757 -194: ok 758 -194: ok 759 -194: ok 760 -194: ok 761 -194: ok 762 -194: ok 763 -194: ok 764 -194: ok 765 -194: ok 766 -194: ok 767 -194: ok 768 -194: ok 769 -194: ok 770 -194: ok 771 -194: ok 772 -194: ok 773 -194: ok 774 -194: ok 775 -194: ok 776 -194: ok 777 -194: ok 778 -194: ok 779 -194: ok 780 -194: ok 781 -194: ok 782 -194: ok 783 -194: ok 784 -194: ok 785 -194: ok 786 -194: ok 787 -194: ok 788 -194: ok 789 -194: ok 790 -194: ok 791 -194: ok 792 -194: ok 793 -194: ok 794 -194: ok 795 -194: ok 796 -194: ok 797 -194: ok 798 -194: ok 799 -194: ok 800 -194: ok 801 -194: ok 802 -194: ok 803 -194: ok 804 -194: ok 805 -194: ok 806 -194: ok 807 -194: ok 808 -194: ok 809 -194: ok 810 -194: ok 811 -194: ok 812 -194: ok 813 -194: ok 814 -194: ok 815 -194: ok 816 -194: ok 817 -194: ok 818 -194: ok 819 -194: ok 820 -194: ok 821 -194: ok 822 -194: ok 823 -194: ok 824 -194: ok 825 -194: ok 826 -194: ok 827 -194: ok 828 -194: ok 829 -194: ok 830 -194: ok 831 -194: ok 832 -194: ok 833 -194: ok 834 -194: ok 835 -194: ok 836 -194: ok 837 -194: ok 838 -194: ok 839 -194: ok 840 -194: ok 841 -194: ok 842 -194: ok 843 -194: ok 844 -194: ok 845 -194: ok 846 -194: ok 847 -194: ok 848 -194: ok 849 -194: ok 850 -194: ok 851 -194: ok 852 -194: ok 853 -194: ok 854 -194: ok 855 -194: ok 856 -194: ok 857 -194: ok 858 -194: ok 859 -194: ok 860 -194: ok 861 -194: ok 862 -194: ok 863 -194: ok 864 -194: ok 865 -194: ok 866 -194: ok 867 -194: ok 868 -194: ok 869 -194: ok 870 -194: ok 871 -194: ok 872 -194: ok 873 -194: ok 874 -194: ok 875 -194: ok 876 -194: ok 877 -194: ok 878 -194: ok 879 -194: ok 880 -194: ok 881 -194: ok 882 -194: ok 883 -194: ok 884 -194: ok 885 -194: ok 886 -194: ok 887 -194: ok 888 -194: ok 889 -194: ok 890 -194: ok 891 -194: ok 892 -194: ok 893 -194: ok 894 -194: ok 895 -194: ok 896 -194: ok 897 -194: ok 898 -194: ok 899 -194: ok 900 -194: ok 901 -194: ok 902 -194: ok 903 -194: ok 904 -194: ok 905 -194: ok 906 -194: ok 907 -194: ok 908 -194: ok 909 -194: ok 910 -194: ok 911 -194: ok 912 -194: ok 913 -194: ok 914 -194: ok 915 -194: ok 916 -194: ok 917 -194: ok 918 -194: ok 919 -194: ok 920 -194: ok 921 -194: ok 922 -194: ok 923 -194: ok 924 -194: ok 925 -194: ok 926 -194: ok 927 -194: ok 928 -194: ok 929 -194: ok 930 -194: ok 931 -194: ok 932 -194: ok 933 -194: ok 934 -194: ok 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1011 -194: ok 1012 -194: ok 1013 -194: ok 1014 -194: ok 1015 -194: ok 1016 -194: ok 1017 -194: ok 1018 -194: ok 1019 -194: ok 1020 -194: ok 1021 -194: ok 1022 -194: ok 1023 -194: ok 1024 -194: ok 1025 -194: ok 1026 -194: ok 1027 -194: ok 1028 -194: ok 1029 -194: ok 1030 -194: ok 1031 -194: ok 1032 -194: ok 1033 -194: ok 1034 -194: ok 1035 -194: ok 1036 -194: ok 1037 -194: ok 1038 -194: ok 1039 -194: ok 1040 -194: ok 1041 -194: ok 1042 -194: ok 1043 -194: ok 1044 -194: ok 1045 -194: ok 1046 -194: ok 1047 -194: ok 1048 -194: ok 1049 -194: ok 1050 -194: ok 1051 -194: ok 1052 -194: ok 1053 -194: ok 1054 -194: ok 1055 -194: ok 1056 -194: ok 1057 -194: ok 1058 -194: ok 1059 -194: ok 1060 -194: ok 1061 -194: ok 1062 -194: ok 1063 -194: ok 1064 -194: ok 1065 -194: ok 1066 -194: ok 1067 -194: ok 1068 -194: ok 1069 -194: ok 1070 -194: ok 1071 -194: ok 1072 -194: ok 1073 -194: ok 1074 -194: ok 1075 -194: ok 1076 -194: ok 1077 -194: ok 1078 -194: ok 1079 -194: ok 1080 -194: ok 1081 -194: ok 1082 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ok 1154 -194: ok 1155 -194: ok 1156 -194: ok 1157 -194: ok 1158 -194: ok 1159 -194: ok 1160 -194: ok 1161 -194: ok 1162 -194: ok 1163 -194: ok 1164 -194: ok 1165 -194: ok 1166 -194: ok 1167 -194: ok 1168 -194: ok 1169 -194: ok 1170 -194: ok 1171 -194: ok 1172 -194: ok 1173 -194: ok 1174 -194: ok 1175 -194: ok 1176 -194: ok 1177 -194: ok 1178 -194: ok 1179 -194: ok 1180 -194: ok 1181 -194: ok 1182 -194: ok 1183 -194: ok 1184 -194: ok 1185 -194: ok 1186 -194: ok 1187 -194: ok 1188 -194: ok 1189 -194: ok 1190 -194: ok 1191 -194: ok 1192 -194: ok 1193 -194: ok 1194 -194: ok 1195 -194: ok 1196 -194: ok 1197 -194: ok 1198 -194: ok 1199 -194: ok 1200 -194: ok 1201 -194: ok 1202 -194: ok 1203 -194: ok 1204 -194: ok 1205 -194: ok 1206 -194: ok 1207 -194: ok 1208 -194: ok 1209 -194: ok 1210 -194: ok 1211 -194: ok 1212 -194: ok 1213 -194: ok 1214 -194: ok 1215 -194: ok 1216 -194: ok 1217 -194: ok 1218 -194: ok 1219 -194: ok 1220 -194: ok 1221 -194: ok 1222 -194: ok 1223 -194: ok 1224 -194: ok 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ok 1368 -194: ok 1369 -194: ok 1370 -194: ok 1371 -194: ok 1372 -194: ok 1373 -194: ok 1374 -194: ok 1375 -194: ok 1376 -194: ok 1377 -194: ok 1378 -194: ok 1379 -194: ok 1380 -194: ok 1381 -194: ok 1382 -194: ok 1383 -194: ok 1384 -194: ok 1385 -194: ok 1386 -194: ok 1387 -194: ok 1388 -194: ok 1389 -194: ok 1390 -194: ok 1391 -194: ok 1392 -194: ok 1393 -194: ok 1394 -194: ok 1395 -194: ok 1396 -194: ok 1397 -194: ok 1398 -194: ok 1399 -194: ok 1400 -194: ok 1401 -194: ok 1402 -194: ok 1403 -194: ok 1404 -194: ok 1405 -194: ok 1406 -194: ok 1407 -194: ok 1408 -194: ok 1409 -194: ok 1410 -194: ok 1411 -194: ok 1412 -194: ok 1413 -194: ok 1414 -194: ok 1415 -194: ok 1416 -194: ok 1417 -194: ok 1418 -194: ok 1419 -194: ok 1420 -194: ok 1421 -194: ok 1422 -194: ok 1423 -194: ok 1424 -194: ok 1425 -194: ok 1426 -194: ok 1427 -194: ok 1428 -194: ok 1429 -194: ok 1430 -194: ok 1431 -194: ok 1432 -194: ok 1433 -194: ok 1434 -194: ok 1435 -194: ok 1436 -194: ok 1437 -194: ok 1438 -194: ok 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ok 1582 -194: ok 1583 -194: ok 1584 -194: ok 1585 -194: ok 1586 -194: ok 1587 -194: ok 1588 -194: ok 1589 -194: ok 1590 -194: ok 1591 -194: ok 1592 -194: ok 1593 -194: ok 1594 -194: ok 1595 -194: ok 1596 -194: ok 1597 -194: ok 1598 -194: ok 1599 -194: ok 1600 -194: ok 1601 -194: ok 1602 -194: ok 1603 -194: ok 1604 -194: ok 1605 -194: ok 1606 -194: ok 1607 -194: ok 1608 -194: ok 1609 -194: ok 1610 -194: ok 1611 -194: ok 1612 -194: ok 1613 -194: ok 1614 -194: ok 1615 -194: ok 1616 -194: ok 1617 -194: ok 1618 -194: ok 1619 -194: ok 1620 -194: ok 1621 -194: ok 1622 -194: ok 1623 -194: ok 1624 -194: ok 1625 -194: ok 1626 -194: ok 1627 -194: ok 1628 -194: ok 1629 -194: ok 1630 -194: ok 1631 -194: ok 1632 -194: ok 1633 -194: ok 1634 -194: ok 1635 -194: ok 1636 -194: ok 1637 -194: ok 1638 -194: ok 1639 -194: ok 1640 -194: ok 1641 -194: ok 1642 -194: ok 1643 -194: ok 1644 -194: ok 1645 -194: ok 1646 -194: ok 1647 -194: ok 1648 -194: ok 1649 -194: ok 1650 -194: ok 1651 -194: ok 1652 -194: ok 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ok 1796 -194: ok 1797 -194: ok 1798 -194: ok 1799 -194: ok 1800 -194: ok 1801 -194: ok 1802 -194: ok 1803 -194: ok 1804 -194: ok 1805 -194: ok 1806 -194: ok 1807 -194: ok 1808 -194: ok 1809 -194: ok 1810 -194: ok 1811 -194: ok 1812 -194: ok 1813 -194: ok 1814 -194: ok 1815 -194: ok 1816 -194: ok 1817 -194: ok 1818 -194: ok 1819 -194: ok 1820 -194: ok 1821 -194: ok 1822 -194: ok 1823 -194: ok 1824 -194: ok 1825 -194: ok 1826 -194: ok 1827 -194: ok 1828 -194: ok 1829 -194: ok 1830 -194: ok 1831 -194: ok 1832 -194: ok 1833 -194: ok 1834 -194: ok 1835 -194: ok 1836 -194: ok 1837 -194: ok 1838 -194: ok 1839 -194: ok 1840 -194: ok 1841 -194: ok 1842 -194: ok 1843 -194: ok 1844 -194: ok 1845 -194: ok 1846 -194: ok 1847 -194: ok 1848 -194: ok 1849 -194: ok 1850 -194: ok 1851 -194: ok 1852 -194: ok 1853 -194: ok 1854 -194: ok 1855 -194: ok 1856 -194: ok 1857 -194: ok 1858 -194: ok 1859 -194: ok 1860 -194: ok 1861 -194: ok 1862 -194: ok 1863 -194: ok 1864 -194: ok 1865 -194: ok 1866 -194: ok 1867 -194: ok 1868 -194: ok 1869 -194: ok 1870 -194: ok 1871 -194: ok 1872 -194: ok 1873 -194: ok 1874 -194: ok 1875 -194: ok 1876 -194: ok 1877 -194: ok 1878 -194: ok 1879 -194: ok 1880 -194: ok 1881 -194: ok 1882 -194: ok 1883 -194: ok 1884 -194: ok 1885 -194: ok 1886 -194: ok 1887 -194: ok 1888 -194: ok 1889 -194: ok 1890 -194: ok 1891 -194: ok 1892 -194: ok 1893 -194: ok 1894 -194: ok 1895 -194: ok 1896 -194: ok 1897 -194: ok 1898 -194: ok 1899 -194: ok 1900 -194: ok 1901 -194: ok 1902 -194: ok 1903 -194: ok 1904 -194: ok 1905 -194: ok 1906 -194: ok 1907 -194: ok 1908 -194: ok 1909 -194: ok 1910 -194: ok 1911 -194: ok 1912 -194: ok 1913 -194: ok 1914 -194: ok 1915 -194: ok 1916 -194: ok 1917 -194: ok 1918 -194: ok 1919 -194: ok 1920 -194: ok 1921 -194: ok 1922 -194: ok 1923 -194: ok 1924 -194: ok 1925 -194: ok 1926 -194: ok 1927 -194: ok 1928 -194: ok 1929 -194: ok 1930 -194: ok 1931 -194: ok 1932 -194: ok 1933 -194: ok 1934 -194: ok 1935 -194: ok 1936 -194: ok 1937 -194: ok 1938 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ok 2010 -194: ok 2011 -194: ok 2012 -194: ok 2013 -194: ok 2014 -194: ok 2015 -194: ok 2016 -194: ok 2017 -194: ok 2018 -194: ok 2019 -194: ok 2020 -194: ok 2021 -194: ok 2022 -194: ok 2023 -194: ok 2024 -194: ok 2025 -194: ok 2026 -194: ok 2027 -194: ok 2028 -194: ok 2029 -194: ok 2030 -194: ok 2031 -194: ok 2032 -194: ok 2033 -194: ok 2034 -194: ok 2035 -194: ok 2036 -194: ok 2037 -194: ok 2038 -194: ok 2039 -194: ok 2040 -194: ok 2041 -194: ok 2042 -194: ok 2043 -194: ok 2044 -194: ok 2045 -194: ok 2046 -194: ok 2047 -194: ok 2048 -194: ok 2049 -194: ok 2050 -194: ok 2051 -194: ok 2052 -194: ok 2053 -194: ok 2054 -194: ok 2055 -194: ok 2056 -194: ok 2057 -194: ok 2058 -194: ok 2059 -194: ok 2060 -194: ok 2061 -194: ok 2062 -194: ok 2063 -194: ok 2064 -194: ok 2065 -194: ok 2066 -194: ok 2067 -194: ok 2068 -194: ok 2069 -194: ok 2070 -194: ok 2071 -194: ok 2072 -194: ok 2073 -194: ok 2074 -194: ok 2075 -194: ok 2076 -194: ok 2077 -194: ok 2078 -194: ok 2079 -194: ok 2080 -194: ok 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ok 2224 -194: ok 2225 -194: ok 2226 -194: ok 2227 -194: ok 2228 -194: ok 2229 -194: ok 2230 -194: ok 2231 -194: ok 2232 -194: ok 2233 -194: ok 2234 -194: ok 2235 -194: ok 2236 -194: ok 2237 -194: ok 2238 -194: ok 2239 -194: ok 2240 -194: ok 2241 -194: ok 2242 -194: ok 2243 -194: ok 2244 -194: ok 2245 -194: ok 2246 -194: ok 2247 -194: ok 2248 -194: ok 2249 -194: ok 2250 -194: ok 2251 -194: ok 2252 -194: ok 2253 -194: ok 2254 -194: ok 2255 -194: ok 2256 -194: ok 2257 -194: ok 2258 -194: ok 2259 -194: ok 2260 -194: ok 2261 -194: ok 2262 -194: ok 2263 -194: ok 2264 -194: ok 2265 -194: ok 2266 -194: ok 2267 -194: ok 2268 -194: ok 2269 -194: ok 2270 -194: ok 2271 -194: ok 2272 -194: ok 2273 -194: ok 2274 -194: ok 2275 -194: ok 2276 -194: ok 2277 -194: ok 2278 -194: ok 2279 -194: ok 2280 -194: ok 2281 -194: ok 2282 -194: ok 2283 -194: ok 2284 -194: ok 2285 -194: ok 2286 -194: ok 2287 -194: ok 2288 -194: ok 2289 -194: ok 2290 -194: ok 2291 -194: ok 2292 -194: ok 2293 -194: ok 2294 -194: ok 2295 -194: ok 2296 -194: ok 2297 -194: ok 2298 -194: ok 2299 -194: ok 2300 -194: ok 2301 -194: ok 2302 -194: ok 2303 -194: ok 2304 -194: ok 2305 -194: ok 2306 -194: ok 2307 -194: ok 2308 -194: ok 2309 -194: ok 2310 -194: ok 2311 -194: ok 2312 -194: ok 2313 -194: ok 2314 -194: ok 2315 -194: ok 2316 -194: ok 2317 -194: ok 2318 -194: ok 2319 -194: ok 2320 -194: ok 2321 -194: ok 2322 -194: ok 2323 -194: ok 2324 -194: ok 2325 -194: ok 2326 -194: ok 2327 -194: ok 2328 -194: ok 2329 -194: ok 2330 -194: ok 2331 -194: ok 2332 -194: ok 2333 -194: ok 2334 -194: ok 2335 -194: ok 2336 -194: ok 2337 -194: ok 2338 -194: ok 2339 -194: ok 2340 -194: ok 2341 -194: ok 2342 -194: ok 2343 -194: ok 2344 -194: ok 2345 -194: ok 2346 -194: ok 2347 -194: ok 2348 -194: ok 2349 -194: ok 2350 -194: ok 2351 -194: ok 2352 -194: ok 2353 -194: ok 2354 -194: ok 2355 -194: ok 2356 -194: ok 2357 -194: ok 2358 -194: ok 2359 -194: ok 2360 -194: ok 2361 -194: ok 2362 -194: ok 2363 -194: ok 2364 -194: ok 2365 -194: ok 2366 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ok 2438 -194: ok 2439 -194: ok 2440 -194: ok 2441 -194: ok 2442 -194: ok 2443 -194: ok 2444 -194: ok 2445 -194: ok 2446 -194: ok 2447 -194: ok 2448 -194: ok 2449 -194: ok 2450 -194: ok 2451 -194: ok 2452 -194: ok 2453 -194: ok 2454 -194: ok 2455 -194: ok 2456 -194: ok 2457 -194: ok 2458 -194: ok 2459 -194: ok 2460 -194: ok 2461 -194: ok 2462 -194: ok 2463 -194: ok 2464 -194: ok 2465 -194: ok 2466 -194: ok 2467 -194: ok 2468 -194: ok 2469 -194: ok 2470 -194: ok 2471 -194: ok 2472 -194: ok 2473 -194: ok 2474 -194: ok 2475 -194: ok 2476 -194: ok 2477 -194: ok 2478 -194: ok 2479 -194: ok 2480 -194: ok 2481 -194: ok 2482 -194: ok 2483 -194: ok 2484 -194: ok 2485 -194: ok 2486 -194: ok 2487 -194: ok 2488 -194: ok 2489 -194: ok 2490 -194: ok 2491 -194: ok 2492 -194: ok 2493 -194: ok 2494 -194: ok 2495 -194: ok 2496 -194: ok 2497 -194: ok 2498 -194: ok 2499 -194: ok 2500 -194: ok 2501 -194: ok 2502 -194: ok 2503 -194: ok 2504 -194: ok 2505 -194: ok 2506 -194: ok 2507 -194: ok 2508 -194: ok 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ok 2652 -194: ok 2653 -194: ok 2654 -194: ok 2655 -194: ok 2656 -194: ok 2657 -194: ok 2658 -194: ok 2659 -194: ok 2660 -194: ok 2661 -194: ok 2662 -194: ok 2663 -194: ok 2664 -194: ok 2665 -194: ok 2666 -194: ok 2667 -194: ok 2668 -194: ok 2669 -194: ok 2670 -194: ok 2671 -194: ok 2672 -194: ok 2673 -194: ok 2674 -194: ok 2675 -194: ok 2676 -194: ok 2677 -194: ok 2678 -194: ok 2679 -194: ok 2680 -194: ok 2681 -194: ok 2682 -194: ok 2683 -194: ok 2684 -194: ok 2685 -194: ok 2686 -194: ok 2687 -194: ok 2688 -194: ok 2689 -194: ok 2690 -194: ok 2691 -194: ok 2692 -194: ok 2693 -194: ok 2694 -194: ok 2695 -194: ok 2696 -194: ok 2697 -194: ok 2698 -194: ok 2699 -194: ok 2700 -194: ok 2701 -194: ok 2702 -194: ok 2703 -194: ok 2704 -194: ok 2705 -194: ok 2706 -194: ok 2707 -194: ok 2708 -194: ok 2709 -194: ok 2710 -194: ok 2711 -194: ok 2712 -194: ok 2713 -194: ok 2714 -194: ok 2715 -194: ok 2716 -194: ok 2717 -194: ok 2718 -194: ok 2719 -194: ok 2720 -194: ok 2721 -194: ok 2722 -194: ok 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ok 2866 -194: ok 2867 -194: ok 2868 -194: ok 2869 -194: ok 2870 -194: ok 2871 -194: ok 2872 -194: ok 2873 -194: ok 2874 -194: ok 2875 -194: ok 2876 -194: ok 2877 -194: ok 2878 -194: ok 2879 -194: ok 2880 -194: ok 2881 -194: ok 2882 -194: ok 2883 -194: ok 2884 -194: ok 2885 -194: ok 2886 -194: ok 2887 -194: ok 2888 -194: ok 2889 -194: ok 2890 -194: ok 2891 -194: ok 2892 -194: ok 2893 -194: ok 2894 -194: ok 2895 -194: ok 2896 -194: ok 2897 -194: ok 2898 -194: ok 2899 -194: ok 2900 -194: ok 2901 -194: ok 2902 -194: ok 2903 -194: ok 2904 -194: ok 2905 -194: ok 2906 -194: ok 2907 -194: ok 2908 -194: ok 2909 -194: ok 2910 -194: ok 2911 -194: ok 2912 -194: ok 2913 -194: ok 2914 -194: ok 2915 -194: ok 2916 -194: ok 2917 -194: ok 2918 -194: ok 2919 -194: ok 2920 -194: ok 2921 -194: ok 2922 -194: ok 2923 -194: ok 2924 -194: ok 2925 -194: ok 2926 -194: ok 2927 -194: ok 2928 -194: ok 2929 -194: ok 2930 -194: ok 2931 -194: ok 2932 -194: ok 2933 -194: ok 2934 -194: ok 2935 -194: ok 2936 -194: ok 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ok 3080 -194: ok 3081 -194: ok 3082 -194: ok 3083 -194: ok 3084 -194: ok 3085 -194: ok 3086 -194: ok 3087 -194: ok 3088 -194: ok 3089 -194: ok 3090 -194: ok 3091 -194: ok 3092 -194: ok 3093 -194: ok 3094 -194: ok 3095 -194: ok 3096 -194: ok 3097 -194: ok 3098 -194: ok 3099 -194: ok 3100 -194: ok 3101 -194: ok 3102 -194: ok 3103 -194: ok 3104 -194: ok 3105 -194: ok 3106 -194: ok 3107 -194: ok 3108 -194: ok 3109 -194: ok 3110 -194: ok 3111 -194: ok 3112 -194: ok 3113 -194: ok 3114 -194: ok 3115 -194: ok 3116 -194: ok 3117 -194: ok 3118 -194: ok 3119 -194: ok 3120 -194: ok 3121 -194: ok 3122 -194: ok 3123 -194: ok 3124 -194: ok 3125 -194: ok 3126 -194: ok 3127 -194: ok 3128 -194: ok 3129 -194: ok 3130 -194: ok 3131 -194: ok 3132 -194: ok 3133 -194: ok 3134 -194: ok 3135 -194: ok 3136 -194: ok 3137 -194: ok 3138 -194: ok 3139 -194: ok 3140 -194: ok 3141 -194: ok 3142 -194: ok 3143 -194: ok 3144 -194: ok 3145 -194: ok 3146 -194: ok 3147 -194: ok 3148 -194: ok 3149 -194: ok 3150 -194: ok 3151 -194: ok 3152 -194: ok 3153 -194: ok 3154 -194: ok 3155 -194: ok 3156 -194: ok 3157 -194: ok 3158 -194: ok 3159 -194: ok 3160 -194: ok 3161 -194: ok 3162 -194: ok 3163 -194: ok 3164 -194: ok 3165 -194: ok 3166 -194: ok 3167 -194: ok 3168 -194: ok 3169 -194: ok 3170 -194: ok 3171 -194: ok 3172 -194: ok 3173 -194: ok 3174 -194: ok 3175 -194: ok 3176 -194: ok 3177 -194: ok 3178 -194: ok 3179 -194: ok 3180 -194: ok 3181 -194: ok 3182 -194: ok 3183 -194: ok 3184 -194: ok 3185 -194: ok 3186 -194: ok 3187 -194: ok 3188 -194: ok 3189 -194: ok 3190 -194: ok 3191 -194: ok 3192 -194: ok 3193 -194: ok 3194 -194: ok 3195 -194: ok 3196 -194: ok 3197 -194: ok 3198 -194: ok 3199 -194: ok 3200 -194: ok 3201 -194: ok 3202 -194: ok 3203 -194: ok 3204 -194: ok 3205 -194: ok 3206 -194: ok 3207 -194: ok 3208 -194: ok 3209 -194: ok 3210 -194: ok 3211 -194: ok 3212 -194: ok 3213 -194: ok 3214 -194: ok 3215 -194: ok 3216 -194: ok 3217 -194: ok 3218 -194: ok 3219 -194: ok 3220 -194: ok 3221 -194: ok 3222 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ok 3294 -194: ok 3295 -194: ok 3296 -194: ok 3297 -194: ok 3298 -194: ok 3299 -194: ok 3300 -194: ok 3301 -194: ok 3302 -194: ok 3303 -194: ok 3304 -194: ok 3305 -194: ok 3306 -194: ok 3307 -194: ok 3308 -194: ok 3309 -194: ok 3310 -194: ok 3311 -194: ok 3312 -194: ok 3313 -194: ok 3314 -194: ok 3315 -194: ok 3316 -194: ok 3317 -194: ok 3318 -194: ok 3319 -194: ok 3320 -194: ok 3321 -194: ok 3322 -194: ok 3323 -194: ok 3324 -194: ok 3325 -194: ok 3326 -194: ok 3327 -194: ok 3328 -194: ok 3329 -194: ok 3330 -194: ok 3331 -194: ok 3332 -194: ok 3333 -194: ok 3334 -194: ok 3335 -194: ok 3336 -194: ok 3337 -194: ok 3338 -194: ok 3339 -194: ok 3340 -194: ok 3341 -194: ok 3342 -194: ok 3343 -194: ok 3344 -194: ok 3345 -194: ok 3346 -194: ok 3347 -194: ok 3348 -194: ok 3349 -194: ok 3350 -194: ok 3351 -194: ok 3352 -194: ok 3353 -194: ok 3354 -194: ok 3355 -194: ok 3356 -194: ok 3357 -194: ok 3358 -194: ok 3359 -194: ok 3360 -194: ok 3361 -194: ok 3362 -194: ok 3363 -194: ok 3364 -194: ok 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ok 3508 -194: ok 3509 -194: ok 3510 -194: ok 3511 -194: ok 3512 -194: ok 3513 -194: ok 3514 -194: ok 3515 -194: ok 3516 -194: ok 3517 -194: ok 3518 -194: ok 3519 -194: ok 3520 -194: ok 3521 -194: ok 3522 -194: ok 3523 -194: ok 3524 -194: ok 3525 -194: ok 3526 -194: ok 3527 -194: ok 3528 -194: ok 3529 -194: ok 3530 -194: ok 3531 -194: ok 3532 -194: ok 3533 -194: ok 3534 -194: ok 3535 -194: ok 3536 -194: ok 3537 -194: ok 3538 -194: ok 3539 -194: ok 3540 -194: ok 3541 -194: ok 3542 -194: ok 3543 -194: ok 3544 -194: ok 3545 -194: ok 3546 -194: ok 3547 -194: ok 3548 -194: ok 3549 -194: ok 3550 -194: ok 3551 -194: ok 3552 -194: ok 3553 -194: ok 3554 -194: ok 3555 -194: ok 3556 -194: ok 3557 -194: ok 3558 -194: ok 3559 -194: ok 3560 -194: ok 3561 -194: ok 3562 -194: ok 3563 -194: ok 3564 -194: ok 3565 -194: ok 3566 -194: ok 3567 -194: ok 3568 -194: ok 3569 -194: ok 3570 -194: ok 3571 -194: ok 3572 -194: ok 3573 -194: ok 3574 -194: ok 3575 -194: ok 3576 -194: ok 3577 -194: ok 3578 -194: ok 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ok 3722 -194: ok 3723 -194: ok 3724 -194: ok 3725 -194: ok 3726 -194: ok 3727 -194: ok 3728 -194: ok 3729 -194: ok 3730 -194: ok 3731 -194: ok 3732 -194: ok 3733 -194: ok 3734 -194: ok 3735 -194: ok 3736 -194: ok 3737 -194: ok 3738 -194: ok 3739 -194: ok 3740 -194: ok 3741 -194: ok 3742 -194: ok 3743 -194: ok 3744 -194: ok 3745 -194: ok 3746 -194: ok 3747 -194: ok 3748 -194: ok 3749 -194: ok 3750 -194: ok 3751 -194: ok 3752 -194: ok 3753 -194: ok 3754 -194: ok 3755 -194: ok 3756 -194: ok 3757 -194: ok 3758 -194: ok 3759 -194: ok 3760 -194: ok 3761 -194: ok 3762 -194: ok 3763 -194: ok 3764 -194: ok 3765 -194: ok 3766 -194: ok 3767 -194: ok 3768 -194: ok 3769 -194: ok 3770 -194: ok 3771 -194: ok 3772 -194: ok 3773 -194: ok 3774 -194: ok 3775 -194: ok 3776 -194: ok 3777 -194: ok 3778 -194: ok 3779 -194: ok 3780 -194: ok 3781 -194: ok 3782 -194: ok 3783 -194: ok 3784 -194: ok 3785 -194: ok 3786 -194: ok 3787 -194: ok 3788 -194: ok 3789 -194: ok 3790 -194: ok 3791 -194: ok 3792 -194: ok 3793 -194: ok 3794 -194: ok 3795 -194: ok 3796 -194: ok 3797 -194: ok 3798 -194: ok 3799 -194: ok 3800 -194: ok 3801 -194: ok 3802 -194: ok 3803 -194: ok 3804 -194: ok 3805 -194: ok 3806 -194: ok 3807 -194: ok 3808 -194: ok 3809 -194: ok 3810 -194: ok 3811 -194: ok 3812 -194: ok 3813 -194: ok 3814 -194: ok 3815 -194: ok 3816 -194: ok 3817 -194: ok 3818 -194: ok 3819 -194: ok 3820 -194: ok 3821 -194: ok 3822 -194: ok 3823 -194: ok 3824 -194: ok 3825 -194: ok 3826 -194: ok 3827 -194: ok 3828 -194: ok 3829 -194: ok 3830 -194: ok 3831 -194: ok 3832 -194: ok 3833 -194: ok 3834 -194: ok 3835 -194: ok 3836 -194: ok 3837 -194: ok 3838 -194: ok 3839 -194: ok 3840 -194: ok 3841 -194: ok 3842 -194: ok 3843 -194: ok 3844 -194: ok 3845 -194: ok 3846 -194: ok 3847 -194: ok 3848 -194: ok 3849 -194: ok 3850 -194: ok 3851 -194: ok 3852 -194: ok 3853 -194: ok 3854 -194: ok 3855 -194: ok 3856 -194: ok 3857 -194: ok 3858 -194: ok 3859 -194: ok 3860 -194: ok 3861 -194: ok 3862 -194: ok 3863 -194: ok 3864 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ok 3936 -194: ok 3937 -194: ok 3938 -194: ok 3939 -194: ok 3940 -194: ok 3941 -194: ok 3942 -194: ok 3943 -194: ok 3944 -194: ok 3945 -194: ok 3946 -194: ok 3947 -194: ok 3948 -194: ok 3949 -194: ok 3950 -194: ok 3951 -194: ok 3952 -194: ok 3953 -194: ok 3954 -194: ok 3955 -194: ok 3956 -194: ok 3957 -194: ok 3958 -194: ok 3959 -194: ok 3960 -194: ok 3961 -194: ok 3962 -194: ok 3963 -194: ok 3964 -194: ok 3965 -194: ok 3966 -194: ok 3967 -194: ok 3968 -194: ok 3969 -194: ok 3970 -194: ok 3971 -194: ok 3972 -194: ok 3973 -194: ok 3974 -194: ok 3975 -194: ok 3976 -194: ok 3977 -194: ok 3978 -194: ok 3979 -194: ok 3980 -194: ok 3981 -194: ok 3982 -194: ok 3983 -194: ok 3984 -194: ok 3985 -194: ok 3986 -194: ok 3987 -194: ok 3988 -194: ok 3989 -194: ok 3990 -194: ok 3991 -194: ok 3992 -194: ok 3993 -194: ok 3994 -194: ok 3995 -194: ok 3996 -194: ok 3997 -194: ok 3998 -194: ok 3999 -194: ok 4000 -194: ok 4001 -194: ok 4002 -194: ok 4003 -194: ok 4004 -194: ok 4005 -194: ok 4006 -194: ok 4007 -194: ok 4008 -194: ok 4009 -194: ok 4010 -194: ok 4011 -194: ok 4012 -194: ok 4013 -194: ok 4014 -194: ok 4015 -194: ok 4016 -194: ok 4017 -194: ok 4018 -194: ok 4019 -194: ok 4020 -194: ok 4021 -194: ok 4022 -194: ok 4023 -194: ok 4024 -194: ok 4025 -194: ok 4026 -194: ok 4027 -194: ok 4028 -194: ok 4029 -194: ok 4030 -194: ok 4031 -194: ok 4032 -194: ok 4033 -194: ok 4034 -194: ok 4035 -194: ok 4036 -194: ok 4037 -194: ok 4038 -194: ok 4039 -194: ok 4040 -194: ok 4041 -194: ok 4042 -194: ok 4043 -194: ok 4044 -194: ok 4045 -194: ok 4046 -194: ok 4047 -194: ok 4048 -194: ok 4049 -194: ok 4050 -194: ok 4051 -194: ok 4052 -194: ok 4053 -194: ok 4054 -194: ok 4055 -194: ok 4056 -194: ok 4057 -194: ok 4058 -194: ok 4059 -194: ok 4060 -194: ok 4061 -194: ok 4062 -194: ok 4063 -194: ok 4064 -194: ok 4065 -194: ok 4066 -194: ok 4067 -194: ok 4068 -194: ok 4069 -194: ok 4070 -194: ok 4071 -194: ok 4072 -194: ok 4073 -194: ok 4074 -194: ok 4075 -194: ok 4076 -194: ok 4077 -194: ok 4078 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ok 4150 -194: ok 4151 -194: ok 4152 -194: ok 4153 -194: ok 4154 -194: ok 4155 -194: ok 4156 -194: ok 4157 -194: ok 4158 -194: ok 4159 -194: ok 4160 -194: ok 4161 -194: ok 4162 -194: ok 4163 -194: ok 4164 -194: ok 4165 -194: ok 4166 -194: ok 4167 -194: ok 4168 -194: ok 4169 -194: ok 4170 -194: ok 4171 -194: ok 4172 -194: ok 4173 -194: ok 4174 -194: ok 4175 -194: ok 4176 -194: ok 4177 -194: ok 4178 -194: ok 4179 -194: ok 4180 -194: ok 4181 -194: ok 4182 -194: ok 4183 -194: ok 4184 -194: ok 4185 -194: ok 4186 -194: ok 4187 -194: ok 4188 -194: ok 4189 -194: ok 4190 -194: ok 4191 -194: ok 4192 -194: ok 4193 -194: ok 4194 -194: ok 4195 -194: ok 4196 -194: ok 4197 -194: ok 4198 -194: ok 4199 -194: ok 4200 -194: ok 4201 -194: ok 4202 -194: ok 4203 -194: ok 4204 -194: ok 4205 -194: ok 4206 -194: ok 4207 -194: ok 4208 -194: ok 4209 -194: ok 4210 -194: ok 4211 -194: ok 4212 -194: ok 4213 -194: ok 4214 -194: ok 4215 -194: ok 4216 -194: ok 4217 -194: ok 4218 -194: ok 4219 -194: ok 4220 -194: ok 4221 -194: ok 4222 -194: ok 4223 -194: ok 4224 -194: ok 4225 -194: ok 4226 -194: ok 4227 -194: ok 4228 -194: ok 4229 -194: ok 4230 -194: ok 4231 -194: ok 4232 -194: ok 4233 -194: ok 4234 -194: ok 4235 -194: ok 4236 -194: ok 4237 -194: ok 4238 -194: ok 4239 -194: ok 4240 -194: ok 4241 -194: ok 4242 -194: ok 4243 -194: ok 4244 -194: ok 4245 -194: ok 4246 -194: ok 4247 -194: ok 4248 -194: ok 4249 -194: ok 4250 -194: ok 4251 -194: ok 4252 -194: ok 4253 -194: ok 4254 -194: ok 4255 -194: ok 4256 -194: ok 4257 -194: ok 4258 -194: ok 4259 -194: ok 4260 -194: ok 4261 -194: ok 4262 -194: ok 4263 -194: ok 4264 -194: ok 4265 -194: ok 4266 -194: ok 4267 -194: ok 4268 -194: ok 4269 -194: ok 4270 -194: ok 4271 -194: ok 4272 -194: ok 4273 -194: ok 4274 -194: ok 4275 -194: ok 4276 -194: ok 4277 -194: ok 4278 -194: ok 4279 -194: ok 4280 -194: ok 4281 -194: ok 4282 -194: ok 4283 -194: ok 4284 -194: ok 4285 -194: ok 4286 -194: ok 4287 -194: ok 4288 -194: ok 4289 -194: ok 4290 -194: ok 4291 -194: ok 4292 -194: ok 4293 -194: ok 4294 -194: ok 4295 -194: ok 4296 -194: ok 4297 -194: ok 4298 -194: ok 4299 -194: ok 4300 -194: ok 4301 -194: ok 4302 -194: ok 4303 -194: ok 4304 -194: ok 4305 -194: ok 4306 -194: ok 4307 -194: ok 4308 -194: ok 4309 -194: ok 4310 -194: ok 4311 -194: ok 4312 -194: ok 4313 -194: ok 4314 -194: ok 4315 -194: ok 4316 -194: ok 4317 -194: ok 4318 -194: ok 4319 -194: ok 4320 -194: ok 4321 -194: ok 4322 -194: ok 4323 -194: ok 4324 -194: ok 4325 -194: ok 4326 -194: ok 4327 -194: ok 4328 -194: ok 4329 -194: ok 4330 -194: ok 4331 -194: ok 4332 -194: ok 4333 -194: ok 4334 -194: ok 4335 -194: ok 4336 -194: ok 4337 -194: ok 4338 -194: ok 4339 -194: ok 4340 -194: ok 4341 -194: ok 4342 -194: ok 4343 -194: ok 4344 -194: ok 4345 -194: ok 4346 -194: ok 4347 -194: ok 4348 -194: ok 4349 -194: ok 4350 -194: ok 4351 -194: ok 4352 -194: ok 4353 -194: ok 4354 -194: ok 4355 -194: ok 4356 -194: ok 4357 -194: ok 4358 -194: ok 4359 -194: ok 4360 -194: ok 4361 -194: ok 4362 -194: ok 4363 -194: ok 4364 -194: ok 4365 -194: ok 4366 -194: ok 4367 -194: ok 4368 -194: ok 4369 -194: ok 4370 -194: ok 4371 -194: ok 4372 -194: ok 4373 -194: ok 4374 -194: ok 4375 -194: ok 4376 -194: ok 4377 -194: ok 4378 -194: ok 4379 -194: ok 4380 -194: ok 4381 -194: ok 4382 -194: ok 4383 -194: ok 4384 -194: ok 4385 -194: ok 4386 -194: ok 4387 -194: ok 4388 -194: ok 4389 -194: ok 4390 -194: ok 4391 -194: ok 4392 -194: ok 4393 -194: ok 4394 -194: ok 4395 -194: ok 4396 -194: ok 4397 -194: ok 4398 -194: ok 4399 -194: ok 4400 -194: ok 4401 -194: ok 4402 -194: ok 4403 -194: ok 4404 -194: ok 4405 -194: ok 4406 -194: ok 4407 -194: ok 4408 -194: ok 4409 -194: ok 4410 -194: ok 4411 -194: ok 4412 -194: ok 4413 -194: ok 4414 -194: ok 4415 -194: ok 4416 -194: ok 4417 -194: ok 4418 -194: ok 4419 -194: ok 4420 -194: ok 4421 -194: ok 4422 -194: ok 4423 -194: ok 4424 -194: ok 4425 -194: ok 4426 -194: ok 4427 -194: ok 4428 -194: ok 4429 -194: ok 4430 -194: ok 4431 -194: ok 4432 -194: ok 4433 -194: ok 4434 -194: ok 4435 -194: ok 4436 -194: ok 4437 -194: ok 4438 -194: ok 4439 -194: ok 4440 -194: ok 4441 -194: ok 4442 -194: ok 4443 -194: ok 4444 -194: ok 4445 -194: ok 4446 -194: ok 4447 -194: ok 4448 -194: ok 4449 -194: ok 4450 -194: ok 4451 -194: ok 4452 -194: ok 4453 -194: ok 4454 -194: ok 4455 -194: ok 4456 -194: ok 4457 -194: ok 4458 -194: ok 4459 -194: ok 4460 -194: ok 4461 -194: ok 4462 -194: ok 4463 -194: ok 4464 -194: ok 4465 -194: ok 4466 -194: ok 4467 -194: ok 4468 -194: ok 4469 -194: ok 4470 -194: ok 4471 -194: ok 4472 -194: ok 4473 -194: ok 4474 -194: ok 4475 -194: ok 4476 -194: ok 4477 -194: ok 4478 -194: ok 4479 -194: ok 4480 -194: ok 4481 -194: ok 4482 -194: ok 4483 -194: ok 4484 -194: ok 4485 -194: ok 4486 -194: ok 4487 -194: ok 4488 -194: ok 4489 -194: ok 4490 -194: ok 4491 -194: ok 4492 -194: ok 4493 -194: ok 4494 -194: ok 4495 -194: ok 4496 -194: ok 4497 -194: ok 4498 -194: ok 4499 -194: ok 4500 -194: ok 4501 -194: ok 4502 -194: ok 4503 -194: ok 4504 -194: ok 4505 -194: ok 4506 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ok 9286 -194: ok 9287 -194: ok 9288 -194: ok 9289 -194: ok 9290 -194: ok 9291 -194: ok 9292 -194: ok 9293 -194: ok 9294 -194: ok 9295 -194: ok 9296 -194: ok 9297 -194: ok 9298 -194: ok 9299 -194: ok 9300 -194: ok 9301 -194: ok 9302 -194: ok 9303 -194: ok 9304 -194: ok 9305 -194: ok 9306 -194: ok 9307 -194: ok 9308 -194: ok 9309 -194: ok 9310 -194: ok 9311 -194: ok 9312 -194: ok 9313 -194: ok 9314 -194: ok 9315 -194: ok 9316 -194: ok 9317 -194: ok 9318 -194: ok 9319 -194: ok 9320 -194: ok 9321 -194: ok 9322 -194: ok 9323 -194: ok 9324 -194: ok 9325 -194: ok 9326 -194: ok 9327 -194: ok 9328 -194: ok 9329 -194: ok 9330 -194: ok 9331 -194: ok 9332 -194: ok 9333 -194: ok 9334 -194: ok 9335 -194: ok 9336 -194: ok 9337 -194: ok 9338 -194: ok 9339 -194: ok 9340 -194: ok 9341 -194: ok 9342 -194: ok 9343 -194: ok 9344 -194: ok 9345 -194: ok 9346 -194: ok 9347 -194: ok 9348 -194: ok 9349 -194: ok 9350 -194: ok 9351 -194: ok 9352 -194: ok 9353 -194: ok 9354 -194: ok 9355 -194: ok 9356 -194: ok 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ok 9928 -194: ok 9929 -194: ok 9930 -194: ok 9931 -194: ok 9932 -194: ok 9933 -194: ok 9934 -194: ok 9935 -194: ok 9936 -194: ok 9937 -194: ok 9938 -194: ok 9939 -194: ok 9940 -194: ok 9941 -194: ok 9942 -194: ok 9943 -194: ok 9944 -194: ok 9945 -194: ok 9946 -194: ok 9947 -194: ok 9948 -194: ok 9949 -194: ok 9950 -194: ok 9951 -194: ok 9952 -194: ok 9953 -194: ok 9954 -194: ok 9955 -194: ok 9956 -194: ok 9957 -194: ok 9958 -194: ok 9959 -194: ok 9960 -194: ok 9961 -194: ok 9962 -194: ok 9963 -194: ok 9964 -194: ok 9965 -194: ok 9966 -194: ok 9967 -194: ok 9968 -194: ok 9969 -194: ok 9970 -194: ok 9971 -194: ok 9972 -194: ok 9973 -194: ok 9974 -194: ok 9975 -194: ok 9976 -194: ok 9977 -194: ok 9978 -194: ok 9979 -194: ok 9980 -194: ok 9981 -194: ok 9982 -194: ok 9983 -194: ok 9984 -194: ok 9985 -194: ok 9986 -194: ok 9987 -194: ok 9988 -194: ok 9989 -194: ok 9990 -194: ok 9991 -194: ok 9992 -194: ok 9993 -194: ok 9994 -194: ok 9995 -194: ok 9996 -194: ok 9997 -194: ok 9998 -194: ok 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ok 10066 -194: ok 10067 -194: ok 10068 -194: ok 10069 -194: ok 10070 -194: ok 10071 -194: ok 10072 -194: ok 10073 -194: ok 10074 -194: ok 10075 -194: ok 10076 -194: ok 10077 -194: ok 10078 -194: ok 10079 -194: ok 10080 -194: ok 10081 -194: ok 10082 -194: ok 10083 -194: ok 10084 -194: ok 10085 -194: ok 10086 -194: ok 10087 -194: ok 10088 -194: ok 10089 -194: ok 10090 -194: ok 10091 -194: ok 10092 -194: ok 10093 -194: ok 10094 -194: ok 10095 -194: ok 10096 -194: ok 10097 -194: ok 10098 -194: ok 10099 -194: ok 10100 -194: ok 10101 -194: ok 10102 -194: ok 10103 -194: ok 10104 -194: ok 10105 -194: ok 10106 -194: ok 10107 -194: ok 10108 -194: ok 10109 -194: ok 10110 -194: ok 10111 -194: ok 10112 -194: ok 10113 -194: ok 10114 -194: ok 10115 -194: ok 10116 -194: ok 10117 -194: ok 10118 -194: ok 10119 -194: ok 10120 -194: ok 10121 -194: ok 10122 -194: ok 10123 -194: ok 10124 -194: ok 10125 -194: ok 10126 -194: ok 10127 -194: ok 10128 -194: ok 10129 -194: ok 10130 -194: ok 10131 -194: ok 10132 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10199 -194: ok 10200 -194: ok 10201 -194: ok 10202 -194: ok 10203 -194: ok 10204 -194: ok 10205 -194: ok 10206 -194: ok 10207 -194: ok 10208 -194: ok 10209 -194: ok 10210 -194: ok 10211 -194: ok 10212 -194: ok 10213 -194: ok 10214 -194: ok 10215 -194: ok 10216 -194: ok 10217 -194: ok 10218 -194: ok 10219 -194: ok 10220 -194: ok 10221 -194: ok 10222 -194: ok 10223 -194: ok 10224 -194: ok 10225 -194: ok 10226 -194: ok 10227 -194: ok 10228 -194: ok 10229 -194: ok 10230 -194: ok 10231 -194: ok 10232 -194: ok 10233 -194: ok 10234 -194: ok 10235 -194: ok 10236 -194: ok 10237 -194: ok 10238 -194: ok 10239 -194: ok 10240 -194: ok 10241 -194: ok 10242 -194: ok 10243 -194: ok 10244 -194: ok 10245 -194: ok 10246 -194: ok 10247 -194: ok 10248 -194: ok 10249 -194: ok 10250 -194: ok 10251 -194: ok 10252 -194: ok 10253 -194: ok 10254 -194: ok 10255 -194: ok 10256 -194: ok 10257 -194: ok 10258 -194: ok 10259 -194: ok 10260 -194: ok 10261 -194: ok 10262 -194: ok 10263 -194: ok 10264 -194: ok 10265 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10332 -194: ok 10333 -194: ok 10334 -194: ok 10335 -194: ok 10336 -194: ok 10337 -194: ok 10338 -194: ok 10339 -194: ok 10340 -194: ok 10341 -194: ok 10342 -194: ok 10343 -194: ok 10344 -194: ok 10345 -194: ok 10346 -194: ok 10347 -194: ok 10348 -194: ok 10349 -194: ok 10350 -194: ok 10351 -194: ok 10352 -194: ok 10353 -194: ok 10354 -194: ok 10355 -194: ok 10356 -194: ok 10357 -194: ok 10358 -194: ok 10359 -194: ok 10360 -194: ok 10361 -194: ok 10362 -194: ok 10363 -194: ok 10364 -194: ok 10365 -194: ok 10366 -194: ok 10367 -194: ok 10368 -194: ok 10369 -194: ok 10370 -194: ok 10371 -194: ok 10372 -194: ok 10373 -194: ok 10374 -194: ok 10375 -194: ok 10376 -194: ok 10377 -194: ok 10378 -194: ok 10379 -194: ok 10380 -194: ok 10381 -194: ok 10382 -194: ok 10383 -194: ok 10384 -194: ok 10385 -194: ok 10386 -194: ok 10387 -194: ok 10388 -194: ok 10389 -194: ok 10390 -194: ok 10391 -194: ok 10392 -194: ok 10393 -194: ok 10394 -194: ok 10395 -194: ok 10396 -194: ok 10397 -194: ok 10398 -194: ok 10399 -194: ok 10400 -194: ok 10401 -194: ok 10402 -194: ok 10403 -194: ok 10404 -194: ok 10405 -194: ok 10406 -194: ok 10407 -194: ok 10408 -194: ok 10409 -194: ok 10410 -194: ok 10411 -194: ok 10412 -194: ok 10413 -194: ok 10414 -194: ok 10415 -194: ok 10416 -194: ok 10417 -194: ok 10418 -194: ok 10419 -194: ok 10420 -194: ok 10421 -194: ok 10422 -194: ok 10423 -194: ok 10424 -194: ok 10425 -194: ok 10426 -194: ok 10427 -194: ok 10428 -194: ok 10429 -194: ok 10430 -194: ok 10431 -194: ok 10432 -194: ok 10433 -194: ok 10434 -194: ok 10435 -194: ok 10436 -194: ok 10437 -194: ok 10438 -194: ok 10439 -194: ok 10440 -194: ok 10441 -194: ok 10442 -194: ok 10443 -194: ok 10444 -194: ok 10445 -194: ok 10446 -194: ok 10447 -194: ok 10448 -194: ok 10449 -194: ok 10450 -194: ok 10451 -194: ok 10452 -194: ok 10453 -194: ok 10454 -194: ok 10455 -194: ok 10456 -194: ok 10457 -194: ok 10458 -194: ok 10459 -194: ok 10460 -194: ok 10461 -194: ok 10462 -194: ok 10463 -194: ok 10464 -194: ok 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12593 -194: ok 12594 -194: ok 12595 -194: ok 12596 -194: ok 12597 -194: ok 12598 -194: ok 12599 -194: ok 12600 -194: ok 12601 -194: ok 12602 -194: ok 12603 -194: ok 12604 -194: ok 12605 -194: ok 12606 -194: ok 12607 -194: ok 12608 -194: ok 12609 -194: ok 12610 -194: ok 12611 -194: ok 12612 -194: ok 12613 -194: ok 12614 -194: ok 12615 -194: ok 12616 -194: ok 12617 -194: ok 12618 -194: ok 12619 -194: ok 12620 -194: ok 12621 -194: ok 12622 -194: ok 12623 -194: ok 12624 -194: ok 12625 -194: ok 12626 -194: ok 12627 -194: ok 12628 -194: ok 12629 -194: ok 12630 -194: ok 12631 -194: ok 12632 -194: ok 12633 -194: ok 12634 -194: ok 12635 -194: ok 12636 -194: ok 12637 -194: ok 12638 -194: ok 12639 -194: ok 12640 -194: ok 12641 -194: ok 12642 -194: ok 12643 -194: ok 12644 -194: ok 12645 -194: ok 12646 -194: ok 12647 -194: ok 12648 -194: ok 12649 -194: ok 12650 -194: ok 12651 -194: ok 12652 -194: ok 12653 -194: ok 12654 -194: ok 12655 -194: ok 12656 -194: ok 12657 -194: ok 12658 -194: ok 12659 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14189 -194: ok 14190 -194: ok 14191 -194: ok 14192 -194: ok 14193 -194: ok 14194 -194: ok 14195 -194: ok 14196 -194: ok 14197 -194: ok 14198 -194: ok 14199 -194: ok 14200 -194: ok 14201 -194: ok 14202 -194: ok 14203 -194: ok 14204 -194: ok 14205 -194: ok 14206 -194: ok 14207 -194: ok 14208 -194: ok 14209 -194: ok 14210 -194: ok 14211 -194: ok 14212 -194: ok 14213 -194: ok 14214 -194: ok 14215 -194: ok 14216 -194: ok 14217 -194: ok 14218 -194: ok 14219 -194: ok 14220 -194: ok 14221 -194: ok 14222 -194: ok 14223 -194: ok 14224 -194: ok 14225 -194: ok 14226 -194: ok 14227 -194: ok 14228 -194: ok 14229 -194: ok 14230 -194: ok 14231 -194: ok 14232 -194: ok 14233 -194: ok 14234 -194: ok 14235 -194: ok 14236 -194: ok 14237 -194: ok 14238 -194: ok 14239 -194: ok 14240 -194: ok 14241 -194: ok 14242 -194: ok 14243 -194: ok 14244 -194: ok 14245 -194: ok 14246 -194: ok 14247 -194: ok 14248 -194: ok 14249 -194: ok 14250 -194: ok 14251 -194: ok 14252 -194: ok 14253 -194: ok 14254 -194: ok 14255 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14322 -194: ok 14323 -194: ok 14324 -194: ok 14325 -194: ok 14326 -194: ok 14327 -194: ok 14328 -194: ok 14329 -194: ok 14330 -194: ok 14331 -194: ok 14332 -194: ok 14333 -194: ok 14334 -194: ok 14335 -194: ok 14336 -194: ok 14337 -194: ok 14338 -194: ok 14339 -194: ok 14340 -194: ok 14341 -194: ok 14342 -194: ok 14343 -194: ok 14344 -194: ok 14345 -194: ok 14346 -194: ok 14347 -194: ok 14348 -194: ok 14349 -194: ok 14350 -194: ok 14351 -194: ok 14352 -194: ok 14353 -194: ok 14354 -194: ok 14355 -194: ok 14356 -194: ok 14357 -194: ok 14358 -194: ok 14359 -194: ok 14360 -194: ok 14361 -194: ok 14362 -194: ok 14363 -194: ok 14364 -194: ok 14365 -194: ok 14366 -194: ok 14367 -194: ok 14368 -194: ok 14369 -194: ok 14370 -194: ok 14371 -194: ok 14372 -194: ok 14373 -194: ok 14374 -194: ok 14375 -194: ok 14376 -194: ok 14377 -194: ok 14378 -194: ok 14379 -194: ok 14380 -194: ok 14381 -194: ok 14382 -194: ok 14383 -194: ok 14384 -194: ok 14385 -194: ok 14386 -194: ok 14387 -194: ok 14388 -194: ok 14389 -194: ok 14390 -194: ok 14391 -194: ok 14392 -194: ok 14393 -194: ok 14394 -194: ok 14395 -194: ok 14396 -194: ok 14397 -194: ok 14398 -194: ok 14399 -194: ok 14400 -194: ok 14401 -194: ok 14402 -194: ok 14403 -194: ok 14404 -194: ok 14405 -194: ok 14406 -194: ok 14407 -194: ok 14408 -194: ok 14409 -194: ok 14410 -194: ok 14411 -194: ok 14412 -194: ok 14413 -194: ok 14414 -194: ok 14415 -194: ok 14416 -194: ok 14417 -194: ok 14418 -194: ok 14419 -194: ok 14420 -194: ok 14421 -194: ok 14422 -194: ok 14423 -194: ok 14424 -194: ok 14425 -194: ok 14426 -194: ok 14427 -194: ok 14428 -194: ok 14429 -194: ok 14430 -194: ok 14431 -194: ok 14432 -194: ok 14433 -194: ok 14434 -194: ok 14435 -194: ok 14436 -194: ok 14437 -194: ok 14438 -194: ok 14439 -194: ok 14440 -194: ok 14441 -194: ok 14442 -194: ok 14443 -194: ok 14444 -194: ok 14445 -194: ok 14446 -194: ok 14447 -194: ok 14448 -194: ok 14449 -194: ok 14450 -194: ok 14451 -194: ok 14452 -194: ok 14453 -194: ok 14454 -194: ok 14455 -194: ok 14456 -194: ok 14457 -194: ok 14458 -194: ok 14459 -194: ok 14460 -194: ok 14461 -194: ok 14462 -194: ok 14463 -194: ok 14464 -194: ok 14465 -194: ok 14466 -194: ok 14467 -194: ok 14468 -194: ok 14469 -194: ok 14470 -194: ok 14471 -194: ok 14472 -194: ok 14473 -194: ok 14474 -194: ok 14475 -194: ok 14476 -194: ok 14477 -194: ok 14478 -194: ok 14479 -194: ok 14480 -194: ok 14481 -194: ok 14482 -194: ok 14483 -194: ok 14484 -194: ok 14485 -194: ok 14486 -194: ok 14487 -194: ok 14488 -194: ok 14489 -194: ok 14490 -194: ok 14491 -194: ok 14492 -194: ok 14493 -194: ok 14494 -194: ok 14495 -194: ok 14496 -194: ok 14497 -194: ok 14498 -194: ok 14499 -194: ok 14500 -194: ok 14501 -194: ok 14502 -194: ok 14503 -194: ok 14504 -194: ok 14505 -194: ok 14506 -194: ok 14507 -194: ok 14508 -194: ok 14509 -194: ok 14510 -194: ok 14511 -194: ok 14512 -194: ok 14513 -194: ok 14514 -194: ok 14515 -194: ok 14516 -194: ok 14517 -194: ok 14518 -194: ok 14519 -194: ok 14520 -194: ok 14521 -194: ok 14522 -194: ok 14523 -194: ok 14524 -194: ok 14525 -194: ok 14526 -194: ok 14527 -194: ok 14528 -194: ok 14529 -194: ok 14530 -194: ok 14531 -194: ok 14532 -194: ok 14533 -194: ok 14534 -194: ok 14535 -194: ok 14536 -194: ok 14537 -194: ok 14538 -194: ok 14539 -194: ok 14540 -194: ok 14541 -194: ok 14542 -194: ok 14543 -194: ok 14544 -194: ok 14545 -194: ok 14546 -194: ok 14547 -194: ok 14548 -194: ok 14549 -194: ok 14550 -194: ok 14551 -194: ok 14552 -194: ok 14553 -194: ok 14554 -194: ok 14555 -194: ok 14556 -194: ok 14557 -194: ok 14558 -194: ok 14559 -194: ok 14560 -194: ok 14561 -194: ok 14562 -194: ok 14563 -194: ok 14564 -194: ok 14565 -194: ok 14566 -194: ok 14567 -194: ok 14568 -194: ok 14569 -194: ok 14570 -194: ok 14571 -194: ok 14572 -194: ok 14573 -194: ok 14574 -194: ok 14575 -194: ok 14576 -194: ok 14577 -194: ok 14578 -194: ok 14579 -194: ok 14580 -194: ok 14581 -194: ok 14582 -194: ok 14583 -194: ok 14584 -194: ok 14585 -194: ok 14586 -194: ok 14587 -194: ok 14588 -194: ok 14589 -194: ok 14590 -194: ok 14591 -194: ok 14592 -194: ok 14593 -194: ok 14594 -194: ok 14595 -194: ok 14596 -194: ok 14597 -194: ok 14598 -194: ok 14599 -194: ok 14600 -194: ok 14601 -194: ok 14602 -194: ok 14603 -194: ok 14604 -194: ok 14605 -194: ok 14606 -194: ok 14607 -194: ok 14608 -194: ok 14609 -194: ok 14610 -194: ok 14611 -194: ok 14612 -194: ok 14613 -194: ok 14614 -194: ok 14615 -194: ok 14616 -194: ok 14617 -194: ok 14618 -194: ok 14619 -194: ok 14620 -194: ok 14621 -194: ok 14622 -194: ok 14623 -194: ok 14624 -194: ok 14625 -194: ok 14626 -194: ok 14627 -194: ok 14628 -194: ok 14629 -194: ok 14630 -194: ok 14631 -194: ok 14632 -194: ok 14633 -194: ok 14634 -194: ok 14635 -194: ok 14636 -194: ok 14637 -194: ok 14638 -194: ok 14639 -194: ok 14640 -194: ok 14641 -194: ok 14642 -194: ok 14643 -194: ok 14644 -194: ok 14645 -194: ok 14646 -194: ok 14647 -194: ok 14648 -194: ok 14649 -194: ok 14650 -194: ok 14651 -194: ok 14652 -194: ok 14653 -194: ok 14654 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14721 -194: ok 14722 -194: ok 14723 -194: ok 14724 -194: ok 14725 -194: ok 14726 -194: ok 14727 -194: ok 14728 -194: ok 14729 -194: ok 14730 -194: ok 14731 -194: ok 14732 -194: ok 14733 -194: ok 14734 -194: ok 14735 -194: ok 14736 -194: ok 14737 -194: ok 14738 -194: ok 14739 -194: ok 14740 -194: ok 14741 -194: ok 14742 -194: ok 14743 -194: ok 14744 -194: ok 14745 -194: ok 14746 -194: ok 14747 -194: ok 14748 -194: ok 14749 -194: ok 14750 -194: ok 14751 -194: ok 14752 -194: ok 14753 -194: ok 14754 -194: ok 14755 -194: ok 14756 -194: ok 14757 -194: ok 14758 -194: ok 14759 -194: ok 14760 -194: ok 14761 -194: ok 14762 -194: ok 14763 -194: ok 14764 -194: ok 14765 -194: ok 14766 -194: ok 14767 -194: ok 14768 -194: ok 14769 -194: ok 14770 -194: ok 14771 -194: ok 14772 -194: ok 14773 -194: ok 14774 -194: ok 14775 -194: ok 14776 -194: ok 14777 -194: ok 14778 -194: ok 14779 -194: ok 14780 -194: ok 14781 -194: ok 14782 -194: ok 14783 -194: ok 14784 -194: ok 14785 -194: ok 14786 -194: ok 14787 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14854 -194: ok 14855 -194: ok 14856 -194: ok 14857 -194: ok 14858 -194: ok 14859 -194: ok 14860 -194: ok 14861 -194: ok 14862 -194: ok 14863 -194: ok 14864 -194: ok 14865 -194: ok 14866 -194: ok 14867 -194: ok 14868 -194: ok 14869 -194: ok 14870 -194: ok 14871 -194: ok 14872 -194: ok 14873 -194: ok 14874 -194: ok 14875 -194: ok 14876 -194: ok 14877 -194: ok 14878 -194: ok 14879 -194: ok 14880 -194: ok 14881 -194: ok 14882 -194: ok 14883 -194: ok 14884 -194: ok 14885 -194: ok 14886 -194: ok 14887 -194: ok 14888 -194: ok 14889 -194: ok 14890 -194: ok 14891 -194: ok 14892 -194: ok 14893 -194: ok 14894 -194: ok 14895 -194: ok 14896 -194: ok 14897 -194: ok 14898 -194: ok 14899 -194: ok 14900 -194: ok 14901 -194: ok 14902 -194: ok 14903 -194: ok 14904 -194: ok 14905 -194: ok 14906 -194: ok 14907 -194: ok 14908 -194: ok 14909 -194: ok 14910 -194: ok 14911 -194: ok 14912 -194: ok 14913 -194: ok 14914 -194: ok 14915 -194: ok 14916 -194: ok 14917 -194: ok 14918 -194: ok 14919 -194: ok 14920 -194: ok 14921 -194: ok 14922 -194: ok 14923 -194: ok 14924 -194: ok 14925 -194: ok 14926 -194: ok 14927 -194: ok 14928 -194: ok 14929 -194: ok 14930 -194: ok 14931 -194: ok 14932 -194: ok 14933 -194: ok 14934 -194: ok 14935 -194: ok 14936 -194: ok 14937 -194: ok 14938 -194: ok 14939 -194: ok 14940 -194: ok 14941 -194: ok 14942 -194: ok 14943 -194: ok 14944 -194: ok 14945 -194: ok 14946 -194: ok 14947 -194: ok 14948 -194: ok 14949 -194: ok 14950 -194: ok 14951 -194: ok 14952 -194: ok 14953 -194: ok 14954 -194: ok 14955 -194: ok 14956 -194: ok 14957 -194: ok 14958 -194: ok 14959 -194: ok 14960 -194: ok 14961 -194: ok 14962 -194: ok 14963 -194: ok 14964 -194: ok 14965 -194: ok 14966 -194: ok 14967 -194: ok 14968 -194: ok 14969 -194: ok 14970 -194: ok 14971 -194: ok 14972 -194: ok 14973 -194: ok 14974 -194: ok 14975 -194: ok 14976 -194: ok 14977 -194: ok 14978 -194: ok 14979 -194: ok 14980 -194: ok 14981 -194: ok 14982 -194: ok 14983 -194: ok 14984 -194: ok 14985 -194: ok 14986 -194: ok 14987 -194: ok 14988 -194: ok 14989 -194: ok 14990 -194: ok 14991 -194: ok 14992 -194: ok 14993 -194: ok 14994 -194: ok 14995 -194: ok 14996 -194: ok 14997 -194: ok 14998 -194: ok 14999 -194: ok 15000 -194: # math: passed testBasics_vector3 -194: # math: entering testBasics_matrix3x3 -194: ok 15001 -194: ok 15002 -194: ok 15003 -194: ok 15004 -194: ok 15005 -194: ok 15006 -194: ok 15007 -194: ok 15008 -194: ok 15009 -194: ok 15010 -194: ok 15011 -194: ok 15012 -194: ok 15013 -194: ok 15014 -194: ok 15015 -194: ok 15016 -194: ok 15017 -194: ok 15018 -194: ok 15019 -194: ok 15020 -194: ok 15021 -194: ok 15022 -194: ok 15023 -194: ok 15024 -194: ok 15025 -194: ok 15026 -194: ok 15027 -194: ok 15028 -194: ok 15029 -194: ok 15030 -194: ok 15031 -194: ok 15032 -194: ok 15033 -194: ok 15034 -194: ok 15035 -194: ok 15036 -194: ok 15037 -194: ok 15038 -194: ok 15039 -194: ok 15040 -194: ok 15041 -194: ok 15042 -194: ok 15043 -194: ok 15044 -194: ok 15045 -194: ok 15046 -194: ok 15047 -194: ok 15048 -194: ok 15049 -194: ok 15050 -194: ok 15051 -194: ok 15052 -194: ok 15053 -194: ok 15054 -194: ok 15055 -194: ok 15056 -194: ok 15057 -194: ok 15058 -194: ok 15059 -194: ok 15060 -194: ok 15061 -194: ok 15062 -194: ok 15063 -194: ok 15064 -194: ok 15065 -194: ok 15066 -194: ok 15067 -194: ok 15068 -194: ok 15069 -194: ok 15070 -194: ok 15071 -194: ok 15072 -194: ok 15073 -194: ok 15074 -194: ok 15075 -194: ok 15076 -194: ok 15077 -194: ok 15078 -194: ok 15079 -194: ok 15080 -194: ok 15081 -194: ok 15082 -194: ok 15083 -194: ok 15084 -194: ok 15085 -194: ok 15086 -194: ok 15087 -194: ok 15088 -194: ok 15089 -194: ok 15090 -194: ok 15091 -194: ok 15092 -194: ok 15093 -194: ok 15094 -194: ok 15095 -194: ok 15096 -194: ok 15097 -194: ok 15098 -194: ok 15099 -194: ok 15100 -194: ok 15101 -194: ok 15102 -194: ok 15103 -194: ok 15104 -194: ok 15105 -194: ok 15106 -194: ok 15107 -194: ok 15108 -194: ok 15109 -194: ok 15110 -194: ok 15111 -194: ok 15112 -194: ok 15113 -194: ok 15114 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15181 -194: ok 15182 -194: ok 15183 -194: ok 15184 -194: ok 15185 -194: ok 15186 -194: ok 15187 -194: ok 15188 -194: ok 15189 -194: ok 15190 -194: ok 15191 -194: ok 15192 -194: ok 15193 -194: ok 15194 -194: ok 15195 -194: ok 15196 -194: ok 15197 -194: ok 15198 -194: ok 15199 -194: ok 15200 -194: ok 15201 -194: ok 15202 -194: ok 15203 -194: ok 15204 -194: ok 15205 -194: ok 15206 -194: ok 15207 -194: ok 15208 -194: ok 15209 -194: ok 15210 -194: ok 15211 -194: ok 15212 -194: ok 15213 -194: ok 15214 -194: ok 15215 -194: ok 15216 -194: ok 15217 -194: ok 15218 -194: ok 15219 -194: ok 15220 -194: ok 15221 -194: ok 15222 -194: ok 15223 -194: ok 15224 -194: ok 15225 -194: ok 15226 -194: ok 15227 -194: ok 15228 -194: ok 15229 -194: ok 15230 -194: ok 15231 -194: ok 15232 -194: ok 15233 -194: ok 15234 -194: ok 15235 -194: ok 15236 -194: ok 15237 -194: ok 15238 -194: ok 15239 -194: ok 15240 -194: ok 15241 -194: ok 15242 -194: ok 15243 -194: ok 15244 -194: ok 15245 -194: ok 15246 -194: ok 15247 -194: ok 15248 -194: ok 15249 -194: ok 15250 -194: ok 15251 -194: ok 15252 -194: ok 15253 -194: ok 15254 -194: ok 15255 -194: ok 15256 -194: ok 15257 -194: ok 15258 -194: ok 15259 -194: ok 15260 -194: ok 15261 -194: ok 15262 -194: ok 15263 -194: ok 15264 -194: ok 15265 -194: ok 15266 -194: ok 15267 -194: ok 15268 -194: ok 15269 -194: ok 15270 -194: ok 15271 -194: ok 15272 -194: ok 15273 -194: ok 15274 -194: ok 15275 -194: ok 15276 -194: ok 15277 -194: ok 15278 -194: ok 15279 -194: ok 15280 -194: ok 15281 -194: ok 15282 -194: ok 15283 -194: ok 15284 -194: ok 15285 -194: ok 15286 -194: ok 15287 -194: ok 15288 -194: ok 15289 -194: ok 15290 -194: ok 15291 -194: ok 15292 -194: ok 15293 -194: ok 15294 -194: ok 15295 -194: ok 15296 -194: ok 15297 -194: ok 15298 -194: ok 15299 -194: ok 15300 -194: ok 15301 -194: ok 15302 -194: ok 15303 -194: ok 15304 -194: ok 15305 -194: ok 15306 -194: ok 15307 -194: ok 15308 -194: ok 15309 -194: ok 15310 -194: ok 15311 -194: ok 15312 -194: ok 15313 -194: ok 15314 -194: ok 15315 -194: ok 15316 -194: ok 15317 -194: ok 15318 -194: ok 15319 -194: ok 15320 -194: ok 15321 -194: ok 15322 -194: ok 15323 -194: ok 15324 -194: ok 15325 -194: ok 15326 -194: ok 15327 -194: ok 15328 -194: ok 15329 -194: ok 15330 -194: ok 15331 -194: ok 15332 -194: ok 15333 -194: ok 15334 -194: ok 15335 -194: ok 15336 -194: ok 15337 -194: ok 15338 -194: ok 15339 -194: ok 15340 -194: ok 15341 -194: ok 15342 -194: ok 15343 -194: ok 15344 -194: ok 15345 -194: ok 15346 -194: ok 15347 -194: ok 15348 -194: ok 15349 -194: ok 15350 -194: ok 15351 -194: ok 15352 -194: ok 15353 -194: ok 15354 -194: ok 15355 -194: ok 15356 -194: ok 15357 -194: ok 15358 -194: ok 15359 -194: ok 15360 -194: ok 15361 -194: ok 15362 -194: ok 15363 -194: ok 15364 -194: ok 15365 -194: ok 15366 -194: ok 15367 -194: ok 15368 -194: ok 15369 -194: ok 15370 -194: ok 15371 -194: ok 15372 -194: ok 15373 -194: ok 15374 -194: ok 15375 -194: ok 15376 -194: ok 15377 -194: ok 15378 -194: ok 15379 -194: ok 15380 -194: ok 15381 -194: ok 15382 -194: ok 15383 -194: ok 15384 -194: ok 15385 -194: ok 15386 -194: ok 15387 -194: ok 15388 -194: ok 15389 -194: ok 15390 -194: ok 15391 -194: ok 15392 -194: ok 15393 -194: ok 15394 -194: ok 15395 -194: ok 15396 -194: ok 15397 -194: ok 15398 -194: ok 15399 -194: ok 15400 -194: ok 15401 -194: ok 15402 -194: ok 15403 -194: ok 15404 -194: ok 15405 -194: ok 15406 -194: ok 15407 -194: ok 15408 -194: ok 15409 -194: ok 15410 -194: ok 15411 -194: ok 15412 -194: ok 15413 -194: ok 15414 -194: ok 15415 -194: ok 15416 -194: ok 15417 -194: ok 15418 -194: ok 15419 -194: ok 15420 -194: ok 15421 -194: ok 15422 -194: ok 15423 -194: ok 15424 -194: ok 15425 -194: ok 15426 -194: ok 15427 -194: ok 15428 -194: ok 15429 -194: ok 15430 -194: ok 15431 -194: ok 15432 -194: ok 15433 -194: ok 15434 -194: ok 15435 -194: ok 15436 -194: ok 15437 -194: ok 15438 -194: ok 15439 -194: ok 15440 -194: ok 15441 -194: ok 15442 -194: ok 15443 -194: ok 15444 -194: ok 15445 -194: ok 15446 -194: ok 15447 -194: ok 15448 -194: ok 15449 -194: ok 15450 -194: ok 15451 -194: ok 15452 -194: ok 15453 -194: ok 15454 -194: ok 15455 -194: ok 15456 -194: ok 15457 -194: ok 15458 -194: ok 15459 -194: ok 15460 -194: ok 15461 -194: ok 15462 -194: ok 15463 -194: ok 15464 -194: ok 15465 -194: ok 15466 -194: ok 15467 -194: ok 15468 -194: ok 15469 -194: ok 15470 -194: ok 15471 -194: ok 15472 -194: ok 15473 -194: ok 15474 -194: ok 15475 -194: ok 15476 -194: ok 15477 -194: ok 15478 -194: ok 15479 -194: ok 15480 -194: ok 15481 -194: ok 15482 -194: ok 15483 -194: ok 15484 -194: ok 15485 -194: ok 15486 -194: ok 15487 -194: ok 15488 -194: ok 15489 -194: ok 15490 -194: ok 15491 -194: ok 15492 -194: ok 15493 -194: ok 15494 -194: ok 15495 -194: ok 15496 -194: ok 15497 -194: ok 15498 -194: ok 15499 -194: ok 15500 -194: ok 15501 -194: ok 15502 -194: ok 15503 -194: ok 15504 -194: ok 15505 -194: ok 15506 -194: ok 15507 -194: ok 15508 -194: ok 15509 -194: ok 15510 -194: ok 15511 -194: ok 15512 -194: ok 15513 -194: ok 15514 -194: ok 15515 -194: ok 15516 -194: ok 15517 -194: ok 15518 -194: ok 15519 -194: ok 15520 -194: ok 15521 -194: ok 15522 -194: ok 15523 -194: ok 15524 -194: ok 15525 -194: ok 15526 -194: ok 15527 -194: ok 15528 -194: ok 15529 -194: ok 15530 -194: ok 15531 -194: ok 15532 -194: ok 15533 -194: ok 15534 -194: ok 15535 -194: ok 15536 -194: ok 15537 -194: ok 15538 -194: ok 15539 -194: ok 15540 -194: ok 15541 -194: ok 15542 -194: ok 15543 -194: ok 15544 -194: ok 15545 -194: ok 15546 -194: ok 15547 -194: ok 15548 -194: ok 15549 -194: ok 15550 -194: ok 15551 -194: ok 15552 -194: ok 15553 -194: ok 15554 -194: ok 15555 -194: ok 15556 -194: ok 15557 -194: ok 15558 -194: ok 15559 -194: ok 15560 -194: ok 15561 -194: ok 15562 -194: ok 15563 -194: ok 15564 -194: ok 15565 -194: ok 15566 -194: ok 15567 -194: ok 15568 -194: ok 15569 -194: ok 15570 -194: ok 15571 -194: ok 15572 -194: ok 15573 -194: ok 15574 -194: ok 15575 -194: ok 15576 -194: ok 15577 -194: ok 15578 -194: ok 15579 -194: ok 15580 -194: ok 15581 -194: ok 15582 -194: ok 15583 -194: ok 15584 -194: ok 15585 -194: ok 15586 -194: ok 15587 -194: ok 15588 -194: ok 15589 -194: ok 15590 -194: ok 15591 -194: ok 15592 -194: ok 15593 -194: ok 15594 -194: ok 15595 -194: ok 15596 -194: ok 15597 -194: ok 15598 -194: ok 15599 -194: ok 15600 -194: ok 15601 -194: ok 15602 -194: ok 15603 -194: ok 15604 -194: ok 15605 -194: ok 15606 -194: ok 15607 -194: ok 15608 -194: ok 15609 -194: ok 15610 -194: ok 15611 -194: ok 15612 -194: ok 15613 -194: ok 15614 -194: ok 15615 -194: ok 15616 -194: ok 15617 -194: ok 15618 -194: ok 15619 -194: ok 15620 -194: ok 15621 -194: ok 15622 -194: ok 15623 -194: ok 15624 -194: ok 15625 -194: ok 15626 -194: ok 15627 -194: ok 15628 -194: ok 15629 -194: ok 15630 -194: ok 15631 -194: ok 15632 -194: ok 15633 -194: ok 15634 -194: ok 15635 -194: ok 15636 -194: ok 15637 -194: ok 15638 -194: ok 15639 -194: ok 15640 -194: ok 15641 -194: ok 15642 -194: ok 15643 -194: ok 15644 -194: ok 15645 -194: ok 15646 -194: ok 15647 -194: ok 15648 -194: ok 15649 -194: ok 15650 -194: ok 15651 -194: ok 15652 -194: ok 15653 -194: ok 15654 -194: ok 15655 -194: ok 15656 -194: ok 15657 -194: ok 15658 -194: ok 15659 -194: ok 15660 -194: ok 15661 -194: ok 15662 -194: ok 15663 -194: ok 15664 -194: ok 15665 -194: ok 15666 -194: ok 15667 -194: ok 15668 -194: ok 15669 -194: ok 15670 -194: ok 15671 -194: ok 15672 -194: ok 15673 -194: ok 15674 -194: ok 15675 -194: ok 15676 -194: ok 15677 -194: ok 15678 -194: ok 15679 -194: ok 15680 -194: ok 15681 -194: ok 15682 -194: ok 15683 -194: ok 15684 -194: ok 15685 -194: ok 15686 -194: ok 15687 -194: ok 15688 -194: ok 15689 -194: ok 15690 -194: ok 15691 -194: ok 15692 -194: ok 15693 -194: ok 15694 -194: ok 15695 -194: ok 15696 -194: ok 15697 -194: ok 15698 -194: ok 15699 -194: ok 15700 -194: ok 15701 -194: ok 15702 -194: ok 15703 -194: ok 15704 -194: ok 15705 -194: ok 15706 -194: ok 15707 -194: ok 15708 -194: ok 15709 -194: ok 15710 -194: ok 15711 -194: ok 15712 -194: ok 15713 -194: ok 15714 -194: ok 15715 -194: ok 15716 -194: ok 15717 -194: ok 15718 -194: ok 15719 -194: ok 15720 -194: ok 15721 -194: ok 15722 -194: ok 15723 -194: ok 15724 -194: ok 15725 -194: ok 15726 -194: ok 15727 -194: ok 15728 -194: ok 15729 -194: ok 15730 -194: ok 15731 -194: ok 15732 -194: ok 15733 -194: ok 15734 -194: ok 15735 -194: ok 15736 -194: ok 15737 -194: ok 15738 -194: ok 15739 -194: ok 15740 -194: ok 15741 -194: ok 15742 -194: ok 15743 -194: ok 15744 -194: ok 15745 -194: ok 15746 -194: ok 15747 -194: ok 15748 -194: ok 15749 -194: ok 15750 -194: ok 15751 -194: ok 15752 -194: ok 15753 -194: ok 15754 -194: ok 15755 -194: ok 15756 -194: ok 15757 -194: ok 15758 -194: ok 15759 -194: ok 15760 -194: ok 15761 -194: ok 15762 -194: ok 15763 -194: ok 15764 -194: ok 15765 -194: ok 15766 -194: ok 15767 -194: ok 15768 -194: ok 15769 -194: ok 15770 -194: ok 15771 -194: ok 15772 -194: ok 15773 -194: ok 15774 -194: ok 15775 -194: ok 15776 -194: ok 15777 -194: ok 15778 -194: ok 15779 -194: ok 15780 -194: ok 15781 -194: ok 15782 -194: ok 15783 -194: ok 15784 -194: ok 15785 -194: ok 15786 -194: ok 15787 -194: ok 15788 -194: ok 15789 -194: ok 15790 -194: ok 15791 -194: ok 15792 -194: ok 15793 -194: ok 15794 -194: ok 15795 -194: ok 15796 -194: ok 15797 -194: ok 15798 -194: ok 15799 -194: ok 15800 -194: ok 15801 -194: ok 15802 -194: ok 15803 -194: ok 15804 -194: ok 15805 -194: ok 15806 -194: ok 15807 -194: ok 15808 -194: ok 15809 -194: ok 15810 -194: ok 15811 -194: ok 15812 -194: ok 15813 -194: ok 15814 -194: ok 15815 -194: ok 15816 -194: ok 15817 -194: ok 15818 -194: ok 15819 -194: ok 15820 -194: ok 15821 -194: ok 15822 -194: ok 15823 -194: ok 15824 -194: ok 15825 -194: ok 15826 -194: ok 15827 -194: ok 15828 -194: ok 15829 -194: ok 15830 -194: ok 15831 -194: ok 15832 -194: ok 15833 -194: ok 15834 -194: ok 15835 -194: ok 15836 -194: ok 15837 -194: ok 15838 -194: ok 15839 -194: ok 15840 -194: ok 15841 -194: ok 15842 -194: ok 15843 -194: ok 15844 -194: ok 15845 -194: ok 15846 -194: ok 15847 -194: ok 15848 -194: ok 15849 -194: ok 15850 -194: ok 15851 -194: ok 15852 -194: ok 15853 -194: ok 15854 -194: ok 15855 -194: ok 15856 -194: ok 15857 -194: ok 15858 -194: ok 15859 -194: ok 15860 -194: ok 15861 -194: ok 15862 -194: ok 15863 -194: ok 15864 -194: ok 15865 -194: ok 15866 -194: ok 15867 -194: ok 15868 -194: ok 15869 -194: ok 15870 -194: ok 15871 -194: ok 15872 -194: ok 15873 -194: ok 15874 -194: ok 15875 -194: ok 15876 -194: ok 15877 -194: ok 15878 -194: ok 15879 -194: ok 15880 -194: ok 15881 -194: ok 15882 -194: ok 15883 -194: ok 15884 -194: ok 15885 -194: ok 15886 -194: ok 15887 -194: ok 15888 -194: ok 15889 -194: ok 15890 -194: ok 15891 -194: ok 15892 -194: ok 15893 -194: ok 15894 -194: ok 15895 -194: ok 15896 -194: ok 15897 -194: ok 15898 -194: ok 15899 -194: ok 15900 -194: ok 15901 -194: ok 15902 -194: ok 15903 -194: ok 15904 -194: ok 15905 -194: ok 15906 -194: ok 15907 -194: ok 15908 -194: ok 15909 -194: ok 15910 -188: ok 1 # molecular formula -188: ok 2 # molecular weight -188: ok 3 # molecular exact mass -188: ok 4 # molecular hydrogen-added formula -188: ok 5 # molecule + hydrogens weight -188: ok 6 # molecular exact mass after hydrogen addition -188: ok 7 # molecular formula -188: ok 8 # molecular weight -188: ok 9 # molecular exact mass -188: ok 10 # molecular hydrogen-added formula -188: ok 11 # molecule + hydrogens weight -188: ok 12 # molecular exact mass after hydrogen addition -188: ok 13 # molecular formula -188: ok 14 # molecular weight -188: ok 15 # molecular exact mass -188: ok 16 # molecular hydrogen-added formula -188: ok 17 # molecule + hydrogens weight -188: ok 18 # molecular exact mass after hydrogen addition -188: ok 19 # molecular formula -188: ok 20 # molecular weight -188: ok 21 # molecular exact mass -188: ok 22 # molecular hydrogen-added formula -188: ok 23 # molecule + hydrogens weight -188: ok 24 # molecular exact mass after hydrogen addition -188: ok 25 # molecular formula -188: ok 26 # molecular weight -188: ok 27 # molecular exact mass -188: ok 28 # molecular hydrogen-added formula -188: ok 29 # molecule + hydrogens weight -188: ok 30 # molecular exact mass after hydrogen addition -188: ok 31 # molecular formula -188: ok 32 # molecular weight -188: ok 33 # molecular exact mass -188: ok 34 # molecular hydrogen-added formula -188: ok 35 # molecule + hydrogens weight -188: ok 36 # molecular exact mass after hydrogen addition -188: ok 37 # molecular formula -188: ok 38 # molecular weight -188: ok 39 # molecular exact mass -188: ok 40 # molecular hydrogen-added formula -188: ok 41 # molecule + hydrogens weight -188: ok 42 # molecular exact mass after hydrogen addition -188: ok 43 # molecular formula -188: ok 44 # molecular weight -188: ok 45 # molecular exact mass -188: ok 46 # molecular hydrogen-added formula -188: ok 47 # molecule + hydrogens weight -188: ok 48 # molecular exact mass after hydrogen addition -188: ok 49 # molecular formula -188: ok 50 # molecular weight -188: ok 51 # molecular exact mass -188: ok 52 # molecular hydrogen-added formula -188: ok 53 # molecule + hydrogens weight -188: ok 54 # molecular exact mass after hydrogen addition -188: ok 55 # molecular formula -188: ok 56 # molecular weight -188: ok 57 # molecular exact mass -188: ok 58 # molecular hydrogen-added formula -188: ok 59 # molecule + hydrogens weight -188: ok 60 # molecular exact mass after hydrogen addition -188: ok 61 # molecular formula -188: ok 62 # molecular weight -188: ok 63 # molecular exact mass -188: ok 64 # molecular hydrogen-added formula -188: ok 65 # molecule + hydrogens weight -188: ok 66 # molecular exact mass after hydrogen addition -188: ok 67 # molecular formula -188: ok 68 # molecular weight -188: ok 69 # molecular exact mass -188: ok 70 # molecular hydrogen-added formula -188: ok 71 # molecule + hydrogens weight -188: ok 72 # molecular exact mass after hydrogen addition -188: ok 73 # molecular formula -188: ok 74 # molecular weight -188: ok 75 # molecular exact mass -188: ok 76 # molecular hydrogen-added formula -188: ok 77 # molecule + hydrogens weight -188: ok 78 # molecular exact mass after hydrogen addition -188: ok 79 # molecular formula -188: ok 80 # molecular weight -188: ok 81 # molecular exact mass -188: ok 82 # molecular hydrogen-added formula -188: ok 83 # molecule + hydrogens weight -188: ok 84 # molecular exact mass after hydrogen addition -188: ok 85 # molecular formula -188: ok 86 # molecular weight -188: ok 87 # molecular exact mass -188: ok 88 # molecular hydrogen-added formula -188: ok 89 # molecule + hydrogens weight -188: ok 90 # molecular exact mass after hydrogen addition -188: ok 91 # molecular formula -188: ok 92 # molecular weight -188: ok 93 # molecular exact mass -188: ok 94 # molecular hydrogen-added formula -188: ok 95 # molecule + hydrogens weight -188: ok 96 # molecular exact mass after hydrogen addition -188: ok 97 # molecular formula -188: ok 98 # molecular weight -188: ok 99 # molecular exact mass -188: 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mass -188: ok 124 # molecular hydrogen-added formula -188: ok 125 # molecule + hydrogens weight -188: ok 126 # molecular exact mass after hydrogen addition -188: ok 127 # molecular formula -188: ok 128 # molecular weight -188: ok 129 # molecular exact mass -188: ok 130 # molecular hydrogen-added formula -188: ok 131 # molecule + hydrogens weight -188: ok 132 # molecular exact mass after hydrogen addition -188: ok 133 # molecular formula -188: ok 134 # molecular weight -188: ok 135 # molecular exact mass -188: ok 136 # molecular hydrogen-added formula -188: ok 137 # molecule + hydrogens weight -188: ok 138 # molecular exact mass after hydrogen addition -188: ok 139 # molecular formula -188: ok 140 # molecular weight -188: ok 141 # molecular exact mass -188: ok 142 # molecular hydrogen-added formula -188: ok 143 # molecule + hydrogens weight -188: ok 144 # molecular exact mass after hydrogen addition -188: ok 145 # molecular formula -188: ok 146 # molecular weight -188: ok 147 # molecular exact mass -188: ok 148 # molecular hydrogen-added formula -188: ok 149 # molecule + hydrogens weight -188: ok 150 # molecular exact mass after hydrogen addition -188: ok 151 # molecular formula -188: ok 152 # molecular weight -188: ok 153 # molecular exact mass -188: ok 154 # molecular hydrogen-added formula -188: ok 155 # molecule + hydrogens weight -188: ok 156 # molecular exact mass after hydrogen addition -188: ok 157 # molecular formula -188: ok 158 # molecular weight -188: ok 159 # molecular exact mass -188: ok 160 # molecular hydrogen-added formula -188: ok 161 # molecule + hydrogens weight -188: ok 162 # molecular exact mass after hydrogen addition -188: ok 163 # molecular formula -188: ok 164 # molecular weight -188: ok 165 # molecular exact mass -188: ok 166 # molecular hydrogen-added formula -188: ok 167 # molecule + hydrogens weight -188: ok 168 # molecular exact mass after hydrogen addition -188: ok 169 # molecular formula -188: ok 170 # molecular weight -188: 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weight -188: ok 195 # molecular exact mass -188: ok 196 # molecular hydrogen-added formula -188: ok 197 # molecule + hydrogens weight -188: ok 198 # molecular exact mass after hydrogen addition -188: ok 199 # molecular formula -188: ok 200 # molecular weight -188: ok 201 # molecular exact mass -188: ok 202 # molecular hydrogen-added formula -188: ok 203 # molecule + hydrogens weight -188: ok 204 # molecular exact mass after hydrogen addition -188: ok 205 # molecular formula -188: ok 206 # molecular weight -188: ok 207 # molecular exact mass -188: ok 208 # molecular hydrogen-added formula -188: ok 209 # molecule + hydrogens weight -188: ok 210 # molecular exact mass after hydrogen addition -188: ok 211 # molecular formula -188: ok 212 # molecular weight -188: ok 213 # molecular exact mass -188: ok 214 # molecular hydrogen-added formula -188: ok 215 # molecule + hydrogens weight -188: ok 216 # molecular exact mass after hydrogen addition -188: ok 217 # molecular formula -188: ok 218 # molecular weight -188: ok 219 # molecular exact mass -188: ok 220 # molecular hydrogen-added formula -188: ok 221 # molecule + hydrogens weight -188: ok 222 # molecular exact mass after hydrogen addition -188: ok 223 # molecular formula -188: ok 224 # molecular weight -188: ok 225 # molecular exact mass -188: ok 226 # molecular hydrogen-added formula -188: ok 227 # molecule + hydrogens weight -188: ok 228 # molecular exact mass after hydrogen addition -188: ok 229 # molecular formula -188: ok 230 # molecular weight -188: ok 231 # molecular exact mass -188: ok 232 # molecular hydrogen-added formula -188: ok 233 # molecule + hydrogens weight -188: ok 234 # molecular exact mass after hydrogen addition -188: ok 235 # molecular formula -188: ok 236 # molecular weight -188: ok 237 # molecular exact mass -188: ok 238 # molecular hydrogen-added formula -188: ok 239 # molecule + hydrogens weight -188: ok 240 # molecular exact mass after hydrogen addition -188: ok 241 # molecular formula -188: 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formula -188: ok 266 # molecular weight -188: ok 267 # molecular exact mass -188: ok 268 # molecular hydrogen-added formula -188: ok 269 # molecule + hydrogens weight -188: ok 270 # molecular exact mass after hydrogen addition -188: ok 271 # molecular formula -188: ok 272 # molecular weight -188: ok 273 # molecular exact mass -188: ok 274 # molecular hydrogen-added formula -188: ok 275 # molecule + hydrogens weight -188: ok 276 # molecular exact mass after hydrogen addition -188: ok 277 # molecular formula -188: ok 278 # molecular weight -188: ok 279 # molecular exact mass -188: ok 280 # molecular hydrogen-added formula -188: ok 281 # molecule + hydrogens weight -188: ok 282 # molecular exact mass after hydrogen addition -188: ok 283 # molecular formula -188: ok 284 # molecular weight -188: ok 285 # molecular exact mass -188: ok 286 # molecular hydrogen-added formula -188: ok 287 # molecule + hydrogens weight -188: ok 288 # molecular exact mass after hydrogen addition -188: ok 289 # molecular formula -188: ok 290 # molecular weight -188: ok 291 # molecular exact mass -188: ok 292 # molecular hydrogen-added formula -188: ok 293 # molecule + hydrogens weight -188: ok 294 # molecular exact mass after hydrogen addition -188: ok 295 # molecular formula -188: ok 296 # molecular weight -188: ok 297 # molecular exact mass -188: ok 298 # molecular hydrogen-added formula -188: ok 299 # molecule + hydrogens weight -188: ok 300 # molecular exact mass after hydrogen addition -188: ok 301 # molecular formula -188: ok 302 # molecular weight -188: ok 303 # molecular exact mass -188: ok 304 # molecular hydrogen-added formula -188: ok 305 # molecule + hydrogens weight -188: ok 306 # molecular exact mass after hydrogen addition -188: ok 307 # molecular formula -188: ok 308 # molecular weight -188: ok 309 # molecular exact mass -188: ok 310 # molecular hydrogen-added formula -188: ok 311 # molecule + hydrogens weight -188: ok 312 # molecular exact mass after hydrogen addition -188: 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addition -188: ok 337 # molecular formula -188: ok 338 # molecular weight -188: ok 339 # molecular exact mass -188: ok 340 # molecular hydrogen-added formula -188: ok 341 # molecule + hydrogens weight -188: ok 342 # molecular exact mass after hydrogen addition -188: ok 343 # molecular formula -188: ok 344 # molecular weight -188: ok 345 # molecular exact mass -188: ok 346 # molecular hydrogen-added formula -188: ok 347 # molecule + hydrogens weight -188: ok 348 # molecular exact mass after hydrogen addition -188: ok 349 # molecular formula -188: ok 350 # molecular weight -188: ok 351 # molecular exact mass -188: ok 352 # molecular hydrogen-added formula -188: ok 353 # molecule + hydrogens weight -188: ok 354 # molecular exact mass after hydrogen addition -188: ok 355 # molecular formula -188: ok 356 # molecular weight -188: ok 357 # molecular exact mass -188: ok 358 # molecular hydrogen-added formula -188: ok 359 # molecule + hydrogens weight -188: ok 360 # molecular exact mass after 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weight -188: ok 456 # molecular exact mass after hydrogen addition -188: ok 457 # molecular formula -188: ok 458 # molecular weight -188: ok 459 # molecular exact mass -188: ok 460 # molecular hydrogen-added formula -188: ok 461 # molecule + hydrogens weight -188: ok 462 # molecular exact mass after hydrogen addition -188: ok 463 # molecular formula -188: ok 464 # molecular weight -188: ok 465 # molecular exact mass -188: ok 466 # molecular hydrogen-added formula -188: ok 467 # molecule + hydrogens weight -188: ok 468 # molecular exact mass after hydrogen addition -188: ok 469 # molecular formula -188: ok 470 # molecular weight -188: ok 471 # molecular exact mass -188: ok 472 # molecular hydrogen-added formula -188: ok 473 # molecule + hydrogens weight -188: ok 474 # molecular exact mass after hydrogen addition -188: ok 475 # molecular formula -188: ok 476 # molecular weight -188: ok 477 # molecular exact mass -188: ok 478 # molecular hydrogen-added formula -188: ok 479 # molecule + 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weight -188: ok 978 # molecular exact mass after hydrogen addition -188: ok 979 # molecular formula -188: ok 980 # molecular weight -188: ok 981 # molecular exact mass -188: ok 982 # molecular hydrogen-added formula -188: ok 983 # molecule + hydrogens weight -188: ok 984 # molecular exact mass after hydrogen addition -188: ok 985 # molecular formula -188: ok 986 # molecular weight -188: ok 987 # molecular exact mass -188: ok 988 # molecular hydrogen-added formula -188: ok 989 # molecule + hydrogens weight -188: ok 990 # molecular exact mass after hydrogen addition -188: ok 991 # molecular formula -188: ok 992 # molecular weight -188: ok 993 # molecular exact mass -188: ok 994 # molecular hydrogen-added formula -188: ok 995 # molecule + hydrogens weight -188: ok 996 # molecular exact mass after hydrogen addition -188: ok 997 # molecular formula -188: ok 998 # molecular weight -188: ok 999 # molecular exact mass -188: ok 1000 # molecular hydrogen-added formula -188: ok 1001 # molecule + 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# molecular exact mass -188: ok 1072 # molecular hydrogen-added formula -188: ok 1073 # molecule + hydrogens weight -188: ok 1074 # molecular exact mass after hydrogen addition -188: ok 1075 # molecular formula -188: ok 1076 # molecular weight -188: ok 1077 # molecular exact mass -188: ok 1078 # molecular hydrogen-added formula -188: ok 1079 # molecule + hydrogens weight -188: ok 1080 # molecular exact mass after hydrogen addition -188: ok 1081 # molecular formula -188: ok 1082 # molecular weight -188: ok 1083 # molecular exact mass -188: ok 1084 # molecular hydrogen-added formula -188: ok 1085 # molecule + hydrogens weight -188: ok 1086 # molecular exact mass after hydrogen addition -188: ok 1087 # molecular formula -188: ok 1088 # molecular weight -188: ok 1089 # molecular exact mass -188: ok 1090 # molecular hydrogen-added formula -188: ok 1091 # molecule + hydrogens weight -188: ok 1092 # molecular exact mass after hydrogen addition -188: ok 1093 # molecular formula -188: ok 1094 # molecular weight -188: ok 1095 # molecular exact mass -188: ok 1096 # molecular hydrogen-added formula -188: ok 1097 # molecule + hydrogens weight -188: ok 1098 # molecular exact mass after hydrogen addition -188: ok 1099 # molecular formula -188: ok 1100 # molecular weight -188: ok 1101 # molecular exact mass -188: ok 1102 # molecular hydrogen-added formula -188: ok 1103 # molecule + hydrogens weight -188: ok 1104 # molecular exact mass after hydrogen addition -188: ok 1105 # molecular formula -188: ok 1106 # molecular weight -188: ok 1107 # molecular exact mass -188: ok 1108 # molecular hydrogen-added formula -188: ok 1109 # molecule + hydrogens weight -188: ok 1110 # molecular exact mass after hydrogen addition -188: ok 1111 # molecular formula -188: ok 1112 # molecular weight -188: ok 1113 # molecular exact mass -188: ok 1114 # molecular hydrogen-added formula -188: ok 1115 # molecule + hydrogens weight -188: ok 1116 # molecular exact mass after hydrogen addition -188: ok 1117 # molecular formula -188: ok 1118 # molecular weight -188: ok 1119 # molecular exact mass -188: ok 1120 # molecular hydrogen-added formula -188: ok 1121 # molecule + hydrogens weight -188: ok 1122 # molecular exact mass after hydrogen addition -188: ok 1123 # molecular formula -188: ok 1124 # molecular weight -188: ok 1125 # molecular exact mass -188: ok 1126 # molecular hydrogen-added formula -188: ok 1127 # molecule + hydrogens weight -188: ok 1128 # molecular exact mass after hydrogen addition -188: ok 1129 # molecular formula -188: ok 1130 # molecular weight -188: ok 1131 # molecular exact mass -188: ok 1132 # molecular hydrogen-added formula -188: ok 1133 # molecule + hydrogens weight -188: ok 1134 # molecular exact mass after hydrogen addition -188: ok 1135 # molecular formula -188: ok 1136 # molecular weight -188: ok 1137 # molecular exact mass -188: ok 1138 # molecular hydrogen-added formula -188: ok 1139 # molecule + hydrogens weight -188: ok 1140 # molecular exact mass after hydrogen addition -188: ok 1141 # molecular formula -188: ok 1142 # molecular weight -188: ok 1143 # molecular exact mass -188: ok 1144 # molecular hydrogen-added formula -188: ok 1145 # molecule + hydrogens weight -188: ok 1146 # molecular exact mass after hydrogen addition -188: ok 1147 # molecular formula -188: ok 1148 # molecular weight -188: ok 1149 # molecular exact mass -188: ok 1150 # molecular hydrogen-added formula -188: ok 1151 # molecule + hydrogens weight -188: ok 1152 # molecular exact mass after hydrogen addition -188: ok 1153 # molecular formula -188: ok 1154 # molecular weight -188: ok 1155 # molecular exact mass -188: ok 1156 # molecular hydrogen-added formula -188: ok 1157 # molecule + hydrogens weight -188: ok 1158 # molecular exact mass after hydrogen addition -188: ok 1159 # molecular formula -188: ok 1160 # molecular weight -188: ok 1161 # molecular exact mass -188: ok 1162 # molecular hydrogen-added formula -188: ok 1163 # molecule + hydrogens weight -188: ok 1164 # molecular exact mass after hydrogen addition -188: ok 1165 # molecular formula -188: ok 1166 # molecular weight -188: ok 1167 # molecular exact mass -188: ok 1168 # molecular hydrogen-added formula -188: ok 1169 # molecule + hydrogens weight -188: ok 1170 # molecular exact mass after hydrogen addition -188: ok 1171 # molecular formula -188: ok 1172 # molecular weight -188: ok 1173 # molecular exact mass -188: ok 1174 # molecular hydrogen-added formula -188: ok 1175 # molecule + hydrogens weight -188: ok 1176 # molecular exact mass after hydrogen addition -188: ok 1177 # molecular formula -188: ok 1178 # molecular weight -188: ok 1179 # molecular exact mass -188: ok 1180 # molecular hydrogen-added formula -188: ok 1181 # molecule + hydrogens weight -188: ok 1182 # molecular exact mass after hydrogen addition -188: ok 1183 # molecular formula -188: ok 1184 # molecular weight -188: ok 1185 # molecular exact mass -188: ok 1186 # molecular hydrogen-added formula -188: ok 1187 # molecule + hydrogens weight -188: ok 1188 # molecular exact mass after hydrogen addition -188: ok 1189 # molecular formula -188: ok 1190 # molecular weight -188: ok 1191 # molecular exact mass -188: ok 1192 # molecular hydrogen-added formula -188: ok 1193 # molecule + hydrogens weight -188: ok 1194 # molecular exact mass after hydrogen addition -188: ok 1195 # molecular formula -188: ok 1196 # molecular weight -188: ok 1197 # molecular exact mass -188: ok 1198 # molecular hydrogen-added formula -188: ok 1199 # molecule + hydrogens weight -188: ok 1200 # molecular exact mass after hydrogen addition -188: ok 1201 # molecular formula -188: ok 1202 # molecular weight -188: ok 1203 # molecular exact mass -188: ok 1204 # molecular hydrogen-added formula -188: ok 1205 # molecule + hydrogens weight -188: ok 1206 # molecular exact mass after hydrogen addition -188: ok 1207 # molecular formula -188: ok 1208 # molecular weight -188: ok 1209 # molecular exact mass -188: ok 1210 # molecular hydrogen-added formula -188: ok 1211 # molecule + hydrogens weight -188: ok 1212 # molecular exact mass after hydrogen addition -188: ok 1213 # molecular formula -188: ok 1214 # molecular weight -188: ok 1215 # molecular exact mass -188: ok 1216 # molecular hydrogen-added formula -188: ok 1217 # molecule + hydrogens weight -188: ok 1218 # molecular exact mass after hydrogen addition -188: ok 1219 # molecular formula -188: ok 1220 # molecular weight -188: ok 1221 # molecular exact mass -188: ok 1222 # molecular hydrogen-added formula -188: ok 1223 # molecule + hydrogens weight -188: ok 1224 # molecular exact mass after hydrogen addition -188: ok 1225 # molecular formula -188: ok 1226 # molecular weight -188: ok 1227 # molecular exact mass -188: ok 1228 # molecular hydrogen-added formula -188: ok 1229 # molecule + hydrogens weight -188: ok 1230 # molecular exact mass after hydrogen addition -188: ok 1231 # molecular formula -188: ok 1232 # molecular weight -188: ok 1233 # molecular exact mass -188: ok 1234 # molecular hydrogen-added formula -188: ok 1235 # molecule + hydrogens weight -188: ok 1236 # molecular exact mass after hydrogen addition -188: ok 1237 # molecular formula -188: ok 1238 # molecular weight -188: ok 1239 # molecular exact mass -188: ok 1240 # molecular hydrogen-added formula -188: ok 1241 # molecule + hydrogens weight -188: ok 1242 # molecular exact mass after hydrogen addition -188: ok 1243 # molecular formula -188: ok 1244 # molecular weight -188: ok 1245 # molecular exact mass -188: ok 1246 # molecular hydrogen-added formula -188: ok 1247 # molecule + hydrogens weight -188: ok 1248 # molecular exact mass after hydrogen addition -188: ok 1249 # molecular formula -188: ok 1250 # molecular weight -188: ok 1251 # molecular exact mass -188: ok 1252 # molecular hydrogen-added formula -188: ok 1253 # molecule + hydrogens weight -188: ok 1254 # molecular exact mass after hydrogen addition -188: ok 1255 # molecular formula -188: ok 1256 # molecular weight -188: ok 1257 # molecular exact mass -188: ok 1258 # molecular hydrogen-added formula -188: ok 1259 # molecule + hydrogens weight -188: ok 1260 # molecular exact mass after hydrogen addition -188: ok 1261 # molecular formula -188: ok 1262 # molecular weight -188: ok 1263 # molecular exact mass -188: ok 1264 # molecular hydrogen-added formula -188: ok 1265 # molecule + hydrogens weight -188: ok 1266 # molecular exact mass after hydrogen addition -188: ok 1267 # molecular formula -188: ok 1268 # molecular weight -188: ok 1269 # molecular exact mass -188: ok 1270 # molecular hydrogen-added formula -188: ok 1271 # molecule + hydrogens weight -188: ok 1272 # molecular exact mass after hydrogen addition -188: ok 1273 # molecular formula -188: ok 1274 # molecular weight -188: ok 1275 # molecular exact mass -188: ok 1276 # molecular hydrogen-added formula -188: ok 1277 # molecule + hydrogens weight -188: ok 1278 # molecular exact mass after hydrogen addition -188: ok 1279 # molecular formula -188: ok 1280 # molecular weight -188: ok 1281 # molecular exact mass -188: ok 1282 # molecular hydrogen-added formula -188: ok 1283 # molecule + hydrogens weight -188: ok 1284 # molecular exact mass after hydrogen addition -188: ok 1285 # molecular formula -188: ok 1286 # molecular weight -188: ok 1287 # molecular exact mass -188: ok 1288 # molecular hydrogen-added formula -188: ok 1289 # molecule + hydrogens weight -188: ok 1290 # molecular exact mass after hydrogen addition -188: ok 1291 # molecular formula -188: ok 1292 # molecular weight -188: ok 1293 # molecular exact mass -188: ok 1294 # molecular hydrogen-added formula -188: ok 1295 # molecule + hydrogens weight -188: ok 1296 # molecular exact mass after hydrogen addition -188: ok 1297 # molecular formula -188: ok 1298 # molecular weight -188: ok 1299 # molecular exact mass -188: ok 1300 # molecular hydrogen-added formula -188: ok 1301 # molecule + hydrogens weight -188: ok 1302 # molecular exact mass after hydrogen addition -188: ok 1303 # molecular formula -188: ok 1304 # molecular weight -188: ok 1305 # molecular exact mass -188: ok 1306 # molecular hydrogen-added formula -188: ok 1307 # molecule + hydrogens weight -188: ok 1308 # molecular exact mass after hydrogen addition -188: ok 1309 # molecular formula -188: ok 1310 # molecular weight -188: ok 1311 # molecular exact mass -188: ok 1312 # molecular hydrogen-added formula -188: ok 1313 # molecule + hydrogens weight -188: ok 1314 # molecular exact mass after hydrogen addition -188: ok 1315 # molecular formula -188: ok 1316 # molecular weight -188: ok 1317 # molecular exact mass -188: ok 1318 # molecular hydrogen-added formula -188: ok 1319 # molecule + hydrogens weight -188: ok 1320 # molecular exact mass after hydrogen addition -188: ok 1321 # molecular formula -188: ok 1322 # molecular weight -188: ok 1323 # molecular exact mass -188: ok 1324 # molecular hydrogen-added formula -188: ok 1325 # molecule + hydrogens weight -188: ok 1326 # molecular exact mass after hydrogen addition -188: ok 1327 # molecular formula -188: ok 1328 # molecular weight -188: ok 1329 # molecular exact mass -188: ok 1330 # molecular hydrogen-added formula -188: ok 1331 # molecule + hydrogens weight -188: ok 1332 # molecular exact mass after hydrogen addition -188: ok 1333 # molecular formula -188: ok 1334 # molecular weight -188: ok 1335 # molecular exact mass -188: ok 1336 # molecular hydrogen-added formula -188: ok 1337 # molecule + hydrogens weight -188: ok 1338 # molecular exact mass after hydrogen addition -188: ok 1339 # molecular formula -188: ok 1340 # molecular weight -188: ok 1341 # molecular exact mass -188: ok 1342 # molecular hydrogen-added formula -188: ok 1343 # molecule + hydrogens weight -188: ok 1344 # molecular exact mass after hydrogen addition -188: ok 1345 # molecular formula -188: ok 1346 # molecular weight -188: ok 1347 # molecular exact mass -188: ok 1348 # molecular hydrogen-added formula -188: ok 1349 # molecule + hydrogens weight -188: ok 1350 # molecular exact mass after hydrogen addition -188: ok 1351 # molecular formula -188: ok 1352 # molecular weight -188: ok 1353 # molecular exact mass -188: ok 1354 # molecular hydrogen-added formula -188: ok 1355 # molecule + hydrogens weight -188: ok 1356 # molecular exact mass after hydrogen addition -188: ok 1357 # molecular formula -188: ok 1358 # molecular weight -188: ok 1359 # molecular exact mass -188: ok 1360 # molecular hydrogen-added formula -188: ok 1361 # molecule + hydrogens weight -188: ok 1362 # molecular exact mass after hydrogen addition -188: ok 1363 # molecular formula -188: ok 1364 # molecular weight -188: ok 1365 # molecular exact mass -188: ok 1366 # molecular hydrogen-added formula -188: ok 1367 # molecule + hydrogens weight -188: ok 1368 # molecular exact mass after hydrogen addition -188: ok 1369 # molecular formula -188: ok 1370 # molecular weight -188: ok 1371 # molecular exact mass -188: ok 1372 # molecular hydrogen-added formula -188: ok 1373 # molecule + hydrogens weight -188: ok 1374 # molecular exact mass after hydrogen addition -188: ok 1375 # molecular formula -188: ok 1376 # molecular weight -188: ok 1377 # molecular exact mass -188: ok 1378 # molecular hydrogen-added formula -188: ok 1379 # molecule + hydrogens weight -188: ok 1380 # molecular exact mass after hydrogen addition -188: ok 1381 # molecular formula -188: ok 1382 # molecular weight -188: ok 1383 # molecular exact mass -188: ok 1384 # molecular hydrogen-added formula -188: ok 1385 # molecule + hydrogens weight -188: ok 1386 # molecular exact mass after hydrogen addition -188: ok 1387 # molecular formula -188: ok 1388 # molecular weight -188: ok 1389 # molecular exact mass -188: ok 1390 # molecular hydrogen-added formula -188: ok 1391 # molecule + hydrogens weight -188: ok 1392 # molecular exact mass after hydrogen addition -188: ok 1393 # molecular formula -188: ok 1394 # molecular weight -188: ok 1395 # molecular exact mass -188: ok 1396 # molecular hydrogen-added formula -188: ok 1397 # molecule + hydrogens weight -188: ok 1398 # molecular exact mass after hydrogen addition -188: ok 1399 # molecular formula -188: ok 1400 # molecular weight -188: ok 1401 # molecular exact mass -188: ok 1402 # molecular hydrogen-added formula -188: ok 1403 # molecule + hydrogens weight -188: ok 1404 # molecular exact mass after hydrogen addition -188: ok 1405 # molecular formula -188: ok 1406 # molecular weight -188: ok 1407 # molecular exact mass -188: ok 1408 # molecular hydrogen-added formula -188: ok 1409 # molecule + hydrogens weight -188: ok 1410 # molecular exact mass after hydrogen addition -188: ok 1411 # molecular formula -188: ok 1412 # molecular weight -188: ok 1413 # molecular exact mass -188: ok 1414 # molecular hydrogen-added formula -188: ok 1415 # molecule + hydrogens weight -188: ok 1416 # molecular exact mass after hydrogen addition -188: ok 1417 # molecular formula -188: ok 1418 # molecular weight -188: ok 1419 # molecular exact mass -188: ok 1420 # molecular hydrogen-added formula -188: ok 1421 # molecule + hydrogens weight -188: ok 1422 # molecular exact mass after hydrogen addition -188: ok 1423 # molecular formula -188: ok 1424 # molecular weight -188: ok 1425 # molecular exact mass -188: ok 1426 # molecular hydrogen-added formula -188: ok 1427 # molecule + hydrogens weight -188: ok 1428 # molecular exact mass after hydrogen addition -188: ok 1429 # molecular formula -188: ok 1430 # molecular weight -188: ok 1431 # molecular exact mass -188: ok 1432 # molecular hydrogen-added formula -188: ok 1433 # molecule + hydrogens weight -188: ok 1434 # molecular exact mass after hydrogen addition -188: ok 1435 # molecular formula -188: ok 1436 # molecular weight -188: ok 1437 # molecular exact mass -188: ok 1438 # molecular hydrogen-added formula -188: ok 1439 # molecule + hydrogens weight -188: ok 1440 # molecular exact mass after hydrogen addition -188: ok 1441 # molecular formula -188: ok 1442 # molecular weight -188: ok 1443 # molecular exact mass -188: ok 1444 # molecular hydrogen-added formula -188: ok 1445 # molecule + hydrogens weight -188: ok 1446 # molecular exact mass after hydrogen addition -188: ok 1447 # molecular formula -188: ok 1448 # molecular weight -188: ok 1449 # molecular exact mass -188: ok 1450 # molecular hydrogen-added formula -188: ok 1451 # molecule + hydrogens weight -188: ok 1452 # molecular exact mass after hydrogen addition -188: ok 1453 # molecular formula -188: ok 1454 # molecular weight -188: ok 1455 # molecular exact mass -188: ok 1456 # molecular hydrogen-added formula -188: ok 1457 # molecule + hydrogens weight -188: ok 1458 # molecular exact mass after hydrogen addition -188: ok 1459 # molecular formula -188: ok 1460 # molecular weight -188: ok 1461 # molecular exact mass -188: ok 1462 # molecular hydrogen-added formula -188: ok 1463 # molecule + hydrogens weight -188: ok 1464 # molecular exact mass after hydrogen addition -188: ok 1465 # molecular formula -188: ok 1466 # molecular weight -188: ok 1467 # molecular exact mass -188: ok 1468 # molecular hydrogen-added formula -188: ok 1469 # molecule + hydrogens weight -188: ok 1470 # molecular exact mass after hydrogen addition -188: ok 1471 # molecular formula -188: ok 1472 # molecular weight -188: ok 1473 # molecular exact mass -188: ok 1474 # molecular hydrogen-added formula -188: ok 1475 # molecule + hydrogens weight -188: ok 1476 # molecular exact mass after hydrogen addition -188: ok 1477 # molecular formula -188: ok 1478 # molecular weight -188: ok 1479 # molecular exact mass -188: ok 1480 # molecular hydrogen-added formula -188: ok 1481 # molecule + hydrogens weight -188: ok 1482 # molecular exact mass after hydrogen addition -188: ok 1483 # molecular formula -188: ok 1484 # molecular weight -188: ok 1485 # molecular exact mass -188: ok 1486 # molecular hydrogen-added formula -188: ok 1487 # molecule + hydrogens weight -188: ok 1488 # molecular exact mass after hydrogen addition -188: ok 1489 # molecular formula -188: ok 1490 # molecular weight -188: ok 1491 # molecular exact mass -188: ok 1492 # molecular hydrogen-added formula -188: ok 1493 # molecule + hydrogens weight -188: ok 1494 # molecular exact mass after hydrogen addition -188: ok 1495 # molecular formula -188: ok 1496 # molecular weight -188: ok 1497 # molecular exact mass -188: ok 1498 # molecular hydrogen-added formula -188: ok 1499 # molecule + hydrogens weight -188: ok 1500 # molecular exact mass after hydrogen addition -188: ok 1501 # molecular formula -188: ok 1502 # molecular weight -188: ok 1503 # molecular exact mass -188: ok 1504 # molecular hydrogen-added formula -188: ok 1505 # molecule + hydrogens weight -188: ok 1506 # molecular exact mass after hydrogen addition -188: ok 1507 # molecular formula -188: ok 1508 # molecular weight -188: ok 1509 # molecular exact mass -188: ok 1510 # molecular hydrogen-added formula -188: ok 1511 # molecule + hydrogens weight -188: ok 1512 # molecular exact mass after hydrogen addition -188: ok 1513 # molecular formula -188: ok 1514 # molecular weight -188: ok 1515 # molecular exact mass -188: ok 1516 # molecular hydrogen-added formula -188: ok 1517 # molecule + hydrogens weight -188: ok 1518 # molecular exact mass after hydrogen addition -188: ok 1519 # molecular formula -188: ok 1520 # molecular weight -188: ok 1521 # molecular exact mass -188: ok 1522 # molecular hydrogen-added formula -188: ok 1523 # molecule + hydrogens weight -188: ok 1524 # molecular exact mass after hydrogen addition -188: ok 1525 # molecular formula -188: ok 1526 # molecular weight -188: ok 1527 # molecular exact mass -188: ok 1528 # molecular hydrogen-added formula -188: ok 1529 # molecule + hydrogens weight -188: ok 1530 # molecular exact mass after hydrogen addition -188: ok 1531 # molecular formula -188: ok 1532 # molecular weight -188: ok 1533 # molecular exact mass -188: ok 1534 # molecular hydrogen-added formula -188: ok 1535 # molecule + hydrogens weight -188: ok 1536 # molecular exact mass after hydrogen addition -188: ok 1537 # molecular formula -188: ok 1538 # molecular weight -188: ok 1539 # molecular exact mass -188: ok 1540 # molecular hydrogen-added formula -188: ok 1541 # molecule + hydrogens weight -188: ok 1542 # molecular exact mass after hydrogen addition -188: ok 1543 # molecular formula -188: ok 1544 # molecular weight -188: ok 1545 # molecular exact mass -188: ok 1546 # molecular hydrogen-added formula -188: ok 1547 # molecule + hydrogens weight -188: ok 1548 # molecular exact mass after hydrogen addition -188: ok 1549 # molecular formula -188: ok 1550 # molecular weight -188: ok 1551 # molecular exact mass -188: ok 1552 # molecular hydrogen-added formula -188: ok 1553 # molecule + hydrogens weight -188: ok 1554 # molecular exact mass after hydrogen addition -188: ok 1555 # molecular formula -188: ok 1556 # molecular weight -188: ok 1557 # molecular exact mass -188: ok 1558 # molecular hydrogen-added formula -188: ok 1559 # molecule + hydrogens weight -188: ok 1560 # molecular exact mass after hydrogen addition -188: ok 1561 # molecular formula -188: ok 1562 # molecular weight -188: ok 1563 # molecular exact mass -188: ok 1564 # molecular hydrogen-added formula -188: ok 1565 # molecule + hydrogens weight -188: ok 1566 # molecular exact mass after hydrogen addition -188: ok 1567 # molecular formula -188: ok 1568 # molecular weight -188: ok 1569 # molecular exact mass -188: ok 1570 # molecular hydrogen-added formula -188: ok 1571 # molecule + hydrogens weight -188: ok 1572 # molecular exact mass after hydrogen addition -188: ok 1573 # molecular formula -188: ok 1574 # molecular weight -188: ok 1575 # molecular exact mass -188: ok 1576 # molecular hydrogen-added formula -188: ok 1577 # molecule + hydrogens weight -188: ok 1578 # molecular exact mass after hydrogen addition -188: ok 1579 # molecular formula -188: ok 1580 # molecular weight -188: ok 1581 # molecular exact mass -188: ok 1582 # molecular hydrogen-added formula -188: ok 1583 # molecule + hydrogens weight -188: ok 1584 # molecular exact mass after hydrogen addition -188: ok 1585 # molecular formula -188: ok 1586 # molecular weight -188: ok 1587 # molecular exact mass -188: ok 1588 # molecular hydrogen-added formula -188: ok 1589 # molecule + hydrogens weight -188: ok 1590 # molecular exact mass after hydrogen addition -188: ok 1591 # molecular formula -188: ok 1592 # molecular weight -188: ok 1593 # molecular exact mass -188: ok 1594 # molecular hydrogen-added formula -188: ok 1595 # molecule + hydrogens weight -188: ok 1596 # molecular exact mass after hydrogen addition -188: ok 1597 # molecular formula -188: ok 1598 # molecular weight -188: ok 1599 # molecular exact mass -188: ok 1600 # molecular hydrogen-added formula -188: ok 1601 # molecule + hydrogens weight -188: ok 1602 # molecular exact mass after hydrogen addition -188: ok 1603 # molecular formula -188: ok 1604 # molecular weight -188: ok 1605 # molecular exact mass -188: ok 1606 # molecular hydrogen-added formula -188: ok 1607 # molecule + hydrogens weight -188: ok 1608 # molecular exact mass after hydrogen addition -188: ok 1609 # molecular formula -188: ok 1610 # molecular weight -188: ok 1611 # molecular exact mass -188: ok 1612 # molecular hydrogen-added formula -188: ok 1613 # molecule + hydrogens weight -188: ok 1614 # molecular exact mass after hydrogen addition -188: ok 1615 # molecular formula -188: ok 1616 # molecular weight -188: ok 1617 # molecular exact mass -188: ok 1618 # molecular hydrogen-added formula -188: ok 1619 # molecule + hydrogens weight -188: ok 1620 # molecular exact mass after hydrogen addition -188: ok 1621 # molecular formula -188: ok 1622 # molecular weight -188: ok 1623 # molecular exact mass -188: ok 1624 # molecular hydrogen-added formula -188: ok 1625 # molecule + hydrogens weight -188: ok 1626 # molecular exact mass after hydrogen addition -188: ok 1627 # molecular formula -188: ok 1628 # molecular weight -188: ok 1629 # molecular exact mass -188: ok 1630 # molecular hydrogen-added formula -188: ok 1631 # molecule + hydrogens weight -188: ok 1632 # molecular exact mass after hydrogen addition -188: 1..1632 -195: ok 17641 -195: ok 17642 -195: ok 17643 -195: ok 17644 -195: ok 17645 -195: ok 17646 -195: ok 17647 -195: ok 17648 -195: ok 17649 -195: ok 17650 -195: ok 17651 -195: ok 17652 -195: ok 17653 -195: ok 17654 -195: ok 17655 -195: ok 17656 -195: ok 17657 -195: ok 17658 -195: ok 17659 -195: ok 17660 -195: ok 17661 -195: ok 17662 -195: ok 17663 -195: ok 17664 -195: ok 17665 -195: ok 17666 -195: ok 17667 -195: ok 17668 -195: ok 17669 -195: ok 17670 -195: ok 17671 -195: ok 17672 -195: ok 17673 -195: ok 17674 -195: ok 17675 -195: ok 17676 -195: ok 17677 -195: ok 17678 -195: ok 17679 -195: ok 17680 -195: ok 17681 -195: ok 17682 -195: ok 17683 -195: ok 17684 -195: ok 17685 -195: ok 17686 -195: ok 17687 -195: ok 17688 -195: ok 17689 -195: ok 17690 -195: ok 17691 -195: ok 17692 -195: ok 17693 -195: ok 17694 -195: ok 17695 -195: ok 17696 -195: ok 17697 -195: ok 17698 -195: ok 17699 -195: ok 17700 -195: ok 17701 -195: ok 17702 -195: ok 17703 -195: ok 17704 -195: ok 17705 -195: ok 17706 -195: ok 17707 -195: ok 17708 -195: ok 17709 -195: ok 17710 -195: ok 17711 -195: ok 17712 -195: ok 17713 -195: ok 17714 -195: ok 17715 -195: ok 17716 -195: ok 17717 -195: ok 17718 -195: ok 17719 -195: ok 17720 -195: ok 17721 -195: ok 17722 -195: ok 17723 -195: ok 17724 -195: ok 17725 -195: ok 17726 -195: ok 17727 -195: ok 17728 -195: ok 17729 -195: ok 17730 -195: ok 17731 -195: ok 17732 -195: ok 17733 -195: ok 17734 -195: ok 17735 -195: ok 17736 -195: ok 17737 -195: ok 17738 -195: ok 17739 -195: ok 17740 -195: ok 17741 -195: ok 17742 -195: ok 17743 -195: ok 17744 -195: ok 17745 -195: ok 17746 -195: ok 17747 -195: ok 17748 -195: ok 17749 -195: ok 17750 -195: ok 17751 -195: ok 17752 -195: ok 17753 -195: ok 17754 -195: ok 17755 -195: ok 17756 -195: ok 17757 -195: ok 17758 -195: ok 17759 -195: ok 17760 -195: ok 17761 -195: ok 17762 -195: ok 17763 -195: ok 17764 -195: ok 17765 -195: ok 17766 -195: ok 17767 -195: ok 17768 -195: ok 17769 -195: ok 17770 -195: ok 17771 -195: ok 17772 -195: ok 17773 -195: ok 17774 -195: ok 17775 -195: ok 17776 -195: ok 17777 -195: ok 17778 -195: ok 17779 -195: ok 17780 -195: ok 17781 -195: ok 17782 -195: ok 17783 -195: ok 17784 -195: ok 17785 -195: ok 17786 -195: ok 17787 -195: ok 17788 -195: ok 17789 -195: ok 17790 -195: ok 17791 -195: ok 17792 -195: ok 17793 -195: ok 17794 -195: ok 17795 -195: ok 17796 -195: ok 17797 -195: ok 17798 -195: ok 17799 -195: ok 17800 -195: ok 17801 -195: ok 17802 -195: ok 17803 -195: ok 17804 -195: ok 17805 -195: ok 17806 -195: ok 17807 -195: ok 17808 -195: ok 17809 -195: ok 17810 -195: ok 17811 -195: ok 17812 -195: ok 17813 -195: ok 17814 -195: ok 17815 -195: ok 17816 -195: ok 17817 -195: ok 17818 -195: ok 17819 -195: ok 17820 -195: ok 17821 -195: ok 17822 -195: ok 17823 -195: ok 17824 -195: ok 17825 -195: ok 17826 -195: ok 17827 -195: ok 17828 -195: ok 17829 -195: ok 17830 -195: ok 17831 -195: ok 17832 -195: ok 17833 -195: ok 17834 -195: ok 17835 -195: ok 17836 -195: ok 17837 -195: ok 17838 -195: ok 17839 -195: ok 17840 -195: ok 17841 -195: ok 17842 -195: ok 17843 -195: ok 17844 -195: ok 17845 -195: ok 17846 -195: ok 17847 -195: ok 17848 -195: ok 17849 -195: ok 17850 -195: ok 17851 -195: ok 17852 -195: ok 17853 -195: ok 17854 -195: ok 17855 -195: ok 17856 -195: ok 17857 -195: ok 17858 -195: ok 17859 -195: ok 17860 -195: ok 17861 -195: ok 17862 -195: ok 17863 -195: ok 17864 -195: ok 17865 -195: ok 17866 -195: ok 17867 -195: ok 17868 -195: ok 17869 -195: ok 17870 -195: ok 17871 -195: ok 17872 -195: ok 17873 -195: ok 17874 -195: ok 17875 -195: ok 17876 -195: ok 17877 -195: ok 17878 -195: ok 17879 -195: ok 17880 -195: ok 17881 -195: ok 17882 -195: ok 17883 -195: ok 17884 -195: ok 17885 -195: ok 17886 -195: ok 17887 -195: ok 17888 -195: ok 17889 -195: ok 17890 -195: ok 17891 -195: ok 17892 -195: ok 17893 -195: ok 17894 -195: ok 17895 -195: ok 17896 -195: ok 17897 -195: ok 17898 -195: ok 17899 -195: ok 17900 -195: ok 17901 -195: ok 17902 -195: ok 17903 -195: ok 17904 -195: ok 17905 -195: ok 17906 -195: ok 17907 -195: ok 17908 -195: ok 17909 -195: ok 17910 -195: ok 17911 -195: ok 17912 -195: ok 17913 -195: ok 17914 -195: ok 17915 -195: ok 17916 -195: ok 17917 -195: ok 17918 -195: ok 17919 -195: ok 17920 -195: ok 17921 -195: ok 17922 -195: ok 17923 -195: ok 17924 -195: ok 17925 -195: ok 17926 -195: ok 17927 -195: ok 17928 -195: ok 17929 -195: ok 17930 -195: ok 17931 -195: ok 17932 -195: ok 17933 -195: ok 17934 -195: ok 17935 -195: ok 17936 -195: ok 17937 -195: ok 17938 -195: ok 17939 -195: ok 17940 -195: ok 17941 -195: ok 17942 -195: ok 17943 -195: ok 17944 -195: ok 17945 -195: ok 17946 -195: ok 17947 -195: ok 17948 -195: ok 17949 -195: ok 17950 -195: ok 17951 -195: ok 17952 -195: ok 17953 -195: ok 17954 -195: ok 17955 -195: ok 17956 -195: ok 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19021 -195: ok 19022 -195: ok 19023 -195: ok 19024 -195: ok 19025 -195: ok 19026 -195: ok 19027 -195: ok 19028 -195: ok 19029 -195: ok 19030 -195: ok 19031 -195: ok 19032 -195: ok 19033 -195: ok 19034 -195: ok 19035 -195: ok 19036 -195: ok 19037 -195: ok 19038 -195: ok 19039 -195: ok 19040 -195: ok 19041 -195: ok 19042 -195: ok 19043 -195: ok 19044 -195: ok 19045 -195: ok 19046 -195: ok 19047 -195: ok 19048 -195: ok 19049 -195: ok 19050 -195: ok 19051 -195: ok 19052 -195: ok 19053 -195: ok 19054 -195: ok 19055 -195: ok 19056 -195: ok 19057 -195: ok 19058 -195: ok 19059 -195: ok 19060 -195: ok 19061 -195: ok 19062 -195: ok 19063 -195: ok 19064 -195: ok 19065 -195: ok 19066 -195: ok 19067 -195: ok 19068 -195: ok 19069 -195: ok 19070 -195: ok 19071 -195: ok 19072 -195: ok 19073 -195: ok 19074 -195: ok 19075 -195: ok 19076 -195: ok 19077 -195: ok 19078 -195: ok 19079 -195: ok 19080 -195: ok 19081 -195: ok 19082 -195: ok 19083 -195: ok 19084 -195: ok 19085 -195: ok 19086 -195: ok 19087 -195: ok 19088 -195: ok 19089 -195: ok 19090 -195: ok 19091 -195: ok 19092 -195: ok 19093 -195: ok 19094 -195: ok 19095 -195: ok 19096 -195: ok 19097 -195: ok 19098 -195: ok 19099 -195: ok 19100 -195: ok 19101 -195: ok 19102 -195: ok 19103 -195: ok 19104 -195: ok 19105 -195: ok 19106 -195: ok 19107 -195: ok 19108 -195: ok 19109 -195: ok 19110 -195: ok 19111 -195: ok 19112 -195: ok 19113 -195: ok 19114 -195: ok 19115 -195: ok 19116 -195: ok 19117 -195: ok 19118 -195: ok 19119 -195: ok 19120 -195: ok 19121 -195: ok 19122 -195: ok 19123 -195: ok 19124 -195: ok 19125 -195: ok 19126 -195: ok 19127 -195: ok 19128 -195: ok 19129 -195: ok 19130 -195: ok 19131 -195: ok 19132 -195: ok 19133 -195: ok 19134 -195: ok 19135 -195: ok 19136 -195: ok 19137 -195: ok 19138 -195: ok 19139 -195: ok 19140 -195: ok 19141 -195: ok 19142 -195: ok 19143 -195: ok 19144 -195: ok 19145 -195: ok 19146 -195: ok 19147 -195: ok 19148 -195: ok 19149 -195: ok 19150 -195: ok 19151 -195: ok 19152 -195: ok 19153 -195: ok 19154 -195: ok 19155 -195: ok 19156 -195: ok 19157 -195: ok 19158 -195: ok 19159 -195: ok 19160 -195: ok 19161 -195: ok 19162 -195: ok 19163 -195: ok 19164 -195: ok 19165 -195: ok 19166 -195: ok 19167 -195: ok 19168 -195: ok 19169 -195: ok 19170 -195: ok 19171 -195: ok 19172 -195: ok 19173 -195: ok 19174 -195: ok 19175 -195: ok 19176 -195: ok 19177 -195: ok 19178 -195: ok 19179 -195: ok 19180 -195: ok 19181 -195: ok 19182 -195: ok 19183 -195: ok 19184 -195: ok 19185 -195: ok 19186 -195: ok 19187 -195: ok 19188 -195: ok 19189 -195: ok 19190 -195: ok 19191 -195: ok 19192 -195: ok 19193 -195: ok 19194 -195: ok 19195 -195: ok 19196 -195: ok 19197 -195: ok 19198 -195: ok 19199 -195: ok 19200 -195: ok 19201 -195: ok 19202 -195: ok 19203 -195: ok 19204 -195: ok 19205 -195: ok 19206 -195: ok 19207 -195: ok 19208 -195: ok 19209 -195: ok 19210 -195: ok 19211 -195: ok 19212 -195: ok 19213 -195: ok 19214 -195: ok 19215 -195: ok 19216 -195: ok 19217 -195: ok 19218 -195: ok 19219 -195: ok 19220 -195: ok 19221 -195: ok 19222 -195: ok 19223 -195: ok 19224 -195: ok 19225 -195: ok 19226 -195: ok 19227 -195: ok 19228 -195: ok 19229 -195: ok 19230 -195: ok 19231 -195: ok 19232 -195: ok 19233 -195: ok 19234 -195: ok 19235 -195: ok 19236 -195: ok 19237 -195: ok 19238 -195: ok 19239 -195: ok 19240 -195: ok 19241 -195: ok 19242 -195: ok 19243 -195: ok 19244 -195: ok 19245 -195: ok 19246 -195: ok 19247 -195: ok 19248 -195: ok 19249 -195: ok 19250 -195: ok 19251 -195: ok 19252 -195: ok 19253 -195: ok 19254 -195: ok 19255 -195: ok 19256 -195: ok 19257 -195: ok 19258 -195: ok 19259 -195: ok 19260 -195: ok 19261 -195: ok 19262 -195: ok 19263 -195: ok 19264 -195: ok 19265 -195: ok 19266 -195: ok 19267 -195: ok 19268 -195: ok 19269 -195: ok 19270 -195: ok 19271 -195: ok 19272 -195: ok 19273 -195: ok 19274 -195: ok 19275 -195: ok 19276 -195: ok 19277 -195: ok 19278 -195: ok 19279 -195: ok 19280 -195: ok 19281 -195: ok 19282 -195: ok 19283 -195: ok 19284 -195: ok 19285 -195: ok 19286 -195: ok 19287 -195: ok 19288 -195: ok 19289 -195: ok 19290 -195: ok 19291 -195: ok 19292 -195: ok 19293 -195: ok 19294 -195: ok 19295 -195: ok 19296 -195: ok 19297 -195: ok 19298 -195: ok 19299 -195: ok 19300 -195: ok 19301 -195: ok 19302 -195: ok 19303 -195: ok 19304 -195: ok 19305 -195: ok 19306 -195: ok 19307 -195: ok 19308 -195: ok 19309 -195: ok 19310 -195: ok 19311 -195: ok 19312 -195: ok 19313 -195: ok 19314 -195: ok 19315 -195: ok 19316 -195: ok 19317 -195: ok 19318 -195: ok 19319 -195: ok 19320 -195: ok 19321 -195: ok 19322 -195: ok 19323 -195: ok 19324 -195: ok 19325 -195: ok 19326 -195: ok 19327 -195: ok 19328 -195: ok 19329 -195: ok 19330 -195: ok 19331 -195: ok 19332 -195: ok 19333 -195: ok 19334 -195: ok 19335 -195: ok 19336 -195: ok 19337 -195: ok 19338 -195: ok 19339 -195: ok 19340 -195: ok 19341 -195: ok 19342 -195: ok 19343 -195: ok 19344 -195: ok 19345 -195: ok 19346 -195: ok 19347 -195: ok 19348 -195: ok 19349 -195: ok 19350 -195: ok 19351 -195: ok 19352 -195: ok 19353 -195: ok 19354 -195: ok 19355 -195: ok 19356 -195: ok 19357 -195: ok 19358 -195: ok 19359 -195: ok 19360 -195: ok 19361 -195: ok 19362 -195: ok 19363 -195: ok 19364 -195: ok 19365 -195: ok 19366 -195: ok 19367 -195: ok 19368 -195: ok 19369 -195: ok 19370 -195: ok 19371 -195: ok 19372 -195: ok 19373 -195: ok 19374 -195: ok 19375 -195: ok 19376 -195: ok 19377 -195: ok 19378 -195: ok 19379 -195: ok 19380 -195: ok 19381 -195: ok 19382 -195: ok 19383 -195: ok 19384 -195: ok 19385 -195: ok 19386 -195: ok 19387 -195: ok 19388 -195: ok 19389 -195: ok 19390 -195: ok 19391 -195: ok 19392 -195: ok 19393 -195: ok 19394 -195: ok 19395 -195: ok 19396 -195: ok 19397 -195: ok 19398 -195: ok 19399 -195: ok 19400 -195: ok 19401 -195: ok 19402 -195: ok 19403 -195: ok 19404 -195: ok 19405 -195: ok 19406 -195: ok 19407 -195: ok 19408 -195: ok 19409 -195: ok 19410 -195: ok 19411 -195: ok 19412 -195: ok 19413 -195: ok 19414 -195: ok 19415 -195: ok 19416 -195: ok 19417 -195: ok 19418 -195: ok 19419 -195: ok 19420 -195: ok 19421 -195: ok 19422 -195: ok 19423 -195: ok 19424 -195: ok 19425 -195: ok 19426 -195: ok 19427 -195: ok 19428 -195: ok 19429 -195: ok 19430 -195: ok 19431 -195: ok 19432 -195: ok 19433 -195: ok 19434 -195: ok 19435 -195: ok 19436 -195: ok 19437 -195: ok 19438 -195: ok 19439 -195: ok 19440 -195: ok 19441 -195: ok 19442 -195: ok 19443 -195: ok 19444 -195: ok 19445 -195: ok 19446 -195: ok 19447 -195: ok 19448 -195: ok 19449 -195: ok 19450 -195: ok 19451 -195: ok 19452 -195: ok 19453 -195: ok 19454 -195: ok 19455 -195: ok 19456 -195: ok 19457 -195: ok 19458 -195: ok 19459 -195: ok 19460 -195: ok 19461 -195: ok 19462 -195: ok 19463 -195: ok 19464 -195: ok 19465 -195: ok 19466 -195: ok 19467 -195: ok 19468 -195: ok 19469 -195: ok 19470 -195: ok 19471 -195: ok 19472 -195: ok 19473 -195: ok 19474 -195: ok 19475 -195: ok 19476 -195: ok 19477 -195: ok 19478 -195: ok 19479 -195: ok 19480 -195: ok 19481 -195: ok 19482 -195: ok 19483 -195: ok 19484 -195: ok 19485 -195: ok 19486 -195: ok 19487 -195: ok 19488 -195: ok 19489 -195: ok 19490 -195: ok 19491 -195: ok 19492 -195: ok 19493 -195: ok 19494 -195: ok 19495 -195: ok 19496 -195: ok 19497 -195: ok 19498 -195: ok 19499 -195: ok 19500 -195: ok 19501 -195: ok 19502 -195: ok 19503 -195: ok 19504 -195: ok 19505 -195: ok 19506 -195: ok 19507 -195: ok 19508 -195: ok 19509 -195: ok 19510 -195: ok 19511 -195: ok 19512 -195: ok 19513 -195: ok 19514 -195: ok 19515 -195: ok 19516 -195: ok 19517 -195: ok 19518 -195: ok 19519 -195: ok 19520 -195: ok 19521 -195: ok 19522 -195: ok 19523 -195: ok 19524 -195: ok 19525 -195: ok 19526 -195: ok 19527 -195: ok 19528 -195: ok 19529 -195: ok 19530 -195: ok 19531 -195: ok 19532 -195: ok 19533 -195: ok 19534 -195: ok 19535 -195: ok 19536 -195: ok 19537 -195: ok 19538 -195: ok 19539 -195: ok 19540 -195: ok 19541 -195: ok 19542 -195: ok 19543 -195: ok 19544 -195: ok 19545 -195: ok 19546 -195: ok 19547 -195: ok 19548 -195: ok 19549 -195: ok 19550 -195: ok 19551 -195: ok 19552 -195: ok 19553 -195: ok 19554 -195: ok 19555 -195: ok 19556 -195: ok 19557 -195: ok 19558 -195: ok 19559 -195: ok 19560 -195: ok 19561 -195: ok 19562 -195: ok 19563 -195: ok 19564 -195: ok 19565 -195: ok 19566 -195: ok 19567 -195: ok 19568 -195: ok 19569 -195: ok 19570 -195: ok 19571 -195: ok 19572 -195: ok 19573 -195: ok 19574 -195: ok 19575 -195: ok 19576 -195: ok 19577 -195: ok 19578 -195: ok 19579 -195: ok 19580 -195: ok 19581 -195: ok 19582 -195: ok 19583 -195: ok 19584 -195: ok 19585 -195: ok 19586 -195: ok 19587 -195: ok 19588 -195: ok 19589 -195: ok 19590 -195: ok 19591 -195: ok 19592 -195: ok 19593 -195: ok 19594 -195: ok 19595 -195: ok 19596 -195: ok 19597 -195: ok 19598 -195: ok 19599 -195: ok 19600 -195: ok 19601 -195: ok 19602 -195: ok 19603 -195: ok 19604 -195: ok 19605 -195: ok 19606 -195: ok 19607 -195: ok 19608 -195: ok 19609 -195: ok 19610 -195: ok 19611 -195: ok 19612 -195: ok 19613 -195: ok 19614 -195: ok 19615 -195: ok 19616 -195: ok 19617 -195: ok 19618 -195: ok 19619 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19686 -195: ok 19687 -195: ok 19688 -195: ok 19689 -195: ok 19690 -195: ok 19691 -195: ok 19692 -195: ok 19693 -195: ok 19694 -195: ok 19695 -195: ok 19696 -195: ok 19697 -195: ok 19698 -195: ok 19699 -195: ok 19700 -195: ok 19701 -195: ok 19702 -195: ok 19703 -195: ok 19704 -195: ok 19705 -195: ok 19706 -195: ok 19707 -195: ok 19708 -195: ok 19709 -195: ok 19710 -195: ok 19711 -195: ok 19712 -195: ok 19713 -195: ok 19714 -195: ok 19715 -195: ok 19716 -195: ok 19717 -195: ok 19718 -195: ok 19719 -195: ok 19720 -195: ok 19721 -195: ok 19722 -195: ok 19723 -195: ok 19724 -195: ok 19725 -195: ok 19726 -195: ok 19727 -195: ok 19728 -195: ok 19729 -195: ok 19730 -195: ok 19731 -195: ok 19732 -195: ok 19733 -195: ok 19734 -195: ok 19735 -195: ok 19736 -195: ok 19737 -195: ok 19738 -195: ok 19739 -195: ok 19740 -195: ok 19741 -195: ok 19742 -195: ok 19743 -195: ok 19744 -195: ok 19745 -195: ok 19746 -195: ok 19747 -195: ok 19748 -195: ok 19749 -195: ok 19750 -195: ok 19751 -195: ok 19752 -195: ok 19753 -195: ok 19754 -195: ok 19755 -195: ok 19756 -195: ok 19757 -195: ok 19758 -195: ok 19759 -195: ok 19760 -195: ok 19761 -195: ok 19762 -195: ok 19763 -195: ok 19764 -195: ok 19765 -195: ok 19766 -195: ok 19767 -195: ok 19768 -195: ok 19769 -195: ok 19770 -195: ok 19771 -195: ok 19772 -195: ok 19773 -195: ok 19774 -195: ok 19775 -195: ok 19776 -195: ok 19777 -195: ok 19778 -195: ok 19779 -195: ok 19780 -195: ok 19781 -195: ok 19782 -195: ok 19783 -195: ok 19784 -195: ok 19785 -195: ok 19786 -195: ok 19787 -195: ok 19788 -195: ok 19789 -195: ok 19790 -195: ok 19791 -195: ok 19792 -195: ok 19793 -195: ok 19794 -195: ok 19795 -195: ok 19796 -195: ok 19797 -195: ok 19798 -195: ok 19799 -195: ok 19800 -195: ok 19801 -195: ok 19802 -195: ok 19803 -195: ok 19804 -195: ok 19805 -195: ok 19806 -195: ok 19807 -195: ok 19808 -195: ok 19809 -195: ok 19810 -195: ok 19811 -195: ok 19812 -195: ok 19813 -195: ok 19814 -195: ok 19815 -195: ok 19816 -195: ok 19817 -195: ok 19818 -195: ok 19819 -195: ok 19820 -195: ok 19821 -195: ok 19822 -195: ok 19823 -195: ok 19824 -195: ok 19825 -195: ok 19826 -195: ok 19827 -195: ok 19828 -195: ok 19829 -195: ok 19830 -195: ok 19831 -195: ok 19832 -195: ok 19833 -195: ok 19834 -195: ok 19835 -195: ok 19836 -195: ok 19837 -195: ok 19838 -195: ok 19839 -195: ok 19840 -195: ok 19841 -195: ok 19842 -195: ok 19843 -195: ok 19844 -195: ok 19845 -195: ok 19846 -195: ok 19847 -195: ok 19848 -195: ok 19849 -195: ok 19850 -195: ok 19851 -195: ok 19852 -195: ok 19853 -195: ok 19854 -195: ok 19855 -195: ok 19856 -195: ok 19857 -195: ok 19858 -195: ok 19859 -195: ok 19860 -195: ok 19861 -195: ok 19862 -195: ok 19863 -195: ok 19864 -195: ok 19865 -195: ok 19866 -195: ok 19867 -195: ok 19868 -195: ok 19869 -195: ok 19870 -195: ok 19871 -195: ok 19872 -195: ok 19873 -195: ok 19874 -195: ok 19875 -195: ok 19876 -195: ok 19877 -195: ok 19878 -195: ok 19879 -195: ok 19880 -195: ok 19881 -195: ok 19882 -195: ok 19883 -195: ok 19884 -195: ok 19885 -195: ok 19886 -195: ok 19887 -195: ok 19888 -195: ok 19889 -195: ok 19890 -195: ok 19891 -195: ok 19892 -195: ok 19893 -195: ok 19894 -195: ok 19895 -195: ok 19896 -195: ok 19897 -195: ok 19898 -195: ok 19899 -195: ok 19900 -195: ok 19901 -195: ok 19902 -195: ok 19903 -195: ok 19904 -195: ok 19905 -195: ok 19906 -195: ok 19907 -195: ok 19908 -195: ok 19909 -195: ok 19910 -195: ok 19911 -195: ok 19912 -195: ok 19913 -195: ok 19914 -195: ok 19915 -195: ok 19916 -195: ok 19917 -195: ok 19918 -195: ok 19919 -195: ok 19920 -195: ok 19921 -195: ok 19922 -195: ok 19923 -195: ok 19924 -195: ok 19925 -195: ok 19926 -195: ok 19927 -195: ok 19928 -195: ok 19929 -195: ok 19930 -195: ok 19931 -195: ok 19932 -195: ok 19933 -195: ok 19934 -195: ok 19935 -195: ok 19936 -195: ok 19937 -195: ok 19938 -195: ok 19939 -195: ok 19940 -195: ok 19941 -195: ok 19942 -195: ok 19943 -195: ok 19944 -195: ok 19945 -195: ok 19946 -195: ok 19947 -195: ok 19948 -195: ok 19949 -195: ok 19950 -195: ok 19951 -195: ok 19952 -195: ok 19953 -195: ok 19954 -195: ok 19955 -195: ok 19956 -195: ok 19957 -195: ok 19958 -195: ok 19959 -195: ok 19960 -195: ok 19961 -195: ok 19962 -195: ok 19963 -195: ok 19964 -195: ok 19965 -195: ok 19966 -195: ok 19967 -195: ok 19968 -195: ok 19969 -195: ok 19970 -195: ok 19971 -195: ok 19972 -195: ok 19973 -195: ok 19974 -195: ok 19975 -195: ok 19976 -195: ok 19977 -195: ok 19978 -195: ok 19979 -195: ok 19980 -195: ok 19981 -195: ok 19982 -195: ok 19983 -195: ok 19984 -195: ok 19985 -195: ok 19986 -195: ok 19987 -195: ok 19988 -195: ok 19989 -195: ok 19990 -195: ok 19991 -195: ok 19992 -195: ok 19993 -195: ok 19994 -195: ok 19995 -195: ok 19996 -195: ok 19997 -195: ok 19998 -195: ok 19999 -195: ok 20000 -195: ok 20001 -195: ok 20002 -195: ok 20003 -195: ok 20004 -195: ok 20005 -195: ok 20006 -195: ok 20007 -195: ok 20008 -195: ok 20009 -195: ok 20010 -195: ok 20011 -195: ok 20012 -195: ok 20013 -195: ok 20014 -195: ok 20015 -195: ok 20016 -195: ok 20017 -195: ok 20018 -195: ok 20019 -195: ok 20020 -195: ok 20021 -195: ok 20022 -195: ok 20023 -195: ok 20024 -195: ok 20025 -195: ok 20026 -195: ok 20027 -195: ok 20028 -195: ok 20029 -195: ok 20030 -195: ok 20031 -195: ok 20032 -195: ok 20033 -195: ok 20034 -195: ok 20035 -195: ok 20036 -195: ok 20037 -195: ok 20038 -195: ok 20039 -195: ok 20040 -195: ok 20041 -195: ok 20042 -195: ok 20043 -195: ok 20044 -195: ok 20045 -195: ok 20046 -195: ok 20047 -195: ok 20048 -195: ok 20049 -195: ok 20050 -195: ok 20051 -195: ok 20052 -195: ok 20053 -195: ok 20054 -195: ok 20055 -195: ok 20056 -195: ok 20057 -195: ok 20058 -195: ok 20059 -195: ok 20060 -195: ok 20061 -195: ok 20062 -195: ok 20063 -195: ok 20064 -195: ok 20065 -195: ok 20066 -195: ok 20067 -195: ok 20068 -195: ok 20069 -195: ok 20070 -195: ok 20071 -195: ok 20072 -195: ok 20073 -195: ok 20074 -195: ok 20075 -195: ok 20076 -195: ok 20077 -195: ok 20078 -195: ok 20079 -195: ok 20080 -195: ok 20081 -195: ok 20082 -195: ok 20083 -195: ok 20084 -195: ok 20085 -195: ok 20086 -195: ok 20087 -195: ok 20088 -195: ok 20089 -195: ok 20090 -195: ok 20091 -195: ok 20092 -195: ok 20093 -195: ok 20094 -195: ok 20095 -195: ok 20096 -195: ok 20097 -195: ok 20098 -195: ok 20099 -195: ok 20100 -195: ok 20101 -195: ok 20102 -195: ok 20103 -195: ok 20104 -195: ok 20105 -195: ok 20106 -195: ok 20107 -195: ok 20108 -195: ok 20109 -195: ok 20110 -195: ok 20111 -195: ok 20112 -195: ok 20113 -195: ok 20114 -195: ok 20115 -195: ok 20116 -195: ok 20117 -195: ok 20118 -195: ok 20119 -195: ok 20120 -195: ok 20121 -195: ok 20122 -195: ok 20123 -195: ok 20124 -195: ok 20125 -195: ok 20126 -195: ok 20127 -195: ok 20128 -195: ok 20129 -195: ok 20130 -195: ok 20131 -195: ok 20132 -195: ok 20133 -195: ok 20134 -195: ok 20135 -195: ok 20136 -195: ok 20137 -195: ok 20138 -195: ok 20139 -195: ok 20140 -195: ok 20141 -195: ok 20142 -195: ok 20143 -195: ok 20144 -195: ok 20145 -195: ok 20146 -195: ok 20147 -195: ok 20148 -195: ok 20149 -195: ok 20150 -195: ok 20151 -195: ok 20152 -195: ok 20153 -195: ok 20154 -195: ok 20155 -195: ok 20156 -195: ok 20157 -195: ok 20158 -195: ok 20159 -195: ok 20160 -195: ok 20161 -195: ok 20162 -195: ok 20163 -195: ok 20164 -195: ok 20165 -195: ok 20166 -195: ok 20167 -195: ok 20168 -195: ok 20169 -195: ok 20170 -195: ok 20171 -195: ok 20172 -195: ok 20173 -195: ok 20174 -195: ok 20175 -195: ok 20176 -195: ok 20177 -195: ok 20178 -195: ok 20179 -195: ok 20180 -195: ok 20181 -195: ok 20182 -195: ok 20183 -195: ok 20184 -195: ok 20185 -195: ok 20186 -195: ok 20187 -195: ok 20188 -195: ok 20189 -195: ok 20190 -195: ok 20191 -195: ok 20192 -195: ok 20193 -195: ok 20194 -195: ok 20195 -195: ok 20196 -195: ok 20197 -195: ok 20198 -195: ok 20199 -195: ok 20200 -195: ok 20201 -195: ok 20202 -195: ok 20203 -195: ok 20204 -195: ok 20205 -195: ok 20206 -195: ok 20207 -195: ok 20208 -195: ok 20209 -195: ok 20210 -195: ok 20211 -195: ok 20212 -195: ok 20213 -195: ok 20214 -195: ok 20215 -195: ok 20216 -195: ok 20217 -195: ok 20218 -195: ok 20219 -195: ok 20220 -195: ok 20221 -195: ok 20222 -195: ok 20223 -195: ok 20224 -195: ok 20225 -195: ok 20226 -195: ok 20227 -195: ok 20228 -195: ok 20229 -195: ok 20230 -195: ok 20231 -195: ok 20232 -195: ok 20233 -195: ok 20234 -195: ok 20235 -195: ok 20236 -195: ok 20237 -195: ok 20238 -195: ok 20239 -195: ok 20240 -195: ok 20241 -195: ok 20242 -195: ok 20243 -195: ok 20244 -195: ok 20245 -195: ok 20246 -195: ok 20247 -195: ok 20248 -195: ok 20249 -195: ok 20250 -195: ok 20251 -195: ok 20252 -195: ok 20253 -195: ok 20254 -195: ok 20255 -195: ok 20256 -195: ok 20257 -195: ok 20258 -195: ok 20259 -195: ok 20260 -195: ok 20261 -195: ok 20262 -195: ok 20263 -195: ok 20264 -195: ok 20265 -195: ok 20266 -195: ok 20267 -195: ok 20268 -195: ok 20269 -195: ok 20270 -195: ok 20271 -195: ok 20272 -195: ok 20273 -195: ok 20274 -195: ok 20275 -195: ok 20276 -195: ok 20277 -195: ok 20278 -195: ok 20279 -195: ok 20280 -195: ok 20281 -195: ok 20282 -195: ok 20283 -195: ok 20284 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22612 -195: ok 22613 -195: ok 22614 -195: ok 22615 -195: ok 22616 -195: ok 22617 -195: ok 22618 -195: ok 22619 -195: ok 22620 -195: ok 22621 -195: ok 22622 -195: ok 22623 -195: ok 22624 -195: ok 22625 -195: ok 22626 -195: ok 22627 -195: ok 22628 -195: ok 22629 -195: ok 22630 -195: ok 22631 -195: ok 22632 -195: ok 22633 -195: ok 22634 -195: ok 22635 -195: ok 22636 -195: ok 22637 -195: ok 22638 -195: ok 22639 -195: ok 22640 -195: ok 22641 -195: ok 22642 -195: ok 22643 -195: ok 22644 -195: ok 22645 -195: ok 22646 -195: ok 22647 -195: ok 22648 -195: ok 22649 -195: ok 22650 -195: ok 22651 -195: ok 22652 -195: ok 22653 -195: ok 22654 -195: ok 22655 -195: ok 22656 -195: ok 22657 -195: ok 22658 -195: ok 22659 -195: ok 22660 -195: ok 22661 -195: ok 22662 -195: ok 22663 -195: ok 22664 -195: ok 22665 -195: ok 22666 -195: ok 22667 -195: ok 22668 -195: ok 22669 -195: ok 22670 -195: ok 22671 -195: ok 22672 -195: ok 22673 -195: ok 22674 -195: ok 22675 -195: ok 22676 -195: ok 22677 -195: ok 22678 -195: ok 22679 -195: ok 22680 -195: ok 22681 -195: ok 22682 -195: ok 22683 -195: ok 22684 -195: ok 22685 -195: ok 22686 -195: ok 22687 -195: ok 22688 -195: ok 22689 -195: ok 22690 -195: ok 22691 -195: ok 22692 -195: ok 22693 -195: ok 22694 -195: ok 22695 -195: ok 22696 -195: ok 22697 -195: ok 22698 -195: ok 22699 -195: ok 22700 -195: ok 22701 -195: ok 22702 -195: ok 22703 -195: ok 22704 -195: ok 22705 -195: ok 22706 -195: ok 22707 -195: ok 22708 -195: ok 22709 -195: ok 22710 -195: ok 22711 -195: ok 22712 -195: ok 22713 -195: ok 22714 -195: ok 22715 -195: ok 22716 -195: ok 22717 -195: ok 22718 -195: ok 22719 -195: ok 22720 -195: ok 22721 -195: ok 22722 -195: ok 22723 -195: ok 22724 -195: ok 22725 -195: ok 22726 -195: ok 22727 -195: ok 22728 -195: ok 22729 -195: ok 22730 -195: ok 22731 -195: ok 22732 -195: ok 22733 -195: ok 22734 -195: ok 22735 -195: ok 22736 -195: ok 22737 -195: ok 22738 -195: ok 22739 -195: ok 22740 -195: ok 22741 -195: ok 22742 -195: ok 22743 -195: ok 22744 -195: ok 22745 -195: ok 22746 -195: ok 22747 -195: ok 22748 -195: ok 22749 -195: ok 22750 -195: ok 22751 -195: ok 22752 -195: ok 22753 -195: ok 22754 -195: ok 22755 -195: ok 22756 -195: ok 22757 -195: ok 22758 -195: ok 22759 -195: ok 22760 -195: ok 22761 -195: ok 22762 -195: ok 22763 -195: ok 22764 -195: ok 22765 -195: ok 22766 -195: ok 22767 -195: ok 22768 -195: ok 22769 -195: ok 22770 -195: ok 22771 -195: ok 22772 -195: ok 22773 -195: ok 22774 -195: ok 22775 -195: ok 22776 -195: ok 22777 -195: ok 22778 -195: ok 22779 -195: ok 22780 -195: ok 22781 -195: ok 22782 -195: ok 22783 -195: ok 22784 -195: ok 22785 -195: ok 22786 -195: ok 22787 -195: ok 22788 -195: ok 22789 -195: ok 22790 -195: ok 22791 -195: ok 22792 -195: ok 22793 -195: ok 22794 -195: ok 22795 -195: ok 22796 -195: ok 22797 -195: ok 22798 -195: ok 22799 -195: ok 22800 -195: ok 22801 -195: ok 22802 -195: ok 22803 -195: ok 22804 -195: ok 22805 -195: ok 22806 -195: ok 22807 -195: ok 22808 -195: ok 22809 -195: ok 22810 -195: ok 22811 -195: ok 22812 -195: ok 22813 -195: ok 22814 -195: ok 22815 -195: ok 22816 -195: ok 22817 -195: ok 22818 -195: ok 22819 -195: ok 22820 -195: ok 22821 -195: ok 22822 -195: ok 22823 -195: ok 22824 -195: ok 22825 -195: ok 22826 -195: ok 22827 -195: ok 22828 -195: ok 22829 -195: ok 22830 -195: ok 22831 -195: ok 22832 -195: ok 22833 -195: ok 22834 -195: ok 22835 -195: ok 22836 -195: ok 22837 -195: ok 22838 -195: ok 22839 -195: ok 22840 -195: ok 22841 -195: ok 22842 -195: ok 22843 -195: ok 22844 -195: ok 22845 -195: ok 22846 -195: ok 22847 -195: ok 22848 -195: ok 22849 -195: ok 22850 -195: ok 22851 -195: ok 22852 -195: ok 22853 -195: ok 22854 -195: ok 22855 -195: ok 22856 -195: ok 22857 -195: ok 22858 -195: ok 22859 -195: ok 22860 -195: ok 22861 -195: ok 22862 -195: ok 22863 -195: ok 22864 -195: ok 22865 -195: ok 22866 -195: ok 22867 -195: ok 22868 -195: ok 22869 -195: ok 22870 -195: ok 22871 -195: ok 22872 -195: ok 22873 -195: ok 22874 -195: ok 22875 -195: ok 22876 -195: ok 22877 -195: ok 22878 -195: ok 22879 -195: ok 22880 -195: ok 22881 -195: ok 22882 -195: ok 22883 -195: ok 22884 -195: ok 22885 -195: ok 22886 -195: ok 22887 -195: ok 22888 -195: ok 22889 -195: ok 22890 -195: ok 22891 -195: ok 22892 -195: ok 22893 -195: ok 22894 -195: ok 22895 -195: ok 22896 -195: ok 22897 -195: ok 22898 -195: ok 22899 -195: ok 22900 -195: ok 22901 -195: ok 22902 -195: ok 22903 -195: ok 22904 -195: ok 22905 -195: ok 22906 -195: ok 22907 -195: ok 22908 -195: ok 22909 -195: ok 22910 -195: ok 22911 -195: ok 22912 -195: ok 22913 -195: ok 22914 -195: ok 22915 -195: ok 22916 -195: ok 22917 -195: ok 22918 -195: ok 22919 -195: ok 22920 -195: ok 22921 -195: ok 22922 -195: ok 22923 -195: ok 22924 -195: ok 22925 -195: ok 22926 -195: ok 22927 -195: ok 22928 -195: ok 22929 -195: ok 22930 -195: ok 22931 -195: ok 22932 -195: ok 22933 -195: ok 22934 -195: ok 22935 -195: ok 22936 -195: ok 22937 -195: ok 22938 -195: ok 22939 -195: ok 22940 -195: ok 22941 -195: ok 22942 -195: ok 22943 -195: ok 22944 -195: ok 22945 -195: ok 22946 -195: ok 22947 -195: ok 22948 -195: ok 22949 -195: ok 22950 -195: ok 22951 -195: ok 22952 -195: ok 22953 -195: ok 22954 -195: ok 22955 -195: ok 22956 -195: ok 22957 -195: ok 22958 -195: ok 22959 -195: ok 22960 -195: ok 22961 -195: ok 22962 -195: ok 22963 -195: ok 22964 -195: ok 22965 -195: ok 22966 -195: ok 22967 -195: ok 22968 -195: ok 22969 -195: ok 22970 -195: ok 22971 -195: ok 22972 -195: ok 22973 -195: ok 22974 -195: ok 22975 -195: ok 22976 -195: ok 22977 -195: ok 22978 -195: ok 22979 -195: ok 22980 -195: ok 22981 -195: ok 22982 -195: ok 22983 -195: ok 22984 -195: ok 22985 -195: ok 22986 -195: ok 22987 -195: ok 22988 -195: ok 22989 -195: ok 22990 -195: ok 22991 -195: ok 22992 -195: ok 22993 -195: ok 22994 -195: ok 22995 -195: ok 22996 -195: ok 22997 -195: ok 22998 -195: ok 22999 -195: ok 23000 -195: # math: passed testDistancesAnglesOrthogonality -195: 1..23000 -195: # math: all tests are successful -178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) -178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) -178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) -178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) -178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) -178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) -178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) -178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) -178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) -178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) -178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) -178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) -178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) -178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) -178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) -178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) -178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) -178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) -178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) -178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) -178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) -178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) -178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) -178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) -178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) -178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) -178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) -178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) -178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) -178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) -178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) -178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lqd_cmi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lr8_ihs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lt8_cbh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lv0_ger.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvk_mnt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvu_9pp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lw2_u05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwv_ang.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lww_brg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwx_azd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lx6_zam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lxc_aym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly3_cog.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly4_coq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0n_hcp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0o_mpm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0p_elp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m13_hyf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m1o_caa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2p_hna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2q_mnx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2r_mny.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m48_frg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m49_cmm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m51_tsx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m52_p17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5b_bn1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5c_brh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5e_am1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m66_bcp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m67_boa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m6w_12h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m78_clz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m79_mq1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7a_mqu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7q_dqo.sdf -194: ok 15911 -194: ok 15912 -194: ok 15913 -194: ok 15914 -194: ok 15915 -194: ok 15916 -194: ok 15917 -194: ok 15918 -194: ok 15919 -194: ok 15920 -194: ok 15921 -194: ok 15922 -194: ok 15923 -194: ok 15924 -194: ok 15925 -194: ok 15926 -194: ok 15927 -194: ok 15928 -194: ok 15929 -194: ok 15930 -194: ok 15931 -194: ok 15932 -194: ok 15933 -194: ok 15934 -194: ok 15935 -194: ok 15936 -194: ok 15937 -194: ok 15938 -194: ok 15939 -194: ok 15940 -194: ok 15941 -194: ok 15942 -194: ok 15943 -194: ok 15944 -194: ok 15945 -194: ok 15946 -194: ok 15947 -194: ok 15948 -194: ok 15949 -194: ok 15950 -194: ok 15951 -194: ok 15952 -194: ok 15953 -194: ok 15954 -194: ok 15955 -194: ok 15956 -194: ok 15957 -194: ok 15958 -194: ok 15959 -194: ok 15960 -194: ok 15961 -194: ok 15962 -194: ok 15963 -194: ok 15964 -194: ok 15965 -194: ok 15966 -194: ok 15967 -194: ok 15968 -194: ok 15969 -194: ok 15970 -194: ok 15971 -194: ok 15972 -194: ok 15973 -194: ok 15974 -194: ok 15975 -194: ok 15976 -194: ok 15977 -194: ok 15978 -194: ok 15979 -194: ok 15980 -194: ok 15981 -194: ok 15982 -194: ok 15983 -194: ok 15984 -194: ok 15985 -194: ok 15986 -194: ok 15987 -194: ok 15988 -194: ok 15989 -194: ok 15990 -194: ok 15991 -194: ok 15992 -194: ok 15993 -194: ok 15994 -194: ok 15995 -194: ok 15996 -194: ok 15997 -194: ok 15998 -194: ok 15999 -194: ok 16000 -194: ok 16001 -194: ok 16002 -194: ok 16003 -194: ok 16004 -194: ok 16005 -194: ok 16006 -194: ok 16007 -194: ok 16008 -194: ok 16009 -194: ok 16010 -194: ok 16011 -194: ok 16012 -194: ok 16013 -194: ok 16014 -194: ok 16015 -194: ok 16016 -194: ok 16017 -194: ok 16018 -194: ok 16019 -194: ok 16020 -194: ok 16021 -194: ok 16022 -194: ok 16023 -194: ok 16024 -194: ok 16025 -194: ok 16026 -194: ok 16027 -194: ok 16028 -194: ok 16029 -194: ok 16030 -194: ok 16031 -194: ok 16032 -194: ok 16033 -194: ok 16034 -194: ok 16035 -194: ok 16036 -194: ok 16037 -194: ok 16038 -194: ok 16039 -194: ok 16040 -194: ok 16041 -194: ok 16042 -194: ok 16043 -194: ok 16044 -194: ok 16045 -194: ok 16046 -194: ok 16047 -194: ok 16048 -194: ok 16049 -194: ok 16050 -194: ok 16051 -194: ok 16052 -194: ok 16053 -194: ok 16054 -194: ok 16055 -194: ok 16056 -194: ok 16057 -194: ok 16058 -194: ok 16059 -194: ok 16060 -194: ok 16061 -194: ok 16062 -194: ok 16063 -194: ok 16064 -194: ok 16065 -194: ok 16066 -194: ok 16067 -194: ok 16068 -194: ok 16069 -194: ok 16070 -194: ok 16071 -194: ok 16072 -194: ok 16073 -194: ok 16074 -194: ok 16075 -194: ok 16076 -194: ok 16077 -194: ok 16078 -194: ok 16079 -194: ok 16080 -194: ok 16081 -194: ok 16082 -194: ok 16083 -194: ok 16084 -194: ok 16085 -194: ok 16086 -194: ok 16087 -194: ok 16088 -194: ok 16089 -194: ok 16090 -194: ok 16091 -194: ok 16092 -194: ok 16093 -194: ok 16094 -194: ok 16095 -194: ok 16096 -194: ok 16097 -194: ok 16098 -194: ok 16099 -194: ok 16100 -194: ok 16101 -194: ok 16102 -194: ok 16103 -194: ok 16104 -194: ok 16105 -194: ok 16106 -194: ok 16107 -194: ok 16108 -194: ok 16109 -194: ok 16110 -194: ok 16111 -194: ok 16112 -194: ok 16113 -194: ok 16114 -194: ok 16115 -194: ok 16116 -194: ok 16117 -194: ok 16118 -194: ok 16119 -194: ok 16120 -194: ok 16121 -194: ok 16122 -194: ok 16123 -194: ok 16124 -194: ok 16125 -194: ok 16126 -194: ok 16127 -194: ok 16128 -194: ok 16129 -194: ok 16130 -194: ok 16131 -194: ok 16132 -194: ok 16133 -194: ok 16134 -194: ok 16135 -194: ok 16136 -194: ok 16137 -194: ok 16138 -194: ok 16139 -194: ok 16140 -194: ok 16141 -194: ok 16142 -194: ok 16143 -194: ok 16144 -194: ok 16145 -194: ok 16146 -194: ok 16147 -194: ok 16148 -194: ok 16149 -194: ok 16150 -194: ok 16151 -194: ok 16152 -194: ok 16153 -194: ok 16154 -194: ok 16155 -194: ok 16156 -194: ok 16157 -194: ok 16158 -194: ok 16159 -194: ok 16160 -194: ok 16161 -194: ok 16162 -194: ok 16163 -194: ok 16164 -194: ok 16165 -194: ok 16166 -194: ok 16167 -194: ok 16168 -194: ok 16169 -194: ok 16170 -194: ok 16171 -194: ok 16172 -194: ok 16173 -194: ok 16174 -194: ok 16175 -194: ok 16176 -194: ok 16177 -194: ok 16178 -194: ok 16179 -194: ok 16180 -194: ok 16181 -194: ok 16182 -194: ok 16183 -194: ok 16184 -194: ok 16185 -194: ok 16186 -194: ok 16187 -194: ok 16188 -194: ok 16189 -194: ok 16190 -194: ok 16191 -194: ok 16192 -194: ok 16193 -194: ok 16194 -194: ok 16195 -194: ok 16196 -194: ok 16197 -194: ok 16198 -194: ok 16199 -194: ok 16200 -194: ok 16201 -194: ok 16202 -194: ok 16203 -194: ok 16204 -194: ok 16205 -194: ok 16206 -194: ok 16207 -194: ok 16208 -194: ok 16209 -194: ok 16210 -194: ok 16211 -194: ok 16212 -194: ok 16213 -194: ok 16214 -194: ok 16215 -194: ok 16216 -194: ok 16217 -194: ok 16218 -194: ok 16219 -194: ok 16220 -194: ok 16221 -194: ok 16222 -194: ok 16223 -194: ok 16224 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17222 -194: ok 17223 -194: ok 17224 -194: ok 17225 -194: ok 17226 -194: ok 17227 -194: ok 17228 -194: ok 17229 -194: ok 17230 -194: ok 17231 -194: ok 17232 -194: ok 17233 -194: ok 17234 -194: ok 17235 -194: ok 17236 -194: ok 17237 -194: ok 17238 -194: ok 17239 -194: ok 17240 -194: ok 17241 -194: ok 17242 -194: ok 17243 -194: ok 17244 -194: ok 17245 -194: ok 17246 -194: ok 17247 -194: ok 17248 -194: ok 17249 -194: ok 17250 -194: ok 17251 -194: ok 17252 -194: ok 17253 -194: ok 17254 -194: ok 17255 -194: ok 17256 -194: ok 17257 -194: ok 17258 -194: ok 17259 -194: ok 17260 -194: ok 17261 -194: ok 17262 -194: ok 17263 -194: ok 17264 -194: ok 17265 -194: ok 17266 -194: ok 17267 -194: ok 17268 -194: ok 17269 -194: ok 17270 -194: ok 17271 -194: ok 17272 -194: ok 17273 -194: ok 17274 -194: ok 17275 -194: ok 17276 -194: ok 17277 -194: ok 17278 -194: ok 17279 -194: ok 17280 -194: ok 17281 -194: ok 17282 -194: ok 17283 -194: ok 17284 -194: ok 17285 -194: ok 17286 -194: ok 17287 -194: ok 17288 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17355 -194: ok 17356 -194: ok 17357 -194: ok 17358 -194: ok 17359 -194: ok 17360 -194: ok 17361 -194: ok 17362 -194: ok 17363 -194: ok 17364 -194: ok 17365 -194: ok 17366 -194: ok 17367 -194: ok 17368 -194: ok 17369 -194: ok 17370 -194: ok 17371 -194: ok 17372 -194: ok 17373 -194: ok 17374 -194: ok 17375 -194: ok 17376 -194: ok 17377 -194: ok 17378 -194: ok 17379 -194: ok 17380 -194: ok 17381 -194: ok 17382 -194: ok 17383 -194: ok 17384 -194: ok 17385 -194: ok 17386 -194: ok 17387 -194: ok 17388 -194: ok 17389 -194: ok 17390 -194: ok 17391 -194: ok 17392 -194: ok 17393 -194: ok 17394 -194: ok 17395 -194: ok 17396 -194: ok 17397 -194: ok 17398 -194: ok 17399 -194: ok 17400 -194: ok 17401 -194: ok 17402 -194: ok 17403 -194: ok 17404 -194: ok 17405 -194: ok 17406 -194: ok 17407 -194: ok 17408 -194: ok 17409 -194: ok 17410 -194: ok 17411 -194: ok 17412 -194: ok 17413 -194: ok 17414 -194: ok 17415 -194: ok 17416 -194: ok 17417 -194: ok 17418 -194: ok 17419 -194: ok 17420 -194: ok 17421 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17621 -194: ok 17622 -194: ok 17623 -194: ok 17624 -194: ok 17625 -194: ok 17626 -194: ok 17627 -194: ok 17628 -194: ok 17629 -194: ok 17630 -194: ok 17631 -194: ok 17632 -194: ok 17633 -194: ok 17634 -194: ok 17635 -194: ok 17636 -194: ok 17637 -194: ok 17638 -194: ok 17639 -194: ok 17640 -194: ok 17641 -194: ok 17642 -194: ok 17643 -194: ok 17644 -194: ok 17645 -194: ok 17646 -194: ok 17647 -194: ok 17648 -194: ok 17649 -194: ok 17650 -194: ok 17651 -194: ok 17652 -194: ok 17653 -194: ok 17654 -194: ok 17655 -194: ok 17656 -194: ok 17657 -194: ok 17658 -194: ok 17659 -194: ok 17660 -194: ok 17661 -194: ok 17662 -194: ok 17663 -194: ok 17664 -194: ok 17665 -194: ok 17666 -194: ok 17667 -194: ok 17668 -194: ok 17669 -194: ok 17670 -194: ok 17671 -194: ok 17672 -194: ok 17673 -194: ok 17674 -194: ok 17675 -194: ok 17676 -194: ok 17677 -194: ok 17678 -194: ok 17679 -194: ok 17680 -194: ok 17681 -194: ok 17682 -194: ok 17683 -194: ok 17684 -194: ok 17685 -194: ok 17686 -194: ok 17687 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17754 -194: ok 17755 -194: ok 17756 -194: ok 17757 -194: ok 17758 -194: ok 17759 -194: ok 17760 -194: ok 17761 -194: ok 17762 -194: ok 17763 -194: ok 17764 -194: ok 17765 -194: ok 17766 -194: ok 17767 -194: ok 17768 -194: ok 17769 -194: ok 17770 -194: ok 17771 -194: ok 17772 -194: ok 17773 -194: ok 17774 -194: ok 17775 -194: ok 17776 -194: ok 17777 -194: ok 17778 -194: ok 17779 -194: ok 17780 -194: ok 17781 -194: ok 17782 -194: ok 17783 -194: ok 17784 -194: ok 17785 -194: ok 17786 -194: ok 17787 -194: ok 17788 -194: ok 17789 -194: ok 17790 -194: ok 17791 -194: ok 17792 -194: ok 17793 -194: ok 17794 -194: ok 17795 -194: ok 17796 -194: ok 17797 -194: ok 17798 -194: ok 17799 -194: ok 17800 -194: ok 17801 -194: ok 17802 -194: ok 17803 -194: ok 17804 -194: ok 17805 -194: ok 17806 -194: ok 17807 -194: ok 17808 -194: ok 17809 -194: ok 17810 -194: ok 17811 -194: ok 17812 -194: ok 17813 -194: ok 17814 -194: ok 17815 -194: ok 17816 -194: ok 17817 -194: ok 17818 -194: ok 17819 -194: ok 17820 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18153 -194: ok 18154 -194: ok 18155 -194: ok 18156 -194: ok 18157 -194: ok 18158 -194: ok 18159 -194: ok 18160 -194: ok 18161 -194: ok 18162 -194: ok 18163 -194: ok 18164 -194: ok 18165 -194: ok 18166 -194: ok 18167 -194: ok 18168 -194: ok 18169 -194: ok 18170 -194: ok 18171 -194: ok 18172 -194: ok 18173 -194: ok 18174 -194: ok 18175 -194: ok 18176 -194: ok 18177 -194: ok 18178 -194: ok 18179 -194: ok 18180 -194: ok 18181 -194: ok 18182 -194: ok 18183 -194: ok 18184 -194: ok 18185 -194: ok 18186 -194: ok 18187 -194: ok 18188 -194: ok 18189 -194: ok 18190 -194: ok 18191 -194: ok 18192 -194: ok 18193 -194: ok 18194 -194: ok 18195 -194: ok 18196 -194: ok 18197 -194: ok 18198 -194: ok 18199 -194: ok 18200 -194: ok 18201 -194: ok 18202 -194: ok 18203 -194: ok 18204 -194: ok 18205 -194: ok 18206 -194: ok 18207 -194: ok 18208 -194: ok 18209 -194: ok 18210 -194: ok 18211 -194: ok 18212 -194: ok 18213 -194: ok 18214 -194: ok 18215 -194: ok 18216 -194: ok 18217 -194: ok 18218 -194: ok 18219 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18286 -194: ok 18287 -194: ok 18288 -194: ok 18289 -194: ok 18290 -194: ok 18291 -194: ok 18292 -194: ok 18293 -194: ok 18294 -194: ok 18295 -194: ok 18296 -194: ok 18297 -194: ok 18298 -194: ok 18299 -194: ok 18300 -194: ok 18301 -194: ok 18302 -194: ok 18303 -194: ok 18304 -194: ok 18305 -194: ok 18306 -194: ok 18307 -194: ok 18308 -194: ok 18309 -194: ok 18310 -194: ok 18311 -194: ok 18312 -194: ok 18313 -194: ok 18314 -194: ok 18315 -194: ok 18316 -194: ok 18317 -194: ok 18318 -194: ok 18319 -194: ok 18320 -194: ok 18321 -194: ok 18322 -194: ok 18323 -194: ok 18324 -194: ok 18325 -194: ok 18326 -194: ok 18327 -194: ok 18328 -194: ok 18329 -194: ok 18330 -194: ok 18331 -194: ok 18332 -194: ok 18333 -194: ok 18334 -194: ok 18335 -194: ok 18336 -194: ok 18337 -194: ok 18338 -194: ok 18339 -194: ok 18340 -194: ok 18341 -194: ok 18342 -194: ok 18343 -194: ok 18344 -194: ok 18345 -194: ok 18346 -194: ok 18347 -194: ok 18348 -194: ok 18349 -194: ok 18350 -194: ok 18351 -194: ok 18352 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18419 -194: ok 18420 -194: ok 18421 -194: ok 18422 -194: ok 18423 -194: ok 18424 -194: ok 18425 -194: ok 18426 -194: ok 18427 -194: ok 18428 -194: ok 18429 -194: ok 18430 -194: ok 18431 -194: ok 18432 -194: ok 18433 -194: ok 18434 -194: ok 18435 -194: ok 18436 -194: ok 18437 -194: ok 18438 -194: ok 18439 -194: ok 18440 -194: ok 18441 -194: ok 18442 -194: ok 18443 -194: ok 18444 -194: ok 18445 -194: ok 18446 -194: ok 18447 -194: ok 18448 -194: ok 18449 -194: ok 18450 -194: ok 18451 -194: ok 18452 -194: ok 18453 -194: ok 18454 -194: ok 18455 -194: ok 18456 -194: ok 18457 -194: ok 18458 -194: ok 18459 -194: ok 18460 -194: ok 18461 -194: ok 18462 -194: ok 18463 -194: ok 18464 -194: ok 18465 -194: ok 18466 -194: ok 18467 -194: ok 18468 -194: ok 18469 -194: ok 18470 -194: ok 18471 -194: ok 18472 -194: ok 18473 -194: ok 18474 -194: ok 18475 -194: ok 18476 -194: ok 18477 -194: ok 18478 -194: ok 18479 -194: ok 18480 -194: ok 18481 -194: ok 18482 -194: ok 18483 -194: ok 18484 -194: ok 18485 -194: ok 18486 -194: ok 18487 -194: ok 18488 -194: ok 18489 -194: ok 18490 -194: ok 18491 -194: ok 18492 -194: ok 18493 -194: ok 18494 -194: ok 18495 -194: ok 18496 -194: ok 18497 -194: ok 18498 -194: ok 18499 -194: ok 18500 -194: ok 18501 -194: ok 18502 -194: ok 18503 -194: ok 18504 -194: ok 18505 -194: ok 18506 -194: ok 18507 -194: ok 18508 -194: ok 18509 -194: ok 18510 -194: ok 18511 -194: ok 18512 -194: ok 18513 -194: ok 18514 -194: ok 18515 -194: ok 18516 -194: ok 18517 -194: ok 18518 -194: ok 18519 -194: ok 18520 -194: ok 18521 -194: ok 18522 -194: ok 18523 -194: ok 18524 -194: ok 18525 -194: ok 18526 -194: ok 18527 -194: ok 18528 -194: ok 18529 -194: ok 18530 -194: ok 18531 -194: ok 18532 -194: ok 18533 -194: ok 18534 -194: ok 18535 -194: ok 18536 -194: ok 18537 -194: ok 18538 -194: ok 18539 -194: ok 18540 -194: ok 18541 -194: ok 18542 -194: ok 18543 -194: ok 18544 -194: ok 18545 -194: ok 18546 -194: ok 18547 -194: ok 18548 -194: ok 18549 -194: ok 18550 -194: ok 18551 -194: ok 18552 -194: ok 18553 -194: ok 18554 -194: ok 18555 -194: ok 18556 -194: ok 18557 -194: ok 18558 -194: ok 18559 -194: ok 18560 -194: ok 18561 -194: ok 18562 -194: ok 18563 -194: ok 18564 -194: ok 18565 -194: ok 18566 -194: ok 18567 -194: ok 18568 -194: ok 18569 -194: ok 18570 -194: ok 18571 -194: ok 18572 -194: ok 18573 -194: ok 18574 -194: ok 18575 -194: ok 18576 -194: ok 18577 -194: ok 18578 -194: ok 18579 -194: ok 18580 -194: ok 18581 -194: ok 18582 -194: ok 18583 -194: ok 18584 -194: ok 18585 -194: ok 18586 -194: ok 18587 -194: ok 18588 -194: ok 18589 -194: ok 18590 -194: ok 18591 -194: ok 18592 -194: ok 18593 -194: ok 18594 -194: ok 18595 -194: ok 18596 -194: ok 18597 -194: ok 18598 -194: ok 18599 -194: ok 18600 -194: ok 18601 -194: ok 18602 -194: ok 18603 -194: ok 18604 -194: ok 18605 -194: ok 18606 -194: ok 18607 -194: ok 18608 -194: ok 18609 -194: ok 18610 -194: ok 18611 -194: ok 18612 -194: ok 18613 -194: ok 18614 -194: ok 18615 -194: ok 18616 -194: ok 18617 -194: ok 18618 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18685 -194: ok 18686 -194: ok 18687 -194: ok 18688 -194: ok 18689 -194: ok 18690 -194: ok 18691 -194: ok 18692 -194: ok 18693 -194: ok 18694 -194: ok 18695 -194: ok 18696 -194: ok 18697 -194: ok 18698 -194: ok 18699 -194: ok 18700 -194: ok 18701 -194: ok 18702 -194: ok 18703 -194: ok 18704 -194: ok 18705 -194: ok 18706 -194: ok 18707 -194: ok 18708 -194: ok 18709 -194: ok 18710 -194: ok 18711 -194: ok 18712 -194: ok 18713 -194: ok 18714 -194: ok 18715 -194: ok 18716 -194: ok 18717 -194: ok 18718 -194: ok 18719 -194: ok 18720 -194: ok 18721 -194: ok 18722 -194: ok 18723 -194: ok 18724 -194: ok 18725 -194: ok 18726 -194: ok 18727 -194: ok 18728 -194: ok 18729 -194: ok 18730 -194: ok 18731 -194: ok 18732 -194: ok 18733 -194: ok 18734 -194: ok 18735 -194: ok 18736 -194: ok 18737 -194: ok 18738 -194: ok 18739 -194: ok 18740 -194: ok 18741 -194: ok 18742 -194: ok 18743 -194: ok 18744 -194: ok 18745 -194: ok 18746 -194: ok 18747 -194: ok 18748 -194: ok 18749 -194: ok 18750 -194: ok 18751 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18818 -194: ok 18819 -194: ok 18820 -194: ok 18821 -194: ok 18822 -194: ok 18823 -194: ok 18824 -194: ok 18825 -194: ok 18826 -194: ok 18827 -194: ok 18828 -194: ok 18829 -194: ok 18830 -194: ok 18831 -194: ok 18832 -194: ok 18833 -194: ok 18834 -194: ok 18835 -194: ok 18836 -194: ok 18837 -194: ok 18838 -194: ok 18839 -194: ok 18840 -194: ok 18841 -194: ok 18842 -194: ok 18843 -194: ok 18844 -194: ok 18845 -194: ok 18846 -194: ok 18847 -194: ok 18848 -194: ok 18849 -194: ok 18850 -194: ok 18851 -194: ok 18852 -194: ok 18853 -194: ok 18854 -194: ok 18855 -194: ok 18856 -194: ok 18857 -194: ok 18858 -194: ok 18859 -194: ok 18860 -194: ok 18861 -194: ok 18862 -194: ok 18863 -194: ok 18864 -194: ok 18865 -194: ok 18866 -194: ok 18867 -194: ok 18868 -194: ok 18869 -194: ok 18870 -194: ok 18871 -194: ok 18872 -194: ok 18873 -194: ok 18874 -194: ok 18875 -194: ok 18876 -194: ok 18877 -194: ok 18878 -194: ok 18879 -194: ok 18880 -194: ok 18881 -194: ok 18882 -194: ok 18883 -194: ok 18884 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18951 -194: ok 18952 -194: ok 18953 -194: ok 18954 -194: ok 18955 -194: ok 18956 -194: ok 18957 -194: ok 18958 -194: ok 18959 -194: ok 18960 -194: ok 18961 -194: ok 18962 -194: ok 18963 -194: ok 18964 -194: ok 18965 -194: ok 18966 -194: ok 18967 -194: ok 18968 -194: ok 18969 -194: ok 18970 -194: ok 18971 -194: ok 18972 -194: ok 18973 -194: ok 18974 -194: ok 18975 -194: ok 18976 -194: ok 18977 -194: ok 18978 -194: ok 18979 -194: ok 18980 -194: ok 18981 -194: ok 18982 -194: ok 18983 -194: ok 18984 -194: ok 18985 -194: ok 18986 -194: ok 18987 -194: ok 18988 -194: ok 18989 -194: ok 18990 -194: ok 18991 -194: ok 18992 -194: ok 18993 -194: ok 18994 -194: ok 18995 -194: ok 18996 -194: ok 18997 -194: ok 18998 -194: ok 18999 -194: ok 19000 -194: ok 19001 -194: ok 19002 -194: ok 19003 -194: ok 19004 -194: ok 19005 -194: ok 19006 -194: ok 19007 -194: ok 19008 -194: ok 19009 -194: ok 19010 -194: ok 19011 -194: ok 19012 -194: ok 19013 -194: ok 19014 -194: ok 19015 -194: ok 19016 -194: ok 19017 -194: ok 19018 -194: ok 19019 -194: ok 19020 -194: ok 19021 -194: ok 19022 -194: ok 19023 -194: ok 19024 -194: ok 19025 -194: ok 19026 -194: ok 19027 -194: ok 19028 -194: ok 19029 -194: ok 19030 -194: ok 19031 -194: ok 19032 -194: ok 19033 -194: ok 19034 -194: ok 19035 -194: ok 19036 -194: ok 19037 -194: ok 19038 -194: ok 19039 -194: ok 19040 -194: ok 19041 -194: ok 19042 -194: ok 19043 -194: ok 19044 -194: ok 19045 -194: ok 19046 -194: ok 19047 -194: ok 19048 -194: ok 19049 -194: ok 19050 -194: ok 19051 -194: ok 19052 -194: ok 19053 -194: ok 19054 -194: ok 19055 -194: ok 19056 -194: ok 19057 -194: ok 19058 -194: ok 19059 -194: ok 19060 -194: ok 19061 -194: ok 19062 -194: ok 19063 -194: ok 19064 -194: ok 19065 -194: ok 19066 -194: ok 19067 -194: ok 19068 -194: ok 19069 -194: ok 19070 -194: ok 19071 -194: ok 19072 -194: ok 19073 -194: ok 19074 -194: ok 19075 -194: ok 19076 -194: ok 19077 -194: ok 19078 -194: ok 19079 -194: ok 19080 -194: ok 19081 -194: ok 19082 -194: ok 19083 -194: ok 19084 -194: ok 19085 -194: ok 19086 -194: ok 19087 -194: ok 19088 -194: ok 19089 -194: ok 19090 -194: ok 19091 -194: ok 19092 -194: ok 19093 -194: ok 19094 -194: ok 19095 -194: ok 19096 -194: ok 19097 -194: ok 19098 -194: ok 19099 -194: ok 19100 -194: ok 19101 -194: ok 19102 -194: ok 19103 -194: ok 19104 -194: ok 19105 -194: ok 19106 -194: ok 19107 -194: ok 19108 -194: ok 19109 -194: ok 19110 -194: ok 19111 -194: ok 19112 -194: ok 19113 -194: ok 19114 -194: ok 19115 -194: ok 19116 -194: ok 19117 -194: ok 19118 -194: ok 19119 -194: ok 19120 -194: ok 19121 -194: ok 19122 -194: ok 19123 -194: ok 19124 -194: ok 19125 -194: ok 19126 -194: ok 19127 -194: ok 19128 -194: ok 19129 -194: ok 19130 -194: ok 19131 -194: ok 19132 -194: ok 19133 -194: ok 19134 -194: ok 19135 -194: ok 19136 -194: ok 19137 -194: ok 19138 -194: ok 19139 -194: ok 19140 -194: ok 19141 -194: ok 19142 -194: ok 19143 -194: ok 19144 -194: ok 19145 -194: ok 19146 -194: ok 19147 -194: ok 19148 -194: ok 19149 -194: ok 19150 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19217 -194: ok 19218 -194: ok 19219 -194: ok 19220 -194: ok 19221 -194: ok 19222 -194: ok 19223 -194: ok 19224 -194: ok 19225 -194: ok 19226 -194: ok 19227 -194: ok 19228 -194: ok 19229 -194: ok 19230 -194: ok 19231 -194: ok 19232 -194: ok 19233 -194: ok 19234 -194: ok 19235 -194: ok 19236 -194: ok 19237 -194: ok 19238 -194: ok 19239 -194: ok 19240 -194: ok 19241 -194: ok 19242 -194: ok 19243 -194: ok 19244 -194: ok 19245 -194: ok 19246 -194: ok 19247 -194: ok 19248 -194: ok 19249 -194: ok 19250 -194: ok 19251 -194: ok 19252 -194: ok 19253 -194: ok 19254 -194: ok 19255 -194: ok 19256 -194: ok 19257 -194: ok 19258 -194: ok 19259 -194: ok 19260 -194: ok 19261 -194: ok 19262 -194: ok 19263 -194: ok 19264 -194: ok 19265 -194: ok 19266 -194: ok 19267 -194: ok 19268 -194: ok 19269 -194: ok 19270 -194: ok 19271 -194: ok 19272 -194: ok 19273 -194: ok 19274 -194: ok 19275 -194: ok 19276 -194: ok 19277 -194: ok 19278 -194: ok 19279 -194: ok 19280 -194: ok 19281 -194: ok 19282 -194: ok 19283 -194: ok 19284 -194: ok 19285 -194: ok 19286 -194: ok 19287 -194: ok 19288 -194: ok 19289 -194: ok 19290 -194: ok 19291 -194: ok 19292 -194: ok 19293 -194: ok 19294 -194: ok 19295 -194: ok 19296 -194: ok 19297 -194: ok 19298 -194: ok 19299 -194: ok 19300 -194: ok 19301 -194: ok 19302 -194: ok 19303 -194: ok 19304 -194: ok 19305 -194: ok 19306 -194: ok 19307 -194: ok 19308 -194: ok 19309 -194: ok 19310 -194: ok 19311 -194: ok 19312 -194: ok 19313 -194: ok 19314 -194: ok 19315 -194: ok 19316 -194: ok 19317 -194: ok 19318 -194: ok 19319 -194: ok 19320 -194: ok 19321 -194: ok 19322 -194: ok 19323 -194: ok 19324 -194: ok 19325 -194: ok 19326 -194: ok 19327 -194: ok 19328 -194: ok 19329 -194: ok 19330 -194: ok 19331 -194: ok 19332 -194: ok 19333 -194: ok 19334 -194: ok 19335 -194: ok 19336 -194: ok 19337 -194: ok 19338 -194: ok 19339 -194: ok 19340 -194: ok 19341 -194: ok 19342 -194: ok 19343 -194: ok 19344 -194: ok 19345 -194: ok 19346 -194: ok 19347 -194: ok 19348 -194: ok 19349 -194: ok 19350 -194: ok 19351 -194: ok 19352 -194: ok 19353 -194: ok 19354 -194: ok 19355 -194: ok 19356 -194: ok 19357 -194: ok 19358 -194: ok 19359 -194: ok 19360 -194: ok 19361 -194: ok 19362 -194: ok 19363 -194: ok 19364 -194: ok 19365 -194: ok 19366 -194: ok 19367 -194: ok 19368 -194: ok 19369 -194: ok 19370 -194: ok 19371 -194: ok 19372 -194: ok 19373 -194: ok 19374 -194: ok 19375 -194: ok 19376 -194: ok 19377 -194: ok 19378 -194: ok 19379 -194: ok 19380 -194: ok 19381 -194: ok 19382 -194: ok 19383 -194: ok 19384 -194: ok 19385 -194: ok 19386 -194: ok 19387 -194: ok 19388 -194: ok 19389 -194: ok 19390 -194: ok 19391 -194: ok 19392 -194: ok 19393 -194: ok 19394 -194: ok 19395 -194: ok 19396 -194: ok 19397 -194: ok 19398 -194: ok 19399 -194: ok 19400 -194: ok 19401 -194: ok 19402 -194: ok 19403 -194: ok 19404 -194: ok 19405 -194: ok 19406 -194: ok 19407 -194: ok 19408 -194: ok 19409 -194: ok 19410 -194: ok 19411 -194: ok 19412 -194: ok 19413 -194: ok 19414 -194: ok 19415 -194: ok 19416 -194: ok 19417 -194: ok 19418 -194: ok 19419 -194: ok 19420 -194: ok 19421 -194: ok 19422 -194: ok 19423 -194: ok 19424 -194: ok 19425 -194: ok 19426 -194: ok 19427 -194: ok 19428 -194: ok 19429 -194: ok 19430 -194: ok 19431 -194: ok 19432 -194: ok 19433 -194: ok 19434 -194: ok 19435 -194: ok 19436 -194: ok 19437 -194: ok 19438 -194: ok 19439 -194: ok 19440 -194: ok 19441 -194: ok 19442 -194: ok 19443 -194: ok 19444 -194: ok 19445 -194: ok 19446 -194: ok 19447 -194: ok 19448 -194: ok 19449 -194: ok 19450 -194: ok 19451 -194: ok 19452 -194: ok 19453 -194: ok 19454 -194: ok 19455 -194: ok 19456 -194: ok 19457 -194: ok 19458 -194: ok 19459 -194: ok 19460 -194: ok 19461 -194: ok 19462 -194: ok 19463 -194: ok 19464 -194: ok 19465 -194: ok 19466 -194: ok 19467 -194: ok 19468 -194: ok 19469 -194: ok 19470 -194: ok 19471 -194: ok 19472 -194: ok 19473 -194: ok 19474 -194: ok 19475 -194: ok 19476 -194: ok 19477 -194: ok 19478 -194: ok 19479 -194: ok 19480 -194: ok 19481 -194: ok 19482 -194: ok 19483 -194: ok 19484 -194: ok 19485 -194: ok 19486 -194: ok 19487 -194: ok 19488 -194: ok 19489 -194: ok 19490 -194: ok 19491 -194: ok 19492 -194: ok 19493 -194: ok 19494 -194: ok 19495 -194: ok 19496 -194: ok 19497 -194: ok 19498 -194: ok 19499 -194: ok 19500 -194: ok 19501 -194: ok 19502 -194: ok 19503 -194: ok 19504 -194: ok 19505 -194: ok 19506 -194: ok 19507 -194: ok 19508 -194: ok 19509 -194: ok 19510 -194: ok 19511 -194: ok 19512 -194: ok 19513 -194: ok 19514 -194: ok 19515 -194: ok 19516 -194: ok 19517 -194: ok 19518 -194: ok 19519 -194: ok 19520 -194: ok 19521 -194: ok 19522 -194: ok 19523 -194: ok 19524 -194: ok 19525 -194: ok 19526 -194: ok 19527 -194: ok 19528 -194: ok 19529 -194: ok 19530 -194: ok 19531 -194: ok 19532 -194: ok 19533 -194: ok 19534 -194: ok 19535 -194: ok 19536 -194: ok 19537 -194: ok 19538 -194: ok 19539 -194: ok 19540 -194: ok 19541 -194: ok 19542 -194: ok 19543 -194: ok 19544 -194: ok 19545 -194: ok 19546 -194: ok 19547 -194: ok 19548 -194: ok 19549 -194: ok 19550 -194: ok 19551 -194: ok 19552 -194: ok 19553 -194: ok 19554 -194: ok 19555 -194: ok 19556 -194: ok 19557 -194: ok 19558 -194: ok 19559 -194: ok 19560 -194: ok 19561 -194: ok 19562 -194: ok 19563 -194: ok 19564 -194: ok 19565 -194: ok 19566 -194: ok 19567 -194: ok 19568 -194: ok 19569 -194: ok 19570 -194: ok 19571 -194: ok 19572 -194: ok 19573 -194: ok 19574 -194: ok 19575 -194: ok 19576 -194: ok 19577 -194: ok 19578 -194: ok 19579 -194: ok 19580 -194: ok 19581 -194: ok 19582 -194: ok 19583 -194: ok 19584 -194: ok 19585 -194: ok 19586 -194: ok 19587 -194: ok 19588 -194: ok 19589 -194: ok 19590 -194: ok 19591 -194: ok 19592 -194: ok 19593 -194: ok 19594 -194: ok 19595 -194: ok 19596 -194: ok 19597 -194: ok 19598 -194: ok 19599 -194: ok 19600 -194: ok 19601 -194: ok 19602 -194: ok 19603 -194: ok 19604 -194: ok 19605 -194: ok 19606 -194: ok 19607 -194: ok 19608 -194: ok 19609 -194: ok 19610 -194: ok 19611 -194: ok 19612 -194: ok 19613 -194: ok 19614 -194: ok 19615 -194: ok 19616 -194: ok 19617 -194: ok 19618 -194: ok 19619 -194: ok 19620 -194: ok 19621 -194: ok 19622 -194: ok 19623 -194: ok 19624 -194: ok 19625 -194: ok 19626 -194: ok 19627 -194: ok 19628 -194: ok 19629 -194: ok 19630 -194: ok 19631 -194: ok 19632 -194: ok 19633 -194: ok 19634 -194: ok 19635 -194: ok 19636 -194: ok 19637 -194: ok 19638 -194: ok 19639 -194: ok 19640 -194: ok 19641 -194: ok 19642 -194: ok 19643 -194: ok 19644 -194: ok 19645 -194: ok 19646 -194: ok 19647 -194: ok 19648 -194: ok 19649 -194: ok 19650 -194: ok 19651 -194: ok 19652 -194: ok 19653 -194: ok 19654 -194: ok 19655 -194: ok 19656 -194: ok 19657 -194: ok 19658 -194: ok 19659 -194: ok 19660 -194: ok 19661 -194: ok 19662 -194: ok 19663 -194: ok 19664 -194: ok 19665 -194: ok 19666 -194: ok 19667 -194: ok 19668 -194: ok 19669 -194: ok 19670 -194: ok 19671 -194: ok 19672 -194: ok 19673 -194: ok 19674 -194: ok 19675 -194: ok 19676 -194: ok 19677 -194: ok 19678 -194: ok 19679 -194: ok 19680 -194: ok 19681 -194: ok 19682 -194: ok 19683 -194: ok 19684 -194: ok 19685 -194: ok 19686 -194: ok 19687 -194: ok 19688 -194: ok 19689 -194: ok 19690 -194: ok 19691 -194: ok 19692 -194: ok 19693 -194: ok 19694 -194: ok 19695 -194: ok 19696 -194: ok 19697 -194: ok 19698 -194: ok 19699 -194: ok 19700 -194: ok 19701 -194: ok 19702 -194: ok 19703 -194: ok 19704 -194: ok 19705 -194: ok 19706 -194: ok 19707 -194: ok 19708 -194: ok 19709 -194: ok 19710 -194: ok 19711 -194: ok 19712 -194: ok 19713 -194: ok 19714 -194: ok 19715 -194: ok 19716 -194: ok 19717 -194: ok 19718 -194: ok 19719 -194: ok 19720 -194: ok 19721 -194: ok 19722 -194: ok 19723 -194: ok 19724 -194: ok 19725 -194: ok 19726 -194: ok 19727 -194: ok 19728 -194: ok 19729 -194: ok 19730 -194: ok 19731 -194: ok 19732 -194: ok 19733 -194: ok 19734 -194: ok 19735 -194: ok 19736 -194: ok 19737 -194: ok 19738 -194: ok 19739 -194: ok 19740 -194: ok 19741 -194: ok 19742 -194: ok 19743 -194: ok 19744 -194: ok 19745 -194: ok 19746 -194: ok 19747 -194: ok 19748 -194: ok 19749 -194: ok 19750 -194: ok 19751 -194: ok 19752 -194: ok 19753 -194: ok 19754 -194: ok 19755 -194: ok 19756 -194: ok 19757 -194: ok 19758 -194: ok 19759 -194: ok 19760 -194: ok 19761 -194: ok 19762 -194: ok 19763 -194: ok 19764 -194: ok 19765 -194: ok 19766 -194: ok 19767 -194: ok 19768 -194: ok 19769 -194: ok 19770 -194: ok 19771 -194: ok 19772 -194: ok 19773 -194: ok 19774 -194: ok 19775 -194: ok 19776 -194: ok 19777 -194: ok 19778 -194: ok 19779 -194: ok 19780 -194: ok 19781 -194: ok 19782 -194: ok 19783 -194: ok 19784 -194: ok 19785 -194: ok 19786 -194: ok 19787 -194: ok 19788 -194: ok 19789 -194: ok 19790 -194: ok 19791 -194: ok 19792 -194: ok 19793 -194: ok 19794 -194: ok 19795 -194: ok 19796 -194: ok 19797 -194: ok 19798 -194: ok 19799 -194: ok 19800 -194: ok 19801 -194: ok 19802 -194: ok 19803 -194: ok 19804 -194: ok 19805 -194: ok 19806 -194: ok 19807 -194: ok 19808 -194: ok 19809 -194: ok 19810 -194: ok 19811 -194: ok 19812 -194: ok 19813 -194: ok 19814 -194: ok 19815 -194: ok 19816 -194: ok 19817 -194: ok 19818 -194: ok 19819 -194: ok 19820 -194: ok 19821 -194: ok 19822 -194: ok 19823 -194: ok 19824 -194: ok 19825 -194: ok 19826 -194: ok 19827 -194: ok 19828 -194: ok 19829 -194: ok 19830 -194: ok 19831 -194: ok 19832 -194: ok 19833 -194: ok 19834 -194: ok 19835 -194: ok 19836 -194: ok 19837 -194: ok 19838 -194: ok 19839 -194: ok 19840 -194: ok 19841 -194: ok 19842 -194: ok 19843 -194: ok 19844 -194: ok 19845 -194: ok 19846 -194: ok 19847 -194: ok 19848 -194: ok 19849 -194: ok 19850 -194: ok 19851 -194: ok 19852 -194: ok 19853 -194: ok 19854 -194: ok 19855 -194: ok 19856 -194: ok 19857 -194: ok 19858 -194: ok 19859 -194: ok 19860 -194: ok 19861 -194: ok 19862 -194: ok 19863 -194: ok 19864 -194: ok 19865 -194: ok 19866 -194: ok 19867 -194: ok 19868 -194: ok 19869 -194: ok 19870 -194: ok 19871 -194: ok 19872 -194: ok 19873 -194: ok 19874 -194: ok 19875 -194: ok 19876 -194: ok 19877 -194: ok 19878 -194: ok 19879 -194: ok 19880 -194: ok 19881 -194: ok 19882 -194: ok 19883 -194: ok 19884 -194: ok 19885 -194: ok 19886 -194: ok 19887 -194: ok 19888 -194: ok 19889 -194: ok 19890 -194: ok 19891 -194: ok 19892 -194: ok 19893 -194: ok 19894 -194: ok 19895 -194: ok 19896 -194: ok 19897 -194: ok 19898 -194: ok 19899 -194: ok 19900 -194: ok 19901 -194: ok 19902 -194: ok 19903 -194: ok 19904 -194: ok 19905 -194: ok 19906 -194: ok 19907 -194: ok 19908 -194: ok 19909 -194: ok 19910 -194: ok 19911 -194: ok 19912 -194: ok 19913 -194: ok 19914 -194: ok 19915 -194: ok 19916 -194: ok 19917 -194: ok 19918 -194: ok 19919 -194: ok 19920 -194: ok 19921 -194: ok 19922 -194: ok 19923 -194: ok 19924 -194: ok 19925 -194: ok 19926 -194: ok 19927 -194: ok 19928 -194: ok 19929 -194: ok 19930 -194: ok 19931 -194: ok 19932 -194: ok 19933 -194: ok 19934 -194: ok 19935 -194: ok 19936 -194: ok 19937 -194: ok 19938 -194: ok 19939 -194: ok 19940 -194: ok 19941 -194: ok 19942 -194: ok 19943 -194: ok 19944 -194: ok 19945 -194: ok 19946 -194: ok 19947 -194: ok 19948 -194: ok 19949 -194: ok 19950 -194: ok 19951 -194: ok 19952 -194: ok 19953 -194: ok 19954 -194: ok 19955 -194: ok 19956 -194: ok 19957 -194: ok 19958 -194: ok 19959 -194: ok 19960 -194: ok 19961 -194: ok 19962 -194: ok 19963 -194: ok 19964 -194: ok 19965 -194: ok 19966 -194: ok 19967 -194: ok 19968 -194: ok 19969 -194: ok 19970 -194: ok 19971 -194: ok 19972 -194: ok 19973 -194: ok 19974 -194: ok 19975 -194: ok 19976 -194: ok 19977 -194: ok 19978 -194: ok 19979 -194: ok 19980 -194: ok 19981 -194: ok 19982 -194: ok 19983 -194: ok 19984 -194: ok 19985 -194: ok 19986 -194: ok 19987 -194: ok 19988 -194: ok 19989 -194: ok 19990 -194: ok 19991 -194: ok 19992 -194: ok 19993 -194: ok 19994 -194: ok 19995 -194: ok 19996 -194: ok 19997 -194: ok 19998 -194: ok 19999 -194: ok 20000 -194: ok 20001 -194: ok 20002 -194: ok 20003 -194: ok 20004 -194: ok 20005 -194: ok 20006 -194: ok 20007 -194: ok 20008 -194: ok 20009 -194: ok 20010 -194: ok 20011 -194: ok 20012 -194: ok 20013 -194: ok 20014 -194: ok 20015 -194: ok 20016 -194: ok 20017 -194: ok 20018 -194: ok 20019 -194: ok 20020 -194: ok 20021 -194: ok 20022 -194: ok 20023 -194: ok 20024 -194: ok 20025 -194: ok 20026 -194: ok 20027 -194: ok 20028 -194: ok 20029 -194: ok 20030 -194: ok 20031 -194: ok 20032 -194: ok 20033 -194: ok 20034 -194: ok 20035 -194: ok 20036 -194: ok 20037 -194: ok 20038 -194: ok 20039 -194: ok 20040 -194: ok 20041 -194: ok 20042 -194: ok 20043 -194: ok 20044 -194: ok 20045 -194: ok 20046 -194: ok 20047 -194: ok 20048 -194: ok 20049 -194: ok 20050 -194: ok 20051 -194: ok 20052 -194: ok 20053 -194: ok 20054 -194: ok 20055 -194: ok 20056 -194: ok 20057 -194: ok 20058 -194: ok 20059 -194: ok 20060 -194: ok 20061 -194: ok 20062 -194: ok 20063 -194: ok 20064 -194: ok 20065 -194: ok 20066 -194: ok 20067 -194: ok 20068 -194: ok 20069 -194: ok 20070 -194: ok 20071 -194: ok 20072 -194: ok 20073 -194: ok 20074 -194: ok 20075 -194: ok 20076 -194: ok 20077 -194: ok 20078 -194: ok 20079 -194: ok 20080 -194: ok 20081 -194: ok 20082 -194: ok 20083 -194: ok 20084 -194: ok 20085 -194: ok 20086 -194: ok 20087 -194: ok 20088 -194: ok 20089 -194: ok 20090 -194: ok 20091 -194: ok 20092 -194: ok 20093 -194: ok 20094 -194: ok 20095 -194: ok 20096 -194: ok 20097 -194: ok 20098 -194: ok 20099 -194: ok 20100 -194: ok 20101 -194: ok 20102 -194: ok 20103 -194: ok 20104 -194: ok 20105 -194: ok 20106 -194: ok 20107 -194: ok 20108 -194: ok 20109 -194: ok 20110 -194: ok 20111 -194: ok 20112 -194: ok 20113 -194: ok 20114 -194: ok 20115 -194: ok 20116 -194: ok 20117 -194: ok 20118 -194: ok 20119 -194: ok 20120 -194: ok 20121 -194: ok 20122 -194: ok 20123 -194: ok 20124 -194: ok 20125 -194: ok 20126 -194: ok 20127 -194: ok 20128 -194: ok 20129 -194: ok 20130 -194: ok 20131 -194: ok 20132 -194: ok 20133 -194: ok 20134 -194: ok 20135 -194: ok 20136 -194: ok 20137 -194: ok 20138 -194: ok 20139 -194: ok 20140 -194: ok 20141 -194: ok 20142 -194: ok 20143 -194: ok 20144 -194: ok 20145 -194: ok 20146 -194: ok 20147 -194: ok 20148 -194: ok 20149 -194: ok 20150 -194: ok 20151 -194: ok 20152 -194: ok 20153 -194: ok 20154 -194: ok 20155 -194: ok 20156 -194: ok 20157 -194: ok 20158 -194: ok 20159 -194: ok 20160 -194: ok 20161 -194: ok 20162 -194: ok 20163 -194: ok 20164 -194: ok 20165 -194: ok 20166 -194: ok 20167 -194: ok 20168 -194: ok 20169 -194: ok 20170 -194: ok 20171 -194: ok 20172 -194: ok 20173 -194: ok 20174 -194: ok 20175 -194: ok 20176 -194: ok 20177 -194: ok 20178 -194: ok 20179 -194: ok 20180 -194: ok 20181 -194: ok 20182 -194: ok 20183 -194: ok 20184 -194: ok 20185 -194: ok 20186 -194: ok 20187 -194: ok 20188 -194: ok 20189 -194: ok 20190 -194: ok 20191 -194: ok 20192 -194: ok 20193 -194: ok 20194 -194: ok 20195 -194: ok 20196 -194: ok 20197 -194: ok 20198 -194: ok 20199 -194: ok 20200 -194: ok 20201 -194: ok 20202 -194: ok 20203 -194: ok 20204 -194: ok 20205 -194: ok 20206 -194: ok 20207 -194: ok 20208 -194: ok 20209 -194: ok 20210 -194: ok 20211 -194: ok 20212 -194: ok 20213 -194: ok 20214 -194: ok 20215 -194: ok 20216 -194: ok 20217 -194: ok 20218 -194: ok 20219 -194: ok 20220 -194: ok 20221 -194: ok 20222 -194: ok 20223 -194: ok 20224 -194: ok 20225 -194: ok 20226 -194: ok 20227 -194: ok 20228 -194: ok 20229 -194: ok 20230 -194: ok 20231 -194: ok 20232 -194: ok 20233 -194: ok 20234 -194: ok 20235 -194: ok 20236 -194: ok 20237 -194: ok 20238 -194: ok 20239 -194: ok 20240 -194: ok 20241 -194: ok 20242 -194: ok 20243 -194: ok 20244 -194: ok 20245 -194: ok 20246 -194: ok 20247 -194: ok 20248 -194: ok 20249 -194: ok 20250 -194: ok 20251 -194: ok 20252 -194: ok 20253 -194: ok 20254 -194: ok 20255 -194: ok 20256 -194: ok 20257 -194: ok 20258 -194: ok 20259 -194: ok 20260 -194: ok 20261 -194: ok 20262 -194: ok 20263 -194: ok 20264 -194: ok 20265 -194: ok 20266 -194: ok 20267 -194: ok 20268 -194: ok 20269 -194: ok 20270 -194: ok 20271 -194: ok 20272 -194: ok 20273 -194: ok 20274 -194: ok 20275 -194: ok 20276 -194: ok 20277 -194: ok 20278 -194: ok 20279 -194: ok 20280 -194: ok 20281 -194: ok 20282 -194: ok 20283 -194: ok 20284 -194: ok 20285 -194: ok 20286 -194: ok 20287 -194: ok 20288 -194: ok 20289 -194: ok 20290 -194: ok 20291 -194: ok 20292 -194: ok 20293 -194: ok 20294 -194: ok 20295 -194: ok 20296 -194: ok 20297 -194: ok 20298 -194: ok 20299 -194: ok 20300 -194: ok 20301 -194: ok 20302 -194: ok 20303 -194: ok 20304 -194: ok 20305 -194: ok 20306 -194: ok 20307 -194: ok 20308 -194: ok 20309 -194: ok 20310 -194: ok 20311 -194: ok 20312 -194: ok 20313 -194: ok 20314 -194: ok 20315 -194: ok 20316 -194: ok 20317 -194: ok 20318 -194: ok 20319 -194: ok 20320 -194: ok 20321 -194: ok 20322 -194: ok 20323 -194: ok 20324 -194: ok 20325 -194: ok 20326 -194: ok 20327 -194: ok 20328 -194: ok 20329 -194: ok 20330 -194: ok 20331 -194: ok 20332 -194: ok 20333 -194: ok 20334 -194: ok 20335 -194: ok 20336 -194: ok 20337 -194: ok 20338 -194: ok 20339 -194: ok 20340 -194: ok 20341 -194: ok 20342 -194: ok 20343 -194: ok 20344 -194: ok 20345 -194: ok 20346 -194: ok 20347 -194: ok 20348 -194: ok 20349 -194: ok 20350 -194: ok 20351 -194: ok 20352 -194: ok 20353 -194: ok 20354 -194: ok 20355 -194: ok 20356 -194: ok 20357 -194: ok 20358 -194: ok 20359 -194: ok 20360 -194: ok 20361 -194: ok 20362 -194: ok 20363 -194: ok 20364 -194: ok 20365 -194: ok 20366 -194: ok 20367 -194: ok 20368 -194: ok 20369 -194: ok 20370 -194: ok 20371 -194: ok 20372 -194: ok 20373 -194: ok 20374 -194: ok 20375 -194: ok 20376 -194: ok 20377 -194: ok 20378 -194: ok 20379 -194: ok 20380 -194: ok 20381 -194: ok 20382 -194: ok 20383 -194: ok 20384 -194: ok 20385 -194: ok 20386 -194: ok 20387 -194: ok 20388 -194: ok 20389 -194: ok 20390 -194: ok 20391 -194: ok 20392 -194: ok 20393 -194: ok 20394 -194: ok 20395 -194: ok 20396 -194: ok 20397 -194: ok 20398 -194: ok 20399 -194: ok 20400 -194: ok 20401 -194: ok 20402 -194: ok 20403 -194: ok 20404 -194: ok 20405 -194: ok 20406 -194: ok 20407 -194: ok 20408 -194: ok 20409 -194: ok 20410 -194: ok 20411 -194: ok 20412 -194: ok 20413 -194: ok 20414 -194: ok 20415 -194: ok 20416 -194: ok 20417 -194: ok 20418 -194: ok 20419 -194: ok 20420 -194: ok 20421 -194: ok 20422 -194: ok 20423 -194: ok 20424 -194: ok 20425 -194: ok 20426 -194: ok 20427 -194: ok 20428 -194: ok 20429 -194: ok 20430 -194: ok 20431 -194: ok 20432 -194: ok 20433 -194: ok 20434 -194: ok 20435 -194: ok 20436 -194: ok 20437 -194: ok 20438 -194: ok 20439 -194: ok 20440 -194: ok 20441 -194: ok 20442 -194: ok 20443 -194: ok 20444 -194: ok 20445 -194: ok 20446 -194: ok 20447 -194: ok 20448 -194: ok 20449 -194: ok 20450 -194: ok 20451 -194: ok 20452 -194: ok 20453 -194: ok 20454 -194: ok 20455 -194: ok 20456 -194: ok 20457 -194: ok 20458 -194: ok 20459 -194: ok 20460 -194: ok 20461 -194: ok 20462 -194: ok 20463 -194: ok 20464 -194: ok 20465 -194: ok 20466 -194: ok 20467 -194: ok 20468 -194: ok 20469 -194: ok 20470 -194: ok 20471 -194: ok 20472 -194: ok 20473 -194: ok 20474 -194: ok 20475 -194: ok 20476 -194: ok 20477 -194: ok 20478 -194: ok 20479 -194: ok 20480 -194: ok 20481 -194: ok 20482 -194: ok 20483 -194: ok 20484 -194: ok 20485 -194: ok 20486 -194: ok 20487 -194: ok 20488 -194: ok 20489 -194: ok 20490 -194: ok 20491 -194: ok 20492 -194: ok 20493 -194: ok 20494 -194: ok 20495 -194: ok 20496 -194: ok 20497 -194: ok 20498 -194: ok 20499 -194: ok 20500 -194: ok 20501 -194: ok 20502 -194: ok 20503 -194: ok 20504 -194: ok 20505 -194: ok 20506 -194: ok 20507 -194: ok 20508 -194: ok 20509 -194: ok 20510 -194: ok 20511 -194: ok 20512 -194: ok 20513 -194: ok 20514 -194: ok 20515 -194: ok 20516 -194: ok 20517 -194: ok 20518 -194: ok 20519 -194: ok 20520 -194: ok 20521 -194: ok 20522 -194: ok 20523 -194: ok 20524 -194: ok 20525 -194: ok 20526 -194: ok 20527 -194: ok 20528 -194: ok 20529 -194: ok 20530 -194: ok 20531 -194: ok 20532 -194: ok 20533 -194: ok 20534 -194: ok 20535 -194: ok 20536 -194: ok 20537 -194: ok 20538 -194: ok 20539 -194: ok 20540 -194: ok 20541 -194: ok 20542 -194: ok 20543 -194: ok 20544 -194: ok 20545 -194: ok 20546 -194: ok 20547 -194: ok 20548 -194: ok 20549 -194: ok 20550 -194: ok 20551 -194: ok 20552 -194: ok 20553 -194: ok 20554 -194: ok 20555 -194: ok 20556 -194: ok 20557 -194: ok 20558 -194: ok 20559 -194: ok 20560 -194: ok 20561 -194: ok 20562 -194: ok 20563 -194: ok 20564 -194: ok 20565 -194: ok 20566 -194: ok 20567 -194: ok 20568 -194: ok 20569 -194: ok 20570 -194: ok 20571 -194: ok 20572 -194: ok 20573 -194: ok 20574 -194: ok 20575 -194: ok 20576 -194: ok 20577 -194: ok 20578 -194: ok 20579 -194: ok 20580 -194: ok 20581 -194: ok 20582 -194: ok 20583 -194: ok 20584 -194: ok 20585 -194: ok 20586 -194: ok 20587 -194: ok 20588 -194: ok 20589 -194: ok 20590 -194: ok 20591 -194: ok 20592 -194: ok 20593 -194: ok 20594 -194: ok 20595 -194: ok 20596 -194: ok 20597 -194: ok 20598 -194: ok 20599 -194: ok 20600 -194: ok 20601 -194: ok 20602 -194: ok 20603 -194: ok 20604 -194: ok 20605 -194: ok 20606 -194: ok 20607 -194: ok 20608 -194: ok 20609 -194: ok 20610 -194: ok 20611 -194: ok 20612 -194: ok 20613 -194: ok 20614 -194: ok 20615 -194: ok 20616 -194: ok 20617 -194: ok 20618 -194: ok 20619 -194: ok 20620 -194: ok 20621 -194: ok 20622 -194: ok 20623 -194: ok 20624 -194: ok 20625 -194: ok 20626 -194: ok 20627 -194: ok 20628 -194: ok 20629 -194: ok 20630 -194: ok 20631 -194: ok 20632 -194: ok 20633 -194: ok 20634 -194: ok 20635 -194: ok 20636 -194: ok 20637 -194: ok 20638 -194: ok 20639 -194: ok 20640 -194: ok 20641 -194: ok 20642 -194: ok 20643 -194: ok 20644 -194: ok 20645 -194: ok 20646 -194: ok 20647 -194: ok 20648 -194: ok 20649 -194: ok 20650 -194: ok 20651 -194: ok 20652 -194: ok 20653 -194: ok 20654 -194: ok 20655 -194: ok 20656 -194: ok 20657 -194: ok 20658 -194: ok 20659 -194: ok 20660 -194: ok 20661 -194: ok 20662 -194: ok 20663 -194: ok 20664 -194: ok 20665 -194: ok 20666 -194: ok 20667 -194: ok 20668 -194: ok 20669 -194: ok 20670 -194: ok 20671 -194: ok 20672 -194: ok 20673 -194: ok 20674 -194: ok 20675 -194: ok 20676 -194: ok 20677 -194: ok 20678 -194: ok 20679 -194: ok 20680 -194: ok 20681 -194: ok 20682 -194: ok 20683 -194: ok 20684 -194: ok 20685 -194: ok 20686 -194: ok 20687 -194: ok 20688 -194: ok 20689 -194: ok 20690 -194: ok 20691 -194: ok 20692 -194: ok 20693 -194: ok 20694 -194: ok 20695 -194: ok 20696 -194: ok 20697 -194: ok 20698 -194: ok 20699 -194: ok 20700 -194: ok 20701 -194: ok 20702 -194: ok 20703 -194: ok 20704 -194: ok 20705 -194: ok 20706 -194: ok 20707 -194: ok 20708 -194: ok 20709 -194: ok 20710 -194: ok 20711 -194: ok 20712 -194: ok 20713 -194: ok 20714 -194: ok 20715 -194: ok 20716 -194: ok 20717 -194: ok 20718 -194: ok 20719 -194: ok 20720 -194: ok 20721 -194: ok 20722 -194: ok 20723 -194: ok 20724 -194: ok 20725 -194: ok 20726 -194: ok 20727 -194: ok 20728 -194: ok 20729 -194: ok 20730 -194: ok 20731 -194: ok 20732 -194: ok 20733 -194: ok 20734 -194: ok 20735 -194: ok 20736 -194: ok 20737 -194: ok 20738 -194: ok 20739 -194: ok 20740 -194: ok 20741 -194: ok 20742 -194: ok 20743 -194: ok 20744 -194: ok 20745 -194: ok 20746 -194: ok 20747 -194: ok 20748 -194: ok 20749 -194: ok 20750 -194: ok 20751 -194: ok 20752 -194: ok 20753 -194: ok 20754 -194: ok 20755 -194: ok 20756 -194: ok 20757 -194: ok 20758 -194: ok 20759 -194: ok 20760 -194: ok 20761 -194: ok 20762 -194: ok 20763 -194: ok 20764 -194: ok 20765 -194: ok 20766 -194: ok 20767 -194: ok 20768 -194: ok 20769 -194: ok 20770 -194: ok 20771 -194: ok 20772 -194: ok 20773 -194: ok 20774 -194: ok 20775 -194: ok 20776 -194: ok 20777 -194: ok 20778 -194: ok 20779 -194: ok 20780 -194: ok 20781 -194: ok 20782 -194: ok 20783 -194: ok 20784 -194: ok 20785 -194: ok 20786 -194: ok 20787 -194: ok 20788 -194: ok 20789 -194: ok 20790 -194: ok 20791 -194: ok 20792 -194: ok 20793 -194: ok 20794 -194: ok 20795 -194: ok 20796 -194: ok 20797 -194: ok 20798 -194: ok 20799 -194: ok 20800 -194: ok 20801 -194: ok 20802 -194: ok 20803 -194: ok 20804 -194: ok 20805 -194: ok 20806 -194: ok 20807 -194: ok 20808 -194: ok 20809 -194: ok 20810 -194: ok 20811 -194: ok 20812 -194: ok 20813 -194: ok 20814 -194: ok 20815 -194: ok 20816 -194: ok 20817 -194: ok 20818 -194: ok 20819 -194: ok 20820 -194: ok 20821 -194: ok 20822 -194: ok 20823 -194: ok 20824 -194: ok 20825 -194: ok 20826 -194: ok 20827 -194: ok 20828 -194: ok 20829 -194: ok 20830 -194: ok 20831 -194: ok 20832 -194: ok 20833 -194: ok 20834 -194: ok 20835 -194: ok 20836 -194: ok 20837 -194: ok 20838 -194: ok 20839 -194: ok 20840 -194: ok 20841 -194: ok 20842 -194: ok 20843 -194: ok 20844 -194: ok 20845 -194: ok 20846 -194: ok 20847 -194: ok 20848 -194: ok 20849 -194: ok 20850 -194: ok 20851 -194: ok 20852 -194: ok 20853 -194: ok 20854 -194: ok 20855 -194: ok 20856 -194: ok 20857 -194: ok 20858 -194: ok 20859 -194: ok 20860 -194: ok 20861 -194: ok 20862 -194: ok 20863 -194: ok 20864 -194: ok 20865 -194: ok 20866 -194: ok 20867 -194: ok 20868 -194: ok 20869 -194: ok 20870 -194: ok 20871 -194: ok 20872 -194: ok 20873 -194: ok 20874 -194: ok 20875 -194: ok 20876 -194: ok 20877 -194: ok 20878 -194: ok 20879 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20946 -194: ok 20947 -194: ok 20948 -194: ok 20949 -194: ok 20950 -194: ok 20951 -194: ok 20952 -194: ok 20953 -194: ok 20954 -194: ok 20955 -194: ok 20956 -194: ok 20957 -194: ok 20958 -194: ok 20959 -194: ok 20960 -194: ok 20961 -194: ok 20962 -194: ok 20963 -194: ok 20964 -194: ok 20965 -194: ok 20966 -194: ok 20967 -194: ok 20968 -194: ok 20969 -194: ok 20970 -194: ok 20971 -194: ok 20972 -194: ok 20973 -194: ok 20974 -194: ok 20975 -194: ok 20976 -194: ok 20977 -194: ok 20978 -194: ok 20979 -194: ok 20980 -194: ok 20981 -194: ok 20982 -194: ok 20983 -194: ok 20984 -194: ok 20985 -194: ok 20986 -194: ok 20987 -194: ok 20988 -194: ok 20989 -194: ok 20990 -194: ok 20991 -194: ok 20992 -194: ok 20993 -194: ok 20994 -194: ok 20995 -194: ok 20996 -194: ok 20997 -194: ok 20998 -194: ok 20999 -194: ok 21000 -194: ok 21001 -194: ok 21002 -194: ok 21003 -194: ok 21004 -194: ok 21005 -194: ok 21006 -194: ok 21007 -194: ok 21008 -194: ok 21009 -194: ok 21010 -194: ok 21011 -194: ok 21012 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22010 -194: ok 22011 -194: ok 22012 -194: ok 22013 -194: ok 22014 -194: ok 22015 -194: ok 22016 -194: ok 22017 -194: ok 22018 -194: ok 22019 -194: ok 22020 -194: ok 22021 -194: ok 22022 -194: ok 22023 -194: ok 22024 -194: ok 22025 -194: ok 22026 -194: ok 22027 -194: ok 22028 -194: ok 22029 -194: ok 22030 -194: ok 22031 -194: ok 22032 -194: ok 22033 -194: ok 22034 -194: ok 22035 -194: ok 22036 -194: ok 22037 -194: ok 22038 -194: ok 22039 -194: ok 22040 -194: ok 22041 -194: ok 22042 -194: ok 22043 -194: ok 22044 -194: ok 22045 -194: ok 22046 -194: ok 22047 -194: ok 22048 -194: ok 22049 -194: ok 22050 -194: ok 22051 -194: ok 22052 -194: ok 22053 -194: ok 22054 -194: ok 22055 -194: ok 22056 -194: ok 22057 -194: ok 22058 -194: ok 22059 -194: ok 22060 -194: ok 22061 -194: ok 22062 -194: ok 22063 -194: ok 22064 -194: ok 22065 -194: ok 22066 -194: ok 22067 -194: ok 22068 -194: ok 22069 -194: ok 22070 -194: ok 22071 -194: ok 22072 -194: ok 22073 -194: ok 22074 -194: ok 22075 -194: ok 22076 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26133 -194: ok 26134 -194: ok 26135 -194: ok 26136 -194: ok 26137 -194: ok 26138 -194: ok 26139 -194: ok 26140 -194: ok 26141 -194: ok 26142 -194: ok 26143 -194: ok 26144 -194: ok 26145 -194: ok 26146 -194: ok 26147 -194: ok 26148 -194: ok 26149 -194: ok 26150 -194: ok 26151 -194: ok 26152 -194: ok 26153 -194: ok 26154 -194: ok 26155 -194: ok 26156 -194: ok 26157 -194: ok 26158 -194: ok 26159 -194: ok 26160 -194: ok 26161 -194: ok 26162 -194: ok 26163 -194: ok 26164 -194: ok 26165 -194: ok 26166 -194: ok 26167 -194: ok 26168 -194: ok 26169 -194: ok 26170 -194: ok 26171 -194: ok 26172 -194: ok 26173 -194: ok 26174 -194: ok 26175 -194: ok 26176 -194: ok 26177 -194: ok 26178 -194: ok 26179 -194: ok 26180 -194: ok 26181 -194: ok 26182 -194: ok 26183 -194: ok 26184 -194: ok 26185 -194: ok 26186 -194: ok 26187 -194: ok 26188 -194: ok 26189 -194: ok 26190 -194: ok 26191 -194: ok 26192 -194: ok 26193 -194: ok 26194 -194: ok 26195 -194: ok 26196 -194: ok 26197 -194: ok 26198 -194: ok 26199 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27995 -194: ok 27996 -194: ok 27997 -194: ok 27998 -194: ok 27999 -194: ok 28000 -194: ok 28001 -194: ok 28002 -194: ok 28003 -194: ok 28004 -194: ok 28005 -194: ok 28006 -194: ok 28007 -194: ok 28008 -194: ok 28009 -194: ok 28010 -194: ok 28011 -194: ok 28012 -194: ok 28013 -194: ok 28014 -194: ok 28015 -194: ok 28016 -194: ok 28017 -194: ok 28018 -194: ok 28019 -194: ok 28020 -194: ok 28021 -194: ok 28022 -194: ok 28023 -194: ok 28024 -194: ok 28025 -194: ok 28026 -194: ok 28027 -194: ok 28028 -194: ok 28029 -194: ok 28030 -194: ok 28031 -194: ok 28032 -194: ok 28033 -194: ok 28034 -194: ok 28035 -194: ok 28036 -194: ok 28037 -194: ok 28038 -194: ok 28039 -194: ok 28040 -194: ok 28041 -194: ok 28042 -194: ok 28043 -194: ok 28044 -194: ok 28045 -194: ok 28046 -194: ok 28047 -194: ok 28048 -194: ok 28049 -194: ok 28050 -194: ok 28051 -194: ok 28052 -194: ok 28053 -194: ok 28054 -194: ok 28055 -194: ok 28056 -194: ok 28057 -194: ok 28058 -194: ok 28059 -194: ok 28060 -194: ok 28061 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28128 -194: ok 28129 -194: ok 28130 -194: ok 28131 -194: ok 28132 -194: ok 28133 -194: ok 28134 -194: ok 28135 -194: ok 28136 -194: ok 28137 -194: ok 28138 -194: ok 28139 -194: ok 28140 -194: ok 28141 -194: ok 28142 -194: ok 28143 -194: ok 28144 -194: ok 28145 -194: ok 28146 -194: ok 28147 -194: ok 28148 -194: ok 28149 -194: ok 28150 -194: ok 28151 -194: ok 28152 -194: ok 28153 -194: ok 28154 -194: ok 28155 -194: ok 28156 -194: ok 28157 -194: ok 28158 -194: ok 28159 -194: ok 28160 -194: ok 28161 -194: ok 28162 -194: ok 28163 -194: ok 28164 -194: ok 28165 -194: ok 28166 -194: ok 28167 -194: ok 28168 -194: ok 28169 -194: ok 28170 -194: ok 28171 -194: ok 28172 -194: ok 28173 -194: ok 28174 -194: ok 28175 -194: ok 28176 -194: ok 28177 -194: ok 28178 -194: ok 28179 -194: ok 28180 -194: ok 28181 -194: ok 28182 -194: ok 28183 -194: ok 28184 -194: ok 28185 -194: ok 28186 -194: ok 28187 -194: ok 28188 -194: ok 28189 -194: ok 28190 -194: ok 28191 -194: ok 28192 -194: ok 28193 -194: ok 28194 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28261 -194: ok 28262 -194: ok 28263 -194: ok 28264 -194: ok 28265 -194: ok 28266 -194: ok 28267 -194: ok 28268 -194: ok 28269 -194: ok 28270 -194: ok 28271 -194: ok 28272 -194: ok 28273 -194: ok 28274 -194: ok 28275 -194: ok 28276 -194: ok 28277 -194: ok 28278 -194: ok 28279 -194: ok 28280 -194: ok 28281 -194: ok 28282 -194: ok 28283 -194: ok 28284 -194: ok 28285 -194: ok 28286 -194: ok 28287 -194: ok 28288 -194: ok 28289 -194: ok 28290 -194: ok 28291 -194: ok 28292 -194: ok 28293 -194: ok 28294 -194: ok 28295 -194: ok 28296 -194: ok 28297 -194: ok 28298 -194: ok 28299 -194: ok 28300 -194: ok 28301 -194: ok 28302 -194: ok 28303 -194: ok 28304 -194: ok 28305 -194: ok 28306 -194: ok 28307 -194: ok 28308 -194: ok 28309 -194: ok 28310 -194: ok 28311 -194: ok 28312 -194: ok 28313 -194: ok 28314 -194: ok 28315 -194: ok 28316 -194: ok 28317 -194: ok 28318 -194: ok 28319 -194: ok 28320 -194: ok 28321 -194: ok 28322 -194: ok 28323 -194: ok 28324 -194: ok 28325 -194: ok 28326 -194: ok 28327 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28394 -194: ok 28395 -194: ok 28396 -194: ok 28397 -194: ok 28398 -194: ok 28399 -194: ok 28400 -194: ok 28401 -194: ok 28402 -194: ok 28403 -194: ok 28404 -194: ok 28405 -194: ok 28406 -194: ok 28407 -194: ok 28408 -194: ok 28409 -194: ok 28410 -194: ok 28411 -194: ok 28412 -194: ok 28413 -194: ok 28414 -194: ok 28415 -194: ok 28416 -194: ok 28417 -194: ok 28418 -194: ok 28419 -194: ok 28420 -194: ok 28421 -194: ok 28422 -194: ok 28423 -194: ok 28424 -194: ok 28425 -194: ok 28426 -194: ok 28427 -194: ok 28428 -194: ok 28429 -194: ok 28430 -194: ok 28431 -194: ok 28432 -194: ok 28433 -194: ok 28434 -194: ok 28435 -194: ok 28436 -194: ok 28437 -194: ok 28438 -194: ok 28439 -194: ok 28440 -194: ok 28441 -194: ok 28442 -194: ok 28443 -194: ok 28444 -194: ok 28445 -194: ok 28446 -194: ok 28447 -194: ok 28448 -194: ok 28449 -194: ok 28450 -194: ok 28451 -194: ok 28452 -194: ok 28453 -194: ok 28454 -194: ok 28455 -194: ok 28456 -194: ok 28457 -194: ok 28458 -194: ok 28459 -194: ok 28460 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28660 -194: ok 28661 -194: ok 28662 -194: ok 28663 -194: ok 28664 -194: ok 28665 -194: ok 28666 -194: ok 28667 -194: ok 28668 -194: ok 28669 -194: ok 28670 -194: ok 28671 -194: ok 28672 -194: ok 28673 -194: ok 28674 -194: ok 28675 -194: ok 28676 -194: ok 28677 -194: ok 28678 -194: ok 28679 -194: ok 28680 -194: ok 28681 -194: ok 28682 -194: ok 28683 -194: ok 28684 -194: ok 28685 -194: ok 28686 -194: ok 28687 -194: ok 28688 -194: ok 28689 -194: ok 28690 -194: ok 28691 -194: ok 28692 -194: ok 28693 -194: ok 28694 -194: ok 28695 -194: ok 28696 -194: ok 28697 -194: ok 28698 -194: ok 28699 -194: ok 28700 -194: ok 28701 -194: ok 28702 -194: ok 28703 -194: ok 28704 -194: ok 28705 -194: ok 28706 -194: ok 28707 -194: ok 28708 -194: ok 28709 -194: ok 28710 -194: ok 28711 -194: ok 28712 -194: ok 28713 -194: ok 28714 -194: ok 28715 -194: ok 28716 -194: ok 28717 -194: ok 28718 -194: ok 28719 -194: ok 28720 -194: ok 28721 -194: ok 28722 -194: ok 28723 -194: ok 28724 -194: ok 28725 -194: ok 28726 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28793 -194: ok 28794 -194: ok 28795 -194: ok 28796 -194: ok 28797 -194: ok 28798 -194: ok 28799 -194: ok 28800 -194: ok 28801 -194: ok 28802 -194: ok 28803 -194: ok 28804 -194: ok 28805 -194: ok 28806 -194: ok 28807 -194: ok 28808 -194: ok 28809 -194: ok 28810 -194: ok 28811 -194: ok 28812 -194: ok 28813 -194: ok 28814 -194: ok 28815 -194: ok 28816 -194: ok 28817 -194: ok 28818 -194: ok 28819 -194: ok 28820 -194: ok 28821 -194: ok 28822 -194: ok 28823 -194: ok 28824 -194: ok 28825 -194: ok 28826 -194: ok 28827 -194: ok 28828 -194: ok 28829 -194: ok 28830 -194: ok 28831 -194: ok 28832 -194: ok 28833 -194: ok 28834 -194: ok 28835 -194: ok 28836 -194: ok 28837 -194: ok 28838 -194: ok 28839 -194: ok 28840 -194: ok 28841 -194: ok 28842 -194: ok 28843 -194: ok 28844 -194: ok 28845 -194: ok 28846 -194: ok 28847 -194: ok 28848 -194: ok 28849 -194: ok 28850 -194: ok 28851 -194: ok 28852 -194: ok 28853 -194: ok 28854 -194: ok 28855 -194: ok 28856 -194: ok 28857 -194: ok 28858 -194: ok 28859 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28926 -194: ok 28927 -194: ok 28928 -194: ok 28929 -194: ok 28930 -194: ok 28931 -194: ok 28932 -194: ok 28933 -194: ok 28934 -194: ok 28935 -194: ok 28936 -194: ok 28937 -194: ok 28938 -194: ok 28939 -194: ok 28940 -194: ok 28941 -194: ok 28942 -194: ok 28943 -194: ok 28944 -194: ok 28945 -194: ok 28946 -194: ok 28947 -194: ok 28948 -194: ok 28949 -194: ok 28950 -194: ok 28951 -194: ok 28952 -194: ok 28953 -194: ok 28954 -194: ok 28955 -194: ok 28956 -194: ok 28957 -194: ok 28958 -194: ok 28959 -194: ok 28960 -194: ok 28961 -194: ok 28962 -194: ok 28963 -194: ok 28964 -194: ok 28965 -194: ok 28966 -194: ok 28967 -194: ok 28968 -194: ok 28969 -194: ok 28970 -194: ok 28971 -194: ok 28972 -194: ok 28973 -194: ok 28974 -194: ok 28975 -194: ok 28976 -194: ok 28977 -194: ok 28978 -194: ok 28979 -194: ok 28980 -194: ok 28981 -194: ok 28982 -194: ok 28983 -194: ok 28984 -194: ok 28985 -194: ok 28986 -194: ok 28987 -194: ok 28988 -194: ok 28989 -194: ok 28990 -194: ok 28991 -194: ok 28992 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29059 -194: ok 29060 -194: ok 29061 -194: ok 29062 -194: ok 29063 -194: ok 29064 -194: ok 29065 -194: ok 29066 -194: ok 29067 -194: ok 29068 -194: ok 29069 -194: ok 29070 -194: ok 29071 -194: ok 29072 -194: ok 29073 -194: ok 29074 -194: ok 29075 -194: ok 29076 -194: ok 29077 -194: ok 29078 -194: ok 29079 -194: ok 29080 -194: ok 29081 -194: ok 29082 -194: ok 29083 -194: ok 29084 -194: ok 29085 -194: ok 29086 -194: ok 29087 -194: ok 29088 -194: ok 29089 -194: ok 29090 -194: ok 29091 -194: ok 29092 -194: ok 29093 -194: ok 29094 -194: ok 29095 -194: ok 29096 -194: ok 29097 -194: ok 29098 -194: ok 29099 -194: ok 29100 -194: ok 29101 -194: ok 29102 -194: ok 29103 -194: ok 29104 -194: ok 29105 -194: ok 29106 -194: ok 29107 -194: ok 29108 -194: ok 29109 -194: ok 29110 -194: ok 29111 -194: ok 29112 -194: ok 29113 -194: ok 29114 -194: ok 29115 -194: ok 29116 -194: ok 29117 -194: ok 29118 -194: ok 29119 -194: ok 29120 -194: ok 29121 -194: ok 29122 -194: ok 29123 -194: ok 29124 -194: ok 29125 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29192 -194: ok 29193 -194: ok 29194 -194: ok 29195 -194: ok 29196 -194: ok 29197 -194: ok 29198 -194: ok 29199 -194: ok 29200 -194: ok 29201 -194: ok 29202 -194: ok 29203 -194: ok 29204 -194: ok 29205 -194: ok 29206 -194: ok 29207 -194: ok 29208 -194: ok 29209 -194: ok 29210 -194: ok 29211 -194: ok 29212 -194: ok 29213 -194: ok 29214 -194: ok 29215 -194: ok 29216 -194: ok 29217 -194: ok 29218 -194: ok 29219 -194: ok 29220 -194: ok 29221 -194: ok 29222 -194: ok 29223 -194: ok 29224 -194: ok 29225 -194: ok 29226 -194: ok 29227 -194: ok 29228 -194: ok 29229 -194: ok 29230 -194: ok 29231 -194: ok 29232 -194: ok 29233 -194: ok 29234 -194: ok 29235 -194: ok 29236 -194: ok 29237 -194: ok 29238 -194: ok 29239 -194: ok 29240 -194: ok 29241 -194: ok 29242 -194: ok 29243 -194: ok 29244 -194: ok 29245 -194: ok 29246 -194: ok 29247 -194: ok 29248 -194: ok 29249 -194: ok 29250 -194: ok 29251 -194: ok 29252 -194: ok 29253 -194: ok 29254 -194: ok 29255 -194: ok 29256 -194: ok 29257 -194: ok 29258 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29325 -194: ok 29326 -194: ok 29327 -194: ok 29328 -194: ok 29329 -194: ok 29330 -194: ok 29331 -194: ok 29332 -194: ok 29333 -194: ok 29334 -194: ok 29335 -194: ok 29336 -194: ok 29337 -194: ok 29338 -194: ok 29339 -194: ok 29340 -194: ok 29341 -194: ok 29342 -194: ok 29343 -194: ok 29344 -194: ok 29345 -194: ok 29346 -194: ok 29347 -194: ok 29348 -194: ok 29349 -194: ok 29350 -194: ok 29351 -194: ok 29352 -194: ok 29353 -194: ok 29354 -194: ok 29355 -194: ok 29356 -194: ok 29357 -194: ok 29358 -194: ok 29359 -194: ok 29360 -194: ok 29361 -194: ok 29362 -194: ok 29363 -194: ok 29364 -194: ok 29365 -194: ok 29366 -194: ok 29367 -194: ok 29368 -194: ok 29369 -194: ok 29370 -194: ok 29371 -194: ok 29372 -194: ok 29373 -194: ok 29374 -194: ok 29375 -194: ok 29376 -194: ok 29377 -194: ok 29378 -194: ok 29379 -194: ok 29380 -194: ok 29381 -194: ok 29382 -194: ok 29383 -194: ok 29384 -194: ok 29385 -194: ok 29386 -194: ok 29387 -194: ok 29388 -194: ok 29389 -194: ok 29390 -194: ok 29391 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29458 -194: ok 29459 -194: ok 29460 -194: ok 29461 -194: ok 29462 -194: ok 29463 -194: ok 29464 -194: ok 29465 -194: ok 29466 -194: ok 29467 -194: ok 29468 -194: ok 29469 -194: ok 29470 -194: ok 29471 -194: ok 29472 -194: ok 29473 -194: ok 29474 -194: ok 29475 -194: ok 29476 -194: ok 29477 -194: ok 29478 -194: ok 29479 -194: ok 29480 -194: ok 29481 -194: ok 29482 -194: ok 29483 -194: ok 29484 -194: ok 29485 -194: ok 29486 -194: ok 29487 -194: ok 29488 -194: ok 29489 -194: ok 29490 -194: ok 29491 -194: ok 29492 -194: ok 29493 -194: ok 29494 -194: ok 29495 -194: ok 29496 -194: ok 29497 -194: ok 29498 -194: ok 29499 -194: ok 29500 -194: ok 29501 -194: ok 29502 -194: ok 29503 -194: ok 29504 -194: ok 29505 -194: ok 29506 -194: ok 29507 -194: ok 29508 -194: ok 29509 -194: ok 29510 -194: ok 29511 -194: ok 29512 -194: ok 29513 -194: ok 29514 -194: ok 29515 -194: ok 29516 -194: ok 29517 -194: ok 29518 -194: ok 29519 -194: ok 29520 -194: ok 29521 -194: ok 29522 -194: ok 29523 -194: ok 29524 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29591 -194: ok 29592 -194: ok 29593 -194: ok 29594 -194: ok 29595 -194: ok 29596 -194: ok 29597 -194: ok 29598 -194: ok 29599 -194: ok 29600 -194: ok 29601 -194: ok 29602 -194: ok 29603 -194: ok 29604 -194: ok 29605 -194: ok 29606 -194: ok 29607 -194: ok 29608 -194: ok 29609 -194: ok 29610 -194: ok 29611 -194: ok 29612 -194: ok 29613 -194: ok 29614 -194: ok 29615 -194: ok 29616 -194: ok 29617 -194: ok 29618 -194: ok 29619 -194: ok 29620 -194: ok 29621 -194: ok 29622 -194: ok 29623 -194: ok 29624 -194: ok 29625 -194: ok 29626 -194: ok 29627 -194: ok 29628 -194: ok 29629 -194: ok 29630 -194: ok 29631 -194: ok 29632 -194: ok 29633 -194: ok 29634 -194: ok 29635 -194: ok 29636 -194: ok 29637 -194: ok 29638 -194: ok 29639 -194: ok 29640 -194: ok 29641 -194: ok 29642 -194: ok 29643 -194: ok 29644 -194: ok 29645 -194: ok 29646 -194: ok 29647 -194: ok 29648 -194: ok 29649 -194: ok 29650 -194: ok 29651 -194: ok 29652 -194: ok 29653 -194: ok 29654 -194: ok 29655 -194: ok 29656 -194: ok 29657 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29724 -194: ok 29725 -194: ok 29726 -194: ok 29727 -194: ok 29728 -194: ok 29729 -194: ok 29730 -194: ok 29731 -194: ok 29732 -194: ok 29733 -194: ok 29734 -194: ok 29735 -194: ok 29736 -194: ok 29737 -194: ok 29738 -194: ok 29739 -194: ok 29740 -194: ok 29741 -194: ok 29742 -194: ok 29743 -194: ok 29744 -194: ok 29745 -194: ok 29746 -194: ok 29747 -194: ok 29748 -194: ok 29749 -194: ok 29750 -194: ok 29751 -194: ok 29752 -194: ok 29753 -194: ok 29754 -194: ok 29755 -194: ok 29756 -194: ok 29757 -194: ok 29758 -194: ok 29759 -194: ok 29760 -194: ok 29761 -194: ok 29762 -194: ok 29763 -194: ok 29764 -194: ok 29765 -194: ok 29766 -194: ok 29767 -194: ok 29768 -194: ok 29769 -194: ok 29770 -194: ok 29771 -194: ok 29772 -194: ok 29773 -194: ok 29774 -194: ok 29775 -194: ok 29776 -194: ok 29777 -194: ok 29778 -194: ok 29779 -194: ok 29780 -194: ok 29781 -194: ok 29782 -194: ok 29783 -194: ok 29784 -194: ok 29785 -194: ok 29786 -194: ok 29787 -194: ok 29788 -194: ok 29789 -194: ok 29790 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29857 -194: ok 29858 -194: ok 29859 -194: ok 29860 -194: ok 29861 -194: ok 29862 -194: ok 29863 -194: ok 29864 -194: ok 29865 -194: ok 29866 -194: ok 29867 -194: ok 29868 -194: ok 29869 -194: ok 29870 -194: ok 29871 -194: ok 29872 -194: ok 29873 -194: ok 29874 -194: ok 29875 -194: ok 29876 -194: ok 29877 -194: ok 29878 -194: ok 29879 -194: ok 29880 -194: ok 29881 -194: ok 29882 -194: ok 29883 -194: ok 29884 -194: ok 29885 -194: ok 29886 -194: ok 29887 -194: ok 29888 -194: ok 29889 -194: ok 29890 -194: ok 29891 -194: ok 29892 -194: ok 29893 -194: ok 29894 -194: ok 29895 -194: ok 29896 -194: ok 29897 -194: ok 29898 -194: ok 29899 -194: ok 29900 -194: ok 29901 -194: ok 29902 -194: ok 29903 -194: ok 29904 -194: ok 29905 -194: ok 29906 -194: ok 29907 -194: ok 29908 -194: ok 29909 -194: ok 29910 -194: ok 29911 -194: ok 29912 -194: ok 29913 -194: ok 29914 -194: ok 29915 -194: ok 29916 -194: ok 29917 -194: ok 29918 -194: ok 29919 -194: ok 29920 -194: ok 29921 -194: ok 29922 -194: ok 29923 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30256 -194: ok 30257 -194: ok 30258 -194: ok 30259 -194: ok 30260 -194: ok 30261 -194: ok 30262 -194: ok 30263 -194: ok 30264 -194: ok 30265 -194: ok 30266 -194: ok 30267 -194: ok 30268 -194: ok 30269 -194: ok 30270 -194: ok 30271 -194: ok 30272 -194: ok 30273 -194: ok 30274 -194: ok 30275 -194: ok 30276 -194: ok 30277 -194: ok 30278 -194: ok 30279 -194: ok 30280 -194: ok 30281 -194: ok 30282 -194: ok 30283 -194: ok 30284 -194: ok 30285 -194: ok 30286 -194: ok 30287 -194: ok 30288 -194: ok 30289 -194: ok 30290 -194: ok 30291 -194: ok 30292 -194: ok 30293 -194: ok 30294 -194: ok 30295 -194: ok 30296 -194: ok 30297 -194: ok 30298 -194: ok 30299 -194: ok 30300 -194: ok 30301 -194: ok 30302 -194: ok 30303 -194: ok 30304 -194: ok 30305 -194: ok 30306 -194: ok 30307 -194: ok 30308 -194: ok 30309 -194: ok 30310 -194: ok 30311 -194: ok 30312 -194: ok 30313 -194: ok 30314 -194: ok 30315 -194: ok 30316 -194: ok 30317 -194: ok 30318 -194: ok 30319 -194: ok 30320 -194: ok 30321 -194: ok 30322 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30389 -194: ok 30390 -194: ok 30391 -194: ok 30392 -194: ok 30393 -194: ok 30394 -194: ok 30395 -194: ok 30396 -194: ok 30397 -194: ok 30398 -194: ok 30399 -194: ok 30400 -194: ok 30401 -194: ok 30402 -194: ok 30403 -194: ok 30404 -194: ok 30405 -194: ok 30406 -194: ok 30407 -194: ok 30408 -194: ok 30409 -194: ok 30410 -194: ok 30411 -194: ok 30412 -194: ok 30413 -194: ok 30414 -194: ok 30415 -194: ok 30416 -194: ok 30417 -194: ok 30418 -194: ok 30419 -194: ok 30420 -194: ok 30421 -194: ok 30422 -194: ok 30423 -194: ok 30424 -194: ok 30425 -194: ok 30426 -194: ok 30427 -194: ok 30428 -194: ok 30429 -194: ok 30430 -194: ok 30431 -194: ok 30432 -194: ok 30433 -194: ok 30434 -194: ok 30435 -194: ok 30436 -194: ok 30437 -194: ok 30438 -194: ok 30439 -194: ok 30440 -194: ok 30441 -194: ok 30442 -194: ok 30443 -194: ok 30444 -194: ok 30445 -194: ok 30446 -194: ok 30447 -194: ok 30448 -194: ok 30449 -194: ok 30450 -194: ok 30451 -194: ok 30452 -194: ok 30453 -194: ok 30454 -194: ok 30455 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35177 -194: ok 35178 -194: ok 35179 -194: ok 35180 -194: ok 35181 -194: ok 35182 -194: ok 35183 -194: ok 35184 -194: ok 35185 -194: ok 35186 -194: ok 35187 -194: ok 35188 -194: ok 35189 -194: ok 35190 -194: ok 35191 -194: ok 35192 -194: ok 35193 -194: ok 35194 -194: ok 35195 -194: ok 35196 -194: ok 35197 -194: ok 35198 -194: ok 35199 -194: ok 35200 -194: ok 35201 -194: ok 35202 -194: ok 35203 -194: ok 35204 -194: ok 35205 -194: ok 35206 -194: ok 35207 -194: ok 35208 -194: ok 35209 -194: ok 35210 -194: ok 35211 -194: ok 35212 -194: ok 35213 -194: ok 35214 -194: ok 35215 -194: ok 35216 -194: ok 35217 -194: ok 35218 -194: ok 35219 -194: ok 35220 -194: ok 35221 -194: ok 35222 -194: ok 35223 -194: ok 35224 -194: ok 35225 -194: ok 35226 -194: ok 35227 -194: ok 35228 -194: ok 35229 -194: ok 35230 -194: ok 35231 -194: ok 35232 -194: ok 35233 -194: ok 35234 -194: ok 35235 -194: ok 35236 -194: ok 35237 -194: ok 35238 -194: ok 35239 -194: ok 35240 -194: ok 35241 -194: ok 35242 -194: ok 35243 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35310 -194: ok 35311 -194: ok 35312 -194: ok 35313 -194: ok 35314 -194: ok 35315 -194: ok 35316 -194: ok 35317 -194: ok 35318 -194: ok 35319 -194: ok 35320 -194: ok 35321 -194: ok 35322 -194: ok 35323 -194: ok 35324 -194: ok 35325 -194: ok 35326 -194: ok 35327 -194: ok 35328 -194: ok 35329 -194: ok 35330 -194: ok 35331 -194: ok 35332 -194: ok 35333 -194: ok 35334 -194: ok 35335 -194: ok 35336 -194: ok 35337 -194: ok 35338 -194: ok 35339 -194: ok 35340 -194: ok 35341 -194: ok 35342 -194: ok 35343 -194: ok 35344 -194: ok 35345 -194: ok 35346 -194: ok 35347 -194: ok 35348 -194: ok 35349 -194: ok 35350 -194: ok 35351 -194: ok 35352 -194: ok 35353 -194: ok 35354 -194: ok 35355 -194: ok 35356 -194: ok 35357 -194: ok 35358 -194: ok 35359 -194: ok 35360 -194: ok 35361 -194: ok 35362 -194: ok 35363 -194: ok 35364 -194: ok 35365 -194: ok 35366 -194: ok 35367 -194: ok 35368 -194: ok 35369 -194: ok 35370 -194: ok 35371 -194: ok 35372 -194: ok 35373 -194: ok 35374 -194: ok 35375 -194: ok 35376 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35443 -194: ok 35444 -194: ok 35445 -194: ok 35446 -194: ok 35447 -194: ok 35448 -194: ok 35449 -194: ok 35450 -194: ok 35451 -194: ok 35452 -194: ok 35453 -194: ok 35454 -194: ok 35455 -194: ok 35456 -194: ok 35457 -194: ok 35458 -194: ok 35459 -194: ok 35460 -194: ok 35461 -194: ok 35462 -194: ok 35463 -194: ok 35464 -194: ok 35465 -194: ok 35466 -194: ok 35467 -194: ok 35468 -194: ok 35469 -194: ok 35470 -194: ok 35471 -194: ok 35472 -194: ok 35473 -194: ok 35474 -194: ok 35475 -194: ok 35476 -194: ok 35477 -194: ok 35478 -194: ok 35479 -194: ok 35480 -194: ok 35481 -194: ok 35482 -194: ok 35483 -194: ok 35484 -194: ok 35485 -194: ok 35486 -194: ok 35487 -194: ok 35488 -194: ok 35489 -194: ok 35490 -194: ok 35491 -194: ok 35492 -194: ok 35493 -194: ok 35494 -194: ok 35495 -194: ok 35496 -194: ok 35497 -194: ok 35498 -194: ok 35499 -194: ok 35500 -194: ok 35501 -194: ok 35502 -194: ok 35503 -194: ok 35504 -194: ok 35505 -194: ok 35506 -194: ok 35507 -194: ok 35508 -194: ok 35509 -194: ok 35510 -194: ok 35511 -194: ok 35512 -194: ok 35513 -194: ok 35514 -194: ok 35515 -194: ok 35516 -194: ok 35517 -194: ok 35518 -194: ok 35519 -194: ok 35520 -194: ok 35521 -194: ok 35522 -194: ok 35523 -194: ok 35524 -194: ok 35525 -194: ok 35526 -194: ok 35527 -194: ok 35528 -194: ok 35529 -194: ok 35530 -194: ok 35531 -194: ok 35532 -194: ok 35533 -194: ok 35534 -194: ok 35535 -194: ok 35536 -194: ok 35537 -194: ok 35538 -194: ok 35539 -194: ok 35540 -194: ok 35541 -194: ok 35542 -194: ok 35543 -194: ok 35544 -194: ok 35545 -194: ok 35546 -194: ok 35547 -194: ok 35548 -194: ok 35549 -194: ok 35550 -194: ok 35551 -194: ok 35552 -194: ok 35553 -194: ok 35554 -194: ok 35555 -194: ok 35556 -194: ok 35557 -194: ok 35558 -194: ok 35559 -194: ok 35560 -194: ok 35561 -194: ok 35562 -194: ok 35563 -194: ok 35564 -194: ok 35565 -194: ok 35566 -194: ok 35567 -194: ok 35568 -194: ok 35569 -194: ok 35570 -194: ok 35571 -194: ok 35572 -194: ok 35573 -194: ok 35574 -194: ok 35575 -194: ok 35576 -194: ok 35577 -194: ok 35578 -194: ok 35579 -194: ok 35580 -194: ok 35581 -194: ok 35582 -194: ok 35583 -194: ok 35584 -194: ok 35585 -194: ok 35586 -194: ok 35587 -194: ok 35588 -194: ok 35589 -194: ok 35590 -194: ok 35591 -194: ok 35592 -194: ok 35593 -194: ok 35594 -194: ok 35595 -194: ok 35596 -194: ok 35597 -194: ok 35598 -194: ok 35599 -194: ok 35600 -194: ok 35601 -194: ok 35602 -194: ok 35603 -194: ok 35604 -194: ok 35605 -194: ok 35606 -194: ok 35607 -194: ok 35608 -194: ok 35609 -194: ok 35610 -194: ok 35611 -194: ok 35612 -194: ok 35613 -194: ok 35614 -194: ok 35615 -194: ok 35616 -194: ok 35617 -194: ok 35618 -194: ok 35619 -194: ok 35620 -194: ok 35621 -194: ok 35622 -194: ok 35623 -194: ok 35624 -194: ok 35625 -194: ok 35626 -194: ok 35627 -194: ok 35628 -194: ok 35629 -194: ok 35630 -194: ok 35631 -194: ok 35632 -194: ok 35633 -194: ok 35634 -194: ok 35635 -194: ok 35636 -194: ok 35637 -194: ok 35638 -194: ok 35639 -194: ok 35640 -194: ok 35641 -194: ok 35642 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35709 -194: ok 35710 -194: ok 35711 -194: ok 35712 -194: ok 35713 -194: ok 35714 -194: ok 35715 -194: ok 35716 -194: ok 35717 -194: ok 35718 -194: ok 35719 -194: ok 35720 -194: ok 35721 -194: ok 35722 -194: ok 35723 -194: ok 35724 -194: ok 35725 -194: ok 35726 -194: ok 35727 -194: ok 35728 -194: ok 35729 -194: ok 35730 -194: ok 35731 -194: ok 35732 -194: ok 35733 -194: ok 35734 -194: ok 35735 -194: ok 35736 -194: ok 35737 -194: ok 35738 -194: ok 35739 -194: ok 35740 -194: ok 35741 -194: ok 35742 -194: ok 35743 -194: ok 35744 -194: ok 35745 -194: ok 35746 -194: ok 35747 -194: ok 35748 -194: ok 35749 -194: ok 35750 -194: ok 35751 -194: ok 35752 -194: ok 35753 -194: ok 35754 -194: ok 35755 -194: ok 35756 -194: ok 35757 -194: ok 35758 -194: ok 35759 -194: ok 35760 -194: ok 35761 -194: ok 35762 -194: ok 35763 -194: ok 35764 -194: ok 35765 -194: ok 35766 -194: ok 35767 -194: ok 35768 -194: ok 35769 -194: ok 35770 -194: ok 35771 -194: ok 35772 -194: ok 35773 -194: ok 35774 -194: ok 35775 -194: ok 35776 -194: ok 35777 -194: ok 35778 -194: ok 35779 -194: ok 35780 -194: ok 35781 -194: ok 35782 -194: ok 35783 -194: ok 35784 -194: ok 35785 -194: ok 35786 -194: ok 35787 -194: ok 35788 -194: ok 35789 -194: ok 35790 -194: ok 35791 -194: ok 35792 -194: ok 35793 -194: ok 35794 -194: ok 35795 -194: ok 35796 -194: ok 35797 -194: ok 35798 -194: ok 35799 -194: ok 35800 -194: ok 35801 -194: ok 35802 -194: ok 35803 -194: ok 35804 -194: ok 35805 -194: ok 35806 -194: ok 35807 -194: ok 35808 -194: ok 35809 -194: ok 35810 -194: ok 35811 -194: ok 35812 -194: ok 35813 -194: ok 35814 -194: ok 35815 -194: ok 35816 -194: ok 35817 -194: ok 35818 -194: ok 35819 -194: ok 35820 -194: ok 35821 -194: ok 35822 -194: ok 35823 -194: ok 35824 -194: ok 35825 -194: ok 35826 -194: ok 35827 -194: ok 35828 -194: ok 35829 -194: ok 35830 -194: ok 35831 -194: ok 35832 -194: ok 35833 -194: ok 35834 -194: ok 35835 -194: ok 35836 -194: ok 35837 -194: ok 35838 -194: ok 35839 -194: ok 35840 -194: ok 35841 -194: ok 35842 -194: ok 35843 -194: ok 35844 -194: ok 35845 -194: ok 35846 -194: ok 35847 -194: ok 35848 -194: ok 35849 -194: ok 35850 -194: ok 35851 -194: ok 35852 -194: ok 35853 -194: ok 35854 -194: ok 35855 -194: ok 35856 -194: ok 35857 -194: ok 35858 -194: ok 35859 -194: ok 35860 -194: ok 35861 -194: ok 35862 -194: ok 35863 -194: ok 35864 -194: ok 35865 -194: ok 35866 -194: ok 35867 -194: ok 35868 -194: ok 35869 -194: ok 35870 -194: ok 35871 -194: ok 35872 -194: ok 35873 -194: ok 35874 -194: ok 35875 -194: ok 35876 -194: ok 35877 -194: ok 35878 -194: ok 35879 -194: ok 35880 -194: ok 35881 -194: ok 35882 -194: ok 35883 -194: ok 35884 -194: ok 35885 -194: ok 35886 -194: ok 35887 -194: ok 35888 -194: ok 35889 -194: ok 35890 -194: ok 35891 -194: ok 35892 -194: ok 35893 -194: ok 35894 -194: ok 35895 -194: ok 35896 -194: ok 35897 -194: ok 35898 -194: ok 35899 -194: ok 35900 -194: ok 35901 -194: ok 35902 -194: ok 35903 -194: ok 35904 -194: ok 35905 -194: ok 35906 -194: ok 35907 -194: ok 35908 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35975 -194: ok 35976 -194: ok 35977 -194: ok 35978 -194: ok 35979 -194: ok 35980 -194: ok 35981 -194: ok 35982 -194: ok 35983 -194: ok 35984 -194: ok 35985 -194: ok 35986 -194: ok 35987 -194: ok 35988 -194: ok 35989 -194: ok 35990 -194: ok 35991 -194: ok 35992 -194: ok 35993 -194: ok 35994 -194: ok 35995 -194: ok 35996 -194: ok 35997 -194: ok 35998 -194: ok 35999 -194: ok 36000 -194: ok 36001 -194: ok 36002 -194: ok 36003 -194: ok 36004 -194: ok 36005 -194: ok 36006 -194: ok 36007 -194: ok 36008 -194: ok 36009 -194: ok 36010 -194: ok 36011 -194: ok 36012 -194: ok 36013 -194: ok 36014 -194: ok 36015 -194: ok 36016 -194: ok 36017 -194: ok 36018 -194: ok 36019 -194: ok 36020 -194: ok 36021 -194: ok 36022 -194: ok 36023 -194: ok 36024 -194: ok 36025 -194: ok 36026 -194: ok 36027 -194: ok 36028 -194: ok 36029 -194: ok 36030 -194: ok 36031 -194: ok 36032 -194: ok 36033 -194: ok 36034 -194: ok 36035 -194: ok 36036 -194: ok 36037 -194: ok 36038 -194: ok 36039 -194: ok 36040 -194: ok 36041 -194: ok 36042 -194: ok 36043 -194: ok 36044 -194: ok 36045 -194: ok 36046 -194: ok 36047 -194: ok 36048 -194: ok 36049 -194: ok 36050 -194: ok 36051 -194: ok 36052 -194: ok 36053 -194: ok 36054 -194: ok 36055 -194: ok 36056 -194: ok 36057 -194: ok 36058 -194: ok 36059 -194: ok 36060 -194: ok 36061 -194: ok 36062 -194: ok 36063 -194: ok 36064 -194: ok 36065 -194: ok 36066 -194: ok 36067 -194: ok 36068 -194: ok 36069 -194: ok 36070 -194: ok 36071 -194: ok 36072 -194: ok 36073 -194: ok 36074 -194: ok 36075 -194: ok 36076 -194: ok 36077 -194: ok 36078 -194: ok 36079 -194: ok 36080 -194: ok 36081 -194: ok 36082 -194: ok 36083 -194: ok 36084 -194: ok 36085 -194: ok 36086 -194: ok 36087 -194: ok 36088 -194: ok 36089 -194: ok 36090 -194: ok 36091 -194: ok 36092 -194: ok 36093 -194: ok 36094 -194: ok 36095 -194: ok 36096 -194: ok 36097 -194: ok 36098 -194: ok 36099 -194: ok 36100 -194: ok 36101 -194: ok 36102 -194: ok 36103 -194: ok 36104 -194: ok 36105 -194: ok 36106 -194: ok 36107 -194: ok 36108 -194: ok 36109 -194: ok 36110 -194: ok 36111 -194: ok 36112 -194: ok 36113 -194: ok 36114 -194: ok 36115 -194: ok 36116 -194: ok 36117 -194: ok 36118 -194: ok 36119 -194: ok 36120 -194: ok 36121 -194: ok 36122 -194: ok 36123 -194: ok 36124 -194: ok 36125 -194: ok 36126 -194: ok 36127 -194: ok 36128 -194: ok 36129 -194: ok 36130 -194: ok 36131 -194: ok 36132 -194: ok 36133 -194: ok 36134 -194: ok 36135 -194: ok 36136 -194: ok 36137 -194: ok 36138 -194: ok 36139 -194: ok 36140 -194: ok 36141 -194: ok 36142 -194: ok 36143 -194: ok 36144 -194: ok 36145 -194: ok 36146 -194: ok 36147 -194: ok 36148 -194: ok 36149 -194: ok 36150 -194: ok 36151 -194: ok 36152 -194: ok 36153 -194: ok 36154 -194: ok 36155 -194: ok 36156 -194: ok 36157 -194: ok 36158 -194: ok 36159 -194: ok 36160 -194: ok 36161 -194: ok 36162 -194: ok 36163 -194: ok 36164 -194: ok 36165 -194: ok 36166 -194: ok 36167 -194: ok 36168 -194: ok 36169 -194: ok 36170 -194: ok 36171 -194: ok 36172 -194: ok 36173 -194: ok 36174 -194: ok 36175 -194: ok 36176 -194: ok 36177 -194: ok 36178 -194: ok 36179 -194: ok 36180 -194: ok 36181 -194: ok 36182 -194: ok 36183 -194: ok 36184 -194: ok 36185 -194: ok 36186 -194: ok 36187 -194: ok 36188 -194: ok 36189 -194: ok 36190 -194: ok 36191 -194: ok 36192 -194: ok 36193 -194: ok 36194 -194: ok 36195 -194: ok 36196 -194: ok 36197 -194: ok 36198 -194: ok 36199 -194: ok 36200 -194: ok 36201 -194: ok 36202 -194: ok 36203 -194: ok 36204 -194: ok 36205 -194: ok 36206 -194: ok 36207 -194: ok 36208 -194: ok 36209 -194: ok 36210 -194: ok 36211 -194: ok 36212 -194: ok 36213 -194: ok 36214 -194: ok 36215 -194: ok 36216 -194: ok 36217 -194: ok 36218 -194: ok 36219 -194: ok 36220 -194: ok 36221 -194: ok 36222 -194: ok 36223 -194: ok 36224 -194: ok 36225 -194: ok 36226 -194: ok 36227 -194: ok 36228 -194: ok 36229 -194: ok 36230 -194: ok 36231 -194: ok 36232 -194: ok 36233 -194: ok 36234 -194: ok 36235 -194: ok 36236 -194: ok 36237 -194: ok 36238 -194: ok 36239 -194: ok 36240 -194: ok 36241 -194: ok 36242 -194: ok 36243 -194: ok 36244 -194: ok 36245 -194: ok 36246 -194: ok 36247 -194: ok 36248 -194: ok 36249 -194: ok 36250 -194: ok 36251 -194: ok 36252 -194: ok 36253 -194: ok 36254 -194: ok 36255 -194: ok 36256 -194: ok 36257 -194: ok 36258 -194: ok 36259 -194: ok 36260 -194: ok 36261 -194: ok 36262 -194: ok 36263 -194: ok 36264 -194: ok 36265 -194: ok 36266 -194: ok 36267 -194: ok 36268 -194: ok 36269 -194: ok 36270 -194: ok 36271 -194: ok 36272 -194: ok 36273 -194: ok 36274 -194: ok 36275 -194: ok 36276 -194: ok 36277 -194: ok 36278 -194: ok 36279 -194: ok 36280 -194: ok 36281 -194: ok 36282 -194: ok 36283 -194: ok 36284 -194: ok 36285 -194: ok 36286 -194: ok 36287 -194: ok 36288 -194: ok 36289 -194: ok 36290 -194: ok 36291 -194: ok 36292 -194: ok 36293 -194: ok 36294 -194: ok 36295 -194: ok 36296 -194: ok 36297 -194: ok 36298 -194: ok 36299 -194: ok 36300 -194: ok 36301 -194: ok 36302 -194: ok 36303 -194: ok 36304 -194: ok 36305 -194: ok 36306 -194: ok 36307 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36374 -194: ok 36375 -194: ok 36376 -194: ok 36377 -194: ok 36378 -194: ok 36379 -194: ok 36380 -194: ok 36381 -194: ok 36382 -194: ok 36383 -194: ok 36384 -194: ok 36385 -194: ok 36386 -194: ok 36387 -194: ok 36388 -194: ok 36389 -194: ok 36390 -194: ok 36391 -194: ok 36392 -194: ok 36393 -194: ok 36394 -194: ok 36395 -194: ok 36396 -194: ok 36397 -194: ok 36398 -194: ok 36399 -194: ok 36400 -194: ok 36401 -194: ok 36402 -194: ok 36403 -194: ok 36404 -194: ok 36405 -194: ok 36406 -194: ok 36407 -194: ok 36408 -194: ok 36409 -194: ok 36410 -194: ok 36411 -194: ok 36412 -194: ok 36413 -194: ok 36414 -194: ok 36415 -194: ok 36416 -194: ok 36417 -194: ok 36418 -194: ok 36419 -194: ok 36420 -194: ok 36421 -194: ok 36422 -194: ok 36423 -194: ok 36424 -194: ok 36425 -194: ok 36426 -194: ok 36427 -194: ok 36428 -194: ok 36429 -194: ok 36430 -194: ok 36431 -194: ok 36432 -194: ok 36433 -194: ok 36434 -194: ok 36435 -194: ok 36436 -194: ok 36437 -194: ok 36438 -194: ok 36439 -194: ok 36440 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36507 -194: ok 36508 -194: ok 36509 -194: ok 36510 -194: ok 36511 -194: ok 36512 -194: ok 36513 -194: ok 36514 -194: ok 36515 -194: ok 36516 -194: ok 36517 -194: ok 36518 -194: ok 36519 -194: ok 36520 -194: ok 36521 -194: ok 36522 -194: ok 36523 -194: ok 36524 -194: ok 36525 -194: ok 36526 -194: ok 36527 -194: ok 36528 -194: ok 36529 -194: ok 36530 -194: ok 36531 -194: ok 36532 -194: ok 36533 -194: ok 36534 -194: ok 36535 -194: ok 36536 -194: ok 36537 -194: ok 36538 -194: ok 36539 -194: ok 36540 -194: ok 36541 -194: ok 36542 -194: ok 36543 -194: ok 36544 -194: ok 36545 -194: ok 36546 -194: ok 36547 -194: ok 36548 -194: ok 36549 -194: ok 36550 -194: ok 36551 -194: ok 36552 -194: ok 36553 -194: ok 36554 -194: ok 36555 -194: ok 36556 -194: ok 36557 -194: ok 36558 -194: ok 36559 -194: ok 36560 -194: ok 36561 -194: ok 36562 -194: ok 36563 -194: ok 36564 -194: ok 36565 -194: ok 36566 -194: ok 36567 -194: ok 36568 -194: ok 36569 -194: ok 36570 -194: ok 36571 -194: ok 36572 -194: ok 36573 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36640 -194: ok 36641 -194: ok 36642 -194: ok 36643 -194: ok 36644 -194: ok 36645 -194: ok 36646 -194: ok 36647 -194: ok 36648 -194: ok 36649 -194: ok 36650 -194: ok 36651 -194: ok 36652 -194: ok 36653 -194: ok 36654 -194: ok 36655 -194: ok 36656 -194: ok 36657 -194: ok 36658 -194: ok 36659 -194: ok 36660 -194: ok 36661 -194: ok 36662 -194: ok 36663 -194: ok 36664 -194: ok 36665 -194: ok 36666 -194: ok 36667 -194: ok 36668 -194: ok 36669 -194: ok 36670 -194: ok 36671 -194: ok 36672 -194: ok 36673 -194: ok 36674 -194: ok 36675 -194: ok 36676 -194: ok 36677 -194: ok 36678 -194: ok 36679 -194: ok 36680 -194: ok 36681 -194: ok 36682 -194: ok 36683 -194: ok 36684 -194: ok 36685 -194: ok 36686 -194: ok 36687 -194: ok 36688 -194: ok 36689 -194: ok 36690 -194: ok 36691 -194: ok 36692 -194: ok 36693 -194: ok 36694 -194: ok 36695 -194: ok 36696 -194: ok 36697 -194: ok 36698 -194: ok 36699 -194: ok 36700 -194: ok 36701 -194: ok 36702 -194: ok 36703 -194: ok 36704 -194: ok 36705 -194: ok 36706 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36773 -194: ok 36774 -194: ok 36775 -194: ok 36776 -194: ok 36777 -194: ok 36778 -194: ok 36779 -194: ok 36780 -194: ok 36781 -194: ok 36782 -194: ok 36783 -194: ok 36784 -194: ok 36785 -194: ok 36786 -194: ok 36787 -194: ok 36788 -194: ok 36789 -194: ok 36790 -194: ok 36791 -194: ok 36792 -194: ok 36793 -194: ok 36794 -194: ok 36795 -194: ok 36796 -194: ok 36797 -194: ok 36798 -194: ok 36799 -194: ok 36800 -194: ok 36801 -194: ok 36802 -194: ok 36803 -194: ok 36804 -194: ok 36805 -194: ok 36806 -194: ok 36807 -194: ok 36808 -194: ok 36809 -194: ok 36810 -194: ok 36811 -194: ok 36812 -194: ok 36813 -194: ok 36814 -194: ok 36815 -194: ok 36816 -194: ok 36817 -194: ok 36818 -194: ok 36819 -194: ok 36820 -194: ok 36821 -194: ok 36822 -194: ok 36823 -194: ok 36824 -194: ok 36825 -194: ok 36826 -194: ok 36827 -194: ok 36828 -194: ok 36829 -194: ok 36830 -194: ok 36831 -194: ok 36832 -194: ok 36833 -194: ok 36834 -194: ok 36835 -194: ok 36836 -194: ok 36837 -194: ok 36838 -194: ok 36839 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36906 -194: ok 36907 -194: ok 36908 -194: ok 36909 -194: ok 36910 -194: ok 36911 -194: ok 36912 -194: ok 36913 -194: ok 36914 -194: ok 36915 -194: ok 36916 -194: ok 36917 -194: ok 36918 -194: ok 36919 -194: ok 36920 -194: ok 36921 -194: ok 36922 -194: ok 36923 -194: ok 36924 -194: ok 36925 -194: ok 36926 -194: ok 36927 -194: ok 36928 -194: ok 36929 -194: ok 36930 -194: ok 36931 -194: ok 36932 -194: ok 36933 -194: ok 36934 -194: ok 36935 -194: ok 36936 -194: ok 36937 -194: ok 36938 -194: ok 36939 -194: ok 36940 -194: ok 36941 -194: ok 36942 -194: ok 36943 -194: ok 36944 -194: ok 36945 -194: ok 36946 -194: ok 36947 -194: ok 36948 -194: ok 36949 -194: ok 36950 -194: ok 36951 -194: ok 36952 -194: ok 36953 -194: ok 36954 -194: ok 36955 -194: ok 36956 -194: ok 36957 -194: ok 36958 -194: ok 36959 -194: ok 36960 -194: ok 36961 -194: ok 36962 -194: ok 36963 -194: ok 36964 -194: ok 36965 -194: ok 36966 -194: ok 36967 -194: ok 36968 -194: ok 36969 -194: ok 36970 -194: ok 36971 -194: ok 36972 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37039 -194: ok 37040 -194: ok 37041 -194: ok 37042 -194: ok 37043 -194: ok 37044 -194: ok 37045 -194: ok 37046 -194: ok 37047 -194: ok 37048 -194: ok 37049 -194: ok 37050 -194: ok 37051 -194: ok 37052 -194: ok 37053 -194: ok 37054 -194: ok 37055 -194: ok 37056 -194: ok 37057 -194: ok 37058 -194: ok 37059 -194: ok 37060 -194: ok 37061 -194: ok 37062 -194: ok 37063 -194: ok 37064 -194: ok 37065 -194: ok 37066 -194: ok 37067 -194: ok 37068 -194: ok 37069 -194: ok 37070 -194: ok 37071 -194: ok 37072 -194: ok 37073 -194: ok 37074 -194: ok 37075 -194: ok 37076 -194: ok 37077 -194: ok 37078 -194: ok 37079 -194: ok 37080 -194: ok 37081 -194: ok 37082 -194: ok 37083 -194: ok 37084 -194: ok 37085 -194: ok 37086 -194: ok 37087 -194: ok 37088 -194: ok 37089 -194: ok 37090 -194: ok 37091 -194: ok 37092 -194: ok 37093 -194: ok 37094 -194: ok 37095 -194: ok 37096 -194: ok 37097 -194: ok 37098 -194: ok 37099 -194: ok 37100 -194: ok 37101 -194: ok 37102 -194: ok 37103 -194: ok 37104 -194: ok 37105 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37172 -194: ok 37173 -194: ok 37174 -194: ok 37175 -194: ok 37176 -194: ok 37177 -194: ok 37178 -194: ok 37179 -194: ok 37180 -194: ok 37181 -194: ok 37182 -194: ok 37183 -194: ok 37184 -194: ok 37185 -194: ok 37186 -194: ok 37187 -194: ok 37188 -194: ok 37189 -194: ok 37190 -194: ok 37191 -194: ok 37192 -194: ok 37193 -194: ok 37194 -194: ok 37195 -194: ok 37196 -194: ok 37197 -194: ok 37198 -194: ok 37199 -194: ok 37200 -194: ok 37201 -194: ok 37202 -194: ok 37203 -194: ok 37204 -194: ok 37205 -194: ok 37206 -194: ok 37207 -194: ok 37208 -194: ok 37209 -194: ok 37210 -194: ok 37211 -194: ok 37212 -194: ok 37213 -194: ok 37214 -194: ok 37215 -194: ok 37216 -194: ok 37217 -194: ok 37218 -194: ok 37219 -194: ok 37220 -194: ok 37221 -194: ok 37222 -194: ok 37223 -194: ok 37224 -194: ok 37225 -194: ok 37226 -194: ok 37227 -194: ok 37228 -194: ok 37229 -194: ok 37230 -194: ok 37231 -194: ok 37232 -194: ok 37233 -194: ok 37234 -194: ok 37235 -194: ok 37236 -194: ok 37237 -194: ok 37238 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37305 -194: ok 37306 -194: ok 37307 -194: ok 37308 -194: ok 37309 -194: ok 37310 -194: ok 37311 -194: ok 37312 -194: ok 37313 -194: ok 37314 -194: ok 37315 -194: ok 37316 -194: ok 37317 -194: ok 37318 -194: ok 37319 -194: ok 37320 -194: ok 37321 -194: ok 37322 -194: ok 37323 -194: ok 37324 -194: ok 37325 -194: ok 37326 -194: ok 37327 -194: ok 37328 -194: ok 37329 -194: ok 37330 -194: ok 37331 -194: ok 37332 -194: ok 37333 -194: ok 37334 -194: ok 37335 -194: ok 37336 -194: ok 37337 -194: ok 37338 -194: ok 37339 -194: ok 37340 -194: ok 37341 -194: ok 37342 -194: ok 37343 -194: ok 37344 -194: ok 37345 -194: ok 37346 -194: ok 37347 -194: ok 37348 -194: ok 37349 -194: ok 37350 -194: ok 37351 -194: ok 37352 -194: ok 37353 -194: ok 37354 -194: ok 37355 -194: ok 37356 -194: ok 37357 -194: ok 37358 -194: ok 37359 -194: ok 37360 -194: ok 37361 -194: ok 37362 -194: ok 37363 -194: ok 37364 -194: ok 37365 -194: ok 37366 -194: ok 37367 -194: ok 37368 -194: ok 37369 -194: ok 37370 -194: ok 37371 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37438 -194: ok 37439 -194: ok 37440 -194: ok 37441 -194: ok 37442 -194: ok 37443 -194: ok 37444 -194: ok 37445 -194: ok 37446 -194: ok 37447 -194: ok 37448 -194: ok 37449 -194: ok 37450 -194: ok 37451 -194: ok 37452 -194: ok 37453 -194: ok 37454 -194: ok 37455 -194: ok 37456 -194: ok 37457 -194: ok 37458 -194: ok 37459 -194: ok 37460 -194: ok 37461 -194: ok 37462 -194: ok 37463 -194: ok 37464 -194: ok 37465 -194: ok 37466 -194: ok 37467 -194: ok 37468 -194: ok 37469 -194: ok 37470 -194: ok 37471 -194: ok 37472 -194: ok 37473 -194: ok 37474 -194: ok 37475 -194: ok 37476 -194: ok 37477 -194: ok 37478 -194: ok 37479 -194: ok 37480 -194: ok 37481 -194: ok 37482 -194: ok 37483 -194: ok 37484 -194: ok 37485 -194: ok 37486 -194: ok 37487 -194: ok 37488 -194: ok 37489 -194: ok 37490 -194: ok 37491 -194: ok 37492 -194: ok 37493 -194: ok 37494 -194: ok 37495 -194: ok 37496 -194: ok 37497 -194: ok 37498 -194: ok 37499 -194: ok 37500 -194: ok 37501 -194: ok 37502 -194: ok 37503 -194: ok 37504 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37571 -194: ok 37572 -194: ok 37573 -194: ok 37574 -194: ok 37575 -194: ok 37576 -194: ok 37577 -194: ok 37578 -194: ok 37579 -194: ok 37580 -194: ok 37581 -194: ok 37582 -194: ok 37583 -194: ok 37584 -194: ok 37585 -194: ok 37586 -194: ok 37587 -194: ok 37588 -194: ok 37589 -194: ok 37590 -194: ok 37591 -194: ok 37592 -194: ok 37593 -194: ok 37594 -194: ok 37595 -194: ok 37596 -194: ok 37597 -194: ok 37598 -194: ok 37599 -194: ok 37600 -194: ok 37601 -194: ok 37602 -194: ok 37603 -194: ok 37604 -194: ok 37605 -194: ok 37606 -194: ok 37607 -194: ok 37608 -194: ok 37609 -194: ok 37610 -194: ok 37611 -194: ok 37612 -194: ok 37613 -194: ok 37614 -194: ok 37615 -194: ok 37616 -194: ok 37617 -194: ok 37618 -194: ok 37619 -194: ok 37620 -194: ok 37621 -194: ok 37622 -194: ok 37623 -194: ok 37624 -194: ok 37625 -194: ok 37626 -194: ok 37627 -194: ok 37628 -194: ok 37629 -194: ok 37630 -194: ok 37631 -194: ok 37632 -194: ok 37633 -194: ok 37634 -194: ok 37635 -194: ok 37636 -194: ok 37637 -194: ok 37638 -194: ok 37639 -194: ok 37640 -194: ok 37641 -194: ok 37642 -194: ok 37643 -194: ok 37644 -194: ok 37645 -194: ok 37646 -194: ok 37647 -194: ok 37648 -194: ok 37649 -194: ok 37650 -194: ok 37651 -194: ok 37652 -194: ok 37653 -194: ok 37654 -194: ok 37655 -194: ok 37656 -194: ok 37657 -194: ok 37658 -194: ok 37659 -194: ok 37660 -194: ok 37661 -194: ok 37662 -194: ok 37663 -194: ok 37664 -194: ok 37665 -194: ok 37666 -194: ok 37667 -194: ok 37668 -194: ok 37669 -194: ok 37670 -194: ok 37671 -194: ok 37672 -194: ok 37673 -194: ok 37674 -194: ok 37675 -194: ok 37676 -194: ok 37677 -194: ok 37678 -194: ok 37679 -194: ok 37680 -194: ok 37681 -194: ok 37682 -194: ok 37683 -194: ok 37684 -194: ok 37685 -194: ok 37686 -194: ok 37687 -194: ok 37688 -194: ok 37689 -194: ok 37690 -194: ok 37691 -194: ok 37692 -194: ok 37693 -194: ok 37694 -194: ok 37695 -194: ok 37696 -194: ok 37697 -194: ok 37698 -194: ok 37699 -194: ok 37700 -194: ok 37701 -194: ok 37702 -194: ok 37703 -194: ok 37704 -194: ok 37705 -194: ok 37706 -194: ok 37707 -194: ok 37708 -194: ok 37709 -194: ok 37710 -194: ok 37711 -194: ok 37712 -194: ok 37713 -194: ok 37714 -194: ok 37715 -194: ok 37716 -194: ok 37717 -194: ok 37718 -194: ok 37719 -194: ok 37720 -194: ok 37721 -194: ok 37722 -194: ok 37723 -194: ok 37724 -194: ok 37725 -194: ok 37726 -194: ok 37727 -194: ok 37728 -194: ok 37729 -194: ok 37730 -194: ok 37731 -194: ok 37732 -194: ok 37733 -194: ok 37734 -194: ok 37735 -194: ok 37736 -194: ok 37737 -194: ok 37738 -194: ok 37739 -194: ok 37740 -194: ok 37741 -194: ok 37742 -194: ok 37743 -194: ok 37744 -194: ok 37745 -194: ok 37746 -194: ok 37747 -194: ok 37748 -194: ok 37749 -194: ok 37750 -194: ok 37751 -194: ok 37752 -194: ok 37753 -194: ok 37754 -194: ok 37755 -194: ok 37756 -194: ok 37757 -194: ok 37758 -194: ok 37759 -194: ok 37760 -194: ok 37761 -194: ok 37762 -194: ok 37763 -194: ok 37764 -194: ok 37765 -194: ok 37766 -194: ok 37767 -194: ok 37768 -194: ok 37769 -194: ok 37770 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37837 -194: ok 37838 -194: ok 37839 -194: ok 37840 -194: ok 37841 -194: ok 37842 -194: ok 37843 -194: ok 37844 -194: ok 37845 -194: ok 37846 -194: ok 37847 -194: ok 37848 -194: ok 37849 -194: ok 37850 -194: ok 37851 -194: ok 37852 -194: ok 37853 -194: ok 37854 -194: ok 37855 -194: ok 37856 -194: ok 37857 -194: ok 37858 -194: ok 37859 -194: ok 37860 -194: ok 37861 -194: ok 37862 -194: ok 37863 -194: ok 37864 -194: ok 37865 -194: ok 37866 -194: ok 37867 -194: ok 37868 -194: ok 37869 -194: ok 37870 -194: ok 37871 -194: ok 37872 -194: ok 37873 -194: ok 37874 -194: ok 37875 -194: ok 37876 -194: ok 37877 -194: ok 37878 -194: ok 37879 -194: ok 37880 -194: ok 37881 -194: ok 37882 -194: ok 37883 -194: ok 37884 -194: ok 37885 -194: ok 37886 -194: ok 37887 -194: ok 37888 -194: ok 37889 -194: ok 37890 -194: ok 37891 -194: ok 37892 -194: ok 37893 -194: ok 37894 -194: ok 37895 -194: ok 37896 -194: ok 37897 -194: ok 37898 -194: ok 37899 -194: ok 37900 -194: ok 37901 -194: ok 37902 -194: ok 37903 -194: ok 37904 -194: ok 37905 -194: ok 37906 -194: ok 37907 -194: ok 37908 -194: ok 37909 -194: ok 37910 -194: ok 37911 -194: ok 37912 -194: ok 37913 -194: ok 37914 -194: ok 37915 -194: ok 37916 -194: ok 37917 -194: ok 37918 -194: ok 37919 -194: ok 37920 -194: ok 37921 -194: ok 37922 -194: ok 37923 -194: ok 37924 -194: ok 37925 -194: ok 37926 -194: ok 37927 -194: ok 37928 -194: ok 37929 -194: ok 37930 -194: ok 37931 -194: ok 37932 -194: ok 37933 -194: ok 37934 -194: ok 37935 -194: ok 37936 -194: ok 37937 -194: ok 37938 -194: ok 37939 -194: ok 37940 -194: ok 37941 -194: ok 37942 -194: ok 37943 -194: ok 37944 -194: ok 37945 -194: ok 37946 -194: ok 37947 -194: ok 37948 -194: ok 37949 -194: ok 37950 -194: ok 37951 -194: ok 37952 -194: ok 37953 -194: ok 37954 -194: ok 37955 -194: ok 37956 -194: ok 37957 -194: ok 37958 -194: ok 37959 -194: ok 37960 -194: ok 37961 -194: ok 37962 -194: ok 37963 -194: ok 37964 -194: ok 37965 -194: ok 37966 -194: ok 37967 -194: ok 37968 -194: ok 37969 -194: ok 37970 -194: ok 37971 -194: ok 37972 -194: ok 37973 -194: ok 37974 -194: ok 37975 -194: ok 37976 -194: ok 37977 -194: ok 37978 -194: ok 37979 -194: ok 37980 -194: ok 37981 -194: ok 37982 -194: ok 37983 -194: ok 37984 -194: ok 37985 -194: ok 37986 -194: ok 37987 -194: ok 37988 -194: ok 37989 -194: ok 37990 -194: ok 37991 -194: ok 37992 -194: ok 37993 -194: ok 37994 -194: ok 37995 -194: ok 37996 -194: ok 37997 -194: ok 37998 -194: ok 37999 -194: ok 38000 -194: ok 38001 -194: ok 38002 -194: ok 38003 -194: ok 38004 -194: ok 38005 -194: ok 38006 -194: ok 38007 -194: ok 38008 -194: ok 38009 -194: ok 38010 -194: ok 38011 -194: ok 38012 -194: ok 38013 -194: ok 38014 -194: ok 38015 -194: ok 38016 -194: ok 38017 -194: ok 38018 -194: ok 38019 -194: ok 38020 -194: ok 38021 -194: ok 38022 -194: ok 38023 -194: ok 38024 -194: ok 38025 -194: ok 38026 -194: ok 38027 -194: ok 38028 -194: ok 38029 -194: ok 38030 -194: ok 38031 -194: ok 38032 -194: ok 38033 -194: ok 38034 -194: ok 38035 -194: ok 38036 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38103 -194: ok 38104 -194: ok 38105 -194: ok 38106 -194: ok 38107 -194: ok 38108 -194: ok 38109 -194: ok 38110 -194: ok 38111 -194: ok 38112 -194: ok 38113 -194: ok 38114 -194: ok 38115 -194: ok 38116 -194: ok 38117 -194: ok 38118 -194: ok 38119 -194: ok 38120 -194: ok 38121 -194: ok 38122 -194: ok 38123 -194: ok 38124 -194: ok 38125 -194: ok 38126 -194: ok 38127 -194: ok 38128 -194: ok 38129 -194: ok 38130 -194: ok 38131 -194: ok 38132 -194: ok 38133 -194: ok 38134 -194: ok 38135 -194: ok 38136 -194: ok 38137 -194: ok 38138 -194: ok 38139 -194: ok 38140 -194: ok 38141 -194: ok 38142 -194: ok 38143 -194: ok 38144 -194: ok 38145 -194: ok 38146 -194: ok 38147 -194: ok 38148 -194: ok 38149 -194: ok 38150 -194: ok 38151 -194: ok 38152 -194: ok 38153 -194: ok 38154 -194: ok 38155 -194: ok 38156 -194: ok 38157 -194: ok 38158 -194: ok 38159 -194: ok 38160 -194: ok 38161 -194: ok 38162 -194: ok 38163 -194: ok 38164 -194: ok 38165 -194: ok 38166 -194: ok 38167 -194: ok 38168 -194: ok 38169 -194: ok 38170 -194: ok 38171 -194: ok 38172 -194: ok 38173 -194: ok 38174 -194: ok 38175 -194: ok 38176 -194: ok 38177 -194: ok 38178 -194: ok 38179 -194: ok 38180 -194: ok 38181 -194: ok 38182 -194: ok 38183 -194: ok 38184 -194: ok 38185 -194: ok 38186 -194: ok 38187 -194: ok 38188 -194: ok 38189 -194: ok 38190 -194: ok 38191 -194: ok 38192 -194: ok 38193 -194: ok 38194 -194: ok 38195 -194: ok 38196 -194: ok 38197 -194: ok 38198 -194: ok 38199 -194: ok 38200 -194: ok 38201 -194: ok 38202 -194: ok 38203 -194: ok 38204 -194: ok 38205 -194: ok 38206 -194: ok 38207 -194: ok 38208 -194: ok 38209 -194: ok 38210 -194: ok 38211 -194: ok 38212 -194: ok 38213 -194: ok 38214 -194: ok 38215 -194: ok 38216 -194: ok 38217 -194: ok 38218 -194: ok 38219 -194: ok 38220 -194: ok 38221 -194: ok 38222 -194: ok 38223 -194: ok 38224 -194: ok 38225 -194: ok 38226 -194: ok 38227 -194: ok 38228 -194: ok 38229 -194: ok 38230 -194: ok 38231 -194: ok 38232 -194: ok 38233 -194: ok 38234 -194: ok 38235 -194: ok 38236 -194: ok 38237 -194: ok 38238 -194: ok 38239 -194: ok 38240 -194: ok 38241 -194: ok 38242 -194: ok 38243 -194: ok 38244 -194: ok 38245 -194: ok 38246 -194: ok 38247 -194: ok 38248 -194: ok 38249 -194: ok 38250 -194: ok 38251 -194: ok 38252 -194: ok 38253 -194: ok 38254 -194: ok 38255 -194: ok 38256 -194: ok 38257 -194: ok 38258 -194: ok 38259 -194: ok 38260 -194: ok 38261 -194: ok 38262 -194: ok 38263 -194: ok 38264 -194: ok 38265 -194: ok 38266 -194: ok 38267 -194: ok 38268 -194: ok 38269 -194: ok 38270 -194: ok 38271 -194: ok 38272 -194: ok 38273 -194: ok 38274 -194: ok 38275 -194: ok 38276 -194: ok 38277 -194: ok 38278 -194: ok 38279 -194: ok 38280 -194: ok 38281 -194: ok 38282 -194: ok 38283 -194: ok 38284 -194: ok 38285 -194: ok 38286 -194: ok 38287 -194: ok 38288 -194: ok 38289 -194: ok 38290 -194: ok 38291 -194: ok 38292 -194: ok 38293 -194: ok 38294 -194: ok 38295 -194: ok 38296 -194: ok 38297 -194: ok 38298 -194: ok 38299 -194: ok 38300 -194: ok 38301 -194: ok 38302 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38369 -194: ok 38370 -194: ok 38371 -194: ok 38372 -194: ok 38373 -194: ok 38374 -194: ok 38375 -194: ok 38376 -194: ok 38377 -194: ok 38378 -194: ok 38379 -194: ok 38380 -194: ok 38381 -194: ok 38382 -194: ok 38383 -194: ok 38384 -194: ok 38385 -194: ok 38386 -194: ok 38387 -194: ok 38388 -194: ok 38389 -194: ok 38390 -194: ok 38391 -194: ok 38392 -194: ok 38393 -194: ok 38394 -194: ok 38395 -194: ok 38396 -194: ok 38397 -194: ok 38398 -194: ok 38399 -194: ok 38400 -194: ok 38401 -194: ok 38402 -194: ok 38403 -194: ok 38404 -194: ok 38405 -194: ok 38406 -194: ok 38407 -194: ok 38408 -194: ok 38409 -194: ok 38410 -194: ok 38411 -194: ok 38412 -194: ok 38413 -194: ok 38414 -194: ok 38415 -194: ok 38416 -194: ok 38417 -194: ok 38418 -194: ok 38419 -194: ok 38420 -194: ok 38421 -194: ok 38422 -194: ok 38423 -194: ok 38424 -194: ok 38425 -194: ok 38426 -194: ok 38427 -194: ok 38428 -194: ok 38429 -194: ok 38430 -194: ok 38431 -194: ok 38432 -194: ok 38433 -194: ok 38434 -194: ok 38435 -194: ok 38436 -194: ok 38437 -194: ok 38438 -194: ok 38439 -194: ok 38440 -194: ok 38441 -194: ok 38442 -194: ok 38443 -194: ok 38444 -194: ok 38445 -194: ok 38446 -194: ok 38447 -194: ok 38448 -194: ok 38449 -194: ok 38450 -194: ok 38451 -194: ok 38452 -194: ok 38453 -194: ok 38454 -194: ok 38455 -194: ok 38456 -194: ok 38457 -194: ok 38458 -194: ok 38459 -194: ok 38460 -194: ok 38461 -194: ok 38462 -194: ok 38463 -194: ok 38464 -194: ok 38465 -194: ok 38466 -194: ok 38467 -194: ok 38468 -194: ok 38469 -194: ok 38470 -194: ok 38471 -194: ok 38472 -194: ok 38473 -194: ok 38474 -194: ok 38475 -194: ok 38476 -194: ok 38477 -194: ok 38478 -194: ok 38479 -194: ok 38480 -194: ok 38481 -194: ok 38482 -194: ok 38483 -194: ok 38484 -194: ok 38485 -194: ok 38486 -194: ok 38487 -194: ok 38488 -194: ok 38489 -194: ok 38490 -194: ok 38491 -194: ok 38492 -194: ok 38493 -194: ok 38494 -194: ok 38495 -194: ok 38496 -194: ok 38497 -194: ok 38498 -194: ok 38499 -194: ok 38500 -194: ok 38501 -194: ok 38502 -194: ok 38503 -194: ok 38504 -194: ok 38505 -194: ok 38506 -194: ok 38507 -194: ok 38508 -194: ok 38509 -194: ok 38510 -194: ok 38511 -194: ok 38512 -194: ok 38513 -194: ok 38514 -194: ok 38515 -194: ok 38516 -194: ok 38517 -194: ok 38518 -194: ok 38519 -194: ok 38520 -194: ok 38521 -194: ok 38522 -194: ok 38523 -194: ok 38524 -194: ok 38525 -194: ok 38526 -194: ok 38527 -194: ok 38528 -194: ok 38529 -194: ok 38530 -194: ok 38531 -194: ok 38532 -194: ok 38533 -194: ok 38534 -194: ok 38535 -194: ok 38536 -194: ok 38537 -194: ok 38538 -194: ok 38539 -194: ok 38540 -194: ok 38541 -194: ok 38542 -194: ok 38543 -194: ok 38544 -194: ok 38545 -194: ok 38546 -194: ok 38547 -194: ok 38548 -194: ok 38549 -194: ok 38550 -194: ok 38551 -194: ok 38552 -194: ok 38553 -194: ok 38554 -194: ok 38555 -194: ok 38556 -194: ok 38557 -194: ok 38558 -194: ok 38559 -194: ok 38560 -194: ok 38561 -194: ok 38562 -194: ok 38563 -194: ok 38564 -194: ok 38565 -194: ok 38566 -194: ok 38567 -194: ok 38568 -194: ok 38569 -194: ok 38570 -194: ok 38571 -194: ok 38572 -194: ok 38573 -194: ok 38574 -194: ok 38575 -194: ok 38576 -194: ok 38577 -194: ok 38578 -194: ok 38579 -194: ok 38580 -194: ok 38581 -194: ok 38582 -194: ok 38583 -194: ok 38584 -194: ok 38585 -194: ok 38586 -194: ok 38587 -194: ok 38588 -194: ok 38589 -194: ok 38590 -194: ok 38591 -194: ok 38592 -194: ok 38593 -194: ok 38594 -194: ok 38595 -194: ok 38596 -194: ok 38597 -194: ok 38598 -194: ok 38599 -194: ok 38600 -194: ok 38601 -194: ok 38602 -194: ok 38603 -194: ok 38604 -194: ok 38605 -194: ok 38606 -194: ok 38607 -194: ok 38608 -194: ok 38609 -194: ok 38610 -194: ok 38611 -194: ok 38612 -194: ok 38613 -194: ok 38614 -194: ok 38615 -194: ok 38616 -194: ok 38617 -194: ok 38618 -194: ok 38619 -194: ok 38620 -194: ok 38621 -194: ok 38622 -194: ok 38623 -194: ok 38624 -194: ok 38625 -194: ok 38626 -194: ok 38627 -194: ok 38628 -194: ok 38629 -194: ok 38630 -194: ok 38631 -194: ok 38632 -194: ok 38633 -194: ok 38634 -194: ok 38635 -194: ok 38636 -194: ok 38637 -194: ok 38638 -194: ok 38639 -194: ok 38640 -194: ok 38641 -194: ok 38642 -194: ok 38643 -194: ok 38644 -194: ok 38645 -194: ok 38646 -194: ok 38647 -194: ok 38648 -194: ok 38649 -194: ok 38650 -194: ok 38651 -194: ok 38652 -194: ok 38653 -194: ok 38654 -194: ok 38655 -194: ok 38656 -194: ok 38657 -194: ok 38658 -194: ok 38659 -194: ok 38660 -194: ok 38661 -194: ok 38662 -194: ok 38663 -194: ok 38664 -194: ok 38665 -194: ok 38666 -194: ok 38667 -194: ok 38668 -194: ok 38669 -194: ok 38670 -194: ok 38671 -194: ok 38672 -194: ok 38673 -194: ok 38674 -194: ok 38675 -194: ok 38676 -194: ok 38677 -194: ok 38678 -194: ok 38679 -194: ok 38680 -194: ok 38681 -194: ok 38682 -194: ok 38683 -194: ok 38684 -194: ok 38685 -194: ok 38686 -194: ok 38687 -194: ok 38688 -194: ok 38689 -194: ok 38690 -194: ok 38691 -194: ok 38692 -194: ok 38693 -194: ok 38694 -194: ok 38695 -194: ok 38696 -194: ok 38697 -194: ok 38698 -194: ok 38699 -194: ok 38700 -194: ok 38701 -194: ok 38702 -194: ok 38703 -194: ok 38704 -194: ok 38705 -194: ok 38706 -194: ok 38707 -194: ok 38708 -194: ok 38709 -194: ok 38710 -194: ok 38711 -194: ok 38712 -194: ok 38713 -194: ok 38714 -194: ok 38715 -194: ok 38716 -194: ok 38717 -194: ok 38718 -194: ok 38719 -194: ok 38720 -194: ok 38721 -194: ok 38722 -194: ok 38723 -194: ok 38724 -194: ok 38725 -194: ok 38726 -194: ok 38727 -194: ok 38728 -194: ok 38729 -194: ok 38730 -194: ok 38731 -194: ok 38732 -194: ok 38733 -194: ok 38734 -194: ok 38735 -194: ok 38736 -194: ok 38737 -194: ok 38738 -194: ok 38739 -194: ok 38740 -194: ok 38741 -194: ok 38742 -194: ok 38743 -194: ok 38744 -194: ok 38745 -194: ok 38746 -194: ok 38747 -194: ok 38748 -194: ok 38749 -194: ok 38750 -194: ok 38751 -194: ok 38752 -194: ok 38753 -194: ok 38754 -194: ok 38755 -194: ok 38756 -194: ok 38757 -194: ok 38758 -194: ok 38759 -194: ok 38760 -194: ok 38761 -194: ok 38762 -194: ok 38763 -194: ok 38764 -194: ok 38765 -194: ok 38766 -194: ok 38767 -194: ok 38768 -194: ok 38769 -194: ok 38770 -194: ok 38771 -194: ok 38772 -194: ok 38773 -194: ok 38774 -194: ok 38775 -194: ok 38776 -194: ok 38777 -194: ok 38778 -194: ok 38779 -194: ok 38780 -194: ok 38781 -194: ok 38782 -194: ok 38783 -194: ok 38784 -194: ok 38785 -194: ok 38786 -194: ok 38787 -194: ok 38788 -194: ok 38789 -194: ok 38790 -194: ok 38791 -194: ok 38792 -194: ok 38793 -194: ok 38794 -194: ok 38795 -194: ok 38796 -194: ok 38797 -194: ok 38798 -194: ok 38799 -194: ok 38800 -194: ok 38801 -194: ok 38802 -194: ok 38803 -194: ok 38804 -194: ok 38805 -194: ok 38806 -194: ok 38807 -194: ok 38808 -194: ok 38809 -194: ok 38810 -194: ok 38811 -194: ok 38812 -194: ok 38813 -194: ok 38814 -194: ok 38815 -194: ok 38816 -194: ok 38817 -194: ok 38818 -194: ok 38819 -194: ok 38820 -194: ok 38821 -194: ok 38822 -194: ok 38823 -194: ok 38824 -194: ok 38825 -194: ok 38826 -194: ok 38827 -194: ok 38828 -194: ok 38829 -194: ok 38830 -194: ok 38831 -194: ok 38832 -194: ok 38833 -194: ok 38834 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38901 -194: ok 38902 -194: ok 38903 -194: ok 38904 -194: ok 38905 -194: ok 38906 -194: ok 38907 -194: ok 38908 -194: ok 38909 -194: ok 38910 -194: ok 38911 -194: ok 38912 -194: ok 38913 -194: ok 38914 -194: ok 38915 -194: ok 38916 -194: ok 38917 -194: ok 38918 -194: ok 38919 -194: ok 38920 -194: ok 38921 -194: ok 38922 -194: ok 38923 -194: ok 38924 -194: ok 38925 -194: ok 38926 -194: ok 38927 -194: ok 38928 -194: ok 38929 -194: ok 38930 -194: ok 38931 -194: ok 38932 -194: ok 38933 -194: ok 38934 -194: ok 38935 -194: ok 38936 -194: ok 38937 -194: ok 38938 -194: ok 38939 -194: ok 38940 -194: ok 38941 -194: ok 38942 -194: ok 38943 -194: ok 38944 -194: ok 38945 -194: ok 38946 -194: ok 38947 -194: ok 38948 -194: ok 38949 -194: ok 38950 -194: ok 38951 -194: ok 38952 -194: ok 38953 -194: ok 38954 -194: ok 38955 -194: ok 38956 -194: ok 38957 -194: ok 38958 -194: ok 38959 -194: ok 38960 -194: ok 38961 -194: ok 38962 -194: ok 38963 -194: ok 38964 -194: ok 38965 -194: ok 38966 -194: ok 38967 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39034 -194: ok 39035 -194: ok 39036 -194: ok 39037 -194: ok 39038 -194: ok 39039 -194: ok 39040 -194: ok 39041 -194: ok 39042 -194: ok 39043 -194: ok 39044 -194: ok 39045 -194: ok 39046 -194: ok 39047 -194: ok 39048 -194: ok 39049 -194: ok 39050 -194: ok 39051 -194: ok 39052 -194: ok 39053 -194: ok 39054 -194: ok 39055 -194: ok 39056 -194: ok 39057 -194: ok 39058 -194: ok 39059 -194: ok 39060 -194: ok 39061 -194: ok 39062 -194: ok 39063 -194: ok 39064 -194: ok 39065 -194: ok 39066 -194: ok 39067 -194: ok 39068 -194: ok 39069 -194: ok 39070 -194: ok 39071 -194: ok 39072 -194: ok 39073 -194: ok 39074 -194: ok 39075 -194: ok 39076 -194: ok 39077 -194: ok 39078 -194: ok 39079 -194: ok 39080 -194: ok 39081 -194: ok 39082 -194: ok 39083 -194: ok 39084 -194: ok 39085 -194: ok 39086 -194: ok 39087 -194: ok 39088 -194: ok 39089 -194: ok 39090 -194: ok 39091 -194: ok 39092 -194: ok 39093 -194: ok 39094 -194: ok 39095 -194: ok 39096 -194: ok 39097 -194: ok 39098 -194: ok 39099 -194: ok 39100 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39167 -194: ok 39168 -194: ok 39169 -194: ok 39170 -194: ok 39171 -194: ok 39172 -194: ok 39173 -194: ok 39174 -194: ok 39175 -194: ok 39176 -194: ok 39177 -194: ok 39178 -194: ok 39179 -194: ok 39180 -194: ok 39181 -194: ok 39182 -194: ok 39183 -194: ok 39184 -194: ok 39185 -194: ok 39186 -194: ok 39187 -194: ok 39188 -194: ok 39189 -194: ok 39190 -194: ok 39191 -194: ok 39192 -194: ok 39193 -194: ok 39194 -194: ok 39195 -194: ok 39196 -194: ok 39197 -194: ok 39198 -194: ok 39199 -194: ok 39200 -194: ok 39201 -194: ok 39202 -194: ok 39203 -194: ok 39204 -194: ok 39205 -194: ok 39206 -194: ok 39207 -194: ok 39208 -194: ok 39209 -194: ok 39210 -194: ok 39211 -194: ok 39212 -194: ok 39213 -194: ok 39214 -194: ok 39215 -194: ok 39216 -194: ok 39217 -194: ok 39218 -194: ok 39219 -194: ok 39220 -194: ok 39221 -194: ok 39222 -194: ok 39223 -194: ok 39224 -194: ok 39225 -194: ok 39226 -194: ok 39227 -194: ok 39228 -194: ok 39229 -194: ok 39230 -194: ok 39231 -194: ok 39232 -194: ok 39233 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39300 -194: ok 39301 -194: ok 39302 -194: ok 39303 -194: ok 39304 -194: ok 39305 -194: ok 39306 -194: ok 39307 -194: ok 39308 -194: ok 39309 -194: ok 39310 -194: ok 39311 -194: ok 39312 -194: ok 39313 -194: ok 39314 -194: ok 39315 -194: ok 39316 -194: ok 39317 -194: ok 39318 -194: ok 39319 -194: ok 39320 -194: ok 39321 -194: ok 39322 -194: ok 39323 -194: ok 39324 -194: ok 39325 -194: ok 39326 -194: ok 39327 -194: ok 39328 -194: ok 39329 -194: ok 39330 -194: ok 39331 -194: ok 39332 -194: ok 39333 -194: ok 39334 -194: ok 39335 -194: ok 39336 -194: ok 39337 -194: ok 39338 -194: ok 39339 -194: ok 39340 -194: ok 39341 -194: ok 39342 -194: ok 39343 -194: ok 39344 -194: ok 39345 -194: ok 39346 -194: ok 39347 -194: ok 39348 -194: ok 39349 -194: ok 39350 -194: ok 39351 -194: ok 39352 -194: ok 39353 -194: ok 39354 -194: ok 39355 -194: ok 39356 -194: ok 39357 -194: ok 39358 -194: ok 39359 -194: ok 39360 -194: ok 39361 -194: ok 39362 -194: ok 39363 -194: ok 39364 -194: ok 39365 -194: ok 39366 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41295 -194: ok 41296 -194: ok 41297 -194: ok 41298 -194: ok 41299 -194: ok 41300 -194: ok 41301 -194: ok 41302 -194: ok 41303 -194: ok 41304 -194: ok 41305 -194: ok 41306 -194: ok 41307 -194: ok 41308 -194: ok 41309 -194: ok 41310 -194: ok 41311 -194: ok 41312 -194: ok 41313 -194: ok 41314 -194: ok 41315 -194: ok 41316 -194: ok 41317 -194: ok 41318 -194: ok 41319 -194: ok 41320 -194: ok 41321 -194: ok 41322 -194: ok 41323 -194: ok 41324 -194: ok 41325 -194: ok 41326 -194: ok 41327 -194: ok 41328 -194: ok 41329 -194: ok 41330 -194: ok 41331 -194: ok 41332 -194: ok 41333 -194: ok 41334 -194: ok 41335 -194: ok 41336 -194: ok 41337 -194: ok 41338 -194: ok 41339 -194: ok 41340 -194: ok 41341 -194: ok 41342 -194: ok 41343 -194: ok 41344 -194: ok 41345 -194: ok 41346 -194: ok 41347 -194: ok 41348 -194: ok 41349 -194: ok 41350 -194: ok 41351 -194: ok 41352 -194: ok 41353 -194: ok 41354 -194: ok 41355 -194: ok 41356 -194: ok 41357 -194: ok 41358 -194: ok 41359 -194: ok 41360 -194: ok 41361 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42093 -194: ok 42094 -194: ok 42095 -194: ok 42096 -194: ok 42097 -194: ok 42098 -194: ok 42099 -194: ok 42100 -194: ok 42101 -194: ok 42102 -194: ok 42103 -194: ok 42104 -194: ok 42105 -194: ok 42106 -194: ok 42107 -194: ok 42108 -194: ok 42109 -194: ok 42110 -194: ok 42111 -194: ok 42112 -194: ok 42113 -194: ok 42114 -194: ok 42115 -194: ok 42116 -194: ok 42117 -194: ok 42118 -194: ok 42119 -194: ok 42120 -194: ok 42121 -194: ok 42122 -194: ok 42123 -194: ok 42124 -194: ok 42125 -194: ok 42126 -194: ok 42127 -194: ok 42128 -194: ok 42129 -194: ok 42130 -194: ok 42131 -194: ok 42132 -194: ok 42133 -194: ok 42134 -194: ok 42135 -194: ok 42136 -194: ok 42137 -194: ok 42138 -194: ok 42139 -194: ok 42140 -194: ok 42141 -194: ok 42142 -194: ok 42143 -194: ok 42144 -194: ok 42145 -194: ok 42146 -194: ok 42147 -194: ok 42148 -194: ok 42149 -194: ok 42150 -194: ok 42151 -194: ok 42152 -194: ok 42153 -194: ok 42154 -194: ok 42155 -194: ok 42156 -194: ok 42157 -194: ok 42158 -194: ok 42159 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-194: ok 44820 -194: ok 44821 -194: ok 44822 -194: ok 44823 -194: ok 44824 -194: ok 44825 -194: ok 44826 -194: ok 44827 -194: ok 44828 -194: ok 44829 -194: ok 44830 -194: ok 44831 -194: ok 44832 -194: ok 44833 -194: ok 44834 -194: ok 44835 -194: ok 44836 -194: ok 44837 -194: ok 44838 -194: ok 44839 -194: ok 44840 -194: ok 44841 -194: ok 44842 -194: ok 44843 -194: ok 44844 -194: ok 44845 -194: ok 44846 -194: ok 44847 -194: ok 44848 -194: ok 44849 -194: ok 44850 -194: ok 44851 -194: ok 44852 -194: ok 44853 -194: ok 44854 -194: ok 44855 -194: ok 44856 -194: ok 44857 -194: ok 44858 -194: ok 44859 -194: ok 44860 -194: ok 44861 -194: ok 44862 -194: ok 44863 -194: ok 44864 -194: ok 44865 -194: ok 44866 -194: ok 44867 -194: ok 44868 -194: ok 44869 -194: ok 44870 -194: ok 44871 -194: ok 44872 -194: ok 44873 -194: ok 44874 -194: ok 44875 -194: ok 44876 -194: ok 44877 -194: ok 44878 -194: ok 44879 -194: ok 44880 -194: ok 44881 -194: ok 44882 -194: ok 44883 -194: ok 44884 -194: ok 44885 -194: ok 44886 -194: ok 44887 -194: ok 44888 -194: ok 44889 -194: ok 44890 -194: ok 44891 -194: ok 44892 -194: ok 44893 -194: ok 44894 -194: ok 44895 -194: ok 44896 -194: ok 44897 -194: ok 44898 -194: ok 44899 -194: ok 44900 -194: ok 44901 -194: ok 44902 -194: ok 44903 -194: ok 44904 -194: ok 44905 -194: ok 44906 -194: ok 44907 -194: ok 44908 -194: ok 44909 -194: ok 44910 -194: ok 44911 -194: ok 44912 -194: ok 44913 -194: ok 44914 -194: ok 44915 -194: ok 44916 -194: ok 44917 -194: ok 44918 -194: ok 44919 -194: ok 44920 -194: ok 44921 -194: ok 44922 -194: ok 44923 -194: ok 44924 -194: ok 44925 -194: ok 44926 -194: ok 44927 -194: ok 44928 -194: ok 44929 -194: ok 44930 -194: ok 44931 -194: ok 44932 -194: ok 44933 -194: ok 44934 -194: ok 44935 -194: ok 44936 -194: ok 44937 -194: ok 44938 -194: ok 44939 -194: ok 44940 -194: ok 44941 -194: ok 44942 -194: ok 44943 -194: ok 44944 -194: ok 44945 -194: ok 44946 -194: ok 44947 -194: ok 44948 -194: ok 44949 -194: ok 44950 -194: ok 44951 -194: ok 44952 -194: ok 44953 -194: ok 44954 -194: ok 44955 -194: ok 44956 -194: ok 44957 -194: ok 44958 -194: ok 44959 -194: ok 44960 -194: ok 44961 -194: ok 44962 -194: ok 44963 -194: ok 44964 -194: ok 44965 -194: ok 44966 -194: ok 44967 -194: ok 44968 -194: ok 44969 -194: ok 44970 -194: ok 44971 -194: ok 44972 -194: ok 44973 -194: ok 44974 -194: ok 44975 -194: ok 44976 -194: ok 44977 -194: ok 44978 -194: ok 44979 -194: ok 44980 -194: ok 44981 -194: ok 44982 -194: ok 44983 -194: ok 44984 -194: ok 44985 -194: ok 44986 -194: ok 44987 -194: ok 44988 -194: ok 44989 -194: ok 44990 -194: ok 44991 -194: ok 44992 -194: ok 44993 -194: ok 44994 -194: ok 44995 -194: ok 44996 -194: ok 44997 -194: ok 44998 -194: ok 44999 -194: ok 45000 -194: ok 45001 -194: ok 45002 -194: ok 45003 -194: ok 45004 -194: ok 45005 -194: ok 45006 -194: ok 45007 -194: ok 45008 -194: ok 45009 -194: ok 45010 -194: ok 45011 -194: ok 45012 -194: ok 45013 -194: ok 45014 -194: ok 45015 -194: ok 45016 -194: ok 45017 -194: ok 45018 -194: ok 45019 -194: ok 45020 -194: ok 45021 -194: ok 45022 -194: ok 45023 -194: ok 45024 -194: ok 45025 -194: ok 45026 -194: ok 45027 -194: ok 45028 -194: ok 45029 -194: ok 45030 -194: ok 45031 -194: ok 45032 -194: ok 45033 -194: ok 45034 -194: ok 45035 -194: ok 45036 -194: ok 45037 -194: ok 45038 -194: ok 45039 -194: ok 45040 -194: ok 45041 -194: ok 45042 -194: ok 45043 -194: ok 45044 -194: ok 45045 -194: ok 45046 -194: ok 45047 -194: ok 45048 -194: ok 45049 -194: ok 45050 -194: ok 45051 -194: ok 45052 -194: ok 45053 -194: ok 45054 -194: ok 45055 -194: ok 45056 -194: ok 45057 -194: ok 45058 -194: ok 45059 -194: ok 45060 -194: ok 45061 -194: ok 45062 -194: ok 45063 -194: ok 45064 -194: ok 45065 -194: ok 45066 -194: ok 45067 -194: ok 45068 -194: ok 45069 -194: ok 45070 -194: ok 45071 -194: ok 45072 -194: ok 45073 -194: ok 45074 -194: ok 45075 -194: ok 45076 -194: ok 45077 -194: ok 45078 -194: ok 45079 -194: ok 45080 -194: ok 45081 -194: ok 45082 -194: ok 45083 -194: ok 45084 -194: ok 45085 -194: ok 45086 -194: ok 45087 -194: ok 45088 -194: ok 45089 -194: ok 45090 -194: ok 45091 -194: ok 45092 -194: ok 45093 -194: ok 45094 -194: ok 45095 -194: ok 45096 -194: ok 45097 -194: ok 45098 -194: ok 45099 -194: ok 45100 -194: ok 45101 -194: ok 45102 -194: ok 45103 -194: ok 45104 -194: ok 45105 -194: ok 45106 -194: ok 45107 -194: ok 45108 -194: ok 45109 -194: ok 45110 -194: ok 45111 -194: ok 45112 -194: ok 45113 -194: ok 45114 -194: ok 45115 -194: ok 45116 -194: ok 45117 -194: ok 45118 -194: ok 45119 -194: ok 45120 -194: ok 45121 -194: ok 45122 -194: ok 45123 -194: ok 45124 -194: ok 45125 -194: ok 45126 -194: ok 45127 -194: ok 45128 -194: ok 45129 -194: ok 45130 -194: ok 45131 -194: ok 45132 -194: ok 45133 -194: ok 45134 -194: ok 45135 -194: ok 45136 -194: ok 45137 -194: ok 45138 -194: ok 45139 -194: ok 45140 -194: ok 45141 -194: ok 45142 -194: ok 45143 -194: ok 45144 -194: ok 45145 -194: ok 45146 -194: ok 45147 -194: ok 45148 -194: ok 45149 -194: ok 45150 -194: ok 45151 -194: ok 45152 -194: ok 45153 -194: ok 45154 -194: ok 45155 -194: ok 45156 -194: ok 45157 -194: ok 45158 -194: ok 45159 -194: ok 45160 -194: ok 45161 -194: ok 45162 -194: ok 45163 -194: ok 45164 -194: ok 45165 -194: ok 45166 -194: ok 45167 -194: ok 45168 -194: ok 45169 -194: ok 45170 -194: ok 45171 -194: ok 45172 -194: ok 45173 -194: ok 45174 -194: ok 45175 -194: ok 45176 -194: ok 45177 -194: ok 45178 -194: ok 45179 -194: ok 45180 -194: ok 45181 -194: ok 45182 -194: ok 45183 -194: ok 45184 -194: ok 45185 -194: ok 45186 -194: ok 45187 -194: ok 45188 -194: ok 45189 -194: ok 45190 -194: ok 45191 -194: ok 45192 -194: ok 45193 -194: ok 45194 -194: ok 45195 -194: ok 45196 -194: ok 45197 -194: ok 45198 -194: ok 45199 -194: ok 45200 -194: ok 45201 -194: ok 45202 -194: ok 45203 -194: ok 45204 -194: ok 45205 -194: ok 45206 -194: ok 45207 -194: ok 45208 -194: ok 45209 -194: ok 45210 -194: ok 45211 -194: ok 45212 -194: ok 45213 -194: ok 45214 -194: ok 45215 -194: ok 45216 -194: ok 45217 -194: ok 45218 -194: ok 45219 -194: ok 45220 -194: ok 45221 -194: ok 45222 -194: ok 45223 -194: ok 45224 -194: ok 45225 -194: ok 45226 -194: ok 45227 -194: ok 45228 -194: ok 45229 -194: ok 45230 -194: ok 45231 -194: ok 45232 -194: ok 45233 -194: ok 45234 -194: ok 45235 -194: ok 45236 -194: ok 45237 -194: ok 45238 -194: ok 45239 -194: ok 45240 -194: ok 45241 -194: ok 45242 -194: ok 45243 -194: ok 45244 -194: ok 45245 -194: ok 45246 -194: ok 45247 -194: ok 45248 -194: ok 45249 -194: ok 45250 -194: ok 45251 -194: ok 45252 -194: ok 45253 -194: ok 45254 -194: ok 45255 -194: ok 45256 -194: ok 45257 -194: ok 45258 -194: ok 45259 -194: ok 45260 -194: ok 45261 -194: ok 45262 -194: ok 45263 -194: ok 45264 -194: ok 45265 -194: ok 45266 -194: ok 45267 -194: ok 45268 -194: ok 45269 -194: ok 45270 -194: ok 45271 -194: ok 45272 -194: ok 45273 -194: ok 45274 -194: ok 45275 -194: ok 45276 -194: ok 45277 -194: ok 45278 -194: ok 45279 -194: ok 45280 -194: ok 45281 -194: ok 45282 -194: ok 45283 -194: ok 45284 -194: ok 45285 -194: ok 45286 -194: ok 45287 -194: ok 45288 -194: ok 45289 -194: ok 45290 -194: ok 45291 -194: ok 45292 -194: ok 45293 -194: ok 45294 -194: ok 45295 -194: ok 45296 -194: ok 45297 -194: ok 45298 -194: ok 45299 -194: ok 45300 -194: ok 45301 -194: ok 45302 -194: ok 45303 -194: ok 45304 -194: ok 45305 -194: ok 45306 -194: ok 45307 -194: ok 45308 -194: ok 45309 -194: ok 45310 -194: ok 45311 -194: ok 45312 -194: ok 45313 -194: ok 45314 -194: ok 45315 -194: ok 45316 -194: ok 45317 -194: ok 45318 -194: ok 45319 -194: ok 45320 -194: ok 45321 -194: ok 45322 -194: ok 45323 -194: ok 45324 -194: ok 45325 -194: ok 45326 -194: ok 45327 -194: ok 45328 -194: ok 45329 -194: ok 45330 -194: ok 45331 -194: ok 45332 -194: ok 45333 -194: ok 45334 -194: ok 45335 -194: ok 45336 -194: ok 45337 -194: ok 45338 -194: ok 45339 -194: ok 45340 -194: ok 45341 -194: ok 45342 -194: ok 45343 -194: ok 45344 -194: ok 45345 -194: ok 45346 -194: ok 45347 -194: ok 45348 -194: ok 45349 -194: ok 45350 -194: ok 45351 -194: ok 45352 -194: ok 45353 -194: ok 45354 -194: ok 45355 -194: ok 45356 -194: ok 45357 -194: ok 45358 -194: ok 45359 -194: ok 45360 -194: ok 45361 -194: ok 45362 -194: ok 45363 -194: ok 45364 -194: ok 45365 -194: ok 45366 -194: ok 45367 -194: ok 45368 -194: ok 45369 -194: ok 45370 -194: ok 45371 -194: ok 45372 -194: ok 45373 -194: ok 45374 -194: ok 45375 -194: ok 45376 -194: ok 45377 -194: ok 45378 -194: ok 45379 -194: ok 45380 -194: ok 45381 -194: ok 45382 -194: ok 45383 -194: ok 45384 -194: ok 45385 -194: ok 45386 -194: ok 45387 -194: ok 45388 -194: ok 45389 -194: ok 45390 -194: ok 45391 -194: ok 45392 -194: ok 45393 -194: ok 45394 -194: ok 45395 -194: ok 45396 -194: ok 45397 -194: ok 45398 -194: ok 45399 -194: ok 45400 -194: ok 45401 -194: ok 45402 -194: ok 45403 -194: ok 45404 -194: ok 45405 -194: ok 45406 -194: ok 45407 -194: ok 45408 -194: ok 45409 -194: ok 45410 -194: ok 45411 -194: ok 45412 -194: ok 45413 -194: ok 45414 -194: ok 45415 -194: ok 45416 -194: ok 45417 -194: ok 45418 -194: ok 45419 -194: ok 45420 -194: ok 45421 -194: ok 45422 -194: ok 45423 -194: ok 45424 -194: ok 45425 -194: ok 45426 -194: ok 45427 -194: ok 45428 -194: ok 45429 -194: ok 45430 -194: ok 45431 -194: ok 45432 -194: ok 45433 -194: ok 45434 -194: ok 45435 -194: ok 45436 -194: ok 45437 -194: ok 45438 -194: ok 45439 -194: ok 45440 -194: ok 45441 -194: ok 45442 -194: ok 45443 -194: ok 45444 -194: ok 45445 -194: ok 45446 -194: ok 45447 -194: ok 45448 -194: ok 45449 -194: ok 45450 -194: ok 45451 -194: ok 45452 -194: ok 45453 -194: ok 45454 -194: ok 45455 -194: ok 45456 -194: ok 45457 -194: ok 45458 -194: ok 45459 -194: ok 45460 -194: ok 45461 -194: ok 45462 -194: ok 45463 -194: ok 45464 -194: ok 45465 -194: ok 45466 -194: ok 45467 -194: ok 45468 -194: ok 45469 -194: ok 45470 -194: ok 45471 -194: ok 45472 -194: ok 45473 -194: ok 45474 -194: ok 45475 -194: ok 45476 -194: ok 45477 -194: ok 45478 -194: ok 45479 -194: ok 45480 -194: ok 45481 -194: ok 45482 -194: ok 45483 -194: ok 45484 -194: ok 45485 -194: ok 45486 -194: ok 45487 -194: ok 45488 -194: ok 45489 -194: ok 45490 -194: ok 45491 -194: ok 45492 -194: ok 45493 -194: ok 45494 -194: ok 45495 -194: ok 45496 -194: ok 45497 -194: ok 45498 -194: ok 45499 -194: ok 45500 -194: ok 45501 -194: ok 45502 -194: ok 45503 -194: ok 45504 -194: ok 45505 -194: ok 45506 -194: ok 45507 -194: ok 45508 -194: ok 45509 -194: ok 45510 -194: ok 45511 -194: ok 45512 -194: ok 45513 -194: ok 45514 -194: ok 45515 -194: ok 45516 -194: ok 45517 -194: ok 45518 -194: ok 45519 -194: ok 45520 -194: ok 45521 -194: ok 45522 -194: ok 45523 -194: ok 45524 -194: ok 45525 -194: ok 45526 -194: ok 45527 -194: ok 45528 -194: ok 45529 -194: ok 45530 -194: ok 45531 -194: ok 45532 -194: ok 45533 -194: ok 45534 -194: ok 45535 -194: ok 45536 -194: ok 45537 -194: ok 45538 -194: ok 45539 -194: ok 45540 -194: ok 45541 -194: ok 45542 -194: ok 45543 -194: ok 45544 -194: ok 45545 -194: ok 45546 -194: ok 45547 -194: ok 45548 -194: ok 45549 -194: ok 45550 -194: ok 45551 -194: ok 45552 -194: ok 45553 -194: ok 45554 -194: ok 45555 -194: ok 45556 -194: ok 45557 -194: ok 45558 -194: ok 45559 -194: ok 45560 -194: ok 45561 -194: ok 45562 -194: ok 45563 -194: ok 45564 -194: ok 45565 -194: ok 45566 -194: ok 45567 -194: ok 45568 -194: ok 45569 -194: ok 45570 -194: ok 45571 -194: ok 45572 -194: ok 45573 -194: ok 45574 -194: ok 45575 -194: ok 45576 -194: ok 45577 -194: ok 45578 -194: ok 45579 -194: ok 45580 -194: ok 45581 -194: ok 45582 -194: ok 45583 -194: ok 45584 -194: ok 45585 -194: ok 45586 -194: ok 45587 -194: ok 45588 -194: ok 45589 -194: ok 45590 -194: ok 45591 -194: ok 45592 -194: ok 45593 -194: ok 45594 -194: ok 45595 -194: ok 45596 -194: ok 45597 -194: ok 45598 -194: ok 45599 -194: ok 45600 -194: ok 45601 -194: ok 45602 -194: ok 45603 -194: ok 45604 -194: ok 45605 -194: ok 45606 -194: ok 45607 -194: ok 45608 -194: ok 45609 -194: ok 45610 -194: ok 45611 -194: ok 45612 -194: ok 45613 -194: ok 45614 -194: ok 45615 -194: ok 45616 -194: ok 45617 -194: ok 45618 -194: ok 45619 -194: ok 45620 -194: ok 45621 -194: ok 45622 -194: ok 45623 -194: ok 45624 -194: ok 45625 -194: ok 45626 -194: ok 45627 -194: ok 45628 -194: ok 45629 -194: ok 45630 -194: ok 45631 -194: ok 45632 -194: ok 45633 -194: ok 45634 -194: ok 45635 -194: ok 45636 -194: ok 45637 -194: ok 45638 -194: ok 45639 -194: ok 45640 -194: ok 45641 -194: ok 45642 -194: ok 45643 -194: ok 45644 -194: ok 45645 -194: ok 45646 -194: ok 45647 -194: ok 45648 -194: ok 45649 -194: ok 45650 -194: ok 45651 -194: ok 45652 -194: ok 45653 -194: ok 45654 -194: ok 45655 -194: ok 45656 -194: ok 45657 -194: ok 45658 -194: ok 45659 -194: ok 45660 -194: ok 45661 -194: ok 45662 -194: ok 45663 -194: ok 45664 -194: ok 45665 -194: ok 45666 -194: ok 45667 -194: ok 45668 -194: ok 45669 -194: ok 45670 -194: ok 45671 -194: ok 45672 -194: ok 45673 -194: ok 45674 -194: ok 45675 -194: ok 45676 -194: ok 45677 -194: ok 45678 -194: ok 45679 -194: ok 45680 -194: ok 45681 -194: ok 45682 -194: ok 45683 -194: ok 45684 -194: ok 45685 -194: ok 45686 -194: ok 45687 -194: ok 45688 -194: ok 45689 -194: ok 45690 -194: ok 45691 -194: ok 45692 -194: ok 45693 -194: ok 45694 -194: ok 45695 -194: ok 45696 -194: ok 45697 -194: ok 45698 -194: ok 45699 -194: ok 45700 -194: ok 45701 -194: ok 45702 -194: ok 45703 -194: ok 45704 -194: ok 45705 -194: ok 45706 -194: ok 45707 -194: ok 45708 -194: ok 45709 -194: ok 45710 -194: ok 45711 -194: ok 45712 -194: ok 45713 -194: ok 45714 -194: ok 45715 -194: ok 45716 -194: ok 45717 -194: ok 45718 -194: ok 45719 -194: ok 45720 -194: ok 45721 -194: ok 45722 -194: ok 45723 -194: ok 45724 -194: ok 45725 -194: ok 45726 -194: ok 45727 -194: ok 45728 -194: ok 45729 -194: ok 45730 -194: ok 45731 -194: ok 45732 -194: ok 45733 -194: ok 45734 -194: ok 45735 -194: ok 45736 -194: ok 45737 -194: ok 45738 -194: ok 45739 -194: ok 45740 -194: ok 45741 -194: ok 45742 -194: ok 45743 -194: ok 45744 -194: ok 45745 -194: ok 45746 -194: ok 45747 -194: ok 45748 -194: ok 45749 -194: ok 45750 -194: ok 45751 -194: ok 45752 -194: ok 45753 -194: ok 45754 -194: ok 45755 -194: ok 45756 -194: ok 45757 -194: ok 45758 -194: ok 45759 -194: ok 45760 -194: ok 45761 -194: ok 45762 -194: ok 45763 -194: ok 45764 -194: ok 45765 -194: ok 45766 -194: ok 45767 -194: ok 45768 -194: ok 45769 -194: ok 45770 -194: ok 45771 -194: ok 45772 -194: ok 45773 -194: ok 45774 -194: ok 45775 -194: ok 45776 -194: ok 45777 -194: ok 45778 -194: ok 45779 -194: ok 45780 -194: ok 45781 -194: ok 45782 -194: ok 45783 -194: ok 45784 -194: ok 45785 -194: ok 45786 -194: ok 45787 -194: ok 45788 -194: ok 45789 -194: ok 45790 -194: ok 45791 -194: ok 45792 -194: ok 45793 -194: ok 45794 -194: ok 45795 -194: ok 45796 -194: ok 45797 -194: ok 45798 -194: ok 45799 -194: ok 45800 -194: ok 45801 -194: ok 45802 -194: ok 45803 -194: ok 45804 -194: ok 45805 -194: ok 45806 -194: ok 45807 -194: ok 45808 -194: ok 45809 -194: ok 45810 -194: ok 45811 -194: ok 45812 -194: ok 45813 -194: ok 45814 -194: ok 45815 -194: ok 45816 -194: ok 45817 -194: ok 45818 -194: ok 45819 -194: ok 45820 -194: ok 45821 -194: ok 45822 -194: ok 45823 -194: ok 45824 -194: ok 45825 -194: ok 45826 -194: ok 45827 -194: ok 45828 -194: ok 45829 -194: ok 45830 -194: ok 45831 -194: ok 45832 -194: ok 45833 -194: ok 45834 -194: ok 45835 -194: ok 45836 -194: ok 45837 -194: ok 45838 -194: ok 45839 -194: ok 45840 -194: ok 45841 -194: ok 45842 -194: ok 45843 -194: ok 45844 -194: ok 45845 -194: ok 45846 -194: ok 45847 -194: ok 45848 -194: ok 45849 -194: ok 45850 -194: ok 45851 -194: ok 45852 -194: ok 45853 -194: ok 45854 -194: ok 45855 -194: ok 45856 -194: ok 45857 -194: ok 45858 -194: ok 45859 -194: ok 45860 -194: ok 45861 -194: ok 45862 -194: ok 45863 -194: ok 45864 -194: ok 45865 -194: ok 45866 -194: ok 45867 -194: ok 45868 -194: ok 45869 -194: ok 45870 -194: ok 45871 -194: ok 45872 -194: ok 45873 -194: ok 45874 -194: ok 45875 -194: ok 45876 -194: ok 45877 -194: ok 45878 -194: ok 45879 -194: ok 45880 -194: ok 45881 -194: ok 45882 -194: ok 45883 -194: ok 45884 -194: ok 45885 -194: ok 45886 -194: ok 45887 -194: ok 45888 -194: ok 45889 -194: ok 45890 -194: ok 45891 -194: ok 45892 -194: ok 45893 -194: ok 45894 -194: ok 45895 -194: ok 45896 -194: ok 45897 -194: ok 45898 -194: ok 45899 -194: ok 45900 -194: ok 45901 -194: ok 45902 -194: ok 45903 -194: ok 45904 -194: ok 45905 -194: ok 45906 -194: ok 45907 -194: ok 45908 -194: ok 45909 -194: ok 45910 -194: ok 45911 -194: ok 45912 -194: ok 45913 -194: ok 45914 -194: ok 45915 -194: ok 45916 -194: ok 45917 -194: ok 45918 -194: ok 45919 -194: ok 45920 -194: ok 45921 -194: ok 45922 -194: ok 45923 -194: ok 45924 -194: ok 45925 -194: ok 45926 -194: ok 45927 -194: ok 45928 -194: ok 45929 -194: ok 45930 -194: ok 45931 -194: ok 45932 -194: ok 45933 -194: ok 45934 -194: ok 45935 -194: ok 45936 -194: ok 45937 -194: ok 45938 -194: ok 45939 -194: ok 45940 -194: ok 45941 -194: ok 45942 -194: ok 45943 -194: ok 45944 -194: ok 45945 -194: ok 45946 -194: ok 45947 -194: ok 45948 -194: ok 45949 -194: ok 45950 -194: ok 45951 -194: ok 45952 -194: ok 45953 -194: ok 45954 -194: ok 45955 -194: ok 45956 -194: ok 45957 -194: ok 45958 -194: ok 45959 -194: ok 45960 -194: ok 45961 -194: ok 45962 -194: ok 45963 -194: ok 45964 -194: ok 45965 -194: ok 45966 -194: ok 45967 -194: ok 45968 -194: ok 45969 -194: ok 45970 -194: ok 45971 -194: ok 45972 -194: ok 45973 -194: ok 45974 -194: ok 45975 -194: ok 45976 -194: ok 45977 -194: ok 45978 -194: ok 45979 -194: ok 45980 -194: ok 45981 -194: ok 45982 -194: ok 45983 -194: ok 45984 -194: ok 45985 -194: ok 45986 -194: ok 45987 -194: ok 45988 -194: ok 45989 -194: ok 45990 -194: ok 45991 -194: ok 45992 -194: ok 45993 -194: ok 45994 -194: ok 45995 -194: ok 45996 -194: ok 45997 -194: ok 45998 -194: ok 45999 -194: ok 46000 -194: # math: passed testBasics_matrix3x3 -194: 1..46000 -194: # math: all tests are successful -185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) -185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) -185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) -185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) -185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) -185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) -185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) -185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) -185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) -185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) -185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) -185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) -185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) -185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) -185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) -185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) -185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) -185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) -185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) -185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) -185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) -185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) -185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) -185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) -185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) -185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) -185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) -185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) -185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) -185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) -185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) -185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) -185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) -185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) -185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) -185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) -185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) -185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) -185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) -185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) -185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) -185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) -185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) -185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) -185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) -185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) -185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) -185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) -185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) -185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) -185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) -185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) -185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) -185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) -185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) -185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) -185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) -185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) -185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) -185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) -185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) -185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) -185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) -185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) -185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) -185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) -185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) -185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) -185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) -185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) -185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) -185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) -185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) -185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) -185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) -185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) -185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 14 # gradients -185: ok 15 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) -185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) -185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) -185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) -185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) -185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) -185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) -185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) -185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) -185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) -185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) -185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) -185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) -185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) -185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) -185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) -185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) -185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) -185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) -185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) -185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) -185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) -185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) -185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) -185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) -185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) -185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) -185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) -185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) -185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) -185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) -185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) -185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) -185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) -185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) -185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) -185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) -185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) -185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) -185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) -185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) -185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) -185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) -185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) -185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) -185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) -185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) -185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) -185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) -185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) -185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) -185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) -185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) -185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) -185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) -185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) -185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) -185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) -185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) -185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) -185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) -185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) -185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) -185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) -185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) -185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) -185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) -185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) -185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) -185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) -185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) -185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) -185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) -185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) -185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) -185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) -185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) -185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) -185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) -185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) -185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) -185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) -185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) -185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) -185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) -185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) -185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) -185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) -185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) -185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) -185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) -185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) -185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) -185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) -185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) -185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) -185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) -185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) -185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) -185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) -185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) -173: ok 445 # number of heavy atoms match -173: ok 446 # number of heavy atoms match -173: ok 447 # number of heavy atoms match -173: ok 448 # number of heavy atoms match -173: ok 449 # number of heavy atoms match -173: ok 450 # number of heavy atoms match -173: ok 451 # number of heavy atoms match -173: ok 452 # number of heavy atoms match -173: ok 453 # number of heavy atoms match -173: ok 454 # number of heavy atoms match -173: ok 455 # number of heavy atoms match -173: ok 456 # number of heavy atoms match -173: ok 457 # number of heavy atoms match -173: ok 458 # number of heavy atoms match -173: ok 459 # number of heavy atoms match -173: ok 460 # number of heavy atoms match -173: ok 461 # number of heavy atoms match -173: ok 462 # number of heavy atoms match -173: ok 463 # number of heavy atoms match -173: ok 464 # number of heavy atoms match -173: ok 465 # number of heavy atoms match -173: ok 466 # number of heavy atoms match -173: ok 467 # number of heavy atoms match -173: ok 468 # number of heavy atoms match -173: ok 469 # number of heavy atoms match -173: ok 470 # number of heavy atoms match -173: ok 471 # number of heavy atoms match -173: ok 472 # number of heavy atoms match -173: ok 473 # number of heavy atoms match -173: ok 474 # number of heavy atoms match -173: ok 475 # number of heavy atoms match -173: ok 476 # number of heavy atoms match -173: ok 477 # number of heavy atoms match -173: ok 478 # number of heavy atoms match -173: ok 479 # number of heavy atoms match -173: ok 480 # number of heavy atoms match -173: ok 481 # number of heavy atoms match -173: ok 482 # number of heavy atoms match -173: ok 483 # number of heavy atoms match -173: ok 484 # number of heavy atoms match -173: ok 485 # number of heavy atoms match -173: ok 486 # number of heavy atoms match -173: ok 487 # number of heavy atoms match -173: ok 488 # number of heavy atoms match -173: ok 489 # number of heavy atoms match -173: ok 490 # number of heavy atoms match -173: ok 491 # number of heavy atoms match -173: ok 492 # number of heavy atoms match -173: ok 493 # number of heavy atoms match -173: ok 494 # number of heavy atoms match -173: ok 495 # number of heavy atoms match -173: ok 496 # number of heavy atoms match -173: ok 497 # number of heavy atoms match -173: ok 498 # number of heavy atoms match -173: ok 499 # number of heavy atoms match -173: ok 500 # number of heavy atoms match -173: ok 501 # number of heavy atoms match -173: ok 502 # number of heavy atoms match -173: ok 503 # number of heavy atoms match -173: ok 504 # number of heavy atoms match -173: ok 505 # number of heavy atoms match -173: ok 506 # number of heavy atoms match -173: ok 507 # number of heavy atoms match -173: ok 508 # number of heavy atoms match -173: ok 509 # number of heavy atoms match -173: ok 510 # number of heavy atoms match -173: ok 511 # number of heavy atoms match -173: ok 512 # number of heavy atoms match -173: ok 513 # number of heavy atoms match -173: ok 514 # number of heavy atoms match -173: ok 515 # number of heavy atoms match -173: ok 516 # number of heavy atoms match -173: ok 517 # number of heavy atoms match -173: ok 518 # number of heavy atoms match -173: ok 519 # number of heavy atoms match -173: ok 520 # number of heavy atoms match -173: ok 521 # number of heavy atoms match -173: ok 522 # number of heavy atoms match -173: ok 523 # number of heavy atoms match -173: ok 524 # number of heavy atoms match -173: ok 525 # number of heavy atoms match -173: ok 526 # number of heavy atoms match -173: ok 527 # number of heavy atoms match -173: ok 528 # number of heavy atoms match -173: ok 529 # number of heavy atoms match -173: ok 530 # number of heavy atoms match -173: ok 531 # number of heavy atoms match -173: ok 532 # number of heavy atoms match -173: ok 533 # number of heavy atoms match -173: ok 534 # number of heavy atoms match -173: ok 535 # number of heavy atoms match -173: ok 536 # number of heavy atoms match -173: ok 537 # number of heavy atoms match -173: ok 538 # number of heavy atoms match -173: ok 539 # number of heavy atoms match -173: ok 540 # number of heavy atoms match -173: ok 541 # number of heavy atoms match -173: ok 542 # number of heavy atoms match -173: ok 543 # number of heavy atoms match -173: ok 544 # number of heavy atoms match -173: ok 545 # number of heavy atoms match -173: ok 546 # number of heavy atoms match -173: ok 547 # number of heavy atoms match -173: ok 548 # number of heavy atoms match -173: ok 549 # number of heavy atoms match -173: ok 550 # number of heavy atoms match -173: ok 551 # number of heavy atoms match -173: ok 552 # number of heavy atoms match -173: ok 553 # number of heavy atoms match -173: ok 554 # number of heavy atoms match -173: ok 555 # number of heavy atoms match -173: ok 556 # number of heavy atoms match -173: ok 557 # number of heavy atoms match -173: ok 558 # number of heavy atoms match -173: ok 559 # number of heavy atoms match -173: ok 560 # number of heavy atoms match -173: ok 561 # number of heavy atoms match -173: ok 562 # number of heavy atoms match -173: ok 563 # number of heavy atoms match -173: ok 564 # number of heavy atoms match -173: ok 565 # number of heavy atoms match -173: ok 566 # number of heavy atoms match -173: ok 567 # number of heavy atoms match -173: ok 568 # number of heavy atoms match -173: ok 569 # number of heavy atoms match -173: ok 570 # number of heavy atoms match -173: ok 571 # number of heavy atoms match -173: ok 572 # number of heavy atoms match -173: ok 573 # number of heavy atoms match -173: ok 574 # number of heavy atoms match -173: ok 575 # number of heavy atoms match -173: ok 576 # number of heavy atoms match -173: ok 577 # number of heavy atoms match -173: ok 578 # number of heavy atoms match -173: ok 579 # number of heavy atoms match -173: ok 580 # number of heavy atoms match -173: ok 581 # number of heavy atoms match -173: ok 582 # number of heavy atoms match -173: ok 583 # number of heavy atoms match -173: ok 584 # number of heavy atoms match -173: ok 585 # number of heavy atoms match -173: ok 586 # number of heavy atoms match -173: ok 587 # number of heavy atoms match -173: ok 588 # number of heavy atoms match -173: ok 589 # number of heavy atoms match -173: ok 590 # number of heavy atoms match -173: ok 591 # number of heavy atoms match -173: ok 592 # number of heavy atoms match -173: ok 593 # number of heavy atoms match -173: ok 594 # number of heavy atoms match -173: ok 595 # number of heavy atoms match -173: ok 596 # number of heavy atoms match -173: ok 597 # number of heavy atoms match -173: ok 598 # number of heavy atoms match -173: ok 599 # number of heavy atoms match -173: ok 600 # number of heavy atoms match -173: ok 601 # number of heavy atoms match -173: ok 602 # number of heavy atoms match -173: ok 603 # number of heavy atoms match -173: ok 604 # number of heavy atoms match -173: ok 605 # number of heavy atoms match -173: ok 606 # number of heavy atoms match -173: ok 607 # number of heavy atoms match -173: ok 608 # number of heavy atoms match -173: ok 609 # number of heavy atoms match -173: ok 610 # number of heavy atoms match -173: ok 611 # number of heavy atoms match -173: ok 612 # number of heavy atoms match -173: ok 613 # number of heavy atoms match -173: ok 614 # number of heavy atoms match -173: ok 615 # number of heavy atoms match -173: ok 616 # number of heavy atoms match -173: ok 617 # number of heavy atoms match -173: ok 618 # number of heavy atoms match -173: ok 619 # number of heavy atoms match -173: ok 620 # number of heavy atoms match -173: ok 621 # number of heavy atoms match -173: ok 622 # number of heavy atoms match -173: ok 623 # number of heavy atoms match -173: ok 624 # number of heavy atoms match -173: ok 625 # number of heavy atoms match -173: ok 626 # number of heavy atoms match -173: ok 627 # number of heavy atoms match -173: ok 628 # number of heavy atoms match -173: ok 629 # number of heavy atoms match -173: ok 630 # number of heavy atoms match -173: ok 631 # number of heavy atoms match -173: ok 632 # number of heavy atoms match -173: ok 633 # number of heavy atoms match -173: ok 634 # number of heavy atoms match -173: ok 635 # number of heavy atoms match -173: ok 636 # number of heavy atoms match -173: ok 637 # number of heavy atoms match -173: ok 638 # number of heavy atoms match -173: ok 639 # number of heavy atoms match -173: ok 640 # number of heavy atoms match -173: ok 641 # number of heavy atoms match -173: ok 642 # number of heavy atoms match -173: ok 643 # number of heavy atoms match -173: ok 644 # number of heavy atoms match -173: ok 645 # number of heavy atoms match -173: ok 646 # number of heavy atoms match -173: ok 647 # number of heavy atoms match -173: ok 648 # number of heavy atoms match -173: ok 649 # number of heavy atoms match -173: ok 650 # number of heavy atoms match -173: ok 651 # number of heavy atoms match -173: ok 652 # number of heavy atoms match -173: ok 653 # number of heavy atoms match -173: ok 654 # number of heavy atoms match -173: ok 655 # number of heavy atoms match -173: ok 656 # number of heavy atoms match -173: ok 657 # number of heavy atoms match -173: ok 658 # number of heavy atoms match -173: ok 659 # number of heavy atoms match -173: ok 660 # number of heavy atoms match -173: ok 661 # number of heavy atoms match -173: ok 662 # number of heavy atoms match -173: ok 663 # number of heavy atoms match -173: ok 664 # number of heavy atoms match -173: ok 665 # number of heavy atoms match -173: ok 666 # number of heavy atoms match -173: ok 667 # number of heavy atoms match -173: ok 668 # number of heavy atoms match -173: ok 669 # number of heavy atoms match -173: ok 670 # number of heavy atoms match -173: ok 671 # number of heavy atoms match -173: ok 672 # number of heavy atoms match -173: ok 673 # number of heavy atoms match -173: ok 674 # number of heavy atoms match -173: ok 675 # number of heavy atoms match -173: ok 676 # number of heavy atoms match -173: ok 677 # number of heavy atoms match -173: ok 678 # number of heavy atoms match -173: ok 679 # number of heavy atoms match -173: ok 680 # number of heavy atoms match -173: ok 681 # number of heavy atoms match -173: ok 682 # number of heavy atoms match -173: ok 683 # number of heavy atoms match -173: ok 684 # number of heavy atoms match -173: ok 685 # number of heavy atoms match -173: ok 686 # number of heavy atoms match -173: ok 687 # number of heavy atoms match -173: ok 688 # number of heavy atoms match -173: ok 689 # number of heavy atoms match -173: ok 690 # number of heavy atoms match -173: ok 691 # number of heavy atoms match -173: ok 692 # number of heavy atoms match -173: ok 693 # number of heavy atoms match -173: ok 694 # number of heavy atoms match -173: ok 695 # number of heavy atoms match -173: ok 696 # number of heavy atoms match -173: ok 697 # number of heavy atoms match -173: ok 698 # number of heavy atoms match -173: ok 699 # number of heavy atoms match -173: ok 700 # number of heavy atoms match -173: ok 701 # number of heavy atoms match -173: ok 702 # number of heavy atoms match -173: ok 703 # number of heavy atoms match -173: ok 704 # number of heavy atoms match -173: ok 705 # number of heavy atoms match -173: ok 706 # number of heavy atoms match -173: ok 707 # number of heavy atoms match -173: ok 708 # number of heavy atoms match -173: ok 709 # number of heavy atoms match -173: ok 710 # number of heavy atoms match -173: ok 711 # number of heavy atoms match -173: ok 712 # number of heavy atoms match -173: ok 713 # number of heavy atoms match -173: ok 714 # number of heavy atoms match -173: ok 715 # number of heavy atoms match -173: ok 716 # number of heavy atoms match -173: ok 717 # number of heavy atoms match -173: ok 718 # number of heavy atoms match -173: ok 719 # number of heavy atoms match -173: ok 720 # number of heavy atoms match -173: ok 721 # number of heavy atoms match -173: ok 722 # number of heavy atoms match -173: ok 723 # number of heavy atoms match -173: ok 724 # number of heavy atoms match -173: ok 725 # number of heavy atoms match -173: ok 726 # number of heavy atoms match -173: ok 727 # number of heavy atoms match -173: ok 728 # number of heavy atoms match -173: ok 729 # number of heavy atoms match -173: ok 730 # number of heavy atoms match -173: ok 731 # number of heavy atoms match -173: ok 732 # number of heavy atoms match -173: ok 733 # number of heavy atoms match -173: ok 734 # number of heavy atoms match -173: ok 735 # number of heavy atoms match -173: ok 736 # number of heavy atoms match -173: ok 737 # number of heavy atoms match -173: ok 738 # number of heavy atoms match -173: ok 739 # number of heavy atoms match -173: ok 740 # number of heavy atoms match -173: ok 741 # number of heavy atoms match -173: ok 742 # number of heavy atoms match -173: ok 743 # number of heavy atoms match -173: ok 744 # number of heavy atoms match -173: ok 745 # number of heavy atoms match -173: ok 746 # number of heavy atoms match -173: ok 747 # number of heavy atoms match -173: ok 748 # number of heavy atoms match -173: ok 749 # number of heavy atoms match -173: ok 750 # number of heavy atoms match -173: ok 751 # number of heavy atoms match -173: ok 752 # number of heavy atoms match -173: ok 753 # number of heavy atoms match -173: ok 754 # number of heavy atoms match -173: ok 755 # number of heavy atoms match -173: ok 756 # number of heavy atoms match -173: ok 757 # number of heavy atoms match -173: ok 758 # number of heavy atoms match -173: ok 759 # number of heavy atoms match -173: ok 760 # number of heavy atoms match -173: ok 761 # number of heavy atoms match -173: ok 762 # number of heavy atoms match -173: ok 763 # number of heavy atoms match -173: ok 764 # number of heavy atoms match -173: ok 765 # number of heavy atoms match -173: ok 766 # number of heavy atoms match -173: ok 767 # number of heavy atoms match -173: ok 768 # number of heavy atoms match -173: ok 769 # number of heavy atoms match -173: ok 770 # number of heavy atoms match -173: ok 771 # number of heavy atoms match -173: ok 772 # number of heavy atoms match -173: ok 773 # number of heavy atoms match -173: ok 774 # number of heavy atoms match -173: ok 775 # number of heavy atoms match -173: ok 776 # number of heavy atoms match -173: ok 777 # number of heavy atoms match -173: ok 778 # number of heavy atoms match -173: ok 779 # number of heavy atoms match -173: ok 780 # number of heavy atoms match -173: ok 781 # number of heavy atoms match -173: ok 782 # number of heavy atoms match -173: ok 783 # number of heavy atoms match -173: ok 784 # number of heavy atoms match -173: ok 785 # number of heavy atoms match -173: ok 786 # number of heavy atoms match -173: ok 787 # number of heavy atoms match -173: ok 788 # number of heavy atoms match -173: ok 789 # number of heavy atoms match -173: ok 790 # number of heavy atoms match -173: ok 791 # number of heavy atoms match -173: ok 792 # number of heavy atoms match -173: ok 793 # number of heavy atoms match -173: ok 794 # number of heavy atoms match -173: ok 795 # number of heavy atoms match -173: ok 796 # number of heavy atoms match -173: ok 797 # number of heavy atoms match -173: ok 798 # number of heavy atoms match -173: ok 799 # number of heavy atoms match -173: ok 800 # number of heavy atoms match -173: ok 801 # number of heavy atoms match -173: ok 802 # number of heavy atoms match -173: ok 803 # number of heavy atoms match -173: ok 804 # number of heavy atoms match -173: ok 805 # number of heavy atoms match -173: ok 806 # number of heavy atoms match -173: ok 807 # number of heavy atoms match -173: ok 808 # number of heavy atoms match -173: ok 809 # number of heavy atoms match -173: ok 810 # number of heavy atoms match -173: ok 811 # number of heavy atoms match -173: ok 812 # number of heavy atoms match -173: ok 813 # number of heavy atoms match -173: ok 814 # number of heavy atoms match -173: ok 815 # number of heavy atoms match -173: ok 816 # number of heavy atoms match -173: ok 817 # number of heavy atoms match -173: ok 818 # number of heavy atoms match -173: ok 819 # number of heavy atoms match -173: ok 820 # number of heavy atoms match -173: ok 821 # number of heavy atoms match -173: ok 822 # number of heavy atoms match -173: ok 823 # number of heavy atoms match -173: ok 824 # number of heavy atoms match -173: ok 825 # number of heavy atoms match -173: ok 826 # number of heavy atoms match -173: ok 827 # number of heavy atoms match -173: ok 828 # number of heavy atoms match -173: ok 829 # number of heavy atoms match -173: ok 830 # number of heavy atoms match -173: ok 831 # number of heavy atoms match -173: ok 832 # number of heavy atoms match -173: ok 833 # number of heavy atoms match -173: ok 834 # number of heavy atoms match -173: ok 835 # number of heavy atoms match -173: ok 836 # number of heavy atoms match -173: ok 837 # number of heavy atoms match -173: ok 838 # number of heavy atoms match -173: ok 839 # number of heavy atoms match -173: ok 840 # number of heavy atoms match -173: ok 841 # number of heavy atoms match -173: ok 842 # number of heavy atoms match -173: ok 843 # number of heavy atoms match -173: ok 844 # number of heavy atoms match -173: ok 845 # number of heavy atoms match -173: ok 846 # number of heavy atoms match -173: ok 847 # number of heavy atoms match -173: ok 848 # number of heavy atoms match -173: ok 849 # number of heavy atoms match -173: ok 850 # number of heavy atoms match -173: ok 851 # number of heavy atoms match -173: ok 852 # number of heavy atoms match -173: ok 853 # number of heavy atoms match -173: ok 854 # number of heavy atoms match -173: ok 855 # number of heavy atoms match -173: ok 856 # number of heavy atoms match -173: ok 857 # number of heavy atoms match -173: ok 858 # number of heavy atoms match -173: ok 859 # number of heavy atoms match -173: ok 860 # number of heavy atoms match -173: ok 861 # number of heavy atoms match -173: ok 862 # number of heavy atoms match -173: ok 863 # number of heavy atoms match -173: ok 864 # number of heavy atoms match -173: ok 865 # number of heavy atoms match -173: ok 866 # number of heavy atoms match -173: ok 867 # number of heavy atoms match -173: ok 868 # number of heavy atoms match -173: ok 869 # number of heavy atoms match -173: ok 870 # number of heavy atoms match -173: ok 871 # number of heavy atoms match -173: ok 872 # number of heavy atoms match -173: ok 873 # number of heavy atoms match -173: ok 874 # number of heavy atoms match -173: ok 875 # number of heavy atoms match -173: ok 876 # number of heavy atoms match -173: ok 877 # number of heavy atoms match -173: ok 878 # number of heavy atoms match -173: ok 879 # number of heavy atoms match -173: ok 880 # number of heavy atoms match -173: ok 881 # number of heavy atoms match -173: ok 882 # number of heavy atoms match -173: ok 883 # number of heavy atoms match -173: ok 884 # number of heavy atoms match -173: ok 885 # number of heavy atoms match -173: ok 886 # number of heavy atoms match -173: ok 887 # number of heavy atoms match -173: ok 888 # number of heavy atoms match -173: ok 889 # number of heavy atoms match -173: ok 890 # number of heavy atoms match -173: ok 891 # number of heavy atoms match -173: ok 892 # number of heavy atoms match -173: ok 893 # number of heavy atoms match -173: ok 894 # number of heavy atoms match -173: ok 895 # number of heavy atoms match -173: ok 896 # number of heavy atoms match -173: ok 897 # number of heavy atoms match -173: ok 898 # number of heavy atoms match -173: ok 899 # number of heavy atoms match -173: ok 900 # number of heavy atoms match -173: ok 901 # number of heavy atoms match -173: ok 902 # number of heavy atoms match -173: ok 903 # number of heavy atoms match -173: ok 904 # number of heavy atoms match -173: ok 905 # number of heavy atoms match -173: ok 906 # number of heavy atoms match -173: ok 907 # number of heavy atoms match -173: ok 908 # number of heavy atoms match -173: ok 909 # number of heavy atoms match -173: ok 910 # number of heavy atoms match -173: ok 911 # number of heavy atoms match -173: ok 912 # number of heavy atoms match -173: ok 913 # number of heavy atoms match -173: ok 914 # number of heavy atoms match -173: ok 915 # number of heavy atoms match -173: ok 916 # number of heavy atoms match -173: ok 917 # number of heavy atoms match -173: ok 918 # number of heavy atoms match -173: ok 919 # number of heavy atoms match -173: ok 920 # number of heavy atoms match -173: ok 921 # number of heavy atoms match -173: ok 922 # number of heavy atoms match -173: ok 923 # number of heavy atoms match -173: ok 924 # number of heavy atoms match -173: ok 925 # number of heavy atoms match -173: ok 926 # number of heavy atoms match -173: ok 927 # number of heavy atoms match -173: ok 928 # number of heavy atoms match -173: ok 929 # number of heavy atoms match -173: ok 930 # number of heavy atoms match -173: ok 931 # number of heavy atoms match -173: ok 932 # number of heavy atoms match -173: ok 933 # number of heavy atoms match -173: ok 934 # number of heavy atoms match -173: ok 935 # number of heavy atoms match -173: ok 936 # number of heavy atoms match -173: ok 937 # number of heavy atoms match -173: ok 938 # number of heavy atoms match -173: ok 939 # number of heavy atoms match -173: ok 940 # number of heavy atoms match -173: ok 941 # number of heavy atoms match -173: ok 942 # number of heavy atoms match -173: ok 943 # number of heavy atoms match -173: ok 944 # number of heavy atoms match -173: ok 945 # number of heavy atoms match -173: ok 946 # number of heavy atoms match -173: ok 947 # number of heavy atoms match -173: ok 948 # number of heavy atoms match -173: ok 949 # number of heavy atoms match -173: ok 950 # number of heavy atoms match -173: ok 951 # number of heavy atoms match -173: ok 952 # number of heavy atoms match -173: ok 953 # number of heavy atoms match -173: ok 954 # number of heavy atoms match -173: ok 955 # number of heavy atoms match -173: ok 956 # number of heavy atoms match -173: ok 957 # number of heavy atoms match -173: ok 958 # number of heavy atoms match -173: ok 959 # number of heavy atoms match -173: ok 960 # number of heavy atoms match -173: ok 961 # number of heavy atoms match -173: ok 962 # number of heavy atoms match -173: ok 963 # number of heavy atoms match -173: ok 964 # number of heavy atoms match -173: ok 965 # number of heavy atoms match -173: ok 966 # number of heavy atoms match -173: ok 967 # number of heavy atoms match -173: ok 968 # number of heavy atoms match -173: ok 969 # number of heavy atoms match -173: ok 970 # number of heavy atoms match -173: ok 971 # number of heavy atoms match -173: ok 972 # number of heavy atoms match -173: ok 973 # number of heavy atoms match -173: ok 974 # number of heavy atoms match -173: ok 975 # number of heavy atoms match -173: ok 976 # number of heavy atoms match -173: ok 977 # number of heavy atoms match -173: ok 978 # number of heavy atoms match -173: ok 979 # number of heavy atoms match -173: ok 980 # number of heavy atoms match -173: ok 981 # number of heavy atoms match -173: ok 982 # number of heavy atoms match -173: ok 983 # number of heavy atoms match -173: ok 984 # number of heavy atoms match -173: ok 985 # number of heavy atoms match -173: ok 986 # number of heavy atoms match -173: ok 987 # number of heavy atoms match -173: ok 988 # number of heavy atoms match -173: ok 989 # number of heavy atoms match -173: ok 990 # number of heavy atoms match -173: ok 991 # number of heavy atoms match -173: ok 992 # number of heavy atoms match -173: ok 993 # number of heavy atoms match -173: ok 994 # number of heavy atoms match -173: ok 995 # number of heavy atoms match -173: ok 996 # number of heavy atoms match -173: ok 997 # number of heavy atoms match -173: ok 998 # number of heavy atoms match -193: # Unit tests for OBLogP and OBPSA -193: 1..7 -193: ok 1 -193: ok 2 # 1.4008 -193: ok 3 # 29.46 -193: ok 4 # 2.5815 -193: ok 5 # 0 -193: ok 6 # 2.0264 -193: ok 7 # 29.1 -182: ok 1 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : cudpas.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -174: ok 1 # dipole -174: ok 2 # charge -174: ok 3 # charge -174: ok 4 # charge -174: ok 5 # charge -174: ok 6 # charge -174: ok 7 # charge -174: ok 8 # charge -174: ok 9 # charge -174: ok 10 # charge -174: ok 11 # charge -174: ok 12 # charge -174: ok 13 # charge -174: ok 14 # charge -174: ok 15 # charge -174: ok 16 # charge -174: ok 17 # charge -174: ok 18 # charge -174: ok 19 # charge -174: ok 20 # charge -174: ok 21 # charge -174: ok 22 # charge -174: ok 23 # charge -174: ok 24 # charge -174: ok 25 # charge -174: ok 26 # charge -174: ok 27 # charge -174: ok 28 # charge -174: ok 29 # charge -174: ok 30 # charge -174: ok 31 # charge -174: ok 32 # charge -174: ok 33 # charge -174: ok 34 # charge -174: ok 35 # charge -174: ok 36 # charge -174: ok 37 # charge -174: ok 38 # charge -174: ok 39 # charge -174: ok 40 # charge -174: ok 41 # dipole -174: ok 42 # charge -174: ok 43 # charge -174: ok 44 # charge -174: ok 45 # charge -174: ok 46 # charge -174: ok 47 # charge -174: ok 48 # charge -174: ok 49 # dipole -174: ok 50 # charge -174: ok 51 # charge -174: ok 52 # charge -174: ok 53 # charge -174: ok 54 # charge -174: ok 55 # charge -174: ok 56 # charge -174: ok 57 # charge -174: ok 58 # charge -174: ok 59 # dipole -174: ok 60 # charge -174: ok 61 # charge -174: ok 62 # charge -174: ok 63 # charge -174: ok 64 # charge -174: ok 65 # charge -174: ok 66 # charge -174: ok 67 # charge -174: ok 68 # dipole -174: ok 69 # charge -174: ok 70 # charge -174: ok 71 # charge -174: ok 72 # charge -174: ok 73 # charge -174: ok 74 # charge -174: ok 75 # charge -174: ok 76 # charge -174: ok 77 # charge -174: ok 78 # charge -174: ok 79 # charge -174: ok 80 # charge -174: ok 81 # charge -174: ok 82 # dipole -174: ok 83 # charge -174: ok 84 # charge -174: ok 85 # charge -174: ok 86 # charge -174: ok 87 # charge -174: ok 88 # charge -174: ok 89 # charge -174: ok 90 # charge -174: ok 91 # charge -174: ok 92 # charge -174: ok 93 # charge -174: ok 94 # charge -174: ok 95 # charge -174: ok 96 # dipole -174: ok 97 # charge -174: ok 98 # charge -174: ok 99 # charge -174: ok 100 # charge -174: ok 101 # charge -174: ok 102 # charge -174: ok 103 # charge -174: ok 104 # charge -174: ok 105 # charge -174: ok 106 # charge -174: ok 107 # charge -174: ok 108 # charge -174: ok 109 # charge -174: ok 110 # charge -174: ok 111 # charge -174: ok 112 # charge -174: ok 113 # charge -174: ok 114 # charge -174: ok 115 # charge -174: ok 116 # charge -174: ok 117 # charge -174: ok 118 # charge -174: ok 119 # charge -174: ok 120 # charge -174: ok 121 # charge -174: ok 122 # charge -174: ok 123 # charge -174: ok 124 # charge -174: ok 125 # charge -174: ok 126 # charge -174: ok 127 # charge -174: ok 128 # charge -174: ok 129 # charge -174: ok 130 # charge -174: ok 131 # charge -174: ok 132 # charge -174: ok 133 # charge -174: ok 134 # charge -174: ok 135 # charge -174: ok 136 # charge -174: ok 137 # charge -174: ok 138 # charge -174: ok 139 # charge -174: ok 140 # charge -174: ok 141 # charge -174: ok 142 # charge -174: ok 143 # charge -174: ok 144 # charge -174: ok 145 # charge -174: ok 146 # charge -174: ok 147 # charge -174: ok 148 # charge -174: ok 149 # charge -174: ok 150 # charge -174: ok 151 # charge -174: ok 152 # charge -174: ok 153 # charge -174: ok 154 # charge -174: ok 155 # charge -174: ok 156 # charge -174: ok 157 # charge -174: ok 158 # charge -174: ok 159 # charge -174: ok 160 # charge -174: ok 161 # charge -174: ok 162 # dipole -174: ok 163 # charge -174: ok 164 # charge -174: ok 165 # charge -174: ok 166 # charge -174: ok 167 # charge -174: ok 168 # charge -174: ok 169 # charge -174: ok 170 # charge -174: ok 171 # charge -174: ok 172 # charge -174: ok 173 # charge -174: ok 174 # charge -174: ok 175 # charge -174: ok 176 # charge -174: ok 177 # charge -174: ok 178 # charge -174: ok 179 # charge -174: ok 180 # charge -174: ok 181 # charge -174: ok 182 # charge -174: ok 183 # charge -174: ok 184 # charge -174: ok 185 # charge -174: ok 186 # charge -174: ok 187 # dipole -174: ok 188 # charge -174: ok 189 # charge -174: ok 190 # charge -174: ok 191 # charge -174: ok 192 # charge -174: ok 193 # charge -174: ok 194 # charge -174: ok 195 # charge -174: ok 196 # charge -174: ok 197 # charge -174: ok 198 # charge -174: ok 199 # charge -174: ok 200 # charge -174: ok 201 # charge -174: ok 202 # charge -174: ok 203 # charge -174: ok 204 # charge -174: ok 205 # charge -174: ok 206 # charge -174: ok 207 # charge -174: ok 208 # charge -174: ok 209 # charge -174: ok 210 # charge -174: ok 211 # charge -174: ok 212 # charge -174: ok 213 # charge -174: ok 214 # charge -174: ok 215 # charge -174: ok 216 # charge -174: ok 217 # charge -174: ok 218 # charge -174: ok 219 # charge -174: ok 220 # charge -174: ok 221 # charge -174: ok 222 # charge -174: ok 223 # charge -174: ok 224 # charge -174: ok 225 # charge -174: ok 226 # charge -174: ok 227 # charge -174: ok 228 # charge -174: ok 229 # charge -174: ok 230 # charge -174: ok 231 # charge -174: ok 232 # charge -174: ok 233 # charge -174: ok 234 # charge -174: ok 235 # charge -174: ok 236 # charge -174: ok 237 # charge -174: ok 238 # charge -174: ok 239 # charge -174: ok 240 # charge -174: ok 241 # charge -174: ok 242 # charge -174: ok 243 # charge -174: ok 244 # charge -174: ok 245 # charge -174: ok 246 # charge -174: ok 247 # charge -174: ok 248 # dipole -174: ok 249 # charge -174: ok 250 # charge -174: ok 251 # charge -174: ok 252 # charge -174: ok 253 # charge -174: ok 254 # charge -174: ok 255 # charge -174: ok 256 # charge -174: ok 257 # charge -174: ok 258 # charge -174: ok 259 # charge -174: ok 260 # charge -174: ok 261 # charge -174: ok 262 # charge -174: ok 263 # charge -174: ok 264 # charge -174: ok 265 # charge -174: ok 266 # charge -174: ok 267 # charge -174: ok 268 # charge -174: ok 269 # charge -174: ok 270 # charge -174: ok 271 # charge -174: ok 272 # charge -174: ok 273 # dipole -174: ok 274 # charge -174: ok 275 # charge -174: ok 276 # charge -174: ok 277 # charge -174: ok 278 # charge -174: ok 279 # charge -174: ok 280 # charge -174: ok 281 # charge -174: ok 282 # charge -174: ok 283 # charge -174: ok 284 # charge -174: ok 285 # charge -174: ok 286 # charge -174: ok 287 # charge -174: ok 288 # charge -174: ok 289 # charge -174: ok 290 # charge -174: ok 291 # charge -174: ok 292 # charge -174: ok 293 # charge -174: ok 294 # charge -174: ok 295 # charge -174: ok 296 # charge -174: ok 297 # charge -174: ok 298 # charge -174: ok 299 # charge -174: ok 300 # charge -174: ok 301 # charge -174: ok 302 # charge -174: ok 303 # charge -174: ok 304 # charge -174: ok 305 # charge -174: ok 306 # charge -174: ok 307 # charge -174: ok 308 # charge -174: ok 309 # charge -174: ok 310 # charge -174: ok 311 # charge -174: ok 312 # charge -174: ok 313 # charge -174: ok 314 # charge -174: ok 315 # charge -174: ok 316 # charge -174: ok 317 # charge -174: ok 318 # charge -174: ok 319 # charge -174: ok 320 # charge -174: ok 321 # charge -174: ok 322 # charge -174: ok 323 # charge -174: ok 324 # charge -174: ok 325 # charge -174: ok 326 # charge -174: ok 327 # charge -174: ok 328 # charge -174: ok 329 # charge -174: ok 330 # charge -174: ok 331 # charge -174: ok 332 # charge -174: ok 333 # charge -174: ok 334 # charge -174: ok 335 # charge -174: ok 336 # charge -174: ok 337 # charge -174: ok 338 # charge -174: ok 339 # charge -174: ok 340 # charge -174: ok 341 # charge -174: ok 342 # charge -174: ok 343 # charge -174: ok 344 # charge -174: ok 345 # charge -174: ok 346 # charge -174: ok 347 # charge -174: ok 348 # dipole -174: ok 349 # charge -174: ok 350 # charge -174: ok 351 # charge -174: ok 352 # charge -174: ok 353 # charge -174: ok 354 # charge -174: ok 355 # charge -174: ok 356 # charge -174: ok 357 # charge -174: ok 358 # charge -174: ok 359 # charge -174: ok 360 # charge -174: ok 361 # charge -174: ok 362 # charge -174: ok 363 # charge -174: ok 364 # charge -174: ok 365 # charge -174: ok 366 # charge -174: ok 367 # charge -174: ok 368 # charge -174: ok 369 # charge -174: ok 370 # charge -174: ok 371 # charge -174: ok 372 # charge -174: ok 373 # charge -174: ok 374 # charge -174: ok 375 # charge -174: ok 376 # charge -174: ok 377 # charge -174: ok 378 # charge -174: ok 379 # charge -174: ok 380 # charge -174: ok 381 # charge -174: ok 382 # charge -174: ok 383 # charge -174: ok 384 # charge -174: ok 385 # charge -174: ok 386 # charge -174: ok 387 # charge -174: ok 388 # charge -174: ok 389 # charge -174: ok 390 # charge -174: ok 391 # dipole -174: ok 392 # charge -174: ok 393 # charge -174: ok 394 # charge -174: ok 395 # charge -174: ok 396 # charge -174: ok 397 # charge -174: ok 398 # charge -174: ok 399 # charge -174: ok 400 # charge -174: ok 401 # charge -174: ok 402 # charge -174: ok 403 # charge -174: ok 404 # charge -174: ok 405 # charge -174: ok 406 # charge -174: ok 407 # charge -174: ok 408 # charge -174: ok 409 # charge -174: ok 410 # charge -174: ok 411 # charge -174: ok 412 # charge -174: ok 413 # charge -174: ok 414 # charge -174: ok 415 # charge -174: ok 416 # charge -174: ok 417 # charge -174: ok 418 # charge -174: ok 419 # charge -174: ok 420 # charge -174: ok 421 # charge -174: ok 422 # charge -174: ok 423 # charge -174: ok 424 # charge -174: ok 425 # charge -174: ok 426 # charge -174: ok 427 # charge -174: ok 428 # charge -174: ok 429 # dipole -174: ok 430 # charge -174: ok 431 # charge -174: ok 432 # charge -174: ok 433 # charge -174: ok 434 # charge -174: ok 435 # charge -174: ok 436 # charge -174: ok 437 # charge -174: ok 438 # charge -174: ok 439 # charge -174: ok 440 # charge -174: ok 441 # charge -174: ok 442 # charge -174: ok 443 # charge -174: ok 444 # charge -174: ok 445 # charge -174: ok 446 # charge -174: ok 447 # charge -174: ok 448 # charge -174: ok 449 # charge -174: ok 450 # charge -174: ok 451 # charge -174: ok 452 # charge -174: ok 453 # charge -174: ok 454 # charge -174: ok 455 # charge -174: ok 456 # charge -174: ok 457 # charge -174: ok 458 # charge -174: ok 459 # charge -174: ok 460 # charge -174: ok 461 # charge -174: ok 462 # charge -174: ok 463 # charge -174: ok 464 # charge -174: ok 465 # charge -174: ok 466 # charge -174: ok 467 # charge -174: ok 468 # charge -174: ok 469 # dipole -174: ok 470 # charge -174: ok 471 # charge -174: ok 472 # charge -174: ok 473 # charge -174: ok 474 # charge -174: ok 475 # charge -174: ok 476 # charge -174: ok 477 # charge -174: ok 478 # charge -174: ok 479 # charge -174: ok 480 # charge -174: ok 481 # charge -174: ok 482 # charge -174: ok 483 # charge -174: ok 484 # charge -174: ok 485 # charge -174: ok 486 # charge -174: ok 487 # charge -174: ok 488 # charge -174: ok 489 # charge -174: ok 490 # charge -174: ok 491 # charge -174: ok 492 # charge -174: ok 493 # charge -174: ok 494 # charge -174: ok 495 # charge -174: ok 496 # charge -174: ok 497 # charge -174: ok 498 # charge -174: ok 499 # charge -174: ok 500 # charge -174: ok 501 # charge -174: ok 502 # charge -174: ok 503 # dipole -174: ok 504 # charge -174: ok 505 # charge -174: ok 506 # charge -174: ok 507 # charge -174: ok 508 # charge -174: ok 509 # charge -174: ok 510 # charge -174: ok 511 # charge -174: ok 512 # charge -174: ok 513 # charge -174: ok 514 # charge -174: ok 515 # charge -174: ok 516 # charge -174: ok 517 # charge -174: ok 518 # charge -174: ok 519 # charge -174: ok 520 # charge -174: ok 521 # charge -174: ok 522 # charge -174: ok 523 # charge -174: ok 524 # charge -174: ok 525 # charge -174: ok 526 # charge -174: ok 527 # charge -174: ok 528 # charge -174: ok 529 # charge -174: ok 530 # charge -174: ok 531 # charge -174: ok 532 # charge -174: ok 533 # charge -174: ok 534 # charge -174: ok 535 # dipole -174: ok 536 # charge -174: ok 537 # charge -174: ok 538 # charge -174: ok 539 # charge -174: ok 540 # charge -174: ok 541 # charge -174: ok 542 # charge -174: ok 543 # charge -174: ok 544 # charge -174: ok 545 # charge -174: ok 546 # charge -174: ok 547 # charge -174: ok 548 # charge -174: ok 549 # charge -174: ok 550 # charge -174: ok 551 # charge -174: ok 552 # charge -174: ok 553 # charge -174: ok 554 # charge -174: ok 555 # charge -174: ok 556 # charge -174: ok 557 # charge -174: ok 558 # charge -174: ok 559 # charge -174: ok 560 # charge -174: ok 561 # charge -174: ok 562 # charge -174: ok 563 # dipole -174: ok 564 # charge -174: ok 565 # charge -174: ok 566 # charge -174: ok 567 # charge -174: ok 568 # charge -174: ok 569 # charge -174: ok 570 # charge -174: ok 571 # charge -174: ok 572 # charge -174: ok 573 # charge -174: ok 574 # charge -174: ok 575 # charge -174: ok 576 # charge -174: ok 577 # charge -174: ok 578 # charge -174: ok 579 # charge -174: ok 580 # charge -174: ok 581 # charge -174: ok 582 # charge -174: ok 583 # charge -174: ok 584 # charge -174: ok 585 # charge -174: ok 586 # charge -174: ok 587 # charge -174: ok 588 # charge -174: ok 589 # charge -174: ok 590 # charge -174: ok 591 # charge -174: ok 592 # charge -174: ok 593 # charge -174: ok 594 # charge -174: ok 595 # charge -174: ok 596 # charge -174: ok 597 # charge -174: ok 598 # charge -174: ok 599 # charge -174: ok 600 # charge -174: ok 601 # charge -174: ok 602 # charge -174: ok 603 # charge -174: ok 604 # charge -174: ok 605 # charge -174: ok 606 # charge -174: ok 607 # charge -174: ok 608 # charge -174: ok 609 # charge -174: ok 610 # charge -174: ok 611 # charge -174: ok 612 # charge -174: ok 613 # charge -174: ok 614 # charge -174: ok 615 # charge -174: ok 616 # charge -174: ok 617 # charge -174: ok 618 # charge -174: ok 619 # charge -174: ok 620 # charge -174: ok 621 # charge -174: ok 622 # charge -174: ok 623 # charge -174: ok 624 # charge -174: ok 625 # charge -174: ok 626 # charge -174: 1..626 -177: ok 1 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) -177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) -177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) -177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) -177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) -177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) -177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) -177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) -177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) -177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) -177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) -177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) -177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) -177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) -177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) -177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) -177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) -177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) -177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) -177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) -177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) -177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) -177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) -177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) -177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) -177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) -177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) -177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) -177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) -177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) -177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) -177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) -177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) -177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) -177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) -177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) -177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) -177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) -177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) -177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) -177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) -177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) -177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) -177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) -177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) -177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) -177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) -177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) -177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) -177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) -177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) -177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) -177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) -177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) -177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) -177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) -177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) -177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) -177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) -177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) -177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) -177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) -177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) -177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) -177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) -177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) -177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) -177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) -177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) -177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) -177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) -177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) -177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) -177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) -177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) -177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) -177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) -177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) -177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) -177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) -177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) -177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) -177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) -177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) -177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) -177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) -177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) -177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) -177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) -177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) -177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) -177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) -177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) -177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) -177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) -177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) -177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) -177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) -177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) -177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) -177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) -177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) -177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) -177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) -177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) -177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) -177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) -177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) -177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) -177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) -177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) -177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) -177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) -177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) -177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) -177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) -177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) -177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) -177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) -177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) -177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) -177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) -177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) -177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) -177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) -177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) -177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) -177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) -177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) -177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) -177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) -177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) -177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) -177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) -177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) -177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) -177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) -177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) -177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) -177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) -177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) -177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) -177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) -177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) -177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) -177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) -177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) -177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) -177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) -177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) -177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) -177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) -177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) -177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) -177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) -177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) -177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) -177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) -177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) -177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) -177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) -177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) -177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) -177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) -177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) -177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) -177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) -177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) -177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) -177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) -177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) -177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) -177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) -177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) -177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) -177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) -177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) -177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) -177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) -177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) -177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) -177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) -177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) -177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) -177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) -177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) -177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) -177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) -177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) -177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) -177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) -177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) -177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) -177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) -177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) -177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) -177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) -177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) -177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) -177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) -177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) -177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) -177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) -177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) -177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) -177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) -177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) -177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) -177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) -177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) -177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) -177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) -177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) -177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) -177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) -177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) -177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) -177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) -177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) -177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) -177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) -177: ok 2 # gradients -177: ok 3 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45) -177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10) -177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03) -177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00) -177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00) -177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05) -177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03) -177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16) -177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14) -177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02) -177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01) -177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00) -177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00) -177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01) -177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00) -177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01) -177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00) -177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00) -177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04) -177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00) -177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01) -177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00) -177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00) -177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06) -177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01) -177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37) -177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00) -177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00) -177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02) -177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01) -177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00) -177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00) -177: ok 4 # gradients -177: ok 5 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12) -177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45) -177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05) -177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00) -177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00) -177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10) -177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37) -177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02) -177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04) -177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04) -177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02) -177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00) -177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00) -177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05) -177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04) -177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04) -177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00) -177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00) -177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08) -177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46) -177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00) -177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00) -177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00) -177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04) -177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00) -177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03) -177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00) -177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00) -177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04) -177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00) -177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04) -177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00) -177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00) -177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33) -177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39) -177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04) -177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00) -177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00) -177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15) -177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18) -177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07) -177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00) -177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00) -177: ok 6 # gradients -177: ok 7 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10) -177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15) -177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12) -177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00) -177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00) -177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01) -177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02) -177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03) -177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04) -177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04) -177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04) -177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00) -177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00) -177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07) -177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18) -177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14) -177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00) -177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00) -177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16) -177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73) -177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00) -177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00) -177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00) -177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55) -177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06) -177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02) -177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00) -177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00) -177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03) -177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03) -177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01) -177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00) -177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00) -177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17) -177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26) -177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00) -177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00) -177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00) -177: ok 8 # gradients -177: ok 9 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01) -177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01) -177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03) -177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26) -177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02) -177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09) -177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00) -177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00) -177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26) -177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19) -177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09) -177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00) -177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00) -177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28) -177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08) -177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07) -177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00) -177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00) -177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05) -177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00) -177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00) -177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00) -177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01) -177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01) -177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05) -177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00) -177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00) -177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01) -177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01) -177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05) -177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00) -177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00) -177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15) -177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00) -177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01) -177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00) -177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00) -177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01) -177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01) -177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05) -177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00) -177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00) -177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01) -177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01) -177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05) -177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00) -177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00) -177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08) -177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00) -177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11) -177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00) -177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00) -177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01) -177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01) -177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05) -177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00) -177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00) -177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07) -177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00) -177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09) -177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00) -177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00) -177: ok 10 # gradients -177: ok 11 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00) -177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00) -177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00) -177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05) -177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02) -177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01) -177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00) -177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00) -177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05) -177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16) -177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01) -177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00) -177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00) -177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00) -177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00) -177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06) -177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00) -177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00) -177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02) -177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00) -177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00) -177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00) -177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01) -177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01) -177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02) -177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00) -177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00) -177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01) -177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01) -177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02) -177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00) -177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00) -177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09) -177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00) -177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00) -177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00) -177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01) -177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01) -177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02) -177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00) -177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00) -177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01) -177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01) -177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02) -177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00) -177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00) -177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02) -177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00) -177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02) -177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) -177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) -177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) -177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) -177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) -177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) -177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) -177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) -177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) -177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) -177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) -177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) -177: ok 12 # gradients -177: ok 13 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) -177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) -177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) -177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) -177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) -177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) -177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) -177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) -177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) -177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) -177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) -177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) -177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) -177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) -177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) -177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) -177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) -177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) -177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) -177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) -177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) -177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) -177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) -177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) -177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) -177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) -177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) -177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) -177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) -177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) -177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) -177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) -177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) -177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) -177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) -177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) -177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) -177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) -177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) -177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) -177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) -177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) -177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) -177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) -177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) -177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) -177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) -177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) -177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) -177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) -177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) -177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) -177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) -177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) -177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) -177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) -177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) -177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) -177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) -177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) -177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) -177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) -177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) -177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) -177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) -177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) -177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) -177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) -177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) -177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) -177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) -177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) -177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) -177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) -177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) -177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) -177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) -177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) -177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) -177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) -177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) -177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) -177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) -177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) -177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) -177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) -177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) -177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) -177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) -177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) -177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) -177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) -177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) -177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) -177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) -177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) -177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) -177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) -177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) -177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) -177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) -179: ok 1 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -192: # Testing iterators... -192: ok 1 -192: ok 2 -192: ok 3 -192: ok 4 -192: ok 5 -192: ok 6 -192: ok 7 -192: ok 8 -192: ok 9 -192: ok 10 -192: ok 11 -192: ok 12 -192: ok 13 -192: ok 14 -192: ok 15 -192: ok 16 -192: ok 17 -192: ok 18 -192: ok 19 -192: ok 20 -192: ok 21 -192: ok 22 -192: ok 23 -192: ok 24 -192: ok 25 -192: ok 26 -192: ok 27 -192: ok 28 -192: ok 29 -192: ok 30 -192: ok 31 -192: ok 32 -192: ok 33 -192: ok 34 -192: ok 35 -192: ok 36 -192: ok 37 -192: ok 38 -192: ok 39 -192: ok 40 -192: ok 41 -192: ok 42 -192: ok 43 -192: ok 44 -192: ok 45 -192: ok 46 -192: ok 47 -192: ok 48 -192: ok 49 -192: ok 50 -192: ok 51 -192: ok 52 -192: ok 53 -192: ok 54 -192: ok 55 -192: ok 56 -192: ok 57 -192: ok 58 -192: ok 59 -192: ok 60 -192: ok 61 -192: ok 62 -192: ok 63 -192: ok 64 -192: ok 65 -192: ok 66 -192: ok 67 -192: ok 68 -192: ok 69 -192: ok 70 -192: ok 71 -192: ok 72 -192: ok 73 -192: ok 74 -192: ok 75 -192: ok 76 -192: ok 77 -192: ok 78 -192: ok 79 -192: ok 80 -192: ok 81 -192: ok 82 -192: ok 83 -192: ok 84 -192: ok 85 -192: ok 86 -192: ok 87 -192: ok 88 -192: ok 89 -192: ok 90 -192: ok 91 -192: ok 92 -192: ok 93 -192: ok 94 -192: ok 95 -192: ok 96 -192: ok 97 -192: ok 98 -192: ok 99 -192: ok 100 -192: ok 101 -192: ok 102 -192: ok 103 -192: ok 104 -192: ok 105 -192: ok 106 -192: ok 107 -192: ok 108 -192: ok 109 -192: ok 110 -192: ok 111 -192: ok 112 -192: ok 113 -192: ok 114 -192: ok 115 -192: ok 116 -192: ok 117 -192: ok 118 -192: ok 119 -192: ok 120 -192: ok 121 -192: ok 122 -192: ok 123 -192: ok 124 -192: ok 125 -192: ok 126 -192: ok 127 -192: ok 128 -192: ok 129 -192: ok 130 -192: ok 131 -192: ok 132 -192: ok 133 -192: ok 134 -192: ok 135 -192: ok 136 -192: ok 137 -192: ok 138 -192: ok 139 -192: ok 140 -192: ok 141 -192: ok 142 -192: ok 143 -192: ok 144 -192: ok 145 -192: ok 146 -192: ok 147 -192: ok 148 -192: ok 149 -192: ok 150 -192: ok 151 -192: ok 152 -192: ok 153 -192: ok 154 -192: ok 155 -192: ok 156 -192: ok 157 -192: ok 158 -192: ok 159 -192: ok 160 -192: ok 161 -192: ok 162 -192: ok 163 -192: ok 164 -192: ok 165 -192: ok 166 -192: ok 167 -192: ok 168 -192: ok 169 -192: ok 170 -192: ok 171 -192: ok 172 -192: ok 173 -192: ok 174 -192: ok 175 -192: ok 176 -192: ok 177 -192: ok 178 -192: ok 179 -192: ok 180 -192: ok 181 -192: ok 182 -192: ok 183 -192: ok 184 -192: ok 185 -192: ok 186 -192: ok 187 -192: ok 188 -192: ok 189 -192: ok 190 -192: ok 191 -192: ok 192 -192: ok 193 -192: ok 194 -192: ok 195 -192: ok 196 -192: ok 197 -192: ok 198 -192: ok 199 -192: ok 200 -192: ok 201 -192: ok 202 -192: ok 203 -192: ok 204 -192: ok 205 -192: ok 206 -192: ok 207 -192: ok 208 -192: ok 209 -192: ok 210 -192: ok 211 -192: ok 212 -192: ok 213 -192: ok 214 -192: ok 215 -192: ok 216 -192: ok 217 -192: ok 218 -192: ok 219 -192: ok 220 -192: ok 221 -192: ok 222 -192: ok 223 -192: ok 224 -192: ok 225 -192: ok 226 -192: ok 227 -192: ok 228 -192: ok 229 -192: ok 230 -192: ok 231 -192: ok 232 -192: ok 233 -192: ok 234 -192: ok 235 -192: ok 236 -192: ok 237 -192: ok 238 -192: ok 239 -192: ok 240 -192: ok 241 -192: ok 242 -192: ok 243 -192: ok 244 -192: ok 245 -192: ok 246 -192: ok 247 -192: ok 248 -192: ok 249 -192: ok 250 -192: ok 251 -192: ok 252 -192: ok 253 -192: ok 254 -192: ok 255 -192: ok 256 -192: ok 257 -192: ok 258 -192: ok 259 -192: ok 260 -192: ok 261 -192: ok 262 -192: ok 263 -192: ok 264 -192: ok 265 -192: ok 266 -192: ok 267 -192: ok 268 -192: ok 269 -192: ok 270 -192: ok 271 -192: ok 272 -192: ok 273 -192: ok 274 -192: ok 275 -192: ok 276 -192: ok 277 -192: ok 278 -192: ok 279 -192: ok 280 -192: ok 281 -192: ok 282 -192: ok 283 -192: ok 284 -192: ok 285 -192: ok 286 -192: ok 287 -192: ok 288 -192: ok 289 -192: ok 290 -192: ok 291 -192: ok 292 -192: ok 293 -192: ok 294 -192: ok 295 -192: ok 296 -192: ok 297 -192: ok 298 -192: ok 299 -192: ok 300 -192: ok 301 -192: ok 302 -192: ok 303 -192: ok 304 -192: ok 305 -192: ok 306 -192: ok 307 -192: ok 308 -192: ok 309 -192: ok 310 -192: ok 311 -192: ok 312 -192: ok 313 -192: ok 314 -192: ok 315 -192: ok 316 -192: ok 317 -192: ok 318 -192: ok 319 -192: ok 320 -192: ok 321 -192: ok 322 -192: ok 323 -192: ok 324 -192: ok 325 -192: ok 326 -192: ok 327 -192: ok 328 -192: ok 329 -192: ok 330 -192: ok 331 -192: ok 332 -192: ok 333 -192: ok 334 -192: ok 335 -192: ok 336 -192: ok 337 -192: ok 338 -192: ok 339 -192: ok 340 -192: ok 341 -192: ok 342 -192: ok 343 -192: ok 344 -192: ok 345 -192: ok 346 -192: ok 347 -192: ok 348 -192: ok 349 -192: ok 350 -192: ok 351 -192: ok 352 -192: ok 353 -192: ok 354 -192: ok 355 -192: ok 356 -192: ok 357 -192: ok 358 -192: ok 359 -192: ok 360 -192: ok 361 -192: ok 362 -192: ok 363 -192: ok 364 -192: ok 365 -192: ok 366 -192: ok 367 -192: ok 368 -192: ok 369 -192: ok 370 -192: ok 371 -192: ok 372 -192: ok 373 -192: ok 374 -192: ok 375 -192: ok 376 -192: ok 377 -192: ok 378 -192: ok 379 -192: ok 380 -192: ok 381 -192: ok 382 -192: ok 383 -192: ok 384 -192: ok 385 -192: ok 386 -192: ok 387 -192: ok 388 -192: ok 389 -192: ok 390 -192: ok 391 -192: ok 392 -192: ok 393 -192: ok 394 -192: ok 395 -192: ok 396 -192: ok 397 -192: ok 398 -192: ok 399 -192: ok 400 -192: ok 401 -192: ok 402 -192: ok 403 -192: ok 404 -192: ok 405 -192: ok 406 -192: ok 407 -192: ok 408 -192: ok 409 -192: ok 410 -192: ok 411 -192: ok 412 -192: ok 413 -192: ok 414 -192: ok 415 -192: ok 416 -192: ok 417 -192: ok 418 -192: ok 419 -192: ok 420 -192: ok 421 -192: ok 422 -192: ok 423 -192: ok 424 -192: ok 425 -192: ok 426 -192: ok 427 -192: ok 428 -192: ok 429 -192: ok 430 -192: ok 431 -192: ok 432 -192: ok 433 -192: ok 434 -192: ok 435 -192: ok 436 -192: ok 437 -192: ok 438 -192: ok 439 -192: ok 440 -192: ok 441 -192: ok 442 -192: ok 443 -192: ok 444 -192: ok 445 -192: ok 446 -192: ok 447 -192: ok 448 -192: ok 449 -192: ok 450 -192: ok 451 -192: ok 452 -192: ok 453 -192: ok 454 -192: ok 455 -192: ok 456 -192: ok 457 -192: ok 458 -192: ok 459 -192: ok 460 -192: ok 461 -192: ok 462 -192: ok 463 -192: ok 464 -192: ok 465 -192: ok 466 -192: ok 467 -192: ok 468 -192: ok 469 -192: ok 470 -192: ok 471 -192: ok 472 -192: ok 473 -192: ok 474 -192: ok 475 -192: ok 476 -192: ok 477 -192: ok 478 -192: ok 479 -192: ok 480 -192: ok 481 -192: ok 482 -192: ok 483 -192: ok 484 -192: ok 485 -192: ok 486 -192: ok 487 -192: ok 488 -192: ok 489 -192: ok 490 -192: ok 491 -192: ok 492 -192: ok 493 -192: ok 494 -192: ok 495 -192: ok 496 -192: ok 497 -192: ok 498 -192: ok 499 -192: ok 500 -192: ok 501 -192: ok 502 -192: ok 503 -192: ok 504 -192: ok 505 -192: ok 506 -192: ok 507 -192: ok 508 -192: ok 509 -192: ok 510 -192: ok 511 -192: ok 512 -192: ok 513 -192: ok 514 -192: ok 515 -192: ok 516 -192: ok 517 -192: ok 518 -192: ok 519 -192: ok 520 -192: ok 521 -192: ok 522 -192: ok 523 -192: ok 524 -192: ok 525 -192: ok 526 -192: ok 527 -192: ok 528 -192: ok 529 -192: ok 530 -192: ok 531 -192: ok 532 -192: ok 533 -192: ok 534 -192: ok 535 -192: ok 536 -192: ok 537 -192: ok 538 -192: ok 539 -192: ok 540 -192: ok 541 -192: ok 542 -192: ok 543 -192: ok 544 -192: ok 545 -192: ok 546 -192: ok 547 -192: ok 548 -192: ok 549 -192: ok 550 -192: ok 551 -192: ok 552 -192: ok 553 -192: ok 554 -192: ok 555 -192: ok 556 -192: ok 557 -192: ok 558 -192: ok 559 -192: ok 560 -192: ok 561 -192: ok 562 -192: ok 563 -192: ok 564 -192: ok 565 -192: ok 566 -192: ok 567 -192: ok 568 -192: ok 569 -192: ok 570 -192: ok 571 -192: ok 572 -192: ok 573 -192: ok 574 -192: ok 575 -192: ok 576 -192: ok 577 -192: ok 578 -192: ok 579 -192: ok 580 -192: ok 581 -192: ok 582 -192: ok 583 -192: ok 584 -192: ok 585 -192: ok 586 -192: ok 587 -192: ok 588 -192: ok 589 -192: ok 590 -192: ok 591 -192: ok 592 -192: ok 593 -192: ok 594 -192: ok 595 -192: ok 596 -192: ok 597 -192: ok 598 -192: ok 599 -192: ok 600 -192: ok 601 -192: ok 602 -192: ok 603 -192: ok 604 -192: ok 605 -192: ok 606 -192: ok 607 -192: ok 608 -192: ok 609 -192: ok 610 -192: ok 611 -192: ok 612 -192: ok 613 -192: ok 614 -192: ok 615 -192: ok 616 -192: ok 617 -192: ok 618 -192: ok 619 -192: ok 620 -192: ok 621 -192: ok 622 -192: ok 623 -192: ok 624 -192: ok 625 -192: ok 626 -192: ok 627 -192: ok 628 -192: ok 629 -192: ok 630 -192: ok 631 -192: ok 632 -192: ok 633 -192: ok 634 -192: ok 635 -192: ok 636 -192: ok 637 -192: ok 638 -192: ok 639 -192: ok 640 -192: ok 641 -192: ok 642 -192: ok 643 -192: ok 644 -192: ok 645 -192: ok 646 -192: ok 647 -192: ok 648 -192: ok 649 -192: ok 650 -192: ok 651 -192: ok 652 -192: ok 653 -192: ok 654 -192: ok 655 -192: ok 656 -192: ok 657 -192: ok 658 -192: ok 659 -192: ok 660 -192: ok 661 -192: ok 662 -192: ok 663 -192: ok 664 -192: ok 665 -192: ok 666 -192: ok 667 -192: ok 668 -192: ok 669 -192: ok 670 -192: ok 671 -192: ok 672 -192: ok 673 -192: ok 674 -192: ok 675 -192: ok 676 -192: ok 677 -192: ok 678 -192: ok 679 -192: ok 680 -192: ok 681 -192: ok 682 -192: ok 683 -192: ok 684 -192: ok 685 -192: ok 686 -192: ok 687 -192: ok 688 -192: ok 689 -192: ok 690 -192: ok 691 -192: ok 692 -192: ok 693 -192: ok 694 -192: ok 695 -192: ok 696 -192: ok 697 -192: ok 698 -192: ok 699 -192: ok 700 -192: ok 701 -192: ok 702 -192: ok 703 -192: ok 704 -192: ok 705 -192: ok 706 -192: ok 707 -192: ok 708 -192: ok 709 -192: ok 710 -192: ok 711 -192: ok 712 -192: ok 713 -192: ok 714 -192: ok 715 -192: ok 716 -192: ok 717 -192: ok 718 -192: ok 719 -192: ok 720 -192: ok 721 -192: ok 722 -192: ok 723 -192: ok 724 -192: ok 725 -192: ok 726 -192: ok 727 -192: ok 728 -192: ok 729 -192: ok 730 -192: ok 731 -192: ok 732 -192: ok 733 -192: ok 734 -192: ok 735 -192: ok 736 -192: ok 737 -192: ok 738 -192: ok 739 -192: ok 740 -192: ok 741 -192: ok 742 -192: ok 743 -192: ok 744 -192: ok 745 -192: ok 746 -192: ok 747 -192: ok 748 -192: ok 749 -192: ok 750 -192: ok 751 -192: ok 752 -192: ok 753 -192: ok 754 -192: ok 755 -192: ok 756 -192: ok 757 -192: ok 758 -192: ok 759 -192: ok 760 -192: ok 761 -192: ok 762 -192: ok 763 -192: ok 764 -192: ok 765 -192: ok 766 -192: ok 767 -192: ok 768 -192: ok 769 -192: ok 770 -192: ok 771 -192: ok 772 -192: ok 773 -192: ok 774 -192: ok 775 -192: ok 776 -192: ok 777 -192: ok 778 -192: ok 779 -192: ok 780 -192: ok 781 -192: ok 782 -192: ok 783 -192: ok 784 -192: ok 785 -192: ok 786 -192: ok 787 -192: ok 788 -192: ok 789 -192: ok 790 -192: ok 791 -192: ok 792 -192: ok 793 -192: ok 794 -192: ok 795 -192: ok 796 -192: ok 797 -192: ok 798 -192: ok 799 -192: ok 800 -192: ok 801 -192: ok 802 -192: ok 803 -192: ok 804 -192: ok 805 -192: ok 806 -192: ok 807 -192: ok 808 -192: ok 809 -192: ok 810 -192: ok 811 -192: ok 812 -192: ok 813 -192: ok 814 -192: ok 815 -192: ok 816 -192: ok 817 -192: ok 818 -192: ok 819 -192: ok 820 -192: ok 821 -192: ok 822 -192: ok 823 -192: ok 824 -192: ok 825 -192: ok 826 -192: ok 827 -192: ok 828 -192: ok 829 -192: ok 830 -192: ok 831 -192: ok 832 -192: ok 833 -192: ok 834 -192: ok 835 -192: ok 836 -192: ok 837 -192: ok 838 -192: ok 839 -192: ok 840 -192: ok 841 -192: ok 842 -192: ok 843 -192: ok 844 -192: ok 845 -192: ok 846 -192: ok 847 -192: ok 848 -192: ok 849 -192: ok 850 -192: ok 851 -192: ok 852 -192: ok 853 -192: ok 854 -192: ok 855 -192: ok 856 -192: ok 857 -192: ok 858 -192: ok 859 -192: ok 860 -192: ok 861 -192: ok 862 -192: ok 863 -192: ok 864 -192: ok 865 -192: ok 866 -192: ok 867 -192: ok 868 -192: ok 869 -192: ok 870 -192: ok 871 -192: ok 872 -192: ok 873 -192: ok 874 -192: ok 875 -192: ok 876 -192: ok 877 -192: ok 878 -192: ok 879 -192: ok 880 -192: ok 881 -192: ok 882 -192: ok 883 -192: ok 884 -192: ok 885 -192: ok 886 -192: ok 887 -192: ok 888 -192: ok 889 -192: ok 890 -192: ok 891 -192: ok 892 -192: ok 893 -192: ok 894 -192: ok 895 -192: ok 896 -192: ok 897 -192: ok 898 -192: ok 899 -192: ok 900 -192: ok 901 -192: ok 902 -192: ok 903 -192: ok 904 -192: ok 905 -192: ok 906 -192: ok 907 -192: ok 908 -192: ok 909 -192: ok 910 -192: ok 911 -192: ok 912 -192: ok 913 -192: ok 914 -192: ok 915 -192: ok 916 -192: ok 917 -192: ok 918 -192: ok 919 -192: ok 920 -192: ok 921 -192: ok 922 -192: ok 923 -192: ok 924 -192: ok 925 -192: ok 926 -192: ok 927 -192: ok 928 -192: ok 929 -192: ok 930 -192: ok 931 -192: ok 932 -192: ok 933 -192: ok 934 -192: ok 935 -192: ok 936 -192: ok 937 -192: ok 938 -192: ok 939 -192: ok 940 -192: ok 941 -192: ok 942 -192: ok 943 -192: ok 944 -192: ok 945 -192: ok 946 -192: ok 947 -192: ok 948 -192: ok 949 -192: ok 950 -192: ok 951 -192: ok 952 -192: ok 953 -192: ok 954 -192: ok 955 -192: ok 956 -192: ok 957 -192: ok 958 -192: ok 959 -192: ok 960 -192: ok 961 -192: ok 962 -192: ok 963 -192: ok 964 -192: ok 965 -192: ok 966 -192: ok 967 -192: ok 968 -192: ok 969 -192: ok 970 -192: ok 971 -192: ok 972 -192: ok 973 -192: ok 974 -192: ok 975 -192: ok 976 -192: ok 977 -192: ok 978 -192: ok 979 -192: ok 980 -192: ok 981 -192: ok 982 -192: ok 983 -192: ok 984 -192: ok 985 -192: ok 986 -192: ok 987 -192: ok 988 -192: ok 989 -192: ok 990 -192: ok 991 -192: ok 992 -192: ok 993 -192: ok 994 -192: ok 995 -192: ok 996 -192: ok 997 -192: ok 998 -192: ok 999 -192: ok 1000 -192: ok 1001 -192: ok 1002 -192: ok 1003 -192: ok 1004 -192: ok 1005 -192: ok 1006 -192: ok 1007 -192: ok 1008 -192: ok 1009 -192: ok 1010 -192: ok 1011 -192: ok 1012 -192: ok 1013 -192: ok 1014 -192: ok 1015 -192: ok 1016 -192: ok 1017 -192: ok 1018 -192: ok 1019 -192: ok 1020 -192: ok 1021 -192: ok 1022 -192: ok 1023 -192: ok 1024 -192: ok 1025 -192: ok 1026 -192: ok 1027 -192: ok 1028 -192: ok 1029 -192: ok 1030 -192: ok 1031 -192: ok 1032 -192: ok 1033 -192: ok 1034 -192: ok 1035 -192: ok 1036 -192: ok 1037 -192: ok 1038 -192: ok 1039 -192: ok 1040 -192: ok 1041 -192: ok 1042 -192: ok 1043 -192: ok 1044 -192: ok 1045 -192: ok 1046 -192: ok 1047 -192: ok 1048 -192: ok 1049 -192: ok 1050 -192: ok 1051 -192: ok 1052 -192: ok 1053 -192: ok 1054 -192: ok 1055 -192: ok 1056 -192: ok 1057 -192: ok 1058 -192: ok 1059 -192: ok 1060 -192: ok 1061 -192: ok 1062 -192: ok 1063 -192: ok 1064 -192: ok 1065 -192: ok 1066 -192: ok 1067 -192: ok 1068 -192: ok 1069 -192: ok 1070 -192: ok 1071 -192: ok 1072 -192: ok 1073 -192: ok 1074 -192: ok 1075 -192: ok 1076 -192: ok 1077 -192: ok 1078 -192: ok 1079 -192: ok 1080 -192: ok 1081 -192: ok 1082 -192: ok 1083 -192: ok 1084 -192: ok 1085 -192: ok 1086 -192: ok 1087 -192: ok 1088 -192: ok 1089 -192: ok 1090 -192: ok 1091 -192: ok 1092 -192: ok 1093 -192: ok 1094 -192: ok 1095 -192: ok 1096 -192: ok 1097 -192: ok 1098 -192: ok 1099 -192: ok 1100 -192: ok 1101 -192: ok 1102 -192: ok 1103 -192: ok 1104 -192: ok 1105 -192: ok 1106 -192: ok 1107 -192: ok 1108 -192: ok 1109 -192: ok 1110 -192: ok 1111 -192: ok 1112 -192: ok 1113 -192: ok 1114 -192: ok 1115 -192: ok 1116 -192: ok 1117 -192: ok 1118 -192: ok 1119 -192: ok 1120 -192: ok 1121 -192: ok 1122 -192: ok 1123 -192: ok 1124 -192: ok 1125 -192: ok 1126 -192: ok 1127 -192: ok 1128 -192: ok 1129 -192: ok 1130 -192: ok 1131 -192: ok 1132 -192: ok 1133 -192: ok 1134 -192: ok 1135 -192: ok 1136 -192: ok 1137 -192: ok 1138 -192: ok 1139 -192: ok 1140 -192: ok 1141 -192: ok 1142 -192: ok 1143 -192: ok 1144 -192: ok 1145 -192: ok 1146 -192: ok 1147 -192: ok 1148 -192: ok 1149 -192: ok 1150 -192: ok 1151 -192: ok 1152 -192: ok 1153 -192: ok 1154 -192: ok 1155 -192: ok 1156 -192: ok 1157 -192: ok 1158 -192: ok 1159 -192: ok 1160 -192: ok 1161 -192: ok 1162 -192: ok 1163 -192: ok 1164 -192: ok 1165 -192: ok 1166 -192: ok 1167 -192: ok 1168 -192: ok 1169 -192: ok 1170 -192: ok 1171 -192: ok 1172 -192: ok 1173 -192: ok 1174 -192: ok 1175 -192: ok 1176 -192: ok 1177 -192: ok 1178 -192: ok 1179 -192: ok 1180 -192: ok 1181 -192: ok 1182 -192: ok 1183 -192: ok 1184 -192: ok 1185 -192: ok 1186 -192: ok 1187 -192: ok 1188 -192: ok 1189 -192: ok 1190 -192: ok 1191 -192: ok 1192 -192: ok 1193 -192: ok 1194 -192: ok 1195 -192: ok 1196 -192: ok 1197 -192: ok 1198 -192: ok 1199 -192: ok 1200 -192: ok 1201 -192: ok 1202 -192: ok 1203 -192: ok 1204 -192: ok 1205 -192: ok 1206 -192: ok 1207 -192: ok 1208 -192: ok 1209 -192: ok 1210 -192: ok 1211 -192: ok 1212 -192: ok 1213 -192: ok 1214 -192: ok 1215 -192: ok 1216 -192: ok 1217 -192: ok 1218 -192: ok 1219 -192: ok 1220 -192: ok 1221 -192: ok 1222 -192: ok 1223 -192: ok 1224 -192: ok 1225 -192: ok 1226 -192: ok 1227 -192: ok 1228 -192: ok 1229 -192: ok 1230 -192: ok 1231 -192: ok 1232 -192: ok 1233 -192: ok 1234 -192: ok 1235 -192: ok 1236 -192: ok 1237 -192: ok 1238 -192: ok 1239 -192: ok 1240 -192: ok 1241 -192: ok 1242 -192: ok 1243 -192: ok 1244 -192: ok 1245 -192: ok 1246 -192: ok 1247 -192: ok 1248 -192: ok 1249 -192: ok 1250 -192: ok 1251 -192: ok 1252 -192: ok 1253 -192: ok 1254 -192: ok 1255 -192: ok 1256 -192: ok 1257 -192: ok 1258 -192: ok 1259 -192: ok 1260 -192: ok 1261 -192: ok 1262 -192: ok 1263 -192: ok 1264 -192: ok 1265 -192: ok 1266 -192: ok 1267 -192: ok 1268 -192: ok 1269 -192: ok 1270 -192: ok 1271 -192: ok 1272 -192: ok 1273 -192: ok 1274 -192: ok 1275 -192: ok 1276 -192: ok 1277 -192: ok 1278 -192: ok 1279 -192: ok 1280 -192: ok 1281 -192: ok 1282 -192: ok 1283 -192: ok 1284 -192: ok 1285 -192: ok 1286 -192: ok 1287 -192: ok 1288 -192: ok 1289 -192: ok 1290 -192: ok 1291 -192: ok 1292 -192: ok 1293 -192: ok 1294 -192: ok 1295 -192: ok 1296 -192: ok 1297 -192: ok 1298 -192: ok 1299 -192: ok 1300 -192: ok 1301 -192: ok 1302 -192: ok 1303 -192: ok 1304 -192: ok 1305 -192: ok 1306 -192: ok 1307 -192: ok 1308 -192: ok 1309 -192: ok 1310 -192: ok 1311 -192: ok 1312 -192: ok 1313 -192: ok 1314 -192: ok 1315 -192: ok 1316 -192: ok 1317 -192: ok 1318 -192: ok 1319 -192: ok 1320 -192: ok 1321 -192: ok 1322 -192: ok 1323 -192: ok 1324 -192: ok 1325 -192: ok 1326 -192: ok 1327 -192: ok 1328 -192: ok 1329 -192: ok 1330 -192: ok 1331 -192: ok 1332 -192: ok 1333 -192: ok 1334 -192: ok 1335 -192: ok 1336 -192: ok 1337 -192: ok 1338 -192: ok 1339 -192: ok 1340 -192: ok 1341 -192: ok 1342 -192: 1..1342 -176/229 Test #188: test_formula_1 ................... Passed 1.81 sec -177/229 Test #193: test_logp_psa_1 .................. Passed 1.51 sec -178/229 Test #195: test_math_2 ...................... Passed 1.50 sec -test 196 - Start 196: test_math_3 - -196: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" -196: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -196: Environment variables: -196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -196: Test timeout computed to be: 1500 -test 197 - Start 197: test_math_4 - -197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" -197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -197: Environment variables: -197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -197: Test timeout computed to be: 1500 -test 198 - Start 198: test_mol_1 - -198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" -198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -198: Environment variables: -198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -198: Test timeout computed to be: 1500 -178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) -178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) -178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) -178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) -178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) -178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) -178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) -178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) -178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) -178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) -178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) -178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) -178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) -178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) -178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) -178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) -178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) -178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) -178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) -178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) -178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) -178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) -178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) -178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) -178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) -178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) -178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) -178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) -178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) -178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) -178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) -178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) -178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) -178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) -178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) -178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) -178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) -178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) -178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) -178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) -178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) -178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) -178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) -178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) -178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) -178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) -178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) -178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) -178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) -178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) -178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) -178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) -178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) -178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) -178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) -178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) -178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) -178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) -178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) -178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) -178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) -178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) -178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) -178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) -178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) -178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) -178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) -178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) -178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) -178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) -178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) -178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) -178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) -178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) -178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) -178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) -178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) -178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) -178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) -178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) -178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7y_ppg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8d_clw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8i_5ni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9b_ibg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9t_ine.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1map_ket.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1maq_pgu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mau_ltn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbb_eeb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbx_ybt.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbz_iot.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mc1_pcx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1md2_233.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdl_smn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdr_apg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me6_ivs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me7_rvp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1men_gar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mes_dmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mfp_idn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mg0_dfb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mk5_btn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mkv_gel.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mlz_tza.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmb_bat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmp_rss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmq_rrs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmr_srs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn7_abt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn9_rtp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mo9_kpc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mog_rbf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mos_agp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq5_xlc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq6_xld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqd_shi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqg_iwd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqh_bwd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqj_hwd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrk_fmc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrs_5hu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mts_bx3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mv9_hxa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvn_pco.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvt_dtm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mx5_htq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mxc_abp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzc_bne.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzn_bm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzs_669.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0t_at1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0u_so1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1e_nde.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1h_ch1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1m_a3m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n20_3ag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n22_7a8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n23_2bn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n24_bp2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2b_apc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2i_paj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2j_paf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2v_bdi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n38_u3h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n46_pfa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4g_pyz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4p_grg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4q_mgm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5j_tyd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5m_gmn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5r_prm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5x_tei.sdf -179/229 Test #194: test_math_1 ...................... Passed 1.61 sec -185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) -185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) -185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) -185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) -185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) -185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) -185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) -185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 16 # gradients -185: ok 17 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) -185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) -185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) -185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) -185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) -185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) -185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) -185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) -185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) -185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) -185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) -180/229 Test #174: test_charge_mmff94_1 ............. Passed 2.18 sec -177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) -177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) -177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) -177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) -177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) -177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) -177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) -177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) -177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) -177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) -177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) -177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) -177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) -177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) -177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) -177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) -177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) -177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) -177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) -177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) -177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) -177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) -177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) -177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) -177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) -177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) -177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) -177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) -177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) -177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) -177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) -177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) -177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) -177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) -177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) -177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) -177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) -177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) -177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) -177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) -177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) -177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) -177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) -177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) -177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) -177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) -177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) -177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) -177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) -177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) -177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) -177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) -177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) -177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) -177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) -177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) -177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) -177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) -177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) -177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) -177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) -177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) -177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) -177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) -177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) -177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) -177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) -177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) -177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) -177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) -177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) -177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) -177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00) -177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01) -177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01) -177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00) -177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00) -177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00) -177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01) -177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01) -177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00) -177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00) -177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09) -177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08) -177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12) -177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00) -177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00) -177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08) -177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06) -177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01) -177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00) -177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00) -177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07) -177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00) -177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03) -177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07) -177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00) -177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00) -177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00) -177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11) -177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01) -177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00) -177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) -177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) -177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) -181/229 Test #192: test_iterators_1 ................. Passed 1.66 sec -180: ok 1 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : cudpas.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -183: ok 1 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: ok 1 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -196: # math: repeating each test 1000 times -196: # Testing MMFF94 Force Field... -196: # math: entering testInversion -196: ok 1 -196: ok 2 -196: ok 3 -196: ok 4 -196: ok 5 -196: ok 6 -196: ok 7 -196: ok 8 -196: ok 9 -196: ok 10 -196: ok 11 -196: ok 12 -196: ok 13 -196: ok 14 -196: ok 15 -196: ok 16 -196: ok 17 -196: ok 18 -196: ok 19 -196: ok 20 -196: ok 21 -196: ok 22 -196: ok 23 -196: ok 24 -196: ok 25 -196: ok 26 -196: ok 27 -196: ok 28 -196: ok 29 -196: ok 30 -196: ok 31 -196: ok 32 -196: ok 33 -196: ok 34 -196: ok 35 -196: ok 36 -196: ok 37 -196: ok 38 -196: ok 39 -196: ok 40 -196: ok 41 -196: ok 42 -196: ok 43 -196: ok 44 -196: ok 45 -196: ok 46 -196: ok 47 -196: ok 48 -196: ok 49 -196: ok 50 -196: ok 51 -196: ok 52 -196: ok 53 -196: ok 54 -196: ok 55 -196: ok 56 -196: ok 57 -196: ok 58 -196: ok 59 -196: ok 60 -196: ok 61 -196: ok 62 -196: ok 63 -196: ok 64 -196: ok 65 -196: ok 66 -196: ok 67 -196: ok 68 -196: ok 69 -196: ok 70 -196: ok 71 -196: ok 72 -196: ok 73 -196: ok 74 -196: ok 75 -196: ok 76 -196: ok 77 -196: ok 78 -196: ok 79 -196: ok 80 -196: ok 81 -196: ok 82 -196: ok 83 -196: ok 84 -196: ok 85 -196: ok 86 -196: ok 87 -196: ok 88 -196: ok 89 -196: ok 90 -196: ok 91 -196: ok 92 -196: ok 93 -196: ok 94 -196: ok 95 -196: ok 96 -196: ok 97 -196: ok 98 -196: ok 99 -196: ok 100 -196: ok 101 -196: ok 102 -196: ok 103 -196: ok 104 -196: ok 105 -196: ok 106 -196: ok 107 -196: ok 108 -196: ok 109 -196: ok 110 -196: ok 111 -196: ok 112 -196: ok 113 -196: ok 114 -196: ok 115 -196: ok 116 -196: ok 117 -196: ok 118 -196: ok 119 -196: ok 120 -196: ok 121 -196: ok 122 -196: ok 123 -196: ok 124 -196: ok 125 -196: ok 126 -196: ok 127 -196: ok 128 -196: ok 129 -196: ok 130 -196: ok 131 -196: ok 132 -196: ok 133 -196: ok 134 -196: ok 135 -196: ok 136 -196: ok 137 -196: ok 138 -196: ok 139 -196: ok 140 -196: ok 141 -196: ok 142 -196: ok 143 -196: ok 144 -196: ok 145 -196: ok 146 -196: ok 147 -196: ok 148 -196: ok 149 -196: ok 150 -196: ok 151 -196: ok 152 -196: ok 153 -196: ok 154 -196: ok 155 -196: ok 156 -196: ok 157 -196: ok 158 -196: ok 159 -196: ok 160 -196: ok 161 -196: ok 162 -196: ok 163 -196: ok 164 -196: ok 165 -196: ok 166 -196: ok 167 -196: ok 168 -196: ok 169 -196: ok 170 -196: ok 171 -196: ok 172 -196: ok 173 -196: ok 174 -196: ok 175 -196: ok 176 -196: ok 177 -196: ok 178 -196: ok 179 -196: ok 180 -196: ok 181 -196: ok 182 -196: ok 183 -196: ok 184 -196: ok 185 -196: ok 186 -196: ok 187 -196: ok 188 -196: ok 189 -196: ok 190 -196: ok 191 -196: ok 192 -196: ok 193 -196: ok 194 -196: ok 195 -196: ok 196 -196: ok 197 -196: ok 198 -196: ok 199 -196: ok 200 -196: ok 201 -196: ok 202 -196: ok 203 -196: ok 204 -196: ok 205 -196: ok 206 -196: ok 207 -196: ok 208 -196: ok 209 -196: ok 210 -196: ok 211 -196: ok 212 -196: ok 213 -196: ok 214 -196: ok 215 -196: ok 216 -196: ok 217 -196: ok 218 -196: ok 219 -196: ok 220 -196: ok 221 -196: ok 222 -196: ok 223 -196: ok 224 -196: ok 225 -196: ok 226 -196: ok 227 -196: ok 228 -196: ok 229 -196: ok 230 -196: ok 231 -196: ok 232 -196: ok 233 -196: ok 234 -196: ok 235 -196: ok 236 -196: ok 237 -196: ok 238 -196: ok 239 -196: ok 240 -196: ok 241 -196: ok 242 -196: ok 243 -196: ok 244 -196: ok 245 -196: ok 246 -196: ok 247 -196: ok 248 -196: ok 249 -196: ok 250 -196: ok 251 -196: ok 252 -196: ok 253 -196: ok 254 -196: ok 255 -196: ok 256 -196: ok 257 -196: ok 258 -196: ok 259 -196: ok 260 -196: ok 261 -196: ok 262 -196: ok 263 -196: ok 264 -196: ok 265 -196: ok 266 -196: ok 267 -196: ok 268 -196: ok 269 -196: ok 270 -196: ok 271 -196: ok 272 -196: ok 273 -196: ok 274 -196: ok 275 -196: ok 276 -196: ok 277 -196: ok 278 -196: ok 279 -196: ok 280 -196: ok 281 -196: ok 282 -196: ok 283 -196: ok 284 -196: ok 285 -196: ok 286 -196: ok 287 -196: ok 288 -196: ok 289 -196: ok 290 -196: ok 291 -196: ok 292 -196: ok 293 -196: ok 294 -196: ok 295 -196: ok 296 -196: ok 297 -196: ok 298 -196: ok 299 -196: ok 300 -196: ok 301 -196: ok 302 -196: ok 303 -196: ok 304 -196: ok 305 -196: ok 306 -196: ok 307 -196: ok 308 -196: ok 309 -196: ok 310 -196: ok 311 -196: ok 312 -196: ok 313 -196: ok 314 -196: ok 315 -196: ok 316 -196: ok 317 -196: ok 318 -196: ok 319 -196: ok 320 -196: ok 321 -196: ok 322 -196: ok 323 -196: ok 324 -196: ok 325 -196: ok 326 -196: ok 327 -196: ok 328 -196: ok 329 -196: ok 330 -196: ok 331 -196: ok 332 -196: ok 333 -196: ok 334 -196: ok 335 -196: ok 336 -196: ok 337 -196: ok 338 -196: ok 339 -196: ok 340 -196: ok 341 -196: ok 342 -196: ok 343 -196: ok 344 -196: ok 345 -196: ok 346 -196: ok 347 -196: ok 348 -196: ok 349 -196: ok 350 -196: ok 351 -196: ok 352 -196: ok 353 -196: ok 354 -196: ok 355 -196: ok 356 -196: ok 357 -196: ok 358 -196: ok 359 -196: ok 360 -196: ok 361 -196: ok 362 -196: ok 363 -196: ok 364 -196: ok 365 -196: ok 366 -196: ok 367 -196: ok 368 -196: ok 369 -196: ok 370 -196: ok 371 -196: ok 372 -196: ok 373 -196: ok 374 -196: ok 375 -196: ok 376 -196: ok 377 -196: ok 378 -196: ok 379 -196: ok 380 -196: ok 381 -196: ok 382 -196: ok 383 -196: ok 384 -196: ok 385 -196: ok 386 -196: ok 387 -196: ok 388 -196: ok 389 -196: ok 390 -196: ok 391 -196: ok 392 -196: ok 393 -196: ok 394 -196: ok 395 -196: ok 396 -196: ok 397 -196: ok 398 -196: ok 399 -196: ok 400 -196: ok 401 -196: ok 402 -196: ok 403 -196: ok 404 -196: ok 405 -196: ok 406 -196: ok 407 -196: ok 408 -196: ok 409 -196: ok 410 -196: ok 411 -196: ok 412 -196: ok 413 -196: ok 414 -196: ok 415 -196: ok 416 -196: ok 417 -196: ok 418 -196: ok 419 -196: ok 420 -196: ok 421 -196: ok 422 -196: ok 423 -196: ok 424 -196: ok 425 -196: ok 426 -196: ok 427 -196: ok 428 -196: ok 429 -196: ok 430 -196: ok 431 -196: ok 432 -196: ok 433 -196: ok 434 -196: ok 435 -196: ok 436 -196: ok 437 -196: ok 438 -196: ok 439 -196: ok 440 -196: ok 441 -196: ok 442 -196: ok 443 -196: ok 444 -196: ok 445 -196: ok 446 -196: ok 447 -196: ok 448 -196: ok 449 -196: ok 450 -196: ok 451 -196: ok 452 -196: ok 453 -196: ok 454 -196: ok 455 -196: ok 456 -196: ok 457 -196: ok 458 -196: ok 459 -196: ok 460 -196: ok 461 -196: ok 462 -196: ok 463 -196: ok 464 -196: ok 465 -196: ok 466 -196: ok 467 -196: ok 468 -196: ok 469 -196: ok 470 -196: ok 471 -196: ok 472 -196: ok 473 -196: ok 474 -196: ok 475 -196: ok 476 -196: ok 477 -196: ok 478 -196: ok 479 -196: ok 480 -196: ok 481 -196: ok 482 -196: ok 483 -196: ok 484 -196: ok 485 -196: ok 486 -196: ok 487 -196: ok 488 -196: ok 489 -196: ok 490 -196: ok 491 -196: ok 492 -196: ok 493 -196: ok 494 -196: ok 495 -196: ok 496 -196: ok 497 -196: ok 498 -196: ok 499 -196: ok 500 -196: ok 501 -196: ok 502 -196: ok 503 -196: ok 504 -196: ok 505 -196: ok 506 -196: ok 507 -196: ok 508 -196: ok 509 -196: ok 510 -196: ok 511 -196: ok 512 -196: ok 513 -196: ok 514 -196: ok 515 -196: ok 516 -196: ok 517 -196: ok 518 -196: ok 519 -196: ok 520 -196: ok 521 -196: ok 522 -196: ok 523 -196: ok 524 -196: ok 525 -196: ok 526 -196: ok 527 -196: ok 528 -196: ok 529 -196: ok 530 -196: ok 531 -196: ok 532 -196: ok 533 -196: ok 534 -196: ok 535 -196: ok 536 -196: ok 537 -196: ok 538 -196: ok 539 -196: ok 540 -196: ok 541 -196: ok 542 -196: ok 543 -196: ok 544 -196: ok 545 -196: ok 546 -196: ok 547 -196: ok 548 -196: ok 549 -196: ok 550 -196: ok 551 -196: ok 552 -196: ok 553 -196: ok 554 -196: ok 555 -196: ok 556 -196: ok 557 -196: ok 558 -196: ok 559 -196: ok 560 -196: ok 561 -196: ok 562 -196: ok 563 -196: ok 564 -196: ok 565 -196: ok 566 -196: ok 567 -196: ok 568 -196: ok 569 -196: ok 570 -196: ok 571 -196: ok 572 -196: ok 573 -196: ok 574 -196: ok 575 -196: ok 576 -196: ok 577 -196: ok 578 -196: ok 579 -196: ok 580 -196: ok 581 -196: ok 582 -196: ok 583 -196: ok 584 -196: ok 585 -196: ok 586 -196: ok 587 -196: ok 588 -196: ok 589 -196: ok 590 -196: ok 591 -196: ok 592 -196: ok 593 -196: ok 594 -196: ok 595 -196: ok 596 -196: ok 597 -196: ok 598 -196: ok 599 -196: ok 600 -196: ok 601 -196: ok 602 -196: ok 603 -196: ok 604 -196: ok 605 -196: ok 606 -196: ok 607 -196: ok 608 -196: ok 609 -196: ok 610 -196: ok 611 -196: ok 612 -196: ok 613 -196: ok 614 -196: ok 615 -196: ok 616 -196: ok 617 -196: ok 618 -196: ok 619 -196: ok 620 -196: ok 621 -196: ok 622 -196: ok 623 -196: ok 624 -196: ok 625 -196: ok 626 -196: ok 627 -196: ok 628 -196: ok 629 -196: ok 630 -196: ok 631 -196: ok 632 -196: ok 633 -196: ok 634 -196: ok 635 -196: ok 636 -196: ok 637 -196: ok 638 -196: ok 639 -196: ok 640 -196: ok 641 -196: ok 642 -196: ok 643 -196: ok 644 -196: ok 645 -196: ok 646 -196: ok 647 -196: ok 648 -196: ok 649 -196: ok 650 -196: ok 651 -196: ok 652 -196: ok 653 -196: ok 654 -196: ok 655 -196: ok 656 -196: ok 657 -196: ok 658 -196: ok 659 -196: ok 660 -196: ok 661 -196: ok 662 -196: ok 663 -196: ok 664 -196: ok 665 -196: ok 666 -196: ok 667 -196: ok 668 -196: ok 669 -196: ok 670 -196: ok 671 -196: ok 672 -196: ok 673 -196: ok 674 -196: ok 675 -196: ok 676 -196: ok 677 -196: ok 678 -196: ok 679 -196: ok 680 -196: ok 681 -196: ok 682 -196: ok 683 -196: ok 684 -196: ok 685 -196: ok 686 -196: ok 687 -196: ok 688 -196: ok 689 -196: ok 690 -196: ok 691 -196: ok 692 -196: ok 693 -196: ok 694 -196: ok 695 -196: ok 696 -196: ok 697 -196: ok 698 -196: ok 699 -196: ok 700 -196: ok 701 -196: ok 702 -196: ok 703 -196: ok 704 -196: ok 705 -196: ok 706 -196: ok 707 -196: ok 708 -196: ok 709 -196: ok 710 -196: ok 711 -196: ok 712 -196: ok 713 -196: ok 714 -196: ok 715 -196: ok 716 -196: ok 717 -196: ok 718 -196: ok 719 -196: ok 720 -196: ok 721 -196: ok 722 -196: ok 723 -196: ok 724 -196: ok 725 -196: ok 726 -196: ok 727 -196: ok 728 -196: ok 729 -196: ok 730 -196: ok 731 -196: ok 732 -196: ok 733 -196: ok 734 -196: ok 735 -196: ok 736 -196: ok 737 -196: ok 738 -196: ok 739 -196: ok 740 -196: ok 741 -196: ok 742 -196: ok 743 -196: ok 744 -196: ok 745 -196: ok 746 -196: ok 747 -196: ok 748 -196: ok 749 -196: ok 750 -196: ok 751 -196: ok 752 -196: ok 753 -196: ok 754 -196: ok 755 -196: ok 756 -196: ok 757 -196: ok 758 -196: ok 759 -196: ok 760 -196: ok 761 -196: ok 762 -196: ok 763 -196: ok 764 -196: ok 765 -196: ok 766 -196: ok 767 -196: ok 768 -196: ok 769 -196: ok 770 -196: ok 771 -196: ok 772 -196: ok 773 -196: ok 774 -196: ok 775 -196: ok 776 -196: ok 777 -196: ok 778 -196: ok 779 -196: ok 780 -196: ok 781 -196: ok 782 -196: ok 783 -196: ok 784 -196: ok 785 -196: ok 786 -196: ok 787 -196: ok 788 -196: ok 789 -196: ok 790 -196: ok 791 -196: ok 792 -196: ok 793 -196: ok 794 -196: ok 795 -196: ok 796 -196: ok 797 -196: ok 798 -196: ok 799 -196: ok 800 -196: ok 801 -196: ok 802 -196: ok 803 -196: ok 804 -196: ok 805 -196: ok 806 -196: ok 807 -196: ok 808 -196: ok 809 -196: ok 810 -196: ok 811 -196: ok 812 -196: ok 813 -196: ok 814 -196: ok 815 -196: ok 816 -196: ok 817 -196: ok 818 -196: ok 819 -196: ok 820 -196: ok 821 -196: ok 822 -196: ok 823 -196: ok 824 -196: ok 825 -196: ok 826 -196: ok 827 -196: ok 828 -196: ok 829 -196: ok 830 -196: ok 831 -196: ok 832 -196: ok 833 -196: ok 834 -196: ok 835 -196: ok 836 -196: ok 837 -196: ok 838 -196: ok 839 -196: ok 840 -196: ok 841 -196: ok 842 -196: ok 843 -196: ok 844 -196: ok 845 -196: ok 846 -196: ok 847 -196: ok 848 -196: ok 849 -196: ok 850 -196: ok 851 -196: ok 852 -196: ok 853 -196: ok 854 -196: ok 855 -196: ok 856 -196: ok 857 -196: ok 858 -196: ok 859 -196: ok 860 -196: ok 861 -196: ok 862 -196: ok 863 -196: ok 864 -196: ok 865 -196: ok 866 -196: ok 867 -196: ok 868 -196: ok 869 -196: ok 870 -196: ok 871 -196: ok 872 -196: ok 873 -196: ok 874 -196: ok 875 -196: ok 876 -196: ok 877 -196: ok 878 -196: ok 879 -196: ok 880 -196: ok 881 -196: ok 882 -196: ok 883 -196: ok 884 -196: ok 885 -196: ok 886 -196: ok 887 -196: ok 888 -196: ok 889 -196: ok 890 -196: ok 891 -196: ok 892 -196: ok 893 -196: ok 894 -196: ok 895 -196: ok 896 -196: ok 897 -196: ok 898 -196: ok 899 -196: ok 900 -196: ok 901 -196: ok 902 -196: ok 903 -196: ok 904 -196: ok 905 -196: ok 906 -196: ok 907 -196: ok 908 -196: ok 909 -196: ok 910 -196: ok 911 -196: ok 912 -196: ok 913 -196: ok 914 -196: ok 915 -196: ok 916 -196: ok 917 -196: ok 918 -196: ok 919 -196: ok 920 -196: ok 921 -196: ok 922 -196: ok 923 -196: ok 924 -196: ok 925 -196: ok 926 -196: ok 927 -196: ok 928 -196: ok 929 -196: ok 930 -196: ok 931 -196: ok 932 -196: ok 933 -196: ok 934 -196: ok 935 -196: ok 936 -196: ok 937 -196: ok 938 -196: ok 939 -196: ok 940 -196: ok 941 -196: ok 942 -196: ok 943 -196: ok 944 -196: ok 945 -196: ok 946 -196: ok 947 -196: ok 948 -196: ok 949 -196: ok 950 -196: ok 951 -196: ok 952 -196: ok 953 -196: ok 954 -196: ok 955 -196: ok 956 -196: ok 957 -196: ok 958 -196: ok 959 -196: ok 960 -196: ok 961 -196: ok 962 -196: ok 963 -196: ok 964 -196: ok 965 -196: ok 966 -196: ok 967 -196: ok 968 -196: ok 969 -196: ok 970 -196: ok 971 -196: ok 972 -196: ok 973 -196: ok 974 -196: ok 975 -196: ok 976 -196: ok 977 -196: ok 978 -196: ok 979 -196: ok 980 -196: ok 981 -196: ok 982 -196: ok 983 -196: ok 984 -196: ok 985 -196: ok 986 -196: ok 987 -196: ok 988 -196: ok 989 -196: ok 990 -196: ok 991 -196: ok 992 -196: ok 993 -196: ok 994 -196: ok 995 -196: ok 996 -196: ok 997 -196: ok 998 -196: ok 999 -196: ok 1000 -196: # math: passed testInversion -196: 1..1000 -196: # math: all tests are successful -197: # math: repeating each test 1000 times -197: # Testing MMFF94 Force Field... -197: # math: entering testEigenvalues -197: ok 1 -197: ok 2 -197: ok 3 -197: ok 4 -197: ok 5 -197: ok 6 -197: ok 7 -197: ok 8 -197: ok 9 -197: ok 10 -197: ok 11 -197: ok 12 -197: ok 13 -197: ok 14 -197: ok 15 -197: ok 16 -197: ok 17 -197: ok 18 -197: ok 19 -197: ok 20 -197: ok 21 -197: ok 22 -197: ok 23 -197: ok 24 -197: ok 25 -197: ok 26 -197: ok 27 -197: ok 28 -197: ok 29 -197: ok 30 -197: ok 31 -197: ok 32 -197: ok 33 -197: ok 34 -197: ok 35 -197: ok 36 -197: ok 37 -197: ok 38 -197: ok 39 -197: ok 40 -197: ok 41 -197: ok 42 -197: ok 43 -197: ok 44 -197: ok 45 -197: ok 46 -197: ok 47 -197: ok 48 -197: ok 49 -197: ok 50 -197: ok 51 -197: ok 52 -197: ok 53 -197: ok 54 -197: ok 55 -197: ok 56 -197: ok 57 -197: ok 58 -197: ok 59 -197: ok 60 -197: ok 61 -197: ok 62 -197: ok 63 -197: ok 64 -197: ok 65 -197: ok 66 -197: ok 67 -197: ok 68 -197: ok 69 -197: ok 70 -197: ok 71 -197: ok 72 -197: ok 73 -197: ok 74 -197: ok 75 -197: ok 76 -197: ok 77 -197: ok 78 -197: ok 79 -197: ok 80 -197: ok 81 -197: ok 82 -197: ok 83 -197: ok 84 -197: ok 85 -197: ok 86 -197: ok 87 -197: ok 88 -197: ok 89 -197: ok 90 -197: ok 91 -197: ok 92 -197: ok 93 -197: ok 94 -197: ok 95 -197: ok 96 -197: ok 97 -197: ok 98 -197: ok 99 -197: ok 100 -197: ok 101 -197: ok 102 -197: ok 103 -197: ok 104 -197: ok 105 -197: ok 106 -197: ok 107 -197: ok 108 -197: ok 109 -197: ok 110 -197: ok 111 -197: ok 112 -197: ok 113 -197: ok 114 -197: ok 115 -197: ok 116 -197: ok 117 -197: ok 118 -197: ok 119 -197: ok 120 -197: ok 121 -197: ok 122 -197: ok 123 -197: ok 124 -197: ok 125 -197: ok 126 -197: ok 127 -197: ok 128 -197: ok 129 -197: ok 130 -197: ok 131 -197: ok 132 -197: ok 133 -197: ok 134 -197: ok 135 -197: ok 136 -197: ok 137 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1128 -197: ok 1129 -197: ok 1130 -197: ok 1131 -197: ok 1132 -197: ok 1133 -197: ok 1134 -197: ok 1135 -197: ok 1136 -197: ok 1137 -197: ok 1138 -197: ok 1139 -197: ok 1140 -197: ok 1141 -197: ok 1142 -197: ok 1143 -197: ok 1144 -197: ok 1145 -197: ok 1146 -197: ok 1147 -197: ok 1148 -197: ok 1149 -197: ok 1150 -197: ok 1151 -197: ok 1152 -197: ok 1153 -197: ok 1154 -197: ok 1155 -197: ok 1156 -197: ok 1157 -197: ok 1158 -197: ok 1159 -197: ok 1160 -197: ok 1161 -197: ok 1162 -197: ok 1163 -197: ok 1164 -197: ok 1165 -197: ok 1166 -197: ok 1167 -197: ok 1168 -197: ok 1169 -197: ok 1170 -197: ok 1171 -197: ok 1172 -197: ok 1173 -197: ok 1174 -197: ok 1175 -197: ok 1176 -197: ok 1177 -197: ok 1178 -197: ok 1179 -197: ok 1180 -197: ok 1181 -197: ok 1182 -197: ok 1183 -197: ok 1184 -197: ok 1185 -197: ok 1186 -197: ok 1187 -197: ok 1188 -197: ok 1189 -197: ok 1190 -197: ok 1191 -197: ok 1192 -197: ok 1193 -197: ok 1194 -197: ok 1195 -197: ok 1196 -197: ok 1197 -197: ok 1198 -197: ok 1199 -197: ok 1200 -197: ok 1201 -197: ok 1202 -197: ok 1203 -197: ok 1204 -197: ok 1205 -197: ok 1206 -197: ok 1207 -197: ok 1208 -197: ok 1209 -197: ok 1210 -197: ok 1211 -197: ok 1212 -197: ok 1213 -197: ok 1214 -197: ok 1215 -197: ok 1216 -197: ok 1217 -197: ok 1218 -197: ok 1219 -197: ok 1220 -197: ok 1221 -197: ok 1222 -197: ok 1223 -197: ok 1224 -197: ok 1225 -197: ok 1226 -197: ok 1227 -197: ok 1228 -197: ok 1229 -197: ok 1230 -197: ok 1231 -197: ok 1232 -197: ok 1233 -197: ok 1234 -197: ok 1235 -197: ok 1236 -197: ok 1237 -197: ok 1238 -197: ok 1239 -197: ok 1240 -197: ok 1241 -197: ok 1242 -197: ok 1243 -197: ok 1244 -197: ok 1245 -197: ok 1246 -197: ok 1247 -197: ok 1248 -197: ok 1249 -197: ok 1250 -197: ok 1251 -197: ok 1252 -197: ok 1253 -197: ok 1254 -197: ok 1255 -197: ok 1256 -197: ok 1257 -197: ok 1258 -197: ok 1259 -197: ok 1260 -197: ok 1261 -197: ok 1262 -197: ok 1263 -197: ok 1264 -197: ok 1265 -197: ok 1266 -197: ok 1267 -197: ok 1268 -197: ok 1269 -197: ok 1270 -197: ok 1271 -197: ok 1272 -197: ok 1273 -197: ok 1274 -197: ok 1275 -197: ok 1276 -197: ok 1277 -197: ok 1278 -197: ok 1279 -197: ok 1280 -197: ok 1281 -197: ok 1282 -197: ok 1283 -197: ok 1284 -197: ok 1285 -197: ok 1286 -197: ok 1287 -197: ok 1288 -197: ok 1289 -197: ok 1290 -197: ok 1291 -197: ok 1292 -197: ok 1293 -197: ok 1294 -197: ok 1295 -197: ok 1296 -197: ok 1297 -197: ok 1298 -197: ok 1299 -197: ok 1300 -197: ok 1301 -197: ok 1302 -197: ok 1303 -197: ok 1304 -197: ok 1305 -197: ok 1306 -197: ok 1307 -197: ok 1308 -197: ok 1309 -197: ok 1310 -197: ok 1311 -197: ok 1312 -197: ok 1313 -197: ok 1314 -197: ok 1315 -197: ok 1316 -197: ok 1317 -197: ok 1318 -197: ok 1319 -197: ok 1320 -197: ok 1321 -197: ok 1322 -197: ok 1323 -197: ok 1324 -197: ok 1325 -197: ok 1326 -197: ok 1327 -197: ok 1328 -197: ok 1329 -197: ok 1330 -197: ok 1331 -197: ok 1332 -197: ok 1333 -197: ok 1334 -197: ok 1335 -197: ok 1336 -197: ok 1337 -197: ok 1338 -197: ok 1339 -197: ok 1340 -197: ok 1341 -197: ok 1342 -197: ok 1343 -197: ok 1344 -197: ok 1345 -197: ok 1346 -197: ok 1347 -197: ok 1348 -197: ok 1349 -197: ok 1350 -197: ok 1351 -197: ok 1352 -197: ok 1353 -197: ok 1354 -197: ok 1355 -197: ok 1356 -197: ok 1357 -197: ok 1358 -197: ok 1359 -197: ok 1360 -197: ok 1361 -197: ok 1362 -197: ok 1363 -197: ok 1364 -197: ok 1365 -197: ok 1366 -197: ok 1367 -197: ok 1368 -197: ok 1369 -197: ok 1370 -197: ok 1371 -197: ok 1372 -197: ok 1373 -197: ok 1374 -197: ok 1375 -197: ok 1376 -197: ok 1377 -197: ok 1378 -197: ok 1379 -197: ok 1380 -197: ok 1381 -197: ok 1382 -197: ok 1383 -197: ok 1384 -197: ok 1385 -197: ok 1386 -197: ok 1387 -197: ok 1388 -197: ok 1389 -197: ok 1390 -197: ok 1391 -197: ok 1392 -197: ok 1393 -197: ok 1394 -197: ok 1395 -197: ok 1396 -197: ok 1397 -197: ok 1398 -197: ok 1399 -197: ok 1400 -197: ok 1401 -197: ok 1402 -197: ok 1403 -197: ok 1404 -197: ok 1405 -197: ok 1406 -197: ok 1407 -197: ok 1408 -197: ok 1409 -197: ok 1410 -197: ok 1411 -197: ok 1412 -197: ok 1413 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ok 1485 -197: ok 1486 -197: ok 1487 -197: ok 1488 -197: ok 1489 -197: ok 1490 -197: ok 1491 -197: ok 1492 -197: ok 1493 -197: ok 1494 -197: ok 1495 -197: ok 1496 -197: ok 1497 -197: ok 1498 -197: ok 1499 -197: ok 1500 -197: ok 1501 -197: ok 1502 -197: ok 1503 -197: ok 1504 -197: ok 1505 -197: ok 1506 -197: ok 1507 -197: ok 1508 -197: ok 1509 -197: ok 1510 -197: ok 1511 -197: ok 1512 -197: ok 1513 -197: ok 1514 -197: ok 1515 -197: ok 1516 -197: ok 1517 -197: ok 1518 -197: ok 1519 -197: ok 1520 -197: ok 1521 -197: ok 1522 -197: ok 1523 -197: ok 1524 -197: ok 1525 -197: ok 1526 -197: ok 1527 -197: ok 1528 -197: ok 1529 -197: ok 1530 -197: ok 1531 -197: ok 1532 -197: ok 1533 -197: ok 1534 -197: ok 1535 -197: ok 1536 -197: ok 1537 -197: ok 1538 -197: ok 1539 -197: ok 1540 -197: ok 1541 -197: ok 1542 -197: ok 1543 -197: ok 1544 -197: ok 1545 -197: ok 1546 -197: ok 1547 -197: ok 1548 -197: ok 1549 -197: ok 1550 -197: ok 1551 -197: ok 1552 -197: ok 1553 -197: ok 1554 -197: ok 1555 -197: ok 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ok 1699 -197: ok 1700 -197: ok 1701 -197: ok 1702 -197: ok 1703 -197: ok 1704 -197: ok 1705 -197: ok 1706 -197: ok 1707 -197: ok 1708 -197: ok 1709 -197: ok 1710 -197: ok 1711 -197: ok 1712 -197: ok 1713 -197: ok 1714 -197: ok 1715 -197: ok 1716 -197: ok 1717 -197: ok 1718 -197: ok 1719 -197: ok 1720 -197: ok 1721 -197: ok 1722 -197: ok 1723 -197: ok 1724 -197: ok 1725 -197: ok 1726 -197: ok 1727 -197: ok 1728 -197: ok 1729 -197: ok 1730 -197: ok 1731 -197: ok 1732 -197: ok 1733 -197: ok 1734 -197: ok 1735 -197: ok 1736 -197: ok 1737 -197: ok 1738 -197: ok 1739 -197: ok 1740 -197: ok 1741 -197: ok 1742 -197: ok 1743 -197: ok 1744 -197: ok 1745 -197: ok 1746 -197: ok 1747 -197: ok 1748 -197: ok 1749 -197: ok 1750 -197: ok 1751 -197: ok 1752 -197: ok 1753 -197: ok 1754 -197: ok 1755 -197: ok 1756 -197: ok 1757 -197: ok 1758 -197: ok 1759 -197: ok 1760 -197: ok 1761 -197: ok 1762 -197: ok 1763 -197: ok 1764 -197: ok 1765 -197: ok 1766 -197: ok 1767 -197: ok 1768 -197: ok 1769 -197: ok 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ok 1913 -197: ok 1914 -197: ok 1915 -197: ok 1916 -197: ok 1917 -197: ok 1918 -197: ok 1919 -197: ok 1920 -197: ok 1921 -197: ok 1922 -197: ok 1923 -197: ok 1924 -197: ok 1925 -197: ok 1926 -197: ok 1927 -197: ok 1928 -197: ok 1929 -197: ok 1930 -197: ok 1931 -197: ok 1932 -197: ok 1933 -197: ok 1934 -197: ok 1935 -197: ok 1936 -197: ok 1937 -197: ok 1938 -197: ok 1939 -197: ok 1940 -197: ok 1941 -197: ok 1942 -197: ok 1943 -197: ok 1944 -197: ok 1945 -197: ok 1946 -197: ok 1947 -197: ok 1948 -197: ok 1949 -197: ok 1950 -197: ok 1951 -197: ok 1952 -197: ok 1953 -197: ok 1954 -197: ok 1955 -197: ok 1956 -197: ok 1957 -197: ok 1958 -197: ok 1959 -197: ok 1960 -197: ok 1961 -197: ok 1962 -197: ok 1963 -197: ok 1964 -197: ok 1965 -197: ok 1966 -197: ok 1967 -197: ok 1968 -197: ok 1969 -197: ok 1970 -197: ok 1971 -197: ok 1972 -197: ok 1973 -197: ok 1974 -197: ok 1975 -197: ok 1976 -197: ok 1977 -197: ok 1978 -197: ok 1979 -197: ok 1980 -197: ok 1981 -197: ok 1982 -197: ok 1983 -197: ok 1984 -197: ok 1985 -197: ok 1986 -197: ok 1987 -197: ok 1988 -197: ok 1989 -197: ok 1990 -197: ok 1991 -197: ok 1992 -197: ok 1993 -197: ok 1994 -197: ok 1995 -197: ok 1996 -197: ok 1997 -197: ok 1998 -197: ok 1999 -197: ok 2000 -197: ok 2001 -197: ok 2002 -197: ok 2003 -197: ok 2004 -197: ok 2005 -197: ok 2006 -197: ok 2007 -197: ok 2008 -197: ok 2009 -197: ok 2010 -197: ok 2011 -197: ok 2012 -197: ok 2013 -197: ok 2014 -197: ok 2015 -197: ok 2016 -197: ok 2017 -197: ok 2018 -197: ok 2019 -197: ok 2020 -197: ok 2021 -197: ok 2022 -197: ok 2023 -197: ok 2024 -197: ok 2025 -197: ok 2026 -197: ok 2027 -197: ok 2028 -197: ok 2029 -197: ok 2030 -197: ok 2031 -197: ok 2032 -197: ok 2033 -197: ok 2034 -197: ok 2035 -197: ok 2036 -197: ok 2037 -197: ok 2038 -197: ok 2039 -197: ok 2040 -197: ok 2041 -197: ok 2042 -197: ok 2043 -197: ok 2044 -197: ok 2045 -197: ok 2046 -197: ok 2047 -197: ok 2048 -197: ok 2049 -197: ok 2050 -197: ok 2051 -197: ok 2052 -197: ok 2053 -197: ok 2054 -197: ok 2055 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ok 2127 -197: ok 2128 -197: ok 2129 -197: ok 2130 -197: ok 2131 -197: ok 2132 -197: ok 2133 -197: ok 2134 -197: ok 2135 -197: ok 2136 -197: ok 2137 -197: ok 2138 -197: ok 2139 -197: ok 2140 -197: ok 2141 -197: ok 2142 -197: ok 2143 -197: ok 2144 -197: ok 2145 -197: ok 2146 -197: ok 2147 -197: ok 2148 -197: ok 2149 -197: ok 2150 -197: ok 2151 -197: ok 2152 -197: ok 2153 -197: ok 2154 -197: ok 2155 -197: ok 2156 -197: ok 2157 -197: ok 2158 -197: ok 2159 -197: ok 2160 -197: ok 2161 -197: ok 2162 -197: ok 2163 -197: ok 2164 -197: ok 2165 -197: ok 2166 -197: ok 2167 -197: ok 2168 -197: ok 2169 -197: ok 2170 -197: ok 2171 -197: ok 2172 -197: ok 2173 -197: ok 2174 -197: ok 2175 -197: ok 2176 -197: ok 2177 -197: ok 2178 -197: ok 2179 -197: ok 2180 -197: ok 2181 -197: ok 2182 -197: ok 2183 -197: ok 2184 -197: ok 2185 -197: ok 2186 -197: ok 2187 -197: ok 2188 -197: ok 2189 -197: ok 2190 -197: ok 2191 -197: ok 2192 -197: ok 2193 -197: ok 2194 -197: ok 2195 -197: ok 2196 -197: ok 2197 -197: ok 2198 -197: ok 2199 -197: ok 2200 -197: ok 2201 -197: ok 2202 -197: ok 2203 -197: ok 2204 -197: ok 2205 -197: ok 2206 -197: ok 2207 -197: ok 2208 -197: ok 2209 -197: ok 2210 -197: ok 2211 -197: ok 2212 -197: ok 2213 -197: ok 2214 -197: ok 2215 -197: ok 2216 -197: ok 2217 -197: ok 2218 -197: ok 2219 -197: ok 2220 -197: ok 2221 -197: ok 2222 -197: ok 2223 -197: ok 2224 -197: ok 2225 -197: ok 2226 -197: ok 2227 -197: ok 2228 -197: ok 2229 -197: ok 2230 -197: ok 2231 -197: ok 2232 -197: ok 2233 -197: ok 2234 -197: ok 2235 -197: ok 2236 -197: ok 2237 -197: ok 2238 -197: ok 2239 -197: ok 2240 -197: ok 2241 -197: ok 2242 -197: ok 2243 -197: ok 2244 -197: ok 2245 -197: ok 2246 -197: ok 2247 -197: ok 2248 -197: ok 2249 -197: ok 2250 -197: ok 2251 -197: ok 2252 -197: ok 2253 -197: ok 2254 -197: ok 2255 -197: ok 2256 -197: ok 2257 -197: ok 2258 -197: ok 2259 -197: ok 2260 -197: ok 2261 -197: ok 2262 -197: ok 2263 -197: ok 2264 -197: ok 2265 -197: ok 2266 -197: ok 2267 -197: ok 2268 -197: ok 2269 -197: ok 2270 -197: ok 2271 -197: ok 2272 -197: ok 2273 -197: ok 2274 -197: ok 2275 -197: ok 2276 -197: ok 2277 -197: ok 2278 -197: ok 2279 -197: ok 2280 -197: ok 2281 -197: ok 2282 -197: ok 2283 -197: ok 2284 -197: ok 2285 -197: ok 2286 -197: ok 2287 -197: ok 2288 -197: ok 2289 -197: ok 2290 -197: ok 2291 -197: ok 2292 -197: ok 2293 -197: ok 2294 -197: ok 2295 -197: ok 2296 -197: ok 2297 -197: ok 2298 -197: ok 2299 -197: ok 2300 -197: ok 2301 -197: ok 2302 -197: ok 2303 -197: ok 2304 -197: ok 2305 -197: ok 2306 -197: ok 2307 -197: ok 2308 -197: ok 2309 -197: ok 2310 -197: ok 2311 -197: ok 2312 -197: ok 2313 -197: ok 2314 -197: ok 2315 -197: ok 2316 -197: ok 2317 -197: ok 2318 -197: ok 2319 -197: ok 2320 -197: ok 2321 -197: ok 2322 -197: ok 2323 -197: ok 2324 -197: ok 2325 -197: ok 2326 -197: ok 2327 -197: ok 2328 -197: ok 2329 -197: ok 2330 -197: ok 2331 -197: ok 2332 -197: ok 2333 -197: ok 2334 -197: ok 2335 -197: ok 2336 -197: ok 2337 -197: ok 2338 -197: ok 2339 -197: ok 2340 -197: ok 2341 -197: ok 2342 -197: ok 2343 -197: ok 2344 -197: ok 2345 -197: ok 2346 -197: ok 2347 -197: ok 2348 -197: ok 2349 -197: ok 2350 -197: ok 2351 -197: ok 2352 -197: ok 2353 -197: ok 2354 -197: ok 2355 -197: ok 2356 -197: ok 2357 -197: ok 2358 -197: ok 2359 -197: ok 2360 -197: ok 2361 -197: ok 2362 -197: ok 2363 -197: ok 2364 -197: ok 2365 -197: ok 2366 -197: ok 2367 -197: ok 2368 -197: ok 2369 -197: ok 2370 -197: ok 2371 -197: ok 2372 -197: ok 2373 -197: ok 2374 -197: ok 2375 -197: ok 2376 -197: ok 2377 -197: ok 2378 -197: ok 2379 -197: ok 2380 -197: ok 2381 -197: ok 2382 -197: ok 2383 -197: ok 2384 -197: ok 2385 -197: ok 2386 -197: ok 2387 -197: ok 2388 -197: ok 2389 -197: ok 2390 -197: ok 2391 -197: ok 2392 -197: ok 2393 -197: ok 2394 -197: ok 2395 -197: ok 2396 -197: ok 2397 -197: ok 2398 -197: ok 2399 -197: ok 2400 -197: ok 2401 -197: ok 2402 -197: ok 2403 -197: ok 2404 -197: ok 2405 -197: ok 2406 -197: ok 2407 -197: ok 2408 -197: ok 2409 -197: ok 2410 -197: ok 2411 -197: ok 2412 -197: ok 2413 -197: ok 2414 -197: ok 2415 -197: ok 2416 -197: ok 2417 -197: ok 2418 -197: ok 2419 -197: ok 2420 -197: ok 2421 -197: ok 2422 -197: ok 2423 -197: ok 2424 -197: ok 2425 -197: ok 2426 -197: ok 2427 -197: ok 2428 -197: ok 2429 -197: ok 2430 -197: ok 2431 -197: ok 2432 -197: ok 2433 -197: ok 2434 -197: ok 2435 -197: ok 2436 -197: ok 2437 -197: ok 2438 -197: ok 2439 -197: ok 2440 -197: ok 2441 -197: ok 2442 -197: ok 2443 -197: ok 2444 -197: ok 2445 -197: ok 2446 -197: ok 2447 -197: ok 2448 -197: ok 2449 -197: ok 2450 -197: ok 2451 -197: ok 2452 -197: ok 2453 -197: ok 2454 -197: ok 2455 -197: ok 2456 -197: ok 2457 -197: ok 2458 -197: ok 2459 -197: ok 2460 -197: ok 2461 -197: ok 2462 -197: ok 2463 -197: ok 2464 -197: ok 2465 -197: ok 2466 -197: ok 2467 -197: ok 2468 -197: ok 2469 -197: ok 2470 -197: ok 2471 -197: ok 2472 -197: ok 2473 -197: ok 2474 -197: ok 2475 -197: ok 2476 -197: ok 2477 -197: ok 2478 -197: ok 2479 -197: ok 2480 -197: ok 2481 -197: ok 2482 -197: ok 2483 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ok 2983 -197: ok 2984 -197: ok 2985 -197: ok 2986 -197: ok 2987 -197: ok 2988 -197: ok 2989 -197: ok 2990 -197: ok 2991 -197: ok 2992 -197: ok 2993 -197: ok 2994 -197: ok 2995 -197: ok 2996 -197: ok 2997 -197: ok 2998 -197: ok 2999 -197: ok 3000 -197: ok 3001 -197: ok 3002 -197: ok 3003 -197: ok 3004 -197: ok 3005 -197: ok 3006 -197: ok 3007 -197: ok 3008 -197: ok 3009 -197: ok 3010 -197: ok 3011 -197: ok 3012 -197: ok 3013 -197: ok 3014 -197: ok 3015 -197: ok 3016 -197: ok 3017 -197: ok 3018 -197: ok 3019 -197: ok 3020 -197: ok 3021 -197: ok 3022 -197: ok 3023 -197: ok 3024 -197: ok 3025 -197: ok 3026 -197: ok 3027 -197: ok 3028 -197: ok 3029 -197: ok 3030 -197: ok 3031 -197: ok 3032 -197: ok 3033 -197: ok 3034 -197: ok 3035 -197: ok 3036 -197: ok 3037 -197: ok 3038 -197: ok 3039 -197: ok 3040 -197: ok 3041 -197: ok 3042 -197: ok 3043 -197: ok 3044 -197: ok 3045 -197: ok 3046 -197: ok 3047 -197: ok 3048 -197: ok 3049 -197: ok 3050 -197: ok 3051 -197: ok 3052 -197: ok 3053 -197: ok 3054 -197: ok 3055 -197: ok 3056 -197: ok 3057 -197: ok 3058 -197: ok 3059 -197: ok 3060 -197: ok 3061 -197: ok 3062 -197: ok 3063 -197: ok 3064 -197: ok 3065 -197: ok 3066 -197: ok 3067 -197: ok 3068 -197: ok 3069 -197: ok 3070 -197: ok 3071 -197: ok 3072 -197: ok 3073 -197: ok 3074 -197: ok 3075 -197: ok 3076 -197: ok 3077 -197: ok 3078 -197: ok 3079 -197: ok 3080 -197: ok 3081 -197: ok 3082 -197: ok 3083 -197: ok 3084 -197: ok 3085 -197: ok 3086 -197: ok 3087 -197: ok 3088 -197: ok 3089 -197: ok 3090 -197: ok 3091 -197: ok 3092 -197: ok 3093 -197: ok 3094 -197: ok 3095 -197: ok 3096 -197: ok 3097 -197: ok 3098 -197: ok 3099 -197: ok 3100 -197: ok 3101 -197: ok 3102 -197: ok 3103 -197: ok 3104 -197: ok 3105 -197: ok 3106 -197: ok 3107 -197: ok 3108 -197: ok 3109 -197: ok 3110 -197: ok 3111 -197: ok 3112 -197: ok 3113 -197: ok 3114 -197: ok 3115 -197: ok 3116 -197: ok 3117 -197: ok 3118 -197: ok 3119 -197: ok 3120 -197: ok 3121 -197: ok 3122 -197: ok 3123 -197: ok 3124 -197: ok 3125 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ok 3411 -197: ok 3412 -197: ok 3413 -197: ok 3414 -197: ok 3415 -197: ok 3416 -197: ok 3417 -197: ok 3418 -197: ok 3419 -197: ok 3420 -197: ok 3421 -197: ok 3422 -197: ok 3423 -197: ok 3424 -197: ok 3425 -197: ok 3426 -197: ok 3427 -197: ok 3428 -197: ok 3429 -197: ok 3430 -197: ok 3431 -197: ok 3432 -197: ok 3433 -197: ok 3434 -197: ok 3435 -197: ok 3436 -197: ok 3437 -197: ok 3438 -197: ok 3439 -197: ok 3440 -197: ok 3441 -197: ok 3442 -197: ok 3443 -197: ok 3444 -197: ok 3445 -197: ok 3446 -197: ok 3447 -197: ok 3448 -197: ok 3449 -197: ok 3450 -197: ok 3451 -197: ok 3452 -197: ok 3453 -197: ok 3454 -197: ok 3455 -197: ok 3456 -197: ok 3457 -197: ok 3458 -197: ok 3459 -197: ok 3460 -197: ok 3461 -197: ok 3462 -197: ok 3463 -197: ok 3464 -197: ok 3465 -197: ok 3466 -197: ok 3467 -197: ok 3468 -197: ok 3469 -197: ok 3470 -197: ok 3471 -197: ok 3472 -197: ok 3473 -197: ok 3474 -197: ok 3475 -197: ok 3476 -197: ok 3477 -197: ok 3478 -197: ok 3479 -197: ok 3480 -197: ok 3481 -197: ok 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ok 3625 -197: ok 3626 -197: ok 3627 -197: ok 3628 -197: ok 3629 -197: ok 3630 -197: ok 3631 -197: ok 3632 -197: ok 3633 -197: ok 3634 -197: ok 3635 -197: ok 3636 -197: ok 3637 -197: ok 3638 -197: ok 3639 -197: ok 3640 -197: ok 3641 -197: ok 3642 -197: ok 3643 -197: ok 3644 -197: ok 3645 -197: ok 3646 -197: ok 3647 -197: ok 3648 -197: ok 3649 -197: ok 3650 -197: ok 3651 -197: ok 3652 -197: ok 3653 -197: ok 3654 -197: ok 3655 -197: ok 3656 -197: ok 3657 -197: ok 3658 -197: ok 3659 -197: ok 3660 -197: ok 3661 -197: ok 3662 -197: ok 3663 -197: ok 3664 -197: ok 3665 -197: ok 3666 -197: ok 3667 -197: ok 3668 -197: ok 3669 -197: ok 3670 -197: ok 3671 -197: ok 3672 -197: ok 3673 -197: ok 3674 -197: ok 3675 -197: ok 3676 -197: ok 3677 -197: ok 3678 -197: ok 3679 -197: ok 3680 -197: ok 3681 -197: ok 3682 -197: ok 3683 -197: ok 3684 -197: ok 3685 -197: ok 3686 -197: ok 3687 -197: ok 3688 -197: ok 3689 -197: ok 3690 -197: ok 3691 -197: ok 3692 -197: ok 3693 -197: ok 3694 -197: ok 3695 -197: ok 3696 -197: ok 3697 -197: ok 3698 -197: ok 3699 -197: ok 3700 -197: ok 3701 -197: ok 3702 -197: ok 3703 -197: ok 3704 -197: ok 3705 -197: ok 3706 -197: ok 3707 -197: ok 3708 -197: ok 3709 -197: ok 3710 -197: ok 3711 -197: ok 3712 -197: ok 3713 -197: ok 3714 -197: ok 3715 -197: ok 3716 -197: ok 3717 -197: ok 3718 -197: ok 3719 -197: ok 3720 -197: ok 3721 -197: ok 3722 -197: ok 3723 -197: ok 3724 -197: ok 3725 -197: ok 3726 -197: ok 3727 -197: ok 3728 -197: ok 3729 -197: ok 3730 -197: ok 3731 -197: ok 3732 -197: ok 3733 -197: ok 3734 -197: ok 3735 -197: ok 3736 -197: ok 3737 -197: ok 3738 -197: ok 3739 -197: ok 3740 -197: ok 3741 -197: ok 3742 -197: ok 3743 -197: ok 3744 -197: ok 3745 -197: ok 3746 -197: ok 3747 -197: ok 3748 -197: ok 3749 -197: ok 3750 -197: ok 3751 -197: ok 3752 -197: ok 3753 -197: ok 3754 -197: ok 3755 -197: ok 3756 -197: ok 3757 -197: ok 3758 -197: ok 3759 -197: ok 3760 -197: ok 3761 -197: ok 3762 -197: ok 3763 -197: ok 3764 -197: ok 3765 -197: ok 3766 -197: ok 3767 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ok 3839 -197: ok 3840 -197: ok 3841 -197: ok 3842 -197: ok 3843 -197: ok 3844 -197: ok 3845 -197: ok 3846 -197: ok 3847 -197: ok 3848 -197: ok 3849 -197: ok 3850 -197: ok 3851 -197: ok 3852 -197: ok 3853 -197: ok 3854 -197: ok 3855 -197: ok 3856 -197: ok 3857 -197: ok 3858 -197: ok 3859 -197: ok 3860 -197: ok 3861 -197: ok 3862 -197: ok 3863 -197: ok 3864 -197: ok 3865 -197: ok 3866 -197: ok 3867 -197: ok 3868 -197: ok 3869 -197: ok 3870 -197: ok 3871 -197: ok 3872 -197: ok 3873 -197: ok 3874 -197: ok 3875 -197: ok 3876 -197: ok 3877 -197: ok 3878 -197: ok 3879 -197: ok 3880 -197: ok 3881 -197: ok 3882 -197: ok 3883 -197: ok 3884 -197: ok 3885 -197: ok 3886 -197: ok 3887 -197: ok 3888 -197: ok 3889 -197: ok 3890 -197: ok 3891 -197: ok 3892 -197: ok 3893 -197: ok 3894 -197: ok 3895 -197: ok 3896 -197: ok 3897 -197: ok 3898 -197: ok 3899 -197: ok 3900 -197: ok 3901 -197: ok 3902 -197: ok 3903 -197: ok 3904 -197: ok 3905 -197: ok 3906 -197: ok 3907 -197: ok 3908 -197: ok 3909 -197: ok 3910 -197: ok 3911 -197: ok 3912 -197: ok 3913 -197: ok 3914 -197: ok 3915 -197: ok 3916 -197: ok 3917 -197: ok 3918 -197: ok 3919 -197: ok 3920 -197: ok 3921 -197: ok 3922 -197: ok 3923 -197: ok 3924 -197: ok 3925 -197: ok 3926 -197: ok 3927 -197: ok 3928 -197: ok 3929 -197: ok 3930 -197: ok 3931 -197: ok 3932 -197: ok 3933 -197: ok 3934 -197: ok 3935 -197: ok 3936 -197: ok 3937 -197: ok 3938 -197: ok 3939 -197: ok 3940 -197: ok 3941 -197: ok 3942 -197: ok 3943 -197: ok 3944 -197: ok 3945 -197: ok 3946 -197: ok 3947 -197: ok 3948 -197: ok 3949 -197: ok 3950 -197: ok 3951 -197: ok 3952 -197: ok 3953 -197: ok 3954 -197: ok 3955 -197: ok 3956 -197: ok 3957 -197: ok 3958 -197: ok 3959 -197: ok 3960 -197: ok 3961 -197: ok 3962 -197: ok 3963 -197: ok 3964 -197: ok 3965 -197: ok 3966 -197: ok 3967 -197: ok 3968 -197: ok 3969 -197: ok 3970 -197: ok 3971 -197: ok 3972 -197: ok 3973 -197: ok 3974 -197: ok 3975 -197: ok 3976 -197: ok 3977 -197: ok 3978 -197: ok 3979 -197: ok 3980 -197: ok 3981 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ok 4053 -197: ok 4054 -197: ok 4055 -197: ok 4056 -197: ok 4057 -197: ok 4058 -197: ok 4059 -197: ok 4060 -197: ok 4061 -197: ok 4062 -197: ok 4063 -197: ok 4064 -197: ok 4065 -197: ok 4066 -197: ok 4067 -197: ok 4068 -197: ok 4069 -197: ok 4070 -197: ok 4071 -197: ok 4072 -197: ok 4073 -197: ok 4074 -197: ok 4075 -197: ok 4076 -197: ok 4077 -197: ok 4078 -197: ok 4079 -197: ok 4080 -197: ok 4081 -197: ok 4082 -197: ok 4083 -197: ok 4084 -197: ok 4085 -197: ok 4086 -197: ok 4087 -197: ok 4088 -197: ok 4089 -197: ok 4090 -197: ok 4091 -197: ok 4092 -197: ok 4093 -197: ok 4094 -197: ok 4095 -197: ok 4096 -197: ok 4097 -197: ok 4098 -197: ok 4099 -197: ok 4100 -197: ok 4101 -197: ok 4102 -197: ok 4103 -197: ok 4104 -197: ok 4105 -197: ok 4106 -197: ok 4107 -197: ok 4108 -197: ok 4109 -197: ok 4110 -197: ok 4111 -197: ok 4112 -197: ok 4113 -197: ok 4114 -197: ok 4115 -197: ok 4116 -197: ok 4117 -197: ok 4118 -197: ok 4119 -197: ok 4120 -197: ok 4121 -197: ok 4122 -197: ok 4123 -197: ok 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ok 4267 -197: ok 4268 -197: ok 4269 -197: ok 4270 -197: ok 4271 -197: ok 4272 -197: ok 4273 -197: ok 4274 -197: ok 4275 -197: ok 4276 -197: ok 4277 -197: ok 4278 -197: ok 4279 -197: ok 4280 -197: ok 4281 -197: ok 4282 -197: ok 4283 -197: ok 4284 -197: ok 4285 -197: ok 4286 -197: ok 4287 -197: ok 4288 -197: ok 4289 -197: ok 4290 -197: ok 4291 -197: ok 4292 -197: ok 4293 -197: ok 4294 -197: ok 4295 -197: ok 4296 -197: ok 4297 -197: ok 4298 -197: ok 4299 -197: ok 4300 -197: ok 4301 -197: ok 4302 -197: ok 4303 -197: ok 4304 -197: ok 4305 -197: ok 4306 -197: ok 4307 -197: ok 4308 -197: ok 4309 -197: ok 4310 -197: ok 4311 -197: ok 4312 -197: ok 4313 -197: ok 4314 -197: ok 4315 -197: ok 4316 -197: ok 4317 -197: ok 4318 -197: ok 4319 -197: ok 4320 -197: ok 4321 -197: ok 4322 -197: ok 4323 -197: ok 4324 -197: ok 4325 -197: ok 4326 -197: ok 4327 -197: ok 4328 -197: ok 4329 -197: ok 4330 -197: ok 4331 -197: ok 4332 -197: ok 4333 -197: ok 4334 -197: ok 4335 -197: ok 4336 -197: ok 4337 -197: ok 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4552 -197: ok 4553 -197: ok 4554 -197: ok 4555 -197: ok 4556 -197: ok 4557 -197: ok 4558 -197: ok 4559 -197: ok 4560 -197: ok 4561 -197: ok 4562 -197: ok 4563 -197: ok 4564 -197: ok 4565 -197: ok 4566 -197: ok 4567 -197: ok 4568 -197: ok 4569 -197: ok 4570 -197: ok 4571 -197: ok 4572 -197: ok 4573 -197: ok 4574 -197: ok 4575 -197: ok 4576 -197: ok 4577 -197: ok 4578 -197: ok 4579 -197: ok 4580 -197: ok 4581 -197: ok 4582 -197: ok 4583 -197: ok 4584 -197: ok 4585 -197: ok 4586 -197: ok 4587 -197: ok 4588 -197: ok 4589 -197: ok 4590 -197: ok 4591 -197: ok 4592 -197: ok 4593 -197: ok 4594 -197: ok 4595 -197: ok 4596 -197: ok 4597 -197: ok 4598 -197: ok 4599 -197: ok 4600 -197: ok 4601 -197: ok 4602 -197: ok 4603 -197: ok 4604 -197: ok 4605 -197: ok 4606 -197: ok 4607 -197: ok 4608 -197: ok 4609 -197: ok 4610 -197: ok 4611 -197: ok 4612 -197: ok 4613 -197: ok 4614 -197: ok 4615 -197: ok 4616 -197: ok 4617 -197: ok 4618 -197: ok 4619 -197: ok 4620 -197: ok 4621 -197: ok 4622 -197: ok 4623 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ok 4695 -197: ok 4696 -197: ok 4697 -197: ok 4698 -197: ok 4699 -197: ok 4700 -197: ok 4701 -197: ok 4702 -197: ok 4703 -197: ok 4704 -197: ok 4705 -197: ok 4706 -197: ok 4707 -197: ok 4708 -197: ok 4709 -197: ok 4710 -197: ok 4711 -197: ok 4712 -197: ok 4713 -197: ok 4714 -197: ok 4715 -197: ok 4716 -197: ok 4717 -197: ok 4718 -197: ok 4719 -197: ok 4720 -197: ok 4721 -197: ok 4722 -197: ok 4723 -197: ok 4724 -197: ok 4725 -197: ok 4726 -197: ok 4727 -197: ok 4728 -197: ok 4729 -197: ok 4730 -197: ok 4731 -197: ok 4732 -197: ok 4733 -197: ok 4734 -197: ok 4735 -197: ok 4736 -197: ok 4737 -197: ok 4738 -197: ok 4739 -197: ok 4740 -197: ok 4741 -197: ok 4742 -197: ok 4743 -197: ok 4744 -197: ok 4745 -197: ok 4746 -197: ok 4747 -197: ok 4748 -197: ok 4749 -197: ok 4750 -197: ok 4751 -197: ok 4752 -197: ok 4753 -197: ok 4754 -197: ok 4755 -197: ok 4756 -197: ok 4757 -197: ok 4758 -197: ok 4759 -197: ok 4760 -197: ok 4761 -197: ok 4762 -197: ok 4763 -197: ok 4764 -197: ok 4765 -197: ok 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ok 7329 -197: ok 7330 -197: ok 7331 -197: ok 7332 -197: ok 7333 -197: ok 7334 -197: ok 7335 -197: ok 7336 -197: ok 7337 -197: ok 7338 -197: ok 7339 -197: ok 7340 -197: ok 7341 -197: ok 7342 -197: ok 7343 -197: ok 7344 -197: ok 7345 -197: ok 7346 -197: ok 7347 -197: ok 7348 -197: ok 7349 -197: ok 7350 -197: ok 7351 -197: ok 7352 -197: ok 7353 -197: ok 7354 -197: ok 7355 -197: ok 7356 -197: ok 7357 -197: ok 7358 -197: ok 7359 -197: ok 7360 -197: ok 7361 -197: ok 7362 -197: ok 7363 -197: ok 7364 -197: ok 7365 -197: ok 7366 -197: ok 7367 -197: ok 7368 -197: ok 7369 -197: ok 7370 -197: ok 7371 -197: ok 7372 -197: ok 7373 -197: ok 7374 -197: ok 7375 -197: ok 7376 -197: ok 7377 -197: ok 7378 -197: ok 7379 -197: ok 7380 -197: ok 7381 -197: ok 7382 -197: ok 7383 -197: ok 7384 -197: ok 7385 -197: ok 7386 -197: ok 7387 -197: ok 7388 -197: ok 7389 -197: ok 7390 -197: ok 7391 -197: ok 7392 -197: ok 7393 -197: ok 7394 -197: ok 7395 -197: ok 7396 -197: ok 7397 -197: ok 7398 -197: ok 7399 -197: ok 7400 -197: ok 7401 -197: ok 7402 -197: ok 7403 -197: ok 7404 -197: ok 7405 -197: ok 7406 -197: ok 7407 -197: ok 7408 -197: ok 7409 -197: ok 7410 -197: ok 7411 -197: ok 7412 -197: ok 7413 -197: ok 7414 -197: ok 7415 -197: ok 7416 -197: ok 7417 -197: ok 7418 -197: ok 7419 -197: ok 7420 -197: ok 7421 -197: ok 7422 -197: ok 7423 -197: ok 7424 -197: ok 7425 -197: ok 7426 -197: ok 7427 -197: ok 7428 -197: ok 7429 -197: ok 7430 -197: ok 7431 -197: ok 7432 -197: ok 7433 -197: ok 7434 -197: ok 7435 -197: ok 7436 -197: ok 7437 -197: ok 7438 -197: ok 7439 -197: ok 7440 -197: ok 7441 -197: ok 7442 -197: ok 7443 -197: ok 7444 -197: ok 7445 -197: ok 7446 -197: ok 7447 -197: ok 7448 -197: ok 7449 -197: ok 7450 -197: ok 7451 -197: ok 7452 -197: ok 7453 -197: ok 7454 -197: ok 7455 -197: ok 7456 -197: ok 7457 -197: ok 7458 -197: ok 7459 -197: ok 7460 -197: ok 7461 -197: ok 7462 -197: ok 7463 -197: ok 7464 -197: ok 7465 -197: ok 7466 -197: ok 7467 -197: ok 7468 -197: ok 7469 -197: ok 7470 -197: ok 7471 -197: ok 7472 -197: ok 7473 -197: ok 7474 -197: ok 7475 -197: ok 7476 -197: ok 7477 -197: ok 7478 -197: ok 7479 -197: ok 7480 -197: ok 7481 -197: ok 7482 -197: ok 7483 -197: ok 7484 -197: ok 7485 -197: ok 7486 -197: ok 7487 -197: ok 7488 -197: ok 7489 -197: ok 7490 -197: ok 7491 -197: ok 7492 -197: ok 7493 -197: ok 7494 -197: ok 7495 -197: ok 7496 -197: ok 7497 -197: ok 7498 -197: ok 7499 -197: ok 7500 -197: ok 7501 -197: ok 7502 -197: ok 7503 -197: ok 7504 -197: ok 7505 -197: ok 7506 -197: ok 7507 -197: ok 7508 -197: ok 7509 -197: ok 7510 -197: ok 7511 -197: ok 7512 -182/229 Test #196: test_math_3 ...................... Passed 0.27 sec -test 199 - Start 199: test_pdbreadfile_1 - -199: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" -199: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -199: Environment variables: -199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -199: Test timeout computed to be: 1500 -test 200 - Start 200: test_pdbreadfile_2 - -200: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" -200: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -200: Environment variables: -200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -200: Test timeout computed to be: 1500 -test 201 - Start 201: test_pdbreadfile_3 - -201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" -201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -201: Environment variables: -201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -201: Test timeout computed to be: 1500 -test 202 - Start 202: test_pdbreadfile_4 - -202: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" -202: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -202: Environment variables: -202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -202: Test timeout computed to be: 1500 -178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) -178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) -178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) -178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) -178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) -178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) -178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) -178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) -178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) -178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) -178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) -178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) -178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) -178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) -178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) -178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) -178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) -178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) -178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) -178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) -178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) -178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) -178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) -178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) -178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) -178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) -178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) -178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) -178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) -178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) -178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) -178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) -178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) -178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) -178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) -178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) -178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) -178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) -178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) -178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n69_peh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n6b_dmz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7i_ly1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7j_idi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n95_fth.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_fti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_hfp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nax_ih5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nb6_utp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nbe_mlt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nc1_mth.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nco_chr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ncr_w11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nd5_2bf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nde_mon.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndv_fr0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndw_fr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndy_fr3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndz_fr5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfq_aoi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfu_rrp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfw_rrr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfx_rdr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfy_rtr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nh3_car.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_hda.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_pgs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhu_153.sdf -185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) -185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) -185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) -185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) -185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) -185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) -185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) -185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) -185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) -185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) -185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) -185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) -185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) -185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) -185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) -185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) -185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) -185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) -185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) -185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) -185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) -177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) -177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) -177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) -177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01) -177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03) -177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00) -177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00) -177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00) -177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04) -177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13) -177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00) -177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03) -177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01) -177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00) -177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00) -177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03) -177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01) -177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02) -177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02) -177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00) -177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00) -177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00) -177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04) -177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11) -177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00) -177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00) -177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00) -177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01) -177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01) -177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00) -177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00) -177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00) -177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03) -177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02) -177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00) -177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01) -177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00) -177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00) -177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) -177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) -177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) -197: ok 7513 -197: ok 7514 -197: ok 7515 -197: ok 7516 -197: ok 7517 -197: ok 7518 -197: ok 7519 -197: ok 7520 -197: ok 7521 -197: ok 7522 -197: ok 7523 -197: ok 7524 -197: ok 7525 -197: ok 7526 -197: ok 7527 -197: ok 7528 -197: ok 7529 -197: ok 7530 -197: ok 7531 -197: ok 7532 -197: ok 7533 -197: ok 7534 -197: ok 7535 -197: ok 7536 -197: ok 7537 -197: ok 7538 -197: ok 7539 -197: ok 7540 -197: ok 7541 -197: ok 7542 -197: ok 7543 -197: ok 7544 -197: ok 7545 -197: ok 7546 -197: ok 7547 -197: ok 7548 -197: ok 7549 -197: ok 7550 -197: ok 7551 -197: ok 7552 -197: ok 7553 -197: ok 7554 -197: ok 7555 -197: ok 7556 -197: ok 7557 -197: ok 7558 -197: ok 7559 -197: ok 7560 -197: ok 7561 -197: ok 7562 -197: ok 7563 -197: ok 7564 -197: ok 7565 -197: ok 7566 -197: ok 7567 -197: ok 7568 -197: ok 7569 -197: ok 7570 -197: ok 7571 -197: ok 7572 -197: ok 7573 -197: ok 7574 -197: ok 7575 -197: ok 7576 -197: ok 7577 -197: ok 7578 -197: ok 7579 -197: ok 7580 -197: ok 7581 -197: ok 7582 -197: ok 7583 -197: ok 7584 -197: ok 7585 -197: ok 7586 -197: ok 7587 -197: ok 7588 -197: ok 7589 -197: ok 7590 -197: ok 7591 -197: ok 7592 -197: ok 7593 -197: ok 7594 -197: ok 7595 -197: ok 7596 -197: ok 7597 -197: ok 7598 -197: ok 7599 -197: ok 7600 -197: ok 7601 -197: ok 7602 -197: ok 7603 -197: ok 7604 -197: ok 7605 -197: ok 7606 -197: ok 7607 -197: ok 7608 -197: ok 7609 -197: ok 7610 -197: ok 7611 -197: ok 7612 -197: ok 7613 -197: ok 7614 -197: ok 7615 -197: ok 7616 -197: ok 7617 -197: ok 7618 -197: ok 7619 -197: ok 7620 -197: ok 7621 -197: ok 7622 -197: ok 7623 -197: ok 7624 -197: ok 7625 -197: ok 7626 -197: ok 7627 -197: ok 7628 -197: ok 7629 -197: ok 7630 -197: ok 7631 -197: ok 7632 -197: ok 7633 -197: ok 7634 -197: ok 7635 -197: ok 7636 -197: ok 7637 -197: ok 7638 -197: ok 7639 -197: ok 7640 -197: ok 7641 -197: ok 7642 -197: ok 7643 -197: ok 7644 -197: ok 7645 -197: ok 7646 -197: ok 7647 -197: ok 7648 -197: ok 7649 -197: ok 7650 -197: ok 7651 -197: ok 7652 -197: ok 7653 -197: ok 7654 -197: ok 7655 -197: ok 7656 -197: ok 7657 -197: ok 7658 -197: ok 7659 -197: ok 7660 -197: ok 7661 -197: ok 7662 -197: ok 7663 -197: ok 7664 -197: ok 7665 -197: ok 7666 -197: ok 7667 -197: ok 7668 -197: ok 7669 -197: ok 7670 -197: ok 7671 -197: ok 7672 -197: ok 7673 -197: ok 7674 -197: ok 7675 -197: ok 7676 -197: ok 7677 -197: ok 7678 -197: ok 7679 -197: ok 7680 -197: ok 7681 -197: ok 7682 -197: ok 7683 -197: ok 7684 -197: ok 7685 -197: ok 7686 -197: ok 7687 -197: ok 7688 -197: ok 7689 -197: ok 7690 -197: ok 7691 -197: ok 7692 -197: ok 7693 -197: ok 7694 -197: ok 7695 -197: ok 7696 -197: ok 7697 -197: ok 7698 -197: ok 7699 -197: ok 7700 -197: ok 7701 -197: ok 7702 -197: ok 7703 -197: ok 7704 -197: ok 7705 -197: ok 7706 -197: ok 7707 -197: ok 7708 -197: ok 7709 -197: ok 7710 -197: ok 7711 -197: ok 7712 -197: ok 7713 -197: ok 7714 -197: ok 7715 -197: ok 7716 -197: ok 7717 -197: ok 7718 -197: ok 7719 -197: ok 7720 -197: ok 7721 -197: ok 7722 -197: ok 7723 -197: ok 7724 -197: ok 7725 -197: ok 7726 -197: ok 7727 -197: ok 7728 -197: ok 7729 -197: ok 7730 -197: ok 7731 -197: ok 7732 -197: ok 7733 -197: ok 7734 -197: ok 7735 -197: ok 7736 -197: ok 7737 -197: ok 7738 -197: ok 7739 -197: ok 7740 -197: ok 7741 -197: ok 7742 -197: ok 7743 -197: ok 7744 -197: ok 7745 -197: ok 7746 -197: ok 7747 -197: ok 7748 -197: ok 7749 -197: ok 7750 -197: ok 7751 -197: ok 7752 -197: ok 7753 -197: ok 7754 -197: ok 7755 -197: ok 7756 -197: ok 7757 -197: ok 7758 -197: ok 7759 -197: ok 7760 -197: ok 7761 -197: ok 7762 -197: ok 7763 -197: ok 7764 -197: ok 7765 -197: ok 7766 -197: ok 7767 -197: ok 7768 -197: ok 7769 -197: ok 7770 -197: ok 7771 -197: ok 7772 -197: ok 7773 -197: ok 7774 -197: ok 7775 -197: ok 7776 -197: ok 7777 -197: ok 7778 -197: ok 7779 -197: ok 7780 -197: ok 7781 -197: ok 7782 -197: ok 7783 -197: ok 7784 -197: ok 7785 -197: ok 7786 -197: ok 7787 -197: ok 7788 -197: ok 7789 -197: ok 7790 -197: ok 7791 -197: ok 7792 -197: ok 7793 -197: ok 7794 -197: ok 7795 -197: ok 7796 -197: ok 7797 -197: ok 7798 -197: ok 7799 -197: ok 7800 -197: ok 7801 -197: ok 7802 -197: ok 7803 -197: ok 7804 -197: ok 7805 -197: ok 7806 -197: ok 7807 -197: ok 7808 -197: ok 7809 -197: ok 7810 -197: ok 7811 -197: ok 7812 -197: ok 7813 -197: ok 7814 -197: ok 7815 -197: ok 7816 -197: ok 7817 -197: ok 7818 -197: ok 7819 -197: ok 7820 -197: ok 7821 -197: ok 7822 -197: ok 7823 -197: ok 7824 -197: ok 7825 -197: ok 7826 -197: ok 7827 -197: ok 7828 -197: ok 7829 -197: ok 7830 -197: ok 7831 -197: ok 7832 -197: ok 7833 -197: ok 7834 -197: ok 7835 -197: ok 7836 -197: ok 7837 -197: ok 7838 -197: ok 7839 -197: ok 7840 -197: ok 7841 -197: ok 7842 -197: ok 7843 -197: ok 7844 -197: ok 7845 -197: ok 7846 -197: ok 7847 -197: ok 7848 -197: ok 7849 -197: ok 7850 -197: ok 7851 -197: ok 7852 -197: ok 7853 -197: ok 7854 -197: ok 7855 -197: ok 7856 -197: ok 7857 -197: ok 7858 -197: ok 7859 -197: ok 7860 -197: ok 7861 -197: ok 7862 -197: ok 7863 -197: ok 7864 -197: ok 7865 -197: ok 7866 -197: ok 7867 -197: ok 7868 -197: ok 7869 -197: ok 7870 -197: ok 7871 -197: ok 7872 -197: ok 7873 -197: ok 7874 -197: ok 7875 -197: ok 7876 -197: ok 7877 -197: ok 7878 -197: ok 7879 -197: ok 7880 -197: ok 7881 -197: ok 7882 -197: ok 7883 -197: ok 7884 -197: ok 7885 -197: ok 7886 -197: ok 7887 -197: ok 7888 -197: ok 7889 -197: ok 7890 -197: ok 7891 -197: ok 7892 -197: ok 7893 -197: ok 7894 -197: ok 7895 -197: ok 7896 -197: ok 7897 -197: ok 7898 -197: ok 7899 -197: ok 7900 -197: ok 7901 -197: ok 7902 -197: ok 7903 -197: ok 7904 -197: ok 7905 -197: ok 7906 -197: ok 7907 -197: ok 7908 -197: ok 7909 -197: ok 7910 -197: ok 7911 -197: ok 7912 -197: ok 7913 -197: ok 7914 -197: ok 7915 -197: ok 7916 -197: ok 7917 -197: ok 7918 -197: ok 7919 -197: ok 7920 -197: ok 7921 -197: ok 7922 -197: ok 7923 -197: ok 7924 -197: ok 7925 -197: ok 7926 -197: ok 7927 -197: ok 7928 -197: ok 7929 -197: ok 7930 -197: ok 7931 -197: ok 7932 -197: ok 7933 -197: ok 7934 -197: ok 7935 -197: ok 7936 -197: ok 7937 -197: ok 7938 -197: ok 7939 -197: ok 7940 -197: ok 7941 -197: ok 7942 -197: ok 7943 -197: ok 7944 -197: ok 7945 -197: ok 7946 -197: ok 7947 -197: ok 7948 -197: ok 7949 -197: ok 7950 -197: ok 7951 -197: ok 7952 -197: ok 7953 -197: ok 7954 -197: ok 7955 -197: ok 7956 -197: ok 7957 -197: ok 7958 -197: ok 7959 -197: ok 7960 -197: ok 7961 -197: ok 7962 -197: ok 7963 -197: ok 7964 -197: ok 7965 -197: ok 7966 -197: ok 7967 -197: ok 7968 -197: ok 7969 -197: ok 7970 -197: ok 7971 -197: ok 7972 -197: ok 7973 -197: ok 7974 -197: ok 7975 -197: ok 7976 -197: ok 7977 -197: ok 7978 -197: ok 7979 -197: ok 7980 -197: ok 7981 -197: ok 7982 -197: ok 7983 -197: ok 7984 -197: ok 7985 -197: ok 7986 -197: ok 7987 -197: ok 7988 -197: ok 7989 -197: ok 7990 -197: ok 7991 -197: ok 7992 -197: ok 7993 -197: ok 7994 -197: ok 7995 -197: ok 7996 -197: ok 7997 -197: ok 7998 -197: ok 7999 -197: ok 8000 -197: ok 8001 -197: ok 8002 -197: ok 8003 -197: ok 8004 -197: ok 8005 -197: ok 8006 -197: ok 8007 -197: ok 8008 -197: ok 8009 -197: ok 8010 -197: ok 8011 -197: ok 8012 -197: ok 8013 -197: ok 8014 -197: ok 8015 -197: ok 8016 -197: ok 8017 -197: ok 8018 -197: ok 8019 -197: ok 8020 -197: ok 8021 -197: ok 8022 -197: ok 8023 -197: ok 8024 -197: ok 8025 -197: ok 8026 -197: ok 8027 -197: ok 8028 -197: ok 8029 -197: ok 8030 -197: ok 8031 -197: ok 8032 -197: ok 8033 -197: ok 8034 -197: ok 8035 -197: ok 8036 -197: ok 8037 -197: ok 8038 -197: ok 8039 -197: ok 8040 -197: ok 8041 -197: ok 8042 -197: ok 8043 -197: ok 8044 -197: ok 8045 -197: ok 8046 -197: ok 8047 -197: ok 8048 -197: ok 8049 -197: ok 8050 -197: ok 8051 -197: ok 8052 -197: ok 8053 -197: ok 8054 -197: ok 8055 -197: ok 8056 -197: ok 8057 -197: ok 8058 -197: ok 8059 -197: ok 8060 -197: ok 8061 -197: ok 8062 -197: ok 8063 -197: ok 8064 -197: ok 8065 -197: ok 8066 -197: ok 8067 -197: ok 8068 -197: ok 8069 -197: ok 8070 -197: ok 8071 -197: ok 8072 -197: ok 8073 -197: ok 8074 -197: ok 8075 -197: ok 8076 -197: ok 8077 -197: ok 8078 -197: ok 8079 -197: ok 8080 -197: ok 8081 -197: ok 8082 -197: ok 8083 -197: ok 8084 -197: ok 8085 -197: ok 8086 -197: ok 8087 -197: ok 8088 -197: ok 8089 -197: ok 8090 -197: ok 8091 -197: ok 8092 -197: ok 8093 -197: ok 8094 -197: ok 8095 -197: ok 8096 -197: ok 8097 -197: ok 8098 -197: ok 8099 -197: ok 8100 -197: ok 8101 -197: ok 8102 -197: ok 8103 -197: ok 8104 -197: ok 8105 -197: ok 8106 -197: ok 8107 -197: ok 8108 -197: ok 8109 -197: ok 8110 -197: ok 8111 -197: ok 8112 -197: ok 8113 -197: ok 8114 -197: ok 8115 -197: ok 8116 -197: ok 8117 -197: ok 8118 -197: ok 8119 -197: ok 8120 -197: ok 8121 -197: ok 8122 -197: ok 8123 -197: ok 8124 -197: ok 8125 -197: ok 8126 -197: ok 8127 -197: ok 8128 -197: ok 8129 -197: ok 8130 -197: ok 8131 -197: ok 8132 -197: ok 8133 -197: ok 8134 -197: ok 8135 -197: ok 8136 -197: ok 8137 -197: ok 8138 -197: ok 8139 -197: ok 8140 -197: ok 8141 -197: ok 8142 -197: ok 8143 -197: ok 8144 -197: ok 8145 -197: ok 8146 -197: ok 8147 -197: ok 8148 -197: ok 8149 -197: ok 8150 -197: ok 8151 -197: ok 8152 -197: ok 8153 -197: ok 8154 -197: ok 8155 -197: ok 8156 -197: ok 8157 -197: ok 8158 -197: ok 8159 -197: ok 8160 -197: ok 8161 -197: ok 8162 -197: ok 8163 -197: ok 8164 -197: ok 8165 -197: ok 8166 -197: ok 8167 -197: ok 8168 -197: ok 8169 -197: ok 8170 -197: ok 8171 -197: ok 8172 -197: ok 8173 -197: ok 8174 -197: ok 8175 -197: ok 8176 -197: ok 8177 -197: ok 8178 -197: ok 8179 -197: ok 8180 -197: ok 8181 -197: ok 8182 -197: ok 8183 -197: ok 8184 -197: ok 8185 -197: ok 8186 -197: ok 8187 -197: ok 8188 -197: ok 8189 -197: ok 8190 -197: ok 8191 -197: ok 8192 -197: ok 8193 -197: ok 8194 -197: ok 8195 -197: ok 8196 -197: ok 8197 -197: ok 8198 -197: ok 8199 -197: ok 8200 -197: ok 8201 -197: ok 8202 -197: ok 8203 -197: ok 8204 -197: ok 8205 -197: ok 8206 -197: ok 8207 -197: ok 8208 -197: ok 8209 -197: ok 8210 -197: ok 8211 -197: ok 8212 -197: ok 8213 -197: ok 8214 -197: ok 8215 -197: ok 8216 -197: ok 8217 -197: ok 8218 -197: ok 8219 -197: ok 8220 -197: ok 8221 -197: ok 8222 -197: ok 8223 -197: ok 8224 -197: ok 8225 -197: ok 8226 -197: ok 8227 -197: ok 8228 -197: ok 8229 -197: ok 8230 -197: ok 8231 -197: ok 8232 -197: ok 8233 -197: ok 8234 -197: ok 8235 -197: ok 8236 -197: ok 8237 -197: ok 8238 -197: ok 8239 -197: ok 8240 -197: ok 8241 -197: ok 8242 -197: ok 8243 -197: ok 8244 -197: ok 8245 -197: ok 8246 -197: ok 8247 -197: ok 8248 -197: ok 8249 -197: ok 8250 -197: ok 8251 -197: ok 8252 -197: ok 8253 -197: ok 8254 -197: ok 8255 -197: ok 8256 -197: ok 8257 -197: ok 8258 -197: ok 8259 -197: ok 8260 -197: ok 8261 -197: ok 8262 -197: ok 8263 -197: ok 8264 -197: ok 8265 -197: ok 8266 -197: ok 8267 -197: ok 8268 -197: ok 8269 -197: ok 8270 -197: ok 8271 -197: ok 8272 -197: ok 8273 -197: ok 8274 -197: ok 8275 -197: ok 8276 -197: ok 8277 -197: ok 8278 -197: ok 8279 -197: ok 8280 -197: ok 8281 -197: ok 8282 -197: ok 8283 -197: ok 8284 -197: ok 8285 -197: ok 8286 -197: ok 8287 -197: ok 8288 -197: ok 8289 -197: ok 8290 -197: ok 8291 -197: ok 8292 -197: ok 8293 -197: ok 8294 -197: ok 8295 -197: ok 8296 -197: ok 8297 -197: ok 8298 -197: ok 8299 -197: ok 8300 -197: ok 8301 -197: ok 8302 -197: ok 8303 -197: ok 8304 -197: ok 8305 -197: ok 8306 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10815 -197: ok 10816 -197: ok 10817 -197: ok 10818 -197: ok 10819 -197: ok 10820 -197: ok 10821 -197: ok 10822 -197: ok 10823 -197: ok 10824 -197: ok 10825 -197: ok 10826 -197: ok 10827 -197: ok 10828 -197: ok 10829 -197: ok 10830 -197: ok 10831 -197: ok 10832 -197: ok 10833 -197: ok 10834 -197: ok 10835 -197: ok 10836 -197: ok 10837 -197: ok 10838 -197: ok 10839 -197: ok 10840 -197: ok 10841 -197: ok 10842 -197: ok 10843 -197: ok 10844 -197: ok 10845 -197: ok 10846 -197: ok 10847 -197: ok 10848 -197: ok 10849 -197: ok 10850 -197: ok 10851 -197: ok 10852 -197: ok 10853 -197: ok 10854 -197: ok 10855 -197: ok 10856 -197: ok 10857 -197: ok 10858 -197: ok 10859 -197: ok 10860 -197: ok 10861 -197: ok 10862 -197: ok 10863 -197: ok 10864 -197: ok 10865 -197: ok 10866 -197: ok 10867 -197: ok 10868 -197: ok 10869 -197: ok 10870 -197: ok 10871 -197: ok 10872 -197: ok 10873 -197: ok 10874 -197: ok 10875 -197: ok 10876 -197: ok 10877 -197: ok 10878 -197: ok 10879 -197: ok 10880 -197: ok 10881 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10948 -197: ok 10949 -197: ok 10950 -197: ok 10951 -197: ok 10952 -197: ok 10953 -197: ok 10954 -197: ok 10955 -197: ok 10956 -197: ok 10957 -197: ok 10958 -197: ok 10959 -197: ok 10960 -197: ok 10961 -197: ok 10962 -197: ok 10963 -197: ok 10964 -197: ok 10965 -197: ok 10966 -197: ok 10967 -197: ok 10968 -197: ok 10969 -197: ok 10970 -197: ok 10971 -197: ok 10972 -197: ok 10973 -197: ok 10974 -197: ok 10975 -197: ok 10976 -197: ok 10977 -197: ok 10978 -197: ok 10979 -197: ok 10980 -197: ok 10981 -197: ok 10982 -197: ok 10983 -197: ok 10984 -197: ok 10985 -197: ok 10986 -197: ok 10987 -197: ok 10988 -197: ok 10989 -197: ok 10990 -197: ok 10991 -197: ok 10992 -197: ok 10993 -197: ok 10994 -197: ok 10995 -197: ok 10996 -197: ok 10997 -197: ok 10998 -197: ok 10999 -197: ok 11000 -197: ok 11001 -197: ok 11002 -197: ok 11003 -197: ok 11004 -197: ok 11005 -197: ok 11006 -197: ok 11007 -197: ok 11008 -197: ok 11009 -197: ok 11010 -197: ok 11011 -197: ok 11012 -197: ok 11013 -197: ok 11014 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11347 -197: ok 11348 -197: ok 11349 -197: ok 11350 -197: ok 11351 -197: ok 11352 -197: ok 11353 -197: ok 11354 -197: ok 11355 -197: ok 11356 -197: ok 11357 -197: ok 11358 -197: ok 11359 -197: ok 11360 -197: ok 11361 -197: ok 11362 -197: ok 11363 -197: ok 11364 -197: ok 11365 -197: ok 11366 -197: ok 11367 -197: ok 11368 -197: ok 11369 -197: ok 11370 -197: ok 11371 -197: ok 11372 -197: ok 11373 -197: ok 11374 -197: ok 11375 -197: ok 11376 -197: ok 11377 -197: ok 11378 -197: ok 11379 -197: ok 11380 -197: ok 11381 -197: ok 11382 -197: ok 11383 -197: ok 11384 -197: ok 11385 -197: ok 11386 -197: ok 11387 -197: ok 11388 -197: ok 11389 -197: ok 11390 -197: ok 11391 -197: ok 11392 -197: ok 11393 -197: ok 11394 -197: ok 11395 -197: ok 11396 -197: ok 11397 -197: ok 11398 -197: ok 11399 -197: ok 11400 -197: ok 11401 -197: ok 11402 -197: ok 11403 -197: ok 11404 -197: ok 11405 -197: ok 11406 -197: ok 11407 -197: ok 11408 -197: ok 11409 -197: ok 11410 -197: ok 11411 -197: ok 11412 -197: ok 11413 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14140 -197: ok 14141 -197: ok 14142 -197: ok 14143 -197: ok 14144 -197: ok 14145 -197: ok 14146 -197: ok 14147 -197: ok 14148 -197: ok 14149 -197: ok 14150 -197: ok 14151 -197: ok 14152 -197: ok 14153 -197: ok 14154 -197: ok 14155 -197: ok 14156 -197: ok 14157 -197: ok 14158 -197: ok 14159 -197: ok 14160 -197: ok 14161 -197: ok 14162 -197: ok 14163 -197: ok 14164 -197: ok 14165 -197: ok 14166 -197: ok 14167 -197: ok 14168 -197: ok 14169 -197: ok 14170 -197: ok 14171 -197: ok 14172 -197: ok 14173 -197: ok 14174 -197: ok 14175 -197: ok 14176 -197: ok 14177 -197: ok 14178 -197: ok 14179 -197: ok 14180 -197: ok 14181 -197: ok 14182 -197: ok 14183 -197: ok 14184 -197: ok 14185 -197: ok 14186 -197: ok 14187 -197: ok 14188 -197: ok 14189 -197: ok 14190 -197: ok 14191 -197: ok 14192 -197: ok 14193 -197: ok 14194 -197: ok 14195 -197: ok 14196 -197: ok 14197 -197: ok 14198 -197: ok 14199 -197: ok 14200 -197: ok 14201 -197: ok 14202 -197: ok 14203 -197: ok 14204 -197: ok 14205 -197: ok 14206 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14672 -197: ok 14673 -197: ok 14674 -197: ok 14675 -197: ok 14676 -197: ok 14677 -197: ok 14678 -197: ok 14679 -197: ok 14680 -197: ok 14681 -197: ok 14682 -197: ok 14683 -197: ok 14684 -197: ok 14685 -197: ok 14686 -197: ok 14687 -197: ok 14688 -197: ok 14689 -197: ok 14690 -197: ok 14691 -197: ok 14692 -197: ok 14693 -197: ok 14694 -197: ok 14695 -197: ok 14696 -197: ok 14697 -197: ok 14698 -197: ok 14699 -197: ok 14700 -197: ok 14701 -197: ok 14702 -197: ok 14703 -197: ok 14704 -197: ok 14705 -197: ok 14706 -197: ok 14707 -197: ok 14708 -197: ok 14709 -197: ok 14710 -197: ok 14711 -197: ok 14712 -197: ok 14713 -197: ok 14714 -197: ok 14715 -197: ok 14716 -197: ok 14717 -197: ok 14718 -197: ok 14719 -197: ok 14720 -197: ok 14721 -197: ok 14722 -197: ok 14723 -197: ok 14724 -197: ok 14725 -197: ok 14726 -197: ok 14727 -197: ok 14728 -197: ok 14729 -197: ok 14730 -197: ok 14731 -197: ok 14732 -197: ok 14733 -197: ok 14734 -197: ok 14735 -197: ok 14736 -197: ok 14737 -197: ok 14738 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14938 -197: ok 14939 -197: ok 14940 -197: ok 14941 -197: ok 14942 -197: ok 14943 -197: ok 14944 -197: ok 14945 -197: ok 14946 -197: ok 14947 -197: ok 14948 -197: ok 14949 -197: ok 14950 -197: ok 14951 -197: ok 14952 -197: ok 14953 -197: ok 14954 -197: ok 14955 -197: ok 14956 -197: ok 14957 -197: ok 14958 -197: ok 14959 -197: ok 14960 -197: ok 14961 -197: ok 14962 -197: ok 14963 -197: ok 14964 -197: ok 14965 -197: ok 14966 -197: ok 14967 -197: ok 14968 -197: ok 14969 -197: ok 14970 -197: ok 14971 -197: ok 14972 -197: ok 14973 -197: ok 14974 -197: ok 14975 -197: ok 14976 -197: ok 14977 -197: ok 14978 -197: ok 14979 -197: ok 14980 -197: ok 14981 -197: ok 14982 -197: ok 14983 -197: ok 14984 -197: ok 14985 -197: ok 14986 -197: ok 14987 -197: ok 14988 -197: ok 14989 -197: ok 14990 -197: ok 14991 -197: ok 14992 -197: ok 14993 -197: ok 14994 -197: ok 14995 -197: ok 14996 -197: ok 14997 -197: ok 14998 -197: ok 14999 -197: ok 15000 -197: ok 15001 -197: ok 15002 -197: ok 15003 -197: ok 15004 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15071 -197: ok 15072 -197: ok 15073 -197: ok 15074 -197: ok 15075 -197: ok 15076 -197: ok 15077 -197: ok 15078 -197: ok 15079 -197: ok 15080 -197: ok 15081 -197: ok 15082 -197: ok 15083 -197: ok 15084 -197: ok 15085 -197: ok 15086 -197: ok 15087 -197: ok 15088 -197: ok 15089 -197: ok 15090 -197: ok 15091 -197: ok 15092 -197: ok 15093 -197: ok 15094 -197: ok 15095 -197: ok 15096 -197: ok 15097 -197: ok 15098 -197: ok 15099 -197: ok 15100 -197: ok 15101 -197: ok 15102 -197: ok 15103 -197: ok 15104 -197: ok 15105 -197: ok 15106 -197: ok 15107 -197: ok 15108 -197: ok 15109 -197: ok 15110 -197: ok 15111 -197: ok 15112 -197: ok 15113 -197: ok 15114 -197: ok 15115 -197: ok 15116 -197: ok 15117 -197: ok 15118 -197: ok 15119 -197: ok 15120 -197: ok 15121 -197: ok 15122 -197: ok 15123 -197: ok 15124 -197: ok 15125 -197: ok 15126 -197: ok 15127 -197: ok 15128 -197: ok 15129 -197: ok 15130 -197: ok 15131 -197: ok 15132 -197: ok 15133 -197: ok 15134 -197: ok 15135 -197: ok 15136 -197: ok 15137 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15204 -197: ok 15205 -197: ok 15206 -197: ok 15207 -197: ok 15208 -197: ok 15209 -197: ok 15210 -197: ok 15211 -197: ok 15212 -197: ok 15213 -197: ok 15214 -197: ok 15215 -197: ok 15216 -197: ok 15217 -197: ok 15218 -197: ok 15219 -197: ok 15220 -197: ok 15221 -197: ok 15222 -197: ok 15223 -197: ok 15224 -197: ok 15225 -197: ok 15226 -197: ok 15227 -197: ok 15228 -197: ok 15229 -197: ok 15230 -197: ok 15231 -197: ok 15232 -197: ok 15233 -197: ok 15234 -197: ok 15235 -197: ok 15236 -197: ok 15237 -197: ok 15238 -197: ok 15239 -197: ok 15240 -197: ok 15241 -197: ok 15242 -197: ok 15243 -197: ok 15244 -197: ok 15245 -197: ok 15246 -197: ok 15247 -197: ok 15248 -197: ok 15249 -197: ok 15250 -197: ok 15251 -197: ok 15252 -197: ok 15253 -197: ok 15254 -197: ok 15255 -197: ok 15256 -197: ok 15257 -197: ok 15258 -197: ok 15259 -197: ok 15260 -197: ok 15261 -197: ok 15262 -197: ok 15263 -197: ok 15264 -197: ok 15265 -197: ok 15266 -197: ok 15267 -197: ok 15268 -197: ok 15269 -197: ok 15270 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15337 -197: ok 15338 -197: ok 15339 -197: ok 15340 -197: ok 15341 -197: ok 15342 -197: ok 15343 -197: ok 15344 -197: ok 15345 -197: ok 15346 -197: ok 15347 -197: ok 15348 -197: ok 15349 -197: ok 15350 -197: ok 15351 -197: ok 15352 -197: ok 15353 -197: ok 15354 -197: ok 15355 -197: ok 15356 -197: ok 15357 -197: ok 15358 -197: ok 15359 -197: ok 15360 -197: ok 15361 -197: ok 15362 -197: ok 15363 -197: ok 15364 -197: ok 15365 -197: ok 15366 -197: ok 15367 -197: ok 15368 -197: ok 15369 -197: ok 15370 -197: ok 15371 -197: ok 15372 -197: ok 15373 -197: ok 15374 -197: ok 15375 -197: ok 15376 -197: ok 15377 -197: ok 15378 -197: ok 15379 -197: ok 15380 -197: ok 15381 -197: ok 15382 -197: ok 15383 -197: ok 15384 -197: ok 15385 -197: ok 15386 -197: ok 15387 -197: ok 15388 -197: ok 15389 -197: ok 15390 -197: ok 15391 -197: ok 15392 -197: ok 15393 -197: ok 15394 -197: ok 15395 -197: ok 15396 -197: ok 15397 -197: ok 15398 -197: ok 15399 -197: ok 15400 -197: ok 15401 -197: ok 15402 -197: ok 15403 -197: ok 15404 -197: ok 15405 -197: ok 15406 -197: ok 15407 -197: ok 15408 -197: ok 15409 -197: ok 15410 -197: ok 15411 -197: ok 15412 -197: ok 15413 -197: ok 15414 -197: ok 15415 -197: ok 15416 -197: ok 15417 -197: ok 15418 -197: ok 15419 -197: ok 15420 -197: ok 15421 -197: ok 15422 -197: ok 15423 -197: ok 15424 -197: ok 15425 -197: ok 15426 -197: ok 15427 -197: ok 15428 -197: ok 15429 -197: ok 15430 -197: ok 15431 -197: ok 15432 -197: ok 15433 -197: ok 15434 -197: ok 15435 -197: ok 15436 -197: ok 15437 -197: ok 15438 -197: ok 15439 -197: ok 15440 -197: ok 15441 -197: ok 15442 -197: ok 15443 -197: ok 15444 -197: ok 15445 -197: ok 15446 -197: ok 15447 -197: ok 15448 -197: ok 15449 -197: ok 15450 -197: ok 15451 -197: ok 15452 -197: ok 15453 -197: ok 15454 -197: ok 15455 -197: ok 15456 -197: ok 15457 -197: ok 15458 -197: ok 15459 -197: ok 15460 -197: ok 15461 -197: ok 15462 -197: ok 15463 -197: ok 15464 -197: ok 15465 -197: ok 15466 -197: ok 15467 -197: ok 15468 -197: ok 15469 -197: ok 15470 -197: ok 15471 -197: ok 15472 -197: ok 15473 -197: ok 15474 -197: ok 15475 -197: ok 15476 -197: ok 15477 -197: ok 15478 -197: ok 15479 -197: ok 15480 -197: ok 15481 -197: ok 15482 -197: ok 15483 -197: ok 15484 -197: ok 15485 -197: ok 15486 -197: ok 15487 -197: ok 15488 -197: ok 15489 -197: ok 15490 -197: ok 15491 -197: ok 15492 -197: ok 15493 -197: ok 15494 -197: ok 15495 -197: ok 15496 -197: ok 15497 -197: ok 15498 -197: ok 15499 -197: ok 15500 -197: ok 15501 -197: ok 15502 -197: ok 15503 -197: ok 15504 -197: ok 15505 -197: ok 15506 -197: ok 15507 -197: ok 15508 -197: ok 15509 -197: ok 15510 -197: ok 15511 -197: ok 15512 -197: ok 15513 -197: ok 15514 -197: ok 15515 -197: ok 15516 -197: ok 15517 -197: ok 15518 -197: ok 15519 -197: ok 15520 -197: ok 15521 -197: ok 15522 -197: ok 15523 -197: ok 15524 -197: ok 15525 -197: ok 15526 -197: ok 15527 -197: ok 15528 -197: ok 15529 -197: ok 15530 -197: ok 15531 -197: ok 15532 -197: ok 15533 -197: ok 15534 -197: ok 15535 -197: ok 15536 -197: ok 15537 -197: ok 15538 -197: ok 15539 -197: ok 15540 -197: ok 15541 -197: ok 15542 -197: ok 15543 -197: ok 15544 -197: ok 15545 -197: ok 15546 -197: ok 15547 -197: ok 15548 -197: ok 15549 -197: ok 15550 -197: ok 15551 -197: ok 15552 -197: ok 15553 -197: ok 15554 -197: ok 15555 -197: ok 15556 -197: ok 15557 -197: ok 15558 -197: ok 15559 -197: ok 15560 -197: ok 15561 -197: ok 15562 -197: ok 15563 -197: ok 15564 -197: ok 15565 -197: ok 15566 -197: ok 15567 -197: ok 15568 -197: ok 15569 -197: ok 15570 -197: ok 15571 -197: ok 15572 -197: ok 15573 -197: ok 15574 -197: ok 15575 -197: ok 15576 -197: ok 15577 -197: ok 15578 -197: ok 15579 -197: ok 15580 -197: ok 15581 -197: ok 15582 -197: ok 15583 -197: ok 15584 -197: ok 15585 -197: ok 15586 -197: ok 15587 -197: ok 15588 -197: ok 15589 -197: ok 15590 -197: ok 15591 -197: ok 15592 -197: ok 15593 -197: ok 15594 -197: ok 15595 -197: ok 15596 -197: ok 15597 -197: ok 15598 -197: ok 15599 -197: ok 15600 -197: ok 15601 -197: ok 15602 -197: ok 15603 -197: ok 15604 -197: ok 15605 -197: ok 15606 -197: ok 15607 -197: ok 15608 -197: ok 15609 -197: ok 15610 -197: ok 15611 -197: ok 15612 -197: ok 15613 -197: ok 15614 -197: ok 15615 -197: ok 15616 -197: ok 15617 -197: ok 15618 -197: ok 15619 -197: ok 15620 -197: ok 15621 -197: ok 15622 -197: ok 15623 -197: ok 15624 -197: ok 15625 -197: ok 15626 -197: ok 15627 -197: ok 15628 -197: ok 15629 -197: ok 15630 -197: ok 15631 -197: ok 15632 -197: ok 15633 -197: ok 15634 -197: ok 15635 -197: ok 15636 -197: ok 15637 -197: ok 15638 -197: ok 15639 -197: ok 15640 -197: ok 15641 -197: ok 15642 -197: ok 15643 -197: ok 15644 -197: ok 15645 -197: ok 15646 -197: ok 15647 -197: ok 15648 -197: ok 15649 -197: ok 15650 -197: ok 15651 -197: ok 15652 -197: ok 15653 -197: ok 15654 -197: ok 15655 -197: ok 15656 -197: ok 15657 -197: ok 15658 -197: ok 15659 -197: ok 15660 -197: ok 15661 -197: ok 15662 -197: ok 15663 -197: ok 15664 -197: ok 15665 -197: ok 15666 -197: ok 15667 -197: ok 15668 -197: ok 15669 -197: ok 15670 -197: ok 15671 -197: ok 15672 -197: ok 15673 -197: ok 15674 -197: ok 15675 -197: ok 15676 -197: ok 15677 -197: ok 15678 -197: ok 15679 -197: ok 15680 -197: ok 15681 -197: ok 15682 -197: ok 15683 -197: ok 15684 -197: ok 15685 -197: ok 15686 -197: ok 15687 -197: ok 15688 -197: ok 15689 -197: ok 15690 -197: ok 15691 -197: ok 15692 -197: ok 15693 -197: ok 15694 -197: ok 15695 -197: ok 15696 -197: ok 15697 -197: ok 15698 -197: ok 15699 -197: ok 15700 -197: ok 15701 -197: ok 15702 -197: ok 15703 -197: ok 15704 -197: ok 15705 -197: ok 15706 -197: ok 15707 -197: ok 15708 -197: ok 15709 -197: ok 15710 -197: ok 15711 -197: ok 15712 -197: ok 15713 -197: ok 15714 -197: ok 15715 -197: ok 15716 -197: ok 15717 -197: ok 15718 -197: ok 15719 -197: ok 15720 -197: ok 15721 -197: ok 15722 -197: ok 15723 -197: ok 15724 -197: ok 15725 -197: ok 15726 -197: ok 15727 -197: ok 15728 -197: ok 15729 -197: ok 15730 -197: ok 15731 -197: ok 15732 -197: ok 15733 -197: ok 15734 -197: ok 15735 -197: ok 15736 -197: ok 15737 -197: ok 15738 -197: ok 15739 -197: ok 15740 -197: ok 15741 -197: ok 15742 -197: ok 15743 -197: ok 15744 -197: ok 15745 -197: ok 15746 -197: ok 15747 -197: ok 15748 -197: ok 15749 -197: ok 15750 -197: ok 15751 -197: ok 15752 -197: ok 15753 -197: ok 15754 -197: ok 15755 -197: ok 15756 -197: ok 15757 -197: ok 15758 -197: ok 15759 -197: ok 15760 -197: ok 15761 -197: ok 15762 -197: ok 15763 -197: ok 15764 -197: ok 15765 -197: ok 15766 -197: ok 15767 -197: ok 15768 -197: ok 15769 -197: ok 15770 -197: ok 15771 -197: ok 15772 -197: ok 15773 -197: ok 15774 -197: ok 15775 -197: ok 15776 -197: ok 15777 -197: ok 15778 -197: ok 15779 -197: ok 15780 -197: ok 15781 -197: ok 15782 -197: ok 15783 -197: ok 15784 -197: ok 15785 -197: ok 15786 -197: ok 15787 -197: ok 15788 -197: ok 15789 -197: ok 15790 -197: ok 15791 -197: ok 15792 -197: ok 15793 -197: ok 15794 -197: ok 15795 -197: ok 15796 -197: ok 15797 -197: ok 15798 -197: ok 15799 -197: ok 15800 -197: ok 15801 -197: ok 15802 -197: ok 15803 -197: ok 15804 -197: ok 15805 -197: ok 15806 -197: ok 15807 -197: ok 15808 -197: ok 15809 -197: ok 15810 -197: ok 15811 -197: ok 15812 -197: ok 15813 -197: ok 15814 -197: ok 15815 -197: ok 15816 -197: ok 15817 -197: ok 15818 -197: ok 15819 -197: ok 15820 -197: ok 15821 -197: ok 15822 -197: ok 15823 -197: ok 15824 -197: ok 15825 -197: ok 15826 -197: ok 15827 -197: ok 15828 -197: ok 15829 -197: ok 15830 -197: ok 15831 -197: ok 15832 -197: ok 15833 -197: ok 15834 -197: ok 15835 -197: ok 15836 -197: ok 15837 -197: ok 15838 -197: ok 15839 -197: ok 15840 -197: ok 15841 -197: ok 15842 -197: ok 15843 -197: ok 15844 -197: ok 15845 -197: ok 15846 -197: ok 15847 -197: ok 15848 -197: ok 15849 -197: ok 15850 -197: ok 15851 -197: ok 15852 -197: ok 15853 -197: ok 15854 -197: ok 15855 -197: ok 15856 -197: ok 15857 -197: ok 15858 -197: ok 15859 -197: ok 15860 -197: ok 15861 -197: ok 15862 -197: ok 15863 -197: ok 15864 -197: ok 15865 -197: ok 15866 -197: ok 15867 -197: ok 15868 -197: ok 15869 -197: ok 15870 -197: ok 15871 -197: ok 15872 -197: ok 15873 -197: ok 15874 -197: ok 15875 -197: ok 15876 -197: ok 15877 -197: ok 15878 -197: ok 15879 -197: ok 15880 -197: ok 15881 -197: ok 15882 -197: ok 15883 -197: ok 15884 -197: ok 15885 -197: ok 15886 -197: ok 15887 -197: ok 15888 -197: ok 15889 -197: ok 15890 -197: ok 15891 -197: ok 15892 -197: ok 15893 -197: ok 15894 -197: ok 15895 -197: ok 15896 -197: ok 15897 -197: ok 15898 -197: ok 15899 -197: ok 15900 -197: ok 15901 -197: ok 15902 -197: ok 15903 -197: ok 15904 -197: ok 15905 -197: ok 15906 -197: ok 15907 -197: ok 15908 -197: ok 15909 -197: ok 15910 -197: ok 15911 -197: ok 15912 -197: ok 15913 -197: ok 15914 -197: ok 15915 -197: ok 15916 -197: ok 15917 -197: ok 15918 -197: ok 15919 -197: ok 15920 -197: ok 15921 -197: ok 15922 -197: ok 15923 -197: ok 15924 -197: ok 15925 -197: ok 15926 -197: ok 15927 -197: ok 15928 -197: ok 15929 -197: ok 15930 -197: ok 15931 -197: ok 15932 -197: ok 15933 -197: ok 15934 -197: ok 15935 -197: ok 15936 -197: ok 15937 -197: ok 15938 -197: ok 15939 -197: ok 15940 -197: ok 15941 -197: ok 15942 -197: ok 15943 -197: ok 15944 -197: ok 15945 -197: ok 15946 -197: ok 15947 -197: ok 15948 -197: ok 15949 -197: ok 15950 -197: ok 15951 -197: ok 15952 -197: ok 15953 -197: ok 15954 -197: ok 15955 -197: ok 15956 -197: ok 15957 -197: ok 15958 -197: ok 15959 -197: ok 15960 -197: ok 15961 -197: ok 15962 -197: ok 15963 -197: ok 15964 -197: ok 15965 -197: ok 15966 -197: ok 15967 -197: ok 15968 -197: ok 15969 -197: ok 15970 -197: ok 15971 -197: ok 15972 -197: ok 15973 -197: ok 15974 -197: ok 15975 -197: ok 15976 -197: ok 15977 -197: ok 15978 -197: ok 15979 -197: ok 15980 -197: ok 15981 -197: ok 15982 -197: ok 15983 -197: ok 15984 -197: ok 15985 -197: ok 15986 -197: ok 15987 -197: ok 15988 -197: ok 15989 -197: ok 15990 -197: ok 15991 -197: ok 15992 -197: ok 15993 -197: ok 15994 -197: ok 15995 -197: ok 15996 -197: ok 15997 -197: ok 15998 -197: ok 15999 -197: ok 16000 -197: # math: passed testEigenvectors -197: 1..16000 -197: # math: all tests are successful -198: # Unit tests for OBMol -198: ok 1 -198: ok 2 -198: ok 3 -198: ok 4 -198: ok 5 -198: ok 6 -198: ok 7 -198: ok 8 -198: ok 9 -198: ok 10 -198: ok 11 -198: ok 12 -198: ok 13 -198: ============================== -198: *** Open Babel Warning in GetSpacedFormula -198: Skipping unknown element with atomic number 200 -198: ok 14 -198: ok 15 0 -198: 1..15 -199: # Unit tests for OBMol -199: ok 1 -199: ok 2! -199: ok 3! -199: ok 4! -199: ok 5! -199: ok 6! -199: ok 7! -199: ok 8! -199: 1..6 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhv_154.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhx_ftb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ni1_2c5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nis_ntc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nj5_p5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nje_dcm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl4_ftl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl9_989.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nm6_l86.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmk_sfm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmq_160.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nms_161.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmu_mtt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmx_fdm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmz_nym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nn3_2dt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nnk_ce2.sdf -185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) -185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) -185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) -185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) -185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) -185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) -185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) -185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) -185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) -185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) -185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) -185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) -185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) -185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) -185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) -185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) -185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) -185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) -185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) -185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) -177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) -177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) -177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00) -177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00) -177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06) -177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00) -177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00) -177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06) -177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00) -177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00) -177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00) -177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05) -177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00) -177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00) -177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04) -177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00) -177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00) -177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00) -177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03) -177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00) -177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00) -177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08) -177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00) -177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00) -177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00) -177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06) -177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05) -177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04) -177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00) -177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00) -177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05) -177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01) -177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05) -177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00) -177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00) -177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24) -177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) -177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) -177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) -183/229 Test #197: test_math_4 ...................... Passed 0.53 sec -184/229 Test #198: test_mol_1 ....................... Passed 0.51 sec -185/229 Test #199: test_pdbreadfile_1 ............... Passed 0.29 sec -test 203 - Start 203: test_phmodel_1 - -203: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" -203: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -203: Environment variables: -203: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -203: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -203: Test timeout computed to be: 1500 -test 204 - Start 204: test_residue_1 - -204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" -204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -204: Environment variables: -204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -204: Test timeout computed to be: 1500 -test 205 - Start 205: test_ringtest_1 - -205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" -205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -205: Environment variables: -205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -205: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1no6_794.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1now_ifg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1npv_l27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nq7_arl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqa_g3h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqv_lmz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqw_5yl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqx_rlp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nrl_srl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nsg_rad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nt1_t76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nup_nmn.sdf -205: # Testing ring perception... -173: ok 999 # number of heavy atoms match -173: ok 1000 # number of heavy atoms match -173: ok 1001 # number of heavy atoms match -173: ok 1002 # number of heavy atoms match -173: ok 1003 # number of heavy atoms match -173: ok 1004 # number of heavy atoms match -173: ok 1005 # number of heavy atoms match -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nuq_nxx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nvs_ucm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwg_bgn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwl_964.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nx8_n7p.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) -177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) -177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05) -177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03) -177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06) -177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00) -177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00) -177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61) -177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56) -177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01) -177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00) -177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00) -177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13) -177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03) -177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03) -177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00) -177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00) -177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25) -177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21) -177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04) -177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00) -177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00) -177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10) -177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28) -177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00) -177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00) -177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00) -177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16) -177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16) -177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01) -177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) -177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) -185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) -185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) -185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) -185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) -185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) -185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) -185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) -185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) -185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) -185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) -185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) -185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) -185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) -185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) -185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) -185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) -185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) -185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) -185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) -185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) -185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) -185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) -185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) -185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nxy_sm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nym_cxb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nyx_drf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nz7_901.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o07_mxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o08_g16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o0o_a2p.sdf -178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) -178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) -178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) -178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) -178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) -178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) -178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) -178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) -178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) -178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) -178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) -178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) -178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) -178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) -178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) -178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) -178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) -178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) -178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) -178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) -178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) -178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) -178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) -178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) -178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) -178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) -178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) -178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) -178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) -178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) -178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) -186/229 Test #173: test_cansmi_1 .................... Passed 2.86 sec -test 206 - Start 206: test_smartstest_1 - -206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" -206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -206: Environment variables: -206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -206: Test timeout computed to be: 1500 -203: # Asp -203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O -203: ok 1 -203: #pH = 3.9 : [NH3+]C(CC(=O)[O-])C(=O)O -203: ok 2 -203: #pH = 7.4 : [NH3+]C(CC(=O)[O-])C(=O)[O-] -203: ok 3 -203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-] -203: ok 4 -203: # Glu -203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O -203: ok 5 -203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] -203: #pH = 7.4 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] -203: ok 6 -203: #pH = 13.0 : NC(CCC(=O)[O-])C(=O)[O-] -203: ok 7 -203: # His -203: #pH = 1.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)O -203: ok 8 -203: #pH = 5.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)[O-] -203: ok 9 -203: #pH = 7.4 : [NH3+]C(Cc1nc[nH]c1)C(=O)[O-] -203: ok 10 -203: #pH = 13.0 : NC(Cc1nc[nH]c1)C(=O)[O-] -203: ok 11 -203: # Lys -206: -203: #pH = 1.0 : [NH3+]C(CCCC[NH3+])C(=O)O -203: ok 12 -203: #pH = 7.4 : [NH3+]C(CCCC[NH3+])C(=O)[O-] -203: ok 13 -203: #pH = 9.0 : [NH3+]C(CCCC[NH3+])C(=O)[O-] -203: #pH = 13.0 : NC(CCCCN)C(=O)[O-] -203: ok 14 -203: # Tyr -203: #pH = 1.0 : [NH3+]C(Cc1ccc(O)cc1)C(=O)O -203: ok 15 -203: #pH = 7.4 : [NH3+]C(Cc1ccc(O)cc1)C(=O)[O-] -203: ok 16 -203: #pH = 10.05 : NC(Cc1ccc(O)cc1)C(=O)[O-] -203: ok 17 -203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-] -203: ok 18 -203: # Arg -203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O -203: ok 19 -203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-] -203: ok 20 -203: #pH = 11.0 : NC(CCCNC(=[NH2+])N)C(=O)[O-] -203: ok 21 -203: #pH = 13.0 : NC(CCCNC(=N)N)C(=O)[O-] -203: ok 22 -203: # Gly-Gly -203: #pH = 1.0 : [NH3+]CC(=O)NCC(=O)O -203: ok 23 -203: #pH = 7.4 : [NH3+]CC(=O)NCC(=O)[O-] -203: ok 24 -203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] -203: ok 25 -203: 1..25 -187/229 Test #203: test_phmodel_1 ................... Passed 0.25 sec -test 207 - Start 207: test_smartsparse_1 - -207: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" -207: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -207: Environment variables: -207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -207: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1s_1nh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1t_2nh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2h_cr3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2j_656.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2l_762.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2o_950.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2p_972.sdf -207: # Testing SMARTS Parsing... -207: ok 1 -207: ok 2 -207: ok 3 -207: ok 4 -207: ok 5 -207: ok 6 -207: ok 7 -207: ok 8 -207: ok 9 -207: ok 10 -207: ok 11 -207: ok 12 -207: ok 13 -207: ok 14 -207: ok 15 -207: ok 16 -207: ok 17 -207: ok 18 -207: ok 19 -207: ok 20 -207: ok 21 -207: ok 22 -207: ok 23 -207: ok 24 -207: ok 25 -207: ok 26 -207: ok 27 -207: ok 28 -207: ok 29 -207: ok 30 -207: ok 31 -207: ok 32 -207: ok 33 -207: ok 34 -207: ok 35 -207: ok 36 -207: ok 37 -207: ok 38 -207: ok 39 -207: ok 40 -207: ok 41 -207: ok 42 -207: ok 43 -207: ok 44 -207: ok 45 -207: ok 46 -207: ok 47 -207: ok 48 -207: ok 49 -207: ok 50 -207: ok 51 -207: ok 52 -207: ok 53 -207: ok 54 -207: ok 55 -207: ok 56 -207: ok 57 -207: ok 58 -207: ok 59 -207: ok 60 -207: ok 61 -207: ok 62 -207: ok 63 -207: ok 64 -207: ok 65 -207: ok 66 -207: ok 67 -207: ok 68 -207: ok 69 -207: ok 70 -207: ok 71 -207: ok 72 -207: ok 73 -207: ok 74 -207: ok 75 -207: ok 76 -207: ok 77 -207: ok 78 -207: ok 79 -207: ok 80 -207: ok 81 -207: ok 82 -207: ok 83 -207: ok 84 -207: ok 85 -207: ok 86 -207: ok 87 -207: ok 88 -207: ok 89 -207: ok 90 -207: ok 91 -207: ok 92 -207: ok 93 -207: ok 94 -207: ok 95 -207: ok 96 -207: ok 97 -207: ok 98 -207: ok 99 -207: ok 100 -207: ok 101 -207: ok 102 -207: ok 103 -207: ok 104 -207: ok 105 -207: ok 106 -207: ok 107 -207: ok 108 -207: ok 109 -207: ok 110 -207: ok 111 -207: ok 112 -207: ok 113 -207: ok 114 -207: ok 115 -207: ok 116 -207: ok 117 -207: ok 118 -207: ok 119 -207: ok 120 -207: ok 121 -207: ok 122 -207: ok 123 -207: ok 124 -207: ok 125 -207: ok 126 -207: ok 127 -207: ok 128 -207: ok 129 -207: ok 130 -207: ok 131 -207: ok 132 -207: ok 133 -207: ok 134 -207: ok 135 -207: ok 136 -207: ok 137 -207: ok 138 -207: ok 139 -207: ok 140 -207: ok 141 -207: ok 142 -207: ok 143 -207: ok 144 -207: ok 145 -207: ok 146 -207: ok 147 -207: ok 148 -207: ok 149 -207: ok 150 -207: ok 151 -207: ok 152 -207: ok 153 -207: ok 154 -207: ok 155 -207: ok 156 -207: ok 157 -207: ok 158 -207: ok 159 -207: ok 160 -207: ok 161 -207: ok 162 -207: ok 163 -207: ok 164 -207: ok 165 -207: ok 166 -207: ok 167 -207: ok 168 -207: ok 169 -207: ok 170 -207: ok 171 -207: ok 172 -207: ok 173 -207: ok 174 -207: ok 175 -207: ok 176 -207: ok 177 -207: ok 178 -207: ok 179 -207: ok 180 -207: ok 181 -207: ok 182 -207: ok 183 -207: ok 184 -207: ok 185 -207: ok 186 -207: ok 187 -207: ok 188 -207: ok 189 -207: ok 190 -207: ok 191 -207: ok 192 -207: ok 193 -207: ok 194 -207: ok 195 -207: ok 196 -207: ok 197 -207: ok 198 -207: ok 199 -207: ok 200 -207: ok 201 -207: ok 202 -207: ok 203 -207: ok 204 -207: ok 205 -207: ok 206 -207: ok 207 -207: ok 208 -207: ok 209 -207: ok 210 -207: ok 211 -207: ok 212 -207: ok 213 -207: ok 214 -207: ok 215 -207: ok 216 -207: ok 217 -207: ok 218 -207: ok 219 -207: ok 220 -207: ok 221 -207: ok 222 -207: ok 223 -207: ok 224 -207: ok 225 -207: ok 226 -207: ok 227 -207: ok 228 -207: 1..228 -188/229 Test #207: test_smartsparse_1 ............... Passed 0.03 sec -test 208 - Start 208: test_smilesmatch_1 - -208: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" -208: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -208: Environment variables: -208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -208: Test timeout computed to be: 1500 -208: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2q_991.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2t_783.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2u_847.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2z_312.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o30_693.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o35_802.sdf -205: ok 1 # correct ring bond data -205: ok 2 # correct ring bond data -205: ok 3 # correct ring bond data -205: ok 4 # correct ring bond data -205: ok 5 # correct ring bond data -205: ok 6 # correct ring bond data -205: ok 7 # correct ring bond data -205: ok 8 # correct ring bond data -205: ok 9 # correct ring bond data -205: ok 10 # correct ring bond data -205: ok 11 # correct ring bond data -205: ok 12 # correct ring bond data -205: ok 13 # correct ring bond data -205: ok 14 # SSSR size matches reference -205: ok 15 # correct SSSR count -205: ok 16 # ring membership passed -205: ok 17 # correct SSSR count -205: ok 18 # ring membership passed -205: ok 19 # correct SSSR count -205: ok 20 # ring membership passed -205: ok 21 # correct SSSR count -205: ok 22 # ring membership passed -205: ok 23 # correct SSSR count -205: ok 24 # ring membership passed -205: ok 25 # correct SSSR count -205: ok 26 # ring membership passed -205: ok 27 # correct SSSR count -205: ok 28 # ring membership passed -205: ok 29 # correct SSSR count -205: ok 30 # ring membership passed -205: ok 31 # correct SSSR count -205: ok 32 # ring membership passed -205: ok 33 # correct SSSR count -205: ok 34 # ring membership passed -205: ok 35 # correct SSSR count -205: ok 36 # ring membership passed -205: ok 37 # correct SSSR count -205: ok 38 # ring membership passed -205: ok 39 # correct ring bond data -205: ok 40 # correct ring bond data -205: ok 41 # correct ring bond data -205: ok 42 # correct ring bond data -205: ok 43 # correct ring bond data -205: ok 44 # correct ring bond data -205: ok 45 # correct ring bond data -205: ok 46 # correct ring bond data -205: ok 47 # correct ring bond data -205: ok 48 # correct ring bond data -205: ok 49 # correct ring bond data -205: ok 50 # correct ring bond data -205: ok 51 # correct ring bond data -205: ok 52 # correct ring bond data -205: ok 53 # correct ring bond data -205: ok 54 # SSSR size matches reference -205: ok 55 # correct SSSR count -205: ok 56 # ring membership passed -205: ok 57 # correct SSSR count -205: ok 58 # ring membership passed -205: ok 59 # correct SSSR count -205: ok 60 # ring membership passed -205: ok 61 # correct SSSR count -205: ok 62 # ring membership passed -205: ok 63 # correct SSSR count -205: ok 64 # ring membership passed -205: ok 65 # correct SSSR count -205: ok 66 # ring membership passed -205: ok 67 # correct SSSR count -205: ok 68 # ring membership passed -205: ok 69 # correct SSSR count -205: ok 70 # ring membership passed -205: ok 71 # correct SSSR count -205: ok 72 # ring membership passed -205: ok 73 # correct SSSR count -205: ok 74 # ring membership passed -205: ok 75 # correct SSSR count -205: ok 76 # ring membership passed -205: ok 77 # correct SSSR count -205: ok 78 # ring membership passed -205: ok 79 # correct SSSR count -205: ok 80 # ring membership passed -205: ok 81 # correct SSSR count -205: ok 82 # ring membership passed -205: ok 83 # correct ring bond data -205: ok 84 # correct ring bond data -205: ok 85 # correct ring bond data -205: ok 86 # correct ring bond data -205: ok 87 # correct ring bond data -205: ok 88 # correct ring bond data -205: ok 89 # correct ring bond data -205: ok 90 # correct ring bond data -205: ok 91 # correct ring bond data -205: ok 92 # correct ring bond data -205: ok 93 # SSSR size matches reference -205: ok 94 # correct SSSR count -205: ok 95 # ring membership passed -205: ok 96 # correct SSSR count -205: ok 97 # ring membership passed -205: ok 98 # correct SSSR count -205: ok 99 # ring membership passed -205: ok 100 # correct SSSR count -205: ok 101 # ring membership passed -205: ok 102 # correct SSSR count -205: ok 103 # ring membership passed -205: ok 104 # correct SSSR count -205: ok 105 # ring membership passed -205: ok 106 # correct SSSR count -205: ok 107 # ring membership passed -205: ok 108 # correct SSSR count -205: ok 109 # ring membership passed -205: ok 110 # correct SSSR count -205: ok 111 # ring membership passed -205: ok 112 # correct SSSR count -205: ok 113 # ring membership passed -205: ok 114 # correct ring bond data -205: ok 115 # correct ring bond data -205: ok 116 # correct ring bond data -205: ok 117 # correct ring bond data -205: ok 118 # correct ring bond data -205: ok 119 # correct ring bond data -205: ok 120 # correct ring bond data -205: ok 121 # correct ring bond data -205: ok 122 # correct ring bond data -205: ok 123 # correct ring bond data -205: ok 124 # correct ring bond data -205: ok 125 # correct ring bond data -205: ok 126 # correct ring bond data -205: ok 127 # correct ring bond data -205: ok 128 # correct ring bond data -205: ok 129 # correct ring bond data -205: ok 130 # correct ring bond data -205: ok 131 # correct ring bond data -205: ok 132 # correct ring bond data -205: ok 133 # correct ring bond data -205: ok 134 # correct ring bond data -205: ok 135 # correct ring bond data -205: ok 136 # correct ring bond data -205: ok 137 # correct ring bond data -205: ok 138 # SSSR size matches reference -205: ok 139 # correct SSSR count -205: ok 140 # ring membership passed -205: ok 141 # correct SSSR count -205: ok 142 # ring membership passed -205: ok 143 # correct SSSR count -205: ok 144 # ring membership passed -205: ok 145 # correct SSSR count -205: ok 146 # ring membership passed -205: ok 147 # correct SSSR count -205: ok 148 # ring membership passed -205: ok 149 # correct SSSR count -205: ok 150 # ring membership passed -205: ok 151 # correct SSSR count -205: ok 152 # ring membership passed -205: ok 153 # correct SSSR count -205: ok 154 # ring membership passed -205: ok 155 # correct SSSR count -205: ok 156 # ring membership passed -205: ok 157 # correct SSSR count -205: ok 158 # ring membership passed -205: ok 159 # correct SSSR count -205: ok 160 # ring membership passed -205: ok 161 # correct SSSR count -205: ok 162 # ring membership passed -205: ok 163 # correct SSSR count -205: ok 164 # ring membership passed -205: ok 165 # correct SSSR count -205: ok 166 # ring membership passed -205: ok 167 # correct SSSR count -205: ok 168 # ring membership passed -205: ok 169 # correct SSSR count -205: ok 170 # ring membership passed -205: ok 171 # correct SSSR count -205: ok 172 # ring membership passed -205: ok 173 # correct SSSR count -205: ok 174 # ring membership passed -205: ok 175 # correct SSSR count -205: ok 176 # ring membership passed -205: ok 177 # correct SSSR count -205: ok 178 # ring membership passed -205: ok 179 # correct SSSR count -205: ok 180 # ring membership passed -205: ok 181 # correct SSSR count -205: ok 182 # ring membership passed -205: ok 183 # correct ring bond data -205: ok 184 # correct ring bond data -205: ok 185 # correct ring bond data -205: ok 186 # correct ring bond data -205: ok 187 # correct ring bond data -205: ok 188 # correct ring bond data -205: ok 189 # correct ring bond data -205: ok 190 # correct ring bond data -205: ok 191 # correct ring bond data -205: ok 192 # correct ring bond data -205: ok 193 # correct ring bond data -205: ok 194 # correct ring bond data -205: ok 195 # correct ring bond data -205: ok 196 # correct ring bond data -205: ok 197 # correct ring bond data -205: ok 198 # correct ring bond data -205: ok 199 # correct ring bond data -205: ok 200 # correct ring bond data -205: ok 201 # correct ring bond data -205: ok 202 # correct ring bond data -205: ok 203 # correct ring bond data -205: ok 204 # correct ring bond data -205: ok 205 # correct ring bond data -205: ok 206 # correct ring bond data -205: ok 207 # SSSR size matches reference -205: ok 208 # correct SSSR count -205: ok 209 # ring membership passed -205: ok 210 # correct SSSR count -205: ok 211 # ring membership passed -205: ok 212 # correct SSSR count -205: ok 213 # ring membership passed -205: ok 214 # correct SSSR count -205: ok 215 # ring membership passed -205: ok 216 # correct SSSR count -205: ok 217 # ring membership passed -205: ok 218 # correct SSSR count -205: ok 219 # ring membership passed -205: ok 220 # correct SSSR count -205: ok 221 # ring membership passed -205: ok 222 # correct SSSR count -205: ok 223 # ring membership passed -205: ok 224 # correct SSSR count -205: ok 225 # ring membership passed -205: ok 226 # correct SSSR count -205: ok 227 # ring membership passed -205: ok 228 # correct SSSR count -205: ok 229 # ring membership passed -205: ok 230 # correct SSSR count -205: ok 231 # ring membership passed -205: ok 232 # correct SSSR count -205: ok 233 # ring membership passed -205: ok 234 # correct SSSR count -205: ok 235 # ring membership passed -205: ok 236 # correct SSSR count -205: ok 237 # ring membership passed -205: ok 238 # correct SSSR count -205: ok 239 # ring membership passed -205: ok 240 # correct SSSR count -205: ok 241 # ring membership passed -205: ok 242 # correct SSSR count -205: ok 243 # ring membership passed -205: ok 244 # correct SSSR count -205: ok 245 # ring membership passed -205: ok 246 # correct SSSR count -205: ok 247 # ring membership passed -205: ok 248 # correct SSSR count -205: ok 249 # ring membership passed -205: ok 250 # correct SSSR count -205: ok 251 # ring membership passed -205: ok 252 # correct ring bond data -205: ok 253 # correct ring bond data -205: ok 254 # correct ring bond data -205: ok 255 # correct ring bond data -205: ok 256 # correct ring bond data -205: ok 257 # correct ring bond data -205: ok 258 # correct ring bond data -205: ok 259 # correct ring bond data -205: ok 260 # correct ring bond data -205: ok 261 # correct ring bond data -205: ok 262 # correct ring bond data -205: ok 263 # correct ring bond data -205: ok 264 # correct ring bond data -205: ok 265 # correct ring bond data -205: ok 266 # correct ring bond data -205: ok 267 # correct ring bond data -205: ok 268 # correct ring bond data -205: ok 269 # correct ring bond data -205: ok 270 # correct ring bond data -205: ok 271 # correct ring bond data -205: ok 272 # correct ring bond data -205: ok 273 # correct ring bond data -205: ok 274 # correct ring bond data -205: ok 275 # correct ring bond data -205: ok 276 # correct ring bond data -205: ok 277 # SSSR size matches reference -205: ok 278 # correct SSSR count -205: ok 279 # ring membership passed -205: ok 280 # correct SSSR count -205: ok 281 # ring membership passed -205: ok 282 # correct SSSR count -205: ok 283 # ring membership passed -205: ok 284 # correct SSSR count -205: ok 285 # ring membership passed -205: ok 286 # correct SSSR count -205: ok 287 # ring membership passed -205: ok 288 # correct SSSR count -205: ok 289 # ring membership passed -205: ok 290 # correct SSSR count -205: ok 291 # ring membership passed -205: ok 292 # correct SSSR count -205: ok 293 # ring membership passed -205: ok 294 # correct SSSR count -205: ok 295 # ring membership passed -205: ok 296 # correct SSSR count -205: ok 297 # ring membership passed -205: ok 298 # correct SSSR count -205: ok 299 # ring membership passed -205: ok 300 # correct SSSR count -205: ok 301 # ring membership passed -205: ok 302 # correct SSSR count -205: ok 303 # ring membership passed -205: ok 304 # correct SSSR count -205: ok 305 # ring membership passed -205: ok 306 # correct SSSR count -205: ok 307 # ring membership passed -205: ok 308 # correct SSSR count -205: ok 309 # ring membership passed -205: ok 310 # correct SSSR count -205: ok 311 # ring membership passed -205: ok 312 # correct SSSR count -205: ok 313 # ring membership passed -205: ok 314 # correct SSSR count -205: ok 315 # ring membership passed -205: ok 316 # correct SSSR count -205: ok 317 # ring membership passed -205: ok 318 # correct SSSR count -205: ok 319 # ring membership passed -205: ok 320 # correct SSSR count -205: ok 321 # ring membership passed -205: ok 322 # correct SSSR count -205: ok 323 # ring membership passed -205: ok 324 # correct ring bond data -205: ok 325 # correct ring bond data -205: ok 326 # correct ring bond data -205: ok 327 # correct ring bond data -205: ok 328 # correct ring bond data -205: ok 329 # correct ring bond data -205: ok 330 # correct ring bond data -205: ok 331 # SSSR size matches reference -205: ok 332 # correct SSSR count -205: ok 333 # ring membership passed -205: ok 334 # correct SSSR count -205: ok 335 # ring membership passed -205: ok 336 # correct SSSR count -205: ok 337 # ring membership passed -205: ok 338 # correct SSSR count -205: ok 339 # ring membership passed -205: ok 340 # correct SSSR count -205: ok 341 # ring membership passed -205: ok 342 # correct SSSR count -205: ok 343 # ring membership passed -205: ok 344 # correct SSSR count -205: ok 345 # ring membership passed -205: ok 346 # correct SSSR count -205: ok 347 # ring membership passed -205: ok 348 # correct ring bond data -205: ok 349 # correct ring bond data -205: ok 350 # correct ring bond data -205: ok 351 # correct ring bond data -205: ok 352 # correct ring bond data -205: ok 353 # correct ring bond data -205: ok 354 # correct ring bond data -205: ok 355 # correct ring bond data -205: ok 356 # correct ring bond data -205: ok 357 # correct ring bond data -205: ok 358 # correct ring bond data -205: ok 359 # correct ring bond data -205: ok 360 # correct ring bond data -205: ok 361 # correct ring bond data -205: ok 362 # correct ring bond data -205: ok 363 # correct ring bond data -205: ok 364 # correct ring bond data -205: ok 365 # correct ring bond data -205: ok 366 # correct ring bond data -205: ok 367 # correct ring bond data -205: ok 368 # correct ring bond data -205: ok 369 # correct ring bond data -205: ok 370 # correct ring bond data -205: ok 371 # SSSR size matches reference -205: ok 372 # correct SSSR count -205: ok 373 # ring membership passed -205: ok 374 # correct SSSR count -205: ok 375 # ring membership passed -205: ok 376 # correct SSSR count -205: ok 377 # ring membership passed -205: ok 378 # correct SSSR count -205: ok 379 # ring membership passed -205: ok 380 # correct SSSR count -205: ok 381 # ring membership passed -205: ok 382 # correct SSSR count -205: ok 383 # ring membership passed -205: ok 384 # correct SSSR count -205: ok 385 # ring membership passed -205: ok 386 # correct SSSR count -205: ok 387 # ring membership passed -205: ok 388 # correct SSSR count -205: ok 389 # ring membership passed -205: ok 390 # correct SSSR count -205: ok 391 # ring membership passed -205: ok 392 # correct SSSR count -205: ok 393 # ring membership passed -205: ok 394 # correct SSSR count -205: ok 395 # ring membership passed -205: ok 396 # correct SSSR count -205: ok 397 # ring membership passed -205: ok 398 # correct SSSR count -205: ok 399 # ring membership passed -205: ok 400 # correct SSSR count -205: ok 401 # ring membership passed -205: ok 402 # correct SSSR count -205: ok 403 # ring membership passed -205: ok 404 # correct SSSR count -205: ok 405 # ring membership passed -205: ok 406 # correct SSSR count -205: ok 407 # ring membership passed -205: ok 408 # correct SSSR count -205: ok 409 # ring membership passed -205: ok 410 # correct SSSR count -205: ok 411 # ring membership passed -205: ok 412 # correct SSSR count -205: ok 413 # ring membership passed -205: ok 414 # correct ring bond data -205: ok 415 # correct ring bond data -205: ok 416 # correct ring bond data -205: ok 417 # correct ring bond data -205: ok 418 # correct ring bond data -205: ok 419 # correct ring bond data -205: ok 420 # correct ring bond data -205: ok 421 # correct ring bond data -205: ok 422 # correct ring bond data -205: ok 423 # correct ring bond data -205: ok 424 # SSSR size matches reference -205: ok 425 # correct SSSR count -205: ok 426 # ring membership passed -205: ok 427 # correct SSSR count -205: ok 428 # ring membership passed -205: ok 429 # correct SSSR count -205: ok 430 # ring membership passed -205: ok 431 # correct SSSR count -205: ok 432 # ring membership passed -205: ok 433 # correct SSSR count -205: ok 434 # ring membership passed -205: ok 435 # correct SSSR count -205: ok 436 # ring membership passed -205: ok 437 # correct SSSR count -205: ok 438 # ring membership passed -205: ok 439 # correct SSSR count -205: ok 440 # ring membership passed -205: ok 441 # correct SSSR count -205: ok 442 # ring membership passed -205: ok 443 # correct SSSR count -205: ok 444 # ring membership passed -205: ok 445 # correct ring bond data -205: ok 446 # correct ring bond data -205: ok 447 # correct ring bond data -205: ok 448 # correct ring bond data -205: ok 449 # correct ring bond data -205: ok 450 # correct ring bond data -205: ok 451 # correct ring bond data -205: ok 452 # correct ring bond data -205: ok 453 # correct ring bond data -205: ok 454 # correct ring bond data -205: ok 455 # correct ring bond data -205: ok 456 # correct ring bond data -205: ok 457 # correct ring bond data -205: ok 458 # correct ring bond data -205: ok 459 # SSSR size matches reference -205: ok 460 # correct SSSR count -205: ok 461 # ring membership passed -205: ok 462 # correct SSSR count -205: ok 463 # ring membership passed -205: ok 464 # correct SSSR count -205: ok 465 # ring membership passed -205: ok 466 # correct SSSR count -205: ok 467 # ring membership passed -205: ok 468 # correct SSSR count -205: ok 469 # ring membership passed -205: ok 470 # correct SSSR count -205: ok 471 # ring membership passed -205: ok 472 # correct SSSR count -205: ok 473 # ring membership passed -205: ok 474 # correct SSSR count -205: ok 475 # ring membership passed -205: ok 476 # correct SSSR count -205: ok 477 # ring membership passed -205: ok 478 # correct SSSR count -205: ok 479 # ring membership passed -205: ok 480 # correct SSSR count -205: ok 481 # ring membership passed -205: ok 482 # correct SSSR count -205: ok 483 # ring membership passed -205: ok 484 # correct SSSR count -205: ok 485 # ring membership passed -205: ok 486 # correct ring bond data -205: ok 487 # correct ring bond data -205: ok 488 # correct ring bond data -205: ok 489 # correct ring bond data -205: ok 490 # correct ring bond data -205: ok 491 # correct ring bond data -205: ok 492 # correct ring bond data -205: ok 493 # correct ring bond data -205: ok 494 # correct ring bond data -205: ok 495 # correct ring bond data -205: ok 496 # correct ring bond data -205: ok 497 # correct ring bond data -205: ok 498 # correct ring bond data -205: ok 499 # correct ring bond data -205: ok 500 # correct ring bond data -205: ok 501 # correct ring bond data -205: ok 502 # SSSR size matches reference -205: ok 503 # correct SSSR count -205: ok 504 # ring membership passed -205: ok 505 # correct SSSR count -205: ok 506 # ring membership passed -205: ok 507 # correct SSSR count -205: ok 508 # ring membership passed -205: ok 509 # correct SSSR count -205: ok 510 # ring membership passed -205: ok 511 # correct SSSR count -205: ok 512 # ring membership passed -205: ok 513 # correct SSSR count -205: ok 514 # ring membership passed -205: ok 515 # correct SSSR count -205: ok 516 # ring membership passed -205: ok 517 # correct SSSR count -205: ok 518 # ring membership passed -205: ok 519 # correct SSSR count -205: ok 520 # ring membership passed -205: ok 521 # correct SSSR count -205: ok 522 # ring membership passed -205: ok 523 # correct SSSR count -205: ok 524 # ring membership passed -205: ok 525 # correct SSSR count -205: ok 526 # ring membership passed -205: ok 527 # correct SSSR count -205: ok 528 # ring membership passed -205: ok 529 # correct SSSR count -205: ok 530 # ring membership passed -205: ok 531 # correct SSSR count -205: ok 532 # ring membership passed -205: ok 533 # correct ring bond data -205: ok 534 # correct ring bond data -205: ok 535 # correct ring bond data -205: ok 536 # correct ring bond data -205: ok 537 # correct ring bond data -205: ok 538 # correct ring bond data -205: ok 539 # correct ring bond data -205: ok 540 # correct ring bond data -205: ok 541 # correct ring bond data -205: ok 542 # correct ring bond data -205: ok 543 # correct ring bond data -205: ok 544 # correct ring bond data -205: ok 545 # correct ring bond data -205: ok 546 # correct ring bond data -205: ok 547 # correct ring bond data -205: ok 548 # SSSR size matches reference -205: ok 549 # correct SSSR count -205: ok 550 # ring membership passed -205: ok 551 # correct SSSR count -205: ok 552 # ring membership passed -205: ok 553 # correct SSSR count -205: ok 554 # ring membership passed -205: ok 555 # correct SSSR count -205: ok 556 # ring membership passed -205: ok 557 # correct SSSR count -205: ok 558 # ring membership passed -205: ok 559 # correct SSSR count -205: ok 560 # ring membership passed -205: ok 561 # correct SSSR count -205: ok 562 # ring membership passed -205: ok 563 # correct SSSR count -205: ok 564 # ring membership passed -205: ok 565 # correct SSSR count -205: ok 566 # ring membership passed -205: ok 567 # correct SSSR count -205: ok 568 # ring membership passed -205: ok 569 # correct SSSR count -205: ok 570 # ring membership passed -205: ok 571 # correct SSSR count -205: ok 572 # ring membership passed -205: ok 573 # correct SSSR count -205: ok 574 # ring membership passed -205: ok 575 # correct SSSR count -205: ok 576 # ring membership passed -205: ok 577 # correct ring bond data -205: ok 578 # correct ring bond data -205: ok 579 # correct ring bond data -205: ok 580 # correct ring bond data -205: ok 581 # correct ring bond data -205: ok 582 # correct ring bond data -205: ok 583 # correct ring bond data -205: ok 584 # correct ring bond data -205: ok 585 # correct ring bond data -205: ok 586 # correct ring bond data -205: ok 587 # correct ring bond data -205: ok 588 # correct ring bond data -205: ok 589 # correct ring bond data -205: ok 590 # correct ring bond data -205: ok 591 # correct ring bond data -205: ok 592 # correct ring bond data -205: ok 593 # SSSR size matches reference -205: ok 594 # correct SSSR count -205: ok 595 # ring membership passed -205: ok 596 # correct SSSR count -205: ok 597 # ring membership passed -205: ok 598 # correct SSSR count -205: ok 599 # ring membership passed -205: ok 600 # correct SSSR count -205: ok 601 # ring membership passed -205: ok 602 # correct SSSR count -205: ok 603 # ring membership passed -205: ok 604 # correct SSSR count -205: ok 605 # ring membership passed -205: ok 606 # correct SSSR count -205: ok 607 # ring membership passed -205: ok 608 # correct SSSR count -205: ok 609 # ring membership passed -205: ok 610 # correct SSSR count -205: ok 611 # ring membership passed -205: ok 612 # correct SSSR count -205: ok 613 # ring membership passed -205: ok 614 # correct SSSR count -205: ok 615 # ring membership passed -205: ok 616 # correct SSSR count -205: ok 617 # ring membership passed -205: ok 618 # correct SSSR count -205: ok 619 # ring membership passed -205: ok 620 # correct SSSR count -205: ok 621 # ring membership passed -205: ok 622 # correct SSSR count -205: ok 623 # ring membership passed -205: ok 624 # correct ring bond data -205: ok 625 # correct ring bond data -205: ok 626 # correct ring bond data -205: ok 627 # correct ring bond data -205: ok 628 # correct ring bond data -205: ok 629 # correct ring bond data -205: ok 630 # correct ring bond data -205: ok 631 # correct ring bond data -205: ok 632 # correct ring bond data -205: ok 633 # correct ring bond data -205: ok 634 # correct ring bond data -205: ok 635 # correct ring bond data -205: ok 636 # correct ring bond data -205: ok 637 # correct ring bond data -205: ok 638 # correct ring bond data -205: ok 639 # correct ring bond data -205: ok 640 # correct ring bond data -205: ok 641 # SSSR size matches reference -205: ok 642 # correct SSSR count -205: ok 643 # ring membership passed -205: ok 644 # correct SSSR count -205: ok 645 # ring membership passed -205: ok 646 # correct SSSR count -205: ok 647 # ring membership passed -205: ok 648 # correct SSSR count -205: ok 649 # ring membership passed -205: ok 650 # correct SSSR count -205: ok 651 # ring membership passed -205: ok 652 # correct SSSR count -205: ok 653 # ring membership passed -205: ok 654 # correct SSSR count -205: ok 655 # ring membership passed -205: ok 656 # correct SSSR count -205: ok 657 # ring membership passed -205: ok 658 # correct SSSR count -205: ok 659 # ring membership passed -205: ok 660 # correct SSSR count -205: ok 661 # ring membership passed -205: ok 662 # correct SSSR count -205: ok 663 # ring membership passed -205: ok 664 # correct SSSR count -205: ok 665 # ring membership passed -205: ok 666 # correct SSSR count -205: ok 667 # ring membership passed -205: ok 668 # correct SSSR count -205: ok 669 # ring membership passed -205: ok 670 # correct SSSR count -205: ok 671 # ring membership passed -205: ok 672 # correct SSSR count -205: ok 673 # ring membership passed -205: ok 674 # correct ring bond data -205: ok 675 # correct ring bond data -205: ok 676 # correct ring bond data -205: ok 677 # correct ring bond data -205: ok 678 # correct ring bond data -205: ok 679 # correct ring bond data -205: ok 680 # correct ring bond data -205: ok 681 # correct ring bond data -205: ok 682 # correct ring bond data -205: ok 683 # correct ring bond data -205: ok 684 # correct ring bond data -205: ok 685 # correct ring bond data -205: ok 686 # correct ring bond data -205: ok 687 # correct ring bond data -205: ok 688 # correct ring bond data -205: ok 689 # correct ring bond data -205: ok 690 # correct ring bond data -205: ok 691 # correct ring bond data -205: ok 692 # correct ring bond data -205: ok 693 # SSSR size matches reference -205: ok 694 # correct SSSR count -205: ok 695 # ring membership passed -205: ok 696 # correct SSSR count -205: ok 697 # ring membership passed -205: ok 698 # correct SSSR count -205: ok 699 # ring membership passed -205: ok 700 # correct SSSR count -205: ok 701 # ring membership passed -205: ok 702 # correct SSSR count -205: ok 703 # ring membership passed -205: ok 704 # correct SSSR count -205: ok 705 # ring membership passed -205: ok 706 # correct SSSR count -205: ok 707 # ring membership passed -205: ok 708 # correct SSSR count -205: ok 709 # ring membership passed -205: ok 710 # correct SSSR count -205: ok 711 # ring membership passed -205: ok 712 # correct SSSR count -205: ok 713 # ring membership passed -205: ok 714 # correct SSSR count -205: ok 715 # ring membership passed -205: ok 716 # correct SSSR count -205: ok 717 # ring membership passed -205: ok 718 # correct SSSR count -205: ok 719 # ring membership passed -205: ok 720 # correct SSSR count -205: ok 721 # ring membership passed -205: ok 722 # correct SSSR count -205: ok 723 # ring membership passed -205: ok 724 # correct SSSR count -205: ok 725 # ring membership passed -205: ok 726 # correct SSSR count -205: ok 727 # ring membership passed -205: ok 728 # correct SSSR count -205: ok 729 # ring membership passed -205: ok 730 # correct ring bond data -205: ok 731 # correct ring bond data -205: ok 732 # correct ring bond data -205: ok 733 # correct ring bond data -205: ok 734 # correct ring bond data -205: ok 735 # correct ring bond data -205: ok 736 # correct ring bond data -205: ok 737 # correct ring bond data -205: ok 738 # correct ring bond data -205: ok 739 # correct ring bond data -205: ok 740 # correct ring bond data -205: ok 741 # correct ring bond data -205: ok 742 # correct ring bond data -205: ok 743 # correct ring bond data -205: ok 744 # correct ring bond data -205: ok 745 # correct ring bond data -205: ok 746 # SSSR size matches reference -205: ok 747 # correct SSSR count -205: ok 748 # ring membership passed -205: ok 749 # correct SSSR count -205: ok 750 # ring membership passed -205: ok 751 # correct SSSR count -205: ok 752 # ring membership passed -205: ok 753 # correct SSSR count -205: ok 754 # ring membership passed -205: ok 755 # correct SSSR count -205: ok 756 # ring membership passed -205: ok 757 # correct SSSR count -205: ok 758 # ring membership passed -205: ok 759 # correct SSSR count -205: ok 760 # ring membership passed -205: ok 761 # correct SSSR count -205: ok 762 # ring membership passed -205: ok 763 # correct SSSR count -205: ok 764 # ring membership passed -205: ok 765 # correct SSSR count -205: ok 766 # ring membership passed -205: ok 767 # correct SSSR count -205: ok 768 # ring membership passed -205: ok 769 # correct SSSR count -205: ok 770 # ring membership passed -205: ok 771 # correct SSSR count -205: ok 772 # ring membership passed -205: ok 773 # correct SSSR count -205: ok 774 # ring membership passed -205: ok 775 # correct SSSR count -205: ok 776 # ring membership passed -205: ok 777 # correct ring bond data -205: ok 778 # correct ring bond data -205: ok 779 # correct ring bond data -205: ok 780 # correct ring bond data -205: ok 781 # correct ring bond data -205: ok 782 # correct ring bond data -205: ok 783 # correct ring bond data -205: ok 784 # correct ring bond data -205: ok 785 # correct ring bond data -205: ok 786 # correct ring bond data -205: ok 787 # correct ring bond data -205: ok 788 # correct ring bond data -205: ok 789 # correct ring bond data -205: ok 790 # correct ring bond data -205: ok 791 # correct ring bond data -205: ok 792 # correct ring bond data -205: ok 793 # correct ring bond data -205: ok 794 # SSSR size matches reference -205: ok 795 # correct SSSR count -205: ok 796 # ring membership passed -205: ok 797 # correct SSSR count -205: ok 798 # ring membership passed -205: ok 799 # correct SSSR count -205: ok 800 # ring membership passed -205: ok 801 # correct SSSR count -205: ok 802 # ring membership passed -205: ok 803 # correct SSSR count -205: ok 804 # ring membership passed -205: ok 805 # correct SSSR count -205: ok 806 # ring membership passed -205: ok 807 # correct SSSR count -205: ok 808 # ring membership passed -205: ok 809 # correct SSSR count -205: ok 810 # ring membership passed -205: ok 811 # correct SSSR count -205: ok 812 # ring membership passed -205: ok 813 # correct SSSR count -205: ok 814 # ring membership passed -205: ok 815 # correct SSSR count -205: ok 816 # ring membership passed -205: ok 817 # correct SSSR count -205: ok 818 # ring membership passed -205: ok 819 # correct SSSR count -205: ok 820 # ring membership passed -205: ok 821 # correct SSSR count -205: ok 822 # ring membership passed -205: ok 823 # correct SSSR count -205: ok 824 # ring membership passed -205: ok 825 # correct SSSR count -205: ok 826 # ring membership passed -205: ok 827 # correct ring bond data -205: ok 828 # correct ring bond data -205: ok 829 # correct ring bond data -205: ok 830 # correct ring bond data -205: ok 831 # correct ring bond data -205: ok 832 # correct ring bond data -205: ok 833 # correct ring bond data -205: ok 834 # correct ring bond data -205: ok 835 # correct ring bond data -205: ok 836 # correct ring bond data -205: ok 837 # correct ring bond data -205: ok 838 # correct ring bond data -205: ok 839 # correct ring bond data -205: ok 840 # correct ring bond data -205: ok 841 # correct ring bond data -205: ok 842 # correct ring bond data -205: ok 843 # correct ring bond data -205: ok 844 # correct ring bond data -205: ok 845 # correct ring bond data -205: ok 846 # correct ring bond data -205: ok 847 # correct ring bond data -205: ok 848 # correct ring bond data -205: ok 849 # SSSR size matches reference -205: ok 850 # correct SSSR count -205: ok 851 # ring membership passed -205: ok 852 # correct SSSR count -205: ok 853 # ring membership passed -205: ok 854 # correct SSSR count -205: ok 855 # ring membership passed -205: ok 856 # correct SSSR count -205: ok 857 # ring membership passed -205: ok 858 # correct SSSR count -205: ok 859 # ring membership passed -205: ok 860 # correct SSSR count -205: ok 861 # ring membership passed -205: ok 862 # correct SSSR count -205: ok 863 # ring membership passed -205: ok 864 # correct SSSR count -205: ok 865 # ring membership passed -205: ok 866 # correct SSSR count -205: ok 867 # ring membership passed -205: ok 868 # correct SSSR count -205: ok 869 # ring membership passed -205: ok 870 # correct SSSR count -205: ok 871 # ring membership passed -205: ok 872 # correct SSSR count -205: ok 873 # ring membership passed -205: ok 874 # correct SSSR count -205: ok 875 # ring membership passed -205: ok 876 # correct SSSR count -205: ok 877 # ring membership passed -205: ok 878 # correct SSSR count -205: ok 879 # ring membership passed -205: ok 880 # correct SSSR count -205: ok 881 # ring membership passed -205: ok 882 # correct SSSR count -205: ok 883 # ring membership passed -205: ok 884 # correct SSSR count -205: ok 885 # ring membership passed -205: ok 886 # correct SSSR count -205: ok 887 # ring membership passed -205: ok 888 # correct SSSR count -205: ok 889 # ring membership passed -205: ok 890 # correct ring bond data -205: ok 891 # correct ring bond data -205: ok 892 # correct ring bond data -205: ok 893 # correct ring bond data -205: ok 894 # correct ring bond data -205: ok 895 # correct ring bond data -205: ok 896 # correct ring bond data -205: ok 897 # correct ring bond data -205: ok 898 # correct ring bond data -205: ok 899 # correct ring bond data -205: ok 900 # correct ring bond data -205: ok 901 # correct ring bond data -205: ok 902 # correct ring bond data -205: ok 903 # correct ring bond data -205: ok 904 # correct ring bond data -205: ok 905 # correct ring bond data -205: ok 906 # correct ring bond data -205: ok 907 # correct ring bond data -205: ok 908 # correct ring bond data -205: ok 909 # correct ring bond data -205: ok 910 # correct ring bond data -205: ok 911 # correct ring bond data -205: ok 912 # correct ring bond data -205: ok 913 # SSSR size matches reference -205: ok 914 # correct SSSR count -205: ok 915 # ring membership passed -205: ok 916 # correct SSSR count -205: ok 917 # ring membership passed -205: ok 918 # correct SSSR count -205: ok 919 # ring membership passed -205: ok 920 # correct SSSR count -205: ok 921 # ring membership passed -205: ok 922 # correct SSSR count -205: ok 923 # ring membership passed -205: ok 924 # correct SSSR count -205: ok 925 # ring membership passed -205: ok 926 # correct SSSR count -205: ok 927 # ring membership passed -205: ok 928 # correct SSSR count -205: ok 929 # ring membership passed -205: ok 930 # correct SSSR count -205: ok 931 # ring membership passed -205: ok 932 # correct SSSR count -205: ok 933 # ring membership passed -205: ok 934 # correct SSSR count -205: ok 935 # ring membership passed -205: ok 936 # correct SSSR count -205: ok 937 # ring membership passed -205: ok 938 # correct SSSR count -205: ok 939 # ring membership passed -205: ok 940 # correct SSSR count -205: ok 941 # ring membership passed -205: ok 942 # correct SSSR count -205: ok 943 # ring membership passed -205: ok 944 # correct SSSR count -205: ok 945 # ring membership passed -205: ok 946 # correct SSSR count -205: ok 947 # ring membership passed -205: ok 948 # correct SSSR count -205: ok 949 # ring membership passed -205: ok 950 # correct SSSR count -205: ok 951 # ring membership passed -205: ok 952 # correct SSSR count -205: ok 953 # ring membership passed -205: ok 954 # correct SSSR count -205: ok 955 # ring membership passed -205: ok 956 # correct ring bond data -205: ok 957 # correct ring bond data -205: ok 958 # correct ring bond data -205: ok 959 # correct ring bond data -205: ok 960 # correct ring bond data -205: ok 961 # correct ring bond data -205: ok 962 # correct ring bond data -205: ok 963 # correct ring bond data -205: ok 964 # correct ring bond data -205: ok 965 # correct ring bond data -205: ok 966 # correct ring bond data -205: ok 967 # correct ring bond data -205: ok 968 # correct ring bond data -205: ok 969 # correct ring bond data -205: ok 970 # correct ring bond data -205: ok 971 # correct ring bond data -205: ok 972 # correct ring bond data -205: ok 973 # correct ring bond data -205: ok 974 # correct ring bond data -205: ok 975 # correct ring bond data -205: ok 976 # correct ring bond data -205: ok 977 # correct ring bond data -205: ok 978 # correct ring bond data -205: ok 979 # SSSR size matches reference -205: ok 980 # correct SSSR count -205: ok 981 # ring membership passed -205: ok 982 # correct SSSR count -205: ok 983 # ring membership passed -205: ok 984 # correct SSSR count -205: ok 985 # ring membership passed -205: ok 986 # correct SSSR count -205: ok 987 # ring membership passed -205: ok 988 # correct SSSR count -205: ok 989 # ring membership passed -205: ok 990 # correct SSSR count -205: ok 991 # ring membership passed -205: ok 992 # correct SSSR count -205: ok 993 # ring membership passed -205: ok 994 # correct SSSR count -205: ok 995 # ring membership passed -205: ok 996 # correct SSSR count -205: ok 997 # ring membership passed -205: ok 998 # correct SSSR count -205: ok 999 # ring membership passed -205: ok 1000 # correct SSSR count -205: ok 1001 # ring membership passed -205: ok 1002 # correct SSSR count -205: ok 1003 # ring membership passed -205: ok 1004 # correct SSSR count -205: ok 1005 # ring membership passed -205: ok 1006 # correct SSSR count -205: ok 1007 # ring membership passed -205: ok 1008 # correct SSSR count -205: ok 1009 # ring membership passed -205: ok 1010 # correct SSSR count -205: ok 1011 # ring membership passed -205: ok 1012 # correct SSSR count -205: ok 1013 # ring membership passed -205: ok 1014 # correct SSSR count -205: ok 1015 # ring membership passed -205: ok 1016 # correct SSSR count -205: ok 1017 # ring membership passed -205: ok 1018 # correct SSSR count -205: ok 1019 # ring membership passed -205: ok 1020 # correct SSSR count -205: ok 1021 # ring membership passed -205: ok 1022 # correct ring bond data -205: ok 1023 # correct ring bond data -205: ok 1024 # correct ring bond data -205: ok 1025 # correct ring bond data -205: ok 1026 # correct ring bond data -205: ok 1027 # correct ring bond data -205: ok 1028 # correct ring bond data -205: ok 1029 # correct ring bond data -205: ok 1030 # correct ring bond data -205: ok 1031 # correct ring bond data -205: ok 1032 # correct ring bond data -205: ok 1033 # correct ring bond data -205: ok 1034 # correct ring bond data -205: ok 1035 # correct ring bond data -205: ok 1036 # correct ring bond data -205: ok 1037 # correct ring bond data -205: ok 1038 # correct ring bond data -205: ok 1039 # correct ring bond data -205: ok 1040 # correct ring bond data -205: ok 1041 # correct ring bond data -205: ok 1042 # correct ring bond data -205: ok 1043 # correct ring bond data -205: ok 1044 # correct ring bond data -205: ok 1045 # SSSR size matches reference -205: ok 1046 # correct SSSR count -205: ok 1047 # ring membership passed -205: ok 1048 # correct SSSR count -205: ok 1049 # ring membership passed -205: ok 1050 # correct SSSR count -205: ok 1051 # ring membership passed -205: ok 1052 # correct SSSR count -205: ok 1053 # ring membership passed -205: ok 1054 # correct SSSR count -205: ok 1055 # ring membership passed -205: ok 1056 # correct SSSR count -205: ok 1057 # ring membership passed -205: ok 1058 # correct SSSR count -205: ok 1059 # ring membership passed -205: ok 1060 # correct SSSR count -205: ok 1061 # ring membership passed -205: ok 1062 # correct SSSR count -205: ok 1063 # ring membership passed -205: ok 1064 # correct SSSR count -205: ok 1065 # ring membership passed -205: ok 1066 # correct SSSR count -205: ok 1067 # ring membership passed -205: ok 1068 # correct SSSR count -205: ok 1069 # ring membership passed -205: ok 1070 # correct SSSR count -205: ok 1071 # ring membership passed -205: ok 1072 # correct SSSR count -205: ok 1073 # ring membership passed -205: ok 1074 # correct SSSR count -205: ok 1075 # ring membership passed -205: ok 1076 # correct SSSR count -205: ok 1077 # ring membership passed -205: ok 1078 # correct SSSR count -205: ok 1079 # ring membership passed -205: ok 1080 # correct SSSR count -205: ok 1081 # ring membership passed -205: ok 1082 # correct SSSR count -205: ok 1083 # ring membership passed -205: ok 1084 # correct SSSR count -205: ok 1085 # ring membership passed -205: ok 1086 # correct SSSR count -205: ok 1087 # ring membership passed -205: ok 1088 # correct ring bond data -205: ok 1089 # correct ring bond data -205: ok 1090 # correct ring bond data -205: ok 1091 # correct ring bond data -205: ok 1092 # correct ring bond data -205: ok 1093 # correct ring bond data -205: ok 1094 # correct ring bond data -205: ok 1095 # correct ring bond data -205: ok 1096 # correct ring bond data -205: ok 1097 # correct ring bond data -205: ok 1098 # correct ring bond data -205: ok 1099 # correct ring bond data -205: ok 1100 # correct ring bond data -205: ok 1101 # correct ring bond data -205: ok 1102 # correct ring bond data -205: ok 1103 # correct ring bond data -205: ok 1104 # correct ring bond data -205: ok 1105 # correct ring bond data -205: ok 1106 # SSSR size matches reference -205: ok 1107 # correct SSSR count -205: ok 1108 # ring membership passed -205: ok 1109 # correct SSSR count -205: ok 1110 # ring membership passed -205: ok 1111 # correct SSSR count -205: ok 1112 # ring membership passed -205: ok 1113 # correct SSSR count -205: ok 1114 # ring membership passed -205: ok 1115 # correct SSSR count -205: ok 1116 # ring membership passed -205: ok 1117 # correct SSSR count -205: ok 1118 # ring membership passed -205: ok 1119 # correct SSSR count -205: ok 1120 # ring membership passed -205: ok 1121 # correct SSSR count -205: ok 1122 # ring membership passed -205: ok 1123 # correct SSSR count -205: ok 1124 # ring membership passed -205: ok 1125 # correct SSSR count -205: ok 1126 # ring membership passed -205: ok 1127 # correct SSSR count -205: ok 1128 # ring membership passed -205: ok 1129 # correct SSSR count -205: ok 1130 # ring membership passed -205: ok 1131 # correct SSSR count -205: ok 1132 # ring membership passed -205: ok 1133 # correct SSSR count -205: ok 1134 # ring membership passed -205: ok 1135 # correct SSSR count -205: ok 1136 # ring membership passed -205: ok 1137 # correct SSSR count -205: ok 1138 # ring membership passed -205: ok 1139 # correct ring bond data -205: ok 1140 # correct ring bond data -205: ok 1141 # correct ring bond data -205: ok 1142 # correct ring bond data -205: ok 1143 # correct ring bond data -205: ok 1144 # correct ring bond data -205: ok 1145 # correct ring bond data -205: ok 1146 # correct ring bond data -205: ok 1147 # correct ring bond data -205: ok 1148 # correct ring bond data -205: ok 1149 # correct ring bond data -205: ok 1150 # correct ring bond data -205: ok 1151 # correct ring bond data -205: ok 1152 # correct ring bond data -205: ok 1153 # correct ring bond data -205: ok 1154 # correct ring bond data -205: ok 1155 # correct ring bond data -205: ok 1156 # correct ring bond data -205: ok 1157 # correct ring bond data -205: ok 1158 # correct ring bond data -205: ok 1159 # SSSR size matches reference -205: ok 1160 # correct SSSR count -205: ok 1161 # ring membership passed -205: ok 1162 # correct SSSR count -205: ok 1163 # ring membership passed -205: ok 1164 # correct SSSR count -205: ok 1165 # ring membership passed -205: ok 1166 # correct SSSR count -205: ok 1167 # ring membership passed -205: ok 1168 # correct SSSR count -205: ok 1169 # ring membership passed -205: ok 1170 # correct SSSR count -205: ok 1171 # ring membership passed -205: ok 1172 # correct SSSR count -205: ok 1173 # ring membership passed -205: ok 1174 # correct SSSR count -205: ok 1175 # ring membership passed -205: ok 1176 # correct SSSR count -205: ok 1177 # ring membership passed -205: ok 1178 # correct SSSR count -205: ok 1179 # ring membership passed -205: ok 1180 # correct SSSR count -205: ok 1181 # ring membership passed -205: ok 1182 # correct SSSR count -205: ok 1183 # ring membership passed -205: ok 1184 # correct SSSR count -205: ok 1185 # ring membership passed -205: ok 1186 # correct SSSR count -205: ok 1187 # ring membership passed -205: ok 1188 # correct SSSR count -205: ok 1189 # ring membership passed -205: ok 1190 # correct SSSR count -205: ok 1191 # ring membership passed -205: ok 1192 # correct SSSR count -205: ok 1193 # ring membership passed -205: ok 1194 # correct SSSR count -205: ok 1195 # ring membership passed -205: ok 1196 # correct ring bond data -205: ok 1197 # correct ring bond data -205: ok 1198 # correct ring bond data -205: ok 1199 # correct ring bond data -205: ok 1200 # correct ring bond data -205: ok 1201 # correct ring bond data -205: ok 1202 # correct ring bond data -205: ok 1203 # correct ring bond data -205: ok 1204 # correct ring bond data -205: ok 1205 # correct ring bond data -205: ok 1206 # SSSR size matches reference -205: ok 1207 # correct SSSR count -205: ok 1208 # ring membership passed -205: ok 1209 # correct SSSR count -205: ok 1210 # ring membership passed -205: ok 1211 # correct SSSR count -205: ok 1212 # ring membership passed -205: ok 1213 # correct SSSR count -205: ok 1214 # ring membership passed -205: ok 1215 # correct SSSR count -205: ok 1216 # ring membership passed -205: ok 1217 # correct SSSR count -205: ok 1218 # ring membership passed -205: ok 1219 # correct SSSR count -205: ok 1220 # ring membership passed -205: ok 1221 # correct SSSR count -205: ok 1222 # ring membership passed -205: ok 1223 # correct SSSR count -205: ok 1224 # ring membership passed -205: ok 1225 # correct SSSR count -205: ok 1226 # ring membership passed -205: ok 1227 # correct SSSR count -205: ok 1228 # ring membership passed -205: ok 1229 # correct ring bond data -205: ok 1230 # correct ring bond data -205: ok 1231 # correct ring bond data -205: ok 1232 # correct ring bond data -205: ok 1233 # correct ring bond data -205: ok 1234 # correct ring bond data -205: ok 1235 # correct ring bond data -205: ok 1236 # correct ring bond data -205: ok 1237 # correct ring bond data -205: ok 1238 # correct ring bond data -205: ok 1239 # correct ring bond data -205: ok 1240 # correct ring bond data -205: ok 1241 # correct ring bond data -205: ok 1242 # correct ring bond data -205: ok 1243 # correct ring bond data -205: ok 1244 # correct ring bond data -205: ok 1245 # correct ring bond data -205: ok 1246 # correct ring bond data -205: ok 1247 # correct ring bond data -205: ok 1248 # correct ring bond data -205: ok 1249 # correct ring bond data -205: ok 1250 # correct ring bond data -205: ok 1251 # SSSR size matches reference -205: ok 1252 # correct SSSR count -205: ok 1253 # ring membership passed -205: ok 1254 # correct SSSR count -205: ok 1255 # ring membership passed -205: ok 1256 # correct SSSR count -205: ok 1257 # ring membership passed -205: ok 1258 # correct SSSR count -205: ok 1259 # ring membership passed -205: ok 1260 # correct SSSR count -205: ok 1261 # ring membership passed -205: ok 1262 # correct SSSR count -205: ok 1263 # ring membership passed -205: ok 1264 # correct SSSR count -205: ok 1265 # ring membership passed -205: ok 1266 # correct SSSR count -205: ok 1267 # ring membership passed -205: ok 1268 # correct SSSR count -205: ok 1269 # ring membership passed -205: ok 1270 # correct SSSR count -205: ok 1271 # ring membership passed -205: ok 1272 # correct SSSR count -205: ok 1273 # ring membership passed -205: ok 1274 # correct SSSR count -205: ok 1275 # ring membership passed -205: ok 1276 # correct SSSR count -205: ok 1277 # ring membership passed -205: ok 1278 # correct SSSR count -205: ok 1279 # ring membership passed -205: ok 1280 # correct SSSR count -205: ok 1281 # ring membership passed -205: ok 1282 # correct SSSR count -205: ok 1283 # ring membership passed -205: ok 1284 # correct SSSR count -205: ok 1285 # ring membership passed -205: ok 1286 # correct SSSR count -205: ok 1287 # ring membership passed -205: ok 1288 # correct SSSR count -205: ok 1289 # ring membership passed -205: ok 1290 # correct SSSR count -205: ok 1291 # ring membership passed -205: ok 1292 # correct ring bond data -205: ok 1293 # correct ring bond data -205: ok 1294 # correct ring bond data -205: ok 1295 # correct ring bond data -205: ok 1296 # correct ring bond data -205: ok 1297 # correct ring bond data -205: ok 1298 # correct ring bond data -205: ok 1299 # correct ring bond data -205: ok 1300 # correct ring bond data -205: ok 1301 # correct ring bond data -205: ok 1302 # correct ring bond data -205: ok 1303 # correct ring bond data -205: ok 1304 # correct ring bond data -205: ok 1305 # correct ring bond data -205: ok 1306 # SSSR size matches reference -205: ok 1307 # correct SSSR count -205: ok 1308 # ring membership passed -205: ok 1309 # correct SSSR count -205: ok 1310 # ring membership passed -205: ok 1311 # correct SSSR count -205: ok 1312 # ring membership passed -205: ok 1313 # correct SSSR count -205: ok 1314 # ring membership passed -205: ok 1315 # correct SSSR count -205: ok 1316 # ring membership passed -205: ok 1317 # correct SSSR count -205: ok 1318 # ring membership passed -205: ok 1319 # correct SSSR count -205: ok 1320 # ring membership passed -205: ok 1321 # correct SSSR count -205: ok 1322 # ring membership passed -205: ok 1323 # correct SSSR count -205: ok 1324 # ring membership passed -205: ok 1325 # correct SSSR count -205: ok 1326 # ring membership passed -205: ok 1327 # correct SSSR count -205: ok 1328 # ring membership passed -205: ok 1329 # correct SSSR count -205: ok 1330 # ring membership passed -205: ok 1331 # correct SSSR count -205: ok 1332 # ring membership passed -205: ok 1333 # correct ring bond data -205: ok 1334 # correct ring bond data -205: ok 1335 # correct ring bond data -205: ok 1336 # correct ring bond data -205: ok 1337 # correct ring bond data -205: ok 1338 # correct ring bond data -205: ok 1339 # correct ring bond data -205: ok 1340 # correct ring bond data -205: ok 1341 # correct ring bond data -205: ok 1342 # correct ring bond data -205: ok 1343 # correct ring bond data -205: ok 1344 # correct ring bond data -205: ok 1345 # correct ring bond data -205: ok 1346 # correct ring bond data -205: ok 1347 # correct ring bond data -205: ok 1348 # correct ring bond data -205: ok 1349 # correct ring bond data -205: ok 1350 # correct ring bond data -205: ok 1351 # correct ring bond data -205: ok 1352 # correct ring bond data -205: ok 1353 # correct ring bond data -205: ok 1354 # correct ring bond data -205: ok 1355 # correct ring bond data -205: ok 1356 # correct ring bond data -205: ok 1357 # SSSR size matches reference -205: ok 1358 # correct SSSR count -205: ok 1359 # ring membership passed -205: ok 1360 # correct SSSR count -205: ok 1361 # ring membership passed -205: ok 1362 # correct SSSR count -205: ok 1363 # ring membership passed -205: ok 1364 # correct SSSR count -205: ok 1365 # ring membership passed -205: ok 1366 # correct SSSR count -205: ok 1367 # ring membership passed -205: ok 1368 # correct SSSR count -205: ok 1369 # ring membership passed -205: ok 1370 # correct SSSR count -205: ok 1371 # ring membership passed -205: ok 1372 # correct SSSR count -205: ok 1373 # ring membership passed -205: ok 1374 # correct SSSR count -205: ok 1375 # ring membership passed -205: ok 1376 # correct SSSR count -205: ok 1377 # ring membership passed -205: ok 1378 # correct SSSR count -205: ok 1379 # ring membership passed -205: ok 1380 # correct SSSR count -205: ok 1381 # ring membership passed -205: ok 1382 # correct SSSR count -205: ok 1383 # ring membership passed -205: ok 1384 # correct SSSR count -205: ok 1385 # ring membership passed -205: ok 1386 # correct SSSR count -205: ok 1387 # ring membership passed -205: ok 1388 # correct SSSR count -205: ok 1389 # ring membership passed -205: ok 1390 # correct SSSR count -205: ok 1391 # ring membership passed -205: ok 1392 # correct SSSR count -205: ok 1393 # ring membership passed -205: ok 1394 # correct SSSR count -205: ok 1395 # ring membership passed -205: ok 1396 # correct SSSR count -205: ok 1397 # ring membership passed -205: ok 1398 # correct SSSR count -205: ok 1399 # ring membership passed -205: ok 1400 # correct SSSR count -205: ok 1401 # ring membership passed -205: ok 1402 # correct ring bond data -205: ok 1403 # correct ring bond data -205: ok 1404 # correct ring bond data -205: ok 1405 # correct ring bond data -205: ok 1406 # correct ring bond data -205: ok 1407 # correct ring bond data -205: ok 1408 # correct ring bond data -205: ok 1409 # correct ring bond data -205: ok 1410 # correct ring bond data -205: ok 1411 # correct ring bond data -205: ok 1412 # correct ring bond data -205: ok 1413 # correct ring bond data -205: ok 1414 # correct ring bond data -205: ok 1415 # correct ring bond data -205: ok 1416 # correct ring bond data -205: ok 1417 # correct ring bond data -205: ok 1418 # correct ring bond data -205: ok 1419 # SSSR size matches reference -205: ok 1420 # correct SSSR count -205: ok 1421 # ring membership passed -205: ok 1422 # correct SSSR count -205: ok 1423 # ring membership passed -205: ok 1424 # correct SSSR count -205: ok 1425 # ring membership passed -205: ok 1426 # correct SSSR count -205: ok 1427 # ring membership passed -205: ok 1428 # correct SSSR count -205: ok 1429 # ring membership passed -205: ok 1430 # correct SSSR count -205: ok 1431 # ring membership passed -205: ok 1432 # correct SSSR count -205: ok 1433 # ring membership passed -205: ok 1434 # correct SSSR count -205: ok 1435 # ring membership passed -205: ok 1436 # correct SSSR count -205: ok 1437 # ring membership passed -205: ok 1438 # correct SSSR count -205: ok 1439 # ring membership passed -205: ok 1440 # correct SSSR count -205: ok 1441 # ring membership passed -205: ok 1442 # correct SSSR count -205: ok 1443 # ring membership passed -205: ok 1444 # correct SSSR count -205: ok 1445 # ring membership passed -205: ok 1446 # correct SSSR count -205: ok 1447 # ring membership passed -205: ok 1448 # correct SSSR count -205: ok 1449 # ring membership passed -205: ok 1450 # correct SSSR count -205: ok 1451 # ring membership passed -205: ok 1452 # correct SSSR count -205: ok 1453 # ring membership passed -205: ok 1454 # correct ring bond data -205: ok 1455 # correct ring bond data -205: ok 1456 # correct ring bond data -205: ok 1457 # correct ring bond data -205: ok 1458 # correct ring bond data -205: ok 1459 # correct ring bond data -205: ok 1460 # correct ring bond data -205: ok 1461 # correct ring bond data -205: ok 1462 # correct ring bond data -205: ok 1463 # correct ring bond data -205: ok 1464 # correct ring bond data -205: ok 1465 # correct ring bond data -205: ok 1466 # correct ring bond data -205: ok 1467 # correct ring bond data -205: ok 1468 # correct ring bond data -205: ok 1469 # correct ring bond data -205: ok 1470 # SSSR size matches reference -205: ok 1471 # correct SSSR count -205: ok 1472 # ring membership passed -205: ok 1473 # correct SSSR count -205: ok 1474 # ring membership passed -205: ok 1475 # correct SSSR count -205: ok 1476 # ring membership passed -205: ok 1477 # correct SSSR count -205: ok 1478 # ring membership passed -205: ok 1479 # correct SSSR count -205: ok 1480 # ring membership passed -205: ok 1481 # correct SSSR count -205: ok 1482 # ring membership passed -205: ok 1483 # correct SSSR count -205: ok 1484 # ring membership passed -205: ok 1485 # correct SSSR count -205: ok 1486 # ring membership passed -205: ok 1487 # correct SSSR count -205: ok 1488 # ring membership passed -205: ok 1489 # correct SSSR count -205: ok 1490 # ring membership passed -205: ok 1491 # correct SSSR count -205: ok 1492 # ring membership passed -205: ok 1493 # correct SSSR count -205: ok 1494 # ring membership passed -205: ok 1495 # correct SSSR count -205: ok 1496 # ring membership passed -205: ok 1497 # correct SSSR count -205: ok 1498 # ring membership passed -205: ok 1499 # correct SSSR count -205: ok 1500 # ring membership passed -205: ok 1501 # correct ring bond data -205: ok 1502 # correct ring bond data -205: ok 1503 # correct ring bond data -205: ok 1504 # correct ring bond data -205: ok 1505 # correct ring bond data -205: ok 1506 # correct ring bond data -205: ok 1507 # correct ring bond data -205: ok 1508 # correct ring bond data -205: ok 1509 # correct ring bond data -205: ok 1510 # correct ring bond data -205: ok 1511 # correct ring bond data -205: ok 1512 # correct ring bond data -205: ok 1513 # correct ring bond data -205: ok 1514 # correct ring bond data -205: ok 1515 # correct ring bond data -205: ok 1516 # correct ring bond data -205: ok 1517 # correct ring bond data -205: ok 1518 # correct ring bond data -205: ok 1519 # correct ring bond data -205: ok 1520 # SSSR size matches reference -205: ok 1521 # correct SSSR count -205: ok 1522 # ring membership passed -205: ok 1523 # correct SSSR count -205: ok 1524 # ring membership passed -205: ok 1525 # correct SSSR count -205: ok 1526 # ring membership passed -205: ok 1527 # correct SSSR count -205: ok 1528 # ring membership passed -205: ok 1529 # correct SSSR count -205: ok 1530 # ring membership passed -205: ok 1531 # correct SSSR count -205: ok 1532 # ring membership passed -205: ok 1533 # correct SSSR count -205: ok 1534 # ring membership passed -205: ok 1535 # correct SSSR count -205: ok 1536 # ring membership passed -205: ok 1537 # correct SSSR count -205: ok 1538 # ring membership passed -205: ok 1539 # correct SSSR count -205: ok 1540 # ring membership passed -205: ok 1541 # correct SSSR count -205: ok 1542 # ring membership passed -205: ok 1543 # correct SSSR count -205: ok 1544 # ring membership passed -205: ok 1545 # correct SSSR count -205: ok 1546 # ring membership passed -205: ok 1547 # correct SSSR count -205: ok 1548 # ring membership passed -205: ok 1549 # correct SSSR count -205: ok 1550 # ring membership passed -205: ok 1551 # correct SSSR count -205: ok 1552 # ring membership passed -205: ok 1553 # correct SSSR count -205: ok 1554 # ring membership passed -205: ok 1555 # correct SSSR count -205: ok 1556 # ring membership passed -205: ok 1557 # correct ring bond data -205: ok 1558 # correct ring bond data -205: ok 1559 # correct ring bond data -205: ok 1560 # correct ring bond data -205: ok 1561 # correct ring bond data -205: ok 1562 # correct ring bond data -205: ok 1563 # correct ring bond data -205: ok 1564 # correct ring bond data -205: ok 1565 # correct ring bond data -205: ok 1566 # correct ring bond data -205: ok 1567 # correct ring bond data -205: ok 1568 # SSSR size matches reference -205: ok 1569 # correct SSSR count -205: ok 1570 # ring membership passed -205: ok 1571 # correct SSSR count -205: ok 1572 # ring membership passed -205: ok 1573 # correct SSSR count -205: ok 1574 # ring membership passed -205: ok 1575 # correct SSSR count -205: ok 1576 # ring membership passed -205: ok 1577 # correct SSSR count -205: ok 1578 # ring membership passed -205: ok 1579 # correct SSSR count -205: ok 1580 # ring membership passed -205: ok 1581 # correct SSSR count -205: ok 1582 # ring membership passed -205: ok 1583 # correct SSSR count -205: ok 1584 # ring membership passed -205: ok 1585 # correct SSSR count -205: ok 1586 # ring membership passed -205: ok 1587 # correct SSSR count -205: ok 1588 # ring membership passed -205: ok 1589 # correct SSSR count -205: ok 1590 # ring membership passed -205: ok 1591 # correct SSSR count -205: ok 1592 # ring membership passed -205: ok 1593 # correct ring bond data -205: ok 1594 # correct ring bond data -205: ok 1595 # correct ring bond data -205: ok 1596 # correct ring bond data -205: ok 1597 # correct ring bond data -205: ok 1598 # correct ring bond data -205: ok 1599 # correct ring bond data -205: ok 1600 # correct ring bond data -205: ok 1601 # correct ring bond data -205: ok 1602 # correct ring bond data -205: ok 1603 # correct ring bond data -205: ok 1604 # correct ring bond data -205: ok 1605 # correct ring bond data -205: ok 1606 # correct ring bond data -205: ok 1607 # correct ring bond data -205: ok 1608 # correct ring bond data -205: ok 1609 # correct ring bond data -205: ok 1610 # correct ring bond data -205: ok 1611 # correct ring bond data -205: ok 1612 # SSSR size matches reference -205: ok 1613 # correct SSSR count -205: ok 1614 # ring membership passed -205: ok 1615 # correct SSSR count -205: ok 1616 # ring membership passed -205: ok 1617 # correct SSSR count -205: ok 1618 # ring membership passed -205: ok 1619 # correct SSSR count -205: ok 1620 # ring membership passed -205: ok 1621 # correct SSSR count -205: ok 1622 # ring membership passed -205: ok 1623 # correct SSSR count -205: ok 1624 # ring membership passed -205: ok 1625 # correct SSSR count -205: ok 1626 # ring membership passed -205: ok 1627 # correct SSSR count -205: ok 1628 # ring membership passed -205: ok 1629 # correct SSSR count -205: ok 1630 # ring membership passed -205: ok 1631 # correct SSSR count -205: ok 1632 # ring membership passed -205: ok 1633 # correct SSSR count -205: ok 1634 # ring membership passed -205: ok 1635 # correct SSSR count -205: ok 1636 # ring membership passed -205: ok 1637 # correct SSSR count -205: ok 1638 # ring membership passed -205: ok 1639 # correct SSSR count -205: ok 1640 # ring membership passed -205: ok 1641 # correct SSSR count -205: ok 1642 # ring membership passed -205: ok 1643 # correct SSSR count -205: ok 1644 # ring membership passed -205: ok 1645 # correct SSSR count -205: ok 1646 # ring membership passed -205: ok 1647 # correct SSSR count -205: ok 1648 # ring membership passed -205: ok 1649 # correct SSSR count -205: ok 1650 # ring membership passed -205: ok 1651 # correct ring bond data -205: ok 1652 # correct ring bond data -205: ok 1653 # correct ring bond data -205: ok 1654 # correct ring bond data -205: ok 1655 # correct ring bond data -205: ok 1656 # correct ring bond data -205: ok 1657 # correct ring bond data -205: ok 1658 # correct ring bond data -205: ok 1659 # correct ring bond data -205: ok 1660 # correct ring bond data -205: ok 1661 # correct ring bond data -205: ok 1662 # correct ring bond data -205: ok 1663 # correct ring bond data -205: ok 1664 # correct ring bond data -205: ok 1665 # correct ring bond data -205: ok 1666 # correct ring bond data -205: ok 1667 # correct ring bond data -205: ok 1668 # correct ring bond data -205: ok 1669 # correct ring bond data -205: ok 1670 # SSSR size matches reference -205: ok 1671 # correct SSSR count -205: ok 1672 # ring membership passed -205: ok 1673 # correct SSSR count -205: ok 1674 # ring membership passed -205: ok 1675 # correct SSSR count -205: ok 1676 # ring membership passed -205: ok 1677 # correct SSSR count -205: ok 1678 # ring membership passed -205: ok 1679 # correct SSSR count -205: ok 1680 # ring membership passed -205: ok 1681 # correct SSSR count -205: ok 1682 # ring membership passed -205: ok 1683 # correct SSSR count -205: ok 1684 # ring membership passed -205: ok 1685 # correct SSSR count -205: ok 1686 # ring membership passed -205: ok 1687 # correct SSSR count -205: ok 1688 # ring membership passed -205: ok 1689 # correct SSSR count -205: ok 1690 # ring membership passed -205: ok 1691 # correct SSSR count -205: ok 1692 # ring membership passed -205: ok 1693 # correct SSSR count -205: ok 1694 # ring membership passed -205: ok 1695 # correct SSSR count -205: ok 1696 # ring membership passed -205: ok 1697 # correct SSSR count -205: ok 1698 # ring membership passed -205: ok 1699 # correct SSSR count -205: ok 1700 # ring membership passed -205: ok 1701 # correct SSSR count -205: ok 1702 # ring membership passed -205: ok 1703 # correct SSSR count -205: ok 1704 # ring membership passed -205: ok 1705 # correct SSSR count -205: ok 1706 # ring membership passed -205: ok 1707 # correct SSSR count -205: ok 1708 # ring membership passed -205: ok 1709 # correct ring bond data -205: ok 1710 # correct ring bond data -205: ok 1711 # correct ring bond data -205: ok 1712 # correct ring bond data -205: ok 1713 # correct ring bond data -205: ok 1714 # correct ring bond data -205: ok 1715 # correct ring bond data -205: ok 1716 # correct ring bond data -205: ok 1717 # correct ring bond data -205: ok 1718 # correct ring bond data -205: ok 1719 # correct ring bond data -205: ok 1720 # correct ring bond data -205: ok 1721 # correct ring bond data -205: ok 1722 # correct ring bond data -205: ok 1723 # correct ring bond data -205: ok 1724 # correct ring bond data -205: ok 1725 # correct ring bond data -205: ok 1726 # correct ring bond data -205: ok 1727 # correct ring bond data -205: ok 1728 # correct ring bond data -205: ok 1729 # correct ring bond data -205: ok 1730 # correct ring bond data -205: ok 1731 # correct ring bond data -205: ok 1732 # SSSR size matches reference -205: ok 1733 # correct SSSR count -205: ok 1734 # ring membership passed -205: ok 1735 # correct SSSR count -205: ok 1736 # ring membership passed -205: ok 1737 # correct SSSR count -205: ok 1738 # ring membership passed -205: ok 1739 # correct SSSR count -205: ok 1740 # ring membership passed -205: ok 1741 # correct SSSR count -205: ok 1742 # ring membership passed -205: ok 1743 # correct SSSR count -205: ok 1744 # ring membership passed -205: ok 1745 # correct SSSR count -205: ok 1746 # ring membership passed -205: ok 1747 # correct SSSR count -205: ok 1748 # ring membership passed -205: ok 1749 # correct SSSR count -205: ok 1750 # ring membership passed -205: ok 1751 # correct SSSR count -205: ok 1752 # ring membership passed -205: ok 1753 # correct SSSR count -205: ok 1754 # ring membership passed -205: ok 1755 # correct SSSR count -205: ok 1756 # ring membership passed -205: ok 1757 # correct SSSR count -205: ok 1758 # ring membership passed -205: ok 1759 # correct SSSR count -205: ok 1760 # ring membership passed -205: ok 1761 # correct SSSR count -205: ok 1762 # ring membership passed -205: ok 1763 # correct SSSR count -205: ok 1764 # ring membership passed -205: ok 1765 # correct SSSR count -205: ok 1766 # ring membership passed -205: ok 1767 # correct SSSR count -205: ok 1768 # ring membership passed -205: ok 1769 # correct SSSR count -205: ok 1770 # ring membership passed -205: ok 1771 # correct SSSR count -205: ok 1772 # ring membership passed -205: ok 1773 # correct SSSR count -205: ok 1774 # ring membership passed -205: ok 1775 # correct ring bond data -205: ok 1776 # correct ring bond data -205: ok 1777 # correct ring bond data -205: ok 1778 # correct ring bond data -205: ok 1779 # correct ring bond data -205: ok 1780 # correct ring bond data -205: ok 1781 # correct ring bond data -205: ok 1782 # correct ring bond data -205: ok 1783 # correct ring bond data -205: ok 1784 # correct ring bond data -205: ok 1785 # correct ring bond data -205: ok 1786 # correct ring bond data -205: ok 1787 # correct ring bond data -205: ok 1788 # correct ring bond data -205: ok 1789 # correct ring bond data -205: ok 1790 # correct ring bond data -205: ok 1791 # SSSR size matches reference -205: ok 1792 # correct SSSR count -205: ok 1793 # ring membership passed -205: ok 1794 # correct SSSR count -205: ok 1795 # ring membership passed -205: ok 1796 # correct SSSR count -205: ok 1797 # ring membership passed -205: ok 1798 # correct SSSR count -205: ok 1799 # ring membership passed -205: ok 1800 # correct SSSR count -205: ok 1801 # ring membership passed -205: ok 1802 # correct SSSR count -205: ok 1803 # ring membership passed -205: ok 1804 # correct SSSR count -205: ok 1805 # ring membership passed -205: ok 1806 # correct SSSR count -205: ok 1807 # ring membership passed -205: ok 1808 # correct SSSR count -205: ok 1809 # ring membership passed -205: ok 1810 # correct SSSR count -205: ok 1811 # ring membership passed -205: ok 1812 # correct SSSR count -205: ok 1813 # ring membership passed -205: ok 1814 # correct SSSR count -205: ok 1815 # ring membership passed -205: ok 1816 # correct SSSR count -205: ok 1817 # ring membership passed -205: ok 1818 # correct SSSR count -205: ok 1819 # ring membership passed -205: ok 1820 # correct SSSR count -205: ok 1821 # ring membership passed -205: ok 1822 # correct SSSR count -205: ok 1823 # ring membership passed -205: ok 1824 # correct ring bond data -205: ok 1825 # correct ring bond data -205: ok 1826 # correct ring bond data -205: ok 1827 # correct ring bond data -205: ok 1828 # correct ring bond data -205: ok 1829 # correct ring bond data -205: ok 1830 # correct ring bond data -205: ok 1831 # correct ring bond data -205: ok 1832 # correct ring bond data -205: ok 1833 # correct ring bond data -205: ok 1834 # correct ring bond data -205: ok 1835 # correct ring bond data -205: ok 1836 # correct ring bond data -205: ok 1837 # correct ring bond data -205: ok 1838 # correct ring bond data -205: ok 1839 # correct ring bond data -205: ok 1840 # SSSR size matches reference -205: ok 1841 # correct SSSR count -205: ok 1842 # ring membership passed -205: ok 1843 # correct SSSR count -205: ok 1844 # ring membership passed -205: ok 1845 # correct SSSR count -205: ok 1846 # ring membership passed -205: ok 1847 # correct SSSR count -205: ok 1848 # ring membership passed -205: ok 1849 # correct SSSR count -205: ok 1850 # ring membership passed -205: ok 1851 # correct SSSR count -205: ok 1852 # ring membership passed -205: ok 1853 # correct SSSR count -205: ok 1854 # ring membership passed -205: ok 1855 # correct SSSR count -205: ok 1856 # ring membership passed -205: ok 1857 # correct SSSR count -205: ok 1858 # ring membership passed -205: ok 1859 # correct SSSR count -205: ok 1860 # ring membership passed -205: ok 1861 # correct SSSR count -205: ok 1862 # ring membership passed -205: ok 1863 # correct SSSR count -205: ok 1864 # ring membership passed -205: ok 1865 # correct SSSR count -205: ok 1866 # ring membership passed -205: ok 1867 # correct SSSR count -205: ok 1868 # ring membership passed -205: ok 1869 # correct SSSR count -205: ok 1870 # ring membership passed -205: ok 1871 # correct SSSR count -205: ok 1872 # ring membership passed -205: ok 1873 # correct ring bond data -205: ok 1874 # correct ring bond data -205: ok 1875 # correct ring bond data -205: ok 1876 # correct ring bond data -205: ok 1877 # correct ring bond data -205: ok 1878 # correct ring bond data -205: ok 1879 # correct ring bond data -205: ok 1880 # correct ring bond data -205: ok 1881 # correct ring bond data -205: ok 1882 # correct ring bond data -205: ok 1883 # correct ring bond data -205: ok 1884 # correct ring bond data -205: ok 1885 # correct ring bond data -205: ok 1886 # correct ring bond data -205: ok 1887 # correct ring bond data -205: ok 1888 # correct ring bond data -205: ok 1889 # SSSR size matches reference -205: ok 1890 # correct SSSR count -205: ok 1891 # ring membership passed -205: ok 1892 # correct SSSR count -205: ok 1893 # ring membership passed -205: ok 1894 # correct SSSR count -205: ok 1895 # ring membership passed -205: ok 1896 # correct SSSR count -205: ok 1897 # ring membership passed -205: ok 1898 # correct SSSR count -205: ok 1899 # ring membership passed -205: ok 1900 # correct SSSR count -205: ok 1901 # ring membership passed -205: ok 1902 # correct SSSR count -205: ok 1903 # ring membership passed -205: ok 1904 # correct SSSR count -205: ok 1905 # ring membership passed -205: ok 1906 # correct SSSR count -205: ok 1907 # ring membership passed -205: ok 1908 # correct SSSR count -205: ok 1909 # ring membership passed -205: ok 1910 # correct SSSR count -205: ok 1911 # ring membership passed -205: ok 1912 # correct SSSR count -205: ok 1913 # ring membership passed -205: ok 1914 # correct SSSR count -205: ok 1915 # ring membership passed -205: ok 1916 # correct SSSR count -205: ok 1917 # ring membership passed -205: ok 1918 # correct SSSR count -205: ok 1919 # ring membership passed -205: ok 1920 # correct SSSR count -205: ok 1921 # ring membership passed -205: ok 1922 # correct ring bond data -205: ok 1923 # correct ring bond data -205: ok 1924 # correct ring bond data -205: ok 1925 # correct ring bond data -205: ok 1926 # correct ring bond data -205: ok 1927 # correct ring bond data -205: ok 1928 # correct ring bond data -205: ok 1929 # correct ring bond data -205: ok 1930 # correct ring bond data -205: ok 1931 # correct ring bond data -205: ok 1932 # correct ring bond data -205: ok 1933 # correct ring bond data -205: ok 1934 # correct ring bond data -205: ok 1935 # correct ring bond data -205: ok 1936 # correct ring bond data -205: ok 1937 # correct ring bond data -205: ok 1938 # SSSR size matches reference -205: ok 1939 # correct SSSR count -205: ok 1940 # ring membership passed -205: ok 1941 # correct SSSR count -205: ok 1942 # ring membership passed -205: ok 1943 # correct SSSR count -205: ok 1944 # ring membership passed -205: ok 1945 # correct SSSR count -205: ok 1946 # ring membership passed -205: ok 1947 # correct SSSR count -205: ok 1948 # ring membership passed -205: ok 1949 # correct SSSR count -205: ok 1950 # ring membership passed -205: ok 1951 # correct SSSR count -205: ok 1952 # ring membership passed -205: ok 1953 # correct SSSR count -205: ok 1954 # ring membership passed -205: ok 1955 # correct SSSR count -205: ok 1956 # ring membership passed -205: ok 1957 # correct SSSR count -205: ok 1958 # ring membership passed -205: ok 1959 # correct SSSR count -205: ok 1960 # ring membership passed -205: ok 1961 # correct SSSR count -205: ok 1962 # ring membership passed -205: ok 1963 # correct SSSR count -205: ok 1964 # ring membership passed -205: ok 1965 # correct SSSR count -205: ok 1966 # ring membership passed -205: ok 1967 # correct SSSR count -205: ok 1968 # ring membership passed -205: ok 1969 # correct SSSR count -205: ok 1970 # ring membership passed -205: ok 1971 # correct ring bond data -205: ok 1972 # correct ring bond data -205: ok 1973 # correct ring bond data -205: ok 1974 # correct ring bond data -205: ok 1975 # correct ring bond data -205: ok 1976 # correct ring bond data -205: ok 1977 # correct ring bond data -205: ok 1978 # correct ring bond data -205: ok 1979 # correct ring bond data -205: ok 1980 # correct ring bond data -205: ok 1981 # correct ring bond data -205: ok 1982 # correct ring bond data -205: ok 1983 # correct ring bond data -205: ok 1984 # correct ring bond data -205: ok 1985 # correct ring bond data -205: ok 1986 # correct ring bond data -205: ok 1987 # correct ring bond data -205: ok 1988 # correct ring bond data -205: ok 1989 # correct ring bond data -205: ok 1990 # SSSR size matches reference -205: ok 1991 # correct SSSR count -205: ok 1992 # ring membership passed -205: ok 1993 # correct SSSR count -205: ok 1994 # ring membership passed -205: ok 1995 # correct SSSR count -205: ok 1996 # ring membership passed -205: ok 1997 # correct SSSR count -205: ok 1998 # ring membership passed -205: ok 1999 # correct SSSR count -205: ok 2000 # ring membership passed -205: ok 2001 # correct SSSR count -205: ok 2002 # ring membership passed -205: ok 2003 # correct SSSR count -205: ok 2004 # ring membership passed -205: ok 2005 # correct SSSR count -205: ok 2006 # ring membership passed -205: ok 2007 # correct SSSR count -205: ok 2008 # ring membership passed -205: ok 2009 # correct SSSR count -205: ok 2010 # ring membership passed -205: ok 2011 # correct SSSR count -205: ok 2012 # ring membership passed -205: ok 2013 # correct SSSR count -205: ok 2014 # ring membership passed -205: ok 2015 # correct SSSR count -205: ok 2016 # ring membership passed -205: ok 2017 # correct SSSR count -205: ok 2018 # ring membership passed -205: ok 2019 # correct SSSR count -205: ok 2020 # ring membership passed -205: ok 2021 # correct SSSR count -205: ok 2022 # ring membership passed -205: ok 2023 # correct SSSR count -205: ok 2024 # ring membership passed -205: ok 2025 # correct SSSR count -205: ok 2026 # ring membership passed -205: ok 2027 # correct ring bond data -205: ok 2028 # correct ring bond data -205: ok 2029 # correct ring bond data -205: ok 2030 # correct ring bond data -205: ok 2031 # correct ring bond data -205: ok 2032 # correct ring bond data -205: ok 2033 # correct ring bond data -205: ok 2034 # correct ring bond data -205: ok 2035 # correct ring bond data -205: ok 2036 # correct ring bond data -205: ok 2037 # correct ring bond data -205: ok 2038 # correct ring bond data -205: ok 2039 # correct ring bond data -205: ok 2040 # correct ring bond data -205: ok 2041 # correct ring bond data -205: ok 2042 # correct ring bond data -205: ok 2043 # correct ring bond data -205: ok 2044 # correct ring bond data -205: ok 2045 # correct ring bond data -205: ok 2046 # SSSR size matches reference -205: ok 2047 # correct SSSR count -205: ok 2048 # ring membership passed -205: ok 2049 # correct SSSR count -205: ok 2050 # ring membership passed -205: ok 2051 # correct SSSR count -205: ok 2052 # ring membership passed -205: ok 2053 # correct SSSR count -205: ok 2054 # ring membership passed -205: ok 2055 # correct SSSR count -205: ok 2056 # ring membership passed -205: ok 2057 # correct SSSR count -205: ok 2058 # ring membership passed -205: ok 2059 # correct SSSR count -205: ok 2060 # ring membership passed -205: ok 2061 # correct SSSR count -205: ok 2062 # ring membership passed -205: ok 2063 # correct SSSR count -205: ok 2064 # ring membership passed -205: ok 2065 # correct SSSR count -205: ok 2066 # ring membership passed -205: ok 2067 # correct SSSR count -205: ok 2068 # ring membership passed -205: ok 2069 # correct SSSR count -205: ok 2070 # ring membership passed -205: ok 2071 # correct SSSR count -205: ok 2072 # ring membership passed -205: ok 2073 # correct SSSR count -205: ok 2074 # ring membership passed -205: ok 2075 # correct SSSR count -205: ok 2076 # ring membership passed -205: ok 2077 # correct SSSR count -205: ok 2078 # ring membership passed -205: ok 2079 # correct SSSR count -205: ok 2080 # ring membership passed -205: ok 2081 # correct ring bond data -205: ok 2082 # correct ring bond data -205: ok 2083 # correct ring bond data -205: ok 2084 # correct ring bond data -205: ok 2085 # correct ring bond data -205: ok 2086 # correct ring bond data -205: ok 2087 # correct ring bond data -205: ok 2088 # correct ring bond data -205: ok 2089 # correct ring bond data -205: ok 2090 # correct ring bond data -205: ok 2091 # correct ring bond data -205: ok 2092 # correct ring bond data -205: ok 2093 # correct ring bond data -205: ok 2094 # correct ring bond data -205: ok 2095 # correct ring bond data -205: ok 2096 # correct ring bond data -205: ok 2097 # correct ring bond data -205: ok 2098 # correct ring bond data -205: ok 2099 # correct ring bond data -205: ok 2100 # correct ring bond data -205: ok 2101 # correct ring bond data -205: ok 2102 # correct ring bond data -205: ok 2103 # correct ring bond data -205: ok 2104 # correct ring bond data -205: ok 2105 # correct ring bond data -205: ok 2106 # correct ring bond data -205: ok 2107 # correct ring bond data -205: ok 2108 # SSSR size matches reference -205: ok 2109 # correct SSSR count -205: ok 2110 # ring membership passed -205: ok 2111 # correct SSSR count -205: ok 2112 # ring membership passed -205: ok 2113 # correct SSSR count -205: ok 2114 # ring membership passed -205: ok 2115 # correct SSSR count -205: ok 2116 # ring membership passed -205: ok 2117 # correct SSSR count -205: ok 2118 # ring membership passed -205: ok 2119 # correct SSSR count -205: ok 2120 # ring membership passed -205: ok 2121 # correct SSSR count -205: ok 2122 # ring membership passed -205: ok 2123 # correct SSSR count -205: ok 2124 # ring membership passed -205: ok 2125 # correct SSSR count -205: ok 2126 # ring membership passed -205: ok 2127 # correct SSSR count -205: ok 2128 # ring membership passed -205: ok 2129 # correct SSSR count -205: ok 2130 # ring membership passed -205: ok 2131 # correct SSSR count -205: ok 2132 # ring membership passed -205: ok 2133 # correct SSSR count -205: ok 2134 # ring membership passed -205: ok 2135 # correct SSSR count -205: ok 2136 # ring membership passed -205: ok 2137 # correct SSSR count -205: ok 2138 # ring membership passed -205: ok 2139 # correct SSSR count -205: ok 2140 # ring membership passed -205: ok 2141 # correct SSSR count -205: ok 2142 # ring membership passed -205: ok 2143 # correct SSSR count -205: ok 2144 # ring membership passed -205: ok 2145 # correct SSSR count -205: ok 2146 # ring membership passed -205: ok 2147 # correct SSSR count -205: ok 2148 # ring membership passed -205: ok 2149 # correct SSSR count -205: ok 2150 # ring membership passed -205: ok 2151 # correct SSSR count -205: ok 2152 # ring membership passed -205: ok 2153 # correct SSSR count -205: ok 2154 # ring membership passed -205: ok 2155 # correct SSSR count -205: ok 2156 # ring membership passed -205: ok 2157 # correct SSSR count -205: ok 2158 # ring membership passed -205: ok 2159 # correct SSSR count -205: ok 2160 # ring membership passed -205: ok 2161 # correct ring bond data -205: ok 2162 # correct ring bond data -205: ok 2163 # correct ring bond data -205: ok 2164 # correct ring bond data -205: ok 2165 # correct ring bond data -205: ok 2166 # correct ring bond data -205: ok 2167 # correct ring bond data -205: ok 2168 # correct ring bond data -205: ok 2169 # correct ring bond data -205: ok 2170 # correct ring bond data -205: ok 2171 # correct ring bond data -205: ok 2172 # correct ring bond data -205: ok 2173 # correct ring bond data -205: ok 2174 # correct ring bond data -205: ok 2175 # correct ring bond data -205: ok 2176 # correct ring bond data -205: ok 2177 # correct ring bond data -205: ok 2178 # correct ring bond data -205: ok 2179 # correct ring bond data -205: ok 2180 # correct ring bond data -205: ok 2181 # SSSR size matches reference -205: ok 2182 # correct SSSR count -205: ok 2183 # ring membership passed -205: ok 2184 # correct SSSR count -205: ok 2185 # ring membership passed -205: ok 2186 # correct SSSR count -205: ok 2187 # ring membership passed -205: ok 2188 # correct SSSR count -205: ok 2189 # ring membership passed -205: ok 2190 # correct SSSR count -205: ok 2191 # ring membership passed -205: ok 2192 # correct SSSR count -205: ok 2193 # ring membership passed -205: ok 2194 # correct SSSR count -205: ok 2195 # ring membership passed -205: ok 2196 # correct SSSR count -205: ok 2197 # ring membership passed -205: ok 2198 # correct SSSR count -205: ok 2199 # ring membership passed -205: ok 2200 # correct SSSR count -205: ok 2201 # ring membership passed -205: ok 2202 # correct SSSR count -205: ok 2203 # ring membership passed -205: ok 2204 # correct SSSR count -205: ok 2205 # ring membership passed -205: ok 2206 # correct SSSR count -205: ok 2207 # ring membership passed -205: ok 2208 # correct SSSR count -205: ok 2209 # ring membership passed -205: ok 2210 # correct SSSR count -205: ok 2211 # ring membership passed -205: ok 2212 # correct SSSR count -205: ok 2213 # ring membership passed -205: ok 2214 # correct SSSR count -205: ok 2215 # ring membership passed -205: ok 2216 # correct SSSR count -205: ok 2217 # ring membership passed -205: ok 2218 # correct SSSR count -205: ok 2219 # ring membership passed -205: ok 2220 # correct ring bond data -205: ok 2221 # correct ring bond data -205: ok 2222 # correct ring bond data -205: ok 2223 # correct ring bond data -205: ok 2224 # correct ring bond data -205: ok 2225 # correct ring bond data -205: ok 2226 # correct ring bond data -205: ok 2227 # correct ring bond data -205: ok 2228 # correct ring bond data -205: ok 2229 # correct ring bond data -205: ok 2230 # correct ring bond data -205: ok 2231 # correct ring bond data -205: ok 2232 # correct ring bond data -205: ok 2233 # correct ring bond data -205: ok 2234 # correct ring bond data -205: ok 2235 # correct ring bond data -205: ok 2236 # correct ring bond data -205: ok 2237 # correct ring bond data -205: ok 2238 # correct ring bond data -205: ok 2239 # correct ring bond data -205: ok 2240 # SSSR size matches reference -205: ok 2241 # correct SSSR count -205: ok 2242 # ring membership passed -205: ok 2243 # correct SSSR count -205: ok 2244 # ring membership passed -205: ok 2245 # correct SSSR count -205: ok 2246 # ring membership passed -205: ok 2247 # correct SSSR count -205: ok 2248 # ring membership passed -205: ok 2249 # correct SSSR count -205: ok 2250 # ring membership passed -205: ok 2251 # correct SSSR count -205: ok 2252 # ring membership passed -205: ok 2253 # correct SSSR count -205: ok 2254 # ring membership passed -205: ok 2255 # correct SSSR count -205: ok 2256 # ring membership passed -205: ok 2257 # correct SSSR count -205: ok 2258 # ring membership passed -205: ok 2259 # correct SSSR count -205: ok 2260 # ring membership passed -205: ok 2261 # correct SSSR count -205: ok 2262 # ring membership passed -205: ok 2263 # correct SSSR count -205: ok 2264 # ring membership passed -205: ok 2265 # correct SSSR count -205: ok 2266 # ring membership passed -205: ok 2267 # correct SSSR count -205: ok 2268 # ring membership passed -205: ok 2269 # correct SSSR count -205: ok 2270 # ring membership passed -205: ok 2271 # correct SSSR count -205: ok 2272 # ring membership passed -205: ok 2273 # correct SSSR count -205: ok 2274 # ring membership passed -205: ok 2275 # correct SSSR count -205: ok 2276 # ring membership passed -205: ok 2277 # correct SSSR count -205: ok 2278 # ring membership passed -205: ok 2279 # correct ring bond data -205: ok 2280 # correct ring bond data -205: ok 2281 # correct ring bond data -205: ok 2282 # correct ring bond data -205: ok 2283 # correct ring bond data -205: ok 2284 # correct ring bond data -205: ok 2285 # correct ring bond data -205: ok 2286 # correct ring bond data -205: ok 2287 # correct ring bond data -205: ok 2288 # correct ring bond data -205: ok 2289 # correct ring bond data -205: ok 2290 # correct ring bond data -205: ok 2291 # correct ring bond data -205: ok 2292 # correct ring bond data -205: ok 2293 # correct ring bond data -205: ok 2294 # correct ring bond data -205: ok 2295 # correct ring bond data -205: ok 2296 # correct ring bond data -205: ok 2297 # correct ring bond data -205: ok 2298 # SSSR size matches reference -205: ok 2299 # correct SSSR count -205: ok 2300 # ring membership passed -205: ok 2301 # correct SSSR count -205: ok 2302 # ring membership passed -205: ok 2303 # correct SSSR count -205: ok 2304 # ring membership passed -205: ok 2305 # correct SSSR count -205: ok 2306 # ring membership passed -205: ok 2307 # correct SSSR count -205: ok 2308 # ring membership passed -205: ok 2309 # correct SSSR count -205: ok 2310 # ring membership passed -205: ok 2311 # correct SSSR count -205: ok 2312 # ring membership passed -205: ok 2313 # correct SSSR count -205: ok 2314 # ring membership passed -205: ok 2315 # correct SSSR count -205: ok 2316 # ring membership passed -205: ok 2317 # correct SSSR count -205: ok 2318 # ring membership passed -205: ok 2319 # correct SSSR count -205: ok 2320 # ring membership passed -205: ok 2321 # correct SSSR count -205: ok 2322 # ring membership passed -205: ok 2323 # correct SSSR count -205: ok 2324 # ring membership passed -205: ok 2325 # correct SSSR count -205: ok 2326 # ring membership passed -205: ok 2327 # correct SSSR count -205: ok 2328 # ring membership passed -205: ok 2329 # correct SSSR count -205: ok 2330 # ring membership passed -205: ok 2331 # correct SSSR count -205: ok 2332 # ring membership passed -205: ok 2333 # correct SSSR count -205: ok 2334 # ring membership passed -205: ok 2335 # correct ring bond data -205: ok 2336 # correct ring bond data -205: ok 2337 # correct ring bond data -205: ok 2338 # correct ring bond data -205: ok 2339 # correct ring bond data -205: ok 2340 # correct ring bond data -205: ok 2341 # correct ring bond data -205: ok 2342 # correct ring bond data -205: ok 2343 # correct ring bond data -205: ok 2344 # correct ring bond data -205: ok 2345 # correct ring bond data -205: ok 2346 # correct ring bond data -205: ok 2347 # correct ring bond data -205: ok 2348 # correct ring bond data -205: ok 2349 # correct ring bond data -205: ok 2350 # correct ring bond data -205: ok 2351 # SSSR size matches reference -205: ok 2352 # correct SSSR count -205: ok 2353 # ring membership passed -205: ok 2354 # correct SSSR count -205: ok 2355 # ring membership passed -205: ok 2356 # correct SSSR count -205: ok 2357 # ring membership passed -205: ok 2358 # correct SSSR count -205: ok 2359 # ring membership passed -205: ok 2360 # correct SSSR count -205: ok 2361 # ring membership passed -205: ok 2362 # correct SSSR count -205: ok 2363 # ring membership passed -205: ok 2364 # correct SSSR count -205: ok 2365 # ring membership passed -205: ok 2366 # correct SSSR count -205: ok 2367 # ring membership passed -205: ok 2368 # correct SSSR count -205: ok 2369 # ring membership passed -205: ok 2370 # correct SSSR count -205: ok 2371 # ring membership passed -205: ok 2372 # correct SSSR count -205: ok 2373 # ring membership passed -205: ok 2374 # correct SSSR count -205: ok 2375 # ring membership passed -205: ok 2376 # correct SSSR count -205: ok 2377 # ring membership passed -205: ok 2378 # correct SSSR count -205: ok 2379 # ring membership passed -205: ok 2380 # correct SSSR count -205: ok 2381 # ring membership passed -205: ok 2382 # correct ring bond data -205: ok 2383 # correct ring bond data -205: ok 2384 # correct ring bond data -205: ok 2385 # correct ring bond data -205: ok 2386 # correct ring bond data -205: ok 2387 # correct ring bond data -205: ok 2388 # correct ring bond data -205: ok 2389 # correct ring bond data -205: ok 2390 # correct ring bond data -205: ok 2391 # correct ring bond data -205: ok 2392 # correct ring bond data -205: ok 2393 # correct ring bond data -205: ok 2394 # correct ring bond data -205: ok 2395 # correct ring bond data -205: ok 2396 # correct ring bond data -205: ok 2397 # correct ring bond data -205: ok 2398 # SSSR size matches reference -205: ok 2399 # correct SSSR count -205: ok 2400 # ring membership passed -205: ok 2401 # correct SSSR count -205: ok 2402 # ring membership passed -205: ok 2403 # correct SSSR count -205: ok 2404 # ring membership passed -205: ok 2405 # correct SSSR count -205: ok 2406 # ring membership passed -205: ok 2407 # correct SSSR count -205: ok 2408 # ring membership passed -205: ok 2409 # correct SSSR count -205: ok 2410 # ring membership passed -205: ok 2411 # correct SSSR count -205: ok 2412 # ring membership passed -205: ok 2413 # correct SSSR count -205: ok 2414 # ring membership passed -205: ok 2415 # correct SSSR count -205: ok 2416 # ring membership passed -205: ok 2417 # correct SSSR count -205: ok 2418 # ring membership passed -205: ok 2419 # correct SSSR count -205: ok 2420 # ring membership passed -205: ok 2421 # correct SSSR count -205: ok 2422 # ring membership passed -205: ok 2423 # correct SSSR count -205: ok 2424 # ring membership passed -205: ok 2425 # correct SSSR count -205: ok 2426 # ring membership passed -205: ok 2427 # correct SSSR count -205: ok 2428 # ring membership passed -205: ok 2429 # correct ring bond data -205: ok 2430 # correct ring bond data -205: ok 2431 # correct ring bond data -205: ok 2432 # correct ring bond data -205: ok 2433 # correct ring bond data -205: ok 2434 # correct ring bond data -205: ok 2435 # correct ring bond data -205: ok 2436 # correct ring bond data -205: ok 2437 # correct ring bond data -205: ok 2438 # correct ring bond data -205: ok 2439 # correct ring bond data -205: ok 2440 # correct ring bond data -205: ok 2441 # correct ring bond data -205: ok 2442 # correct ring bond data -205: ok 2443 # correct ring bond data -205: ok 2444 # correct ring bond data -205: ok 2445 # correct ring bond data -205: ok 2446 # correct ring bond data -205: ok 2447 # correct ring bond data -205: ok 2448 # SSSR size matches reference -205: ok 2449 # correct SSSR count -205: ok 2450 # ring membership passed -205: ok 2451 # correct SSSR count -205: ok 2452 # ring membership passed -205: ok 2453 # correct SSSR count -205: ok 2454 # ring membership passed -205: ok 2455 # correct SSSR count -205: ok 2456 # ring membership passed -205: ok 2457 # correct SSSR count -205: ok 2458 # ring membership passed -205: ok 2459 # correct SSSR count -205: ok 2460 # ring membership passed -205: ok 2461 # correct SSSR count -205: ok 2462 # ring membership passed -205: ok 2463 # correct SSSR count -205: ok 2464 # ring membership passed -205: ok 2465 # correct SSSR count -205: ok 2466 # ring membership passed -205: ok 2467 # correct SSSR count -205: ok 2468 # ring membership passed -205: ok 2469 # correct SSSR count -205: ok 2470 # ring membership passed -205: ok 2471 # correct SSSR count -205: ok 2472 # ring membership passed -205: ok 2473 # correct SSSR count -205: ok 2474 # ring membership passed -205: ok 2475 # correct SSSR count -205: ok 2476 # ring membership passed -205: ok 2477 # correct SSSR count -205: ok 2478 # ring membership passed -205: ok 2479 # correct SSSR count -205: ok 2480 # ring membership passed -205: ok 2481 # correct SSSR count -205: ok 2482 # ring membership passed -205: ok 2483 # correct SSSR count -205: ok 2484 # ring membership passed -205: ok 2485 # correct ring bond data -205: ok 2486 # correct ring bond data -205: ok 2487 # correct ring bond data -205: ok 2488 # correct ring bond data -205: ok 2489 # correct ring bond data -205: ok 2490 # correct ring bond data -205: ok 2491 # correct ring bond data -205: ok 2492 # correct ring bond data -205: ok 2493 # correct ring bond data -205: ok 2494 # correct ring bond data -205: ok 2495 # correct ring bond data -205: ok 2496 # correct ring bond data -205: ok 2497 # correct ring bond data -205: ok 2498 # correct ring bond data -205: ok 2499 # correct ring bond data -205: ok 2500 # correct ring bond data -205: ok 2501 # correct ring bond data -205: ok 2502 # correct ring bond data -205: ok 2503 # correct ring bond data -205: ok 2504 # correct ring bond data -205: ok 2505 # SSSR size matches reference -205: ok 2506 # correct SSSR count -205: ok 2507 # ring membership passed -205: ok 2508 # correct SSSR count -205: ok 2509 # ring membership passed -205: ok 2510 # correct SSSR count -205: ok 2511 # ring membership passed -205: ok 2512 # correct SSSR count -205: ok 2513 # ring membership passed -205: ok 2514 # correct SSSR count -205: ok 2515 # ring membership passed -205: ok 2516 # correct SSSR count -205: ok 2517 # ring membership passed -205: ok 2518 # correct SSSR count -205: ok 2519 # ring membership passed -205: ok 2520 # correct SSSR count -205: ok 2521 # ring membership passed -205: ok 2522 # correct SSSR count -205: ok 2523 # ring membership passed -205: ok 2524 # correct SSSR count -205: ok 2525 # ring membership passed -205: ok 2526 # correct SSSR count -205: ok 2527 # ring membership passed -205: ok 2528 # correct SSSR count -205: ok 2529 # ring membership passed -205: ok 2530 # correct SSSR count -205: ok 2531 # ring membership passed -205: ok 2532 # correct SSSR count -205: ok 2533 # ring membership passed -205: ok 2534 # correct SSSR count -205: ok 2535 # ring membership passed -205: ok 2536 # correct SSSR count -205: ok 2537 # ring membership passed -205: ok 2538 # correct SSSR count -205: ok 2539 # ring membership passed -205: ok 2540 # correct SSSR count -205: ok 2541 # ring membership passed -205: ok 2542 # correct SSSR count -205: ok 2543 # ring membership passed -205: ok 2544 # correct SSSR count -205: ok 2545 # ring membership passed -205: ok 2546 # correct ring bond data -205: ok 2547 # correct ring bond data -205: ok 2548 # correct ring bond data -205: ok 2549 # correct ring bond data -205: ok 2550 # correct ring bond data -205: ok 2551 # correct ring bond data -205: ok 2552 # correct ring bond data -205: ok 2553 # correct ring bond data -205: ok 2554 # correct ring bond data -205: ok 2555 # correct ring bond data -205: ok 2556 # correct ring bond data -205: ok 2557 # correct ring bond data -205: ok 2558 # correct ring bond data -205: ok 2559 # correct ring bond data -205: ok 2560 # correct ring bond data -205: ok 2561 # SSSR size matches reference -205: ok 2562 # correct SSSR count -205: ok 2563 # ring membership passed -205: ok 2564 # correct SSSR count -205: ok 2565 # ring membership passed -205: ok 2566 # correct SSSR count -205: ok 2567 # ring membership passed -205: ok 2568 # correct SSSR count -205: ok 2569 # ring membership passed -205: ok 2570 # correct SSSR count -205: ok 2571 # ring membership passed -205: ok 2572 # correct SSSR count -205: ok 2573 # ring membership passed -205: ok 2574 # correct SSSR count -205: ok 2575 # ring membership passed -205: ok 2576 # correct SSSR count -205: ok 2577 # ring membership passed -205: ok 2578 # correct SSSR count -205: ok 2579 # ring membership passed -205: ok 2580 # correct SSSR count -205: ok 2581 # ring membership passed -205: ok 2582 # correct SSSR count -205: ok 2583 # ring membership passed -205: ok 2584 # correct SSSR count -205: ok 2585 # ring membership passed -205: ok 2586 # correct SSSR count -205: ok 2587 # ring membership passed -205: ok 2588 # correct SSSR count -205: ok 2589 # ring membership passed -205: ok 2590 # correct ring bond data -205: ok 2591 # correct ring bond data -205: ok 2592 # correct ring bond data -205: ok 2593 # correct ring bond data -205: ok 2594 # correct ring bond data -205: ok 2595 # correct ring bond data -205: ok 2596 # correct ring bond data -205: ok 2597 # correct ring bond data -205: ok 2598 # correct ring bond data -205: ok 2599 # correct ring bond data -205: ok 2600 # correct ring bond data -205: ok 2601 # correct ring bond data -205: ok 2602 # correct ring bond data -205: ok 2603 # correct ring bond data -205: ok 2604 # correct ring bond data -205: ok 2605 # correct ring bond data -205: ok 2606 # correct ring bond data -205: ok 2607 # correct ring bond data -205: ok 2608 # correct ring bond data -205: ok 2609 # correct ring bond data -205: ok 2610 # correct ring bond data -205: ok 2611 # correct ring bond data -205: ok 2612 # SSSR size matches reference -205: ok 2613 # correct SSSR count -205: ok 2614 # ring membership passed -205: ok 2615 # correct SSSR count -205: ok 2616 # ring membership passed -205: ok 2617 # correct SSSR count -205: ok 2618 # ring membership passed -205: ok 2619 # correct SSSR count -205: ok 2620 # ring membership passed -205: ok 2621 # correct SSSR count -205: ok 2622 # ring membership passed -205: ok 2623 # correct SSSR count -205: ok 2624 # ring membership passed -205: ok 2625 # correct SSSR count -205: ok 2626 # ring membership passed -205: ok 2627 # correct SSSR count -205: ok 2628 # ring membership passed -205: ok 2629 # correct SSSR count -205: ok 2630 # ring membership passed -205: ok 2631 # correct SSSR count -205: ok 2632 # ring membership passed -205: ok 2633 # correct SSSR count -205: ok 2634 # ring membership passed -205: ok 2635 # correct SSSR count -205: ok 2636 # ring membership passed -205: ok 2637 # correct SSSR count -205: ok 2638 # ring membership passed -205: ok 2639 # correct SSSR count -205: ok 2640 # ring membership passed -205: ok 2641 # correct SSSR count -205: ok 2642 # ring membership passed -205: ok 2643 # correct SSSR count -205: ok 2644 # ring membership passed -205: ok 2645 # correct SSSR count -205: ok 2646 # ring membership passed -205: ok 2647 # correct SSSR count -205: ok 2648 # ring membership passed -205: ok 2649 # correct SSSR count -205: ok 2650 # ring membership passed -205: ok 2651 # correct SSSR count -205: ok 2652 # ring membership passed -205: ok 2653 # correct ring bond data -205: ok 2654 # correct ring bond data -205: ok 2655 # correct ring bond data -205: ok 2656 # correct ring bond data -205: ok 2657 # correct ring bond data -205: ok 2658 # correct ring bond data -205: ok 2659 # correct ring bond data -205: ok 2660 # correct ring bond data -205: ok 2661 # correct ring bond data -205: ok 2662 # correct ring bond data -205: ok 2663 # correct ring bond data -205: ok 2664 # correct ring bond data -205: ok 2665 # correct ring bond data -205: ok 2666 # correct ring bond data -205: ok 2667 # correct ring bond data -205: ok 2668 # correct ring bond data -205: ok 2669 # correct ring bond data -205: ok 2670 # correct ring bond data -205: ok 2671 # correct ring bond data -205: ok 2672 # correct ring bond data -205: ok 2673 # correct ring bond data -205: ok 2674 # correct ring bond data -205: ok 2675 # SSSR size matches reference -205: ok 2676 # correct SSSR count -205: ok 2677 # ring membership passed -205: ok 2678 # correct SSSR count -205: ok 2679 # ring membership passed -205: ok 2680 # correct SSSR count -205: ok 2681 # ring membership passed -205: ok 2682 # correct SSSR count -205: ok 2683 # ring membership passed -205: ok 2684 # correct SSSR count -205: ok 2685 # ring membership passed -205: ok 2686 # correct SSSR count -205: ok 2687 # ring membership passed -205: ok 2688 # correct SSSR count -205: ok 2689 # ring membership passed -205: ok 2690 # correct SSSR count -205: ok 2691 # ring membership passed -205: ok 2692 # correct SSSR count -205: ok 2693 # ring membership passed -205: ok 2694 # correct SSSR count -205: ok 2695 # ring membership passed -205: ok 2696 # correct SSSR count -205: ok 2697 # ring membership passed -205: ok 2698 # correct SSSR count -205: ok 2699 # ring membership passed -205: ok 2700 # correct SSSR count -205: ok 2701 # ring membership passed -205: ok 2702 # correct SSSR count -205: ok 2703 # ring membership passed -205: ok 2704 # correct SSSR count -205: ok 2705 # ring membership passed -205: ok 2706 # correct SSSR count -205: ok 2707 # ring membership passed -205: ok 2708 # correct SSSR count -205: ok 2709 # ring membership passed -205: ok 2710 # correct SSSR count -205: ok 2711 # ring membership passed -205: ok 2712 # correct SSSR count -205: ok 2713 # ring membership passed -205: ok 2714 # correct SSSR count -205: ok 2715 # ring membership passed -205: ok 2716 # correct ring bond data -205: ok 2717 # correct ring bond data -205: ok 2718 # correct ring bond data -205: ok 2719 # correct ring bond data -205: ok 2720 # correct ring bond data -205: ok 2721 # correct ring bond data -205: ok 2722 # correct ring bond data -205: ok 2723 # correct ring bond data -205: ok 2724 # correct ring bond data -205: ok 2725 # correct ring bond data -205: ok 2726 # correct ring bond data -205: ok 2727 # correct ring bond data -205: ok 2728 # correct ring bond data -205: ok 2729 # correct ring bond data -205: ok 2730 # correct ring bond data -205: ok 2731 # correct ring bond data -205: ok 2732 # SSSR size matches reference -205: ok 2733 # correct SSSR count -205: ok 2734 # ring membership passed -205: ok 2735 # correct SSSR count -205: ok 2736 # ring membership passed -205: ok 2737 # correct SSSR count -205: ok 2738 # ring membership passed -205: ok 2739 # correct SSSR count -205: ok 2740 # ring membership passed -205: ok 2741 # correct SSSR count -205: ok 2742 # ring membership passed -205: ok 2743 # correct SSSR count -205: ok 2744 # ring membership passed -205: ok 2745 # correct SSSR count -205: ok 2746 # ring membership passed -205: ok 2747 # correct SSSR count -205: ok 2748 # ring membership passed -205: ok 2749 # correct SSSR count -205: ok 2750 # ring membership passed -205: ok 2751 # correct SSSR count -205: ok 2752 # ring membership passed -205: ok 2753 # correct SSSR count -205: ok 2754 # ring membership passed -205: ok 2755 # correct SSSR count -205: ok 2756 # ring membership passed -205: ok 2757 # correct SSSR count -205: ok 2758 # ring membership passed -205: ok 2759 # correct SSSR count -205: ok 2760 # ring membership passed -205: ok 2761 # correct SSSR count -205: ok 2762 # ring membership passed -205: ok 2763 # correct ring bond data -205: ok 2764 # correct ring bond data -205: ok 2765 # correct ring bond data -205: ok 2766 # correct ring bond data -205: ok 2767 # correct ring bond data -205: ok 2768 # correct ring bond data -205: ok 2769 # correct ring bond data -205: ok 2770 # correct ring bond data -205: ok 2771 # correct ring bond data -205: ok 2772 # correct ring bond data -205: ok 2773 # correct ring bond data -205: ok 2774 # correct ring bond data -205: ok 2775 # correct ring bond data -205: ok 2776 # correct ring bond data -205: ok 2777 # correct ring bond data -205: ok 2778 # correct ring bond data -205: ok 2779 # correct ring bond data -205: ok 2780 # correct ring bond data -205: ok 2781 # correct ring bond data -205: ok 2782 # correct ring bond data -205: ok 2783 # SSSR size matches reference -205: ok 2784 # correct SSSR count -205: ok 2785 # ring membership passed -205: ok 2786 # correct SSSR count -205: ok 2787 # ring membership passed -205: ok 2788 # correct SSSR count -205: ok 2789 # ring membership passed -205: ok 2790 # correct SSSR count -205: ok 2791 # ring membership passed -205: ok 2792 # correct SSSR count -205: ok 2793 # ring membership passed -205: ok 2794 # correct SSSR count -205: ok 2795 # ring membership passed -205: ok 2796 # correct SSSR count -205: ok 2797 # ring membership passed -205: ok 2798 # correct SSSR count -205: ok 2799 # ring membership passed -205: ok 2800 # correct SSSR count -205: ok 2801 # ring membership passed -205: ok 2802 # correct SSSR count -205: ok 2803 # ring membership passed -205: ok 2804 # correct SSSR count -205: ok 2805 # ring membership passed -205: ok 2806 # correct SSSR count -205: ok 2807 # ring membership passed -205: ok 2808 # correct SSSR count -205: ok 2809 # ring membership passed -205: ok 2810 # correct SSSR count -205: ok 2811 # ring membership passed -205: ok 2812 # correct SSSR count -205: ok 2813 # ring membership passed -205: ok 2814 # correct SSSR count -205: ok 2815 # ring membership passed -205: ok 2816 # correct SSSR count -205: ok 2817 # ring membership passed -205: ok 2818 # correct SSSR count -205: ok 2819 # ring membership passed -205: ok 2820 # correct SSSR count -205: ok 2821 # ring membership passed -205: ok 2822 # correct SSSR count -205: ok 2823 # ring membership passed -205: ok 2824 # correct ring bond data -205: ok 2825 # correct ring bond data -205: ok 2826 # correct ring bond data -205: ok 2827 # correct ring bond data -205: ok 2828 # correct ring bond data -205: ok 2829 # correct ring bond data -205: ok 2830 # correct ring bond data -205: ok 2831 # correct ring bond data -205: ok 2832 # correct ring bond data -205: ok 2833 # correct ring bond data -205: ok 2834 # correct ring bond data -205: ok 2835 # correct ring bond data -205: ok 2836 # correct ring bond data -205: ok 2837 # correct ring bond data -205: ok 2838 # correct ring bond data -205: ok 2839 # correct ring bond data -205: ok 2840 # correct ring bond data -205: ok 2841 # correct ring bond data -205: ok 2842 # correct ring bond data -205: ok 2843 # correct ring bond data -205: ok 2844 # correct ring bond data -205: ok 2845 # correct ring bond data -205: ok 2846 # correct ring bond data -205: ok 2847 # correct ring bond data -205: ok 2848 # SSSR size matches reference -205: ok 2849 # correct SSSR count -205: ok 2850 # ring membership passed -205: ok 2851 # correct SSSR count -205: ok 2852 # ring membership passed -205: ok 2853 # correct SSSR count -205: ok 2854 # ring membership passed -205: ok 2855 # correct SSSR count -205: ok 2856 # ring membership passed -205: ok 2857 # correct SSSR count -205: ok 2858 # ring membership passed -205: ok 2859 # correct SSSR count -205: ok 2860 # ring membership passed -205: ok 2861 # correct SSSR count -205: ok 2862 # ring membership passed -205: ok 2863 # correct SSSR count -205: ok 2864 # ring membership passed -205: ok 2865 # correct SSSR count -205: ok 2866 # ring membership passed -205: ok 2867 # correct SSSR count -205: ok 2868 # ring membership passed -205: ok 2869 # correct SSSR count -205: ok 2870 # ring membership passed -205: ok 2871 # correct SSSR count -205: ok 2872 # ring membership passed -205: ok 2873 # correct SSSR count -205: ok 2874 # ring membership passed -205: ok 2875 # correct SSSR count -205: ok 2876 # ring membership passed -205: ok 2877 # correct SSSR count -205: ok 2878 # ring membership passed -205: ok 2879 # correct SSSR count -205: ok 2880 # ring membership passed -205: ok 2881 # correct SSSR count -205: ok 2882 # ring membership passed -205: ok 2883 # correct SSSR count -205: ok 2884 # ring membership passed -205: ok 2885 # correct SSSR count -205: ok 2886 # ring membership passed -205: ok 2887 # correct SSSR count -205: ok 2888 # ring membership passed -205: ok 2889 # correct SSSR count -205: ok 2890 # ring membership passed -205: ok 2891 # correct ring bond data -205: ok 2892 # correct ring bond data -205: ok 2893 # correct ring bond data -205: ok 2894 # correct ring bond data -205: ok 2895 # correct ring bond data -205: ok 2896 # correct ring bond data -205: ok 2897 # correct ring bond data -205: ok 2898 # correct ring bond data -205: ok 2899 # correct ring bond data -205: ok 2900 # correct ring bond data -205: ok 2901 # correct ring bond data -205: ok 2902 # correct ring bond data -205: ok 2903 # correct ring bond data -205: ok 2904 # correct ring bond data -205: ok 2905 # correct ring bond data -205: ok 2906 # correct ring bond data -205: ok 2907 # correct ring bond data -205: ok 2908 # correct ring bond data -205: ok 2909 # correct ring bond data -205: ok 2910 # correct ring bond data -205: ok 2911 # correct ring bond data -205: ok 2912 # correct ring bond data -205: ok 2913 # correct ring bond data -205: ok 2914 # correct ring bond data -205: ok 2915 # correct ring bond data -205: ok 2916 # correct ring bond data -205: ok 2917 # correct ring bond data -205: ok 2918 # correct ring bond data -205: ok 2919 # correct ring bond data -205: ok 2920 # correct ring bond data -205: ok 2921 # correct ring bond data -205: ok 2922 # SSSR size matches reference -205: ok 2923 # correct SSSR count -205: ok 2924 # ring membership passed -205: ok 2925 # correct SSSR count -205: ok 2926 # ring membership passed -205: ok 2927 # correct SSSR count -205: ok 2928 # ring membership passed -205: ok 2929 # correct SSSR count -205: ok 2930 # ring membership passed -205: ok 2931 # correct SSSR count -205: ok 2932 # ring membership passed -205: ok 2933 # correct SSSR count -205: ok 2934 # ring membership passed -205: ok 2935 # correct SSSR count -205: ok 2936 # ring membership passed -205: ok 2937 # correct SSSR count -205: ok 2938 # ring membership passed -205: ok 2939 # correct SSSR count -205: ok 2940 # ring membership passed -205: ok 2941 # correct SSSR count -205: ok 2942 # ring membership passed -205: ok 2943 # correct SSSR count -205: ok 2944 # ring membership passed -205: ok 2945 # correct SSSR count -205: ok 2946 # ring membership passed -205: ok 2947 # correct SSSR count -205: ok 2948 # ring membership passed -205: ok 2949 # correct SSSR count -205: ok 2950 # ring membership passed -205: ok 2951 # correct SSSR count -205: ok 2952 # ring membership passed -205: ok 2953 # correct SSSR count -205: ok 2954 # ring membership passed -205: ok 2955 # correct SSSR count -205: ok 2956 # ring membership passed -205: ok 2957 # correct SSSR count -205: ok 2958 # ring membership passed -205: ok 2959 # correct SSSR count -205: ok 2960 # ring membership passed -205: ok 2961 # correct SSSR count -205: ok 2962 # ring membership passed -205: ok 2963 # correct SSSR count -205: ok 2964 # ring membership passed -205: ok 2965 # correct SSSR count -205: ok 2966 # ring membership passed -205: ok 2967 # correct SSSR count -205: ok 2968 # ring membership passed -205: ok 2969 # correct SSSR count -205: ok 2970 # ring membership passed -205: ok 2971 # correct SSSR count -205: ok 2972 # ring membership passed -205: ok 2973 # correct SSSR count -205: ok 2974 # ring membership passed -205: ok 2975 # correct SSSR count -205: ok 2976 # ring membership passed -205: ok 2977 # correct ring bond data -205: ok 2978 # correct ring bond data -205: ok 2979 # correct ring bond data -205: ok 2980 # correct ring bond data -205: ok 2981 # correct ring bond data -205: ok 2982 # correct ring bond data -205: ok 2983 # correct ring bond data -205: ok 2984 # correct ring bond data -205: ok 2985 # correct ring bond data -205: ok 2986 # correct ring bond data -205: ok 2987 # correct ring bond data -205: ok 2988 # correct ring bond data -205: ok 2989 # correct ring bond data -205: ok 2990 # correct ring bond data -205: ok 2991 # correct ring bond data -205: ok 2992 # SSSR size matches reference -205: ok 2993 # correct SSSR count -205: ok 2994 # ring membership passed -205: ok 2995 # correct SSSR count -205: ok 2996 # ring membership passed -205: ok 2997 # correct SSSR count -205: ok 2998 # ring membership passed -205: ok 2999 # correct SSSR count -205: ok 3000 # ring membership passed -205: ok 3001 # correct SSSR count -205: ok 3002 # ring membership passed -205: ok 3003 # correct SSSR count -205: ok 3004 # ring membership passed -205: ok 3005 # correct SSSR count -205: ok 3006 # ring membership passed -205: ok 3007 # correct SSSR count -205: ok 3008 # ring membership passed -205: ok 3009 # correct SSSR count -205: ok 3010 # ring membership passed -205: ok 3011 # correct SSSR count -205: ok 3012 # ring membership passed -205: ok 3013 # correct SSSR count -205: ok 3014 # ring membership passed -205: ok 3015 # correct SSSR count -205: ok 3016 # ring membership passed -205: ok 3017 # correct SSSR count -205: ok 3018 # ring membership passed -205: ok 3019 # correct SSSR count -205: ok 3020 # ring membership passed -205: ok 3021 # correct ring bond data -205: ok 3022 # correct ring bond data -205: ok 3023 # correct ring bond data -205: ok 3024 # correct ring bond data -205: ok 3025 # correct ring bond data -205: ok 3026 # correct ring bond data -205: ok 3027 # correct ring bond data -205: ok 3028 # correct ring bond data -205: ok 3029 # correct ring bond data -205: ok 3030 # correct ring bond data -205: ok 3031 # correct ring bond data -205: ok 3032 # correct ring bond data -205: ok 3033 # correct ring bond data -205: ok 3034 # correct ring bond data -205: ok 3035 # correct ring bond data -205: ok 3036 # correct ring bond data -205: ok 3037 # correct ring bond data -205: ok 3038 # correct ring bond data -205: ok 3039 # correct ring bond data -205: ok 3040 # correct ring bond data -205: ok 3041 # SSSR size matches reference -205: ok 3042 # correct SSSR count -205: ok 3043 # ring membership passed -205: ok 3044 # correct SSSR count -205: ok 3045 # ring membership passed -205: ok 3046 # correct SSSR count -205: ok 3047 # ring membership passed -205: ok 3048 # correct SSSR count -205: ok 3049 # ring membership passed -205: ok 3050 # correct SSSR count -205: ok 3051 # ring membership passed -205: ok 3052 # correct SSSR count -205: ok 3053 # ring membership passed -205: ok 3054 # correct SSSR count -205: ok 3055 # ring membership passed -205: ok 3056 # correct SSSR count -205: ok 3057 # ring membership passed -205: ok 3058 # correct SSSR count -205: ok 3059 # ring membership passed -205: ok 3060 # correct SSSR count -205: ok 3061 # ring membership passed -205: ok 3062 # correct SSSR count -205: ok 3063 # ring membership passed -205: ok 3064 # correct SSSR count -205: ok 3065 # ring membership passed -205: ok 3066 # correct SSSR count -205: ok 3067 # ring membership passed -205: ok 3068 # correct SSSR count -205: ok 3069 # ring membership passed -205: ok 3070 # correct SSSR count -205: ok 3071 # ring membership passed -205: ok 3072 # correct SSSR count -205: ok 3073 # ring membership passed -205: ok 3074 # correct SSSR count -205: ok 3075 # ring membership passed -205: ok 3076 # correct SSSR count -205: ok 3077 # ring membership passed -205: ok 3078 # correct SSSR count -205: ok 3079 # ring membership passed -205: ok 3080 # correct ring bond data -205: ok 3081 # correct ring bond data -205: ok 3082 # correct ring bond data -205: ok 3083 # correct ring bond data -205: ok 3084 # correct ring bond data -205: ok 3085 # correct ring bond data -205: ok 3086 # correct ring bond data -205: ok 3087 # correct ring bond data -205: ok 3088 # correct ring bond data -205: ok 3089 # correct ring bond data -205: ok 3090 # correct ring bond data -205: ok 3091 # correct ring bond data -205: ok 3092 # correct ring bond data -205: ok 3093 # correct ring bond data -205: ok 3094 # correct ring bond data -205: ok 3095 # correct ring bond data -205: ok 3096 # correct ring bond data -205: ok 3097 # correct ring bond data -205: ok 3098 # correct ring bond data -205: ok 3099 # correct ring bond data -205: ok 3100 # correct ring bond data -205: ok 3101 # SSSR size matches reference -205: ok 3102 # correct SSSR count -205: ok 3103 # ring membership passed -205: ok 3104 # correct SSSR count -205: ok 3105 # ring membership passed -205: ok 3106 # correct SSSR count -205: ok 3107 # ring membership passed -205: ok 3108 # correct SSSR count -205: ok 3109 # ring membership passed -205: ok 3110 # correct SSSR count -205: ok 3111 # ring membership passed -205: ok 3112 # correct SSSR count -205: ok 3113 # ring membership passed -205: ok 3114 # correct SSSR count -205: ok 3115 # ring membership passed -205: ok 3116 # correct SSSR count -205: ok 3117 # ring membership passed -205: ok 3118 # correct SSSR count -205: ok 3119 # ring membership passed -205: ok 3120 # correct SSSR count -205: ok 3121 # ring membership passed -205: ok 3122 # correct SSSR count -205: ok 3123 # ring membership passed -205: ok 3124 # correct SSSR count -205: ok 3125 # ring membership passed -205: ok 3126 # correct SSSR count -205: ok 3127 # ring membership passed -205: ok 3128 # correct SSSR count -205: ok 3129 # ring membership passed -205: ok 3130 # correct SSSR count -205: ok 3131 # ring membership passed -205: ok 3132 # correct SSSR count -205: ok 3133 # ring membership passed -205: ok 3134 # correct SSSR count -205: ok 3135 # ring membership passed -205: ok 3136 # correct SSSR count -205: ok 3137 # ring membership passed -205: ok 3138 # correct SSSR count -205: ok 3139 # ring membership passed -205: ok 3140 # correct SSSR count -205: ok 3141 # ring membership passed -205: ok 3142 # correct ring bond data -205: ok 3143 # correct ring bond data -205: ok 3144 # correct ring bond data -205: ok 3145 # correct ring bond data -205: ok 3146 # correct ring bond data -205: ok 3147 # correct ring bond data -205: ok 3148 # correct ring bond data -205: ok 3149 # correct ring bond data -205: ok 3150 # correct ring bond data -205: ok 3151 # correct ring bond data -205: ok 3152 # correct ring bond data -205: ok 3153 # correct ring bond data -205: ok 3154 # correct ring bond data -205: ok 3155 # correct ring bond data -205: ok 3156 # correct ring bond data -205: ok 3157 # correct ring bond data -205: ok 3158 # correct ring bond data -205: ok 3159 # correct ring bond data -205: ok 3160 # correct ring bond data -205: ok 3161 # correct ring bond data -205: ok 3162 # correct ring bond data -205: ok 3163 # correct ring bond data -205: ok 3164 # SSSR size matches reference -205: ok 3165 # correct SSSR count -205: ok 3166 # ring membership passed -205: ok 3167 # correct SSSR count -205: ok 3168 # ring membership passed -205: ok 3169 # correct SSSR count -205: ok 3170 # ring membership passed -205: ok 3171 # correct SSSR count -205: ok 3172 # ring membership passed -205: ok 3173 # correct SSSR count -205: ok 3174 # ring membership passed -205: ok 3175 # correct SSSR count -205: ok 3176 # ring membership passed -205: ok 3177 # correct SSSR count -205: ok 3178 # ring membership passed -205: ok 3179 # correct SSSR count -205: ok 3180 # ring membership passed -205: ok 3181 # correct SSSR count -205: ok 3182 # ring membership passed -205: ok 3183 # correct SSSR count -205: ok 3184 # ring membership passed -205: ok 3185 # correct SSSR count -205: ok 3186 # ring membership passed -205: ok 3187 # correct SSSR count -205: ok 3188 # ring membership passed -205: ok 3189 # correct SSSR count -205: ok 3190 # ring membership passed -205: ok 3191 # correct SSSR count -205: ok 3192 # ring membership passed -205: ok 3193 # correct SSSR count -205: ok 3194 # ring membership passed -205: ok 3195 # correct SSSR count -205: ok 3196 # ring membership passed -205: ok 3197 # correct SSSR count -205: ok 3198 # ring membership passed -205: ok 3199 # correct SSSR count -205: ok 3200 # ring membership passed -205: ok 3201 # correct SSSR count -205: ok 3202 # ring membership passed -205: ok 3203 # correct SSSR count -205: ok 3204 # ring membership passed -205: ok 3205 # correct SSSR count -205: ok 3206 # ring membership passed -205: ok 3207 # correct SSSR count -205: ok 3208 # ring membership passed -205: ok 3209 # correct ring bond data -205: ok 3210 # correct ring bond data -205: ok 3211 # correct ring bond data -205: ok 3212 # correct ring bond data -205: ok 3213 # correct ring bond data -205: ok 3214 # correct ring bond data -205: ok 3215 # correct ring bond data -205: ok 3216 # correct ring bond data -205: ok 3217 # correct ring bond data -205: ok 3218 # correct ring bond data -205: ok 3219 # correct ring bond data -205: ok 3220 # correct ring bond data -205: ok 3221 # correct ring bond data -205: ok 3222 # correct ring bond data -205: ok 3223 # correct ring bond data -205: ok 3224 # correct ring bond data -205: ok 3225 # correct ring bond data -205: ok 3226 # correct ring bond data -205: ok 3227 # correct ring bond data -205: ok 3228 # correct ring bond data -205: ok 3229 # SSSR size matches reference -205: ok 3230 # correct SSSR count -205: ok 3231 # ring membership passed -205: ok 3232 # correct SSSR count -205: ok 3233 # ring membership passed -205: ok 3234 # correct SSSR count -205: ok 3235 # ring membership passed -205: ok 3236 # correct SSSR count -205: ok 3237 # ring membership passed -205: ok 3238 # correct SSSR count -205: ok 3239 # ring membership passed -205: ok 3240 # correct SSSR count -205: ok 3241 # ring membership passed -205: ok 3242 # correct SSSR count -205: ok 3243 # ring membership passed -205: ok 3244 # correct SSSR count -205: ok 3245 # ring membership passed -205: ok 3246 # correct SSSR count -205: ok 3247 # ring membership passed -205: ok 3248 # correct SSSR count -205: ok 3249 # ring membership passed -205: ok 3250 # correct SSSR count -205: ok 3251 # ring membership passed -205: ok 3252 # correct SSSR count -205: ok 3253 # ring membership passed -205: ok 3254 # correct SSSR count -205: ok 3255 # ring membership passed -205: ok 3256 # correct SSSR count -205: ok 3257 # ring membership passed -205: ok 3258 # correct SSSR count -205: ok 3259 # ring membership passed -205: ok 3260 # correct SSSR count -205: ok 3261 # ring membership passed -205: ok 3262 # correct SSSR count -205: ok 3263 # ring membership passed -205: ok 3264 # correct SSSR count -205: ok 3265 # ring membership passed -205: ok 3266 # correct SSSR count -205: ok 3267 # ring membership passed -205: ok 3268 # correct ring bond data -205: ok 3269 # correct ring bond data -205: ok 3270 # correct ring bond data -205: ok 3271 # correct ring bond data -205: ok 3272 # correct ring bond data -205: ok 3273 # correct ring bond data -205: ok 3274 # correct ring bond data -205: ok 3275 # correct ring bond data -205: ok 3276 # correct ring bond data -205: ok 3277 # correct ring bond data -205: ok 3278 # correct ring bond data -205: ok 3279 # correct ring bond data -205: ok 3280 # correct ring bond data -205: ok 3281 # correct ring bond data -205: ok 3282 # correct ring bond data -205: ok 3283 # correct ring bond data -205: ok 3284 # correct ring bond data -205: ok 3285 # correct ring bond data -205: ok 3286 # correct ring bond data -205: ok 3287 # correct ring bond data -205: ok 3288 # correct ring bond data -205: ok 3289 # correct ring bond data -205: ok 3290 # SSSR size matches reference -205: ok 3291 # correct SSSR count -205: ok 3292 # ring membership passed -205: ok 3293 # correct SSSR count -205: ok 3294 # ring membership passed -205: ok 3295 # correct SSSR count -205: ok 3296 # ring membership passed -205: ok 3297 # correct SSSR count -205: ok 3298 # ring membership passed -205: ok 3299 # correct SSSR count -205: ok 3300 # ring membership passed -205: ok 3301 # correct SSSR count -205: ok 3302 # ring membership passed -205: ok 3303 # correct SSSR count -205: ok 3304 # ring membership passed -205: ok 3305 # correct SSSR count -205: ok 3306 # ring membership passed -205: ok 3307 # correct SSSR count -205: ok 3308 # ring membership passed -205: ok 3309 # correct SSSR count -205: ok 3310 # ring membership passed -205: ok 3311 # correct SSSR count -205: ok 3312 # ring membership passed -205: ok 3313 # correct SSSR count -205: ok 3314 # ring membership passed -205: ok 3315 # correct SSSR count -205: ok 3316 # ring membership passed -205: ok 3317 # correct SSSR count -205: ok 3318 # ring membership passed -205: ok 3319 # correct SSSR count -205: ok 3320 # ring membership passed -205: ok 3321 # correct SSSR count -205: ok 3322 # ring membership passed -205: ok 3323 # correct SSSR count -205: ok 3324 # ring membership passed -205: ok 3325 # correct SSSR count -205: ok 3326 # ring membership passed -205: ok 3327 # correct SSSR count -205: ok 3328 # ring membership passed -205: ok 3329 # correct SSSR count -205: ok 3330 # ring membership passed -205: ok 3331 # correct SSSR count -205: ok 3332 # ring membership passed -205: ok 3333 # correct ring bond data -205: ok 3334 # correct ring bond data -205: ok 3335 # correct ring bond data -205: ok 3336 # correct ring bond data -205: ok 3337 # correct ring bond data -205: ok 3338 # correct ring bond data -205: ok 3339 # correct ring bond data -205: ok 3340 # correct ring bond data -205: ok 3341 # correct ring bond data -205: ok 3342 # correct ring bond data -205: ok 3343 # correct ring bond data -205: ok 3344 # correct ring bond data -205: ok 3345 # correct ring bond data -205: ok 3346 # correct ring bond data -205: ok 3347 # correct ring bond data -205: ok 3348 # correct ring bond data -205: ok 3349 # correct ring bond data -205: ok 3350 # correct ring bond data -205: ok 3351 # correct ring bond data -205: ok 3352 # correct ring bond data -205: ok 3353 # correct ring bond data -205: ok 3354 # SSSR size matches reference -205: ok 3355 # correct SSSR count -205: ok 3356 # ring membership passed -205: ok 3357 # correct SSSR count -205: ok 3358 # ring membership passed -205: ok 3359 # correct SSSR count -205: ok 3360 # ring membership passed -205: ok 3361 # correct SSSR count -205: ok 3362 # ring membership passed -205: ok 3363 # correct SSSR count -205: ok 3364 # ring membership passed -205: ok 3365 # correct SSSR count -205: ok 3366 # ring membership passed -205: ok 3367 # correct SSSR count -205: ok 3368 # ring membership passed -205: ok 3369 # correct SSSR count -205: ok 3370 # ring membership passed -205: ok 3371 # correct SSSR count -205: ok 3372 # ring membership passed -205: ok 3373 # correct SSSR count -205: ok 3374 # ring membership passed -205: ok 3375 # correct SSSR count -205: ok 3376 # ring membership passed -205: ok 3377 # correct SSSR count -205: ok 3378 # ring membership passed -205: ok 3379 # correct SSSR count -205: ok 3380 # ring membership passed -205: ok 3381 # correct SSSR count -205: ok 3382 # ring membership passed -205: ok 3383 # correct SSSR count -205: ok 3384 # ring membership passed -205: ok 3385 # correct SSSR count -205: ok 3386 # ring membership passed -205: ok 3387 # correct SSSR count -205: ok 3388 # ring membership passed -205: ok 3389 # correct SSSR count -205: ok 3390 # ring membership passed -205: ok 3391 # correct SSSR count -205: ok 3392 # ring membership passed -205: ok 3393 # correct SSSR count -205: ok 3394 # ring membership passed -205: ok 3395 # correct ring bond data -205: ok 3396 # correct ring bond data -205: ok 3397 # correct ring bond data -205: ok 3398 # correct ring bond data -205: ok 3399 # correct ring bond data -205: ok 3400 # correct ring bond data -205: ok 3401 # correct ring bond data -205: ok 3402 # correct ring bond data -205: ok 3403 # correct ring bond data -205: ok 3404 # correct ring bond data -205: ok 3405 # correct ring bond data -205: ok 3406 # correct ring bond data -205: ok 3407 # correct ring bond data -205: ok 3408 # correct ring bond data -205: ok 3409 # correct ring bond data -205: ok 3410 # correct ring bond data -205: ok 3411 # correct ring bond data -205: ok 3412 # correct ring bond data -205: ok 3413 # correct ring bond data -205: ok 3414 # correct ring bond data -205: ok 3415 # SSSR size matches reference -205: ok 3416 # correct SSSR count -205: ok 3417 # ring membership passed -205: ok 3418 # correct SSSR count -205: ok 3419 # ring membership passed -205: ok 3420 # correct SSSR count -205: ok 3421 # ring membership passed -205: ok 3422 # correct SSSR count -205: ok 3423 # ring membership passed -205: ok 3424 # correct SSSR count -205: ok 3425 # ring membership passed -205: ok 3426 # correct SSSR count -205: ok 3427 # ring membership passed -205: ok 3428 # correct SSSR count -205: ok 3429 # ring membership passed -205: ok 3430 # correct SSSR count -205: ok 3431 # ring membership passed -205: ok 3432 # correct SSSR count -205: ok 3433 # ring membership passed -205: ok 3434 # correct SSSR count -205: ok 3435 # ring membership passed -205: ok 3436 # correct SSSR count -205: ok 3437 # ring membership passed -205: ok 3438 # correct SSSR count -205: ok 3439 # ring membership passed -205: ok 3440 # correct SSSR count -205: ok 3441 # ring membership passed -205: ok 3442 # correct SSSR count -205: ok 3443 # ring membership passed -205: ok 3444 # correct SSSR count -205: ok 3445 # ring membership passed -205: ok 3446 # correct SSSR count -205: ok 3447 # ring membership passed -205: ok 3448 # correct SSSR count -205: ok 3449 # ring membership passed -205: ok 3450 # correct SSSR count -205: ok 3451 # ring membership passed -205: ok 3452 # correct SSSR count -205: ok 3453 # ring membership passed -205: ok 3454 # correct SSSR count -205: ok 3455 # ring membership passed -205: ok 3456 # correct ring bond data -205: ok 3457 # correct ring bond data -205: ok 3458 # correct ring bond data -205: ok 3459 # correct ring bond data -205: ok 3460 # correct ring bond data -205: ok 3461 # correct ring bond data -205: ok 3462 # correct ring bond data -205: ok 3463 # correct ring bond data -205: ok 3464 # correct ring bond data -205: ok 3465 # correct ring bond data -205: ok 3466 # correct ring bond data -205: ok 3467 # correct ring bond data -205: ok 3468 # correct ring bond data -205: ok 3469 # correct ring bond data -205: ok 3470 # correct ring bond data -205: ok 3471 # correct ring bond data -205: ok 3472 # correct ring bond data -205: ok 3473 # correct ring bond data -205: ok 3474 # correct ring bond data -205: ok 3475 # correct ring bond data -205: ok 3476 # correct ring bond data -205: ok 3477 # correct ring bond data -205: ok 3478 # SSSR size matches reference -205: ok 3479 # correct SSSR count -205: ok 3480 # ring membership passed -205: ok 3481 # correct SSSR count -205: ok 3482 # ring membership passed -205: ok 3483 # correct SSSR count -205: ok 3484 # ring membership passed -205: ok 3485 # correct SSSR count -205: ok 3486 # ring membership passed -205: ok 3487 # correct SSSR count -205: ok 3488 # ring membership passed -205: ok 3489 # correct SSSR count -205: ok 3490 # ring membership passed -205: ok 3491 # correct SSSR count -205: ok 3492 # ring membership passed -205: ok 3493 # correct SSSR count -205: ok 3494 # ring membership passed -205: ok 3495 # correct SSSR count -205: ok 3496 # ring membership passed -205: ok 3497 # correct SSSR count -205: ok 3498 # ring membership passed -205: ok 3499 # correct SSSR count -205: ok 3500 # ring membership passed -205: ok 3501 # correct SSSR count -205: ok 3502 # ring membership passed -205: ok 3503 # correct SSSR count -205: ok 3504 # ring membership passed -205: ok 3505 # correct SSSR count -205: ok 3506 # ring membership passed -205: ok 3507 # correct SSSR count -205: ok 3508 # ring membership passed -205: ok 3509 # correct SSSR count -205: ok 3510 # ring membership passed -205: ok 3511 # correct SSSR count -205: ok 3512 # ring membership passed -205: ok 3513 # correct SSSR count -205: ok 3514 # ring membership passed -205: ok 3515 # correct SSSR count -205: ok 3516 # ring membership passed -205: ok 3517 # correct SSSR count -205: ok 3518 # ring membership passed -205: ok 3519 # correct SSSR count -205: ok 3520 # ring membership passed -205: ok 3521 # correct ring bond data -205: ok 3522 # correct ring bond data -205: ok 3523 # correct ring bond data -205: ok 3524 # correct ring bond data -205: ok 3525 # correct ring bond data -205: ok 3526 # correct ring bond data -205: ok 3527 # correct ring bond data -205: ok 3528 # correct ring bond data -205: ok 3529 # correct ring bond data -205: ok 3530 # correct ring bond data -205: ok 3531 # correct ring bond data -205: ok 3532 # correct ring bond data -205: ok 3533 # correct ring bond data -205: ok 3534 # correct ring bond data -205: ok 3535 # correct ring bond data -205: ok 3536 # correct ring bond data -205: ok 3537 # correct ring bond data -205: ok 3538 # correct ring bond data -205: ok 3539 # correct ring bond data -205: ok 3540 # correct ring bond data -205: ok 3541 # correct ring bond data -205: ok 3542 # correct ring bond data -205: ok 3543 # correct ring bond data -205: ok 3544 # correct ring bond data -205: ok 3545 # correct ring bond data -205: ok 3546 # correct ring bond data -205: ok 3547 # correct ring bond data -205: ok 3548 # SSSR size matches reference -205: ok 3549 # correct SSSR count -205: ok 3550 # ring membership passed -205: ok 3551 # correct SSSR count -205: ok 3552 # ring membership passed -205: ok 3553 # correct SSSR count -205: ok 3554 # ring membership passed -205: ok 3555 # correct SSSR count -205: ok 3556 # ring membership passed -205: ok 3557 # correct SSSR count -205: ok 3558 # ring membership passed -205: ok 3559 # correct SSSR count -205: ok 3560 # ring membership passed -205: ok 3561 # correct SSSR count -205: ok 3562 # ring membership passed -205: ok 3563 # correct SSSR count -205: ok 3564 # ring membership passed -205: ok 3565 # correct SSSR count -205: ok 3566 # ring membership passed -205: ok 3567 # correct SSSR count -205: ok 3568 # ring membership passed -205: ok 3569 # correct SSSR count -205: ok 3570 # ring membership passed -205: ok 3571 # correct SSSR count -205: ok 3572 # ring membership passed -205: ok 3573 # correct SSSR count -205: ok 3574 # ring membership passed -205: ok 3575 # correct SSSR count -205: ok 3576 # ring membership passed -205: ok 3577 # correct SSSR count -205: ok 3578 # ring membership passed -205: ok 3579 # correct SSSR count -205: ok 3580 # ring membership passed -205: ok 3581 # correct SSSR count -205: ok 3582 # ring membership passed -205: ok 3583 # correct SSSR count -205: ok 3584 # ring membership passed -205: ok 3585 # correct SSSR count -205: ok 3586 # ring membership passed -205: ok 3587 # correct SSSR count -205: ok 3588 # ring membership passed -205: ok 3589 # correct SSSR count -205: ok 3590 # ring membership passed -205: ok 3591 # correct SSSR count -205: ok 3592 # ring membership passed -205: ok 3593 # correct SSSR count -205: ok 3594 # ring membership passed -205: ok 3595 # correct SSSR count -205: ok 3596 # ring membership passed -205: ok 3597 # correct SSSR count -205: ok 3598 # ring membership passed -205: ok 3599 # correct ring bond data -205: ok 3600 # correct ring bond data -205: ok 3601 # correct ring bond data -205: ok 3602 # correct ring bond data -205: ok 3603 # correct ring bond data -205: ok 3604 # correct ring bond data -205: ok 3605 # correct ring bond data -205: ok 3606 # correct ring bond data -205: ok 3607 # correct ring bond data -205: ok 3608 # correct ring bond data -205: ok 3609 # correct ring bond data -205: ok 3610 # correct ring bond data -205: ok 3611 # correct ring bond data -205: ok 3612 # correct ring bond data -205: ok 3613 # SSSR size matches reference -205: ok 3614 # correct SSSR count -205: ok 3615 # ring membership passed -205: ok 3616 # correct SSSR count -205: ok 3617 # ring membership passed -205: ok 3618 # correct SSSR count -205: ok 3619 # ring membership passed -205: ok 3620 # correct SSSR count -205: ok 3621 # ring membership passed -205: ok 3622 # correct SSSR count -205: ok 3623 # ring membership passed -205: ok 3624 # correct SSSR count -205: ok 3625 # ring membership passed -205: ok 3626 # correct SSSR count -205: ok 3627 # ring membership passed -205: ok 3628 # correct SSSR count -205: ok 3629 # ring membership passed -205: ok 3630 # correct SSSR count -205: ok 3631 # ring membership passed -205: ok 3632 # correct SSSR count -205: ok 3633 # ring membership passed -205: ok 3634 # correct SSSR count -205: ok 3635 # ring membership passed -205: ok 3636 # correct SSSR count -205: ok 3637 # ring membership passed -205: ok 3638 # correct SSSR count -205: ok 3639 # ring membership passed -205: ok 3640 # correct SSSR count -205: ok 3641 # ring membership passed -205: ok 3642 # correct ring bond data -205: ok 3643 # correct ring bond data -205: ok 3644 # correct ring bond data -205: ok 3645 # correct ring bond data -205: ok 3646 # correct ring bond data -205: ok 3647 # correct ring bond data -205: ok 3648 # correct ring bond data -205: ok 3649 # correct ring bond data -205: ok 3650 # correct ring bond data -205: ok 3651 # correct ring bond data -205: ok 3652 # correct ring bond data -205: ok 3653 # correct ring bond data -205: ok 3654 # correct ring bond data -205: ok 3655 # correct ring bond data -205: ok 3656 # correct ring bond data -205: ok 3657 # correct ring bond data -205: ok 3658 # correct ring bond data -205: ok 3659 # correct ring bond data -205: ok 3660 # correct ring bond data -205: ok 3661 # correct ring bond data -205: ok 3662 # correct ring bond data -205: ok 3663 # correct ring bond data -205: ok 3664 # SSSR size matches reference -205: ok 3665 # correct SSSR count -205: ok 3666 # ring membership passed -205: ok 3667 # correct SSSR count -205: ok 3668 # ring membership passed -205: ok 3669 # correct SSSR count -205: ok 3670 # ring membership passed -205: ok 3671 # correct SSSR count -205: ok 3672 # ring membership passed -205: ok 3673 # correct SSSR count -205: ok 3674 # ring membership passed -205: ok 3675 # correct SSSR count -205: ok 3676 # ring membership passed -205: ok 3677 # correct SSSR count -205: ok 3678 # ring membership passed -205: ok 3679 # correct SSSR count -205: ok 3680 # ring membership passed -205: ok 3681 # correct SSSR count -205: ok 3682 # ring membership passed -205: ok 3683 # correct SSSR count -205: ok 3684 # ring membership passed -205: ok 3685 # correct SSSR count -205: ok 3686 # ring membership passed -205: ok 3687 # correct SSSR count -205: ok 3688 # ring membership passed -205: ok 3689 # correct SSSR count -205: ok 3690 # ring membership passed -205: ok 3691 # correct SSSR count -205: ok 3692 # ring membership passed -205: ok 3693 # correct SSSR count -205: ok 3694 # ring membership passed -205: ok 3695 # correct SSSR count -205: ok 3696 # ring membership passed -205: ok 3697 # correct SSSR count -205: ok 3698 # ring membership passed -205: ok 3699 # correct SSSR count -205: ok 3700 # ring membership passed -205: ok 3701 # correct SSSR count -205: ok 3702 # ring membership passed -205: ok 3703 # correct SSSR count -205: ok 3704 # ring membership passed -205: ok 3705 # correct SSSR count -205: ok 3706 # ring membership passed -205: ok 3707 # correct SSSR count -205: ok 3708 # ring membership passed -205: ok 3709 # correct ring bond data -205: ok 3710 # correct ring bond data -205: ok 3711 # correct ring bond data -205: ok 3712 # correct ring bond data -205: ok 3713 # correct ring bond data -205: ok 3714 # correct ring bond data -205: ok 3715 # correct ring bond data -205: ok 3716 # correct ring bond data -205: ok 3717 # correct ring bond data -205: ok 3718 # correct ring bond data -205: ok 3719 # correct ring bond data -205: ok 3720 # correct ring bond data -205: ok 3721 # correct ring bond data -205: ok 3722 # SSSR size matches reference -205: ok 3723 # correct SSSR count -205: ok 3724 # ring membership passed -205: ok 3725 # correct SSSR count -205: ok 3726 # ring membership passed -205: ok 3727 # correct SSSR count -205: ok 3728 # ring membership passed -205: ok 3729 # correct SSSR count -205: ok 3730 # ring membership passed -205: ok 3731 # correct SSSR count -205: ok 3732 # ring membership passed -205: ok 3733 # correct SSSR count -205: ok 3734 # ring membership passed -205: ok 3735 # correct SSSR count -205: ok 3736 # ring membership passed -205: ok 3737 # correct SSSR count -205: ok 3738 # ring membership passed -205: ok 3739 # correct SSSR count -205: ok 3740 # ring membership passed -205: ok 3741 # correct SSSR count -205: ok 3742 # ring membership passed -205: ok 3743 # correct SSSR count -205: ok 3744 # ring membership passed -205: ok 3745 # correct SSSR count -205: ok 3746 # ring membership passed -205: ok 3747 # correct SSSR count -205: ok 3748 # ring membership passed -205: ok 3749 # correct SSSR count -205: ok 3750 # ring membership passed -205: ok 3751 # correct ring bond data -205: ok 3752 # correct ring bond data -205: ok 3753 # correct ring bond data -205: ok 3754 # correct ring bond data -205: ok 3755 # correct ring bond data -205: ok 3756 # correct ring bond data -205: ok 3757 # correct ring bond data -205: ok 3758 # correct ring bond data -205: ok 3759 # correct ring bond data -205: ok 3760 # correct ring bond data -205: ok 3761 # correct ring bond data -205: ok 3762 # correct ring bond data -205: ok 3763 # correct ring bond data -205: ok 3764 # correct ring bond data -205: ok 3765 # correct ring bond data -205: ok 3766 # correct ring bond data -205: ok 3767 # correct ring bond data -205: ok 3768 # correct ring bond data -205: ok 3769 # correct ring bond data -205: ok 3770 # correct ring bond data -205: ok 3771 # correct ring bond data -205: ok 3772 # correct ring bond data -205: ok 3773 # correct ring bond data -205: ok 3774 # correct ring bond data -205: ok 3775 # correct ring bond data -205: ok 3776 # correct ring bond data -205: ok 3777 # correct ring bond data -205: ok 3778 # correct ring bond data -205: ok 3779 # correct ring bond data -205: ok 3780 # correct ring bond data -205: ok 3781 # correct ring bond data -205: ok 3782 # SSSR size matches reference -205: ok 3783 # correct SSSR count -205: ok 3784 # ring membership passed -205: ok 3785 # correct SSSR count -205: ok 3786 # ring membership passed -205: ok 3787 # correct SSSR count -205: ok 3788 # ring membership passed -205: ok 3789 # correct SSSR count -205: ok 3790 # ring membership passed -205: ok 3791 # correct SSSR count -205: ok 3792 # ring membership passed -205: ok 3793 # correct SSSR count -205: ok 3794 # ring membership passed -205: ok 3795 # correct SSSR count -205: ok 3796 # ring membership passed -205: ok 3797 # correct SSSR count -205: ok 3798 # ring membership passed -205: ok 3799 # correct SSSR count -205: ok 3800 # ring membership passed -205: ok 3801 # correct SSSR count -205: ok 3802 # ring membership passed -205: ok 3803 # correct SSSR count -205: ok 3804 # ring membership passed -205: ok 3805 # correct SSSR count -205: ok 3806 # ring membership passed -205: ok 3807 # correct SSSR count -205: ok 3808 # ring membership passed -205: ok 3809 # correct SSSR count -205: ok 3810 # ring membership passed -205: ok 3811 # correct SSSR count -205: ok 3812 # ring membership passed -205: ok 3813 # correct SSSR count -205: ok 3814 # ring membership passed -205: ok 3815 # correct SSSR count -205: ok 3816 # ring membership passed -205: ok 3817 # correct SSSR count -205: ok 3818 # ring membership passed -205: ok 3819 # correct SSSR count -205: ok 3820 # ring membership passed -205: ok 3821 # correct SSSR count -205: ok 3822 # ring membership passed -205: ok 3823 # correct SSSR count -205: ok 3824 # ring membership passed -205: ok 3825 # correct SSSR count -205: ok 3826 # ring membership passed -205: ok 3827 # correct SSSR count -205: ok 3828 # ring membership passed -205: ok 3829 # correct SSSR count -205: ok 3830 # ring membership passed -205: ok 3831 # correct SSSR count -205: ok 3832 # ring membership passed -205: ok 3833 # correct SSSR count -205: ok 3834 # ring membership passed -205: ok 3835 # correct SSSR count -205: ok 3836 # ring membership passed -205: ok 3837 # correct SSSR count -205: ok 3838 # ring membership passed -205: ok 3839 # correct ring bond data -205: ok 3840 # correct ring bond data -205: ok 3841 # correct ring bond data -205: ok 3842 # correct ring bond data -205: ok 3843 # correct ring bond data -205: ok 3844 # correct ring bond data -205: ok 3845 # correct ring bond data -205: ok 3846 # correct ring bond data -205: ok 3847 # correct ring bond data -205: ok 3848 # correct ring bond data -205: ok 3849 # correct ring bond data -205: ok 3850 # correct ring bond data -205: ok 3851 # correct ring bond data -205: ok 3852 # correct ring bond data -205: ok 3853 # correct ring bond data -205: ok 3854 # correct ring bond data -205: ok 3855 # correct ring bond data -205: ok 3856 # correct ring bond data -205: ok 3857 # correct ring bond data -205: ok 3858 # correct ring bond data -205: ok 3859 # correct ring bond data -205: ok 3860 # correct ring bond data -205: ok 3861 # correct ring bond data -205: ok 3862 # correct ring bond data -205: ok 3863 # SSSR size matches reference -205: ok 3864 # correct SSSR count -205: ok 3865 # ring membership passed -205: ok 3866 # correct SSSR count -205: ok 3867 # ring membership passed -205: ok 3868 # correct SSSR count -205: ok 3869 # ring membership passed -205: ok 3870 # correct SSSR count -205: ok 3871 # ring membership passed -205: ok 3872 # correct SSSR count -205: ok 3873 # ring membership passed -205: ok 3874 # correct SSSR count -205: ok 3875 # ring membership passed -205: ok 3876 # correct SSSR count -205: ok 3877 # ring membership passed -205: ok 3878 # correct SSSR count -205: ok 3879 # ring membership passed -205: ok 3880 # correct SSSR count -205: ok 3881 # ring membership passed -205: ok 3882 # correct SSSR count -205: ok 3883 # ring membership passed -205: ok 3884 # correct SSSR count -205: ok 3885 # ring membership passed -205: ok 3886 # correct SSSR count -205: ok 3887 # ring membership passed -205: ok 3888 # correct SSSR count -205: ok 3889 # ring membership passed -205: ok 3890 # correct SSSR count -205: ok 3891 # ring membership passed -205: ok 3892 # correct SSSR count -205: ok 3893 # ring membership passed -205: ok 3894 # correct SSSR count -205: ok 3895 # ring membership passed -205: ok 3896 # correct SSSR count -205: ok 3897 # ring membership passed -205: ok 3898 # correct SSSR count -205: ok 3899 # ring membership passed -205: ok 3900 # correct SSSR count -205: ok 3901 # ring membership passed -205: ok 3902 # correct SSSR count -205: ok 3903 # ring membership passed -205: ok 3904 # correct SSSR count -205: ok 3905 # ring membership passed -205: ok 3906 # correct SSSR count -205: ok 3907 # ring membership passed -205: ok 3908 # correct ring bond data -205: ok 3909 # correct ring bond data -205: ok 3910 # correct ring bond data -205: ok 3911 # correct ring bond data -205: ok 3912 # correct ring bond data -205: ok 3913 # correct ring bond data -205: ok 3914 # correct ring bond data -205: ok 3915 # correct ring bond data -205: ok 3916 # correct ring bond data -205: ok 3917 # correct ring bond data -205: ok 3918 # correct ring bond data -205: ok 3919 # correct ring bond data -205: ok 3920 # correct ring bond data -205: ok 3921 # correct ring bond data -205: ok 3922 # correct ring bond data -205: ok 3923 # correct ring bond data -205: ok 3924 # correct ring bond data -205: ok 3925 # correct ring bond data -205: ok 3926 # correct ring bond data -205: ok 3927 # correct ring bond data -205: ok 3928 # correct ring bond data -205: ok 3929 # correct ring bond data -205: ok 3930 # correct ring bond data -205: ok 3931 # SSSR size matches reference -205: ok 3932 # correct SSSR count -205: ok 3933 # ring membership passed -205: ok 3934 # correct SSSR count -205: ok 3935 # ring membership passed -205: ok 3936 # correct SSSR count -205: ok 3937 # ring membership passed -205: ok 3938 # correct SSSR count -205: ok 3939 # ring membership passed -205: ok 3940 # correct SSSR count -205: ok 3941 # ring membership passed -205: ok 3942 # correct SSSR count -205: ok 3943 # ring membership passed -205: ok 3944 # correct SSSR count -205: ok 3945 # ring membership passed -205: ok 3946 # correct SSSR count -205: ok 3947 # ring membership passed -205: ok 3948 # correct SSSR count -205: ok 3949 # ring membership passed -205: ok 3950 # correct SSSR count -205: ok 3951 # ring membership passed -205: ok 3952 # correct SSSR count -205: ok 3953 # ring membership passed -205: ok 3954 # correct SSSR count -205: ok 3955 # ring membership passed -205: ok 3956 # correct SSSR count -205: ok 3957 # ring membership passed -205: ok 3958 # correct SSSR count -205: ok 3959 # ring membership passed -205: ok 3960 # correct SSSR count -205: ok 3961 # ring membership passed -205: ok 3962 # correct SSSR count -205: ok 3963 # ring membership passed -205: ok 3964 # correct SSSR count -205: ok 3965 # ring membership passed -205: ok 3966 # correct SSSR count -205: ok 3967 # ring membership passed -205: ok 3968 # correct SSSR count -205: ok 3969 # ring membership passed -205: ok 3970 # correct SSSR count -205: ok 3971 # ring membership passed -205: ok 3972 # correct SSSR count -205: ok 3973 # ring membership passed -205: ok 3974 # correct ring bond data -205: ok 3975 # correct ring bond data -205: ok 3976 # correct ring bond data -205: ok 3977 # correct ring bond data -205: ok 3978 # correct ring bond data -205: ok 3979 # correct ring bond data -205: ok 3980 # correct ring bond data -205: ok 3981 # correct ring bond data -205: ok 3982 # correct ring bond data -205: ok 3983 # correct ring bond data -205: ok 3984 # correct ring bond data -205: ok 3985 # correct ring bond data -205: ok 3986 # correct ring bond data -205: ok 3987 # SSSR size matches reference -205: ok 3988 # correct SSSR count -205: ok 3989 # ring membership passed -205: ok 3990 # correct SSSR count -205: ok 3991 # ring membership passed -205: ok 3992 # correct SSSR count -205: ok 3993 # ring membership passed -205: ok 3994 # correct SSSR count -205: ok 3995 # ring membership passed -205: ok 3996 # correct SSSR count -205: ok 3997 # ring membership passed -205: ok 3998 # correct SSSR count -205: ok 3999 # ring membership passed -205: ok 4000 # correct SSSR count -205: ok 4001 # ring membership passed -205: ok 4002 # correct SSSR count -205: ok 4003 # ring membership passed -205: ok 4004 # correct SSSR count -205: ok 4005 # ring membership passed -205: ok 4006 # correct SSSR count -205: ok 4007 # ring membership passed -205: ok 4008 # correct SSSR count -205: ok 4009 # ring membership passed -205: ok 4010 # correct SSSR count -205: ok 4011 # ring membership passed -205: ok 4012 # correct SSSR count -205: ok 4013 # ring membership passed -205: ok 4014 # correct ring bond data -205: ok 4015 # correct ring bond data -205: ok 4016 # correct ring bond data -205: ok 4017 # correct ring bond data -205: ok 4018 # correct ring bond data -205: ok 4019 # correct ring bond data -205: ok 4020 # correct ring bond data -205: ok 4021 # correct ring bond data -205: ok 4022 # correct ring bond data -205: ok 4023 # correct ring bond data -205: ok 4024 # correct ring bond data -205: ok 4025 # correct ring bond data -205: ok 4026 # correct ring bond data -205: ok 4027 # correct ring bond data -205: ok 4028 # correct ring bond data -205: ok 4029 # correct ring bond data -205: ok 4030 # correct ring bond data -205: ok 4031 # correct ring bond data -205: ok 4032 # correct ring bond data -205: ok 4033 # correct ring bond data -205: ok 4034 # correct ring bond data -205: ok 4035 # correct ring bond data -205: ok 4036 # correct ring bond data -205: ok 4037 # SSSR size matches reference -205: ok 4038 # correct SSSR count -205: ok 4039 # ring membership passed -205: ok 4040 # correct SSSR count -205: ok 4041 # ring membership passed -205: ok 4042 # correct SSSR count -205: ok 4043 # ring membership passed -205: ok 4044 # correct SSSR count -205: ok 4045 # ring membership passed -205: ok 4046 # correct SSSR count -205: ok 4047 # ring membership passed -205: ok 4048 # correct SSSR count -205: ok 4049 # ring membership passed -205: ok 4050 # correct SSSR count -205: ok 4051 # ring membership passed -205: ok 4052 # correct SSSR count -205: ok 4053 # ring membership passed -205: ok 4054 # correct SSSR count -205: ok 4055 # ring membership passed -205: ok 4056 # correct SSSR count -205: ok 4057 # ring membership passed -205: ok 4058 # correct SSSR count -205: ok 4059 # ring membership passed -205: ok 4060 # correct SSSR count -205: ok 4061 # ring membership passed -205: ok 4062 # correct SSSR count -205: ok 4063 # ring membership passed -205: ok 4064 # correct SSSR count -205: ok 4065 # ring membership passed -205: ok 4066 # correct SSSR count -205: ok 4067 # ring membership passed -205: ok 4068 # correct SSSR count -205: ok 4069 # ring membership passed -205: ok 4070 # correct SSSR count -205: ok 4071 # ring membership passed -205: ok 4072 # correct SSSR count -205: ok 4073 # ring membership passed -205: ok 4074 # correct SSSR count -205: ok 4075 # ring membership passed -205: ok 4076 # correct SSSR count -205: ok 4077 # ring membership passed -205: ok 4078 # correct SSSR count -205: ok 4079 # ring membership passed -205: ok 4080 # correct ring bond data -205: ok 4081 # correct ring bond data -205: ok 4082 # correct ring bond data -205: ok 4083 # correct ring bond data -205: ok 4084 # correct ring bond data -205: ok 4085 # correct ring bond data -205: ok 4086 # correct ring bond data -205: ok 4087 # correct ring bond data -205: ok 4088 # correct ring bond data -205: ok 4089 # correct ring bond data -205: ok 4090 # correct ring bond data -205: ok 4091 # correct ring bond data -205: ok 4092 # correct ring bond data -205: ok 4093 # correct ring bond data -205: ok 4094 # correct ring bond data -205: ok 4095 # correct ring bond data -205: ok 4096 # correct ring bond data -205: ok 4097 # SSSR size matches reference -205: ok 4098 # correct SSSR count -205: ok 4099 # ring membership passed -205: ok 4100 # correct SSSR count -205: ok 4101 # ring membership passed -205: ok 4102 # correct SSSR count -205: ok 4103 # ring membership passed -205: ok 4104 # correct SSSR count -205: ok 4105 # ring membership passed -205: ok 4106 # correct SSSR count -205: ok 4107 # ring membership passed -205: ok 4108 # correct SSSR count -205: ok 4109 # ring membership passed -205: ok 4110 # correct SSSR count -205: ok 4111 # ring membership passed -205: ok 4112 # correct SSSR count -205: ok 4113 # ring membership passed -205: ok 4114 # correct SSSR count -205: ok 4115 # ring membership passed -205: ok 4116 # correct SSSR count -205: ok 4117 # ring membership passed -205: ok 4118 # correct SSSR count -205: ok 4119 # ring membership passed -205: ok 4120 # correct SSSR count -205: ok 4121 # ring membership passed -205: ok 4122 # correct SSSR count -205: ok 4123 # ring membership passed -205: ok 4124 # correct SSSR count -205: ok 4125 # ring membership passed -205: ok 4126 # correct SSSR count -205: ok 4127 # ring membership passed -205: ok 4128 # correct SSSR count -205: ok 4129 # ring membership passed -205: ok 4130 # correct ring bond data -205: ok 4131 # correct ring bond data -205: ok 4132 # correct ring bond data -205: ok 4133 # correct ring bond data -205: ok 4134 # correct ring bond data -205: ok 4135 # correct ring bond data -205: ok 4136 # correct ring bond data -205: ok 4137 # correct ring bond data -205: ok 4138 # correct ring bond data -205: ok 4139 # correct ring bond data -205: ok 4140 # correct ring bond data -205: ok 4141 # correct ring bond data -205: ok 4142 # correct ring bond data -205: ok 4143 # correct ring bond data -205: ok 4144 # correct ring bond data -205: ok 4145 # correct ring bond data -205: ok 4146 # correct ring bond data -205: ok 4147 # correct ring bond data -205: ok 4148 # correct ring bond data -205: ok 4149 # correct ring bond data -205: ok 4150 # correct ring bond data -205: ok 4151 # correct ring bond data -205: ok 4152 # correct ring bond data -205: ok 4153 # correct ring bond data -205: ok 4154 # SSSR size matches reference -205: ok 4155 # correct SSSR count -205: ok 4156 # ring membership passed -205: ok 4157 # correct SSSR count -205: ok 4158 # ring membership passed -205: ok 4159 # correct SSSR count -205: ok 4160 # ring membership passed -205: ok 4161 # correct SSSR count -205: ok 4162 # ring membership passed -205: ok 4163 # correct SSSR count -205: ok 4164 # ring membership passed -205: ok 4165 # correct SSSR count -205: ok 4166 # ring membership passed -205: ok 4167 # correct SSSR count -205: ok 4168 # ring membership passed -205: ok 4169 # correct SSSR count -205: ok 4170 # ring membership passed -205: ok 4171 # correct SSSR count -205: ok 4172 # ring membership passed -205: ok 4173 # correct SSSR count -205: ok 4174 # ring membership passed -205: ok 4175 # correct SSSR count -205: ok 4176 # ring membership passed -205: ok 4177 # correct SSSR count -205: ok 4178 # ring membership passed -205: ok 4179 # correct SSSR count -205: ok 4180 # ring membership passed -205: ok 4181 # correct SSSR count -205: ok 4182 # ring membership passed -205: ok 4183 # correct SSSR count -205: ok 4184 # ring membership passed -205: ok 4185 # correct SSSR count -205: ok 4186 # ring membership passed -205: ok 4187 # correct SSSR count -205: ok 4188 # ring membership passed -205: ok 4189 # correct SSSR count -205: ok 4190 # ring membership passed -205: ok 4191 # correct SSSR count -205: ok 4192 # ring membership passed -205: ok 4193 # correct SSSR count -205: ok 4194 # ring membership passed -205: ok 4195 # correct SSSR count -205: ok 4196 # ring membership passed -205: ok 4197 # correct SSSR count -205: ok 4198 # ring membership passed -205: ok 4199 # correct ring bond data -205: ok 4200 # correct ring bond data -205: ok 4201 # correct ring bond data -205: ok 4202 # correct ring bond data -205: ok 4203 # correct ring bond data -205: ok 4204 # correct ring bond data -205: ok 4205 # correct ring bond data -205: ok 4206 # correct ring bond data -205: ok 4207 # correct ring bond data -205: ok 4208 # correct ring bond data -205: ok 4209 # correct ring bond data -205: ok 4210 # correct ring bond data -205: ok 4211 # correct ring bond data -205: ok 4212 # correct ring bond data -205: ok 4213 # correct ring bond data -205: ok 4214 # correct ring bond data -205: ok 4215 # correct ring bond data -205: ok 4216 # SSSR size matches reference -205: ok 4217 # correct SSSR count -205: ok 4218 # ring membership passed -205: ok 4219 # correct SSSR count -205: ok 4220 # ring membership passed -205: ok 4221 # correct SSSR count -205: ok 4222 # ring membership passed -205: ok 4223 # correct SSSR count -205: ok 4224 # ring membership passed -205: ok 4225 # correct SSSR count -205: ok 4226 # ring membership passed -205: ok 4227 # correct SSSR count -205: ok 4228 # ring membership passed -205: ok 4229 # correct SSSR count -205: ok 4230 # ring membership passed -205: ok 4231 # correct SSSR count -205: ok 4232 # ring membership passed -205: ok 4233 # correct SSSR count -205: ok 4234 # ring membership passed -205: ok 4235 # correct SSSR count -205: ok 4236 # ring membership passed -205: ok 4237 # correct SSSR count -205: ok 4238 # ring membership passed -205: ok 4239 # correct SSSR count -205: ok 4240 # ring membership passed -205: ok 4241 # correct SSSR count -205: ok 4242 # ring membership passed -205: ok 4243 # correct SSSR count -205: ok 4244 # ring membership passed -205: ok 4245 # correct SSSR count -205: ok 4246 # ring membership passed -205: ok 4247 # correct SSSR count -205: ok 4248 # ring membership passed -205: ok 4249 # correct ring bond data -205: ok 4250 # correct ring bond data -205: ok 4251 # correct ring bond data -205: ok 4252 # correct ring bond data -205: ok 4253 # correct ring bond data -205: ok 4254 # correct ring bond data -205: ok 4255 # correct ring bond data -205: ok 4256 # correct ring bond data -205: ok 4257 # correct ring bond data -205: ok 4258 # correct ring bond data -205: ok 4259 # correct ring bond data -205: ok 4260 # correct ring bond data -205: ok 4261 # correct ring bond data -205: ok 4262 # correct ring bond data -205: ok 4263 # correct ring bond data -205: ok 4264 # correct ring bond data -205: ok 4265 # correct ring bond data -205: ok 4266 # correct ring bond data -205: ok 4267 # SSSR size matches reference -205: ok 4268 # correct SSSR count -205: ok 4269 # ring membership passed -205: ok 4270 # correct SSSR count -205: ok 4271 # ring membership passed -205: ok 4272 # correct SSSR count -205: ok 4273 # ring membership passed -205: ok 4274 # correct SSSR count -205: ok 4275 # ring membership passed -205: ok 4276 # correct SSSR count -205: ok 4277 # ring membership passed -205: ok 4278 # correct SSSR count -205: ok 4279 # ring membership passed -205: ok 4280 # correct SSSR count -205: ok 4281 # ring membership passed -205: ok 4282 # correct SSSR count -205: ok 4283 # ring membership passed -205: ok 4284 # correct SSSR count -205: ok 4285 # ring membership passed -205: ok 4286 # correct SSSR count -205: ok 4287 # ring membership passed -205: ok 4288 # correct SSSR count -205: ok 4289 # ring membership passed -205: ok 4290 # correct SSSR count -205: ok 4291 # ring membership passed -205: ok 4292 # correct SSSR count -205: ok 4293 # ring membership passed -205: ok 4294 # correct SSSR count -205: ok 4295 # ring membership passed -205: ok 4296 # correct SSSR count -205: ok 4297 # ring membership passed -205: ok 4298 # correct SSSR count -205: ok 4299 # ring membership passed -205: ok 4300 # correct SSSR count -205: ok 4301 # ring membership passed -205: ok 4302 # correct ring bond data -205: ok 4303 # correct ring bond data -205: ok 4304 # correct ring bond data -205: ok 4305 # correct ring bond data -205: ok 4306 # correct ring bond data -205: ok 4307 # correct ring bond data -205: ok 4308 # correct ring bond data -205: ok 4309 # correct ring bond data -205: ok 4310 # correct ring bond data -205: ok 4311 # correct ring bond data -205: ok 4312 # correct ring bond data -205: ok 4313 # correct ring bond data -205: ok 4314 # correct ring bond data -205: ok 4315 # correct ring bond data -205: ok 4316 # correct ring bond data -205: ok 4317 # correct ring bond data -205: ok 4318 # correct ring bond data -205: ok 4319 # correct ring bond data -205: ok 4320 # correct ring bond data -205: ok 4321 # SSSR size matches reference -205: ok 4322 # correct SSSR count -205: ok 4323 # ring membership passed -205: ok 4324 # correct SSSR count -205: ok 4325 # ring membership passed -205: ok 4326 # correct SSSR count -205: ok 4327 # ring membership passed -205: ok 4328 # correct SSSR count -205: ok 4329 # ring membership passed -205: ok 4330 # correct SSSR count -205: ok 4331 # ring membership passed -205: ok 4332 # correct SSSR count -205: ok 4333 # ring membership passed -205: ok 4334 # correct SSSR count -205: ok 4335 # ring membership passed -205: ok 4336 # correct SSSR count -205: ok 4337 # ring membership passed -205: ok 4338 # correct SSSR count -205: ok 4339 # ring membership passed -205: ok 4340 # correct SSSR count -205: ok 4341 # ring membership passed -205: ok 4342 # correct SSSR count -205: ok 4343 # ring membership passed -205: ok 4344 # correct SSSR count -205: ok 4345 # ring membership passed -205: ok 4346 # correct SSSR count -205: ok 4347 # ring membership passed -205: ok 4348 # correct SSSR count -205: ok 4349 # ring membership passed -205: ok 4350 # correct SSSR count -205: ok 4351 # ring membership passed -205: ok 4352 # correct SSSR count -205: ok 4353 # ring membership passed -205: ok 4354 # correct SSSR count -205: ok 4355 # ring membership passed -205: ok 4356 # correct SSSR count -205: ok 4357 # ring membership passed -205: ok 4358 # correct ring bond data -205: ok 4359 # correct ring bond data -205: ok 4360 # correct ring bond data -205: ok 4361 # correct ring bond data -205: ok 4362 # correct ring bond data -205: ok 4363 # correct ring bond data -205: ok 4364 # correct ring bond data -205: ok 4365 # correct ring bond data -205: ok 4366 # correct ring bond data -205: ok 4367 # correct ring bond data -205: ok 4368 # correct ring bond data -205: ok 4369 # correct ring bond data -205: ok 4370 # correct ring bond data -205: ok 4371 # correct ring bond data -205: ok 4372 # correct ring bond data -205: ok 4373 # correct ring bond data -205: ok 4374 # correct ring bond data -205: ok 4375 # correct ring bond data -205: ok 4376 # correct ring bond data -205: ok 4377 # correct ring bond data -205: ok 4378 # SSSR size matches reference -205: ok 4379 # correct SSSR count -205: ok 4380 # ring membership passed -205: ok 4381 # correct SSSR count -205: ok 4382 # ring membership passed -205: ok 4383 # correct SSSR count -205: ok 4384 # ring membership passed -205: ok 4385 # correct SSSR count -205: ok 4386 # ring membership passed -205: ok 4387 # correct SSSR count -205: ok 4388 # ring membership passed -205: ok 4389 # correct SSSR count -205: ok 4390 # ring membership passed -205: ok 4391 # correct SSSR count -205: ok 4392 # ring membership passed -205: ok 4393 # correct SSSR count -205: ok 4394 # ring membership passed -205: ok 4395 # correct SSSR count -205: ok 4396 # ring membership passed -205: ok 4397 # correct SSSR count -205: ok 4398 # ring membership passed -205: ok 4399 # correct SSSR count -205: ok 4400 # ring membership passed -205: ok 4401 # correct SSSR count -205: ok 4402 # ring membership passed -205: ok 4403 # correct SSSR count -205: ok 4404 # ring membership passed -205: ok 4405 # correct SSSR count -205: ok 4406 # ring membership passed -205: ok 4407 # correct SSSR count -205: ok 4408 # ring membership passed -205: ok 4409 # correct SSSR count -205: ok 4410 # ring membership passed -205: ok 4411 # correct SSSR count -205: ok 4412 # ring membership passed -205: ok 4413 # correct SSSR count -205: ok 4414 # ring membership passed -205: ok 4415 # correct SSSR count -205: ok 4416 # ring membership passed -205: ok 4417 # correct ring bond data -205: ok 4418 # correct ring bond data -205: ok 4419 # correct ring bond data -205: ok 4420 # correct ring bond data -205: ok 4421 # correct ring bond data -205: ok 4422 # correct ring bond data -205: ok 4423 # correct ring bond data -205: ok 4424 # correct ring bond data -205: ok 4425 # correct ring bond data -205: ok 4426 # correct ring bond data -205: ok 4427 # correct ring bond data -205: ok 4428 # correct ring bond data -205: ok 4429 # correct ring bond data -205: ok 4430 # correct ring bond data -205: ok 4431 # correct ring bond data -205: ok 4432 # correct ring bond data -205: ok 4433 # correct ring bond data -205: ok 4434 # correct ring bond data -205: ok 4435 # correct ring bond data -205: ok 4436 # correct ring bond data -205: ok 4437 # SSSR size matches reference -205: ok 4438 # correct SSSR count -205: ok 4439 # ring membership passed -205: ok 4440 # correct SSSR count -205: ok 4441 # ring membership passed -205: ok 4442 # correct SSSR count -205: ok 4443 # ring membership passed -205: ok 4444 # correct SSSR count -205: ok 4445 # ring membership passed -205: ok 4446 # correct SSSR count -205: ok 4447 # ring membership passed -205: ok 4448 # correct SSSR count -205: ok 4449 # ring membership passed -205: ok 4450 # correct SSSR count -205: ok 4451 # ring membership passed -205: ok 4452 # correct SSSR count -205: ok 4453 # ring membership passed -205: ok 4454 # correct SSSR count -205: ok 4455 # ring membership passed -205: ok 4456 # correct SSSR count -205: ok 4457 # ring membership passed -205: ok 4458 # correct SSSR count -205: ok 4459 # ring membership passed -205: ok 4460 # correct SSSR count -205: ok 4461 # ring membership passed -205: ok 4462 # correct SSSR count -205: ok 4463 # ring membership passed -205: ok 4464 # correct SSSR count -205: ok 4465 # ring membership passed -205: ok 4466 # correct SSSR count -205: ok 4467 # ring membership passed -205: ok 4468 # correct SSSR count -205: ok 4469 # ring membership passed -205: ok 4470 # correct SSSR count -205: ok 4471 # ring membership passed -205: ok 4472 # correct SSSR count -205: ok 4473 # ring membership passed -205: ok 4474 # correct SSSR count -205: ok 4475 # ring membership passed -205: ok 4476 # correct ring bond data -205: ok 4477 # correct ring bond data -205: ok 4478 # correct ring bond data -205: ok 4479 # correct ring bond data -205: ok 4480 # correct ring bond data -205: ok 4481 # correct ring bond data -205: ok 4482 # correct ring bond data -205: ok 4483 # correct ring bond data -205: ok 4484 # correct ring bond data -205: ok 4485 # correct ring bond data -205: ok 4486 # correct ring bond data -205: ok 4487 # correct ring bond data -205: ok 4488 # correct ring bond data -205: ok 4489 # correct ring bond data -205: ok 4490 # correct ring bond data -205: ok 4491 # correct ring bond data -205: ok 4492 # correct ring bond data -205: ok 4493 # correct ring bond data -205: ok 4494 # correct ring bond data -205: ok 4495 # correct ring bond data -205: ok 4496 # correct ring bond data -205: ok 4497 # SSSR size matches reference -205: ok 4498 # correct SSSR count -205: ok 4499 # ring membership passed -205: ok 4500 # correct SSSR count -205: ok 4501 # ring membership passed -205: ok 4502 # correct SSSR count -205: ok 4503 # ring membership passed -205: ok 4504 # correct SSSR count -205: ok 4505 # ring membership passed -205: ok 4506 # correct SSSR count -205: ok 4507 # ring membership passed -205: ok 4508 # correct SSSR count -205: ok 4509 # ring membership passed -205: ok 4510 # correct SSSR count -205: ok 4511 # ring membership passed -205: ok 4512 # correct SSSR count -205: ok 4513 # ring membership passed -205: ok 4514 # correct SSSR count -205: ok 4515 # ring membership passed -205: ok 4516 # correct SSSR count -205: ok 4517 # ring membership passed -205: ok 4518 # correct SSSR count -205: ok 4519 # ring membership passed -205: ok 4520 # correct SSSR count -205: ok 4521 # ring membership passed -205: ok 4522 # correct SSSR count -205: ok 4523 # ring membership passed -205: ok 4524 # correct SSSR count -205: ok 4525 # ring membership passed -205: ok 4526 # correct SSSR count -205: ok 4527 # ring membership passed -205: ok 4528 # correct SSSR count -205: ok 4529 # ring membership passed -205: ok 4530 # correct SSSR count -205: ok 4531 # ring membership passed -205: ok 4532 # correct SSSR count -205: ok 4533 # ring membership passed -205: ok 4534 # correct SSSR count -205: ok 4535 # ring membership passed -205: ok 4536 # correct SSSR count -205: ok 4537 # ring membership passed -205: ok 4538 # correct ring bond data -205: ok 4539 # correct ring bond data -205: ok 4540 # correct ring bond data -205: ok 4541 # correct ring bond data -205: ok 4542 # correct ring bond data -205: ok 4543 # correct ring bond data -205: ok 4544 # correct ring bond data -205: ok 4545 # correct ring bond data -205: ok 4546 # correct ring bond data -205: ok 4547 # correct ring bond data -205: ok 4548 # correct ring bond data -205: ok 4549 # correct ring bond data -205: ok 4550 # correct ring bond data -205: ok 4551 # correct ring bond data -205: ok 4552 # correct ring bond data -205: ok 4553 # correct ring bond data -205: ok 4554 # correct ring bond data -205: ok 4555 # correct ring bond data -205: ok 4556 # correct ring bond data -205: ok 4557 # correct ring bond data -205: ok 4558 # correct ring bond data -205: ok 4559 # SSSR size matches reference -205: ok 4560 # correct SSSR count -205: ok 4561 # ring membership passed -205: ok 4562 # correct SSSR count -205: ok 4563 # ring membership passed -205: ok 4564 # correct SSSR count -205: ok 4565 # ring membership passed -205: ok 4566 # correct SSSR count -205: ok 4567 # ring membership passed -205: ok 4568 # correct SSSR count -205: ok 4569 # ring membership passed -205: ok 4570 # correct SSSR count -205: ok 4571 # ring membership passed -205: ok 4572 # correct SSSR count -205: ok 4573 # ring membership passed -205: ok 4574 # correct SSSR count -205: ok 4575 # ring membership passed -205: ok 4576 # correct SSSR count -205: ok 4577 # ring membership passed -205: ok 4578 # correct SSSR count -205: ok 4579 # ring membership passed -205: ok 4580 # correct SSSR count -205: ok 4581 # ring membership passed -205: ok 4582 # correct SSSR count -205: ok 4583 # ring membership passed -205: ok 4584 # correct SSSR count -205: ok 4585 # ring membership passed -205: ok 4586 # correct SSSR count -205: ok 4587 # ring membership passed -205: ok 4588 # correct SSSR count -205: ok 4589 # ring membership passed -205: ok 4590 # correct SSSR count -205: ok 4591 # ring membership passed -205: ok 4592 # correct SSSR count -205: ok 4593 # ring membership passed -205: ok 4594 # correct SSSR count -205: ok 4595 # ring membership passed -205: ok 4596 # correct SSSR count -205: ok 4597 # ring membership passed -205: ok 4598 # correct SSSR count -205: ok 4599 # ring membership passed -205: ok 4600 # correct ring bond data -205: ok 4601 # correct ring bond data -205: ok 4602 # correct ring bond data -205: ok 4603 # correct ring bond data -205: ok 4604 # correct ring bond data -205: ok 4605 # correct ring bond data -205: ok 4606 # correct ring bond data -205: ok 4607 # correct ring bond data -205: ok 4608 # correct ring bond data -205: ok 4609 # correct ring bond data -205: ok 4610 # correct ring bond data -205: ok 4611 # correct ring bond data -205: ok 4612 # correct ring bond data -205: ok 4613 # correct ring bond data -205: ok 4614 # correct ring bond data -205: ok 4615 # correct ring bond data -205: ok 4616 # correct ring bond data -205: ok 4617 # correct ring bond data -205: ok 4618 # correct ring bond data -205: ok 4619 # correct ring bond data -205: ok 4620 # correct ring bond data -205: ok 4621 # SSSR size matches reference -205: ok 4622 # correct SSSR count -205: ok 4623 # ring membership passed -205: ok 4624 # correct SSSR count -205: ok 4625 # ring membership passed -205: ok 4626 # correct SSSR count -205: ok 4627 # ring membership passed -205: ok 4628 # correct SSSR count -205: ok 4629 # ring membership passed -205: ok 4630 # correct SSSR count -205: ok 4631 # ring membership passed -205: ok 4632 # correct SSSR count -205: ok 4633 # ring membership passed -205: ok 4634 # correct SSSR count -205: ok 4635 # ring membership passed -205: ok 4636 # correct SSSR count -205: ok 4637 # ring membership passed -205: ok 4638 # correct SSSR count -205: ok 4639 # ring membership passed -205: ok 4640 # correct SSSR count -205: ok 4641 # ring membership passed -205: ok 4642 # correct SSSR count -205: ok 4643 # ring membership passed -205: ok 4644 # correct SSSR count -205: ok 4645 # ring membership passed -205: ok 4646 # correct SSSR count -205: ok 4647 # ring membership passed -205: ok 4648 # correct SSSR count -205: ok 4649 # ring membership passed -205: ok 4650 # correct SSSR count -205: ok 4651 # ring membership passed -205: ok 4652 # correct SSSR count -205: ok 4653 # ring membership passed -205: ok 4654 # correct SSSR count -205: ok 4655 # ring membership passed -205: ok 4656 # correct SSSR count -205: ok 4657 # ring membership passed -205: ok 4658 # correct SSSR count -205: ok 4659 # ring membership passed -205: ok 4660 # correct SSSR count -205: ok 4661 # ring membership passed -205: ok 4662 # correct ring bond data -205: ok 4663 # correct ring bond data -205: ok 4664 # correct ring bond data -205: ok 4665 # correct ring bond data -205: ok 4666 # correct ring bond data -205: ok 4667 # correct ring bond data -205: ok 4668 # correct ring bond data -205: ok 4669 # correct ring bond data -205: ok 4670 # correct ring bond data -205: ok 4671 # correct ring bond data -205: ok 4672 # correct ring bond data -205: ok 4673 # correct ring bond data -205: ok 4674 # correct ring bond data -205: ok 4675 # correct ring bond data -205: ok 4676 # correct ring bond data -205: ok 4677 # SSSR size matches reference -205: ok 4678 # correct SSSR count -205: ok 4679 # ring membership passed -205: ok 4680 # correct SSSR count -205: ok 4681 # ring membership passed -205: ok 4682 # correct SSSR count -205: ok 4683 # ring membership passed -205: ok 4684 # correct SSSR count -205: ok 4685 # ring membership passed -205: ok 4686 # correct SSSR count -205: ok 4687 # ring membership passed -205: ok 4688 # correct SSSR count -205: ok 4689 # ring membership passed -205: ok 4690 # correct SSSR count -205: ok 4691 # ring membership passed -205: ok 4692 # correct SSSR count -205: ok 4693 # ring membership passed -205: ok 4694 # correct SSSR count -205: ok 4695 # ring membership passed -205: ok 4696 # correct SSSR count -205: ok 4697 # ring membership passed -205: ok 4698 # correct SSSR count -205: ok 4699 # ring membership passed -205: ok 4700 # correct SSSR count -205: ok 4701 # ring membership passed -205: ok 4702 # correct SSSR count -205: ok 4703 # ring membership passed -205: ok 4704 # correct SSSR count -205: ok 4705 # ring membership passed -205: ok 4706 # correct ring bond data -205: ok 4707 # correct ring bond data -205: ok 4708 # correct ring bond data -205: ok 4709 # correct ring bond data -205: ok 4710 # correct ring bond data -205: ok 4711 # correct ring bond data -205: ok 4712 # correct ring bond data -205: ok 4713 # correct ring bond data -205: ok 4714 # correct ring bond data -205: ok 4715 # correct ring bond data -205: ok 4716 # correct ring bond data -205: ok 4717 # correct ring bond data -205: ok 4718 # correct ring bond data -205: ok 4719 # correct ring bond data -205: ok 4720 # correct ring bond data -205: ok 4721 # correct ring bond data -205: ok 4722 # correct ring bond data -205: ok 4723 # correct ring bond data -205: ok 4724 # SSSR size matches reference -205: ok 4725 # correct SSSR count -205: ok 4726 # ring membership passed -205: ok 4727 # correct SSSR count -205: ok 4728 # ring membership passed -205: ok 4729 # correct SSSR count -205: ok 4730 # ring membership passed -205: ok 4731 # correct SSSR count -205: ok 4732 # ring membership passed -205: ok 4733 # correct SSSR count -205: ok 4734 # ring membership passed -205: ok 4735 # correct SSSR count -205: ok 4736 # ring membership passed -205: ok 4737 # correct SSSR count -205: ok 4738 # ring membership passed -205: ok 4739 # correct SSSR count -205: ok 4740 # ring membership passed -205: ok 4741 # correct SSSR count -205: ok 4742 # ring membership passed -205: ok 4743 # correct SSSR count -205: ok 4744 # ring membership passed -205: ok 4745 # correct SSSR count -205: ok 4746 # ring membership passed -205: ok 4747 # correct SSSR count -205: ok 4748 # ring membership passed -205: ok 4749 # correct SSSR count -205: ok 4750 # ring membership passed -205: ok 4751 # correct SSSR count -205: ok 4752 # ring membership passed -205: ok 4753 # correct SSSR count -205: ok 4754 # ring membership passed -205: ok 4755 # correct SSSR count -205: ok 4756 # ring membership passed -205: ok 4757 # correct SSSR count -205: ok 4758 # ring membership passed -205: ok 4759 # correct ring bond data -205: ok 4760 # correct ring bond data -205: ok 4761 # correct ring bond data -205: ok 4762 # correct ring bond data -205: ok 4763 # correct ring bond data -205: ok 4764 # correct ring bond data -205: ok 4765 # correct ring bond data -205: ok 4766 # correct ring bond data -205: ok 4767 # correct ring bond data -205: ok 4768 # correct ring bond data -205: ok 4769 # correct ring bond data -205: ok 4770 # correct ring bond data -205: ok 4771 # correct ring bond data -205: ok 4772 # correct ring bond data -205: ok 4773 # correct ring bond data -205: ok 4774 # correct ring bond data -205: ok 4775 # correct ring bond data -205: ok 4776 # correct ring bond data -205: ok 4777 # SSSR size matches reference -205: ok 4778 # correct SSSR count -205: ok 4779 # ring membership passed -205: ok 4780 # correct SSSR count -205: ok 4781 # ring membership passed -205: ok 4782 # correct SSSR count -205: ok 4783 # ring membership passed -205: ok 4784 # correct SSSR count -205: ok 4785 # ring membership passed -205: ok 4786 # correct SSSR count -205: ok 4787 # ring membership passed -205: ok 4788 # correct SSSR count -205: ok 4789 # ring membership passed -205: ok 4790 # correct SSSR count -205: ok 4791 # ring membership passed -205: ok 4792 # correct SSSR count -205: ok 4793 # ring membership passed -205: ok 4794 # correct SSSR count -205: ok 4795 # ring membership passed -205: ok 4796 # correct SSSR count -205: ok 4797 # ring membership passed -205: ok 4798 # correct SSSR count -205: ok 4799 # ring membership passed -205: ok 4800 # correct SSSR count -205: ok 4801 # ring membership passed -205: ok 4802 # correct SSSR count -205: ok 4803 # ring membership passed -205: ok 4804 # correct SSSR count -205: ok 4805 # ring membership passed -205: ok 4806 # correct SSSR count -205: ok 4807 # ring membership passed -205: ok 4808 # correct SSSR count -205: ok 4809 # ring membership passed -205: ok 4810 # correct SSSR count -205: ok 4811 # ring membership passed -205: ok 4812 # correct ring bond data -205: ok 4813 # correct ring bond data -205: ok 4814 # correct ring bond data -205: ok 4815 # correct ring bond data -205: ok 4816 # correct ring bond data -205: ok 4817 # correct ring bond data -205: ok 4818 # correct ring bond data -205: ok 4819 # correct ring bond data -205: ok 4820 # correct ring bond data -205: ok 4821 # correct ring bond data -205: ok 4822 # correct ring bond data -205: ok 4823 # correct ring bond data -205: ok 4824 # correct ring bond data -205: ok 4825 # correct ring bond data -205: ok 4826 # correct ring bond data -205: ok 4827 # correct ring bond data -205: ok 4828 # correct ring bond data -205: ok 4829 # correct ring bond data -205: ok 4830 # correct ring bond data -205: ok 4831 # correct ring bond data -205: ok 4832 # SSSR size matches reference -205: ok 4833 # correct SSSR count -205: ok 4834 # ring membership passed -205: ok 4835 # correct SSSR count -205: ok 4836 # ring membership passed -205: ok 4837 # correct SSSR count -205: ok 4838 # ring membership passed -205: ok 4839 # correct SSSR count -205: ok 4840 # ring membership passed -205: ok 4841 # correct SSSR count -205: ok 4842 # ring membership passed -205: ok 4843 # correct SSSR count -205: ok 4844 # ring membership passed -205: ok 4845 # correct SSSR count -205: ok 4846 # ring membership passed -205: ok 4847 # correct SSSR count -205: ok 4848 # ring membership passed -205: ok 4849 # correct SSSR count -205: ok 4850 # ring membership passed -205: ok 4851 # correct SSSR count -205: ok 4852 # ring membership passed -205: ok 4853 # correct SSSR count -205: ok 4854 # ring membership passed -205: ok 4855 # correct SSSR count -205: ok 4856 # ring membership passed -205: ok 4857 # correct SSSR count -205: ok 4858 # ring membership passed -205: ok 4859 # correct SSSR count -205: ok 4860 # ring membership passed -205: ok 4861 # correct SSSR count -205: ok 4862 # ring membership passed -205: ok 4863 # correct SSSR count -205: ok 4864 # ring membership passed -205: ok 4865 # correct SSSR count -205: ok 4866 # ring membership passed -205: ok 4867 # correct SSSR count -205: ok 4868 # ring membership passed -205: ok 4869 # correct SSSR count -205: ok 4870 # ring membership passed -205: ok 4871 # correct ring bond data -205: ok 4872 # correct ring bond data -205: ok 4873 # correct ring bond data -205: ok 4874 # correct ring bond data -205: ok 4875 # correct ring bond data -205: ok 4876 # correct ring bond data -205: ok 4877 # correct ring bond data -205: ok 4878 # correct ring bond data -205: ok 4879 # correct ring bond data -205: ok 4880 # correct ring bond data -205: ok 4881 # correct ring bond data -205: ok 4882 # correct ring bond data -205: ok 4883 # correct ring bond data -205: ok 4884 # correct ring bond data -205: ok 4885 # correct ring bond data -205: ok 4886 # correct ring bond data -205: ok 4887 # correct ring bond data -205: ok 4888 # correct ring bond data -205: ok 4889 # correct ring bond data -205: ok 4890 # correct ring bond data -205: ok 4891 # correct ring bond data -205: ok 4892 # SSSR size matches reference -205: ok 4893 # correct SSSR count -205: ok 4894 # ring membership passed -205: ok 4895 # correct SSSR count -205: ok 4896 # ring membership passed -205: ok 4897 # correct SSSR count -205: ok 4898 # ring membership passed -205: ok 4899 # correct SSSR count -205: ok 4900 # ring membership passed -205: ok 4901 # correct SSSR count -205: ok 4902 # ring membership passed -205: ok 4903 # correct SSSR count -205: ok 4904 # ring membership passed -205: ok 4905 # correct SSSR count -205: ok 4906 # ring membership passed -205: ok 4907 # correct SSSR count -205: ok 4908 # ring membership passed -205: ok 4909 # correct SSSR count -205: ok 4910 # ring membership passed -205: ok 4911 # correct SSSR count -205: ok 4912 # ring membership passed -205: ok 4913 # correct SSSR count -205: ok 4914 # ring membership passed -205: ok 4915 # correct SSSR count -205: ok 4916 # ring membership passed -205: ok 4917 # correct SSSR count -205: ok 4918 # ring membership passed -205: ok 4919 # correct SSSR count -205: ok 4920 # ring membership passed -205: ok 4921 # correct SSSR count -205: ok 4922 # ring membership passed -205: ok 4923 # correct SSSR count -205: ok 4924 # ring membership passed -205: ok 4925 # correct SSSR count -205: ok 4926 # ring membership passed -205: ok 4927 # correct SSSR count -205: ok 4928 # ring membership passed -205: ok 4929 # correct SSSR count -205: ok 4930 # ring membership passed -205: ok 4931 # correct SSSR count -205: ok 4932 # ring membership passed -205: ok 4933 # correct ring bond data -205: ok 4934 # correct ring bond data -205: ok 4935 # correct ring bond data -205: ok 4936 # correct ring bond data -205: ok 4937 # correct ring bond data -205: ok 4938 # correct ring bond data -205: ok 4939 # correct ring bond data -205: ok 4940 # correct ring bond data -205: ok 4941 # correct ring bond data -205: ok 4942 # correct ring bond data -205: ok 4943 # correct ring bond data -205: ok 4944 # correct ring bond data -205: ok 4945 # correct ring bond data -205: ok 4946 # correct ring bond data -205: ok 4947 # correct ring bond data -205: ok 4948 # correct ring bond data -205: ok 4949 # correct ring bond data -205: ok 4950 # correct ring bond data -205: ok 4951 # correct ring bond data -205: ok 4952 # SSSR size matches reference -205: ok 4953 # correct SSSR count -205: ok 4954 # ring membership passed -205: ok 4955 # correct SSSR count -205: ok 4956 # ring membership passed -205: ok 4957 # correct SSSR count -205: ok 4958 # ring membership passed -205: ok 4959 # correct SSSR count -205: ok 4960 # ring membership passed -205: ok 4961 # correct SSSR count -205: ok 4962 # ring membership passed -205: ok 4963 # correct SSSR count -205: ok 4964 # ring membership passed -205: ok 4965 # correct SSSR count -205: ok 4966 # ring membership passed -205: ok 4967 # correct SSSR count -205: ok 4968 # ring membership passed -205: ok 4969 # correct SSSR count -205: ok 4970 # ring membership passed -205: ok 4971 # correct SSSR count -205: ok 4972 # ring membership passed -205: ok 4973 # correct SSSR count -205: ok 4974 # ring membership passed -205: ok 4975 # correct SSSR count -205: ok 4976 # ring membership passed -205: ok 4977 # correct SSSR count -205: ok 4978 # ring membership passed -205: ok 4979 # correct SSSR count -205: ok 4980 # ring membership passed -205: ok 4981 # correct SSSR count -205: ok 4982 # ring membership passed -205: ok 4983 # correct SSSR count -205: ok 4984 # ring membership passed -205: ok 4985 # correct SSSR count -205: ok 4986 # ring membership passed -205: ok 4987 # correct SSSR count -205: ok 4988 # ring membership passed -205: ok 4989 # correct ring bond data -205: ok 4990 # correct ring bond data -205: ok 4991 # correct ring bond data -205: ok 4992 # correct ring bond data -205: ok 4993 # correct ring bond data -205: ok 4994 # correct ring bond data -205: ok 4995 # correct ring bond data -205: ok 4996 # correct ring bond data -205: ok 4997 # correct ring bond data -205: ok 4998 # correct ring bond data -205: ok 4999 # correct ring bond data -205: ok 5000 # correct ring bond data -205: ok 5001 # correct ring bond data -205: ok 5002 # correct ring bond data -205: ok 5003 # correct ring bond data -205: ok 5004 # correct ring bond data -205: ok 5005 # correct ring bond data -205: ok 5006 # correct ring bond data -205: ok 5007 # correct ring bond data -205: ok 5008 # SSSR size matches reference -205: ok 5009 # correct SSSR count -205: ok 5010 # ring membership passed -205: ok 5011 # correct SSSR count -205: ok 5012 # ring membership passed -205: ok 5013 # correct SSSR count -205: ok 5014 # ring membership passed -205: ok 5015 # correct SSSR count -205: ok 5016 # ring membership passed -205: ok 5017 # correct SSSR count -205: ok 5018 # ring membership passed -205: ok 5019 # correct SSSR count -205: ok 5020 # ring membership passed -205: ok 5021 # correct SSSR count -205: ok 5022 # ring membership passed -205: ok 5023 # correct SSSR count -205: ok 5024 # ring membership passed -205: ok 5025 # correct SSSR count -205: ok 5026 # ring membership passed -205: ok 5027 # correct SSSR count -205: ok 5028 # ring membership passed -205: ok 5029 # correct SSSR count -205: ok 5030 # ring membership passed -205: ok 5031 # correct SSSR count -205: ok 5032 # ring membership passed -205: ok 5033 # correct SSSR count -205: ok 5034 # ring membership passed -205: ok 5035 # correct SSSR count -205: ok 5036 # ring membership passed -205: ok 5037 # correct SSSR count -205: ok 5038 # ring membership passed -205: ok 5039 # correct SSSR count -205: ok 5040 # ring membership passed -205: ok 5041 # correct SSSR count -205: ok 5042 # ring membership passed -205: ok 5043 # correct SSSR count -205: ok 5044 # ring membership passed -205: ok 5045 # correct ring bond data -205: ok 5046 # correct ring bond data -205: ok 5047 # correct ring bond data -205: ok 5048 # correct ring bond data -205: ok 5049 # correct ring bond data -205: ok 5050 # correct ring bond data -205: ok 5051 # correct ring bond data -205: ok 5052 # correct ring bond data -205: ok 5053 # correct ring bond data -205: ok 5054 # correct ring bond data -205: ok 5055 # correct ring bond data -205: ok 5056 # correct ring bond data -205: ok 5057 # correct ring bond data -205: ok 5058 # correct ring bond data -205: ok 5059 # correct ring bond data -205: ok 5060 # correct ring bond data -205: ok 5061 # correct ring bond data -205: ok 5062 # correct ring bond data -205: ok 5063 # correct ring bond data -205: ok 5064 # correct ring bond data -205: ok 5065 # SSSR size matches reference -205: ok 5066 # correct SSSR count -205: ok 5067 # ring membership passed -205: ok 5068 # correct SSSR count -205: ok 5069 # ring membership passed -205: ok 5070 # correct SSSR count -205: ok 5071 # ring membership passed -205: ok 5072 # correct SSSR count -205: ok 5073 # ring membership passed -205: ok 5074 # correct SSSR count -205: ok 5075 # ring membership passed -205: ok 5076 # correct SSSR count -205: ok 5077 # ring membership passed -205: ok 5078 # correct SSSR count -205: ok 5079 # ring membership passed -205: ok 5080 # correct SSSR count -205: ok 5081 # ring membership passed -205: ok 5082 # correct SSSR count -205: ok 5083 # ring membership passed -205: ok 5084 # correct SSSR count -205: ok 5085 # ring membership passed -205: ok 5086 # correct SSSR count -205: ok 5087 # ring membership passed -205: ok 5088 # correct SSSR count -205: ok 5089 # ring membership passed -205: ok 5090 # correct SSSR count -205: ok 5091 # ring membership passed -205: ok 5092 # correct SSSR count -205: ok 5093 # ring membership passed -205: ok 5094 # correct SSSR count -205: ok 5095 # ring membership passed -205: ok 5096 # correct SSSR count -205: ok 5097 # ring membership passed -205: ok 5098 # correct SSSR count -205: ok 5099 # ring membership passed -205: ok 5100 # correct SSSR count -205: ok 5101 # ring membership passed -205: ok 5102 # correct SSSR count -205: ok 5103 # ring membership passed -205: ok 5104 # correct ring bond data -205: ok 5105 # correct ring bond data -205: ok 5106 # correct ring bond data -205: ok 5107 # correct ring bond data -205: ok 5108 # correct ring bond data -205: ok 5109 # correct ring bond data -205: ok 5110 # correct ring bond data -205: ok 5111 # correct ring bond data -205: ok 5112 # correct ring bond data -205: ok 5113 # correct ring bond data -205: ok 5114 # correct ring bond data -205: ok 5115 # correct ring bond data -205: ok 5116 # correct ring bond data -205: ok 5117 # correct ring bond data -205: ok 5118 # correct ring bond data -205: ok 5119 # correct ring bond data -205: ok 5120 # correct ring bond data -205: ok 5121 # correct ring bond data -205: ok 5122 # correct ring bond data -205: ok 5123 # SSSR size matches reference -205: ok 5124 # correct SSSR count -205: ok 5125 # ring membership passed -205: ok 5126 # correct SSSR count -205: ok 5127 # ring membership passed -205: ok 5128 # correct SSSR count -205: ok 5129 # ring membership passed -205: ok 5130 # correct SSSR count -205: ok 5131 # ring membership passed -205: ok 5132 # correct SSSR count -205: ok 5133 # ring membership passed -205: ok 5134 # correct SSSR count -205: ok 5135 # ring membership passed -205: ok 5136 # correct SSSR count -205: ok 5137 # ring membership passed -205: ok 5138 # correct SSSR count -205: ok 5139 # ring membership passed -205: ok 5140 # correct SSSR count -205: ok 5141 # ring membership passed -205: ok 5142 # correct SSSR count -205: ok 5143 # ring membership passed -205: ok 5144 # correct SSSR count -205: ok 5145 # ring membership passed -205: ok 5146 # correct SSSR count -205: ok 5147 # ring membership passed -205: ok 5148 # correct SSSR count -205: ok 5149 # ring membership passed -205: ok 5150 # correct SSSR count -205: ok 5151 # ring membership passed -205: ok 5152 # correct SSSR count -205: ok 5153 # ring membership passed -205: ok 5154 # correct SSSR count -205: ok 5155 # ring membership passed -205: ok 5156 # correct SSSR count -205: ok 5157 # ring membership passed -205: ok 5158 # correct SSSR count -205: ok 5159 # ring membership passed -205: ok 5160 # correct ring bond data -205: ok 5161 # correct ring bond data -205: ok 5162 # correct ring bond data -205: ok 5163 # correct ring bond data -205: ok 5164 # correct ring bond data -205: ok 5165 # correct ring bond data -205: ok 5166 # correct ring bond data -205: ok 5167 # correct ring bond data -205: ok 5168 # correct ring bond data -205: ok 5169 # correct ring bond data -205: ok 5170 # correct ring bond data -205: ok 5171 # correct ring bond data -205: ok 5172 # correct ring bond data -205: ok 5173 # correct ring bond data -205: ok 5174 # correct ring bond data -205: ok 5175 # correct ring bond data -205: ok 5176 # correct ring bond data -205: ok 5177 # correct ring bond data -205: ok 5178 # correct ring bond data -205: ok 5179 # correct ring bond data -205: ok 5180 # correct ring bond data -205: ok 5181 # SSSR size matches reference -205: ok 5182 # correct SSSR count -205: ok 5183 # ring membership passed -205: ok 5184 # correct SSSR count -205: ok 5185 # ring membership passed -205: ok 5186 # correct SSSR count -205: ok 5187 # ring membership passed -205: ok 5188 # correct SSSR count -205: ok 5189 # ring membership passed -205: ok 5190 # correct SSSR count -205: ok 5191 # ring membership passed -205: ok 5192 # correct SSSR count -205: ok 5193 # ring membership passed -205: ok 5194 # correct SSSR count -205: ok 5195 # ring membership passed -205: ok 5196 # correct SSSR count -205: ok 5197 # ring membership passed -205: ok 5198 # correct SSSR count -205: ok 5199 # ring membership passed -205: ok 5200 # correct SSSR count -205: ok 5201 # ring membership passed -205: ok 5202 # correct SSSR count -205: ok 5203 # ring membership passed -205: ok 5204 # correct SSSR count -205: ok 5205 # ring membership passed -205: ok 5206 # correct SSSR count -205: ok 5207 # ring membership passed -205: ok 5208 # correct SSSR count -205: ok 5209 # ring membership passed -205: ok 5210 # correct SSSR count -205: ok 5211 # ring membership passed -205: ok 5212 # correct SSSR count -205: ok 5213 # ring membership passed -205: ok 5214 # correct SSSR count -205: ok 5215 # ring membership passed -205: ok 5216 # correct SSSR count -205: ok 5217 # ring membership passed -205: ok 5218 # correct SSSR count -205: ok 5219 # ring membership passed -205: ok 5220 # correct SSSR count -205: ok 5221 # ring membership passed -205: ok 5222 # correct ring bond data -205: ok 5223 # correct ring bond data -205: ok 5224 # correct ring bond data -205: ok 5225 # correct ring bond data -205: ok 5226 # correct ring bond data -205: ok 5227 # correct ring bond data -205: ok 5228 # correct ring bond data -205: ok 5229 # correct ring bond data -205: ok 5230 # correct ring bond data -205: ok 5231 # correct ring bond data -205: ok 5232 # correct ring bond data -205: ok 5233 # correct ring bond data -205: ok 5234 # SSSR size matches reference -205: ok 5235 # correct SSSR count -205: ok 5236 # ring membership passed -205: ok 5237 # correct SSSR count -205: ok 5238 # ring membership passed -205: ok 5239 # correct SSSR count -205: ok 5240 # ring membership passed -205: ok 5241 # correct SSSR count -205: ok 5242 # ring membership passed -205: ok 5243 # correct SSSR count -205: ok 5244 # ring membership passed -205: ok 5245 # correct SSSR count -205: ok 5246 # ring membership passed -205: ok 5247 # correct SSSR count -205: ok 5248 # ring membership passed -205: ok 5249 # correct SSSR count -205: ok 5250 # ring membership passed -205: ok 5251 # correct SSSR count -205: ok 5252 # ring membership passed -205: ok 5253 # correct SSSR count -205: ok 5254 # ring membership passed -205: ok 5255 # correct SSSR count -205: ok 5256 # ring membership passed -205: ok 5257 # correct SSSR count -205: ok 5258 # ring membership passed -205: ok 5259 # correct ring bond data -205: ok 5260 # correct ring bond data -205: ok 5261 # correct ring bond data -205: ok 5262 # correct ring bond data -205: ok 5263 # correct ring bond data -205: ok 5264 # correct ring bond data -205: ok 5265 # correct ring bond data -205: ok 5266 # correct ring bond data -205: ok 5267 # correct ring bond data -205: ok 5268 # correct ring bond data -205: ok 5269 # correct ring bond data -205: ok 5270 # correct ring bond data -205: ok 5271 # SSSR size matches reference -205: ok 5272 # correct SSSR count -205: ok 5273 # ring membership passed -205: ok 5274 # correct SSSR count -205: ok 5275 # ring membership passed -205: ok 5276 # correct SSSR count -205: ok 5277 # ring membership passed -205: ok 5278 # correct SSSR count -205: ok 5279 # ring membership passed -205: ok 5280 # correct SSSR count -205: ok 5281 # ring membership passed -205: ok 5282 # correct SSSR count -205: ok 5283 # ring membership passed -205: ok 5284 # correct SSSR count -205: ok 5285 # ring membership passed -205: ok 5286 # correct SSSR count -205: ok 5287 # ring membership passed -205: ok 5288 # correct SSSR count -205: ok 5289 # ring membership passed -205: ok 5290 # correct SSSR count -205: ok 5291 # ring membership passed -205: ok 5292 # correct SSSR count -205: ok 5293 # ring membership passed -205: ok 5294 # correct SSSR count -205: ok 5295 # ring membership passed -205: ok 5296 # correct ring bond data -205: ok 5297 # correct ring bond data -205: ok 5298 # correct ring bond data -205: ok 5299 # correct ring bond data -205: ok 5300 # correct ring bond data -205: ok 5301 # correct ring bond data -205: ok 5302 # correct ring bond data -205: ok 5303 # correct ring bond data -205: ok 5304 # correct ring bond data -205: ok 5305 # correct ring bond data -205: ok 5306 # correct ring bond data -205: ok 5307 # correct ring bond data -205: ok 5308 # correct ring bond data -205: ok 5309 # correct ring bond data -205: ok 5310 # correct ring bond data -205: ok 5311 # correct ring bond data -205: ok 5312 # correct ring bond data -205: ok 5313 # correct ring bond data -205: ok 5314 # correct ring bond data -205: ok 5315 # correct ring bond data -205: ok 5316 # correct ring bond data -205: ok 5317 # SSSR size matches reference -205: ok 5318 # correct SSSR count -205: ok 5319 # ring membership passed -205: ok 5320 # correct SSSR count -205: ok 5321 # ring membership passed -205: ok 5322 # correct SSSR count -205: ok 5323 # ring membership passed -205: ok 5324 # correct SSSR count -205: ok 5325 # ring membership passed -205: ok 5326 # correct SSSR count -205: ok 5327 # ring membership passed -205: ok 5328 # correct SSSR count -205: ok 5329 # ring membership passed -205: ok 5330 # correct SSSR count -205: ok 5331 # ring membership passed -205: ok 5332 # correct SSSR count -205: ok 5333 # ring membership passed -205: ok 5334 # correct SSSR count -205: ok 5335 # ring membership passed -205: ok 5336 # correct SSSR count -205: ok 5337 # ring membership passed -205: ok 5338 # correct SSSR count -205: ok 5339 # ring membership passed -205: ok 5340 # correct SSSR count -205: ok 5341 # ring membership passed -205: ok 5342 # correct SSSR count -205: ok 5343 # ring membership passed -205: ok 5344 # correct SSSR count -205: ok 5345 # ring membership passed -205: ok 5346 # correct SSSR count -205: ok 5347 # ring membership passed -205: ok 5348 # correct SSSR count -205: ok 5349 # ring membership passed -205: ok 5350 # correct SSSR count -205: ok 5351 # ring membership passed -205: ok 5352 # correct SSSR count -205: ok 5353 # ring membership passed -205: ok 5354 # correct SSSR count -205: ok 5355 # ring membership passed -205: ok 5356 # correct SSSR count -205: ok 5357 # ring membership passed -205: ok 5358 # correct ring bond data -205: ok 5359 # correct ring bond data -205: ok 5360 # correct ring bond data -205: ok 5361 # correct ring bond data -205: ok 5362 # correct ring bond data -205: ok 5363 # correct ring bond data -205: ok 5364 # correct ring bond data -205: ok 5365 # correct ring bond data -205: ok 5366 # correct ring bond data -205: ok 5367 # correct ring bond data -205: ok 5368 # correct ring bond data -205: ok 5369 # correct ring bond data -205: ok 5370 # correct ring bond data -205: ok 5371 # correct ring bond data -205: ok 5372 # correct ring bond data -205: ok 5373 # correct ring bond data -205: ok 5374 # correct ring bond data -205: ok 5375 # correct ring bond data -205: ok 5376 # correct ring bond data -205: ok 5377 # correct ring bond data -205: ok 5378 # correct ring bond data -205: ok 5379 # SSSR size matches reference -205: ok 5380 # correct SSSR count -205: ok 5381 # ring membership passed -205: ok 5382 # correct SSSR count -205: ok 5383 # ring membership passed -205: ok 5384 # correct SSSR count -205: ok 5385 # ring membership passed -205: ok 5386 # correct SSSR count -205: ok 5387 # ring membership passed -205: ok 5388 # correct SSSR count -205: ok 5389 # ring membership passed -205: ok 5390 # correct SSSR count -205: ok 5391 # ring membership passed -205: ok 5392 # correct SSSR count -205: ok 5393 # ring membership passed -205: ok 5394 # correct SSSR count -205: ok 5395 # ring membership passed -205: ok 5396 # correct SSSR count -205: ok 5397 # ring membership passed -205: ok 5398 # correct SSSR count -205: ok 5399 # ring membership passed -205: ok 5400 # correct SSSR count -205: ok 5401 # ring membership passed -205: ok 5402 # correct SSSR count -205: ok 5403 # ring membership passed -205: ok 5404 # correct SSSR count -205: ok 5405 # ring membership passed -205: ok 5406 # correct SSSR count -205: ok 5407 # ring membership passed -205: ok 5408 # correct SSSR count -205: ok 5409 # ring membership passed -205: ok 5410 # correct SSSR count -205: ok 5411 # ring membership passed -205: ok 5412 # correct SSSR count -205: ok 5413 # ring membership passed -205: ok 5414 # correct SSSR count -205: ok 5415 # ring membership passed -205: ok 5416 # correct SSSR count -205: ok 5417 # ring membership passed -205: ok 5418 # correct SSSR count -205: ok 5419 # ring membership passed -205: ok 5420 # correct ring bond data -205: ok 5421 # correct ring bond data -205: ok 5422 # correct ring bond data -205: ok 5423 # correct ring bond data -205: ok 5424 # correct ring bond data -205: ok 5425 # correct ring bond data -205: ok 5426 # correct ring bond data -205: ok 5427 # correct ring bond data -205: ok 5428 # correct ring bond data -205: ok 5429 # correct ring bond data -205: ok 5430 # correct ring bond data -205: ok 5431 # correct ring bond data -205: ok 5432 # correct ring bond data -205: ok 5433 # correct ring bond data -205: ok 5434 # correct ring bond data -205: ok 5435 # SSSR size matches reference -205: ok 5436 # correct SSSR count -205: ok 5437 # ring membership passed -205: ok 5438 # correct SSSR count -205: ok 5439 # ring membership passed -205: ok 5440 # correct SSSR count -205: ok 5441 # ring membership passed -205: ok 5442 # correct SSSR count -205: ok 5443 # ring membership passed -205: ok 5444 # correct SSSR count -205: ok 5445 # ring membership passed -205: ok 5446 # correct SSSR count -205: ok 5447 # ring membership passed -205: ok 5448 # correct SSSR count -205: ok 5449 # ring membership passed -205: ok 5450 # correct SSSR count -205: ok 5451 # ring membership passed -205: ok 5452 # correct SSSR count -205: ok 5453 # ring membership passed -205: ok 5454 # correct SSSR count -205: ok 5455 # ring membership passed -205: ok 5456 # correct SSSR count -205: ok 5457 # ring membership passed -205: ok 5458 # correct SSSR count -205: ok 5459 # ring membership passed -205: ok 5460 # correct SSSR count -205: ok 5461 # ring membership passed -205: ok 5462 # correct SSSR count -205: ok 5463 # ring membership passed -205: ok 5464 # correct SSSR count -205: ok 5465 # ring membership passed -205: ok 5466 # correct ring bond data -205: ok 5467 # correct ring bond data -205: ok 5468 # correct ring bond data -205: ok 5469 # correct ring bond data -205: ok 5470 # correct ring bond data -205: ok 5471 # correct ring bond data -205: ok 5472 # correct ring bond data -205: ok 5473 # correct ring bond data -205: ok 5474 # correct ring bond data -205: ok 5475 # correct ring bond data -205: ok 5476 # correct ring bond data -205: ok 5477 # correct ring bond data -205: ok 5478 # correct ring bond data -205: ok 5479 # correct ring bond data -205: ok 5480 # correct ring bond data -205: ok 5481 # correct ring bond data -205: ok 5482 # correct ring bond data -205: ok 5483 # correct ring bond data -205: ok 5484 # correct ring bond data -205: ok 5485 # SSSR size matches reference -205: ok 5486 # correct SSSR count -205: ok 5487 # ring membership passed -205: ok 5488 # correct SSSR count -205: ok 5489 # ring membership passed -205: ok 5490 # correct SSSR count -205: ok 5491 # ring membership passed -205: ok 5492 # correct SSSR count -205: ok 5493 # ring membership passed -205: ok 5494 # correct SSSR count -205: ok 5495 # ring membership passed -205: ok 5496 # correct SSSR count -205: ok 5497 # ring membership passed -205: ok 5498 # correct SSSR count -205: ok 5499 # ring membership passed -205: ok 5500 # correct SSSR count -205: ok 5501 # ring membership passed -205: ok 5502 # correct SSSR count -205: ok 5503 # ring membership passed -205: ok 5504 # correct SSSR count -205: ok 5505 # ring membership passed -205: ok 5506 # correct SSSR count -205: ok 5507 # ring membership passed -205: ok 5508 # correct SSSR count -205: ok 5509 # ring membership passed -205: ok 5510 # correct SSSR count -205: ok 5511 # ring membership passed -205: ok 5512 # correct SSSR count -205: ok 5513 # ring membership passed -205: ok 5514 # correct SSSR count -205: ok 5515 # ring membership passed -205: ok 5516 # correct SSSR count -205: ok 5517 # ring membership passed -205: ok 5518 # correct SSSR count -205: ok 5519 # ring membership passed -205: ok 5520 # correct SSSR count -205: ok 5521 # ring membership passed -205: ok 5522 # correct SSSR count -205: ok 5523 # ring membership passed -205: ok 5524 # correct ring bond data -205: ok 5525 # correct ring bond data -205: ok 5526 # correct ring bond data -205: ok 5527 # correct ring bond data -205: ok 5528 # correct ring bond data -205: ok 5529 # correct ring bond data -205: ok 5530 # correct ring bond data -205: ok 5531 # correct ring bond data -205: ok 5532 # correct ring bond data -205: ok 5533 # correct ring bond data -205: ok 5534 # correct ring bond data -205: ok 5535 # correct ring bond data -205: ok 5536 # correct ring bond data -205: ok 5537 # correct ring bond data -205: ok 5538 # correct ring bond data -205: ok 5539 # correct ring bond data -205: ok 5540 # correct ring bond data -205: ok 5541 # correct ring bond data -205: ok 5542 # correct ring bond data -205: ok 5543 # correct ring bond data -205: ok 5544 # SSSR size matches reference -205: ok 5545 # correct SSSR count -205: ok 5546 # ring membership passed -205: ok 5547 # correct SSSR count -205: ok 5548 # ring membership passed -205: ok 5549 # correct SSSR count -205: ok 5550 # ring membership passed -205: ok 5551 # correct SSSR count -205: ok 5552 # ring membership passed -205: ok 5553 # correct SSSR count -205: ok 5554 # ring membership passed -205: ok 5555 # correct SSSR count -205: ok 5556 # ring membership passed -205: ok 5557 # correct SSSR count -205: ok 5558 # ring membership passed -205: ok 5559 # correct SSSR count -205: ok 5560 # ring membership passed -205: ok 5561 # correct SSSR count -205: ok 5562 # ring membership passed -205: ok 5563 # correct SSSR count -205: ok 5564 # ring membership passed -205: ok 5565 # correct SSSR count -205: ok 5566 # ring membership passed -205: ok 5567 # correct SSSR count -205: ok 5568 # ring membership passed -205: ok 5569 # correct SSSR count -205: ok 5570 # ring membership passed -205: ok 5571 # correct SSSR count -205: ok 5572 # ring membership passed -205: ok 5573 # correct SSSR count -205: ok 5574 # ring membership passed -205: ok 5575 # correct SSSR count -205: ok 5576 # ring membership passed -205: ok 5577 # correct SSSR count -205: ok 5578 # ring membership passed -205: ok 5579 # correct SSSR count -205: ok 5580 # ring membership passed -205: ok 5581 # correct SSSR count -205: ok 5582 # ring membership passed -205: ok 5583 # correct SSSR count -205: ok 5584 # ring membership passed -205: ok 5585 # correct ring bond data -205: ok 5586 # correct ring bond data -205: ok 5587 # correct ring bond data -205: ok 5588 # correct ring bond data -205: ok 5589 # correct ring bond data -205: ok 5590 # correct ring bond data -205: ok 5591 # correct ring bond data -205: ok 5592 # correct ring bond data -205: ok 5593 # correct ring bond data -205: ok 5594 # correct ring bond data -205: ok 5595 # correct ring bond data -205: ok 5596 # correct ring bond data -205: ok 5597 # correct ring bond data -205: ok 5598 # correct ring bond data -205: ok 5599 # correct ring bond data -205: ok 5600 # correct ring bond data -205: ok 5601 # correct ring bond data -205: ok 5602 # correct ring bond data -205: ok 5603 # correct ring bond data -205: ok 5604 # correct ring bond data -205: ok 5605 # correct ring bond data -205: ok 5606 # SSSR size matches reference -205: ok 5607 # correct SSSR count -205: ok 5608 # ring membership passed -205: ok 5609 # correct SSSR count -205: ok 5610 # ring membership passed -205: ok 5611 # correct SSSR count -205: ok 5612 # ring membership passed -205: ok 5613 # correct SSSR count -205: ok 5614 # ring membership passed -205: ok 5615 # correct SSSR count -205: ok 5616 # ring membership passed -205: ok 5617 # correct SSSR count -205: ok 5618 # ring membership passed -205: ok 5619 # correct SSSR count -205: ok 5620 # ring membership passed -205: ok 5621 # correct SSSR count -205: ok 5622 # ring membership passed -205: ok 5623 # correct SSSR count -205: ok 5624 # ring membership passed -205: ok 5625 # correct SSSR count -205: ok 5626 # ring membership passed -205: ok 5627 # correct SSSR count -205: ok 5628 # ring membership passed -205: ok 5629 # correct SSSR count -205: ok 5630 # ring membership passed -205: ok 5631 # correct SSSR count -205: ok 5632 # ring membership passed -205: ok 5633 # correct SSSR count -205: ok 5634 # ring membership passed -205: ok 5635 # correct SSSR count -205: ok 5636 # ring membership passed -205: ok 5637 # correct SSSR count -205: ok 5638 # ring membership passed -205: ok 5639 # correct SSSR count -205: ok 5640 # ring membership passed -205: ok 5641 # correct SSSR count -205: ok 5642 # ring membership passed -205: ok 5643 # correct SSSR count -205: ok 5644 # ring membership passed -205: ok 5645 # correct SSSR count -205: ok 5646 # ring membership passed -205: ok 5647 # correct SSSR count -205: ok 5648 # ring membership passed -205: ok 5649 # correct ring bond data -205: ok 5650 # correct ring bond data -205: ok 5651 # correct ring bond data -205: ok 5652 # correct ring bond data -205: ok 5653 # correct ring bond data -205: ok 5654 # correct ring bond data -205: ok 5655 # correct ring bond data -205: ok 5656 # correct ring bond data -205: ok 5657 # correct ring bond data -205: ok 5658 # correct ring bond data -205: ok 5659 # correct ring bond data -205: ok 5660 # correct ring bond data -205: ok 5661 # correct ring bond data -205: ok 5662 # correct ring bond data -205: ok 5663 # correct ring bond data -205: ok 5664 # correct ring bond data -205: ok 5665 # correct ring bond data -205: ok 5666 # correct ring bond data -205: ok 5667 # correct ring bond data -205: ok 5668 # SSSR size matches reference -205: ok 5669 # correct SSSR count -205: ok 5670 # ring membership passed -205: ok 5671 # correct SSSR count -205: ok 5672 # ring membership passed -205: ok 5673 # correct SSSR count -205: ok 5674 # ring membership passed -205: ok 5675 # correct SSSR count -205: ok 5676 # ring membership passed -205: ok 5677 # correct SSSR count -205: ok 5678 # ring membership passed -205: ok 5679 # correct SSSR count -205: ok 5680 # ring membership passed -205: ok 5681 # correct SSSR count -205: ok 5682 # ring membership passed -205: ok 5683 # correct SSSR count -205: ok 5684 # ring membership passed -205: ok 5685 # correct SSSR count -205: ok 5686 # ring membership passed -205: ok 5687 # correct SSSR count -205: ok 5688 # ring membership passed -205: ok 5689 # correct SSSR count -205: ok 5690 # ring membership passed -205: ok 5691 # correct SSSR count -205: ok 5692 # ring membership passed -205: ok 5693 # correct SSSR count -205: ok 5694 # ring membership passed -205: ok 5695 # correct SSSR count -205: ok 5696 # ring membership passed -205: ok 5697 # correct SSSR count -205: ok 5698 # ring membership passed -205: ok 5699 # correct SSSR count -205: ok 5700 # ring membership passed -205: ok 5701 # correct SSSR count -205: ok 5702 # ring membership passed -205: ok 5703 # correct SSSR count -205: ok 5704 # ring membership passed -205: ok 5705 # correct SSSR count -205: ok 5706 # ring membership passed -205: ok 5707 # correct ring bond data -205: ok 5708 # correct ring bond data -205: ok 5709 # correct ring bond data -205: ok 5710 # correct ring bond data -205: ok 5711 # correct ring bond data -205: ok 5712 # correct ring bond data -205: ok 5713 # correct ring bond data -205: ok 5714 # correct ring bond data -205: ok 5715 # correct ring bond data -205: ok 5716 # correct ring bond data -205: ok 5717 # correct ring bond data -205: ok 5718 # correct ring bond data -205: ok 5719 # correct ring bond data -205: ok 5720 # correct ring bond data -205: ok 5721 # correct ring bond data -205: ok 5722 # correct ring bond data -205: ok 5723 # correct ring bond data -205: ok 5724 # correct ring bond data -205: ok 5725 # correct ring bond data -205: ok 5726 # correct ring bond data -205: ok 5727 # correct ring bond data -205: ok 5728 # correct ring bond data -205: ok 5729 # SSSR size matches reference -205: ok 5730 # correct SSSR count -205: ok 5731 # ring membership passed -205: ok 5732 # correct SSSR count -205: ok 5733 # ring membership passed -205: ok 5734 # correct SSSR count -205: ok 5735 # ring membership passed -205: ok 5736 # correct SSSR count -205: ok 5737 # ring membership passed -205: ok 5738 # correct SSSR count -205: ok 5739 # ring membership passed -205: ok 5740 # correct SSSR count -205: ok 5741 # ring membership passed -205: ok 5742 # correct SSSR count -205: ok 5743 # ring membership passed -205: ok 5744 # correct SSSR count -205: ok 5745 # ring membership passed -205: ok 5746 # correct SSSR count -205: ok 5747 # ring membership passed -205: ok 5748 # correct SSSR count -205: ok 5749 # ring membership passed -205: ok 5750 # correct SSSR count -205: ok 5751 # ring membership passed -205: ok 5752 # correct SSSR count -205: ok 5753 # ring membership passed -205: ok 5754 # correct SSSR count -205: ok 5755 # ring membership passed -205: ok 5756 # correct SSSR count -205: ok 5757 # ring membership passed -205: ok 5758 # correct SSSR count -205: ok 5759 # ring membership passed -205: ok 5760 # correct SSSR count -205: ok 5761 # ring membership passed -205: ok 5762 # correct SSSR count -205: ok 5763 # ring membership passed -205: ok 5764 # correct SSSR count -205: ok 5765 # ring membership passed -205: ok 5766 # correct SSSR count -205: ok 5767 # ring membership passed -205: ok 5768 # correct SSSR count -205: ok 5769 # ring membership passed -205: ok 5770 # correct SSSR count -205: ok 5771 # ring membership passed -205: ok 5772 # correct SSSR count -205: ok 5773 # ring membership passed -205: ok 5774 # correct ring bond data -205: ok 5775 # correct ring bond data -205: ok 5776 # correct ring bond data -205: ok 5777 # correct ring bond data -205: ok 5778 # correct ring bond data -205: ok 5779 # correct ring bond data -205: ok 5780 # correct ring bond data -205: ok 5781 # correct ring bond data -205: ok 5782 # correct ring bond data -205: ok 5783 # correct ring bond data -205: ok 5784 # correct ring bond data -205: ok 5785 # correct ring bond data -205: ok 5786 # correct ring bond data -205: ok 5787 # correct ring bond data -205: ok 5788 # SSSR size matches reference -205: ok 5789 # correct SSSR count -205: ok 5790 # ring membership passed -205: ok 5791 # correct SSSR count -205: ok 5792 # ring membership passed -205: ok 5793 # correct SSSR count -205: ok 5794 # ring membership passed -205: ok 5795 # correct SSSR count -205: ok 5796 # ring membership passed -205: ok 5797 # correct SSSR count -205: ok 5798 # ring membership passed -205: ok 5799 # correct SSSR count -205: ok 5800 # ring membership passed -205: ok 5801 # correct SSSR count -205: ok 5802 # ring membership passed -205: ok 5803 # correct SSSR count -205: ok 5804 # ring membership passed -205: ok 5805 # correct SSSR count -205: ok 5806 # ring membership passed -205: ok 5807 # correct SSSR count -205: ok 5808 # ring membership passed -205: ok 5809 # correct SSSR count -205: ok 5810 # ring membership passed -205: ok 5811 # correct SSSR count -205: ok 5812 # ring membership passed -205: ok 5813 # correct SSSR count -205: ok 5814 # ring membership passed -205: ok 5815 # correct SSSR count -205: ok 5816 # ring membership passed -205: ok 5817 # correct ring bond data -205: ok 5818 # correct ring bond data -205: ok 5819 # correct ring bond data -205: ok 5820 # correct ring bond data -205: ok 5821 # correct ring bond data -205: ok 5822 # correct ring bond data -205: ok 5823 # correct ring bond data -205: ok 5824 # correct ring bond data -205: ok 5825 # correct ring bond data -205: ok 5826 # correct ring bond data -205: ok 5827 # correct ring bond data -205: ok 5828 # correct ring bond data -205: ok 5829 # correct ring bond data -205: ok 5830 # correct ring bond data -205: ok 5831 # correct ring bond data -205: ok 5832 # correct ring bond data -205: ok 5833 # correct ring bond data -205: ok 5834 # correct ring bond data -205: ok 5835 # correct ring bond data -205: ok 5836 # correct ring bond data -205: ok 5837 # correct ring bond data -205: ok 5838 # correct ring bond data -205: ok 5839 # correct ring bond data -205: ok 5840 # correct ring bond data -205: ok 5841 # SSSR size matches reference -205: ok 5842 # correct SSSR count -205: ok 5843 # ring membership passed -205: ok 5844 # correct SSSR count -205: ok 5845 # ring membership passed -205: ok 5846 # correct SSSR count -205: ok 5847 # ring membership passed -205: ok 5848 # correct SSSR count -205: ok 5849 # ring membership passed -205: ok 5850 # correct SSSR count -205: ok 5851 # ring membership passed -205: ok 5852 # correct SSSR count -205: ok 5853 # ring membership passed -205: ok 5854 # correct SSSR count -205: ok 5855 # ring membership passed -205: ok 5856 # correct SSSR count -205: ok 5857 # ring membership passed -205: ok 5858 # correct SSSR count -205: ok 5859 # ring membership passed -205: ok 5860 # correct SSSR count -205: ok 5861 # ring membership passed -205: ok 5862 # correct SSSR count -205: ok 5863 # ring membership passed -205: ok 5864 # correct SSSR count -205: ok 5865 # ring membership passed -205: ok 5866 # correct SSSR count -205: ok 5867 # ring membership passed -205: ok 5868 # correct SSSR count -205: ok 5869 # ring membership passed -205: ok 5870 # correct SSSR count -205: ok 5871 # ring membership passed -205: ok 5872 # correct SSSR count -205: ok 5873 # ring membership passed -205: ok 5874 # correct SSSR count -205: ok 5875 # ring membership passed -205: ok 5876 # correct SSSR count -205: ok 5877 # ring membership passed -205: ok 5878 # correct SSSR count -205: ok 5879 # ring membership passed -205: ok 5880 # correct SSSR count -205: ok 5881 # ring membership passed -205: ok 5882 # correct SSSR count -205: ok 5883 # ring membership passed -205: ok 5884 # correct SSSR count -205: ok 5885 # ring membership passed -205: ok 5886 # correct SSSR count -205: ok 5887 # ring membership passed -205: ok 5888 # correct ring bond data -205: ok 5889 # correct ring bond data -205: ok 5890 # correct ring bond data -205: ok 5891 # correct ring bond data -205: ok 5892 # correct ring bond data -205: ok 5893 # correct ring bond data -205: ok 5894 # correct ring bond data -205: ok 5895 # correct ring bond data -205: ok 5896 # correct ring bond data -205: ok 5897 # correct ring bond data -205: ok 5898 # correct ring bond data -205: ok 5899 # correct ring bond data -205: ok 5900 # correct ring bond data -205: ok 5901 # correct ring bond data -205: ok 5902 # correct ring bond data -205: ok 5903 # correct ring bond data -205: ok 5904 # correct ring bond data -205: ok 5905 # correct ring bond data -205: ok 5906 # correct ring bond data -205: ok 5907 # SSSR size matches reference -205: ok 5908 # correct SSSR count -205: ok 5909 # ring membership passed -205: ok 5910 # correct SSSR count -205: ok 5911 # ring membership passed -205: ok 5912 # correct SSSR count -205: ok 5913 # ring membership passed -205: ok 5914 # correct SSSR count -205: ok 5915 # ring membership passed -205: ok 5916 # correct SSSR count -205: ok 5917 # ring membership passed -205: ok 5918 # correct SSSR count -205: ok 5919 # ring membership passed -205: ok 5920 # correct SSSR count -205: ok 5921 # ring membership passed -205: ok 5922 # correct SSSR count -205: ok 5923 # ring membership passed -205: ok 5924 # correct SSSR count -205: ok 5925 # ring membership passed -205: ok 5926 # correct SSSR count -205: ok 5927 # ring membership passed -205: ok 5928 # correct SSSR count -205: ok 5929 # ring membership passed -205: ok 5930 # correct SSSR count -205: ok 5931 # ring membership passed -205: ok 5932 # correct SSSR count -205: ok 5933 # ring membership passed -205: ok 5934 # correct SSSR count -205: ok 5935 # ring membership passed -205: ok 5936 # correct SSSR count -205: ok 5937 # ring membership passed -205: ok 5938 # correct SSSR count -205: ok 5939 # ring membership passed -205: ok 5940 # correct SSSR count -205: ok 5941 # ring membership passed -205: ok 5942 # correct SSSR count -205: ok 5943 # ring membership passed -205: ok 5944 # correct ring bond data -205: ok 5945 # correct ring bond data -205: ok 5946 # correct ring bond data -205: ok 5947 # correct ring bond data -205: ok 5948 # correct ring bond data -205: ok 5949 # correct ring bond data -205: ok 5950 # correct ring bond data -205: ok 5951 # correct ring bond data -205: ok 5952 # correct ring bond data -205: ok 5953 # correct ring bond data -205: ok 5954 # correct ring bond data -205: ok 5955 # correct ring bond data -205: ok 5956 # correct ring bond data -205: ok 5957 # correct ring bond data -205: ok 5958 # correct ring bond data -205: ok 5959 # correct ring bond data -205: ok 5960 # correct ring bond data -205: ok 5961 # correct ring bond data -205: ok 5962 # correct ring bond data -205: ok 5963 # correct ring bond data -205: ok 5964 # SSSR size matches reference -205: ok 5965 # correct SSSR count -205: ok 5966 # ring membership passed -205: ok 5967 # correct SSSR count -205: ok 5968 # ring membership passed -205: ok 5969 # correct SSSR count -205: ok 5970 # ring membership passed -205: ok 5971 # correct SSSR count -205: ok 5972 # ring membership passed -205: ok 5973 # correct SSSR count -205: ok 5974 # ring membership passed -205: ok 5975 # correct SSSR count -205: ok 5976 # ring membership passed -205: ok 5977 # correct SSSR count -205: ok 5978 # ring membership passed -205: ok 5979 # correct SSSR count -205: ok 5980 # ring membership passed -205: ok 5981 # correct SSSR count -205: ok 5982 # ring membership passed -205: ok 5983 # correct SSSR count -205: ok 5984 # ring membership passed -205: ok 5985 # correct SSSR count -205: ok 5986 # ring membership passed -205: ok 5987 # correct SSSR count -205: ok 5988 # ring membership passed -205: ok 5989 # correct SSSR count -205: ok 5990 # ring membership passed -205: ok 5991 # correct SSSR count -205: ok 5992 # ring membership passed -205: ok 5993 # correct SSSR count -205: ok 5994 # ring membership passed -205: ok 5995 # correct SSSR count -205: ok 5996 # ring membership passed -205: ok 5997 # correct SSSR count -205: ok 5998 # ring membership passed -205: ok 5999 # correct SSSR count -205: ok 6000 # ring membership passed -205: ok 6001 # correct ring bond data -205: ok 6002 # correct ring bond data -205: ok 6003 # correct ring bond data -205: ok 6004 # correct ring bond data -205: ok 6005 # correct ring bond data -205: ok 6006 # correct ring bond data -205: ok 6007 # correct ring bond data -205: ok 6008 # correct ring bond data -205: ok 6009 # correct ring bond data -205: ok 6010 # correct ring bond data -205: ok 6011 # correct ring bond data -205: ok 6012 # correct ring bond data -205: ok 6013 # correct ring bond data -205: ok 6014 # correct ring bond data -205: ok 6015 # correct ring bond data -205: ok 6016 # correct ring bond data -205: ok 6017 # correct ring bond data -205: ok 6018 # correct ring bond data -205: ok 6019 # correct ring bond data -205: ok 6020 # correct ring bond data -205: ok 6021 # correct ring bond data -205: ok 6022 # SSSR size matches reference -205: ok 6023 # correct SSSR count -205: ok 6024 # ring membership passed -205: ok 6025 # correct SSSR count -205: ok 6026 # ring membership passed -205: ok 6027 # correct SSSR count -205: ok 6028 # ring membership passed -205: ok 6029 # correct SSSR count -205: ok 6030 # ring membership passed -205: ok 6031 # correct SSSR count -205: ok 6032 # ring membership passed -205: ok 6033 # correct SSSR count -205: ok 6034 # ring membership passed -205: ok 6035 # correct SSSR count -205: ok 6036 # ring membership passed -205: ok 6037 # correct SSSR count -205: ok 6038 # ring membership passed -205: ok 6039 # correct SSSR count -205: ok 6040 # ring membership passed -205: ok 6041 # correct SSSR count -205: ok 6042 # ring membership passed -205: ok 6043 # correct SSSR count -205: ok 6044 # ring membership passed -205: ok 6045 # correct SSSR count -205: ok 6046 # ring membership passed -205: ok 6047 # correct SSSR count -205: ok 6048 # ring membership passed -205: ok 6049 # correct SSSR count -205: ok 6050 # ring membership passed -205: ok 6051 # correct SSSR count -205: ok 6052 # ring membership passed -205: ok 6053 # correct SSSR count -205: ok 6054 # ring membership passed -205: ok 6055 # correct SSSR count -205: ok 6056 # ring membership passed -205: ok 6057 # correct SSSR count -205: ok 6058 # ring membership passed -205: ok 6059 # correct SSSR count -205: ok 6060 # ring membership passed -205: ok 6061 # correct ring bond data -205: ok 6062 # correct ring bond data -205: ok 6063 # correct ring bond data -205: ok 6064 # correct ring bond data -205: ok 6065 # correct ring bond data -205: ok 6066 # correct ring bond data -205: ok 6067 # correct ring bond data -205: ok 6068 # correct ring bond data -205: ok 6069 # correct ring bond data -205: ok 6070 # correct ring bond data -205: ok 6071 # correct ring bond data -205: ok 6072 # correct ring bond data -205: ok 6073 # correct ring bond data -205: ok 6074 # correct ring bond data -205: ok 6075 # SSSR size matches reference -205: ok 6076 # correct SSSR count -205: ok 6077 # ring membership passed -205: ok 6078 # correct SSSR count -205: ok 6079 # ring membership passed -205: ok 6080 # correct SSSR count -205: ok 6081 # ring membership passed -205: ok 6082 # correct SSSR count -205: ok 6083 # ring membership passed -205: ok 6084 # correct SSSR count -205: ok 6085 # ring membership passed -205: ok 6086 # correct SSSR count -205: ok 6087 # ring membership passed -205: ok 6088 # correct SSSR count -205: ok 6089 # ring membership passed -205: ok 6090 # correct SSSR count -205: ok 6091 # ring membership passed -205: ok 6092 # correct SSSR count -205: ok 6093 # ring membership passed -205: ok 6094 # correct SSSR count -205: ok 6095 # ring membership passed -205: ok 6096 # correct SSSR count -205: ok 6097 # ring membership passed -205: ok 6098 # correct SSSR count -205: ok 6099 # ring membership passed -205: ok 6100 # correct SSSR count -205: ok 6101 # ring membership passed -205: ok 6102 # correct SSSR count -205: ok 6103 # ring membership passed -205: ok 6104 # correct ring bond data -205: ok 6105 # correct ring bond data -205: ok 6106 # correct ring bond data -205: ok 6107 # correct ring bond data -205: ok 6108 # correct ring bond data -205: ok 6109 # correct ring bond data -205: ok 6110 # correct ring bond data -205: ok 6111 # correct ring bond data -205: ok 6112 # correct ring bond data -205: ok 6113 # correct ring bond data -205: ok 6114 # correct ring bond data -205: ok 6115 # correct ring bond data -205: ok 6116 # correct ring bond data -205: ok 6117 # correct ring bond data -205: ok 6118 # SSSR size matches reference -205: ok 6119 # correct SSSR count -205: ok 6120 # ring membership passed -205: ok 6121 # correct SSSR count -205: ok 6122 # ring membership passed -205: ok 6123 # correct SSSR count -205: ok 6124 # ring membership passed -205: ok 6125 # correct SSSR count -205: ok 6126 # ring membership passed -205: ok 6127 # correct SSSR count -205: ok 6128 # ring membership passed -205: ok 6129 # correct SSSR count -205: ok 6130 # ring membership passed -205: ok 6131 # correct SSSR count -205: ok 6132 # ring membership passed -205: ok 6133 # correct SSSR count -205: ok 6134 # ring membership passed -205: ok 6135 # correct SSSR count -205: ok 6136 # ring membership passed -205: ok 6137 # correct SSSR count -205: ok 6138 # ring membership passed -205: ok 6139 # correct SSSR count -205: ok 6140 # ring membership passed -205: ok 6141 # correct SSSR count -205: ok 6142 # ring membership passed -205: ok 6143 # correct SSSR count -205: ok 6144 # ring membership passed -205: ok 6145 # correct SSSR count -205: ok 6146 # ring membership passed -205: ok 6147 # correct ring bond data -205: ok 6148 # correct ring bond data -205: ok 6149 # correct ring bond data -205: ok 6150 # correct ring bond data -205: ok 6151 # correct ring bond data -205: ok 6152 # correct ring bond data -205: ok 6153 # correct ring bond data -205: ok 6154 # correct ring bond data -205: ok 6155 # correct ring bond data -205: ok 6156 # correct ring bond data -205: ok 6157 # correct ring bond data -205: ok 6158 # correct ring bond data -205: ok 6159 # correct ring bond data -205: ok 6160 # correct ring bond data -205: ok 6161 # SSSR size matches reference -205: ok 6162 # correct SSSR count -205: ok 6163 # ring membership passed -205: ok 6164 # correct SSSR count -205: ok 6165 # ring membership passed -205: ok 6166 # correct SSSR count -205: ok 6167 # ring membership passed -205: ok 6168 # correct SSSR count -205: ok 6169 # ring membership passed -205: ok 6170 # correct SSSR count -205: ok 6171 # ring membership passed -205: ok 6172 # correct SSSR count -205: ok 6173 # ring membership passed -205: ok 6174 # correct SSSR count -205: ok 6175 # ring membership passed -205: ok 6176 # correct SSSR count -205: ok 6177 # ring membership passed -205: ok 6178 # correct SSSR count -205: ok 6179 # ring membership passed -205: ok 6180 # correct SSSR count -205: ok 6181 # ring membership passed -205: ok 6182 # correct SSSR count -205: ok 6183 # ring membership passed -205: ok 6184 # correct SSSR count -205: ok 6185 # ring membership passed -205: ok 6186 # correct SSSR count -205: ok 6187 # ring membership passed -205: ok 6188 # correct SSSR count -205: ok 6189 # ring membership passed -205: ok 6190 # correct ring bond data -205: ok 6191 # correct ring bond data -205: ok 6192 # correct ring bond data -205: ok 6193 # correct ring bond data -205: ok 6194 # correct ring bond data -205: ok 6195 # correct ring bond data -205: ok 6196 # correct ring bond data -205: ok 6197 # correct ring bond data -205: ok 6198 # correct ring bond data -205: ok 6199 # correct ring bond data -205: ok 6200 # correct ring bond data -205: ok 6201 # correct ring bond data -205: ok 6202 # SSSR size matches reference -205: ok 6203 # correct SSSR count -205: ok 6204 # ring membership passed -205: ok 6205 # correct SSSR count -205: ok 6206 # ring membership passed -205: ok 6207 # correct SSSR count -205: ok 6208 # ring membership passed -205: ok 6209 # correct SSSR count -205: ok 6210 # ring membership passed -205: ok 6211 # correct SSSR count -205: ok 6212 # ring membership passed -205: ok 6213 # correct SSSR count -205: ok 6214 # ring membership passed -205: ok 6215 # correct SSSR count -205: ok 6216 # ring membership passed -205: ok 6217 # correct SSSR count -205: ok 6218 # ring membership passed -205: ok 6219 # correct SSSR count -205: ok 6220 # ring membership passed -205: ok 6221 # correct SSSR count -205: ok 6222 # ring membership passed -205: ok 6223 # correct SSSR count -205: ok 6224 # ring membership passed -205: ok 6225 # correct SSSR count -205: ok 6226 # ring membership passed -205: ok 6227 # correct ring bond data -205: ok 6228 # correct ring bond data -205: ok 6229 # correct ring bond data -205: ok 6230 # correct ring bond data -205: ok 6231 # correct ring bond data -205: ok 6232 # correct ring bond data -205: ok 6233 # correct ring bond data -205: ok 6234 # correct ring bond data -205: ok 6235 # correct ring bond data -205: ok 6236 # correct ring bond data -205: ok 6237 # correct ring bond data -205: ok 6238 # correct ring bond data -205: ok 6239 # correct ring bond data -205: ok 6240 # correct ring bond data -205: ok 6241 # correct ring bond data -205: ok 6242 # correct ring bond data -205: ok 6243 # correct ring bond data -205: ok 6244 # correct ring bond data -205: ok 6245 # SSSR size matches reference -205: ok 6246 # correct SSSR count -205: ok 6247 # ring membership passed -205: ok 6248 # correct SSSR count -205: ok 6249 # ring membership passed -205: ok 6250 # correct SSSR count -205: ok 6251 # ring membership passed -205: ok 6252 # correct SSSR count -205: ok 6253 # ring membership passed -205: ok 6254 # correct SSSR count -205: ok 6255 # ring membership passed -205: ok 6256 # correct SSSR count -205: ok 6257 # ring membership passed -205: ok 6258 # correct SSSR count -205: ok 6259 # ring membership passed -205: ok 6260 # correct SSSR count -205: ok 6261 # ring membership passed -205: ok 6262 # correct SSSR count -205: ok 6263 # ring membership passed -205: ok 6264 # correct SSSR count -205: ok 6265 # ring membership passed -205: ok 6266 # correct SSSR count -205: ok 6267 # ring membership passed -205: ok 6268 # correct SSSR count -205: ok 6269 # ring membership passed -205: ok 6270 # correct SSSR count -205: ok 6271 # ring membership passed -205: ok 6272 # correct SSSR count -205: ok 6273 # ring membership passed -205: ok 6274 # correct SSSR count -205: ok 6275 # ring membership passed -205: ok 6276 # correct SSSR count -205: ok 6277 # ring membership passed -205: ok 6278 # correct SSSR count -205: ok 6279 # ring membership passed -205: ok 6280 # correct ring bond data -205: ok 6281 # correct ring bond data -205: ok 6282 # correct ring bond data -205: ok 6283 # correct ring bond data -205: ok 6284 # correct ring bond data -205: ok 6285 # correct ring bond data -205: ok 6286 # correct ring bond data -205: ok 6287 # correct ring bond data -205: ok 6288 # correct ring bond data -205: ok 6289 # correct ring bond data -205: ok 6290 # correct ring bond data -205: ok 6291 # correct ring bond data -205: ok 6292 # correct ring bond data -205: ok 6293 # correct ring bond data -205: ok 6294 # correct ring bond data -205: ok 6295 # correct ring bond data -205: ok 6296 # correct ring bond data -205: ok 6297 # correct ring bond data -205: ok 6298 # correct ring bond data -205: ok 6299 # correct ring bond data -205: ok 6300 # correct ring bond data -205: ok 6301 # correct ring bond data -205: ok 6302 # correct ring bond data -205: ok 6303 # correct ring bond data -205: ok 6304 # SSSR size matches reference -205: ok 6305 # correct SSSR count -205: ok 6306 # ring membership passed -205: ok 6307 # correct SSSR count -205: ok 6308 # ring membership passed -205: ok 6309 # correct SSSR count -205: ok 6310 # ring membership passed -205: ok 6311 # correct SSSR count -205: ok 6312 # ring membership passed -205: ok 6313 # correct SSSR count -205: ok 6314 # ring membership passed -205: ok 6315 # correct SSSR count -205: ok 6316 # ring membership passed -205: ok 6317 # correct SSSR count -205: ok 6318 # ring membership passed -205: ok 6319 # correct SSSR count -205: ok 6320 # ring membership passed -205: ok 6321 # correct SSSR count -205: ok 6322 # ring membership passed -205: ok 6323 # correct SSSR count -205: ok 6324 # ring membership passed -205: ok 6325 # correct SSSR count -205: ok 6326 # ring membership passed -205: ok 6327 # correct SSSR count -205: ok 6328 # ring membership passed -205: ok 6329 # correct SSSR count -205: ok 6330 # ring membership passed -205: ok 6331 # correct SSSR count -205: ok 6332 # ring membership passed -205: ok 6333 # correct SSSR count -205: ok 6334 # ring membership passed -205: ok 6335 # correct SSSR count -205: ok 6336 # ring membership passed -205: ok 6337 # correct SSSR count -205: ok 6338 # ring membership passed -205: ok 6339 # correct SSSR count -205: ok 6340 # ring membership passed -205: ok 6341 # correct SSSR count -205: ok 6342 # ring membership passed -205: ok 6343 # correct SSSR count -205: ok 6344 # ring membership passed -205: ok 6345 # correct SSSR count -205: ok 6346 # ring membership passed -205: ok 6347 # correct SSSR count -205: ok 6348 # ring membership passed -205: ok 6349 # correct SSSR count -205: ok 6350 # ring membership passed -205: ok 6351 # correct ring bond data -205: ok 6352 # correct ring bond data -205: ok 6353 # correct ring bond data -205: ok 6354 # correct ring bond data -205: ok 6355 # correct ring bond data -205: ok 6356 # correct ring bond data -205: ok 6357 # correct ring bond data -205: ok 6358 # correct ring bond data -205: ok 6359 # correct ring bond data -205: ok 6360 # correct ring bond data -205: ok 6361 # correct ring bond data -205: ok 6362 # correct ring bond data -205: ok 6363 # correct ring bond data -205: ok 6364 # correct ring bond data -205: ok 6365 # correct ring bond data -205: ok 6366 # correct ring bond data -205: ok 6367 # correct ring bond data -205: ok 6368 # correct ring bond data -205: ok 6369 # correct ring bond data -205: ok 6370 # correct ring bond data -205: ok 6371 # correct ring bond data -205: ok 6372 # SSSR size matches reference -205: ok 6373 # correct SSSR count -205: ok 6374 # ring membership passed -205: ok 6375 # correct SSSR count -205: ok 6376 # ring membership passed -205: ok 6377 # correct SSSR count -205: ok 6378 # ring membership passed -205: ok 6379 # correct SSSR count -205: ok 6380 # ring membership passed -205: ok 6381 # correct SSSR count -205: ok 6382 # ring membership passed -205: ok 6383 # correct SSSR count -205: ok 6384 # ring membership passed -205: ok 6385 # correct SSSR count -205: ok 6386 # ring membership passed -205: ok 6387 # correct SSSR count -205: ok 6388 # ring membership passed -205: ok 6389 # correct SSSR count -205: ok 6390 # ring membership passed -205: ok 6391 # correct SSSR count -205: ok 6392 # ring membership passed -205: ok 6393 # correct SSSR count -205: ok 6394 # ring membership passed -205: ok 6395 # correct SSSR count -205: ok 6396 # ring membership passed -205: ok 6397 # correct SSSR count -205: ok 6398 # ring membership passed -205: ok 6399 # correct SSSR count -205: ok 6400 # ring membership passed -205: ok 6401 # correct SSSR count -205: ok 6402 # ring membership passed -205: ok 6403 # correct SSSR count -205: ok 6404 # ring membership passed -205: ok 6405 # correct SSSR count -205: ok 6406 # ring membership passed -205: ok 6407 # correct SSSR count -205: ok 6408 # ring membership passed -205: ok 6409 # correct SSSR count -205: ok 6410 # ring membership passed -205: ok 6411 # correct SSSR count -205: ok 6412 # ring membership passed -205: ok 6413 # correct ring bond data -205: ok 6414 # correct ring bond data -205: ok 6415 # correct ring bond data -205: ok 6416 # correct ring bond data -205: ok 6417 # correct ring bond data -205: ok 6418 # correct ring bond data -205: ok 6419 # correct ring bond data -205: ok 6420 # correct ring bond data -205: ok 6421 # correct ring bond data -205: ok 6422 # correct ring bond data -205: ok 6423 # correct ring bond data -205: ok 6424 # correct ring bond data -205: ok 6425 # correct ring bond data -205: ok 6426 # correct ring bond data -205: ok 6427 # correct ring bond data -205: ok 6428 # correct ring bond data -205: ok 6429 # correct ring bond data -205: ok 6430 # correct ring bond data -205: ok 6431 # correct ring bond data -205: ok 6432 # correct ring bond data -205: ok 6433 # correct ring bond data -205: ok 6434 # correct ring bond data -205: ok 6435 # correct ring bond data -205: ok 6436 # correct ring bond data -205: ok 6437 # correct ring bond data -205: ok 6438 # correct ring bond data -205: ok 6439 # correct ring bond data -205: ok 6440 # SSSR size matches reference -205: ok 6441 # correct SSSR count -205: ok 6442 # ring membership passed -205: ok 6443 # correct SSSR count -205: ok 6444 # ring membership passed -205: ok 6445 # correct SSSR count -205: ok 6446 # ring membership passed -205: ok 6447 # correct SSSR count -205: ok 6448 # ring membership passed -205: ok 6449 # correct SSSR count -205: ok 6450 # ring membership passed -205: ok 6451 # correct SSSR count -205: ok 6452 # ring membership passed -205: ok 6453 # correct SSSR count -205: ok 6454 # ring membership passed -205: ok 6455 # correct SSSR count -205: ok 6456 # ring membership passed -205: ok 6457 # correct SSSR count -205: ok 6458 # ring membership passed -205: ok 6459 # correct SSSR count -205: ok 6460 # ring membership passed -205: ok 6461 # correct SSSR count -205: ok 6462 # ring membership passed -205: ok 6463 # correct SSSR count -205: ok 6464 # ring membership passed -205: ok 6465 # correct SSSR count -205: ok 6466 # ring membership passed -205: ok 6467 # correct SSSR count -205: ok 6468 # ring membership passed -205: ok 6469 # correct SSSR count -205: ok 6470 # ring membership passed -205: ok 6471 # correct SSSR count -205: ok 6472 # ring membership passed -205: ok 6473 # correct SSSR count -205: ok 6474 # ring membership passed -205: ok 6475 # correct SSSR count -205: ok 6476 # ring membership passed -205: ok 6477 # correct SSSR count -205: ok 6478 # ring membership passed -205: ok 6479 # correct SSSR count -205: ok 6480 # ring membership passed -205: ok 6481 # correct SSSR count -205: ok 6482 # ring membership passed -205: ok 6483 # correct SSSR count -205: ok 6484 # ring membership passed -205: ok 6485 # correct SSSR count -205: ok 6486 # ring membership passed -205: ok 6487 # correct SSSR count -205: ok 6488 # ring membership passed -205: ok 6489 # correct SSSR count -205: ok 6490 # ring membership passed -205: ok 6491 # correct ring bond data -205: ok 6492 # correct ring bond data -205: ok 6493 # correct ring bond data -205: ok 6494 # correct ring bond data -205: ok 6495 # correct ring bond data -205: ok 6496 # correct ring bond data -205: ok 6497 # correct ring bond data -205: ok 6498 # correct ring bond data -205: ok 6499 # correct ring bond data -205: ok 6500 # correct ring bond data -205: ok 6501 # correct ring bond data -205: ok 6502 # correct ring bond data -205: ok 6503 # correct ring bond data -205: ok 6504 # correct ring bond data -205: ok 6505 # correct ring bond data -205: ok 6506 # SSSR size matches reference -205: ok 6507 # correct SSSR count -205: ok 6508 # ring membership passed -205: ok 6509 # correct SSSR count -205: ok 6510 # ring membership passed -205: ok 6511 # correct SSSR count -205: ok 6512 # ring membership passed -205: ok 6513 # correct SSSR count -205: ok 6514 # ring membership passed -205: ok 6515 # correct SSSR count -205: ok 6516 # ring membership passed -205: ok 6517 # correct SSSR count -205: ok 6518 # ring membership passed -205: ok 6519 # correct SSSR count -205: ok 6520 # ring membership passed -205: ok 6521 # correct SSSR count -205: ok 6522 # ring membership passed -205: ok 6523 # correct SSSR count -205: ok 6524 # ring membership passed -205: ok 6525 # correct SSSR count -205: ok 6526 # ring membership passed -205: ok 6527 # correct SSSR count -205: ok 6528 # ring membership passed -205: ok 6529 # correct SSSR count -205: ok 6530 # ring membership passed -205: ok 6531 # correct SSSR count -205: ok 6532 # ring membership passed -205: ok 6533 # correct SSSR count -205: ok 6534 # ring membership passed -205: ok 6535 # correct SSSR count -205: ok 6536 # ring membership passed -205: ok 6537 # correct ring bond data -205: ok 6538 # correct ring bond data -205: ok 6539 # correct ring bond data -205: ok 6540 # correct ring bond data -205: ok 6541 # correct ring bond data -205: ok 6542 # correct ring bond data -205: ok 6543 # correct ring bond data -205: ok 6544 # correct ring bond data -205: ok 6545 # correct ring bond data -205: ok 6546 # correct ring bond data -205: ok 6547 # correct ring bond data -205: ok 6548 # correct ring bond data -205: ok 6549 # correct ring bond data -205: ok 6550 # correct ring bond data -205: ok 6551 # correct ring bond data -205: ok 6552 # correct ring bond data -205: ok 6553 # correct ring bond data -205: ok 6554 # correct ring bond data -205: ok 6555 # correct ring bond data -205: ok 6556 # correct ring bond data -205: ok 6557 # SSSR size matches reference -205: ok 6558 # correct SSSR count -205: ok 6559 # ring membership passed -205: ok 6560 # correct SSSR count -205: ok 6561 # ring membership passed -205: ok 6562 # correct SSSR count -205: ok 6563 # ring membership passed -205: ok 6564 # correct SSSR count -205: ok 6565 # ring membership passed -205: ok 6566 # correct SSSR count -205: ok 6567 # ring membership passed -205: ok 6568 # correct SSSR count -205: ok 6569 # ring membership passed -205: ok 6570 # correct SSSR count -205: ok 6571 # ring membership passed -205: ok 6572 # correct SSSR count -205: ok 6573 # ring membership passed -205: ok 6574 # correct SSSR count -205: ok 6575 # ring membership passed -205: ok 6576 # correct SSSR count -205: ok 6577 # ring membership passed -205: ok 6578 # correct SSSR count -205: ok 6579 # ring membership passed -205: ok 6580 # correct SSSR count -205: ok 6581 # ring membership passed -205: ok 6582 # correct SSSR count -205: ok 6583 # ring membership passed -205: ok 6584 # correct SSSR count -205: ok 6585 # ring membership passed -205: ok 6586 # correct SSSR count -205: ok 6587 # ring membership passed -205: ok 6588 # correct SSSR count -205: ok 6589 # ring membership passed -205: ok 6590 # correct SSSR count -205: ok 6591 # ring membership passed -205: ok 6592 # correct SSSR count -205: ok 6593 # ring membership passed -205: ok 6594 # correct SSSR count -205: ok 6595 # ring membership passed -205: ok 6596 # correct ring bond data -205: ok 6597 # correct ring bond data -205: ok 6598 # correct ring bond data -205: ok 6599 # correct ring bond data -205: ok 6600 # correct ring bond data -205: ok 6601 # correct ring bond data -205: ok 6602 # correct ring bond data -205: ok 6603 # correct ring bond data -205: ok 6604 # correct ring bond data -205: ok 6605 # correct ring bond data -205: ok 6606 # correct ring bond data -205: ok 6607 # correct ring bond data -205: ok 6608 # correct ring bond data -205: ok 6609 # correct ring bond data -205: ok 6610 # SSSR size matches reference -205: ok 6611 # correct SSSR count -205: ok 6612 # ring membership passed -205: ok 6613 # correct SSSR count -205: ok 6614 # ring membership passed -205: ok 6615 # correct SSSR count -205: ok 6616 # ring membership passed -205: ok 6617 # correct SSSR count -205: ok 6618 # ring membership passed -205: ok 6619 # correct SSSR count -205: ok 6620 # ring membership passed -205: ok 6621 # correct SSSR count -205: ok 6622 # ring membership passed -205: ok 6623 # correct SSSR count -205: ok 6624 # ring membership passed -205: ok 6625 # correct SSSR count -205: ok 6626 # ring membership passed -205: ok 6627 # correct SSSR count -205: ok 6628 # ring membership passed -205: ok 6629 # correct SSSR count -205: ok 6630 # ring membership passed -205: ok 6631 # correct SSSR count -205: ok 6632 # ring membership passed -205: ok 6633 # correct SSSR count -205: ok 6634 # ring membership passed -205: ok 6635 # correct SSSR count -205: ok 6636 # ring membership passed -205: ok 6637 # correct SSSR count -205: ok 6638 # ring membership passed -205: ok 6639 # correct ring bond data -205: ok 6640 # correct ring bond data -205: ok 6641 # correct ring bond data -205: ok 6642 # correct ring bond data -205: ok 6643 # correct ring bond data -205: ok 6644 # correct ring bond data -205: ok 6645 # correct ring bond data -205: ok 6646 # correct ring bond data -205: ok 6647 # correct ring bond data -205: ok 6648 # correct ring bond data -205: ok 6649 # correct ring bond data -205: ok 6650 # correct ring bond data -205: ok 6651 # correct ring bond data -205: ok 6652 # correct ring bond data -205: ok 6653 # SSSR size matches reference -205: ok 6654 # correct SSSR count -205: ok 6655 # ring membership passed -205: ok 6656 # correct SSSR count -205: ok 6657 # ring membership passed -205: ok 6658 # correct SSSR count -205: ok 6659 # ring membership passed -205: ok 6660 # correct SSSR count -205: ok 6661 # ring membership passed -205: ok 6662 # correct SSSR count -205: ok 6663 # ring membership passed -205: ok 6664 # correct SSSR count -205: ok 6665 # ring membership passed -205: ok 6666 # correct SSSR count -205: ok 6667 # ring membership passed -205: ok 6668 # correct SSSR count -205: ok 6669 # ring membership passed -205: ok 6670 # correct SSSR count -205: ok 6671 # ring membership passed -205: ok 6672 # correct SSSR count -205: ok 6673 # ring membership passed -205: ok 6674 # correct SSSR count -205: ok 6675 # ring membership passed -205: ok 6676 # correct SSSR count -205: ok 6677 # ring membership passed -205: ok 6678 # correct SSSR count -205: ok 6679 # ring membership passed -205: ok 6680 # correct SSSR count -205: ok 6681 # ring membership passed -205: ok 6682 # correct ring bond data -205: ok 6683 # correct ring bond data -205: ok 6684 # correct ring bond data -205: ok 6685 # correct ring bond data -205: ok 6686 # correct ring bond data -205: ok 6687 # correct ring bond data -205: ok 6688 # correct ring bond data -205: ok 6689 # correct ring bond data -205: ok 6690 # correct ring bond data -205: ok 6691 # correct ring bond data -205: ok 6692 # correct ring bond data -205: ok 6693 # correct ring bond data -205: ok 6694 # correct ring bond data -205: ok 6695 # correct ring bond data -205: ok 6696 # correct ring bond data -205: ok 6697 # correct ring bond data -205: ok 6698 # correct ring bond data -205: ok 6699 # SSSR size matches reference -205: ok 6700 # correct SSSR count -205: ok 6701 # ring membership passed -205: ok 6702 # correct SSSR count -205: ok 6703 # ring membership passed -205: ok 6704 # correct SSSR count -205: ok 6705 # ring membership passed -205: ok 6706 # correct SSSR count -205: ok 6707 # ring membership passed -205: ok 6708 # correct SSSR count -205: ok 6709 # ring membership passed -205: ok 6710 # correct SSSR count -205: ok 6711 # ring membership passed -205: ok 6712 # correct SSSR count -205: ok 6713 # ring membership passed -205: ok 6714 # correct SSSR count -205: ok 6715 # ring membership passed -205: ok 6716 # correct SSSR count -205: ok 6717 # ring membership passed -205: ok 6718 # correct SSSR count -205: ok 6719 # ring membership passed -205: ok 6720 # correct SSSR count -205: ok 6721 # ring membership passed -205: ok 6722 # correct SSSR count -205: ok 6723 # ring membership passed -205: ok 6724 # correct SSSR count -205: ok 6725 # ring membership passed -205: ok 6726 # correct SSSR count -205: ok 6727 # ring membership passed -205: ok 6728 # correct SSSR count -205: ok 6729 # ring membership passed -205: ok 6730 # correct SSSR count -205: ok 6731 # ring membership passed -205: ok 6732 # correct SSSR count -205: ok 6733 # ring membership passed -205: ok 6734 # correct ring bond data -205: ok 6735 # correct ring bond data -205: ok 6736 # correct ring bond data -205: ok 6737 # correct ring bond data -205: ok 6738 # correct ring bond data -205: ok 6739 # correct ring bond data -205: ok 6740 # correct ring bond data -205: ok 6741 # correct ring bond data -205: ok 6742 # correct ring bond data -205: ok 6743 # correct ring bond data -205: ok 6744 # correct ring bond data -205: ok 6745 # correct ring bond data -205: ok 6746 # correct ring bond data -205: ok 6747 # correct ring bond data -205: ok 6748 # correct ring bond data -205: ok 6749 # correct ring bond data -205: ok 6750 # correct ring bond data -205: ok 6751 # correct ring bond data -205: ok 6752 # correct ring bond data -205: ok 6753 # correct ring bond data -205: ok 6754 # correct ring bond data -205: ok 6755 # correct ring bond data -205: ok 6756 # correct ring bond data -205: ok 6757 # correct ring bond data -205: ok 6758 # correct ring bond data -205: ok 6759 # correct ring bond data -205: ok 6760 # correct ring bond data -205: ok 6761 # correct ring bond data -205: ok 6762 # SSSR size matches reference -205: ok 6763 # correct SSSR count -205: ok 6764 # ring membership passed -205: ok 6765 # correct SSSR count -205: ok 6766 # ring membership passed -205: ok 6767 # correct SSSR count -205: ok 6768 # ring membership passed -205: ok 6769 # correct SSSR count -205: ok 6770 # ring membership passed -205: ok 6771 # correct SSSR count -205: ok 6772 # ring membership passed -205: ok 6773 # correct SSSR count -205: ok 6774 # ring membership passed -205: ok 6775 # correct SSSR count -205: ok 6776 # ring membership passed -205: ok 6777 # correct SSSR count -205: ok 6778 # ring membership passed -205: ok 6779 # correct SSSR count -205: ok 6780 # ring membership passed -205: ok 6781 # correct SSSR count -205: ok 6782 # ring membership passed -205: ok 6783 # correct SSSR count -205: ok 6784 # ring membership passed -205: ok 6785 # correct SSSR count -205: ok 6786 # ring membership passed -205: ok 6787 # correct SSSR count -205: ok 6788 # ring membership passed -205: ok 6789 # correct SSSR count -205: ok 6790 # ring membership passed -205: ok 6791 # correct SSSR count -205: ok 6792 # ring membership passed -205: ok 6793 # correct SSSR count -205: ok 6794 # ring membership passed -205: ok 6795 # correct SSSR count -205: ok 6796 # ring membership passed -205: ok 6797 # correct SSSR count -205: ok 6798 # ring membership passed -205: ok 6799 # correct SSSR count -205: ok 6800 # ring membership passed -205: ok 6801 # correct SSSR count -205: ok 6802 # ring membership passed -205: ok 6803 # correct SSSR count -205: ok 6804 # ring membership passed -205: ok 6805 # correct SSSR count -205: ok 6806 # ring membership passed -205: ok 6807 # correct SSSR count -205: ok 6808 # ring membership passed -205: ok 6809 # correct SSSR count -205: ok 6810 # ring membership passed -205: ok 6811 # correct SSSR count -205: ok 6812 # ring membership passed -205: ok 6813 # correct SSSR count -205: ok 6814 # ring membership passed -205: ok 6815 # correct ring bond data -205: ok 6816 # correct ring bond data -205: ok 6817 # correct ring bond data -205: ok 6818 # correct ring bond data -205: ok 6819 # correct ring bond data -205: ok 6820 # correct ring bond data -205: ok 6821 # correct ring bond data -205: ok 6822 # correct ring bond data -205: ok 6823 # correct ring bond data -205: ok 6824 # correct ring bond data -205: ok 6825 # correct ring bond data -205: ok 6826 # correct ring bond data -205: ok 6827 # correct ring bond data -205: ok 6828 # correct ring bond data -205: ok 6829 # correct ring bond data -205: ok 6830 # correct ring bond data -205: ok 6831 # correct ring bond data -205: ok 6832 # correct ring bond data -205: ok 6833 # correct ring bond data -205: ok 6834 # correct ring bond data -205: ok 6835 # correct ring bond data -205: ok 6836 # correct ring bond data -205: ok 6837 # correct ring bond data -205: ok 6838 # correct ring bond data -205: ok 6839 # correct ring bond data -205: ok 6840 # correct ring bond data -205: ok 6841 # SSSR size matches reference -205: ok 6842 # correct SSSR count -205: ok 6843 # ring membership passed -205: ok 6844 # correct SSSR count -205: ok 6845 # ring membership passed -205: ok 6846 # correct SSSR count -205: ok 6847 # ring membership passed -205: ok 6848 # correct SSSR count -205: ok 6849 # ring membership passed -205: ok 6850 # correct SSSR count -205: ok 6851 # ring membership passed -205: ok 6852 # correct SSSR count -205: ok 6853 # ring membership passed -205: ok 6854 # correct SSSR count -205: ok 6855 # ring membership passed -205: ok 6856 # correct SSSR count -205: ok 6857 # ring membership passed -205: ok 6858 # correct SSSR count -205: ok 6859 # ring membership passed -205: ok 6860 # correct SSSR count -205: ok 6861 # ring membership passed -205: ok 6862 # correct SSSR count -205: ok 6863 # ring membership passed -205: ok 6864 # correct SSSR count -205: ok 6865 # ring membership passed -205: ok 6866 # correct SSSR count -205: ok 6867 # ring membership passed -205: ok 6868 # correct SSSR count -205: ok 6869 # ring membership passed -205: ok 6870 # correct SSSR count -205: ok 6871 # ring membership passed -205: ok 6872 # correct SSSR count -205: ok 6873 # ring membership passed -205: ok 6874 # correct SSSR count -205: ok 6875 # ring membership passed -205: ok 6876 # correct SSSR count -205: ok 6877 # ring membership passed -205: ok 6878 # correct SSSR count -205: ok 6879 # ring membership passed -205: ok 6880 # correct SSSR count -205: ok 6881 # ring membership passed -205: ok 6882 # correct SSSR count -205: ok 6883 # ring membership passed -205: ok 6884 # correct SSSR count -205: ok 6885 # ring membership passed -205: ok 6886 # correct SSSR count -205: ok 6887 # ring membership passed -205: ok 6888 # correct SSSR count -205: ok 6889 # ring membership passed -205: ok 6890 # correct ring bond data -205: ok 6891 # correct ring bond data -205: ok 6892 # correct ring bond data -205: ok 6893 # correct ring bond data -205: ok 6894 # correct ring bond data -205: ok 6895 # correct ring bond data -205: ok 6896 # correct ring bond data -205: ok 6897 # correct ring bond data -205: ok 6898 # correct ring bond data -205: ok 6899 # correct ring bond data -205: ok 6900 # correct ring bond data -205: ok 6901 # correct ring bond data -205: ok 6902 # correct ring bond data -205: ok 6903 # correct ring bond data -205: ok 6904 # SSSR size matches reference -205: ok 6905 # correct SSSR count -205: ok 6906 # ring membership passed -205: ok 6907 # correct SSSR count -205: ok 6908 # ring membership passed -205: ok 6909 # correct SSSR count -205: ok 6910 # ring membership passed -205: ok 6911 # correct SSSR count -205: ok 6912 # ring membership passed -205: ok 6913 # correct SSSR count -205: ok 6914 # ring membership passed -205: ok 6915 # correct SSSR count -205: ok 6916 # ring membership passed -205: ok 6917 # correct SSSR count -205: ok 6918 # ring membership passed -205: ok 6919 # correct SSSR count -205: ok 6920 # ring membership passed -205: ok 6921 # correct SSSR count -205: ok 6922 # ring membership passed -205: ok 6923 # correct SSSR count -205: ok 6924 # ring membership passed -205: ok 6925 # correct SSSR count -205: ok 6926 # ring membership passed -205: ok 6927 # correct SSSR count -205: ok 6928 # ring membership passed -205: ok 6929 # correct SSSR count -205: ok 6930 # ring membership passed -205: ok 6931 # correct SSSR count -205: ok 6932 # ring membership passed -205: ok 6933 # correct ring bond data -205: ok 6934 # correct ring bond data -205: ok 6935 # correct ring bond data -205: ok 6936 # correct ring bond data -205: ok 6937 # correct ring bond data -205: ok 6938 # correct ring bond data -205: ok 6939 # correct ring bond data -205: ok 6940 # correct ring bond data -205: ok 6941 # correct ring bond data -205: ok 6942 # correct ring bond data -205: ok 6943 # correct ring bond data -205: ok 6944 # correct ring bond data -205: ok 6945 # correct ring bond data -205: ok 6946 # correct ring bond data -205: ok 6947 # correct ring bond data -205: ok 6948 # correct ring bond data -205: ok 6949 # correct ring bond data -205: ok 6950 # correct ring bond data -205: ok 6951 # SSSR size matches reference -205: ok 6952 # correct SSSR count -205: ok 6953 # ring membership passed -205: ok 6954 # correct SSSR count -205: ok 6955 # ring membership passed -205: ok 6956 # correct SSSR count -205: ok 6957 # ring membership passed -205: ok 6958 # correct SSSR count -205: ok 6959 # ring membership passed -205: ok 6960 # correct SSSR count -205: ok 6961 # ring membership passed -205: ok 6962 # correct SSSR count -205: ok 6963 # ring membership passed -205: ok 6964 # correct SSSR count -205: ok 6965 # ring membership passed -205: ok 6966 # correct SSSR count -205: ok 6967 # ring membership passed -205: ok 6968 # correct SSSR count -205: ok 6969 # ring membership passed -205: ok 6970 # correct SSSR count -205: ok 6971 # ring membership passed -205: ok 6972 # correct SSSR count -205: ok 6973 # ring membership passed -205: ok 6974 # correct SSSR count -205: ok 6975 # ring membership passed -205: ok 6976 # correct SSSR count -205: ok 6977 # ring membership passed -205: ok 6978 # correct SSSR count -205: ok 6979 # ring membership passed -205: ok 6980 # correct SSSR count -205: ok 6981 # ring membership passed -205: ok 6982 # correct SSSR count -205: ok 6983 # ring membership passed -205: ok 6984 # correct SSSR count -205: ok 6985 # ring membership passed -205: ok 6986 # correct SSSR count -205: ok 6987 # ring membership passed -205: ok 6988 # correct ring bond data -205: ok 6989 # correct ring bond data -205: ok 6990 # correct ring bond data -205: ok 6991 # correct ring bond data -205: ok 6992 # correct ring bond data -205: ok 6993 # correct ring bond data -205: ok 6994 # correct ring bond data -205: ok 6995 # correct ring bond data -205: ok 6996 # correct ring bond data -205: ok 6997 # correct ring bond data -205: ok 6998 # correct ring bond data -205: ok 6999 # correct ring bond data -205: ok 7000 # correct ring bond data -205: ok 7001 # correct ring bond data -205: ok 7002 # correct ring bond data -205: ok 7003 # correct ring bond data -205: ok 7004 # correct ring bond data -205: ok 7005 # correct ring bond data -205: ok 7006 # correct ring bond data -205: ok 7007 # correct ring bond data -205: ok 7008 # correct ring bond data -205: ok 7009 # SSSR size matches reference -205: ok 7010 # correct SSSR count -205: ok 7011 # ring membership passed -205: ok 7012 # correct SSSR count -205: ok 7013 # ring membership passed -205: ok 7014 # correct SSSR count -205: ok 7015 # ring membership passed -205: ok 7016 # correct SSSR count -205: ok 7017 # ring membership passed -205: ok 7018 # correct SSSR count -205: ok 7019 # ring membership passed -205: ok 7020 # correct SSSR count -205: ok 7021 # ring membership passed -205: ok 7022 # correct SSSR count -205: ok 7023 # ring membership passed -205: ok 7024 # correct SSSR count -205: ok 7025 # ring membership passed -205: ok 7026 # correct SSSR count -205: ok 7027 # ring membership passed -205: ok 7028 # correct SSSR count -205: ok 7029 # ring membership passed -205: ok 7030 # correct SSSR count -205: ok 7031 # ring membership passed -205: ok 7032 # correct SSSR count -205: ok 7033 # ring membership passed -205: ok 7034 # correct SSSR count -205: ok 7035 # ring membership passed -205: ok 7036 # correct SSSR count -205: ok 7037 # ring membership passed -205: ok 7038 # correct SSSR count -205: ok 7039 # ring membership passed -205: ok 7040 # correct SSSR count -205: ok 7041 # ring membership passed -205: ok 7042 # correct SSSR count -205: ok 7043 # ring membership passed -205: ok 7044 # correct SSSR count -205: ok 7045 # ring membership passed -205: ok 7046 # correct SSSR count -205: ok 7047 # ring membership passed -205: ok 7048 # correct SSSR count -205: ok 7049 # ring membership passed -205: ok 7050 # correct ring bond data -205: ok 7051 # correct ring bond data -205: ok 7052 # correct ring bond data -205: ok 7053 # correct ring bond data -205: ok 7054 # correct ring bond data -205: ok 7055 # correct ring bond data -205: ok 7056 # correct ring bond data -205: ok 7057 # correct ring bond data -205: ok 7058 # correct ring bond data -205: ok 7059 # correct ring bond data -205: ok 7060 # correct ring bond data -205: ok 7061 # correct ring bond data -205: ok 7062 # correct ring bond data -205: ok 7063 # correct ring bond data -205: ok 7064 # correct ring bond data -205: ok 7065 # correct ring bond data -205: ok 7066 # correct ring bond data -205: ok 7067 # correct ring bond data -205: ok 7068 # correct ring bond data -205: ok 7069 # correct ring bond data -205: ok 7070 # correct ring bond data -205: ok 7071 # correct ring bond data -205: ok 7072 # correct ring bond data -205: ok 7073 # SSSR size matches reference -205: ok 7074 # correct SSSR count -205: ok 7075 # ring membership passed -205: ok 7076 # correct SSSR count -205: ok 7077 # ring membership passed -205: ok 7078 # correct SSSR count -205: ok 7079 # ring membership passed -205: ok 7080 # correct SSSR count -205: ok 7081 # ring membership passed -205: ok 7082 # correct SSSR count -205: ok 7083 # ring membership passed -205: ok 7084 # correct SSSR count -205: ok 7085 # ring membership passed -205: ok 7086 # correct SSSR count -205: ok 7087 # ring membership passed -205: ok 7088 # correct SSSR count -205: ok 7089 # ring membership passed -205: ok 7090 # correct SSSR count -205: ok 7091 # ring membership passed -205: ok 7092 # correct SSSR count -205: ok 7093 # ring membership passed -205: ok 7094 # correct SSSR count -205: ok 7095 # ring membership passed -205: ok 7096 # correct SSSR count -205: ok 7097 # ring membership passed -205: ok 7098 # correct SSSR count -205: ok 7099 # ring membership passed -205: ok 7100 # correct SSSR count -205: ok 7101 # ring membership passed -205: ok 7102 # correct SSSR count -205: ok 7103 # ring membership passed -205: ok 7104 # correct SSSR count -205: ok 7105 # ring membership passed -205: ok 7106 # correct SSSR count -205: ok 7107 # ring membership passed -205: ok 7108 # correct SSSR count -205: ok 7109 # ring membership passed -205: ok 7110 # correct SSSR count -205: ok 7111 # ring membership passed -205: ok 7112 # correct SSSR count -205: ok 7113 # ring membership passed -205: ok 7114 # correct ring bond data -205: ok 7115 # correct ring bond data -205: ok 7116 # correct ring bond data -205: ok 7117 # correct ring bond data -205: ok 7118 # correct ring bond data -205: ok 7119 # correct ring bond data -205: ok 7120 # correct ring bond data -205: ok 7121 # correct ring bond data -205: ok 7122 # correct ring bond data -205: ok 7123 # correct ring bond data -205: ok 7124 # correct ring bond data -205: ok 7125 # SSSR size matches reference -205: ok 7126 # correct SSSR count -205: ok 7127 # ring membership passed -205: ok 7128 # correct SSSR count -205: ok 7129 # ring membership passed -205: ok 7130 # correct SSSR count -205: ok 7131 # ring membership passed -205: ok 7132 # correct SSSR count -205: ok 7133 # ring membership passed -205: ok 7134 # correct SSSR count -205: ok 7135 # ring membership passed -205: ok 7136 # correct SSSR count -205: ok 7137 # ring membership passed -205: ok 7138 # correct SSSR count -205: ok 7139 # ring membership passed -205: ok 7140 # correct SSSR count -205: ok 7141 # ring membership passed -205: ok 7142 # correct SSSR count -205: ok 7143 # ring membership passed -205: ok 7144 # correct SSSR count -205: ok 7145 # ring membership passed -205: ok 7146 # correct SSSR count -205: ok 7147 # ring membership passed -205: ok 7148 # correct SSSR count -205: ok 7149 # ring membership passed -205: ok 7150 # correct ring bond data -205: ok 7151 # correct ring bond data -205: ok 7152 # correct ring bond data -205: ok 7153 # correct ring bond data -205: ok 7154 # correct ring bond data -205: ok 7155 # correct ring bond data -205: ok 7156 # correct ring bond data -205: ok 7157 # correct ring bond data -205: ok 7158 # correct ring bond data -205: ok 7159 # correct ring bond data -205: ok 7160 # correct ring bond data -205: ok 7161 # correct ring bond data -205: ok 7162 # correct ring bond data -205: ok 7163 # correct ring bond data -205: ok 7164 # correct ring bond data -205: ok 7165 # correct ring bond data -205: ok 7166 # correct ring bond data -205: ok 7167 # correct ring bond data -205: ok 7168 # correct ring bond data -205: ok 7169 # correct ring bond data -205: ok 7170 # correct ring bond data -205: ok 7171 # correct ring bond data -205: ok 7172 # correct ring bond data -205: ok 7173 # correct ring bond data -205: ok 7174 # correct ring bond data -205: ok 7175 # correct ring bond data -205: ok 7176 # correct ring bond data -205: ok 7177 # correct ring bond data -205: ok 7178 # correct ring bond data -205: ok 7179 # correct ring bond data -205: ok 7180 # SSSR size matches reference -205: ok 7181 # correct SSSR count -205: ok 7182 # ring membership passed -205: ok 7183 # correct SSSR count -205: ok 7184 # ring membership passed -205: ok 7185 # correct SSSR count -205: ok 7186 # ring membership passed -205: ok 7187 # correct SSSR count -205: ok 7188 # ring membership passed -205: ok 7189 # correct SSSR count -205: ok 7190 # ring membership passed -205: ok 7191 # correct SSSR count -205: ok 7192 # ring membership passed -205: ok 7193 # correct SSSR count -205: ok 7194 # ring membership passed -205: ok 7195 # correct SSSR count -205: ok 7196 # ring membership passed -205: ok 7197 # correct SSSR count -205: ok 7198 # ring membership passed -205: ok 7199 # correct SSSR count -205: ok 7200 # ring membership passed -205: ok 7201 # correct SSSR count -205: ok 7202 # ring membership passed -205: ok 7203 # correct SSSR count -205: ok 7204 # ring membership passed -205: ok 7205 # correct SSSR count -205: ok 7206 # ring membership passed -205: ok 7207 # correct SSSR count -205: ok 7208 # ring membership passed -205: ok 7209 # correct SSSR count -205: ok 7210 # ring membership passed -205: ok 7211 # correct SSSR count -205: ok 7212 # ring membership passed -205: ok 7213 # correct SSSR count -205: ok 7214 # ring membership passed -205: ok 7215 # correct SSSR count -205: ok 7216 # ring membership passed -205: ok 7217 # correct SSSR count -205: ok 7218 # ring membership passed -205: ok 7219 # correct SSSR count -205: ok 7220 # ring membership passed -205: ok 7221 # correct SSSR count -205: ok 7222 # ring membership passed -205: ok 7223 # correct SSSR count -205: ok 7224 # ring membership passed -205: ok 7225 # correct SSSR count -205: ok 7226 # ring membership passed -205: ok 7227 # correct SSSR count -205: ok 7228 # ring membership passed -205: ok 7229 # correct SSSR count -205: ok 7230 # ring membership passed -205: ok 7231 # correct SSSR count -205: ok 7232 # ring membership passed -205: ok 7233 # correct ring bond data -205: ok 7234 # correct ring bond data -205: ok 7235 # correct ring bond data -205: ok 7236 # correct ring bond data -205: ok 7237 # correct ring bond data -205: ok 7238 # correct ring bond data -205: ok 7239 # correct ring bond data -205: ok 7240 # correct ring bond data -205: ok 7241 # correct ring bond data -205: ok 7242 # correct ring bond data -205: ok 7243 # correct ring bond data -205: ok 7244 # correct ring bond data -205: ok 7245 # SSSR size matches reference -205: ok 7246 # correct SSSR count -205: ok 7247 # ring membership passed -205: ok 7248 # correct SSSR count -205: ok 7249 # ring membership passed -205: ok 7250 # correct SSSR count -205: ok 7251 # ring membership passed -205: ok 7252 # correct SSSR count -205: ok 7253 # ring membership passed -205: ok 7254 # correct SSSR count -205: ok 7255 # ring membership passed -205: ok 7256 # correct SSSR count -205: ok 7257 # ring membership passed -205: ok 7258 # correct SSSR count -205: ok 7259 # ring membership passed -205: ok 7260 # correct SSSR count -205: ok 7261 # ring membership passed -205: ok 7262 # correct SSSR count -205: ok 7263 # ring membership passed -205: ok 7264 # correct SSSR count -205: ok 7265 # ring membership passed -205: ok 7266 # correct SSSR count -205: ok 7267 # ring membership passed -205: ok 7268 # correct ring bond data -205: ok 7269 # correct ring bond data -205: ok 7270 # correct ring bond data -205: ok 7271 # correct ring bond data -205: ok 7272 # correct ring bond data -205: ok 7273 # correct ring bond data -205: ok 7274 # correct ring bond data -205: ok 7275 # correct ring bond data -205: ok 7276 # correct ring bond data -205: ok 7277 # correct ring bond data -205: ok 7278 # correct ring bond data -205: ok 7279 # correct ring bond data -205: ok 7280 # correct ring bond data -205: ok 7281 # correct ring bond data -205: ok 7282 # correct ring bond data -205: ok 7283 # correct ring bond data -205: ok 7284 # correct ring bond data -205: ok 7285 # correct ring bond data -205: ok 7286 # correct ring bond data -205: ok 7287 # correct ring bond data -205: ok 7288 # correct ring bond data -205: ok 7289 # correct ring bond data -205: ok 7290 # correct ring bond data -205: ok 7291 # SSSR size matches reference -205: ok 7292 # correct SSSR count -205: ok 7293 # ring membership passed -205: ok 7294 # correct SSSR count -205: ok 7295 # ring membership passed -205: ok 7296 # correct SSSR count -205: ok 7297 # ring membership passed -205: ok 7298 # correct SSSR count -205: ok 7299 # ring membership passed -205: ok 7300 # correct SSSR count -205: ok 7301 # ring membership passed -205: ok 7302 # correct SSSR count -205: ok 7303 # ring membership passed -205: ok 7304 # correct SSSR count -205: ok 7305 # ring membership passed -205: ok 7306 # correct SSSR count -205: ok 7307 # ring membership passed -205: ok 7308 # correct SSSR count -205: ok 7309 # ring membership passed -205: ok 7310 # correct SSSR count -205: ok 7311 # ring membership passed -205: ok 7312 # correct SSSR count -205: ok 7313 # ring membership passed -205: ok 7314 # correct SSSR count -205: ok 7315 # ring membership passed -205: ok 7316 # correct SSSR count -205: ok 7317 # ring membership passed -205: ok 7318 # correct SSSR count -205: ok 7319 # ring membership passed -205: ok 7320 # correct SSSR count -205: ok 7321 # ring membership passed -205: ok 7322 # correct SSSR count -205: ok 7323 # ring membership passed -205: ok 7324 # correct SSSR count -205: ok 7325 # ring membership passed -205: ok 7326 # correct SSSR count -205: ok 7327 # ring membership passed -205: ok 7328 # correct SSSR count -205: ok 7329 # ring membership passed -205: ok 7330 # correct SSSR count -205: ok 7331 # ring membership passed -205: ok 7332 # correct ring bond data -205: ok 7333 # correct ring bond data -205: ok 7334 # correct ring bond data -205: ok 7335 # correct ring bond data -205: ok 7336 # correct ring bond data -205: ok 7337 # correct ring bond data -205: ok 7338 # correct ring bond data -205: ok 7339 # correct ring bond data -205: ok 7340 # correct ring bond data -205: ok 7341 # correct ring bond data -205: ok 7342 # correct ring bond data -205: ok 7343 # correct ring bond data -205: ok 7344 # correct ring bond data -205: ok 7345 # SSSR size matches reference -205: ok 7346 # correct SSSR count -205: ok 7347 # ring membership passed -205: ok 7348 # correct SSSR count -205: ok 7349 # ring membership passed -205: ok 7350 # correct SSSR count -205: ok 7351 # ring membership passed -205: ok 7352 # correct SSSR count -205: ok 7353 # ring membership passed -205: ok 7354 # correct SSSR count -205: ok 7355 # ring membership passed -205: ok 7356 # correct SSSR count -205: ok 7357 # ring membership passed -205: ok 7358 # correct SSSR count -205: ok 7359 # ring membership passed -205: ok 7360 # correct SSSR count -205: ok 7361 # ring membership passed -205: ok 7362 # correct SSSR count -205: ok 7363 # ring membership passed -205: ok 7364 # correct SSSR count -205: ok 7365 # ring membership passed -205: ok 7366 # correct SSSR count -205: ok 7367 # ring membership passed -205: ok 7368 # correct SSSR count -205: ok 7369 # ring membership passed -205: ok 7370 # correct SSSR count -205: ok 7371 # ring membership passed -205: ok 7372 # correct SSSR count -205: ok 7373 # ring membership passed -205: ok 7374 # correct ring bond data -205: ok 7375 # correct ring bond data -205: ok 7376 # correct ring bond data -205: ok 7377 # correct ring bond data -205: ok 7378 # correct ring bond data -205: ok 7379 # correct ring bond data -205: ok 7380 # correct ring bond data -205: ok 7381 # correct ring bond data -205: ok 7382 # correct ring bond data -205: ok 7383 # correct ring bond data -205: ok 7384 # correct ring bond data -205: ok 7385 # correct ring bond data -205: ok 7386 # correct ring bond data -205: ok 7387 # correct ring bond data -205: ok 7388 # correct ring bond data -205: ok 7389 # correct ring bond data -205: ok 7390 # correct ring bond data -205: ok 7391 # correct ring bond data -205: ok 7392 # correct ring bond data -205: ok 7393 # correct ring bond data -205: ok 7394 # correct ring bond data -205: ok 7395 # correct ring bond data -205: ok 7396 # correct ring bond data -205: ok 7397 # correct ring bond data -205: ok 7398 # correct ring bond data -205: ok 7399 # correct ring bond data -205: ok 7400 # correct ring bond data -205: ok 7401 # SSSR size matches reference -205: ok 7402 # correct SSSR count -205: ok 7403 # ring membership passed -205: ok 7404 # correct SSSR count -205: ok 7405 # ring membership passed -205: ok 7406 # correct SSSR count -205: ok 7407 # ring membership passed -205: ok 7408 # correct SSSR count -205: ok 7409 # ring membership passed -205: ok 7410 # correct SSSR count -205: ok 7411 # ring membership passed -205: ok 7412 # correct SSSR count -205: ok 7413 # ring membership passed -205: ok 7414 # correct SSSR count -205: ok 7415 # ring membership passed -205: ok 7416 # correct SSSR count -205: ok 7417 # ring membership passed -205: ok 7418 # correct SSSR count -205: ok 7419 # ring membership passed -205: ok 7420 # correct SSSR count -205: ok 7421 # ring membership passed -205: ok 7422 # correct SSSR count -205: ok 7423 # ring membership passed -205: ok 7424 # correct SSSR count -205: ok 7425 # ring membership passed -205: ok 7426 # correct SSSR count -205: ok 7427 # ring membership passed -205: ok 7428 # correct SSSR count -205: ok 7429 # ring membership passed -205: ok 7430 # correct SSSR count -205: ok 7431 # ring membership passed -205: ok 7432 # correct SSSR count -205: ok 7433 # ring membership passed -205: ok 7434 # correct SSSR count -205: ok 7435 # ring membership passed -205: ok 7436 # correct SSSR count -205: ok 7437 # ring membership passed -205: ok 7438 # correct SSSR count -205: ok 7439 # ring membership passed -205: ok 7440 # correct SSSR count -205: ok 7441 # ring membership passed -205: ok 7442 # correct SSSR count -205: ok 7443 # ring membership passed -205: ok 7444 # correct SSSR count -205: ok 7445 # ring membership passed -205: ok 7446 # correct SSSR count -205: ok 7447 # ring membership passed -205: ok 7448 # correct SSSR count -205: ok 7449 # ring membership passed -205: ok 7450 # correct SSSR count -205: ok 7451 # ring membership passed -205: ok 7452 # correct SSSR count -205: ok 7453 # ring membership passed -205: ok 7454 # correct ring bond data -205: ok 7455 # correct ring bond data -205: ok 7456 # correct ring bond data -205: ok 7457 # correct ring bond data -205: ok 7458 # correct ring bond data -205: ok 7459 # correct ring bond data -205: ok 7460 # correct ring bond data -205: ok 7461 # correct ring bond data -205: ok 7462 # correct ring bond data -205: ok 7463 # correct ring bond data -205: ok 7464 # correct ring bond data -205: ok 7465 # correct ring bond data -205: ok 7466 # correct ring bond data -205: ok 7467 # correct ring bond data -205: ok 7468 # correct ring bond data -205: ok 7469 # correct ring bond data -205: ok 7470 # correct ring bond data -205: ok 7471 # correct ring bond data -205: ok 7472 # correct ring bond data -205: ok 7473 # correct ring bond data -205: ok 7474 # correct ring bond data -205: ok 7475 # correct ring bond data -205: ok 7476 # correct ring bond data -205: ok 7477 # correct ring bond data -205: ok 7478 # correct ring bond data -205: ok 7479 # correct ring bond data -205: ok 7480 # correct ring bond data -205: ok 7481 # SSSR size matches reference -205: ok 7482 # correct SSSR count -205: ok 7483 # ring membership passed -205: ok 7484 # correct SSSR count -205: ok 7485 # ring membership passed -205: ok 7486 # correct SSSR count -205: ok 7487 # ring membership passed -205: ok 7488 # correct SSSR count -205: ok 7489 # ring membership passed -205: ok 7490 # correct SSSR count -205: ok 7491 # ring membership passed -205: ok 7492 # correct SSSR count -205: ok 7493 # ring membership passed -205: ok 7494 # correct SSSR count -205: ok 7495 # ring membership passed -205: ok 7496 # correct SSSR count -205: ok 7497 # ring membership passed -205: ok 7498 # correct SSSR count -205: ok 7499 # ring membership passed -205: ok 7500 # correct SSSR count -205: ok 7501 # ring membership passed -205: ok 7502 # correct SSSR count -205: ok 7503 # ring membership passed -205: ok 7504 # correct SSSR count -205: ok 7505 # ring membership passed -205: ok 7506 # correct SSSR count -205: ok 7507 # ring membership passed -205: ok 7508 # correct SSSR count -205: ok 7509 # ring membership passed -205: ok 7510 # correct SSSR count -205: ok 7511 # ring membership passed -205: ok 7512 # correct SSSR count -205: ok 7513 # ring membership passed -205: ok 7514 # correct SSSR count -205: ok 7515 # ring membership passed -205: ok 7516 # correct SSSR count -205: ok 7517 # ring membership passed -205: ok 7518 # correct SSSR count -205: ok 7519 # ring membership passed -205: ok 7520 # correct SSSR count -205: ok 7521 # ring membership passed -205: ok 7522 # correct SSSR count -205: ok 7523 # ring membership passed -205: ok 7524 # correct SSSR count -205: ok 7525 # ring membership passed -205: ok 7526 # correct SSSR count -205: ok 7527 # ring membership passed -205: ok 7528 # correct ring bond data -205: ok 7529 # correct ring bond data -205: ok 7530 # correct ring bond data -205: ok 7531 # correct ring bond data -205: ok 7532 # correct ring bond data -205: ok 7533 # correct ring bond data -205: ok 7534 # correct ring bond data -205: ok 7535 # correct ring bond data -205: ok 7536 # correct ring bond data -205: ok 7537 # correct ring bond data -205: ok 7538 # correct ring bond data -205: ok 7539 # correct ring bond data -205: ok 7540 # correct ring bond data -205: ok 7541 # correct ring bond data -205: ok 7542 # correct ring bond data -205: ok 7543 # SSSR size matches reference -205: ok 7544 # correct SSSR count -205: ok 7545 # ring membership passed -205: ok 7546 # correct SSSR count -205: ok 7547 # ring membership passed -205: ok 7548 # correct SSSR count -205: ok 7549 # ring membership passed -205: ok 7550 # correct SSSR count -205: ok 7551 # ring membership passed -205: ok 7552 # correct SSSR count -205: ok 7553 # ring membership passed -205: ok 7554 # correct SSSR count -205: ok 7555 # ring membership passed -205: ok 7556 # correct SSSR count -205: ok 7557 # ring membership passed -205: ok 7558 # correct SSSR count -205: ok 7559 # ring membership passed -205: ok 7560 # correct SSSR count -205: ok 7561 # ring membership passed -205: ok 7562 # correct SSSR count -205: ok 7563 # ring membership passed -205: ok 7564 # correct SSSR count -205: ok 7565 # ring membership passed -205: ok 7566 # correct SSSR count -205: ok 7567 # ring membership passed -205: ok 7568 # correct SSSR count -205: ok 7569 # ring membership passed -205: ok 7570 # correct SSSR count -205: ok 7571 # ring membership passed -205: ok 7572 # correct ring bond data -205: ok 7573 # correct ring bond data -205: ok 7574 # correct ring bond data -205: ok 7575 # correct ring bond data -205: ok 7576 # correct ring bond data -205: ok 7577 # correct ring bond data -205: ok 7578 # correct ring bond data -205: ok 7579 # correct ring bond data -205: ok 7580 # correct ring bond data -205: ok 7581 # correct ring bond data -205: ok 7582 # correct ring bond data -205: ok 7583 # correct ring bond data -205: ok 7584 # correct ring bond data -205: ok 7585 # SSSR size matches reference -205: ok 7586 # correct SSSR count -205: ok 7587 # ring membership passed -205: ok 7588 # correct SSSR count -205: ok 7589 # ring membership passed -205: ok 7590 # correct SSSR count -205: ok 7591 # ring membership passed -205: ok 7592 # correct SSSR count -205: ok 7593 # ring membership passed -205: ok 7594 # correct SSSR count -205: ok 7595 # ring membership passed -205: ok 7596 # correct SSSR count -205: ok 7597 # ring membership passed -205: ok 7598 # correct SSSR count -205: ok 7599 # ring membership passed -205: ok 7600 # correct SSSR count -205: ok 7601 # ring membership passed -205: ok 7602 # correct SSSR count -205: ok 7603 # ring membership passed -205: ok 7604 # correct SSSR count -205: ok 7605 # ring membership passed -205: ok 7606 # correct SSSR count -205: ok 7607 # ring membership passed -205: ok 7608 # correct SSSR count -205: ok 7609 # ring membership passed -205: ok 7610 # correct SSSR count -205: ok 7611 # ring membership passed -205: ok 7612 # correct SSSR count -205: ok 7613 # ring membership passed -205: ok 7614 # correct ring bond data -205: ok 7615 # correct ring bond data -205: ok 7616 # correct ring bond data -205: ok 7617 # correct ring bond data -205: ok 7618 # correct ring bond data -205: ok 7619 # correct ring bond data -205: ok 7620 # correct ring bond data -205: ok 7621 # correct ring bond data -205: ok 7622 # correct ring bond data -205: ok 7623 # correct ring bond data -205: ok 7624 # correct ring bond data -205: ok 7625 # correct ring bond data -205: ok 7626 # correct ring bond data -205: ok 7627 # correct ring bond data -205: ok 7628 # correct ring bond data -205: ok 7629 # correct ring bond data -205: ok 7630 # correct ring bond data -205: ok 7631 # correct ring bond data -205: ok 7632 # correct ring bond data -205: ok 7633 # correct ring bond data -205: ok 7634 # correct ring bond data -205: ok 7635 # correct ring bond data -205: ok 7636 # correct ring bond data -205: ok 7637 # correct ring bond data -205: ok 7638 # correct ring bond data -205: ok 7639 # correct ring bond data -205: ok 7640 # correct ring bond data -205: ok 7641 # correct ring bond data -205: ok 7642 # correct ring bond data -205: ok 7643 # correct ring bond data -205: ok 7644 # correct ring bond data -205: ok 7645 # correct ring bond data -205: ok 7646 # correct ring bond data -205: ok 7647 # SSSR size matches reference -205: ok 7648 # correct SSSR count -205: ok 7649 # ring membership passed -205: ok 7650 # correct SSSR count -205: ok 7651 # ring membership passed -205: ok 7652 # correct SSSR count -205: ok 7653 # ring membership passed -205: ok 7654 # correct SSSR count -205: ok 7655 # ring membership passed -205: ok 7656 # correct SSSR count -205: ok 7657 # ring membership passed -205: ok 7658 # correct SSSR count -205: ok 7659 # ring membership passed -205: ok 7660 # correct SSSR count -205: ok 7661 # ring membership passed -205: ok 7662 # correct SSSR count -205: ok 7663 # ring membership passed -205: ok 7664 # correct SSSR count -205: ok 7665 # ring membership passed -205: ok 7666 # correct SSSR count -205: ok 7667 # ring membership passed -205: ok 7668 # correct SSSR count -205: ok 7669 # ring membership passed -205: ok 7670 # correct SSSR count -205: ok 7671 # ring membership passed -205: ok 7672 # correct SSSR count -205: ok 7673 # ring membership passed -205: ok 7674 # correct SSSR count -205: ok 7675 # ring membership passed -205: ok 7676 # correct SSSR count -205: ok 7677 # ring membership passed -205: ok 7678 # correct SSSR count -205: ok 7679 # ring membership passed -205: ok 7680 # correct SSSR count -205: ok 7681 # ring membership passed -205: ok 7682 # correct SSSR count -205: ok 7683 # ring membership passed -205: ok 7684 # correct SSSR count -205: ok 7685 # ring membership passed -205: ok 7686 # correct SSSR count -205: ok 7687 # ring membership passed -205: ok 7688 # correct SSSR count -205: ok 7689 # ring membership passed -205: ok 7690 # correct SSSR count -205: ok 7691 # ring membership passed -205: ok 7692 # correct SSSR count -205: ok 7693 # ring membership passed -205: ok 7694 # correct SSSR count -205: ok 7695 # ring membership passed -205: ok 7696 # correct SSSR count -205: ok 7697 # ring membership passed -205: ok 7698 # correct SSSR count -205: ok 7699 # ring membership passed -205: ok 7700 # correct SSSR count -205: ok 7701 # ring membership passed -205: ok 7702 # correct SSSR count -205: ok 7703 # ring membership passed -205: ok 7704 # correct SSSR count -205: ok 7705 # ring membership passed -205: ok 7706 # correct SSSR count -205: ok 7707 # ring membership passed -205: ok 7708 # correct ring bond data -205: ok 7709 # correct ring bond data -205: ok 7710 # correct ring bond data -205: ok 7711 # correct ring bond data -205: ok 7712 # correct ring bond data -205: ok 7713 # correct ring bond data -205: ok 7714 # correct ring bond data -205: ok 7715 # correct ring bond data -205: ok 7716 # correct ring bond data -205: ok 7717 # correct ring bond data -205: ok 7718 # correct ring bond data -205: ok 7719 # correct ring bond data -205: ok 7720 # correct ring bond data -205: ok 7721 # correct ring bond data -205: ok 7722 # correct ring bond data -205: ok 7723 # correct ring bond data -205: ok 7724 # correct ring bond data -205: ok 7725 # correct ring bond data -205: ok 7726 # correct ring bond data -205: ok 7727 # correct ring bond data -205: ok 7728 # correct ring bond data -205: ok 7729 # SSSR size matches reference -205: ok 7730 # correct SSSR count -205: ok 7731 # ring membership passed -205: ok 7732 # correct SSSR count -205: ok 7733 # ring membership passed -205: ok 7734 # correct SSSR count -205: ok 7735 # ring membership passed -205: ok 7736 # correct SSSR count -205: ok 7737 # ring membership passed -205: ok 7738 # correct SSSR count -205: ok 7739 # ring membership passed -205: ok 7740 # correct SSSR count -205: ok 7741 # ring membership passed -205: ok 7742 # correct SSSR count -205: ok 7743 # ring membership passed -205: ok 7744 # correct SSSR count -205: ok 7745 # ring membership passed -205: ok 7746 # correct SSSR count -205: ok 7747 # ring membership passed -205: ok 7748 # correct SSSR count -205: ok 7749 # ring membership passed -205: ok 7750 # correct SSSR count -205: ok 7751 # ring membership passed -205: ok 7752 # correct SSSR count -205: ok 7753 # ring membership passed -205: ok 7754 # correct SSSR count -205: ok 7755 # ring membership passed -205: ok 7756 # correct SSSR count -205: ok 7757 # ring membership passed -205: ok 7758 # correct SSSR count -205: ok 7759 # ring membership passed -205: ok 7760 # correct SSSR count -205: ok 7761 # ring membership passed -205: ok 7762 # correct SSSR count -205: ok 7763 # ring membership passed -205: ok 7764 # correct SSSR count -205: ok 7765 # ring membership passed -205: ok 7766 # correct SSSR count -205: ok 7767 # ring membership passed -205: ok 7768 # correct SSSR count -205: ok 7769 # ring membership passed -205: ok 7770 # correct ring bond data -205: ok 7771 # correct ring bond data -205: ok 7772 # correct ring bond data -205: ok 7773 # correct ring bond data -205: ok 7774 # correct ring bond data -205: ok 7775 # correct ring bond data -205: ok 7776 # correct ring bond data -205: ok 7777 # correct ring bond data -205: ok 7778 # correct ring bond data -205: ok 7779 # correct ring bond data -205: ok 7780 # correct ring bond data -205: ok 7781 # correct ring bond data -205: ok 7782 # correct ring bond data -205: ok 7783 # correct ring bond data -205: ok 7784 # correct ring bond data -205: ok 7785 # correct ring bond data -205: ok 7786 # correct ring bond data -205: ok 7787 # correct ring bond data -205: ok 7788 # correct ring bond data -205: ok 7789 # correct ring bond data -205: ok 7790 # correct ring bond data -205: ok 7791 # correct ring bond data -205: ok 7792 # correct ring bond data -205: ok 7793 # correct ring bond data -205: ok 7794 # correct ring bond data -205: ok 7795 # correct ring bond data -205: ok 7796 # correct ring bond data -205: ok 7797 # SSSR size matches reference -205: ok 7798 # correct SSSR count -205: ok 7799 # ring membership passed -205: ok 7800 # correct SSSR count -205: ok 7801 # ring membership passed -205: ok 7802 # correct SSSR count -205: ok 7803 # ring membership passed -205: ok 7804 # correct SSSR count -205: ok 7805 # ring membership passed -205: ok 7806 # correct SSSR count -205: ok 7807 # ring membership passed -205: ok 7808 # correct SSSR count -205: ok 7809 # ring membership passed -205: ok 7810 # correct SSSR count -205: ok 7811 # ring membership passed -205: ok 7812 # correct SSSR count -205: ok 7813 # ring membership passed -205: ok 7814 # correct SSSR count -205: ok 7815 # ring membership passed -205: ok 7816 # correct SSSR count -205: ok 7817 # ring membership passed -205: ok 7818 # correct SSSR count -205: ok 7819 # ring membership passed -205: ok 7820 # correct SSSR count -205: ok 7821 # ring membership passed -205: ok 7822 # correct SSSR count -205: ok 7823 # ring membership passed -205: ok 7824 # correct SSSR count -205: ok 7825 # ring membership passed -205: ok 7826 # correct SSSR count -205: ok 7827 # ring membership passed -205: ok 7828 # correct SSSR count -205: ok 7829 # ring membership passed -205: ok 7830 # correct SSSR count -205: ok 7831 # ring membership passed -205: ok 7832 # correct SSSR count -205: ok 7833 # ring membership passed -205: ok 7834 # correct SSSR count -205: ok 7835 # ring membership passed -205: ok 7836 # correct SSSR count -205: ok 7837 # ring membership passed -205: ok 7838 # correct SSSR count -205: ok 7839 # ring membership passed -205: ok 7840 # correct SSSR count -205: ok 7841 # ring membership passed -205: ok 7842 # correct SSSR count -205: ok 7843 # ring membership passed -205: ok 7844 # correct SSSR count -205: ok 7845 # ring membership passed -205: ok 7846 # correct SSSR count -205: ok 7847 # ring membership passed -205: ok 7848 # correct SSSR count -205: ok 7849 # ring membership passed -205: ok 7850 # correct ring bond data -205: ok 7851 # correct ring bond data -205: ok 7852 # correct ring bond data -205: ok 7853 # correct ring bond data -205: ok 7854 # correct ring bond data -205: ok 7855 # correct ring bond data -205: ok 7856 # correct ring bond data -205: ok 7857 # correct ring bond data -205: ok 7858 # correct ring bond data -205: ok 7859 # correct ring bond data -205: ok 7860 # correct ring bond data -205: ok 7861 # correct ring bond data -205: ok 7862 # correct ring bond data -205: ok 7863 # correct ring bond data -205: ok 7864 # correct ring bond data -205: ok 7865 # correct ring bond data -205: ok 7866 # correct ring bond data -205: ok 7867 # correct ring bond data -205: ok 7868 # correct ring bond data -205: ok 7869 # correct ring bond data -205: ok 7870 # correct ring bond data -205: ok 7871 # correct ring bond data -205: ok 7872 # correct ring bond data -205: ok 7873 # correct ring bond data -205: ok 7874 # correct ring bond data -205: ok 7875 # SSSR size matches reference -205: ok 7876 # correct SSSR count -205: ok 7877 # ring membership passed -205: ok 7878 # correct SSSR count -205: ok 7879 # ring membership passed -205: ok 7880 # correct SSSR count -205: ok 7881 # ring membership passed -205: ok 7882 # correct SSSR count -205: ok 7883 # ring membership passed -205: ok 7884 # correct SSSR count -205: ok 7885 # ring membership passed -205: ok 7886 # correct SSSR count -205: ok 7887 # ring membership passed -205: ok 7888 # correct SSSR count -205: ok 7889 # ring membership passed -205: ok 7890 # correct SSSR count -205: ok 7891 # ring membership passed -205: ok 7892 # correct SSSR count -205: ok 7893 # ring membership passed -205: ok 7894 # correct SSSR count -205: ok 7895 # ring membership passed -205: ok 7896 # correct SSSR count -205: ok 7897 # ring membership passed -205: ok 7898 # correct SSSR count -205: ok 7899 # ring membership passed -205: ok 7900 # correct SSSR count -205: ok 7901 # ring membership passed -205: ok 7902 # correct SSSR count -205: ok 7903 # ring membership passed -205: ok 7904 # correct SSSR count -205: ok 7905 # ring membership passed -205: ok 7906 # correct SSSR count -205: ok 7907 # ring membership passed -205: ok 7908 # correct SSSR count -205: ok 7909 # ring membership passed -205: ok 7910 # correct SSSR count -205: ok 7911 # ring membership passed -205: ok 7912 # correct SSSR count -205: ok 7913 # ring membership passed -205: ok 7914 # correct SSSR count -205: ok 7915 # ring membership passed -205: ok 7916 # correct SSSR count -205: ok 7917 # ring membership passed -205: ok 7918 # correct SSSR count -205: ok 7919 # ring membership passed -205: ok 7920 # correct SSSR count -205: ok 7921 # ring membership passed -205: ok 7922 # correct SSSR count -205: ok 7923 # ring membership passed -205: ok 7924 # correct ring bond data -205: ok 7925 # correct ring bond data -205: ok 7926 # correct ring bond data -205: ok 7927 # correct ring bond data -205: ok 7928 # correct ring bond data -205: ok 7929 # correct ring bond data -205: ok 7930 # correct ring bond data -205: ok 7931 # correct ring bond data -205: ok 7932 # correct ring bond data -205: ok 7933 # correct ring bond data -205: ok 7934 # correct ring bond data -205: ok 7935 # correct ring bond data -205: ok 7936 # correct ring bond data -205: ok 7937 # correct ring bond data -205: ok 7938 # correct ring bond data -205: ok 7939 # correct ring bond data -205: ok 7940 # correct ring bond data -205: ok 7941 # correct ring bond data -205: ok 7942 # correct ring bond data -205: ok 7943 # correct ring bond data -205: ok 7944 # correct ring bond data -205: ok 7945 # correct ring bond data -205: ok 7946 # correct ring bond data -205: ok 7947 # correct ring bond data -205: ok 7948 # correct ring bond data -205: ok 7949 # correct ring bond data -205: ok 7950 # correct ring bond data -205: ok 7951 # correct ring bond data -205: ok 7952 # correct ring bond data -205: ok 7953 # correct ring bond data -205: ok 7954 # correct ring bond data -205: ok 7955 # correct ring bond data -205: ok 7956 # correct ring bond data -205: ok 7957 # SSSR size matches reference -205: ok 7958 # correct SSSR count -205: ok 7959 # ring membership passed -205: ok 7960 # correct SSSR count -205: ok 7961 # ring membership passed -205: ok 7962 # correct SSSR count -205: ok 7963 # ring membership passed -205: ok 7964 # correct SSSR count -205: ok 7965 # ring membership passed -205: ok 7966 # correct SSSR count -205: ok 7967 # ring membership passed -205: ok 7968 # correct SSSR count -205: ok 7969 # ring membership passed -205: ok 7970 # correct SSSR count -205: ok 7971 # ring membership passed -205: ok 7972 # correct SSSR count -205: ok 7973 # ring membership passed -205: ok 7974 # correct SSSR count -205: ok 7975 # ring membership passed -205: ok 7976 # correct SSSR count -205: ok 7977 # ring membership passed -205: ok 7978 # correct SSSR count -205: ok 7979 # ring membership passed -205: ok 7980 # correct SSSR count -205: ok 7981 # ring membership passed -205: ok 7982 # correct SSSR count -205: ok 7983 # ring membership passed -205: ok 7984 # correct SSSR count -205: ok 7985 # ring membership passed -205: ok 7986 # correct SSSR count -205: ok 7987 # ring membership passed -205: ok 7988 # correct SSSR count -205: ok 7989 # ring membership passed -205: ok 7990 # correct SSSR count -205: ok 7991 # ring membership passed -205: ok 7992 # correct SSSR count -205: ok 7993 # ring membership passed -205: ok 7994 # correct SSSR count -205: ok 7995 # ring membership passed -205: ok 7996 # correct SSSR count -205: ok 7997 # ring membership passed -205: ok 7998 # correct SSSR count -205: ok 7999 # ring membership passed -205: ok 8000 # correct SSSR count -205: ok 8001 # ring membership passed -205: ok 8002 # correct SSSR count -205: ok 8003 # ring membership passed -205: ok 8004 # correct SSSR count -205: ok 8005 # ring membership passed -205: ok 8006 # correct SSSR count -205: ok 8007 # ring membership passed -205: ok 8008 # correct SSSR count -205: ok 8009 # ring membership passed -205: ok 8010 # correct SSSR count -205: ok 8011 # ring membership passed -205: ok 8012 # correct SSSR count -205: ok 8013 # ring membership passed -205: ok 8014 # correct SSSR count -205: ok 8015 # ring membership passed -205: ok 8016 # correct SSSR count -205: ok 8017 # ring membership passed -205: ok 8018 # correct SSSR count -205: ok 8019 # ring membership passed -205: ok 8020 # correct ring bond data -205: ok 8021 # correct ring bond data -205: ok 8022 # correct ring bond data -205: ok 8023 # correct ring bond data -205: ok 8024 # correct ring bond data -205: ok 8025 # correct ring bond data -205: ok 8026 # correct ring bond data -205: ok 8027 # correct ring bond data -205: ok 8028 # correct ring bond data -205: ok 8029 # correct ring bond data -205: ok 8030 # correct ring bond data -205: ok 8031 # correct ring bond data -205: ok 8032 # correct ring bond data -205: ok 8033 # correct ring bond data -205: ok 8034 # correct ring bond data -205: ok 8035 # correct ring bond data -205: ok 8036 # correct ring bond data -205: ok 8037 # correct ring bond data -205: ok 8038 # correct ring bond data -205: ok 8039 # correct ring bond data -205: ok 8040 # correct ring bond data -205: ok 8041 # correct ring bond data -205: ok 8042 # correct ring bond data -205: ok 8043 # correct ring bond data -205: ok 8044 # correct ring bond data -205: ok 8045 # SSSR size matches reference -205: ok 8046 # correct SSSR count -205: ok 8047 # ring membership passed -205: ok 8048 # correct SSSR count -205: ok 8049 # ring membership passed -205: ok 8050 # correct SSSR count -205: ok 8051 # ring membership passed -205: ok 8052 # correct SSSR count -205: ok 8053 # ring membership passed -205: ok 8054 # correct SSSR count -205: ok 8055 # ring membership passed -205: ok 8056 # correct SSSR count -205: ok 8057 # ring membership passed -205: ok 8058 # correct SSSR count -205: ok 8059 # ring membership passed -205: ok 8060 # correct SSSR count -205: ok 8061 # ring membership passed -205: ok 8062 # correct SSSR count -205: ok 8063 # ring membership passed -205: ok 8064 # correct SSSR count -205: ok 8065 # ring membership passed -205: ok 8066 # correct SSSR count -205: ok 8067 # ring membership passed -205: ok 8068 # correct SSSR count -205: ok 8069 # ring membership passed -205: ok 8070 # correct SSSR count -205: ok 8071 # ring membership passed -205: ok 8072 # correct SSSR count -205: ok 8073 # ring membership passed -205: ok 8074 # correct SSSR count -205: ok 8075 # ring membership passed -205: ok 8076 # correct SSSR count -205: ok 8077 # ring membership passed -205: ok 8078 # correct SSSR count -205: ok 8079 # ring membership passed -205: ok 8080 # correct SSSR count -205: ok 8081 # ring membership passed -205: ok 8082 # correct SSSR count -205: ok 8083 # ring membership passed -205: ok 8084 # correct SSSR count -205: ok 8085 # ring membership passed -205: ok 8086 # correct SSSR count -205: ok 8087 # ring membership passed -205: ok 8088 # correct SSSR count -205: ok 8089 # ring membership passed -205: ok 8090 # correct SSSR count -205: ok 8091 # ring membership passed -205: ok 8092 # correct SSSR count -205: ok 8093 # ring membership passed -205: ok 8094 # correct ring bond data -205: ok 8095 # correct ring bond data -205: ok 8096 # correct ring bond data -205: ok 8097 # correct ring bond data -205: ok 8098 # correct ring bond data -205: ok 8099 # correct ring bond data -205: ok 8100 # correct ring bond data -205: ok 8101 # correct ring bond data -205: ok 8102 # correct ring bond data -205: ok 8103 # correct ring bond data -205: ok 8104 # correct ring bond data -205: ok 8105 # correct ring bond data -205: ok 8106 # correct ring bond data -205: ok 8107 # correct ring bond data -205: ok 8108 # correct ring bond data -205: ok 8109 # correct ring bond data -205: ok 8110 # correct ring bond data -205: ok 8111 # correct ring bond data -205: ok 8112 # correct ring bond data -205: ok 8113 # correct ring bond data -205: ok 8114 # correct ring bond data -205: ok 8115 # correct ring bond data -205: ok 8116 # correct ring bond data -205: ok 8117 # correct ring bond data -205: ok 8118 # correct ring bond data -205: ok 8119 # correct ring bond data -205: ok 8120 # SSSR size matches reference -205: ok 8121 # correct SSSR count -205: ok 8122 # ring membership passed -205: ok 8123 # correct SSSR count -205: ok 8124 # ring membership passed -205: ok 8125 # correct SSSR count -205: ok 8126 # ring membership passed -205: ok 8127 # correct SSSR count -205: ok 8128 # ring membership passed -205: ok 8129 # correct SSSR count -205: ok 8130 # ring membership passed -205: ok 8131 # correct SSSR count -205: ok 8132 # ring membership passed -205: ok 8133 # correct SSSR count -205: ok 8134 # ring membership passed -205: ok 8135 # correct SSSR count -205: ok 8136 # ring membership passed -205: ok 8137 # correct SSSR count -205: ok 8138 # ring membership passed -205: ok 8139 # correct SSSR count -205: ok 8140 # ring membership passed -205: ok 8141 # correct SSSR count -205: ok 8142 # ring membership passed -205: ok 8143 # correct SSSR count -205: ok 8144 # ring membership passed -205: ok 8145 # correct SSSR count -205: ok 8146 # ring membership passed -205: ok 8147 # correct SSSR count -205: ok 8148 # ring membership passed -205: ok 8149 # correct SSSR count -205: ok 8150 # ring membership passed -205: ok 8151 # correct SSSR count -205: ok 8152 # ring membership passed -205: ok 8153 # correct SSSR count -205: ok 8154 # ring membership passed -205: ok 8155 # correct SSSR count -205: ok 8156 # ring membership passed -205: ok 8157 # correct SSSR count -205: ok 8158 # ring membership passed -205: ok 8159 # correct SSSR count -205: ok 8160 # ring membership passed -205: ok 8161 # correct SSSR count -205: ok 8162 # ring membership passed -205: ok 8163 # correct SSSR count -205: ok 8164 # ring membership passed -205: ok 8165 # correct SSSR count -205: ok 8166 # ring membership passed -205: ok 8167 # correct SSSR count -205: ok 8168 # ring membership passed -205: ok 8169 # correct SSSR count -205: ok 8170 # ring membership passed -205: ok 8171 # correct ring bond data -205: ok 8172 # correct ring bond data -205: ok 8173 # correct ring bond data -205: ok 8174 # correct ring bond data -205: ok 8175 # correct ring bond data -205: ok 8176 # correct ring bond data -205: ok 8177 # correct ring bond data -205: ok 8178 # correct ring bond data -205: ok 8179 # correct ring bond data -205: ok 8180 # correct ring bond data -205: ok 8181 # correct ring bond data -205: ok 8182 # correct ring bond data -205: ok 8183 # correct ring bond data -205: ok 8184 # correct ring bond data -205: ok 8185 # correct ring bond data -205: ok 8186 # correct ring bond data -205: ok 8187 # correct ring bond data -205: ok 8188 # correct ring bond data -205: ok 8189 # correct ring bond data -205: ok 8190 # correct ring bond data -205: ok 8191 # correct ring bond data -205: ok 8192 # correct ring bond data -205: ok 8193 # correct ring bond data -205: ok 8194 # correct ring bond data -205: ok 8195 # SSSR size matches reference -205: ok 8196 # correct SSSR count -205: ok 8197 # ring membership passed -205: ok 8198 # correct SSSR count -205: ok 8199 # ring membership passed -205: ok 8200 # correct SSSR count -205: ok 8201 # ring membership passed -205: ok 8202 # correct SSSR count -205: ok 8203 # ring membership passed -205: ok 8204 # correct SSSR count -205: ok 8205 # ring membership passed -205: ok 8206 # correct SSSR count -205: ok 8207 # ring membership passed -205: ok 8208 # correct SSSR count -205: ok 8209 # ring membership passed -205: ok 8210 # correct SSSR count -205: ok 8211 # ring membership passed -205: ok 8212 # correct SSSR count -205: ok 8213 # ring membership passed -205: ok 8214 # correct SSSR count -205: ok 8215 # ring membership passed -205: ok 8216 # correct SSSR count -205: ok 8217 # ring membership passed -205: ok 8218 # correct SSSR count -205: ok 8219 # ring membership passed -205: ok 8220 # correct SSSR count -205: ok 8221 # ring membership passed -205: ok 8222 # correct SSSR count -205: ok 8223 # ring membership passed -205: ok 8224 # correct SSSR count -205: ok 8225 # ring membership passed -205: ok 8226 # correct SSSR count -205: ok 8227 # ring membership passed -205: ok 8228 # correct SSSR count -205: ok 8229 # ring membership passed -205: ok 8230 # correct SSSR count -205: ok 8231 # ring membership passed -205: ok 8232 # correct SSSR count -205: ok 8233 # ring membership passed -205: ok 8234 # correct SSSR count -205: ok 8235 # ring membership passed -205: ok 8236 # correct SSSR count -205: ok 8237 # ring membership passed -205: ok 8238 # correct SSSR count -205: ok 8239 # ring membership passed -205: ok 8240 # correct SSSR count -205: ok 8241 # ring membership passed -205: ok 8242 # correct ring bond data -205: ok 8243 # correct ring bond data -205: ok 8244 # correct ring bond data -205: ok 8245 # correct ring bond data -205: ok 8246 # correct ring bond data -205: ok 8247 # correct ring bond data -205: ok 8248 # correct ring bond data -205: ok 8249 # correct ring bond data -205: ok 8250 # correct ring bond data -205: ok 8251 # correct ring bond data -205: ok 8252 # correct ring bond data -205: ok 8253 # correct ring bond data -205: ok 8254 # correct ring bond data -205: ok 8255 # correct ring bond data -205: ok 8256 # correct ring bond data -205: ok 8257 # correct ring bond data -205: ok 8258 # correct ring bond data -205: ok 8259 # correct ring bond data -205: ok 8260 # correct ring bond data -205: ok 8261 # SSSR size matches reference -205: ok 8262 # correct SSSR count -205: ok 8263 # ring membership passed -205: ok 8264 # correct SSSR count -205: ok 8265 # ring membership passed -205: ok 8266 # correct SSSR count -205: ok 8267 # ring membership passed -205: ok 8268 # correct SSSR count -205: ok 8269 # ring membership passed -205: ok 8270 # correct SSSR count -205: ok 8271 # ring membership passed -205: ok 8272 # correct SSSR count -205: ok 8273 # ring membership passed -205: ok 8274 # correct SSSR count -205: ok 8275 # ring membership passed -205: ok 8276 # correct SSSR count -205: ok 8277 # ring membership passed -205: ok 8278 # correct SSSR count -205: ok 8279 # ring membership passed -205: ok 8280 # correct SSSR count -205: ok 8281 # ring membership passed -205: ok 8282 # correct SSSR count -205: ok 8283 # ring membership passed -205: ok 8284 # correct SSSR count -205: ok 8285 # ring membership passed -205: ok 8286 # correct SSSR count -205: ok 8287 # ring membership passed -205: ok 8288 # correct SSSR count -205: ok 8289 # ring membership passed -205: ok 8290 # correct SSSR count -205: ok 8291 # ring membership passed -205: ok 8292 # correct SSSR count -205: ok 8293 # ring membership passed -205: ok 8294 # correct SSSR count -205: ok 8295 # ring membership passed -205: ok 8296 # correct SSSR count -205: ok 8297 # ring membership passed -205: ok 8298 # correct ring bond data -205: ok 8299 # correct ring bond data -205: ok 8300 # correct ring bond data -205: ok 8301 # correct ring bond data -205: ok 8302 # correct ring bond data -205: ok 8303 # correct ring bond data -205: ok 8304 # correct ring bond data -205: ok 8305 # correct ring bond data -205: ok 8306 # correct ring bond data -205: ok 8307 # correct ring bond data -205: ok 8308 # correct ring bond data -205: ok 8309 # correct ring bond data -205: ok 8310 # correct ring bond data -205: ok 8311 # correct ring bond data -205: ok 8312 # correct ring bond data -205: ok 8313 # correct ring bond data -205: ok 8314 # correct ring bond data -205: ok 8315 # correct ring bond data -205: ok 8316 # correct ring bond data -205: ok 8317 # SSSR size matches reference -205: ok 8318 # correct SSSR count -205: ok 8319 # ring membership passed -205: ok 8320 # correct SSSR count -205: ok 8321 # ring membership passed -205: ok 8322 # correct SSSR count -205: ok 8323 # ring membership passed -205: ok 8324 # correct SSSR count -205: ok 8325 # ring membership passed -205: ok 8326 # correct SSSR count -205: ok 8327 # ring membership passed -205: ok 8328 # correct SSSR count -205: ok 8329 # ring membership passed -205: ok 8330 # correct SSSR count -205: ok 8331 # ring membership passed -205: ok 8332 # correct SSSR count -205: ok 8333 # ring membership passed -205: ok 8334 # correct SSSR count -205: ok 8335 # ring membership passed -205: ok 8336 # correct SSSR count -205: ok 8337 # ring membership passed -205: ok 8338 # correct SSSR count -205: ok 8339 # ring membership passed -205: ok 8340 # correct SSSR count -205: ok 8341 # ring membership passed -205: ok 8342 # correct SSSR count -205: ok 8343 # ring membership passed -205: ok 8344 # correct SSSR count -205: ok 8345 # ring membership passed -205: ok 8346 # correct SSSR count -205: ok 8347 # ring membership passed -205: ok 8348 # correct SSSR count -205: ok 8349 # ring membership passed -205: ok 8350 # correct SSSR count -205: ok 8351 # ring membership passed -205: ok 8352 # correct SSSR count -205: ok 8353 # ring membership passed -205: ok 8354 # correct ring bond data -205: ok 8355 # correct ring bond data -205: ok 8356 # correct ring bond data -205: ok 8357 # correct ring bond data -205: ok 8358 # correct ring bond data -205: ok 8359 # correct ring bond data -205: ok 8360 # correct ring bond data -205: ok 8361 # correct ring bond data -205: ok 8362 # correct ring bond data -205: ok 8363 # correct ring bond data -205: ok 8364 # correct ring bond data -205: ok 8365 # correct ring bond data -205: ok 8366 # correct ring bond data -205: ok 8367 # correct ring bond data -205: ok 8368 # correct ring bond data -205: ok 8369 # correct ring bond data -205: ok 8370 # correct ring bond data -205: ok 8371 # correct ring bond data -205: ok 8372 # correct ring bond data -205: ok 8373 # correct ring bond data -205: ok 8374 # correct ring bond data -205: ok 8375 # SSSR size matches reference -205: ok 8376 # correct SSSR count -205: ok 8377 # ring membership passed -205: ok 8378 # correct SSSR count -205: ok 8379 # ring membership passed -205: ok 8380 # correct SSSR count -205: ok 8381 # ring membership passed -205: ok 8382 # correct SSSR count -205: ok 8383 # ring membership passed -205: ok 8384 # correct SSSR count -205: ok 8385 # ring membership passed -205: ok 8386 # correct SSSR count -205: ok 8387 # ring membership passed -205: ok 8388 # correct SSSR count -205: ok 8389 # ring membership passed -205: ok 8390 # correct SSSR count -205: ok 8391 # ring membership passed -205: ok 8392 # correct SSSR count -205: ok 8393 # ring membership passed -205: ok 8394 # correct SSSR count -205: ok 8395 # ring membership passed -205: ok 8396 # correct SSSR count -205: ok 8397 # ring membership passed -205: ok 8398 # correct SSSR count -205: ok 8399 # ring membership passed -205: ok 8400 # correct SSSR count -205: ok 8401 # ring membership passed -205: ok 8402 # correct SSSR count -205: ok 8403 # ring membership passed -205: ok 8404 # correct SSSR count -205: ok 8405 # ring membership passed -205: ok 8406 # correct SSSR count -205: ok 8407 # ring membership passed -205: ok 8408 # correct SSSR count -205: ok 8409 # ring membership passed -205: ok 8410 # correct SSSR count -205: ok 8411 # ring membership passed -205: ok 8412 # correct SSSR count -205: ok 8413 # ring membership passed -205: ok 8414 # correct SSSR count -205: ok 8415 # ring membership passed -205: ok 8416 # correct ring bond data -205: ok 8417 # correct ring bond data -205: ok 8418 # correct ring bond data -205: ok 8419 # correct ring bond data -205: ok 8420 # correct ring bond data -205: ok 8421 # correct ring bond data -205: ok 8422 # correct ring bond data -205: ok 8423 # correct ring bond data -205: ok 8424 # correct ring bond data -205: ok 8425 # correct ring bond data -205: ok 8426 # correct ring bond data -205: ok 8427 # correct ring bond data -205: ok 8428 # correct ring bond data -205: ok 8429 # SSSR size matches reference -205: ok 8430 # correct SSSR count -205: ok 8431 # ring membership passed -205: ok 8432 # correct SSSR count -205: ok 8433 # ring membership passed -205: ok 8434 # correct SSSR count -205: ok 8435 # ring membership passed -205: ok 8436 # correct SSSR count -205: ok 8437 # ring membership passed -205: ok 8438 # correct SSSR count -205: ok 8439 # ring membership passed -205: ok 8440 # correct SSSR count -205: ok 8441 # ring membership passed -205: ok 8442 # correct SSSR count -205: ok 8443 # ring membership passed -205: ok 8444 # correct SSSR count -205: ok 8445 # ring membership passed -205: ok 8446 # correct SSSR count -205: ok 8447 # ring membership passed -205: ok 8448 # correct SSSR count -205: ok 8449 # ring membership passed -205: ok 8450 # correct SSSR count -205: ok 8451 # ring membership passed -205: ok 8452 # correct SSSR count -205: ok 8453 # ring membership passed -205: ok 8454 # correct SSSR count -205: ok 8455 # ring membership passed -205: ok 8456 # correct ring bond data -205: ok 8457 # correct ring bond data -205: ok 8458 # correct ring bond data -205: ok 8459 # correct ring bond data -205: ok 8460 # correct ring bond data -205: ok 8461 # correct ring bond data -205: ok 8462 # correct ring bond data -205: ok 8463 # correct ring bond data -205: ok 8464 # correct ring bond data -205: ok 8465 # correct ring bond data -205: ok 8466 # correct ring bond data -205: ok 8467 # correct ring bond data -205: ok 8468 # correct ring bond data -205: ok 8469 # correct ring bond data -205: ok 8470 # correct ring bond data -205: ok 8471 # correct ring bond data -205: ok 8472 # correct ring bond data -205: ok 8473 # correct ring bond data -205: ok 8474 # correct ring bond data -205: ok 8475 # SSSR size matches reference -205: ok 8476 # correct SSSR count -205: ok 8477 # ring membership passed -205: ok 8478 # correct SSSR count -205: ok 8479 # ring membership passed -205: ok 8480 # correct SSSR count -205: ok 8481 # ring membership passed -205: ok 8482 # correct SSSR count -205: ok 8483 # ring membership passed -205: ok 8484 # correct SSSR count -205: ok 8485 # ring membership passed -205: ok 8486 # correct SSSR count -205: ok 8487 # ring membership passed -205: ok 8488 # correct SSSR count -205: ok 8489 # ring membership passed -205: ok 8490 # correct SSSR count -205: ok 8491 # ring membership passed -205: ok 8492 # correct SSSR count -205: ok 8493 # ring membership passed -205: ok 8494 # correct SSSR count -205: ok 8495 # ring membership passed -205: ok 8496 # correct SSSR count -205: ok 8497 # ring membership passed -205: ok 8498 # correct SSSR count -205: ok 8499 # ring membership passed -205: ok 8500 # correct SSSR count -205: ok 8501 # ring membership passed -205: ok 8502 # correct SSSR count -205: ok 8503 # ring membership passed -205: ok 8504 # correct SSSR count -205: ok 8505 # ring membership passed -205: ok 8506 # correct SSSR count -205: ok 8507 # ring membership passed -205: ok 8508 # correct SSSR count -205: ok 8509 # ring membership passed -205: ok 8510 # correct SSSR count -205: ok 8511 # ring membership passed -205: ok 8512 # correct ring bond data -205: ok 8513 # correct ring bond data -205: ok 8514 # correct ring bond data -205: ok 8515 # correct ring bond data -205: ok 8516 # correct ring bond data -205: ok 8517 # correct ring bond data -205: ok 8518 # correct ring bond data -205: ok 8519 # correct ring bond data -205: ok 8520 # correct ring bond data -205: ok 8521 # correct ring bond data -205: ok 8522 # correct ring bond data -205: ok 8523 # correct ring bond data -205: ok 8524 # correct ring bond data -205: ok 8525 # correct ring bond data -205: ok 8526 # correct ring bond data -205: ok 8527 # correct ring bond data -205: ok 8528 # SSSR size matches reference -205: ok 8529 # correct SSSR count -205: ok 8530 # ring membership passed -205: ok 8531 # correct SSSR count -205: ok 8532 # ring membership passed -205: ok 8533 # correct SSSR count -205: ok 8534 # ring membership passed -205: ok 8535 # correct SSSR count -205: ok 8536 # ring membership passed -205: ok 8537 # correct SSSR count -205: ok 8538 # ring membership passed -205: ok 8539 # correct SSSR count -205: ok 8540 # ring membership passed -205: ok 8541 # correct SSSR count -205: ok 8542 # ring membership passed -205: ok 8543 # correct SSSR count -205: ok 8544 # ring membership passed -205: ok 8545 # correct SSSR count -205: ok 8546 # ring membership passed -205: ok 8547 # correct SSSR count -205: ok 8548 # ring membership passed -205: ok 8549 # correct SSSR count -205: ok 8550 # ring membership passed -205: ok 8551 # correct SSSR count -205: ok 8552 # ring membership passed -205: ok 8553 # correct SSSR count -205: ok 8554 # ring membership passed -205: ok 8555 # correct SSSR count -205: ok 8556 # ring membership passed -205: ok 8557 # correct SSSR count -205: ok 8558 # ring membership passed -205: ok 8559 # correct ring bond data -205: ok 8560 # correct ring bond data -205: ok 8561 # correct ring bond data -205: ok 8562 # correct ring bond data -205: ok 8563 # correct ring bond data -205: ok 8564 # correct ring bond data -205: ok 8565 # correct ring bond data -205: ok 8566 # correct ring bond data -205: ok 8567 # correct ring bond data -205: ok 8568 # correct ring bond data -205: ok 8569 # correct ring bond data -205: ok 8570 # correct ring bond data -205: ok 8571 # correct ring bond data -205: ok 8572 # correct ring bond data -205: ok 8573 # correct ring bond data -205: ok 8574 # correct ring bond data -205: ok 8575 # correct ring bond data -205: ok 8576 # correct ring bond data -205: ok 8577 # correct ring bond data -205: ok 8578 # SSSR size matches reference -205: ok 8579 # correct SSSR count -205: ok 8580 # ring membership passed -205: ok 8581 # correct SSSR count -205: ok 8582 # ring membership passed -205: ok 8583 # correct SSSR count -205: ok 8584 # ring membership passed -205: ok 8585 # correct SSSR count -205: ok 8586 # ring membership passed -205: ok 8587 # correct SSSR count -205: ok 8588 # ring membership passed -205: ok 8589 # correct SSSR count -205: ok 8590 # ring membership passed -205: ok 8591 # correct SSSR count -205: ok 8592 # ring membership passed -205: ok 8593 # correct SSSR count -205: ok 8594 # ring membership passed -205: ok 8595 # correct SSSR count -205: ok 8596 # ring membership passed -205: ok 8597 # correct SSSR count -205: ok 8598 # ring membership passed -205: ok 8599 # correct SSSR count -205: ok 8600 # ring membership passed -205: ok 8601 # correct SSSR count -205: ok 8602 # ring membership passed -205: ok 8603 # correct SSSR count -205: ok 8604 # ring membership passed -205: ok 8605 # correct SSSR count -205: ok 8606 # ring membership passed -205: ok 8607 # correct SSSR count -205: ok 8608 # ring membership passed -205: ok 8609 # correct SSSR count -205: ok 8610 # ring membership passed -205: ok 8611 # correct SSSR count -205: ok 8612 # ring membership passed -205: ok 8613 # correct SSSR count -205: ok 8614 # ring membership passed -205: ok 8615 # correct ring bond data -205: ok 8616 # correct ring bond data -205: ok 8617 # correct ring bond data -205: ok 8618 # correct ring bond data -205: ok 8619 # correct ring bond data -205: ok 8620 # correct ring bond data -205: ok 8621 # correct ring bond data -205: ok 8622 # correct ring bond data -205: ok 8623 # correct ring bond data -205: ok 8624 # correct ring bond data -205: ok 8625 # correct ring bond data -205: ok 8626 # correct ring bond data -205: ok 8627 # correct ring bond data -205: ok 8628 # correct ring bond data -205: ok 8629 # correct ring bond data -205: ok 8630 # correct ring bond data -205: ok 8631 # correct ring bond data -205: ok 8632 # correct ring bond data -205: ok 8633 # correct ring bond data -205: ok 8634 # correct ring bond data -205: ok 8635 # correct ring bond data -205: ok 8636 # correct ring bond data -205: ok 8637 # correct ring bond data -205: ok 8638 # correct ring bond data -205: ok 8639 # correct ring bond data -205: ok 8640 # correct ring bond data -205: ok 8641 # SSSR size matches reference -205: ok 8642 # correct SSSR count -205: ok 8643 # ring membership passed -205: ok 8644 # correct SSSR count -205: ok 8645 # ring membership passed -205: ok 8646 # correct SSSR count -205: ok 8647 # ring membership passed -205: ok 8648 # correct SSSR count -205: ok 8649 # ring membership passed -205: ok 8650 # correct SSSR count -205: ok 8651 # ring membership passed -205: ok 8652 # correct SSSR count -205: ok 8653 # ring membership passed -205: ok 8654 # correct SSSR count -205: ok 8655 # ring membership passed -205: ok 8656 # correct SSSR count -205: ok 8657 # ring membership passed -205: ok 8658 # correct SSSR count -205: ok 8659 # ring membership passed -205: ok 8660 # correct SSSR count -205: ok 8661 # ring membership passed -205: ok 8662 # correct SSSR count -205: ok 8663 # ring membership passed -205: ok 8664 # correct SSSR count -205: ok 8665 # ring membership passed -205: ok 8666 # correct SSSR count -205: ok 8667 # ring membership passed -205: ok 8668 # correct SSSR count -205: ok 8669 # ring membership passed -205: ok 8670 # correct SSSR count -205: ok 8671 # ring membership passed -205: ok 8672 # correct SSSR count -205: ok 8673 # ring membership passed -205: ok 8674 # correct SSSR count -205: ok 8675 # ring membership passed -205: ok 8676 # correct SSSR count -205: ok 8677 # ring membership passed -205: ok 8678 # correct SSSR count -205: ok 8679 # ring membership passed -205: ok 8680 # correct SSSR count -205: ok 8681 # ring membership passed -205: ok 8682 # correct SSSR count -205: ok 8683 # ring membership passed -205: ok 8684 # correct SSSR count -205: ok 8685 # ring membership passed -205: ok 8686 # correct SSSR count -205: ok 8687 # ring membership passed -205: ok 8688 # correct SSSR count -205: ok 8689 # ring membership passed -205: ok 8690 # correct ring bond data -205: ok 8691 # correct ring bond data -205: ok 8692 # correct ring bond data -205: ok 8693 # correct ring bond data -205: ok 8694 # correct ring bond data -205: ok 8695 # correct ring bond data -205: ok 8696 # correct ring bond data -205: ok 8697 # correct ring bond data -205: ok 8698 # correct ring bond data -205: ok 8699 # correct ring bond data -205: ok 8700 # correct ring bond data -205: ok 8701 # correct ring bond data -205: ok 8702 # correct ring bond data -205: ok 8703 # correct ring bond data -205: ok 8704 # correct ring bond data -205: ok 8705 # correct ring bond data -205: ok 8706 # correct ring bond data -205: ok 8707 # correct ring bond data -205: ok 8708 # correct ring bond data -205: ok 8709 # correct ring bond data -205: ok 8710 # correct ring bond data -205: ok 8711 # correct ring bond data -205: ok 8712 # correct ring bond data -205: ok 8713 # correct ring bond data -205: ok 8714 # correct ring bond data -205: ok 8715 # correct ring bond data -205: ok 8716 # correct ring bond data -205: ok 8717 # correct ring bond data -205: ok 8718 # correct ring bond data -205: ok 8719 # correct ring bond data -205: ok 8720 # correct ring bond data -205: ok 8721 # correct ring bond data -205: ok 8722 # correct ring bond data -205: ok 8723 # correct ring bond data -205: ok 8724 # SSSR size matches reference -205: ok 8725 # correct SSSR count -205: ok 8726 # ring membership passed -205: ok 8727 # correct SSSR count -205: ok 8728 # ring membership passed -205: ok 8729 # correct SSSR count -205: ok 8730 # ring membership passed -205: ok 8731 # correct SSSR count -205: ok 8732 # ring membership passed -205: ok 8733 # correct SSSR count -205: ok 8734 # ring membership passed -205: ok 8735 # correct SSSR count -205: ok 8736 # ring membership passed -205: ok 8737 # correct SSSR count -205: ok 8738 # ring membership passed -205: ok 8739 # correct SSSR count -205: ok 8740 # ring membership passed -205: ok 8741 # correct SSSR count -205: ok 8742 # ring membership passed -205: ok 8743 # correct SSSR count -205: ok 8744 # ring membership passed -205: ok 8745 # correct SSSR count -205: ok 8746 # ring membership passed -205: ok 8747 # correct SSSR count -205: ok 8748 # ring membership passed -205: ok 8749 # correct SSSR count -205: ok 8750 # ring membership passed -205: ok 8751 # correct SSSR count -205: ok 8752 # ring membership passed -205: ok 8753 # correct SSSR count -205: ok 8754 # ring membership passed -205: ok 8755 # correct SSSR count -205: ok 8756 # ring membership passed -205: ok 8757 # correct SSSR count -205: ok 8758 # ring membership passed -205: ok 8759 # correct SSSR count -205: ok 8760 # ring membership passed -205: ok 8761 # correct SSSR count -205: ok 8762 # ring membership passed -205: ok 8763 # correct SSSR count -205: ok 8764 # ring membership passed -205: ok 8765 # correct SSSR count -205: ok 8766 # ring membership passed -205: ok 8767 # correct SSSR count -205: ok 8768 # ring membership passed -205: ok 8769 # correct SSSR count -205: ok 8770 # ring membership passed -205: ok 8771 # correct SSSR count -205: ok 8772 # ring membership passed -205: ok 8773 # correct SSSR count -205: ok 8774 # ring membership passed -205: ok 8775 # correct SSSR count -205: ok 8776 # ring membership passed -205: ok 8777 # correct SSSR count -205: ok 8778 # ring membership passed -205: ok 8779 # correct SSSR count -205: ok 8780 # ring membership passed -205: ok 8781 # correct SSSR count -205: ok 8782 # ring membership passed -205: ok 8783 # correct SSSR count -205: ok 8784 # ring membership passed -205: ok 8785 # correct SSSR count -205: ok 8786 # ring membership passed -205: ok 8787 # correct SSSR count -205: ok 8788 # ring membership passed -205: ok 8789 # correct ring bond data -205: ok 8790 # correct ring bond data -205: ok 8791 # correct ring bond data -205: ok 8792 # correct ring bond data -205: ok 8793 # correct ring bond data -205: ok 8794 # correct ring bond data -205: ok 8795 # correct ring bond data -205: ok 8796 # correct ring bond data -205: ok 8797 # correct ring bond data -205: ok 8798 # correct ring bond data -205: ok 8799 # correct ring bond data -205: ok 8800 # correct ring bond data -205: ok 8801 # correct ring bond data -205: ok 8802 # correct ring bond data -205: ok 8803 # correct ring bond data -205: ok 8804 # correct ring bond data -205: ok 8805 # correct ring bond data -205: ok 8806 # correct ring bond data -205: ok 8807 # correct ring bond data -205: ok 8808 # correct ring bond data -205: ok 8809 # correct ring bond data -205: ok 8810 # correct ring bond data -205: ok 8811 # correct ring bond data -205: ok 8812 # correct ring bond data -205: ok 8813 # correct ring bond data -205: ok 8814 # correct ring bond data -205: ok 8815 # correct ring bond data -205: ok 8816 # correct ring bond data -205: ok 8817 # correct ring bond data -205: ok 8818 # correct ring bond data -205: ok 8819 # correct ring bond data -205: ok 8820 # SSSR size matches reference -205: ok 8821 # correct SSSR count -205: ok 8822 # ring membership passed -205: ok 8823 # correct SSSR count -205: ok 8824 # ring membership passed -205: ok 8825 # correct SSSR count -205: ok 8826 # ring membership passed -205: ok 8827 # correct SSSR count -205: ok 8828 # ring membership passed -205: ok 8829 # correct SSSR count -205: ok 8830 # ring membership passed -205: ok 8831 # correct SSSR count -205: ok 8832 # ring membership passed -205: ok 8833 # correct SSSR count -205: ok 8834 # ring membership passed -205: ok 8835 # correct SSSR count -205: ok 8836 # ring membership passed -205: ok 8837 # correct SSSR count -205: ok 8838 # ring membership passed -205: ok 8839 # correct SSSR count -205: ok 8840 # ring membership passed -205: ok 8841 # correct SSSR count -205: ok 8842 # ring membership passed -205: ok 8843 # correct SSSR count -205: ok 8844 # ring membership passed -205: ok 8845 # correct SSSR count -205: ok 8846 # ring membership passed -205: ok 8847 # correct SSSR count -205: ok 8848 # ring membership passed -205: ok 8849 # correct SSSR count -205: ok 8850 # ring membership passed -205: ok 8851 # correct SSSR count -205: ok 8852 # ring membership passed -205: ok 8853 # correct SSSR count -205: ok 8854 # ring membership passed -205: ok 8855 # correct SSSR count -205: ok 8856 # ring membership passed -205: ok 8857 # correct SSSR count -205: ok 8858 # ring membership passed -205: ok 8859 # correct SSSR count -205: ok 8860 # ring membership passed -205: ok 8861 # correct SSSR count -205: ok 8862 # ring membership passed -205: ok 8863 # correct SSSR count -205: ok 8864 # ring membership passed -205: ok 8865 # correct SSSR count -205: ok 8866 # ring membership passed -205: ok 8867 # correct SSSR count -205: ok 8868 # ring membership passed -205: ok 8869 # correct SSSR count -205: ok 8870 # ring membership passed -205: ok 8871 # correct SSSR count -205: ok 8872 # ring membership passed -205: ok 8873 # correct SSSR count -205: ok 8874 # ring membership passed -205: ok 8875 # correct SSSR count -205: ok 8876 # ring membership passed -205: ok 8877 # correct SSSR count -205: ok 8878 # ring membership passed -205: ok 8879 # correct ring bond data -205: ok 8880 # correct ring bond data -205: ok 8881 # correct ring bond data -205: ok 8882 # correct ring bond data -205: ok 8883 # correct ring bond data -205: ok 8884 # correct ring bond data -205: ok 8885 # correct ring bond data -205: ok 8886 # correct ring bond data -205: ok 8887 # correct ring bond data -205: ok 8888 # SSSR size matches reference -205: ok 8889 # correct SSSR count -205: ok 8890 # ring membership passed -205: ok 8891 # correct SSSR count -205: ok 8892 # ring membership passed -205: ok 8893 # correct SSSR count -205: ok 8894 # ring membership passed -205: ok 8895 # correct SSSR count -205: ok 8896 # ring membership passed -205: ok 8897 # correct SSSR count -205: ok 8898 # ring membership passed -205: ok 8899 # correct SSSR count -205: ok 8900 # ring membership passed -205: ok 8901 # correct SSSR count -205: ok 8902 # ring membership passed -205: ok 8903 # correct SSSR count -205: ok 8904 # ring membership passed -205: ok 8905 # correct SSSR count -205: ok 8906 # ring membership passed -205: ok 8907 # correct ring bond data -205: ok 8908 # correct ring bond data -205: ok 8909 # correct ring bond data -205: ok 8910 # correct ring bond data -205: ok 8911 # correct ring bond data -205: ok 8912 # correct ring bond data -205: ok 8913 # correct ring bond data -205: ok 8914 # correct ring bond data -205: ok 8915 # correct ring bond data -205: ok 8916 # correct ring bond data -205: ok 8917 # correct ring bond data -205: ok 8918 # correct ring bond data -205: ok 8919 # correct ring bond data -205: ok 8920 # correct ring bond data -205: ok 8921 # correct ring bond data -205: ok 8922 # correct ring bond data -205: ok 8923 # correct ring bond data -205: ok 8924 # correct ring bond data -205: ok 8925 # SSSR size matches reference -205: ok 8926 # correct SSSR count -205: ok 8927 # ring membership passed -205: ok 8928 # correct SSSR count -205: ok 8929 # ring membership passed -205: ok 8930 # correct SSSR count -205: ok 8931 # ring membership passed -205: ok 8932 # correct SSSR count -205: ok 8933 # ring membership passed -205: ok 8934 # correct SSSR count -205: ok 8935 # ring membership passed -205: ok 8936 # correct SSSR count -205: ok 8937 # ring membership passed -205: ok 8938 # correct SSSR count -205: ok 8939 # ring membership passed -205: ok 8940 # correct SSSR count -205: ok 8941 # ring membership passed -205: ok 8942 # correct SSSR count -205: ok 8943 # ring membership passed -205: ok 8944 # correct SSSR count -205: ok 8945 # ring membership passed -205: ok 8946 # correct SSSR count -205: ok 8947 # ring membership passed -205: ok 8948 # correct SSSR count -205: ok 8949 # ring membership passed -205: ok 8950 # correct SSSR count -205: ok 8951 # ring membership passed -205: ok 8952 # correct SSSR count -205: ok 8953 # ring membership passed -205: ok 8954 # correct SSSR count -205: ok 8955 # ring membership passed -205: ok 8956 # correct SSSR count -205: ok 8957 # ring membership passed -205: ok 8958 # correct SSSR count -205: ok 8959 # ring membership passed -205: ok 8960 # correct ring bond data -205: ok 8961 # correct ring bond data -205: ok 8962 # correct ring bond data -205: ok 8963 # correct ring bond data -205: ok 8964 # correct ring bond data -205: ok 8965 # correct ring bond data -205: ok 8966 # correct ring bond data -205: ok 8967 # correct ring bond data -205: ok 8968 # correct ring bond data -205: ok 8969 # correct ring bond data -205: ok 8970 # correct ring bond data -205: ok 8971 # correct ring bond data -205: ok 8972 # correct ring bond data -205: ok 8973 # correct ring bond data -205: ok 8974 # SSSR size matches reference -205: ok 8975 # correct SSSR count -205: ok 8976 # ring membership passed -205: ok 8977 # correct SSSR count -205: ok 8978 # ring membership passed -205: ok 8979 # correct SSSR count -205: ok 8980 # ring membership passed -205: ok 8981 # correct SSSR count -205: ok 8982 # ring membership passed -205: ok 8983 # correct SSSR count -205: ok 8984 # ring membership passed -205: ok 8985 # correct SSSR count -205: ok 8986 # ring membership passed -205: ok 8987 # correct SSSR count -205: ok 8988 # ring membership passed -205: ok 8989 # correct SSSR count -205: ok 8990 # ring membership passed -205: ok 8991 # correct SSSR count -205: ok 8992 # ring membership passed -205: ok 8993 # correct SSSR count -205: ok 8994 # ring membership passed -205: ok 8995 # correct SSSR count -205: ok 8996 # ring membership passed -205: ok 8997 # correct SSSR count -205: ok 8998 # ring membership passed -205: ok 8999 # correct SSSR count -205: ok 9000 # ring membership passed -205: ok 9001 # correct ring bond data -205: ok 9002 # correct ring bond data -205: ok 9003 # correct ring bond data -205: ok 9004 # correct ring bond data -205: ok 9005 # correct ring bond data -205: ok 9006 # correct ring bond data -205: ok 9007 # correct ring bond data -205: ok 9008 # correct ring bond data -205: ok 9009 # correct ring bond data -205: ok 9010 # correct ring bond data -205: ok 9011 # correct ring bond data -205: ok 9012 # correct ring bond data -205: ok 9013 # correct ring bond data -205: ok 9014 # correct ring bond data -205: ok 9015 # SSSR size matches reference -205: ok 9016 # correct SSSR count -205: ok 9017 # ring membership passed -205: ok 9018 # correct SSSR count -205: ok 9019 # ring membership passed -205: ok 9020 # correct SSSR count -205: ok 9021 # ring membership passed -205: ok 9022 # correct SSSR count -205: ok 9023 # ring membership passed -205: ok 9024 # correct SSSR count -205: ok 9025 # ring membership passed -205: ok 9026 # correct SSSR count -205: ok 9027 # ring membership passed -205: ok 9028 # correct SSSR count -205: ok 9029 # ring membership passed -205: ok 9030 # correct SSSR count -205: ok 9031 # ring membership passed -205: ok 9032 # correct SSSR count -205: ok 9033 # ring membership passed -205: ok 9034 # correct SSSR count -205: ok 9035 # ring membership passed -205: ok 9036 # correct SSSR count -205: ok 9037 # ring membership passed -205: ok 9038 # correct SSSR count -205: ok 9039 # ring membership passed -205: ok 9040 # correct SSSR count -205: ok 9041 # ring membership passed -205: ok 9042 # correct SSSR count -205: ok 9043 # ring membership passed -205: ok 9044 # correct ring bond data -205: ok 9045 # correct ring bond data -205: ok 9046 # correct ring bond data -205: ok 9047 # correct ring bond data -205: ok 9048 # correct ring bond data -205: ok 9049 # correct ring bond data -205: ok 9050 # correct ring bond data -205: ok 9051 # correct ring bond data -205: ok 9052 # correct ring bond data -205: ok 9053 # correct ring bond data -205: ok 9054 # correct ring bond data -205: ok 9055 # SSSR size matches reference -205: ok 9056 # correct SSSR count -205: ok 9057 # ring membership passed -205: ok 9058 # correct SSSR count -205: ok 9059 # ring membership passed -205: ok 9060 # correct SSSR count -205: ok 9061 # ring membership passed -205: ok 9062 # correct SSSR count -205: ok 9063 # ring membership passed -205: ok 9064 # correct SSSR count -205: ok 9065 # ring membership passed -205: ok 9066 # correct SSSR count -205: ok 9067 # ring membership passed -205: ok 9068 # correct SSSR count -205: ok 9069 # ring membership passed -205: ok 9070 # correct SSSR count -205: ok 9071 # ring membership passed -205: ok 9072 # correct SSSR count -205: ok 9073 # ring membership passed -205: ok 9074 # correct SSSR count -205: ok 9075 # ring membership passed -205: ok 9076 # correct SSSR count -205: ok 9077 # ring membership passed -205: ok 9078 # correct SSSR count -205: ok 9079 # ring membership passed -205: ok 9080 # correct ring bond data -205: ok 9081 # correct ring bond data -205: ok 9082 # correct ring bond data -205: ok 9083 # correct ring bond data -205: ok 9084 # correct ring bond data -205: ok 9085 # correct ring bond data -205: ok 9086 # correct ring bond data -205: ok 9087 # correct ring bond data -205: ok 9088 # correct ring bond data -205: ok 9089 # correct ring bond data -205: ok 9090 # correct ring bond data -205: ok 9091 # correct ring bond data -205: ok 9092 # correct ring bond data -205: ok 9093 # correct ring bond data -205: ok 9094 # correct ring bond data -205: ok 9095 # correct ring bond data -205: ok 9096 # correct ring bond data -205: ok 9097 # correct ring bond data -205: ok 9098 # correct ring bond data -205: ok 9099 # correct ring bond data -205: ok 9100 # correct ring bond data -205: ok 9101 # correct ring bond data -205: ok 9102 # correct ring bond data -205: ok 9103 # correct ring bond data -205: ok 9104 # correct ring bond data -205: ok 9105 # correct ring bond data -205: ok 9106 # correct ring bond data -205: ok 9107 # correct ring bond data -205: ok 9108 # correct ring bond data -205: ok 9109 # SSSR size matches reference -205: ok 9110 # correct SSSR count -205: ok 9111 # ring membership passed -205: ok 9112 # correct SSSR count -205: ok 9113 # ring membership passed -205: ok 9114 # correct SSSR count -205: ok 9115 # ring membership passed -205: ok 9116 # correct SSSR count -205: ok 9117 # ring membership passed -205: ok 9118 # correct SSSR count -205: ok 9119 # ring membership passed -205: ok 9120 # correct SSSR count -205: ok 9121 # ring membership passed -205: ok 9122 # correct SSSR count -205: ok 9123 # ring membership passed -205: ok 9124 # correct SSSR count -205: ok 9125 # ring membership passed -205: ok 9126 # correct SSSR count -205: ok 9127 # ring membership passed -205: ok 9128 # correct SSSR count -205: ok 9129 # ring membership passed -205: ok 9130 # correct SSSR count -205: ok 9131 # ring membership passed -205: ok 9132 # correct SSSR count -205: ok 9133 # ring membership passed -205: ok 9134 # correct SSSR count -205: ok 9135 # ring membership passed -205: ok 9136 # correct SSSR count -205: ok 9137 # ring membership passed -205: ok 9138 # correct SSSR count -205: ok 9139 # ring membership passed -205: ok 9140 # correct SSSR count -205: ok 9141 # ring membership passed -205: ok 9142 # correct SSSR count -205: ok 9143 # ring membership passed -205: ok 9144 # correct SSSR count -205: ok 9145 # ring membership passed -205: ok 9146 # correct SSSR count -205: ok 9147 # ring membership passed -205: ok 9148 # correct SSSR count -205: ok 9149 # ring membership passed -205: ok 9150 # correct SSSR count -205: ok 9151 # ring membership passed -205: ok 9152 # correct SSSR count -205: ok 9153 # ring membership passed -205: ok 9154 # correct SSSR count -205: ok 9155 # ring membership passed -205: ok 9156 # correct SSSR count -205: ok 9157 # ring membership passed -205: ok 9158 # correct SSSR count -205: ok 9159 # ring membership passed -205: ok 9160 # correct SSSR count -205: ok 9161 # ring membership passed -205: ok 9162 # correct SSSR count -205: ok 9163 # ring membership passed -205: ok 9164 # correct SSSR count -205: ok 9165 # ring membership passed -205: ok 9166 # correct ring bond data -205: ok 9167 # correct ring bond data -205: ok 9168 # correct ring bond data -205: ok 9169 # correct ring bond data -205: ok 9170 # correct ring bond data -205: ok 9171 # correct ring bond data -205: ok 9172 # correct ring bond data -205: ok 9173 # correct ring bond data -205: ok 9174 # correct ring bond data -205: ok 9175 # correct ring bond data -205: ok 9176 # correct ring bond data -205: ok 9177 # correct ring bond data -205: ok 9178 # correct ring bond data -205: ok 9179 # correct ring bond data -205: ok 9180 # correct ring bond data -205: ok 9181 # correct ring bond data -205: ok 9182 # correct ring bond data -205: ok 9183 # correct ring bond data -205: ok 9184 # correct ring bond data -205: ok 9185 # correct ring bond data -205: ok 9186 # correct ring bond data -205: ok 9187 # correct ring bond data -205: ok 9188 # correct ring bond data -205: ok 9189 # correct ring bond data -205: ok 9190 # correct ring bond data -205: ok 9191 # correct ring bond data -205: ok 9192 # correct ring bond data -205: ok 9193 # correct ring bond data -205: ok 9194 # correct ring bond data -205: ok 9195 # correct ring bond data -205: ok 9196 # correct ring bond data -205: ok 9197 # SSSR size matches reference -205: ok 9198 # correct SSSR count -205: ok 9199 # ring membership passed -205: ok 9200 # correct SSSR count -205: ok 9201 # ring membership passed -205: ok 9202 # correct SSSR count -205: ok 9203 # ring membership passed -205: ok 9204 # correct SSSR count -205: ok 9205 # ring membership passed -205: ok 9206 # correct SSSR count -205: ok 9207 # ring membership passed -205: ok 9208 # correct SSSR count -205: ok 9209 # ring membership passed -205: ok 9210 # correct SSSR count -205: ok 9211 # ring membership passed -205: ok 9212 # correct SSSR count -205: ok 9213 # ring membership passed -205: ok 9214 # correct SSSR count -205: ok 9215 # ring membership passed -205: ok 9216 # correct SSSR count -205: ok 9217 # ring membership passed -205: ok 9218 # correct SSSR count -205: ok 9219 # ring membership passed -205: ok 9220 # correct SSSR count -205: ok 9221 # ring membership passed -205: ok 9222 # correct SSSR count -205: ok 9223 # ring membership passed -205: ok 9224 # correct SSSR count -205: ok 9225 # ring membership passed -205: ok 9226 # correct SSSR count -205: ok 9227 # ring membership passed -205: ok 9228 # correct SSSR count -205: ok 9229 # ring membership passed -205: ok 9230 # correct SSSR count -205: ok 9231 # ring membership passed -205: ok 9232 # correct SSSR count -205: ok 9233 # ring membership passed -205: ok 9234 # correct SSSR count -205: ok 9235 # ring membership passed -205: ok 9236 # correct SSSR count -205: ok 9237 # ring membership passed -205: ok 9238 # correct SSSR count -205: ok 9239 # ring membership passed -205: ok 9240 # correct SSSR count -205: ok 9241 # ring membership passed -205: ok 9242 # correct SSSR count -205: ok 9243 # ring membership passed -205: ok 9244 # correct SSSR count -205: ok 9245 # ring membership passed -205: ok 9246 # correct SSSR count -205: ok 9247 # ring membership passed -205: ok 9248 # correct SSSR count -205: ok 9249 # ring membership passed -205: ok 9250 # correct SSSR count -205: ok 9251 # ring membership passed -205: ok 9252 # correct SSSR count -205: ok 9253 # ring membership passed -205: ok 9254 # correct ring bond data -205: ok 9255 # correct ring bond data -205: ok 9256 # correct ring bond data -205: ok 9257 # correct ring bond data -205: ok 9258 # correct ring bond data -205: ok 9259 # correct ring bond data -205: ok 9260 # correct ring bond data -205: ok 9261 # correct ring bond data -205: ok 9262 # correct ring bond data -205: ok 9263 # correct ring bond data -205: ok 9264 # correct ring bond data -205: ok 9265 # correct ring bond data -205: ok 9266 # correct ring bond data -205: ok 9267 # correct ring bond data -205: ok 9268 # correct ring bond data -205: ok 9269 # correct ring bond data -205: ok 9270 # correct ring bond data -205: ok 9271 # correct ring bond data -205: ok 9272 # correct ring bond data -205: ok 9273 # SSSR size matches reference -205: ok 9274 # correct SSSR count -205: ok 9275 # ring membership passed -205: ok 9276 # correct SSSR count -205: ok 9277 # ring membership passed -205: ok 9278 # correct SSSR count -205: ok 9279 # ring membership passed -205: ok 9280 # correct SSSR count -205: ok 9281 # ring membership passed -205: ok 9282 # correct SSSR count -205: ok 9283 # ring membership passed -205: ok 9284 # correct SSSR count -205: ok 9285 # ring membership passed -205: ok 9286 # correct SSSR count -205: ok 9287 # ring membership passed -205: ok 9288 # correct SSSR count -205: ok 9289 # ring membership passed -205: ok 9290 # correct SSSR count -205: ok 9291 # ring membership passed -205: ok 9292 # correct SSSR count -205: ok 9293 # ring membership passed -205: ok 9294 # correct SSSR count -205: ok 9295 # ring membership passed -205: ok 9296 # correct SSSR count -205: ok 9297 # ring membership passed -205: ok 9298 # correct SSSR count -205: ok 9299 # ring membership passed -205: ok 9300 # correct SSSR count -205: ok 9301 # ring membership passed -205: ok 9302 # correct SSSR count -205: ok 9303 # ring membership passed -205: ok 9304 # correct SSSR count -205: ok 9305 # ring membership passed -205: ok 9306 # correct SSSR count -205: ok 9307 # ring membership passed -205: ok 9308 # correct SSSR count -205: ok 9309 # ring membership passed -205: ok 9310 # correct SSSR count -205: ok 9311 # ring membership passed -205: ok 9312 # correct ring bond data -205: ok 9313 # correct ring bond data -205: ok 9314 # correct ring bond data -205: ok 9315 # correct ring bond data -205: ok 9316 # correct ring bond data -205: ok 9317 # correct ring bond data -205: ok 9318 # correct ring bond data -205: ok 9319 # correct ring bond data -205: ok 9320 # correct ring bond data -205: ok 9321 # correct ring bond data -205: ok 9322 # correct ring bond data -205: ok 9323 # correct ring bond data -205: ok 9324 # correct ring bond data -205: ok 9325 # correct ring bond data -205: ok 9326 # correct ring bond data -205: ok 9327 # correct ring bond data -205: ok 9328 # correct ring bond data -205: ok 9329 # correct ring bond data -205: ok 9330 # correct ring bond data -205: ok 9331 # correct ring bond data -205: ok 9332 # correct ring bond data -205: ok 9333 # correct ring bond data -205: ok 9334 # correct ring bond data -205: ok 9335 # correct ring bond data -205: ok 9336 # correct ring bond data -205: ok 9337 # SSSR size matches reference -205: ok 9338 # correct SSSR count -205: ok 9339 # ring membership passed -205: ok 9340 # correct SSSR count -205: ok 9341 # ring membership passed -205: ok 9342 # correct SSSR count -205: ok 9343 # ring membership passed -205: ok 9344 # correct SSSR count -205: ok 9345 # ring membership passed -205: ok 9346 # correct SSSR count -205: ok 9347 # ring membership passed -205: ok 9348 # correct SSSR count -205: ok 9349 # ring membership passed -205: ok 9350 # correct SSSR count -205: ok 9351 # ring membership passed -205: ok 9352 # correct SSSR count -205: ok 9353 # ring membership passed -205: ok 9354 # correct SSSR count -205: ok 9355 # ring membership passed -205: ok 9356 # correct SSSR count -205: ok 9357 # ring membership passed -205: ok 9358 # correct SSSR count -205: ok 9359 # ring membership passed -205: ok 9360 # correct SSSR count -205: ok 9361 # ring membership passed -205: ok 9362 # correct SSSR count -205: ok 9363 # ring membership passed -205: ok 9364 # correct SSSR count -205: ok 9365 # ring membership passed -205: ok 9366 # correct SSSR count -205: ok 9367 # ring membership passed -205: ok 9368 # correct SSSR count -205: ok 9369 # ring membership passed -205: ok 9370 # correct SSSR count -205: ok 9371 # ring membership passed -205: ok 9372 # correct SSSR count -205: ok 9373 # ring membership passed -205: ok 9374 # correct SSSR count -205: ok 9375 # ring membership passed -205: ok 9376 # correct SSSR count -205: ok 9377 # ring membership passed -205: ok 9378 # correct SSSR count -205: ok 9379 # ring membership passed -205: ok 9380 # correct SSSR count -205: ok 9381 # ring membership passed -205: ok 9382 # correct ring bond data -205: ok 9383 # correct ring bond data -205: ok 9384 # correct ring bond data -205: ok 9385 # correct ring bond data -205: ok 9386 # correct ring bond data -205: ok 9387 # correct ring bond data -205: ok 9388 # correct ring bond data -205: ok 9389 # correct ring bond data -205: ok 9390 # correct ring bond data -205: ok 9391 # correct ring bond data -205: ok 9392 # correct ring bond data -205: ok 9393 # correct ring bond data -205: ok 9394 # correct ring bond data -205: ok 9395 # correct ring bond data -205: ok 9396 # correct ring bond data -205: ok 9397 # correct ring bond data -205: ok 9398 # correct ring bond data -205: ok 9399 # correct ring bond data -205: ok 9400 # SSSR size matches reference -205: ok 9401 # correct SSSR count -205: ok 9402 # ring membership passed -205: ok 9403 # correct SSSR count -205: ok 9404 # ring membership passed -205: ok 9405 # correct SSSR count -205: ok 9406 # ring membership passed -205: ok 9407 # correct SSSR count -205: ok 9408 # ring membership passed -205: ok 9409 # correct SSSR count -205: ok 9410 # ring membership passed -205: ok 9411 # correct SSSR count -205: ok 9412 # ring membership passed -205: ok 9413 # correct SSSR count -205: ok 9414 # ring membership passed -205: ok 9415 # correct SSSR count -205: ok 9416 # ring membership passed -205: ok 9417 # correct SSSR count -205: ok 9418 # ring membership passed -205: ok 9419 # correct SSSR count -205: ok 9420 # ring membership passed -205: ok 9421 # correct SSSR count -205: ok 9422 # ring membership passed -205: ok 9423 # correct SSSR count -205: ok 9424 # ring membership passed -205: ok 9425 # correct SSSR count -205: ok 9426 # ring membership passed -205: ok 9427 # correct SSSR count -205: ok 9428 # ring membership passed -205: ok 9429 # correct SSSR count -205: ok 9430 # ring membership passed -205: ok 9431 # correct SSSR count -205: ok 9432 # ring membership passed -205: ok 9433 # correct SSSR count -205: ok 9434 # ring membership passed -205: ok 9435 # correct ring bond data -205: ok 9436 # correct ring bond data -205: ok 9437 # correct ring bond data -205: ok 9438 # correct ring bond data -205: ok 9439 # correct ring bond data -205: ok 9440 # correct ring bond data -205: ok 9441 # correct ring bond data -205: ok 9442 # correct ring bond data -205: ok 9443 # correct ring bond data -205: ok 9444 # correct ring bond data -205: ok 9445 # correct ring bond data -205: ok 9446 # correct ring bond data -205: ok 9447 # correct ring bond data -205: ok 9448 # correct ring bond data -205: ok 9449 # correct ring bond data -205: ok 9450 # correct ring bond data -205: ok 9451 # correct ring bond data -205: ok 9452 # correct ring bond data -205: ok 9453 # correct ring bond data -205: ok 9454 # correct ring bond data -205: ok 9455 # correct ring bond data -205: ok 9456 # correct ring bond data -205: ok 9457 # correct ring bond data -205: ok 9458 # correct ring bond data -205: ok 9459 # correct ring bond data -205: ok 9460 # correct ring bond data -205: ok 9461 # correct ring bond data -205: ok 9462 # SSSR size matches reference -205: ok 9463 # correct SSSR count -205: ok 9464 # ring membership passed -205: ok 9465 # correct SSSR count -205: ok 9466 # ring membership passed -205: ok 9467 # correct SSSR count -205: ok 9468 # ring membership passed -205: ok 9469 # correct SSSR count -205: ok 9470 # ring membership passed -205: ok 9471 # correct SSSR count -205: ok 9472 # ring membership passed -205: ok 9473 # correct SSSR count -205: ok 9474 # ring membership passed -205: ok 9475 # correct SSSR count -205: ok 9476 # ring membership passed -205: ok 9477 # correct SSSR count -205: ok 9478 # ring membership passed -205: ok 9479 # correct SSSR count -205: ok 9480 # ring membership passed -205: ok 9481 # correct SSSR count -205: ok 9482 # ring membership passed -205: ok 9483 # correct SSSR count -205: ok 9484 # ring membership passed -205: ok 9485 # correct SSSR count -205: ok 9486 # ring membership passed -205: ok 9487 # correct SSSR count -205: ok 9488 # ring membership passed -205: ok 9489 # correct SSSR count -205: ok 9490 # ring membership passed -205: ok 9491 # correct SSSR count -205: ok 9492 # ring membership passed -205: ok 9493 # correct SSSR count -205: ok 9494 # ring membership passed -205: ok 9495 # correct SSSR count -205: ok 9496 # ring membership passed -205: ok 9497 # correct SSSR count -205: ok 9498 # ring membership passed -205: ok 9499 # correct SSSR count -205: ok 9500 # ring membership passed -205: ok 9501 # correct SSSR count -205: ok 9502 # ring membership passed -205: ok 9503 # correct SSSR count -205: ok 9504 # ring membership passed -205: ok 9505 # correct SSSR count -205: ok 9506 # ring membership passed -205: ok 9507 # correct SSSR count -205: ok 9508 # ring membership passed -205: ok 9509 # correct SSSR count -205: ok 9510 # ring membership passed -205: ok 9511 # correct SSSR count -205: ok 9512 # ring membership passed -205: ok 9513 # correct ring bond data -205: ok 9514 # correct ring bond data -205: ok 9515 # correct ring bond data -205: ok 9516 # correct ring bond data -205: ok 9517 # correct ring bond data -205: ok 9518 # correct ring bond data -205: ok 9519 # correct ring bond data -205: ok 9520 # correct ring bond data -205: ok 9521 # correct ring bond data -205: ok 9522 # correct ring bond data -205: ok 9523 # correct ring bond data -205: ok 9524 # correct ring bond data -205: ok 9525 # correct ring bond data -205: ok 9526 # correct ring bond data -205: ok 9527 # correct ring bond data -205: ok 9528 # correct ring bond data -205: ok 9529 # correct ring bond data -205: ok 9530 # correct ring bond data -205: ok 9531 # correct ring bond data -205: ok 9532 # correct ring bond data -205: ok 9533 # correct ring bond data -205: ok 9534 # correct ring bond data -205: ok 9535 # correct ring bond data -205: ok 9536 # correct ring bond data -205: ok 9537 # SSSR size matches reference -205: ok 9538 # correct SSSR count -205: ok 9539 # ring membership passed -205: ok 9540 # correct SSSR count -205: ok 9541 # ring membership passed -205: ok 9542 # correct SSSR count -205: ok 9543 # ring membership passed -205: ok 9544 # correct SSSR count -205: ok 9545 # ring membership passed -205: ok 9546 # correct SSSR count -205: ok 9547 # ring membership passed -205: ok 9548 # correct SSSR count -205: ok 9549 # ring membership passed -205: ok 9550 # correct SSSR count -205: ok 9551 # ring membership passed -205: ok 9552 # correct SSSR count -205: ok 9553 # ring membership passed -205: ok 9554 # correct SSSR count -205: ok 9555 # ring membership passed -205: ok 9556 # correct SSSR count -205: ok 9557 # ring membership passed -205: ok 9558 # correct SSSR count -205: ok 9559 # ring membership passed -205: ok 9560 # correct SSSR count -205: ok 9561 # ring membership passed -205: ok 9562 # correct SSSR count -205: ok 9563 # ring membership passed -205: ok 9564 # correct SSSR count -205: ok 9565 # ring membership passed -205: ok 9566 # correct SSSR count -205: ok 9567 # ring membership passed -205: ok 9568 # correct SSSR count -205: ok 9569 # ring membership passed -205: ok 9570 # correct SSSR count -205: ok 9571 # ring membership passed -205: ok 9572 # correct SSSR count -205: ok 9573 # ring membership passed -205: ok 9574 # correct SSSR count -205: ok 9575 # ring membership passed -205: ok 9576 # correct SSSR count -205: ok 9577 # ring membership passed -205: ok 9578 # correct SSSR count -205: ok 9579 # ring membership passed -205: ok 9580 # correct SSSR count -205: ok 9581 # ring membership passed -205: ok 9582 # correct SSSR count -205: ok 9583 # ring membership passed -205: ok 9584 # correct ring bond data -205: ok 9585 # correct ring bond data -205: ok 9586 # correct ring bond data -205: ok 9587 # correct ring bond data -205: ok 9588 # correct ring bond data -205: ok 9589 # correct ring bond data -205: ok 9590 # correct ring bond data -205: ok 9591 # correct ring bond data -205: ok 9592 # correct ring bond data -205: ok 9593 # correct ring bond data -205: ok 9594 # correct ring bond data -205: ok 9595 # correct ring bond data -205: ok 9596 # correct ring bond data -205: ok 9597 # correct ring bond data -205: ok 9598 # correct ring bond data -205: ok 9599 # correct ring bond data -205: ok 9600 # correct ring bond data -205: ok 9601 # correct ring bond data -205: ok 9602 # correct ring bond data -205: ok 9603 # correct ring bond data -205: ok 9604 # correct ring bond data -205: ok 9605 # correct ring bond data -205: ok 9606 # correct ring bond data -205: ok 9607 # correct ring bond data -205: ok 9608 # SSSR size matches reference -205: ok 9609 # correct SSSR count -205: ok 9610 # ring membership passed -205: ok 9611 # correct SSSR count -205: ok 9612 # ring membership passed -205: ok 9613 # correct SSSR count -205: ok 9614 # ring membership passed -205: ok 9615 # correct SSSR count -205: ok 9616 # ring membership passed -205: ok 9617 # correct SSSR count -205: ok 9618 # ring membership passed -205: ok 9619 # correct SSSR count -205: ok 9620 # ring membership passed -205: ok 9621 # correct SSSR count -205: ok 9622 # ring membership passed -205: ok 9623 # correct SSSR count -205: ok 9624 # ring membership passed -205: ok 9625 # correct SSSR count -205: ok 9626 # ring membership passed -205: ok 9627 # correct SSSR count -205: ok 9628 # ring membership passed -205: ok 9629 # correct SSSR count -205: ok 9630 # ring membership passed -205: ok 9631 # correct SSSR count -205: ok 9632 # ring membership passed -205: ok 9633 # correct SSSR count -205: ok 9634 # ring membership passed -205: ok 9635 # correct SSSR count -205: ok 9636 # ring membership passed -205: ok 9637 # correct SSSR count -205: ok 9638 # ring membership passed -205: ok 9639 # correct SSSR count -205: ok 9640 # ring membership passed -205: ok 9641 # correct SSSR count -205: ok 9642 # ring membership passed -205: ok 9643 # correct SSSR count -205: ok 9644 # ring membership passed -205: ok 9645 # correct SSSR count -205: ok 9646 # ring membership passed -205: ok 9647 # correct SSSR count -205: ok 9648 # ring membership passed -205: ok 9649 # correct SSSR count -205: ok 9650 # ring membership passed -205: ok 9651 # correct SSSR count -205: ok 9652 # ring membership passed -205: ok 9653 # correct ring bond data -205: ok 9654 # correct ring bond data -205: ok 9655 # correct ring bond data -205: ok 9656 # correct ring bond data -205: ok 9657 # correct ring bond data -205: ok 9658 # correct ring bond data -205: ok 9659 # correct ring bond data -205: ok 9660 # correct ring bond data -205: ok 9661 # correct ring bond data -205: ok 9662 # correct ring bond data -205: ok 9663 # correct ring bond data -205: ok 9664 # correct ring bond data -205: ok 9665 # correct ring bond data -205: ok 9666 # correct ring bond data -205: ok 9667 # correct ring bond data -205: ok 9668 # correct ring bond data -205: ok 9669 # correct ring bond data -205: ok 9670 # correct ring bond data -205: ok 9671 # correct ring bond data -205: ok 9672 # correct ring bond data -205: ok 9673 # correct ring bond data -205: ok 9674 # correct ring bond data -205: ok 9675 # correct ring bond data -205: ok 9676 # correct ring bond data -205: ok 9677 # correct ring bond data -205: ok 9678 # correct ring bond data -205: ok 9679 # correct ring bond data -205: ok 9680 # correct ring bond data -205: ok 9681 # correct ring bond data -205: ok 9682 # SSSR size matches reference -205: ok 9683 # correct SSSR count -205: ok 9684 # ring membership passed -205: ok 9685 # correct SSSR count -205: ok 9686 # ring membership passed -205: ok 9687 # correct SSSR count -205: ok 9688 # ring membership passed -205: ok 9689 # correct SSSR count -205: ok 9690 # ring membership passed -205: ok 9691 # correct SSSR count -205: ok 9692 # ring membership passed -205: ok 9693 # correct SSSR count -205: ok 9694 # ring membership passed -205: ok 9695 # correct SSSR count -205: ok 9696 # ring membership passed -205: ok 9697 # correct SSSR count -205: ok 9698 # ring membership passed -205: ok 9699 # correct SSSR count -205: ok 9700 # ring membership passed -205: ok 9701 # correct SSSR count -205: ok 9702 # ring membership passed -205: ok 9703 # correct SSSR count -205: ok 9704 # ring membership passed -205: ok 9705 # correct SSSR count -205: ok 9706 # ring membership passed -205: ok 9707 # correct SSSR count -205: ok 9708 # ring membership passed -205: ok 9709 # correct SSSR count -205: ok 9710 # ring membership passed -205: ok 9711 # correct SSSR count -205: ok 9712 # ring membership passed -205: ok 9713 # correct SSSR count -205: ok 9714 # ring membership passed -205: ok 9715 # correct SSSR count -205: ok 9716 # ring membership passed -205: ok 9717 # correct SSSR count -205: ok 9718 # ring membership passed -205: ok 9719 # correct SSSR count -205: ok 9720 # ring membership passed -205: ok 9721 # correct SSSR count -205: ok 9722 # ring membership passed -205: ok 9723 # correct SSSR count -205: ok 9724 # ring membership passed -205: ok 9725 # correct SSSR count -205: ok 9726 # ring membership passed -205: ok 9727 # correct SSSR count -205: ok 9728 # ring membership passed -205: ok 9729 # correct SSSR count -205: ok 9730 # ring membership passed -205: ok 9731 # correct SSSR count -205: ok 9732 # ring membership passed -205: ok 9733 # correct SSSR count -205: ok 9734 # ring membership passed -205: ok 9735 # correct SSSR count -205: ok 9736 # ring membership passed -205: ok 9737 # correct ring bond data -205: ok 9738 # correct ring bond data -205: ok 9739 # correct ring bond data -205: ok 9740 # correct ring bond data -205: ok 9741 # correct ring bond data -205: ok 9742 # correct ring bond data -205: ok 9743 # correct ring bond data -205: ok 9744 # correct ring bond data -205: ok 9745 # correct ring bond data -205: ok 9746 # correct ring bond data -205: ok 9747 # correct ring bond data -205: ok 9748 # correct ring bond data -205: ok 9749 # correct ring bond data -205: ok 9750 # correct ring bond data -205: ok 9751 # correct ring bond data -205: ok 9752 # correct ring bond data -205: ok 9753 # correct ring bond data -205: ok 9754 # correct ring bond data -205: ok 9755 # correct ring bond data -205: ok 9756 # correct ring bond data -205: ok 9757 # correct ring bond data -205: ok 9758 # correct ring bond data -205: ok 9759 # correct ring bond data -205: ok 9760 # correct ring bond data -205: ok 9761 # correct ring bond data -205: ok 9762 # correct ring bond data -205: ok 9763 # correct ring bond data -205: ok 9764 # correct ring bond data -205: ok 9765 # correct ring bond data -205: ok 9766 # SSSR size matches reference -205: ok 9767 # correct SSSR count -205: ok 9768 # ring membership passed -205: ok 9769 # correct SSSR count -205: ok 9770 # ring membership passed -205: ok 9771 # correct SSSR count -205: ok 9772 # ring membership passed -205: ok 9773 # correct SSSR count -205: ok 9774 # ring membership passed -205: ok 9775 # correct SSSR count -205: ok 9776 # ring membership passed -205: ok 9777 # correct SSSR count -205: ok 9778 # ring membership passed -205: ok 9779 # correct SSSR count -205: ok 9780 # ring membership passed -205: ok 9781 # correct SSSR count -205: ok 9782 # ring membership passed -205: ok 9783 # correct SSSR count -205: ok 9784 # ring membership passed -205: ok 9785 # correct SSSR count -205: ok 9786 # ring membership passed -205: ok 9787 # correct SSSR count -205: ok 9788 # ring membership passed -205: ok 9789 # correct SSSR count -205: ok 9790 # ring membership passed -205: ok 9791 # correct SSSR count -205: ok 9792 # ring membership passed -205: ok 9793 # correct SSSR count -205: ok 9794 # ring membership passed -205: ok 9795 # correct SSSR count -205: ok 9796 # ring membership passed -205: ok 9797 # correct SSSR count -205: ok 9798 # ring membership passed -205: ok 9799 # correct SSSR count -205: ok 9800 # ring membership passed -205: ok 9801 # correct SSSR count -205: ok 9802 # ring membership passed -205: ok 9803 # correct SSSR count -205: ok 9804 # ring membership passed -205: ok 9805 # correct SSSR count -205: ok 9806 # ring membership passed -205: ok 9807 # correct SSSR count -205: ok 9808 # ring membership passed -205: ok 9809 # correct SSSR count -205: ok 9810 # ring membership passed -205: ok 9811 # correct SSSR count -205: ok 9812 # ring membership passed -205: ok 9813 # correct SSSR count -205: ok 9814 # ring membership passed -205: ok 9815 # correct SSSR count -205: ok 9816 # ring membership passed -205: ok 9817 # correct SSSR count -205: ok 9818 # ring membership passed -205: ok 9819 # correct SSSR count -205: ok 9820 # ring membership passed -205: ok 9821 # correct ring bond data -205: ok 9822 # correct ring bond data -205: ok 9823 # correct ring bond data -205: ok 9824 # correct ring bond data -205: ok 9825 # correct ring bond data -205: ok 9826 # correct ring bond data -205: ok 9827 # correct ring bond data -205: ok 9828 # correct ring bond data -205: ok 9829 # correct ring bond data -205: ok 9830 # correct ring bond data -205: ok 9831 # correct ring bond data -205: ok 9832 # correct ring bond data -205: ok 9833 # correct ring bond data -205: ok 9834 # correct ring bond data -205: ok 9835 # correct ring bond data -205: ok 9836 # correct ring bond data -205: ok 9837 # correct ring bond data -205: ok 9838 # SSSR size matches reference -205: ok 9839 # correct SSSR count -205: ok 9840 # ring membership passed -205: ok 9841 # correct SSSR count -205: ok 9842 # ring membership passed -205: ok 9843 # correct SSSR count -205: ok 9844 # ring membership passed -205: ok 9845 # correct SSSR count -205: ok 9846 # ring membership passed -205: ok 9847 # correct SSSR count -205: ok 9848 # ring membership passed -205: ok 9849 # correct SSSR count -205: ok 9850 # ring membership passed -205: ok 9851 # correct SSSR count -205: ok 9852 # ring membership passed -205: ok 9853 # correct SSSR count -205: ok 9854 # ring membership passed -205: ok 9855 # correct SSSR count -205: ok 9856 # ring membership passed -205: ok 9857 # correct SSSR count -205: ok 9858 # ring membership passed -205: ok 9859 # correct SSSR count -205: ok 9860 # ring membership passed -205: ok 9861 # correct SSSR count -205: ok 9862 # ring membership passed -205: ok 9863 # correct SSSR count -205: ok 9864 # ring membership passed -205: ok 9865 # correct SSSR count -205: ok 9866 # ring membership passed -205: ok 9867 # correct SSSR count -205: ok 9868 # ring membership passed -205: ok 9869 # correct SSSR count -205: ok 9870 # ring membership passed -205: ok 9871 # correct ring bond data -205: ok 9872 # correct ring bond data -205: ok 9873 # correct ring bond data -205: ok 9874 # correct ring bond data -205: ok 9875 # correct ring bond data -205: ok 9876 # correct ring bond data -205: ok 9877 # correct ring bond data -205: ok 9878 # correct ring bond data -205: ok 9879 # correct ring bond data -205: ok 9880 # correct ring bond data -205: ok 9881 # correct ring bond data -205: ok 9882 # correct ring bond data -205: ok 9883 # correct ring bond data -205: ok 9884 # correct ring bond data -205: ok 9885 # correct ring bond data -205: ok 9886 # correct ring bond data -205: ok 9887 # correct ring bond data -205: ok 9888 # correct ring bond data -205: ok 9889 # SSSR size matches reference -205: ok 9890 # correct SSSR count -205: ok 9891 # ring membership passed -205: ok 9892 # correct SSSR count -205: ok 9893 # ring membership passed -205: ok 9894 # correct SSSR count -205: ok 9895 # ring membership passed -205: ok 9896 # correct SSSR count -205: ok 9897 # ring membership passed -205: ok 9898 # correct SSSR count -205: ok 9899 # ring membership passed -205: ok 9900 # correct SSSR count -205: ok 9901 # ring membership passed -205: ok 9902 # correct SSSR count -205: ok 9903 # ring membership passed -205: ok 9904 # correct SSSR count -205: ok 9905 # ring membership passed -205: ok 9906 # correct SSSR count -205: ok 9907 # ring membership passed -205: ok 9908 # correct SSSR count -205: ok 9909 # ring membership passed -205: ok 9910 # correct SSSR count -205: ok 9911 # ring membership passed -205: ok 9912 # correct SSSR count -205: ok 9913 # ring membership passed -205: ok 9914 # correct SSSR count -205: ok 9915 # ring membership passed -205: ok 9916 # correct SSSR count -205: ok 9917 # ring membership passed -205: ok 9918 # correct SSSR count -205: ok 9919 # ring membership passed -205: ok 9920 # correct SSSR count -205: ok 9921 # ring membership passed -205: ok 9922 # correct SSSR count -205: ok 9923 # ring membership passed -205: ok 9924 # correct SSSR count -205: ok 9925 # ring membership passed -205: ok 9926 # correct ring bond data -205: ok 9927 # correct ring bond data -205: ok 9928 # correct ring bond data -205: ok 9929 # correct ring bond data -205: ok 9930 # correct ring bond data -205: ok 9931 # correct ring bond data -205: ok 9932 # correct ring bond data -205: ok 9933 # correct ring bond data -205: ok 9934 # correct ring bond data -205: ok 9935 # correct ring bond data -205: ok 9936 # correct ring bond data -205: ok 9937 # correct ring bond data -205: ok 9938 # correct ring bond data -205: ok 9939 # correct ring bond data -205: ok 9940 # correct ring bond data -205: ok 9941 # correct ring bond data -205: ok 9942 # correct ring bond data -205: ok 9943 # correct ring bond data -205: ok 9944 # SSSR size matches reference -205: ok 9945 # correct SSSR count -205: ok 9946 # ring membership passed -205: ok 9947 # correct SSSR count -205: ok 9948 # ring membership passed -205: ok 9949 # correct SSSR count -205: ok 9950 # ring membership passed -205: ok 9951 # correct SSSR count -205: ok 9952 # ring membership passed -205: ok 9953 # correct SSSR count -205: ok 9954 # ring membership passed -205: ok 9955 # correct SSSR count -205: ok 9956 # ring membership passed -205: ok 9957 # correct SSSR count -205: ok 9958 # ring membership passed -205: ok 9959 # correct SSSR count -205: ok 9960 # ring membership passed -205: ok 9961 # correct SSSR count -205: ok 9962 # ring membership passed -205: ok 9963 # correct SSSR count -205: ok 9964 # ring membership passed -205: ok 9965 # correct SSSR count -205: ok 9966 # ring membership passed -205: ok 9967 # correct SSSR count -205: ok 9968 # ring membership passed -205: ok 9969 # correct SSSR count -205: ok 9970 # ring membership passed -205: ok 9971 # correct SSSR count -205: ok 9972 # ring membership passed -205: ok 9973 # correct SSSR count -205: ok 9974 # ring membership passed -205: ok 9975 # correct SSSR count -205: ok 9976 # ring membership passed -205: ok 9977 # correct SSSR count -205: ok 9978 # ring membership passed -205: ok 9979 # correct SSSR count -205: ok 9980 # ring membership passed -205: ok 9981 # correct ring bond data -205: ok 9982 # correct ring bond data -205: ok 9983 # correct ring bond data -205: ok 9984 # correct ring bond data -205: ok 9985 # correct ring bond data -205: ok 9986 # correct ring bond data -205: ok 9987 # correct ring bond data -205: ok 9988 # correct ring bond data -205: ok 9989 # correct ring bond data -205: ok 9990 # correct ring bond data -205: ok 9991 # correct ring bond data -205: ok 9992 # correct ring bond data -205: ok 9993 # correct ring bond data -205: ok 9994 # correct ring bond data -205: ok 9995 # correct ring bond data -205: ok 9996 # correct ring bond data -205: ok 9997 # correct ring bond data -205: ok 9998 # correct ring bond data -205: ok 9999 # SSSR size matches reference -205: ok 10000 # correct SSSR count -205: ok 10001 # ring membership passed -205: ok 10002 # correct SSSR count -205: ok 10003 # ring membership passed -205: ok 10004 # correct SSSR count -205: ok 10005 # ring membership passed -205: ok 10006 # correct SSSR count -205: ok 10007 # ring membership passed -205: ok 10008 # correct SSSR count -205: ok 10009 # ring membership passed -205: ok 10010 # correct SSSR count -205: ok 10011 # ring membership passed -205: ok 10012 # correct SSSR count -205: ok 10013 # ring membership passed -205: ok 10014 # correct SSSR count -205: ok 10015 # ring membership passed -205: ok 10016 # correct SSSR count -205: ok 10017 # ring membership passed -205: ok 10018 # correct SSSR count -205: ok 10019 # ring membership passed -205: ok 10020 # correct SSSR count -205: ok 10021 # ring membership passed -205: ok 10022 # correct SSSR count -205: ok 10023 # ring membership passed -205: ok 10024 # correct SSSR count -205: ok 10025 # ring membership passed -205: ok 10026 # correct SSSR count -205: ok 10027 # ring membership passed -205: ok 10028 # correct SSSR count -205: ok 10029 # ring membership passed -205: ok 10030 # correct SSSR count -205: ok 10031 # ring membership passed -205: ok 10032 # correct SSSR count -205: ok 10033 # ring membership passed -205: ok 10034 # correct SSSR count -205: ok 10035 # ring membership passed -205: ok 10036 # correct ring bond data -205: ok 10037 # correct ring bond data -205: ok 10038 # correct ring bond data -205: ok 10039 # correct ring bond data -205: ok 10040 # correct ring bond data -205: ok 10041 # correct ring bond data -205: ok 10042 # correct ring bond data -205: ok 10043 # correct ring bond data -205: ok 10044 # correct ring bond data -205: ok 10045 # correct ring bond data -205: ok 10046 # correct ring bond data -205: ok 10047 # correct ring bond data -205: ok 10048 # correct ring bond data -205: ok 10049 # correct ring bond data -205: ok 10050 # correct ring bond data -205: ok 10051 # correct ring bond data -205: ok 10052 # correct ring bond data -205: ok 10053 # correct ring bond data -205: ok 10054 # correct ring bond data -205: ok 10055 # correct ring bond data -205: ok 10056 # correct ring bond data -205: ok 10057 # correct ring bond data -205: ok 10058 # correct ring bond data -205: ok 10059 # correct ring bond data -205: ok 10060 # correct ring bond data -205: ok 10061 # correct ring bond data -205: ok 10062 # correct ring bond data -205: ok 10063 # correct ring bond data -205: ok 10064 # correct ring bond data -205: ok 10065 # correct ring bond data -205: ok 10066 # correct ring bond data -205: ok 10067 # SSSR size matches reference -205: ok 10068 # correct SSSR count -205: ok 10069 # ring membership passed -205: ok 10070 # correct SSSR count -205: ok 10071 # ring membership passed -205: ok 10072 # correct SSSR count -205: ok 10073 # ring membership passed -205: ok 10074 # correct SSSR count -205: ok 10075 # ring membership passed -205: ok 10076 # correct SSSR count -205: ok 10077 # ring membership passed -205: ok 10078 # correct SSSR count -205: ok 10079 # ring membership passed -205: ok 10080 # correct SSSR count -205: ok 10081 # ring membership passed -205: ok 10082 # correct SSSR count -205: ok 10083 # ring membership passed -205: ok 10084 # correct SSSR count -205: ok 10085 # ring membership passed -205: ok 10086 # correct SSSR count -205: ok 10087 # ring membership passed -205: ok 10088 # correct SSSR count -205: ok 10089 # ring membership passed -205: ok 10090 # correct SSSR count -205: ok 10091 # ring membership passed -205: ok 10092 # correct SSSR count -205: ok 10093 # ring membership passed -205: ok 10094 # correct SSSR count -205: ok 10095 # ring membership passed -205: ok 10096 # correct SSSR count -205: ok 10097 # ring membership passed -205: ok 10098 # correct SSSR count -205: ok 10099 # ring membership passed -205: ok 10100 # correct SSSR count -205: ok 10101 # ring membership passed -205: ok 10102 # correct SSSR count -205: ok 10103 # ring membership passed -205: ok 10104 # correct SSSR count -205: ok 10105 # ring membership passed -205: ok 10106 # correct SSSR count -205: ok 10107 # ring membership passed -205: ok 10108 # correct SSSR count -205: ok 10109 # ring membership passed -205: ok 10110 # correct SSSR count -205: ok 10111 # ring membership passed -205: ok 10112 # correct SSSR count -205: ok 10113 # ring membership passed -205: ok 10114 # correct SSSR count -205: ok 10115 # ring membership passed -205: ok 10116 # correct SSSR count -205: ok 10117 # ring membership passed -205: ok 10118 # correct SSSR count -205: ok 10119 # ring membership passed -205: ok 10120 # correct SSSR count -205: ok 10121 # ring membership passed -205: ok 10122 # correct SSSR count -205: ok 10123 # ring membership passed -205: ok 10124 # correct ring bond data -205: ok 10125 # correct ring bond data -205: ok 10126 # correct ring bond data -205: ok 10127 # correct ring bond data -205: ok 10128 # correct ring bond data -205: ok 10129 # correct ring bond data -205: ok 10130 # correct ring bond data -205: ok 10131 # correct ring bond data -205: ok 10132 # correct ring bond data -205: ok 10133 # correct ring bond data -205: ok 10134 # SSSR size matches reference -205: ok 10135 # correct SSSR count -205: ok 10136 # ring membership passed -205: ok 10137 # correct SSSR count -205: ok 10138 # ring membership passed -205: ok 10139 # correct SSSR count -205: ok 10140 # ring membership passed -205: ok 10141 # correct SSSR count -205: ok 10142 # ring membership passed -205: ok 10143 # correct SSSR count -205: ok 10144 # ring membership passed -205: ok 10145 # correct SSSR count -205: ok 10146 # ring membership passed -205: ok 10147 # correct SSSR count -205: ok 10148 # ring membership passed -205: ok 10149 # correct SSSR count -205: ok 10150 # ring membership passed -205: ok 10151 # correct SSSR count -205: ok 10152 # ring membership passed -205: ok 10153 # correct SSSR count -205: ok 10154 # ring membership passed -205: ok 10155 # correct ring bond data -205: ok 10156 # correct ring bond data -205: ok 10157 # correct ring bond data -205: ok 10158 # correct ring bond data -205: ok 10159 # correct ring bond data -205: ok 10160 # correct ring bond data -205: ok 10161 # correct ring bond data -205: ok 10162 # correct ring bond data -205: ok 10163 # correct ring bond data -205: ok 10164 # correct ring bond data -205: ok 10165 # correct ring bond data -205: ok 10166 # correct ring bond data -205: ok 10167 # correct ring bond data -205: ok 10168 # correct ring bond data -205: ok 10169 # correct ring bond data -205: ok 10170 # correct ring bond data -205: ok 10171 # correct ring bond data -205: ok 10172 # correct ring bond data -205: ok 10173 # correct ring bond data -205: ok 10174 # correct ring bond data -205: ok 10175 # SSSR size matches reference -205: ok 10176 # correct SSSR count -205: ok 10177 # ring membership passed -205: ok 10178 # correct SSSR count -205: ok 10179 # ring membership passed -205: ok 10180 # correct SSSR count -205: ok 10181 # ring membership passed -205: ok 10182 # correct SSSR count -205: ok 10183 # ring membership passed -205: ok 10184 # correct SSSR count -205: ok 10185 # ring membership passed -205: ok 10186 # correct SSSR count -205: ok 10187 # ring membership passed -205: ok 10188 # correct SSSR count -205: ok 10189 # ring membership passed -205: ok 10190 # correct SSSR count -205: ok 10191 # ring membership passed -205: ok 10192 # correct SSSR count -205: ok 10193 # ring membership passed -205: ok 10194 # correct SSSR count -205: ok 10195 # ring membership passed -205: ok 10196 # correct SSSR count -205: ok 10197 # ring membership passed -205: ok 10198 # correct SSSR count -205: ok 10199 # ring membership passed -205: ok 10200 # correct SSSR count -205: ok 10201 # ring membership passed -205: ok 10202 # correct SSSR count -205: ok 10203 # ring membership passed -205: ok 10204 # correct SSSR count -205: ok 10205 # ring membership passed -205: ok 10206 # correct SSSR count -205: ok 10207 # ring membership passed -205: ok 10208 # correct SSSR count -205: ok 10209 # ring membership passed -205: ok 10210 # correct SSSR count -205: ok 10211 # ring membership passed -205: ok 10212 # correct SSSR count -205: ok 10213 # ring membership passed -205: ok 10214 # correct SSSR count -205: ok 10215 # ring membership passed -205: ok 10216 # correct ring bond data -205: ok 10217 # correct ring bond data -205: ok 10218 # correct ring bond data -205: ok 10219 # correct ring bond data -205: ok 10220 # correct ring bond data -205: ok 10221 # correct ring bond data -205: ok 10222 # correct ring bond data -205: ok 10223 # correct ring bond data -205: ok 10224 # correct ring bond data -205: ok 10225 # correct ring bond data -205: ok 10226 # correct ring bond data -205: ok 10227 # correct ring bond data -205: ok 10228 # correct ring bond data -205: ok 10229 # correct ring bond data -205: ok 10230 # correct ring bond data -205: ok 10231 # correct ring bond data -205: ok 10232 # correct ring bond data -205: ok 10233 # correct ring bond data -205: ok 10234 # correct ring bond data -205: ok 10235 # correct ring bond data -205: ok 10236 # correct ring bond data -205: ok 10237 # correct ring bond data -205: ok 10238 # correct ring bond data -205: ok 10239 # correct ring bond data -205: ok 10240 # correct ring bond data -205: ok 10241 # correct ring bond data -205: ok 10242 # correct ring bond data -205: ok 10243 # correct ring bond data -205: ok 10244 # correct ring bond data -205: ok 10245 # SSSR size matches reference -205: ok 10246 # correct SSSR count -205: ok 10247 # ring membership passed -205: ok 10248 # correct SSSR count -205: ok 10249 # ring membership passed -205: ok 10250 # correct SSSR count -205: ok 10251 # ring membership passed -205: ok 10252 # correct SSSR count -205: ok 10253 # ring membership passed -205: ok 10254 # correct SSSR count -205: ok 10255 # ring membership passed -205: ok 10256 # correct SSSR count -205: ok 10257 # ring membership passed -205: ok 10258 # correct SSSR count -205: ok 10259 # ring membership passed -205: ok 10260 # correct SSSR count -205: ok 10261 # ring membership passed -205: ok 10262 # correct SSSR count -205: ok 10263 # ring membership passed -205: ok 10264 # correct SSSR count -205: ok 10265 # ring membership passed -205: ok 10266 # correct SSSR count -205: ok 10267 # ring membership passed -205: ok 10268 # correct SSSR count -205: ok 10269 # ring membership passed -205: ok 10270 # correct SSSR count -205: ok 10271 # ring membership passed -205: ok 10272 # correct SSSR count -205: ok 10273 # ring membership passed -205: ok 10274 # correct SSSR count -205: ok 10275 # ring membership passed -205: ok 10276 # correct SSSR count -205: ok 10277 # ring membership passed -205: ok 10278 # correct SSSR count -205: ok 10279 # ring membership passed -205: ok 10280 # correct SSSR count -205: ok 10281 # ring membership passed -205: ok 10282 # correct SSSR count -205: ok 10283 # ring membership passed -205: ok 10284 # correct SSSR count -205: ok 10285 # ring membership passed -205: ok 10286 # correct SSSR count -205: ok 10287 # ring membership passed -205: ok 10288 # correct SSSR count -205: ok 10289 # ring membership passed -205: ok 10290 # correct SSSR count -205: ok 10291 # ring membership passed -205: ok 10292 # correct SSSR count -205: ok 10293 # ring membership passed -205: ok 10294 # correct SSSR count -205: ok 10295 # ring membership passed -205: ok 10296 # correct SSSR count -205: ok 10297 # ring membership passed -205: ok 10298 # correct ring bond data -205: ok 10299 # correct ring bond data -205: ok 10300 # correct ring bond data -205: ok 10301 # correct ring bond data -205: ok 10302 # correct ring bond data -205: ok 10303 # correct ring bond data -205: ok 10304 # correct ring bond data -205: ok 10305 # correct ring bond data -205: ok 10306 # correct ring bond data -205: ok 10307 # correct ring bond data -205: ok 10308 # correct ring bond data -205: ok 10309 # correct ring bond data -205: ok 10310 # correct ring bond data -205: ok 10311 # correct ring bond data -205: ok 10312 # correct ring bond data -205: ok 10313 # correct ring bond data -205: ok 10314 # SSSR size matches reference -205: ok 10315 # correct SSSR count -205: ok 10316 # ring membership passed -205: ok 10317 # correct SSSR count -205: ok 10318 # ring membership passed -205: ok 10319 # correct SSSR count -205: ok 10320 # ring membership passed -205: ok 10321 # correct SSSR count -205: ok 10322 # ring membership passed -205: ok 10323 # correct SSSR count -205: ok 10324 # ring membership passed -205: ok 10325 # correct SSSR count -205: ok 10326 # ring membership passed -205: ok 10327 # correct SSSR count -205: ok 10328 # ring membership passed -205: ok 10329 # correct SSSR count -205: ok 10330 # ring membership passed -205: ok 10331 # correct SSSR count -205: ok 10332 # ring membership passed -205: ok 10333 # correct SSSR count -205: ok 10334 # ring membership passed -205: ok 10335 # correct SSSR count -205: ok 10336 # ring membership passed -205: ok 10337 # correct SSSR count -205: ok 10338 # ring membership passed -205: ok 10339 # correct SSSR count -205: ok 10340 # ring membership passed -205: ok 10341 # correct SSSR count -205: ok 10342 # ring membership passed -205: ok 10343 # correct SSSR count -205: ok 10344 # ring membership passed -205: ok 10345 # correct ring bond data -205: ok 10346 # correct ring bond data -205: ok 10347 # correct ring bond data -205: ok 10348 # correct ring bond data -205: ok 10349 # correct ring bond data -205: ok 10350 # correct ring bond data -205: ok 10351 # correct ring bond data -205: ok 10352 # correct ring bond data -205: ok 10353 # correct ring bond data -205: ok 10354 # correct ring bond data -205: ok 10355 # correct ring bond data -205: ok 10356 # correct ring bond data -205: ok 10357 # correct ring bond data -205: ok 10358 # correct ring bond data -205: ok 10359 # correct ring bond data -205: ok 10360 # correct ring bond data -205: ok 10361 # correct ring bond data -205: ok 10362 # correct ring bond data -205: ok 10363 # correct ring bond data -205: ok 10364 # correct ring bond data -205: ok 10365 # correct ring bond data -205: ok 10366 # SSSR size matches reference -205: ok 10367 # correct SSSR count -205: ok 10368 # ring membership passed -205: ok 10369 # correct SSSR count -205: ok 10370 # ring membership passed -205: ok 10371 # correct SSSR count -205: ok 10372 # ring membership passed -205: ok 10373 # correct SSSR count -205: ok 10374 # ring membership passed -205: ok 10375 # correct SSSR count -205: ok 10376 # ring membership passed -205: ok 10377 # correct SSSR count -205: ok 10378 # ring membership passed -205: ok 10379 # correct SSSR count -205: ok 10380 # ring membership passed -205: ok 10381 # correct SSSR count -205: ok 10382 # ring membership passed -205: ok 10383 # correct SSSR count -205: ok 10384 # ring membership passed -205: ok 10385 # correct SSSR count -205: ok 10386 # ring membership passed -205: ok 10387 # correct SSSR count -205: ok 10388 # ring membership passed -205: ok 10389 # correct SSSR count -205: ok 10390 # ring membership passed -205: ok 10391 # correct SSSR count -205: ok 10392 # ring membership passed -205: ok 10393 # correct SSSR count -205: ok 10394 # ring membership passed -205: ok 10395 # correct SSSR count -205: ok 10396 # ring membership passed -205: ok 10397 # correct SSSR count -205: ok 10398 # ring membership passed -205: ok 10399 # correct SSSR count -205: ok 10400 # ring membership passed -205: ok 10401 # correct SSSR count -205: ok 10402 # ring membership passed -205: ok 10403 # correct SSSR count -205: ok 10404 # ring membership passed -205: ok 10405 # correct SSSR count -205: ok 10406 # ring membership passed -205: ok 10407 # correct ring bond data -205: ok 10408 # correct ring bond data -205: ok 10409 # correct ring bond data -205: ok 10410 # correct ring bond data -205: ok 10411 # correct ring bond data -205: ok 10412 # correct ring bond data -205: ok 10413 # correct ring bond data -205: ok 10414 # correct ring bond data -205: ok 10415 # correct ring bond data -205: ok 10416 # correct ring bond data -205: ok 10417 # correct ring bond data -205: ok 10418 # correct ring bond data -205: ok 10419 # correct ring bond data -205: ok 10420 # correct ring bond data -205: ok 10421 # correct ring bond data -205: ok 10422 # correct ring bond data -205: ok 10423 # correct ring bond data -205: ok 10424 # correct ring bond data -205: ok 10425 # correct ring bond data -205: ok 10426 # correct ring bond data -205: ok 10427 # correct ring bond data -205: ok 10428 # correct ring bond data -205: ok 10429 # correct ring bond data -205: ok 10430 # correct ring bond data -205: ok 10431 # correct ring bond data -205: ok 10432 # correct ring bond data -205: ok 10433 # correct ring bond data -205: ok 10434 # correct ring bond data -205: ok 10435 # SSSR size matches reference -205: ok 10436 # correct SSSR count -205: ok 10437 # ring membership passed -205: ok 10438 # correct SSSR count -205: ok 10439 # ring membership passed -205: ok 10440 # correct SSSR count -205: ok 10441 # ring membership passed -205: ok 10442 # correct SSSR count -205: ok 10443 # ring membership passed -205: ok 10444 # correct SSSR count -205: ok 10445 # ring membership passed -205: ok 10446 # correct SSSR count -205: ok 10447 # ring membership passed -205: ok 10448 # correct SSSR count -205: ok 10449 # ring membership passed -205: ok 10450 # correct SSSR count -205: ok 10451 # ring membership passed -205: ok 10452 # correct SSSR count -205: ok 10453 # ring membership passed -205: ok 10454 # correct SSSR count -205: ok 10455 # ring membership passed -205: ok 10456 # correct SSSR count -205: ok 10457 # ring membership passed -205: ok 10458 # correct SSSR count -205: ok 10459 # ring membership passed -205: ok 10460 # correct SSSR count -205: ok 10461 # ring membership passed -205: ok 10462 # correct SSSR count -205: ok 10463 # ring membership passed -205: ok 10464 # correct SSSR count -205: ok 10465 # ring membership passed -205: ok 10466 # correct SSSR count -205: ok 10467 # ring membership passed -205: ok 10468 # correct SSSR count -205: ok 10469 # ring membership passed -205: ok 10470 # correct SSSR count -205: ok 10471 # ring membership passed -205: ok 10472 # correct SSSR count -205: ok 10473 # ring membership passed -205: ok 10474 # correct SSSR count -205: ok 10475 # ring membership passed -205: ok 10476 # correct SSSR count -205: ok 10477 # ring membership passed -205: ok 10478 # correct SSSR count -205: ok 10479 # ring membership passed -205: ok 10480 # correct SSSR count -205: ok 10481 # ring membership passed -205: ok 10482 # correct SSSR count -205: ok 10483 # ring membership passed -205: ok 10484 # correct SSSR count -205: ok 10485 # ring membership passed -205: ok 10486 # correct SSSR count -205: ok 10487 # ring membership passed -205: ok 10488 # correct SSSR count -205: ok 10489 # ring membership passed -205: ok 10490 # correct ring bond data -205: ok 10491 # correct ring bond data -205: ok 10492 # correct ring bond data -205: ok 10493 # correct ring bond data -205: ok 10494 # correct ring bond data -205: ok 10495 # correct ring bond data -205: ok 10496 # correct ring bond data -205: ok 10497 # correct ring bond data -205: ok 10498 # correct ring bond data -205: ok 10499 # correct ring bond data -205: ok 10500 # correct ring bond data -205: ok 10501 # correct ring bond data -205: ok 10502 # correct ring bond data -205: ok 10503 # correct ring bond data -205: ok 10504 # correct ring bond data -205: ok 10505 # correct ring bond data -205: ok 10506 # correct ring bond data -205: ok 10507 # correct ring bond data -205: ok 10508 # correct ring bond data -205: ok 10509 # SSSR size matches reference -205: ok 10510 # correct SSSR count -205: ok 10511 # ring membership passed -205: ok 10512 # correct SSSR count -205: ok 10513 # ring membership passed -205: ok 10514 # correct SSSR count -205: ok 10515 # ring membership passed -205: ok 10516 # correct SSSR count -205: ok 10517 # ring membership passed -205: ok 10518 # correct SSSR count -205: ok 10519 # ring membership passed -205: ok 10520 # correct SSSR count -205: ok 10521 # ring membership passed -205: ok 10522 # correct SSSR count -205: ok 10523 # ring membership passed -205: ok 10524 # correct SSSR count -205: ok 10525 # ring membership passed -205: ok 10526 # correct SSSR count -205: ok 10527 # ring membership passed -205: ok 10528 # correct SSSR count -205: ok 10529 # ring membership passed -205: ok 10530 # correct SSSR count -205: ok 10531 # ring membership passed -205: ok 10532 # correct SSSR count -205: ok 10533 # ring membership passed -205: ok 10534 # correct SSSR count -205: ok 10535 # ring membership passed -205: ok 10536 # correct SSSR count -205: ok 10537 # ring membership passed -205: ok 10538 # correct SSSR count -205: ok 10539 # ring membership passed -205: ok 10540 # correct SSSR count -205: ok 10541 # ring membership passed -205: ok 10542 # correct SSSR count -205: ok 10543 # ring membership passed -205: ok 10544 # correct SSSR count -205: ok 10545 # ring membership passed -205: ok 10546 # correct ring bond data -205: ok 10547 # correct ring bond data -205: ok 10548 # correct ring bond data -205: ok 10549 # correct ring bond data -205: ok 10550 # correct ring bond data -205: ok 10551 # correct ring bond data -205: ok 10552 # correct ring bond data -205: ok 10553 # correct ring bond data -205: ok 10554 # correct ring bond data -205: ok 10555 # correct ring bond data -205: ok 10556 # correct ring bond data -205: ok 10557 # correct ring bond data -205: ok 10558 # correct ring bond data -205: ok 10559 # correct ring bond data -205: ok 10560 # correct ring bond data -205: ok 10561 # correct ring bond data -205: ok 10562 # correct ring bond data -205: ok 10563 # correct ring bond data -205: ok 10564 # correct ring bond data -205: ok 10565 # correct ring bond data -205: ok 10566 # correct ring bond data -205: ok 10567 # correct ring bond data -205: ok 10568 # correct ring bond data -205: ok 10569 # correct ring bond data -205: ok 10570 # correct ring bond data -205: ok 10571 # SSSR size matches reference -205: ok 10572 # correct SSSR count -205: ok 10573 # ring membership passed -205: ok 10574 # correct SSSR count -205: ok 10575 # ring membership passed -205: ok 10576 # correct SSSR count -205: ok 10577 # ring membership passed -205: ok 10578 # correct SSSR count -205: ok 10579 # ring membership passed -205: ok 10580 # correct SSSR count -205: ok 10581 # ring membership passed -205: ok 10582 # correct SSSR count -205: ok 10583 # ring membership passed -205: ok 10584 # correct SSSR count -205: ok 10585 # ring membership passed -205: ok 10586 # correct SSSR count -205: ok 10587 # ring membership passed -205: ok 10588 # correct SSSR count -205: ok 10589 # ring membership passed -205: ok 10590 # correct SSSR count -205: ok 10591 # ring membership passed -205: ok 10592 # correct SSSR count -205: ok 10593 # ring membership passed -205: ok 10594 # correct SSSR count -205: ok 10595 # ring membership passed -205: ok 10596 # correct SSSR count -205: ok 10597 # ring membership passed -205: ok 10598 # correct SSSR count -205: ok 10599 # ring membership passed -205: ok 10600 # correct SSSR count -205: ok 10601 # ring membership passed -205: ok 10602 # correct SSSR count -205: ok 10603 # ring membership passed -205: ok 10604 # correct SSSR count -205: ok 10605 # ring membership passed -205: ok 10606 # correct SSSR count -205: ok 10607 # ring membership passed -205: ok 10608 # correct SSSR count -205: ok 10609 # ring membership passed -205: ok 10610 # correct SSSR count -205: ok 10611 # ring membership passed -205: ok 10612 # correct SSSR count -205: ok 10613 # ring membership passed -205: ok 10614 # correct SSSR count -205: ok 10615 # ring membership passed -205: ok 10616 # correct SSSR count -205: ok 10617 # ring membership passed -205: ok 10618 # correct ring bond data -205: ok 10619 # correct ring bond data -205: ok 10620 # correct ring bond data -205: ok 10621 # correct ring bond data -205: ok 10622 # correct ring bond data -205: ok 10623 # correct ring bond data -205: ok 10624 # correct ring bond data -205: ok 10625 # correct ring bond data -205: ok 10626 # correct ring bond data -205: ok 10627 # correct ring bond data -205: ok 10628 # correct ring bond data -205: ok 10629 # correct ring bond data -205: ok 10630 # correct ring bond data -205: ok 10631 # correct ring bond data -205: ok 10632 # correct ring bond data -205: ok 10633 # correct ring bond data -205: ok 10634 # correct ring bond data -205: ok 10635 # correct ring bond data -205: ok 10636 # correct ring bond data -205: ok 10637 # correct ring bond data -205: ok 10638 # correct ring bond data -205: ok 10639 # correct ring bond data -205: ok 10640 # correct ring bond data -205: ok 10641 # correct ring bond data -205: ok 10642 # SSSR size matches reference -205: ok 10643 # correct SSSR count -205: ok 10644 # ring membership passed -205: ok 10645 # correct SSSR count -205: ok 10646 # ring membership passed -205: ok 10647 # correct SSSR count -205: ok 10648 # ring membership passed -205: ok 10649 # correct SSSR count -205: ok 10650 # ring membership passed -205: ok 10651 # correct SSSR count -205: ok 10652 # ring membership passed -205: ok 10653 # correct SSSR count -205: ok 10654 # ring membership passed -205: ok 10655 # correct SSSR count -205: ok 10656 # ring membership passed -205: ok 10657 # correct SSSR count -205: ok 10658 # ring membership passed -205: ok 10659 # correct SSSR count -205: ok 10660 # ring membership passed -205: ok 10661 # correct SSSR count -205: ok 10662 # ring membership passed -205: ok 10663 # correct SSSR count -205: ok 10664 # ring membership passed -205: ok 10665 # correct SSSR count -205: ok 10666 # ring membership passed -205: ok 10667 # correct SSSR count -205: ok 10668 # ring membership passed -205: ok 10669 # correct SSSR count -205: ok 10670 # ring membership passed -205: ok 10671 # correct SSSR count -205: ok 10672 # ring membership passed -205: ok 10673 # correct SSSR count -205: ok 10674 # ring membership passed -205: ok 10675 # correct SSSR count -205: ok 10676 # ring membership passed -205: ok 10677 # correct SSSR count -205: ok 10678 # ring membership passed -205: ok 10679 # correct SSSR count -205: ok 10680 # ring membership passed -205: ok 10681 # correct SSSR count -205: ok 10682 # ring membership passed -205: ok 10683 # correct SSSR count -205: ok 10684 # ring membership passed -205: ok 10685 # correct SSSR count -205: ok 10686 # ring membership passed -205: ok 10687 # correct ring bond data -205: ok 10688 # correct ring bond data -205: ok 10689 # correct ring bond data -205: ok 10690 # correct ring bond data -205: ok 10691 # correct ring bond data -205: ok 10692 # correct ring bond data -205: ok 10693 # correct ring bond data -205: ok 10694 # correct ring bond data -205: ok 10695 # correct ring bond data -205: ok 10696 # correct ring bond data -205: ok 10697 # correct ring bond data -205: ok 10698 # correct ring bond data -205: ok 10699 # correct ring bond data -205: ok 10700 # correct ring bond data -205: ok 10701 # correct ring bond data -205: ok 10702 # correct ring bond data -205: ok 10703 # correct ring bond data -205: ok 10704 # correct ring bond data -205: ok 10705 # correct ring bond data -205: ok 10706 # SSSR size matches reference -205: ok 10707 # correct SSSR count -205: ok 10708 # ring membership passed -205: ok 10709 # correct SSSR count -205: ok 10710 # ring membership passed -205: ok 10711 # correct SSSR count -205: ok 10712 # ring membership passed -205: ok 10713 # correct SSSR count -205: ok 10714 # ring membership passed -205: ok 10715 # correct SSSR count -205: ok 10716 # ring membership passed -205: ok 10717 # correct SSSR count -205: ok 10718 # ring membership passed -205: ok 10719 # correct SSSR count -205: ok 10720 # ring membership passed -205: ok 10721 # correct SSSR count -205: ok 10722 # ring membership passed -205: ok 10723 # correct SSSR count -205: ok 10724 # ring membership passed -205: ok 10725 # correct SSSR count -205: ok 10726 # ring membership passed -205: ok 10727 # correct SSSR count -205: ok 10728 # ring membership passed -205: ok 10729 # correct SSSR count -205: ok 10730 # ring membership passed -205: ok 10731 # correct SSSR count -205: ok 10732 # ring membership passed -205: ok 10733 # correct SSSR count -205: ok 10734 # ring membership passed -205: ok 10735 # correct SSSR count -205: ok 10736 # ring membership passed -205: ok 10737 # correct SSSR count -205: ok 10738 # ring membership passed -205: ok 10739 # correct SSSR count -205: ok 10740 # ring membership passed -205: ok 10741 # correct SSSR count -205: ok 10742 # ring membership passed -205: ok 10743 # correct SSSR count -205: ok 10744 # ring membership passed -205: ok 10745 # correct ring bond data -205: ok 10746 # correct ring bond data -205: ok 10747 # correct ring bond data -205: ok 10748 # correct ring bond data -205: ok 10749 # correct ring bond data -205: ok 10750 # correct ring bond data -205: ok 10751 # correct ring bond data -205: ok 10752 # correct ring bond data -205: ok 10753 # correct ring bond data -205: ok 10754 # correct ring bond data -205: ok 10755 # correct ring bond data -205: ok 10756 # correct ring bond data -205: ok 10757 # correct ring bond data -205: ok 10758 # correct ring bond data -205: ok 10759 # correct ring bond data -205: ok 10760 # correct ring bond data -205: ok 10761 # SSSR size matches reference -205: ok 10762 # correct SSSR count -205: ok 10763 # ring membership passed -205: ok 10764 # correct SSSR count -205: ok 10765 # ring membership passed -205: ok 10766 # correct SSSR count -205: ok 10767 # ring membership passed -205: ok 10768 # correct SSSR count -205: ok 10769 # ring membership passed -205: ok 10770 # correct SSSR count -205: ok 10771 # ring membership passed -205: ok 10772 # correct SSSR count -205: ok 10773 # ring membership passed -205: ok 10774 # correct SSSR count -205: ok 10775 # ring membership passed -205: ok 10776 # correct SSSR count -205: ok 10777 # ring membership passed -205: ok 10778 # correct SSSR count -205: ok 10779 # ring membership passed -205: ok 10780 # correct SSSR count -205: ok 10781 # ring membership passed -205: ok 10782 # correct SSSR count -205: ok 10783 # ring membership passed -205: ok 10784 # correct SSSR count -205: ok 10785 # ring membership passed -205: ok 10786 # correct SSSR count -205: ok 10787 # ring membership passed -205: ok 10788 # correct SSSR count -205: ok 10789 # ring membership passed -205: ok 10790 # correct SSSR count -205: ok 10791 # ring membership passed -205: ok 10792 # correct ring bond data -205: ok 10793 # correct ring bond data -205: ok 10794 # correct ring bond data -205: ok 10795 # correct ring bond data -205: ok 10796 # correct ring bond data -205: ok 10797 # correct ring bond data -205: ok 10798 # correct ring bond data -205: ok 10799 # correct ring bond data -205: ok 10800 # correct ring bond data -205: ok 10801 # correct ring bond data -205: ok 10802 # correct ring bond data -205: ok 10803 # correct ring bond data -205: ok 10804 # correct ring bond data -205: ok 10805 # correct ring bond data -205: ok 10806 # correct ring bond data -205: ok 10807 # SSSR size matches reference -205: ok 10808 # correct SSSR count -205: ok 10809 # ring membership passed -205: ok 10810 # correct SSSR count -205: ok 10811 # ring membership passed -205: ok 10812 # correct SSSR count -205: ok 10813 # ring membership passed -205: ok 10814 # correct SSSR count -205: ok 10815 # ring membership passed -205: ok 10816 # correct SSSR count -205: ok 10817 # ring membership passed -205: ok 10818 # correct SSSR count -205: ok 10819 # ring membership passed -205: ok 10820 # correct SSSR count -205: ok 10821 # ring membership passed -205: ok 10822 # correct SSSR count -205: ok 10823 # ring membership passed -205: ok 10824 # correct SSSR count -205: ok 10825 # ring membership passed -205: ok 10826 # correct SSSR count -205: ok 10827 # ring membership passed -205: ok 10828 # correct SSSR count -205: ok 10829 # ring membership passed -205: ok 10830 # correct SSSR count -205: ok 10831 # ring membership passed -205: ok 10832 # correct SSSR count -205: ok 10833 # ring membership passed -205: ok 10834 # correct SSSR count -205: ok 10835 # ring membership passed -205: ok 10836 # correct ring bond data -205: ok 10837 # correct ring bond data -205: ok 10838 # correct ring bond data -205: ok 10839 # correct ring bond data -205: ok 10840 # correct ring bond data -205: ok 10841 # correct ring bond data -205: ok 10842 # correct ring bond data -205: ok 10843 # correct ring bond data -205: ok 10844 # correct ring bond data -205: ok 10845 # correct ring bond data -205: ok 10846 # correct ring bond data -205: ok 10847 # correct ring bond data -205: ok 10848 # correct ring bond data -205: ok 10849 # correct ring bond data -205: ok 10850 # correct ring bond data -205: ok 10851 # correct ring bond data -205: ok 10852 # SSSR size matches reference -205: ok 10853 # correct SSSR count -205: ok 10854 # ring membership passed -205: ok 10855 # correct SSSR count -205: ok 10856 # ring membership passed -205: ok 10857 # correct SSSR count -205: ok 10858 # ring membership passed -205: ok 10859 # correct SSSR count -205: ok 10860 # ring membership passed -205: ok 10861 # correct SSSR count -205: ok 10862 # ring membership passed -205: ok 10863 # correct SSSR count -205: ok 10864 # ring membership passed -205: ok 10865 # correct SSSR count -205: ok 10866 # ring membership passed -205: ok 10867 # correct SSSR count -205: ok 10868 # ring membership passed -205: ok 10869 # correct SSSR count -205: ok 10870 # ring membership passed -205: ok 10871 # correct SSSR count -205: ok 10872 # ring membership passed -205: ok 10873 # correct SSSR count -205: ok 10874 # ring membership passed -205: ok 10875 # correct SSSR count -205: ok 10876 # ring membership passed -205: ok 10877 # correct SSSR count -205: ok 10878 # ring membership passed -205: ok 10879 # correct SSSR count -205: ok 10880 # ring membership passed -205: ok 10881 # correct SSSR count -205: ok 10882 # ring membership passed -205: ok 10883 # correct ring bond data -205: ok 10884 # correct ring bond data -205: ok 10885 # correct ring bond data -205: ok 10886 # correct ring bond data -205: ok 10887 # correct ring bond data -205: ok 10888 # correct ring bond data -205: ok 10889 # correct ring bond data -205: ok 10890 # correct ring bond data -205: ok 10891 # correct ring bond data -205: ok 10892 # correct ring bond data -205: ok 10893 # correct ring bond data -205: ok 10894 # correct ring bond data -205: ok 10895 # correct ring bond data -205: ok 10896 # correct ring bond data -205: ok 10897 # correct ring bond data -205: ok 10898 # correct ring bond data -205: ok 10899 # correct ring bond data -205: ok 10900 # correct ring bond data -205: ok 10901 # SSSR size matches reference -205: ok 10902 # correct SSSR count -205: ok 10903 # ring membership passed -205: ok 10904 # correct SSSR count -205: ok 10905 # ring membership passed -205: ok 10906 # correct SSSR count -205: ok 10907 # ring membership passed -205: ok 10908 # correct SSSR count -205: ok 10909 # ring membership passed -205: ok 10910 # correct SSSR count -205: ok 10911 # ring membership passed -205: ok 10912 # correct SSSR count -205: ok 10913 # ring membership passed -205: ok 10914 # correct SSSR count -205: ok 10915 # ring membership passed -205: ok 10916 # correct SSSR count -205: ok 10917 # ring membership passed -205: ok 10918 # correct SSSR count -205: ok 10919 # ring membership passed -205: ok 10920 # correct SSSR count -205: ok 10921 # ring membership passed -205: ok 10922 # correct SSSR count -205: ok 10923 # ring membership passed -205: ok 10924 # correct SSSR count -205: ok 10925 # ring membership passed -205: ok 10926 # correct SSSR count -205: ok 10927 # ring membership passed -205: ok 10928 # correct SSSR count -205: ok 10929 # ring membership passed -205: ok 10930 # correct SSSR count -205: ok 10931 # ring membership passed -205: ok 10932 # correct SSSR count -205: ok 10933 # ring membership passed -205: ok 10934 # correct SSSR count -205: ok 10935 # ring membership passed -205: ok 10936 # correct ring bond data -205: ok 10937 # correct ring bond data -205: ok 10938 # correct ring bond data -205: ok 10939 # correct ring bond data -205: ok 10940 # correct ring bond data -205: ok 10941 # correct ring bond data -205: ok 10942 # correct ring bond data -205: ok 10943 # correct ring bond data -205: ok 10944 # correct ring bond data -205: ok 10945 # correct ring bond data -205: ok 10946 # correct ring bond data -205: ok 10947 # correct ring bond data -205: ok 10948 # correct ring bond data -205: ok 10949 # correct ring bond data -205: ok 10950 # correct ring bond data -205: ok 10951 # correct ring bond data -205: ok 10952 # correct ring bond data -205: ok 10953 # correct ring bond data -205: ok 10954 # correct ring bond data -205: ok 10955 # correct ring bond data -205: ok 10956 # correct ring bond data -205: ok 10957 # correct ring bond data -205: ok 10958 # correct ring bond data -205: ok 10959 # correct ring bond data -205: ok 10960 # correct ring bond data -205: ok 10961 # correct ring bond data -205: ok 10962 # correct ring bond data -205: ok 10963 # correct ring bond data -205: ok 10964 # correct ring bond data -205: ok 10965 # correct ring bond data -205: ok 10966 # correct ring bond data -205: ok 10967 # correct ring bond data -205: ok 10968 # correct ring bond data -205: ok 10969 # correct ring bond data -205: ok 10970 # correct ring bond data -205: ok 10971 # correct ring bond data -205: ok 10972 # correct ring bond data -205: ok 10973 # correct ring bond data -205: ok 10974 # SSSR size matches reference -205: ok 10975 # correct SSSR count -205: ok 10976 # ring membership passed -205: ok 10977 # correct SSSR count -205: ok 10978 # ring membership passed -205: ok 10979 # correct SSSR count -205: ok 10980 # ring membership passed -205: ok 10981 # correct SSSR count -205: ok 10982 # ring membership passed -205: ok 10983 # correct SSSR count -205: ok 10984 # ring membership passed -205: ok 10985 # correct SSSR count -205: ok 10986 # ring membership passed -205: ok 10987 # correct SSSR count -205: ok 10988 # ring membership passed -205: ok 10989 # correct SSSR count -205: ok 10990 # ring membership passed -205: ok 10991 # correct SSSR count -205: ok 10992 # ring membership passed -205: ok 10993 # correct SSSR count -205: ok 10994 # ring membership passed -205: ok 10995 # correct SSSR count -205: ok 10996 # ring membership passed -205: ok 10997 # correct SSSR count -205: ok 10998 # ring membership passed -205: ok 10999 # correct SSSR count -205: ok 11000 # ring membership passed -205: ok 11001 # correct SSSR count -205: ok 11002 # ring membership passed -205: ok 11003 # correct SSSR count -205: ok 11004 # ring membership passed -205: ok 11005 # correct SSSR count -205: ok 11006 # ring membership passed -205: ok 11007 # correct SSSR count -205: ok 11008 # ring membership passed -205: ok 11009 # correct SSSR count -205: ok 11010 # ring membership passed -205: ok 11011 # correct SSSR count -205: ok 11012 # ring membership passed -205: ok 11013 # correct SSSR count -205: ok 11014 # ring membership passed -205: ok 11015 # correct SSSR count -205: ok 11016 # ring membership passed -205: ok 11017 # correct SSSR count -205: ok 11018 # ring membership passed -205: ok 11019 # correct SSSR count -205: ok 11020 # ring membership passed -205: ok 11021 # correct SSSR count -205: ok 11022 # ring membership passed -205: ok 11023 # correct SSSR count -205: ok 11024 # ring membership passed -205: ok 11025 # correct SSSR count -205: ok 11026 # ring membership passed -205: ok 11027 # correct SSSR count -205: ok 11028 # ring membership passed -205: ok 11029 # correct SSSR count -205: ok 11030 # ring membership passed -205: ok 11031 # correct SSSR count -205: ok 11032 # ring membership passed -205: ok 11033 # correct SSSR count -205: ok 11034 # ring membership passed -205: ok 11035 # correct SSSR count -205: ok 11036 # ring membership passed -205: ok 11037 # correct SSSR count -205: ok 11038 # ring membership passed -205: ok 11039 # correct SSSR count -205: ok 11040 # ring membership passed -205: ok 11041 # correct SSSR count -205: ok 11042 # ring membership passed -205: ok 11043 # correct SSSR count -205: ok 11044 # ring membership passed -205: ok 11045 # correct SSSR count -205: ok 11046 # ring membership passed -205: ok 11047 # correct ring bond data -205: ok 11048 # correct ring bond data -205: ok 11049 # correct ring bond data -205: ok 11050 # correct ring bond data -205: ok 11051 # correct ring bond data -205: ok 11052 # correct ring bond data -205: ok 11053 # correct ring bond data -205: ok 11054 # correct ring bond data -205: ok 11055 # correct ring bond data -205: ok 11056 # correct ring bond data -205: ok 11057 # correct ring bond data -205: ok 11058 # correct ring bond data -205: ok 11059 # correct ring bond data -205: ok 11060 # correct ring bond data -205: ok 11061 # correct ring bond data -205: ok 11062 # SSSR size matches reference -205: ok 11063 # correct SSSR count -205: ok 11064 # ring membership passed -205: ok 11065 # correct SSSR count -205: ok 11066 # ring membership passed -205: ok 11067 # correct SSSR count -205: ok 11068 # ring membership passed -205: ok 11069 # correct SSSR count -205: ok 11070 # ring membership passed -205: ok 11071 # correct SSSR count -205: ok 11072 # ring membership passed -205: ok 11073 # correct SSSR count -205: ok 11074 # ring membership passed -205: ok 11075 # correct SSSR count -205: ok 11076 # ring membership passed -205: ok 11077 # correct SSSR count -205: ok 11078 # ring membership passed -205: ok 11079 # correct SSSR count -205: ok 11080 # ring membership passed -205: ok 11081 # correct SSSR count -205: ok 11082 # ring membership passed -205: ok 11083 # correct SSSR count -205: ok 11084 # ring membership passed -205: ok 11085 # correct SSSR count -205: ok 11086 # ring membership passed -205: ok 11087 # correct SSSR count -205: ok 11088 # ring membership passed -205: ok 11089 # correct SSSR count -205: ok 11090 # ring membership passed -205: ok 11091 # correct ring bond data -205: ok 11092 # correct ring bond data -205: ok 11093 # correct ring bond data -205: ok 11094 # correct ring bond data -205: ok 11095 # correct ring bond data -205: ok 11096 # correct ring bond data -205: ok 11097 # correct ring bond data -205: ok 11098 # correct ring bond data -205: ok 11099 # correct ring bond data -205: ok 11100 # correct ring bond data -205: ok 11101 # correct ring bond data -205: ok 11102 # correct ring bond data -205: ok 11103 # correct ring bond data -205: ok 11104 # correct ring bond data -205: ok 11105 # correct ring bond data -205: ok 11106 # correct ring bond data -205: ok 11107 # correct ring bond data -205: ok 11108 # correct ring bond data -205: ok 11109 # correct ring bond data -205: ok 11110 # correct ring bond data -205: ok 11111 # correct ring bond data -205: ok 11112 # correct ring bond data -205: ok 11113 # correct ring bond data -205: ok 11114 # correct ring bond data -205: ok 11115 # correct ring bond data -205: ok 11116 # SSSR size matches reference -205: ok 11117 # correct SSSR count -205: ok 11118 # ring membership passed -205: ok 11119 # correct SSSR count -205: ok 11120 # ring membership passed -205: ok 11121 # correct SSSR count -205: ok 11122 # ring membership passed -205: ok 11123 # correct SSSR count -205: ok 11124 # ring membership passed -205: ok 11125 # correct SSSR count -205: ok 11126 # ring membership passed -205: ok 11127 # correct SSSR count -205: ok 11128 # ring membership passed -205: ok 11129 # correct SSSR count -205: ok 11130 # ring membership passed -205: ok 11131 # correct SSSR count -205: ok 11132 # ring membership passed -205: ok 11133 # correct SSSR count -205: ok 11134 # ring membership passed -205: ok 11135 # correct SSSR count -205: ok 11136 # ring membership passed -205: ok 11137 # correct SSSR count -205: ok 11138 # ring membership passed -205: ok 11139 # correct SSSR count -205: ok 11140 # ring membership passed -205: ok 11141 # correct SSSR count -205: ok 11142 # ring membership passed -205: ok 11143 # correct SSSR count -205: ok 11144 # ring membership passed -205: ok 11145 # correct SSSR count -205: ok 11146 # ring membership passed -205: ok 11147 # correct SSSR count -205: ok 11148 # ring membership passed -205: ok 11149 # correct SSSR count -205: ok 11150 # ring membership passed -205: ok 11151 # correct SSSR count -205: ok 11152 # ring membership passed -205: ok 11153 # correct SSSR count -205: ok 11154 # ring membership passed -205: ok 11155 # correct SSSR count -205: ok 11156 # ring membership passed -205: ok 11157 # correct SSSR count -205: ok 11158 # ring membership passed -205: ok 11159 # correct SSSR count -205: ok 11160 # ring membership passed -205: ok 11161 # correct SSSR count -205: ok 11162 # ring membership passed -205: ok 11163 # correct ring bond data -205: ok 11164 # correct ring bond data -205: ok 11165 # correct ring bond data -205: ok 11166 # correct ring bond data -205: ok 11167 # correct ring bond data -205: ok 11168 # correct ring bond data -205: ok 11169 # correct ring bond data -205: ok 11170 # correct ring bond data -205: ok 11171 # correct ring bond data -205: ok 11172 # correct ring bond data -205: ok 11173 # correct ring bond data -205: ok 11174 # correct ring bond data -205: ok 11175 # correct ring bond data -205: ok 11176 # correct ring bond data -205: ok 11177 # correct ring bond data -205: ok 11178 # correct ring bond data -205: ok 11179 # correct ring bond data -205: ok 11180 # correct ring bond data -205: ok 11181 # correct ring bond data -205: ok 11182 # correct ring bond data -205: ok 11183 # SSSR size matches reference -205: ok 11184 # correct SSSR count -205: ok 11185 # ring membership passed -205: ok 11186 # correct SSSR count -205: ok 11187 # ring membership passed -205: ok 11188 # correct SSSR count -205: ok 11189 # ring membership passed -205: ok 11190 # correct SSSR count -205: ok 11191 # ring membership passed -205: ok 11192 # correct SSSR count -205: ok 11193 # ring membership passed -205: ok 11194 # correct SSSR count -205: ok 11195 # ring membership passed -205: ok 11196 # correct SSSR count -205: ok 11197 # ring membership passed -205: ok 11198 # correct SSSR count -205: ok 11199 # ring membership passed -205: ok 11200 # correct SSSR count -205: ok 11201 # ring membership passed -205: ok 11202 # correct SSSR count -205: ok 11203 # ring membership passed -205: ok 11204 # correct SSSR count -205: ok 11205 # ring membership passed -205: ok 11206 # correct SSSR count -205: ok 11207 # ring membership passed -205: ok 11208 # correct SSSR count -205: ok 11209 # ring membership passed -205: ok 11210 # correct SSSR count -205: ok 11211 # ring membership passed -205: ok 11212 # correct SSSR count -205: ok 11213 # ring membership passed -205: ok 11214 # correct SSSR count -205: ok 11215 # ring membership passed -205: ok 11216 # correct SSSR count -205: ok 11217 # ring membership passed -205: ok 11218 # correct SSSR count -205: ok 11219 # ring membership passed -205: ok 11220 # correct ring bond data -205: ok 11221 # correct ring bond data -205: ok 11222 # correct ring bond data -205: ok 11223 # correct ring bond data -205: ok 11224 # correct ring bond data -205: ok 11225 # correct ring bond data -205: ok 11226 # correct ring bond data -205: ok 11227 # correct ring bond data -205: ok 11228 # correct ring bond data -205: ok 11229 # correct ring bond data -205: ok 11230 # correct ring bond data -205: ok 11231 # correct ring bond data -205: ok 11232 # correct ring bond data -205: ok 11233 # correct ring bond data -205: ok 11234 # correct ring bond data -205: ok 11235 # correct ring bond data -205: ok 11236 # correct ring bond data -205: ok 11237 # correct ring bond data -205: ok 11238 # correct ring bond data -205: ok 11239 # correct ring bond data -205: ok 11240 # SSSR size matches reference -205: ok 11241 # correct SSSR count -205: ok 11242 # ring membership passed -205: ok 11243 # correct SSSR count -205: ok 11244 # ring membership passed -205: ok 11245 # correct SSSR count -205: ok 11246 # ring membership passed -205: ok 11247 # correct SSSR count -205: ok 11248 # ring membership passed -205: ok 11249 # correct SSSR count -205: ok 11250 # ring membership passed -205: ok 11251 # correct SSSR count -205: ok 11252 # ring membership passed -205: ok 11253 # correct SSSR count -205: ok 11254 # ring membership passed -205: ok 11255 # correct SSSR count -205: ok 11256 # ring membership passed -205: ok 11257 # correct SSSR count -205: ok 11258 # ring membership passed -205: ok 11259 # correct SSSR count -205: ok 11260 # ring membership passed -205: ok 11261 # correct SSSR count -205: ok 11262 # ring membership passed -205: ok 11263 # correct SSSR count -205: ok 11264 # ring membership passed -205: ok 11265 # correct SSSR count -205: ok 11266 # ring membership passed -205: ok 11267 # correct SSSR count -205: ok 11268 # ring membership passed -205: ok 11269 # correct SSSR count -205: ok 11270 # ring membership passed -205: ok 11271 # correct SSSR count -205: ok 11272 # ring membership passed -205: ok 11273 # correct SSSR count -205: ok 11274 # ring membership passed -205: ok 11275 # correct SSSR count -205: ok 11276 # ring membership passed -205: ok 11277 # correct ring bond data -205: ok 11278 # correct ring bond data -205: ok 11279 # correct ring bond data -205: ok 11280 # correct ring bond data -205: ok 11281 # correct ring bond data -205: ok 11282 # correct ring bond data -205: ok 11283 # correct ring bond data -205: ok 11284 # correct ring bond data -205: ok 11285 # correct ring bond data -205: ok 11286 # correct ring bond data -205: ok 11287 # correct ring bond data -205: ok 11288 # correct ring bond data -205: ok 11289 # correct ring bond data -205: ok 11290 # correct ring bond data -205: ok 11291 # correct ring bond data -205: ok 11292 # correct ring bond data -205: ok 11293 # correct ring bond data -205: ok 11294 # SSSR size matches reference -205: ok 11295 # correct SSSR count -205: ok 11296 # ring membership passed -205: ok 11297 # correct SSSR count -205: ok 11298 # ring membership passed -205: ok 11299 # correct SSSR count -205: ok 11300 # ring membership passed -205: ok 11301 # correct SSSR count -205: ok 11302 # ring membership passed -205: ok 11303 # correct SSSR count -205: ok 11304 # ring membership passed -205: ok 11305 # correct SSSR count -205: ok 11306 # ring membership passed -205: ok 11307 # correct SSSR count -205: ok 11308 # ring membership passed -205: ok 11309 # correct SSSR count -205: ok 11310 # ring membership passed -205: ok 11311 # correct SSSR count -205: ok 11312 # ring membership passed -205: ok 11313 # correct SSSR count -205: ok 11314 # ring membership passed -205: ok 11315 # correct SSSR count -205: ok 11316 # ring membership passed -205: ok 11317 # correct SSSR count -205: ok 11318 # ring membership passed -205: ok 11319 # correct SSSR count -205: ok 11320 # ring membership passed -205: ok 11321 # correct SSSR count -205: ok 11322 # ring membership passed -205: ok 11323 # correct SSSR count -205: ok 11324 # ring membership passed -205: ok 11325 # correct SSSR count -205: ok 11326 # ring membership passed -205: ok 11327 # correct SSSR count -205: ok 11328 # ring membership passed -205: ok 11329 # correct ring bond data -205: ok 11330 # correct ring bond data -205: ok 11331 # correct ring bond data -205: ok 11332 # correct ring bond data -205: ok 11333 # correct ring bond data -205: ok 11334 # correct ring bond data -205: ok 11335 # correct ring bond data -205: ok 11336 # correct ring bond data -205: ok 11337 # correct ring bond data -205: ok 11338 # correct ring bond data -205: ok 11339 # correct ring bond data -205: ok 11340 # correct ring bond data -205: ok 11341 # correct ring bond data -205: ok 11342 # correct ring bond data -205: ok 11343 # correct ring bond data -205: ok 11344 # correct ring bond data -205: ok 11345 # correct ring bond data -205: ok 11346 # correct ring bond data -205: ok 11347 # correct ring bond data -205: ok 11348 # correct ring bond data -205: ok 11349 # correct ring bond data -205: ok 11350 # correct ring bond data -205: ok 11351 # correct ring bond data -205: ok 11352 # correct ring bond data -205: ok 11353 # correct ring bond data -205: ok 11354 # correct ring bond data -205: ok 11355 # correct ring bond data -205: ok 11356 # correct ring bond data -205: ok 11357 # correct ring bond data -205: ok 11358 # correct ring bond data -205: ok 11359 # correct ring bond data -205: ok 11360 # SSSR size matches reference -205: ok 11361 # correct SSSR count -205: ok 11362 # ring membership passed -205: ok 11363 # correct SSSR count -205: ok 11364 # ring membership passed -205: ok 11365 # correct SSSR count -205: ok 11366 # ring membership passed -205: ok 11367 # correct SSSR count -205: ok 11368 # ring membership passed -205: ok 11369 # correct SSSR count -205: ok 11370 # ring membership passed -205: ok 11371 # correct SSSR count -205: ok 11372 # ring membership passed -205: ok 11373 # correct SSSR count -205: ok 11374 # ring membership passed -205: ok 11375 # correct SSSR count -205: ok 11376 # ring membership passed -205: ok 11377 # correct SSSR count -205: ok 11378 # ring membership passed -205: ok 11379 # correct SSSR count -205: ok 11380 # ring membership passed -205: ok 11381 # correct SSSR count -205: ok 11382 # ring membership passed -205: ok 11383 # correct SSSR count -205: ok 11384 # ring membership passed -205: ok 11385 # correct SSSR count -205: ok 11386 # ring membership passed -205: ok 11387 # correct SSSR count -205: ok 11388 # ring membership passed -205: ok 11389 # correct SSSR count -205: ok 11390 # ring membership passed -205: ok 11391 # correct SSSR count -205: ok 11392 # ring membership passed -205: ok 11393 # correct SSSR count -205: ok 11394 # ring membership passed -205: ok 11395 # correct SSSR count -205: ok 11396 # ring membership passed -205: ok 11397 # correct SSSR count -205: ok 11398 # ring membership passed -205: ok 11399 # correct SSSR count -205: ok 11400 # ring membership passed -205: ok 11401 # correct SSSR count -205: ok 11402 # ring membership passed -205: ok 11403 # correct SSSR count -205: ok 11404 # ring membership passed -205: ok 11405 # correct SSSR count -205: ok 11406 # ring membership passed -205: ok 11407 # correct SSSR count -205: ok 11408 # ring membership passed -205: ok 11409 # correct SSSR count -205: ok 11410 # ring membership passed -205: ok 11411 # correct SSSR count -205: ok 11412 # ring membership passed -205: ok 11413 # correct SSSR count -205: ok 11414 # ring membership passed -205: ok 11415 # correct SSSR count -205: ok 11416 # ring membership passed -205: ok 11417 # correct SSSR count -205: ok 11418 # ring membership passed -205: ok 11419 # correct ring bond data -205: ok 11420 # correct ring bond data -205: ok 11421 # correct ring bond data -205: ok 11422 # correct ring bond data -205: ok 11423 # correct ring bond data -205: ok 11424 # correct ring bond data -205: ok 11425 # correct ring bond data -205: ok 11426 # correct ring bond data -205: ok 11427 # correct ring bond data -205: ok 11428 # correct ring bond data -205: ok 11429 # correct ring bond data -205: ok 11430 # correct ring bond data -205: ok 11431 # correct ring bond data -205: ok 11432 # correct ring bond data -205: ok 11433 # correct ring bond data -205: ok 11434 # correct ring bond data -205: ok 11435 # correct ring bond data -205: ok 11436 # correct ring bond data -205: ok 11437 # correct ring bond data -205: ok 11438 # SSSR size matches reference -205: ok 11439 # correct SSSR count -205: ok 11440 # ring membership passed -205: ok 11441 # correct SSSR count -205: ok 11442 # ring membership passed -205: ok 11443 # correct SSSR count -205: ok 11444 # ring membership passed -205: ok 11445 # correct SSSR count -205: ok 11446 # ring membership passed -205: ok 11447 # correct SSSR count -205: ok 11448 # ring membership passed -205: ok 11449 # correct SSSR count -205: ok 11450 # ring membership passed -205: ok 11451 # correct SSSR count -205: ok 11452 # ring membership passed -205: ok 11453 # correct SSSR count -205: ok 11454 # ring membership passed -205: ok 11455 # correct SSSR count -205: ok 11456 # ring membership passed -205: ok 11457 # correct SSSR count -205: ok 11458 # ring membership passed -205: ok 11459 # correct SSSR count -205: ok 11460 # ring membership passed -205: ok 11461 # correct SSSR count -205: ok 11462 # ring membership passed -205: ok 11463 # correct SSSR count -205: ok 11464 # ring membership passed -205: ok 11465 # correct SSSR count -205: ok 11466 # ring membership passed -205: ok 11467 # correct SSSR count -205: ok 11468 # ring membership passed -205: ok 11469 # correct SSSR count -205: ok 11470 # ring membership passed -205: ok 11471 # correct SSSR count -205: ok 11472 # ring membership passed -205: ok 11473 # correct SSSR count -205: ok 11474 # ring membership passed -205: ok 11475 # correct ring bond data -205: ok 11476 # correct ring bond data -205: ok 11477 # correct ring bond data -205: ok 11478 # correct ring bond data -205: ok 11479 # correct ring bond data -205: ok 11480 # correct ring bond data -205: ok 11481 # correct ring bond data -205: ok 11482 # correct ring bond data -205: ok 11483 # correct ring bond data -205: ok 11484 # correct ring bond data -205: ok 11485 # correct ring bond data -205: ok 11486 # correct ring bond data -205: ok 11487 # correct ring bond data -205: ok 11488 # correct ring bond data -205: ok 11489 # correct ring bond data -205: ok 11490 # correct ring bond data -205: ok 11491 # correct ring bond data -205: ok 11492 # correct ring bond data -205: ok 11493 # correct ring bond data -205: ok 11494 # correct ring bond data -205: ok 11495 # SSSR size matches reference -205: ok 11496 # correct SSSR count -205: ok 11497 # ring membership passed -205: ok 11498 # correct SSSR count -205: ok 11499 # ring membership passed -205: ok 11500 # correct SSSR count -205: ok 11501 # ring membership passed -205: ok 11502 # correct SSSR count -205: ok 11503 # ring membership passed -205: ok 11504 # correct SSSR count -205: ok 11505 # ring membership passed -205: ok 11506 # correct SSSR count -205: ok 11507 # ring membership passed -205: ok 11508 # correct SSSR count -205: ok 11509 # ring membership passed -205: ok 11510 # correct SSSR count -205: ok 11511 # ring membership passed -205: ok 11512 # correct SSSR count -205: ok 11513 # ring membership passed -205: ok 11514 # correct SSSR count -205: ok 11515 # ring membership passed -205: ok 11516 # correct SSSR count -205: ok 11517 # ring membership passed -205: ok 11518 # correct SSSR count -205: ok 11519 # ring membership passed -205: ok 11520 # correct SSSR count -205: ok 11521 # ring membership passed -205: ok 11522 # correct SSSR count -205: ok 11523 # ring membership passed -205: ok 11524 # correct SSSR count -205: ok 11525 # ring membership passed -205: ok 11526 # correct SSSR count -205: ok 11527 # ring membership passed -205: ok 11528 # correct SSSR count -205: ok 11529 # ring membership passed -205: ok 11530 # correct SSSR count -205: ok 11531 # ring membership passed -205: ok 11532 # correct SSSR count -205: ok 11533 # ring membership passed -205: ok 11534 # correct ring bond data -205: ok 11535 # correct ring bond data -205: ok 11536 # correct ring bond data -205: ok 11537 # correct ring bond data -205: ok 11538 # correct ring bond data -205: ok 11539 # correct ring bond data -205: ok 11540 # correct ring bond data -205: ok 11541 # correct ring bond data -205: ok 11542 # correct ring bond data -205: ok 11543 # correct ring bond data -205: ok 11544 # correct ring bond data -205: ok 11545 # correct ring bond data -205: ok 11546 # correct ring bond data -205: ok 11547 # correct ring bond data -205: ok 11548 # correct ring bond data -205: ok 11549 # correct ring bond data -205: ok 11550 # correct ring bond data -205: ok 11551 # correct ring bond data -205: ok 11552 # correct ring bond data -205: ok 11553 # correct ring bond data -205: ok 11554 # correct ring bond data -205: ok 11555 # SSSR size matches reference -205: ok 11556 # correct SSSR count -205: ok 11557 # ring membership passed -205: ok 11558 # correct SSSR count -205: ok 11559 # ring membership passed -205: ok 11560 # correct SSSR count -205: ok 11561 # ring membership passed -205: ok 11562 # correct SSSR count -205: ok 11563 # ring membership passed -205: ok 11564 # correct SSSR count -205: ok 11565 # ring membership passed -205: ok 11566 # correct SSSR count -205: ok 11567 # ring membership passed -205: ok 11568 # correct SSSR count -205: ok 11569 # ring membership passed -205: ok 11570 # correct SSSR count -205: ok 11571 # ring membership passed -205: ok 11572 # correct SSSR count -205: ok 11573 # ring membership passed -205: ok 11574 # correct SSSR count -205: ok 11575 # ring membership passed -205: ok 11576 # correct SSSR count -205: ok 11577 # ring membership passed -205: ok 11578 # correct SSSR count -205: ok 11579 # ring membership passed -205: ok 11580 # correct SSSR count -205: ok 11581 # ring membership passed -205: ok 11582 # correct SSSR count -205: ok 11583 # ring membership passed -205: ok 11584 # correct SSSR count -205: ok 11585 # ring membership passed -205: ok 11586 # correct SSSR count -205: ok 11587 # ring membership passed -205: ok 11588 # correct SSSR count -205: ok 11589 # ring membership passed -205: ok 11590 # correct SSSR count -205: ok 11591 # ring membership passed -205: ok 11592 # correct SSSR count -205: ok 11593 # ring membership passed -205: ok 11594 # correct SSSR count -205: ok 11595 # ring membership passed -205: ok 11596 # correct ring bond data -205: ok 11597 # correct ring bond data -205: ok 11598 # correct ring bond data -205: ok 11599 # correct ring bond data -205: ok 11600 # correct ring bond data -205: ok 11601 # correct ring bond data -205: ok 11602 # correct ring bond data -205: ok 11603 # correct ring bond data -205: ok 11604 # correct ring bond data -205: ok 11605 # correct ring bond data -205: ok 11606 # correct ring bond data -205: ok 11607 # correct ring bond data -205: ok 11608 # SSSR size matches reference -205: ok 11609 # correct SSSR count -205: ok 11610 # ring membership passed -205: ok 11611 # correct SSSR count -205: ok 11612 # ring membership passed -205: ok 11613 # correct SSSR count -205: ok 11614 # ring membership passed -205: ok 11615 # correct SSSR count -205: ok 11616 # ring membership passed -205: ok 11617 # correct SSSR count -205: ok 11618 # ring membership passed -205: ok 11619 # correct SSSR count -205: ok 11620 # ring membership passed -205: ok 11621 # correct SSSR count -205: ok 11622 # ring membership passed -205: ok 11623 # correct SSSR count -205: ok 11624 # ring membership passed -205: ok 11625 # correct SSSR count -205: ok 11626 # ring membership passed -205: ok 11627 # correct SSSR count -205: ok 11628 # ring membership passed -205: ok 11629 # correct SSSR count -205: ok 11630 # ring membership passed -205: ok 11631 # correct ring bond data -205: ok 11632 # correct ring bond data -205: ok 11633 # correct ring bond data -205: ok 11634 # correct ring bond data -205: ok 11635 # correct ring bond data -205: ok 11636 # correct ring bond data -205: ok 11637 # correct ring bond data -205: ok 11638 # correct ring bond data -205: ok 11639 # correct ring bond data -205: ok 11640 # correct ring bond data -205: ok 11641 # correct ring bond data -205: ok 11642 # correct ring bond data -205: ok 11643 # correct ring bond data -205: ok 11644 # correct ring bond data -205: ok 11645 # correct ring bond data -205: ok 11646 # correct ring bond data -205: ok 11647 # correct ring bond data -205: ok 11648 # correct ring bond data -205: ok 11649 # correct ring bond data -205: ok 11650 # correct ring bond data -205: ok 11651 # SSSR size matches reference -205: ok 11652 # correct SSSR count -205: ok 11653 # ring membership passed -205: ok 11654 # correct SSSR count -205: ok 11655 # ring membership passed -205: ok 11656 # correct SSSR count -205: ok 11657 # ring membership passed -205: ok 11658 # correct SSSR count -205: ok 11659 # ring membership passed -205: ok 11660 # correct SSSR count -205: ok 11661 # ring membership passed -205: ok 11662 # correct SSSR count -205: ok 11663 # ring membership passed -205: ok 11664 # correct SSSR count -205: ok 11665 # ring membership passed -205: ok 11666 # correct SSSR count -205: ok 11667 # ring membership passed -205: ok 11668 # correct SSSR count -205: ok 11669 # ring membership passed -205: ok 11670 # correct SSSR count -205: ok 11671 # ring membership passed -205: ok 11672 # correct SSSR count -205: ok 11673 # ring membership passed -205: ok 11674 # correct SSSR count -205: ok 11675 # ring membership passed -205: ok 11676 # correct SSSR count -205: ok 11677 # ring membership passed -205: ok 11678 # correct SSSR count -205: ok 11679 # ring membership passed -205: ok 11680 # correct SSSR count -205: ok 11681 # ring membership passed -205: ok 11682 # correct SSSR count -205: ok 11683 # ring membership passed -205: ok 11684 # correct SSSR count -205: ok 11685 # ring membership passed -205: ok 11686 # correct SSSR count -205: ok 11687 # ring membership passed -205: ok 11688 # correct SSSR count -205: ok 11689 # ring membership passed -205: ok 11690 # correct ring bond data -205: ok 11691 # correct ring bond data -205: ok 11692 # correct ring bond data -205: ok 11693 # correct ring bond data -205: ok 11694 # correct ring bond data -205: ok 11695 # correct ring bond data -205: ok 11696 # correct ring bond data -205: ok 11697 # correct ring bond data -205: ok 11698 # correct ring bond data -205: ok 11699 # correct ring bond data -205: ok 11700 # correct ring bond data -205: ok 11701 # correct ring bond data -205: ok 11702 # correct ring bond data -205: ok 11703 # SSSR size matches reference -205: ok 11704 # correct SSSR count -205: ok 11705 # ring membership passed -205: ok 11706 # correct SSSR count -205: ok 11707 # ring membership passed -205: ok 11708 # correct SSSR count -205: ok 11709 # ring membership passed -205: ok 11710 # correct SSSR count -205: ok 11711 # ring membership passed -205: ok 11712 # correct SSSR count -205: ok 11713 # ring membership passed -205: ok 11714 # correct SSSR count -205: ok 11715 # ring membership passed -205: ok 11716 # correct SSSR count -205: ok 11717 # ring membership passed -205: ok 11718 # correct SSSR count -205: ok 11719 # ring membership passed -205: ok 11720 # correct SSSR count -205: ok 11721 # ring membership passed -205: ok 11722 # correct SSSR count -205: ok 11723 # ring membership passed -205: ok 11724 # correct SSSR count -205: ok 11725 # ring membership passed -205: ok 11726 # correct SSSR count -205: ok 11727 # ring membership passed -205: ok 11728 # correct ring bond data -205: ok 11729 # correct ring bond data -205: ok 11730 # correct ring bond data -205: ok 11731 # correct ring bond data -205: ok 11732 # correct ring bond data -205: ok 11733 # correct ring bond data -205: ok 11734 # correct ring bond data -205: ok 11735 # correct ring bond data -205: ok 11736 # correct ring bond data -205: ok 11737 # correct ring bond data -205: ok 11738 # correct ring bond data -205: ok 11739 # correct ring bond data -205: ok 11740 # correct ring bond data -205: ok 11741 # correct ring bond data -205: ok 11742 # correct ring bond data -205: ok 11743 # correct ring bond data -205: ok 11744 # correct ring bond data -205: ok 11745 # correct ring bond data -205: ok 11746 # correct ring bond data -205: ok 11747 # correct ring bond data -205: ok 11748 # correct ring bond data -205: ok 11749 # correct ring bond data -205: ok 11750 # correct ring bond data -205: ok 11751 # correct ring bond data -205: ok 11752 # correct ring bond data -205: ok 11753 # correct ring bond data -205: ok 11754 # correct ring bond data -205: ok 11755 # correct ring bond data -205: ok 11756 # correct ring bond data -205: ok 11757 # SSSR size matches reference -205: ok 11758 # correct SSSR count -205: ok 11759 # ring membership passed -205: ok 11760 # correct SSSR count -205: ok 11761 # ring membership passed -205: ok 11762 # correct SSSR count -205: ok 11763 # ring membership passed -205: ok 11764 # correct SSSR count -205: ok 11765 # ring membership passed -205: ok 11766 # correct SSSR count -205: ok 11767 # ring membership passed -205: ok 11768 # correct SSSR count -205: ok 11769 # ring membership passed -205: ok 11770 # correct SSSR count -205: ok 11771 # ring membership passed -205: ok 11772 # correct SSSR count -205: ok 11773 # ring membership passed -205: ok 11774 # correct SSSR count -205: ok 11775 # ring membership passed -205: ok 11776 # correct SSSR count -205: ok 11777 # ring membership passed -205: ok 11778 # correct SSSR count -205: ok 11779 # ring membership passed -205: ok 11780 # correct SSSR count -205: ok 11781 # ring membership passed -205: ok 11782 # correct SSSR count -205: ok 11783 # ring membership passed -205: ok 11784 # correct SSSR count -205: ok 11785 # ring membership passed -205: ok 11786 # correct SSSR count -205: ok 11787 # ring membership passed -205: ok 11788 # correct SSSR count -205: ok 11789 # ring membership passed -205: ok 11790 # correct SSSR count -205: ok 11791 # ring membership passed -205: ok 11792 # correct SSSR count -205: ok 11793 # ring membership passed -205: ok 11794 # correct SSSR count -205: ok 11795 # ring membership passed -205: ok 11796 # correct SSSR count -205: ok 11797 # ring membership passed -205: ok 11798 # correct SSSR count -205: ok 11799 # ring membership passed -205: ok 11800 # correct SSSR count -205: ok 11801 # ring membership passed -205: ok 11802 # correct SSSR count -205: ok 11803 # ring membership passed -205: ok 11804 # correct SSSR count -205: ok 11805 # ring membership passed -205: ok 11806 # correct SSSR count -205: ok 11807 # ring membership passed -205: ok 11808 # correct SSSR count -205: ok 11809 # ring membership passed -205: ok 11810 # correct ring bond data -205: ok 11811 # correct ring bond data -205: ok 11812 # correct ring bond data -205: ok 11813 # correct ring bond data -205: ok 11814 # correct ring bond data -205: ok 11815 # correct ring bond data -205: ok 11816 # correct ring bond data -205: ok 11817 # correct ring bond data -205: ok 11818 # correct ring bond data -205: ok 11819 # correct ring bond data -205: ok 11820 # correct ring bond data -205: ok 11821 # correct ring bond data -205: ok 11822 # correct ring bond data -205: ok 11823 # correct ring bond data -205: ok 11824 # correct ring bond data -205: ok 11825 # correct ring bond data -205: ok 11826 # correct ring bond data -205: ok 11827 # correct ring bond data -205: ok 11828 # correct ring bond data -205: ok 11829 # correct ring bond data -205: ok 11830 # correct ring bond data -205: ok 11831 # correct ring bond data -205: ok 11832 # correct ring bond data -205: ok 11833 # correct ring bond data -205: ok 11834 # correct ring bond data -205: ok 11835 # correct ring bond data -205: ok 11836 # correct ring bond data -205: ok 11837 # correct ring bond data -205: ok 11838 # correct ring bond data -205: ok 11839 # correct ring bond data -205: ok 11840 # correct ring bond data -205: ok 11841 # SSSR size matches reference -205: ok 11842 # correct SSSR count -205: ok 11843 # ring membership passed -205: ok 11844 # correct SSSR count -205: ok 11845 # ring membership passed -205: ok 11846 # correct SSSR count -205: ok 11847 # ring membership passed -205: ok 11848 # correct SSSR count -205: ok 11849 # ring membership passed -205: ok 11850 # correct SSSR count -205: ok 11851 # ring membership passed -205: ok 11852 # correct SSSR count -205: ok 11853 # ring membership passed -205: ok 11854 # correct SSSR count -205: ok 11855 # ring membership passed -205: ok 11856 # correct SSSR count -205: ok 11857 # ring membership passed -205: ok 11858 # correct SSSR count -205: ok 11859 # ring membership passed -205: ok 11860 # correct SSSR count -205: ok 11861 # ring membership passed -205: ok 11862 # correct SSSR count -205: ok 11863 # ring membership passed -205: ok 11864 # correct SSSR count -205: ok 11865 # ring membership passed -205: ok 11866 # correct SSSR count -205: ok 11867 # ring membership passed -205: ok 11868 # correct SSSR count -205: ok 11869 # ring membership passed -205: ok 11870 # correct SSSR count -205: ok 11871 # ring membership passed -205: ok 11872 # correct SSSR count -205: ok 11873 # ring membership passed -205: ok 11874 # correct SSSR count -205: ok 11875 # ring membership passed -205: ok 11876 # correct SSSR count -205: ok 11877 # ring membership passed -205: ok 11878 # correct SSSR count -205: ok 11879 # ring membership passed -205: ok 11880 # correct SSSR count -205: ok 11881 # ring membership passed -205: ok 11882 # correct SSSR count -205: ok 11883 # ring membership passed -205: ok 11884 # correct SSSR count -205: ok 11885 # ring membership passed -205: ok 11886 # correct SSSR count -205: ok 11887 # ring membership passed -205: ok 11888 # correct SSSR count -205: ok 11889 # ring membership passed -205: ok 11890 # correct SSSR count -205: ok 11891 # ring membership passed -205: ok 11892 # correct SSSR count -205: ok 11893 # ring membership passed -205: ok 11894 # correct SSSR count -205: ok 11895 # ring membership passed -205: ok 11896 # correct SSSR count -205: ok 11897 # ring membership passed -205: ok 11898 # correct SSSR count -205: ok 11899 # ring membership passed -205: ok 11900 # correct ring bond data -205: ok 11901 # correct ring bond data -205: ok 11902 # correct ring bond data -205: ok 11903 # correct ring bond data -205: ok 11904 # correct ring bond data -205: ok 11905 # correct ring bond data -205: ok 11906 # correct ring bond data -205: ok 11907 # correct ring bond data -205: ok 11908 # correct ring bond data -205: ok 11909 # correct ring bond data -205: ok 11910 # correct ring bond data -205: ok 11911 # correct ring bond data -205: ok 11912 # correct ring bond data -205: ok 11913 # correct ring bond data -205: ok 11914 # correct ring bond data -205: ok 11915 # SSSR size matches reference -205: ok 11916 # correct SSSR count -205: ok 11917 # ring membership passed -205: ok 11918 # correct SSSR count -205: ok 11919 # ring membership passed -205: ok 11920 # correct SSSR count -205: ok 11921 # ring membership passed -205: ok 11922 # correct SSSR count -205: ok 11923 # ring membership passed -205: ok 11924 # correct SSSR count -205: ok 11925 # ring membership passed -205: ok 11926 # correct SSSR count -205: ok 11927 # ring membership passed -205: ok 11928 # correct SSSR count -205: ok 11929 # ring membership passed -205: ok 11930 # correct SSSR count -205: ok 11931 # ring membership passed -205: ok 11932 # correct SSSR count -205: ok 11933 # ring membership passed -205: ok 11934 # correct SSSR count -205: ok 11935 # ring membership passed -205: ok 11936 # correct SSSR count -205: ok 11937 # ring membership passed -205: ok 11938 # correct SSSR count -205: ok 11939 # ring membership passed -205: ok 11940 # correct SSSR count -205: ok 11941 # ring membership passed -205: ok 11942 # correct SSSR count -205: ok 11943 # ring membership passed -205: ok 11944 # correct SSSR count -205: ok 11945 # ring membership passed -205: ok 11946 # correct ring bond data -205: ok 11947 # correct ring bond data -205: ok 11948 # correct ring bond data -205: ok 11949 # correct ring bond data -205: ok 11950 # correct ring bond data -205: ok 11951 # correct ring bond data -205: ok 11952 # correct ring bond data -205: ok 11953 # correct ring bond data -205: ok 11954 # correct ring bond data -205: ok 11955 # correct ring bond data -205: ok 11956 # correct ring bond data -205: ok 11957 # correct ring bond data -205: ok 11958 # correct ring bond data -205: ok 11959 # correct ring bond data -205: ok 11960 # correct ring bond data -205: ok 11961 # correct ring bond data -205: ok 11962 # correct ring bond data -205: ok 11963 # correct ring bond data -205: ok 11964 # correct ring bond data -205: ok 11965 # correct ring bond data -205: ok 11966 # correct ring bond data -205: ok 11967 # correct ring bond data -205: ok 11968 # correct ring bond data -205: ok 11969 # correct ring bond data -205: ok 11970 # correct ring bond data -205: ok 11971 # correct ring bond data -205: ok 11972 # correct ring bond data -205: ok 11973 # correct ring bond data -205: ok 11974 # correct ring bond data -205: ok 11975 # correct ring bond data -205: ok 11976 # correct ring bond data -205: ok 11977 # SSSR size matches reference -205: ok 11978 # correct SSSR count -205: ok 11979 # ring membership passed -205: ok 11980 # correct SSSR count -205: ok 11981 # ring membership passed -205: ok 11982 # correct SSSR count -205: ok 11983 # ring membership passed -205: ok 11984 # correct SSSR count -205: ok 11985 # ring membership passed -205: ok 11986 # correct SSSR count -205: ok 11987 # ring membership passed -205: ok 11988 # correct SSSR count -205: ok 11989 # ring membership passed -205: ok 11990 # correct SSSR count -205: ok 11991 # ring membership passed -205: ok 11992 # correct SSSR count -205: ok 11993 # ring membership passed -205: ok 11994 # correct SSSR count -205: ok 11995 # ring membership passed -205: ok 11996 # correct SSSR count -205: ok 11997 # ring membership passed -205: ok 11998 # correct SSSR count -205: ok 11999 # ring membership passed -205: ok 12000 # correct SSSR count -205: ok 12001 # ring membership passed -205: ok 12002 # correct SSSR count -205: ok 12003 # ring membership passed -205: ok 12004 # correct SSSR count -205: ok 12005 # ring membership passed -205: ok 12006 # correct SSSR count -205: ok 12007 # ring membership passed -205: ok 12008 # correct SSSR count -205: ok 12009 # ring membership passed -205: ok 12010 # correct SSSR count -205: ok 12011 # ring membership passed -205: ok 12012 # correct SSSR count -205: ok 12013 # ring membership passed -205: ok 12014 # correct SSSR count -205: ok 12015 # ring membership passed -205: ok 12016 # correct SSSR count -205: ok 12017 # ring membership passed -205: ok 12018 # correct SSSR count -205: ok 12019 # ring membership passed -205: ok 12020 # correct SSSR count -205: ok 12021 # ring membership passed -205: ok 12022 # correct SSSR count -205: ok 12023 # ring membership passed -205: ok 12024 # correct SSSR count -205: ok 12025 # ring membership passed -205: ok 12026 # correct SSSR count -205: ok 12027 # ring membership passed -205: ok 12028 # correct SSSR count -205: ok 12029 # ring membership passed -205: ok 12030 # correct SSSR count -205: ok 12031 # ring membership passed -205: ok 12032 # correct SSSR count -205: ok 12033 # ring membership passed -205: ok 12034 # correct ring bond data -205: ok 12035 # correct ring bond data -205: ok 12036 # correct ring bond data -205: ok 12037 # correct ring bond data -205: ok 12038 # correct ring bond data -205: ok 12039 # correct ring bond data -205: ok 12040 # correct ring bond data -205: ok 12041 # correct ring bond data -205: ok 12042 # correct ring bond data -205: ok 12043 # correct ring bond data -205: ok 12044 # correct ring bond data -205: ok 12045 # correct ring bond data -205: ok 12046 # correct ring bond data -205: ok 12047 # correct ring bond data -205: ok 12048 # correct ring bond data -205: ok 12049 # correct ring bond data -205: ok 12050 # correct ring bond data -205: ok 12051 # SSSR size matches reference -205: ok 12052 # correct SSSR count -205: ok 12053 # ring membership passed -205: ok 12054 # correct SSSR count -205: ok 12055 # ring membership passed -205: ok 12056 # correct SSSR count -205: ok 12057 # ring membership passed -205: ok 12058 # correct SSSR count -205: ok 12059 # ring membership passed -205: ok 12060 # correct SSSR count -205: ok 12061 # ring membership passed -205: ok 12062 # correct SSSR count -205: ok 12063 # ring membership passed -205: ok 12064 # correct SSSR count -205: ok 12065 # ring membership passed -205: ok 12066 # correct SSSR count -205: ok 12067 # ring membership passed -205: ok 12068 # correct SSSR count -205: ok 12069 # ring membership passed -205: ok 12070 # correct SSSR count -205: ok 12071 # ring membership passed -205: ok 12072 # correct SSSR count -205: ok 12073 # ring membership passed -205: ok 12074 # correct SSSR count -205: ok 12075 # ring membership passed -205: ok 12076 # correct SSSR count -205: ok 12077 # ring membership passed -205: ok 12078 # correct SSSR count -205: ok 12079 # ring membership passed -205: ok 12080 # correct SSSR count -205: ok 12081 # ring membership passed -205: ok 12082 # correct SSSR count -205: ok 12083 # ring membership passed -205: ok 12084 # correct SSSR count -205: ok 12085 # ring membership passed -205: ok 12086 # correct ring bond data -205: ok 12087 # correct ring bond data -205: ok 12088 # correct ring bond data -205: ok 12089 # correct ring bond data -205: ok 12090 # correct ring bond data -205: ok 12091 # correct ring bond data -205: ok 12092 # correct ring bond data -205: ok 12093 # correct ring bond data -205: ok 12094 # correct ring bond data -205: ok 12095 # correct ring bond data -205: ok 12096 # correct ring bond data -205: ok 12097 # correct ring bond data -205: ok 12098 # correct ring bond data -205: ok 12099 # correct ring bond data -205: ok 12100 # correct ring bond data -205: ok 12101 # correct ring bond data -205: ok 12102 # correct ring bond data -205: ok 12103 # correct ring bond data -205: ok 12104 # correct ring bond data -205: ok 12105 # correct ring bond data -205: ok 12106 # correct ring bond data -205: ok 12107 # correct ring bond data -205: ok 12108 # correct ring bond data -205: ok 12109 # correct ring bond data -205: ok 12110 # correct ring bond data -205: ok 12111 # correct ring bond data -205: ok 12112 # SSSR size matches reference -205: ok 12113 # correct SSSR count -205: ok 12114 # ring membership passed -205: ok 12115 # correct SSSR count -205: ok 12116 # ring membership passed -205: ok 12117 # correct SSSR count -205: ok 12118 # ring membership passed -205: ok 12119 # correct SSSR count -205: ok 12120 # ring membership passed -205: ok 12121 # correct SSSR count -205: ok 12122 # ring membership passed -205: ok 12123 # correct SSSR count -205: ok 12124 # ring membership passed -205: ok 12125 # correct SSSR count -205: ok 12126 # ring membership passed -205: ok 12127 # correct SSSR count -205: ok 12128 # ring membership passed -205: ok 12129 # correct SSSR count -205: ok 12130 # ring membership passed -205: ok 12131 # correct SSSR count -205: ok 12132 # ring membership passed -205: ok 12133 # correct SSSR count -205: ok 12134 # ring membership passed -205: ok 12135 # correct SSSR count -205: ok 12136 # ring membership passed -205: ok 12137 # correct SSSR count -205: ok 12138 # ring membership passed -205: ok 12139 # correct SSSR count -205: ok 12140 # ring membership passed -205: ok 12141 # correct SSSR count -205: ok 12142 # ring membership passed -205: ok 12143 # correct SSSR count -205: ok 12144 # ring membership passed -205: ok 12145 # correct SSSR count -205: ok 12146 # ring membership passed -205: ok 12147 # correct SSSR count -205: ok 12148 # ring membership passed -205: ok 12149 # correct SSSR count -205: ok 12150 # ring membership passed -205: ok 12151 # correct SSSR count -205: ok 12152 # ring membership passed -205: ok 12153 # correct SSSR count -205: ok 12154 # ring membership passed -205: ok 12155 # correct SSSR count -205: ok 12156 # ring membership passed -205: ok 12157 # correct SSSR count -205: ok 12158 # ring membership passed -205: ok 12159 # correct SSSR count -205: ok 12160 # ring membership passed -205: ok 12161 # correct ring bond data -205: ok 12162 # correct ring bond data -205: ok 12163 # correct ring bond data -205: ok 12164 # correct ring bond data -205: ok 12165 # correct ring bond data -205: ok 12166 # correct ring bond data -205: ok 12167 # correct ring bond data -205: ok 12168 # correct ring bond data -205: ok 12169 # correct ring bond data -205: ok 12170 # correct ring bond data -205: ok 12171 # correct ring bond data -205: ok 12172 # correct ring bond data -205: ok 12173 # correct ring bond data -205: ok 12174 # correct ring bond data -205: ok 12175 # correct ring bond data -205: ok 12176 # correct ring bond data -205: ok 12177 # correct ring bond data -205: ok 12178 # correct ring bond data -205: ok 12179 # correct ring bond data -205: ok 12180 # correct ring bond data -205: ok 12181 # correct ring bond data -205: ok 12182 # correct ring bond data -205: ok 12183 # correct ring bond data -205: ok 12184 # correct ring bond data -205: ok 12185 # correct ring bond data -205: ok 12186 # correct ring bond data -205: ok 12187 # correct ring bond data -205: ok 12188 # correct ring bond data -205: ok 12189 # SSSR size matches reference -205: ok 12190 # correct SSSR count -205: ok 12191 # ring membership passed -205: ok 12192 # correct SSSR count -205: ok 12193 # ring membership passed -205: ok 12194 # correct SSSR count -205: ok 12195 # ring membership passed -205: ok 12196 # correct SSSR count -205: ok 12197 # ring membership passed -205: ok 12198 # correct SSSR count -205: ok 12199 # ring membership passed -205: ok 12200 # correct SSSR count -205: ok 12201 # ring membership passed -205: ok 12202 # correct SSSR count -205: ok 12203 # ring membership passed -205: ok 12204 # correct SSSR count -205: ok 12205 # ring membership passed -205: ok 12206 # correct SSSR count -205: ok 12207 # ring membership passed -205: ok 12208 # correct SSSR count -205: ok 12209 # ring membership passed -205: ok 12210 # correct SSSR count -205: ok 12211 # ring membership passed -205: ok 12212 # correct SSSR count -205: ok 12213 # ring membership passed -205: ok 12214 # correct SSSR count -205: ok 12215 # ring membership passed -205: ok 12216 # correct SSSR count -205: ok 12217 # ring membership passed -205: ok 12218 # correct SSSR count -205: ok 12219 # ring membership passed -205: ok 12220 # correct SSSR count -205: ok 12221 # ring membership passed -205: ok 12222 # correct SSSR count -205: ok 12223 # ring membership passed -205: ok 12224 # correct SSSR count -205: ok 12225 # ring membership passed -205: ok 12226 # correct SSSR count -205: ok 12227 # ring membership passed -205: ok 12228 # correct SSSR count -205: ok 12229 # ring membership passed -205: ok 12230 # correct SSSR count -205: ok 12231 # ring membership passed -205: ok 12232 # correct SSSR count -205: ok 12233 # ring membership passed -205: ok 12234 # correct SSSR count -205: ok 12235 # ring membership passed -205: ok 12236 # correct SSSR count -205: ok 12237 # ring membership passed -205: ok 12238 # correct SSSR count -205: ok 12239 # ring membership passed -205: ok 12240 # correct SSSR count -205: ok 12241 # ring membership passed -205: ok 12242 # correct ring bond data -205: ok 12243 # correct ring bond data -205: ok 12244 # correct ring bond data -205: ok 12245 # correct ring bond data -205: ok 12246 # correct ring bond data -205: ok 12247 # correct ring bond data -205: ok 12248 # correct ring bond data -205: ok 12249 # correct ring bond data -205: ok 12250 # correct ring bond data -205: ok 12251 # SSSR size matches reference -205: ok 12252 # correct SSSR count -205: ok 12253 # ring membership passed -205: ok 12254 # correct SSSR count -205: ok 12255 # ring membership passed -205: ok 12256 # correct SSSR count -205: ok 12257 # ring membership passed -205: ok 12258 # correct SSSR count -205: ok 12259 # ring membership passed -205: ok 12260 # correct SSSR count -205: ok 12261 # ring membership passed -205: ok 12262 # correct SSSR count -205: ok 12263 # ring membership passed -205: ok 12264 # correct SSSR count -205: ok 12265 # ring membership passed -205: ok 12266 # correct SSSR count -205: ok 12267 # ring membership passed -205: ok 12268 # correct SSSR count -205: ok 12269 # ring membership passed -205: ok 12270 # correct ring bond data -205: ok 12271 # correct ring bond data -205: ok 12272 # correct ring bond data -205: ok 12273 # correct ring bond data -205: ok 12274 # correct ring bond data -205: ok 12275 # correct ring bond data -205: ok 12276 # correct ring bond data -205: ok 12277 # correct ring bond data -205: ok 12278 # correct ring bond data -205: ok 12279 # correct ring bond data -205: ok 12280 # correct ring bond data -205: ok 12281 # correct ring bond data -205: ok 12282 # correct ring bond data -205: ok 12283 # correct ring bond data -205: ok 12284 # correct ring bond data -205: ok 12285 # correct ring bond data -205: ok 12286 # correct ring bond data -205: ok 12287 # correct ring bond data -205: ok 12288 # correct ring bond data -205: ok 12289 # correct ring bond data -205: ok 12290 # correct ring bond data -205: ok 12291 # correct ring bond data -205: ok 12292 # SSSR size matches reference -205: ok 12293 # correct SSSR count -205: ok 12294 # ring membership passed -205: ok 12295 # correct SSSR count -205: ok 12296 # ring membership passed -205: ok 12297 # correct SSSR count -205: ok 12298 # ring membership passed -205: ok 12299 # correct SSSR count -205: ok 12300 # ring membership passed -205: ok 12301 # correct SSSR count -205: ok 12302 # ring membership passed -205: ok 12303 # correct SSSR count -205: ok 12304 # ring membership passed -205: ok 12305 # correct SSSR count -205: ok 12306 # ring membership passed -205: ok 12307 # correct SSSR count -205: ok 12308 # ring membership passed -205: ok 12309 # correct SSSR count -205: ok 12310 # ring membership passed -205: ok 12311 # correct SSSR count -205: ok 12312 # ring membership passed -205: ok 12313 # correct SSSR count -205: ok 12314 # ring membership passed -205: ok 12315 # correct SSSR count -205: ok 12316 # ring membership passed -205: ok 12317 # correct SSSR count -205: ok 12318 # ring membership passed -205: ok 12319 # correct SSSR count -205: ok 12320 # ring membership passed -205: ok 12321 # correct SSSR count -205: ok 12322 # ring membership passed -205: ok 12323 # correct SSSR count -205: ok 12324 # ring membership passed -205: ok 12325 # correct SSSR count -205: ok 12326 # ring membership passed -205: ok 12327 # correct SSSR count -205: ok 12328 # ring membership passed -205: ok 12329 # correct SSSR count -205: ok 12330 # ring membership passed -205: ok 12331 # correct SSSR count -205: ok 12332 # ring membership passed -205: ok 12333 # correct SSSR count -205: ok 12334 # ring membership passed -205: ok 12335 # correct ring bond data -205: ok 12336 # correct ring bond data -205: ok 12337 # correct ring bond data -205: ok 12338 # correct ring bond data -205: ok 12339 # correct ring bond data -205: ok 12340 # correct ring bond data -205: ok 12341 # correct ring bond data -205: ok 12342 # correct ring bond data -205: ok 12343 # correct ring bond data -205: ok 12344 # correct ring bond data -205: ok 12345 # correct ring bond data -205: ok 12346 # correct ring bond data -205: ok 12347 # correct ring bond data -205: ok 12348 # correct ring bond data -205: ok 12349 # correct ring bond data -205: ok 12350 # correct ring bond data -205: ok 12351 # correct ring bond data -205: ok 12352 # correct ring bond data -205: ok 12353 # correct ring bond data -205: ok 12354 # correct ring bond data -205: ok 12355 # correct ring bond data -205: ok 12356 # correct ring bond data -205: ok 12357 # correct ring bond data -205: ok 12358 # correct ring bond data -205: ok 12359 # correct ring bond data -205: ok 12360 # correct ring bond data -205: ok 12361 # SSSR size matches reference -205: ok 12362 # correct SSSR count -205: ok 12363 # ring membership passed -205: ok 12364 # correct SSSR count -205: ok 12365 # ring membership passed -205: ok 12366 # correct SSSR count -205: ok 12367 # ring membership passed -205: ok 12368 # correct SSSR count -205: ok 12369 # ring membership passed -205: ok 12370 # correct SSSR count -205: ok 12371 # ring membership passed -205: ok 12372 # correct SSSR count -205: ok 12373 # ring membership passed -205: ok 12374 # correct SSSR count -205: ok 12375 # ring membership passed -205: ok 12376 # correct SSSR count -205: ok 12377 # ring membership passed -205: ok 12378 # correct SSSR count -205: ok 12379 # ring membership passed -205: ok 12380 # correct SSSR count -205: ok 12381 # ring membership passed -205: ok 12382 # correct SSSR count -205: ok 12383 # ring membership passed -205: ok 12384 # correct SSSR count -205: ok 12385 # ring membership passed -205: ok 12386 # correct SSSR count -205: ok 12387 # ring membership passed -205: ok 12388 # correct SSSR count -205: ok 12389 # ring membership passed -205: ok 12390 # correct SSSR count -205: ok 12391 # ring membership passed -205: ok 12392 # correct SSSR count -205: ok 12393 # ring membership passed -205: ok 12394 # correct SSSR count -205: ok 12395 # ring membership passed -205: ok 12396 # correct SSSR count -205: ok 12397 # ring membership passed -205: ok 12398 # correct SSSR count -205: ok 12399 # ring membership passed -205: ok 12400 # correct SSSR count -205: ok 12401 # ring membership passed -205: ok 12402 # correct SSSR count -205: ok 12403 # ring membership passed -205: ok 12404 # correct SSSR count -205: ok 12405 # ring membership passed -205: ok 12406 # correct SSSR count -205: ok 12407 # ring membership passed -205: ok 12408 # correct SSSR count -205: ok 12409 # ring membership passed -205: ok 12410 # correct SSSR count -205: ok 12411 # ring membership passed -205: ok 12412 # correct ring bond data -205: ok 12413 # correct ring bond data -205: ok 12414 # correct ring bond data -205: ok 12415 # correct ring bond data -205: ok 12416 # correct ring bond data -205: ok 12417 # correct ring bond data -205: ok 12418 # correct ring bond data -205: ok 12419 # correct ring bond data -205: ok 12420 # correct ring bond data -205: ok 12421 # correct ring bond data -205: ok 12422 # correct ring bond data -205: ok 12423 # correct ring bond data -205: ok 12424 # correct ring bond data -205: ok 12425 # correct ring bond data -205: ok 12426 # correct ring bond data -205: ok 12427 # correct ring bond data -205: ok 12428 # correct ring bond data -205: ok 12429 # correct ring bond data -205: ok 12430 # correct ring bond data -205: ok 12431 # correct ring bond data -205: ok 12432 # correct ring bond data -205: ok 12433 # correct ring bond data -205: ok 12434 # correct ring bond data -205: ok 12435 # correct ring bond data -205: ok 12436 # correct ring bond data -205: ok 12437 # correct ring bond data -205: ok 12438 # correct ring bond data -205: ok 12439 # correct ring bond data -205: ok 12440 # correct ring bond data -205: ok 12441 # SSSR size matches reference -205: ok 12442 # correct SSSR count -205: ok 12443 # ring membership passed -205: ok 12444 # correct SSSR count -205: ok 12445 # ring membership passed -205: ok 12446 # correct SSSR count -205: ok 12447 # ring membership passed -205: ok 12448 # correct SSSR count -205: ok 12449 # ring membership passed -205: ok 12450 # correct SSSR count -205: ok 12451 # ring membership passed -205: ok 12452 # correct SSSR count -205: ok 12453 # ring membership passed -205: ok 12454 # correct SSSR count -205: ok 12455 # ring membership passed -205: ok 12456 # correct SSSR count -205: ok 12457 # ring membership passed -205: ok 12458 # correct SSSR count -205: ok 12459 # ring membership passed -205: ok 12460 # correct SSSR count -205: ok 12461 # ring membership passed -205: ok 12462 # correct SSSR count -205: ok 12463 # ring membership passed -205: ok 12464 # correct SSSR count -205: ok 12465 # ring membership passed -205: ok 12466 # correct SSSR count -205: ok 12467 # ring membership passed -205: ok 12468 # correct SSSR count -205: ok 12469 # ring membership passed -205: ok 12470 # correct SSSR count -205: ok 12471 # ring membership passed -205: ok 12472 # correct SSSR count -205: ok 12473 # ring membership passed -205: ok 12474 # correct SSSR count -205: ok 12475 # ring membership passed -205: ok 12476 # correct SSSR count -205: ok 12477 # ring membership passed -205: ok 12478 # correct SSSR count -205: ok 12479 # ring membership passed -205: ok 12480 # correct SSSR count -205: ok 12481 # ring membership passed -205: ok 12482 # correct SSSR count -205: ok 12483 # ring membership passed -205: ok 12484 # correct SSSR count -205: ok 12485 # ring membership passed -205: ok 12486 # correct SSSR count -205: ok 12487 # ring membership passed -205: ok 12488 # correct SSSR count -205: ok 12489 # ring membership passed -205: ok 12490 # correct SSSR count -205: ok 12491 # ring membership passed -205: ok 12492 # correct SSSR count -205: ok 12493 # ring membership passed -205: ok 12494 # correct SSSR count -205: ok 12495 # ring membership passed -205: ok 12496 # correct SSSR count -205: ok 12497 # ring membership passed -205: ok 12498 # correct ring bond data -205: ok 12499 # correct ring bond data -205: ok 12500 # correct ring bond data -205: ok 12501 # correct ring bond data -205: ok 12502 # correct ring bond data -205: ok 12503 # correct ring bond data -205: ok 12504 # correct ring bond data -205: ok 12505 # correct ring bond data -205: ok 12506 # correct ring bond data -205: ok 12507 # correct ring bond data -205: ok 12508 # correct ring bond data -205: ok 12509 # correct ring bond data -205: ok 12510 # correct ring bond data -205: ok 12511 # correct ring bond data -205: ok 12512 # correct ring bond data -205: ok 12513 # correct ring bond data -205: ok 12514 # correct ring bond data -205: ok 12515 # correct ring bond data -205: ok 12516 # correct ring bond data -205: ok 12517 # correct ring bond data -205: ok 12518 # correct ring bond data -205: ok 12519 # correct ring bond data -205: ok 12520 # correct ring bond data -205: ok 12521 # correct ring bond data -205: ok 12522 # SSSR size matches reference -205: ok 12523 # correct SSSR count -205: ok 12524 # ring membership passed -205: ok 12525 # correct SSSR count -205: ok 12526 # ring membership passed -205: ok 12527 # correct SSSR count -205: ok 12528 # ring membership passed -205: ok 12529 # correct SSSR count -205: ok 12530 # ring membership passed -205: ok 12531 # correct SSSR count -205: ok 12532 # ring membership passed -205: ok 12533 # correct SSSR count -205: ok 12534 # ring membership passed -205: ok 12535 # correct SSSR count -205: ok 12536 # ring membership passed -205: ok 12537 # correct SSSR count -205: ok 12538 # ring membership passed -205: ok 12539 # correct SSSR count -205: ok 12540 # ring membership passed -205: ok 12541 # correct SSSR count -205: ok 12542 # ring membership passed -205: ok 12543 # correct SSSR count -205: ok 12544 # ring membership passed -205: ok 12545 # correct SSSR count -205: ok 12546 # ring membership passed -205: ok 12547 # correct SSSR count -205: ok 12548 # ring membership passed -205: ok 12549 # correct SSSR count -205: ok 12550 # ring membership passed -205: ok 12551 # correct SSSR count -205: ok 12552 # ring membership passed -205: ok 12553 # correct SSSR count -205: ok 12554 # ring membership passed -205: ok 12555 # correct SSSR count -205: ok 12556 # ring membership passed -205: ok 12557 # correct SSSR count -205: ok 12558 # ring membership passed -205: ok 12559 # correct SSSR count -205: ok 12560 # ring membership passed -205: ok 12561 # correct SSSR count -205: ok 12562 # ring membership passed -205: ok 12563 # correct SSSR count -205: ok 12564 # ring membership passed -205: ok 12565 # correct SSSR count -205: ok 12566 # ring membership passed -205: ok 12567 # correct SSSR count -205: ok 12568 # ring membership passed -205: ok 12569 # correct ring bond data -205: ok 12570 # correct ring bond data -205: ok 12571 # correct ring bond data -205: ok 12572 # correct ring bond data -205: ok 12573 # correct ring bond data -205: ok 12574 # correct ring bond data -205: ok 12575 # correct ring bond data -205: ok 12576 # correct ring bond data -205: ok 12577 # correct ring bond data -205: ok 12578 # correct ring bond data -205: ok 12579 # correct ring bond data -205: ok 12580 # correct ring bond data -205: ok 12581 # correct ring bond data -205: ok 12582 # correct ring bond data -205: ok 12583 # correct ring bond data -205: ok 12584 # SSSR size matches reference -205: ok 12585 # correct SSSR count -205: ok 12586 # ring membership passed -205: ok 12587 # correct SSSR count -205: ok 12588 # ring membership passed -205: ok 12589 # correct SSSR count -205: ok 12590 # ring membership passed -205: ok 12591 # correct SSSR count -205: ok 12592 # ring membership passed -205: ok 12593 # correct SSSR count -205: ok 12594 # ring membership passed -205: ok 12595 # correct SSSR count -205: ok 12596 # ring membership passed -205: ok 12597 # correct SSSR count -205: ok 12598 # ring membership passed -205: ok 12599 # correct SSSR count -205: ok 12600 # ring membership passed -205: ok 12601 # correct SSSR count -205: ok 12602 # ring membership passed -205: ok 12603 # correct SSSR count -205: ok 12604 # ring membership passed -205: ok 12605 # correct SSSR count -205: ok 12606 # ring membership passed -205: ok 12607 # correct SSSR count -205: ok 12608 # ring membership passed -205: ok 12609 # correct SSSR count -205: ok 12610 # ring membership passed -205: ok 12611 # correct SSSR count -205: ok 12612 # ring membership passed -205: ok 12613 # correct SSSR count -205: ok 12614 # ring membership passed -205: ok 12615 # correct ring bond data -205: ok 12616 # correct ring bond data -205: ok 12617 # correct ring bond data -205: ok 12618 # correct ring bond data -205: ok 12619 # correct ring bond data -205: ok 12620 # correct ring bond data -205: ok 12621 # correct ring bond data -205: ok 12622 # correct ring bond data -205: ok 12623 # correct ring bond data -205: ok 12624 # correct ring bond data -205: ok 12625 # correct ring bond data -205: ok 12626 # correct ring bond data -205: ok 12627 # correct ring bond data -205: ok 12628 # correct ring bond data -205: ok 12629 # correct ring bond data -205: ok 12630 # SSSR size matches reference -205: ok 12631 # correct SSSR count -205: ok 12632 # ring membership passed -205: ok 12633 # correct SSSR count -205: ok 12634 # ring membership passed -205: ok 12635 # correct SSSR count -205: ok 12636 # ring membership passed -205: ok 12637 # correct SSSR count -205: ok 12638 # ring membership passed -205: ok 12639 # correct SSSR count -205: ok 12640 # ring membership passed -205: ok 12641 # correct SSSR count -205: ok 12642 # ring membership passed -205: ok 12643 # correct SSSR count -205: ok 12644 # ring membership passed -205: ok 12645 # correct SSSR count -205: ok 12646 # ring membership passed -205: ok 12647 # correct SSSR count -205: ok 12648 # ring membership passed -205: ok 12649 # correct SSSR count -205: ok 12650 # ring membership passed -205: ok 12651 # correct SSSR count -205: ok 12652 # ring membership passed -205: ok 12653 # correct SSSR count -205: ok 12654 # ring membership passed -205: ok 12655 # correct SSSR count -205: ok 12656 # ring membership passed -205: ok 12657 # correct SSSR count -205: ok 12658 # ring membership passed -205: ok 12659 # correct SSSR count -205: ok 12660 # ring membership passed -205: ok 12661 # correct ring bond data -205: ok 12662 # correct ring bond data -205: ok 12663 # correct ring bond data -205: ok 12664 # correct ring bond data -205: ok 12665 # correct ring bond data -205: ok 12666 # correct ring bond data -205: ok 12667 # correct ring bond data -205: ok 12668 # correct ring bond data -205: ok 12669 # correct ring bond data -205: ok 12670 # correct ring bond data -205: ok 12671 # correct ring bond data -205: ok 12672 # correct ring bond data -205: ok 12673 # correct ring bond data -205: ok 12674 # correct ring bond data -205: ok 12675 # correct ring bond data -205: ok 12676 # correct ring bond data -205: ok 12677 # correct ring bond data -205: ok 12678 # correct ring bond data -205: ok 12679 # SSSR size matches reference -205: ok 12680 # correct SSSR count -205: ok 12681 # ring membership passed -205: ok 12682 # correct SSSR count -205: ok 12683 # ring membership passed -205: ok 12684 # correct SSSR count -205: ok 12685 # ring membership passed -205: ok 12686 # correct SSSR count -205: ok 12687 # ring membership passed -205: ok 12688 # correct SSSR count -205: ok 12689 # ring membership passed -205: ok 12690 # correct SSSR count -205: ok 12691 # ring membership passed -205: ok 12692 # correct SSSR count -205: ok 12693 # ring membership passed -205: ok 12694 # correct SSSR count -205: ok 12695 # ring membership passed -205: ok 12696 # correct SSSR count -205: ok 12697 # ring membership passed -205: ok 12698 # correct SSSR count -205: ok 12699 # ring membership passed -205: ok 12700 # correct SSSR count -205: ok 12701 # ring membership passed -205: ok 12702 # correct SSSR count -205: ok 12703 # ring membership passed -205: ok 12704 # correct SSSR count -205: ok 12705 # ring membership passed -205: ok 12706 # correct SSSR count -205: ok 12707 # ring membership passed -205: ok 12708 # correct SSSR count -205: ok 12709 # ring membership passed -205: ok 12710 # correct SSSR count -205: ok 12711 # ring membership passed -205: ok 12712 # correct SSSR count -205: ok 12713 # ring membership passed -205: ok 12714 # correct ring bond data -205: ok 12715 # correct ring bond data -205: ok 12716 # correct ring bond data -205: ok 12717 # correct ring bond data -205: ok 12718 # correct ring bond data -205: ok 12719 # correct ring bond data -205: ok 12720 # correct ring bond data -205: ok 12721 # correct ring bond data -205: ok 12722 # correct ring bond data -205: ok 12723 # correct ring bond data -205: ok 12724 # correct ring bond data -205: ok 12725 # correct ring bond data -205: ok 12726 # correct ring bond data -205: ok 12727 # correct ring bond data -205: ok 12728 # SSSR size matches reference -205: ok 12729 # correct SSSR count -205: ok 12730 # ring membership passed -205: ok 12731 # correct SSSR count -205: ok 12732 # ring membership passed -205: ok 12733 # correct SSSR count -205: ok 12734 # ring membership passed -205: ok 12735 # correct SSSR count -205: ok 12736 # ring membership passed -205: ok 12737 # correct SSSR count -205: ok 12738 # ring membership passed -205: ok 12739 # correct SSSR count -205: ok 12740 # ring membership passed -205: ok 12741 # correct SSSR count -205: ok 12742 # ring membership passed -205: ok 12743 # correct SSSR count -205: ok 12744 # ring membership passed -205: ok 12745 # correct SSSR count -205: ok 12746 # ring membership passed -205: ok 12747 # correct SSSR count -205: ok 12748 # ring membership passed -205: ok 12749 # correct SSSR count -205: ok 12750 # ring membership passed -205: ok 12751 # correct SSSR count -205: ok 12752 # ring membership passed -205: ok 12753 # correct SSSR count -205: ok 12754 # ring membership passed -205: ok 12755 # correct SSSR count -205: ok 12756 # ring membership passed -205: ok 12757 # correct ring bond data -205: ok 12758 # correct ring bond data -205: ok 12759 # correct ring bond data -205: ok 12760 # correct ring bond data -205: ok 12761 # correct ring bond data -205: ok 12762 # correct ring bond data -205: ok 12763 # correct ring bond data -205: ok 12764 # correct ring bond data -205: ok 12765 # SSSR size matches reference -205: ok 12766 # correct SSSR count -205: ok 12767 # ring membership passed -205: ok 12768 # correct SSSR count -205: ok 12769 # ring membership passed -205: ok 12770 # correct SSSR count -205: ok 12771 # ring membership passed -205: ok 12772 # correct SSSR count -205: ok 12773 # ring membership passed -205: ok 12774 # correct SSSR count -205: ok 12775 # ring membership passed -205: ok 12776 # correct SSSR count -205: ok 12777 # ring membership passed -205: ok 12778 # correct SSSR count -205: ok 12779 # ring membership passed -205: ok 12780 # correct SSSR count -205: ok 12781 # ring membership passed -205: ok 12782 # correct ring bond data -205: ok 12783 # correct ring bond data -205: ok 12784 # correct ring bond data -205: ok 12785 # correct ring bond data -205: ok 12786 # correct ring bond data -205: ok 12787 # correct ring bond data -205: ok 12788 # correct ring bond data -205: ok 12789 # correct ring bond data -205: ok 12790 # correct ring bond data -205: ok 12791 # correct ring bond data -205: ok 12792 # SSSR size matches reference -205: ok 12793 # correct SSSR count -205: ok 12794 # ring membership passed -205: ok 12795 # correct SSSR count -205: ok 12796 # ring membership passed -205: ok 12797 # correct SSSR count -205: ok 12798 # ring membership passed -205: ok 12799 # correct SSSR count -205: ok 12800 # ring membership passed -205: ok 12801 # correct SSSR count -205: ok 12802 # ring membership passed -205: ok 12803 # correct SSSR count -205: ok 12804 # ring membership passed -205: ok 12805 # correct SSSR count -205: ok 12806 # ring membership passed -205: ok 12807 # correct SSSR count -205: ok 12808 # ring membership passed -205: ok 12809 # correct SSSR count -205: ok 12810 # ring membership passed -205: ok 12811 # correct SSSR count -205: ok 12812 # ring membership passed -205: ok 12813 # correct ring bond data -205: ok 12814 # correct ring bond data -205: ok 12815 # correct ring bond data -205: ok 12816 # correct ring bond data -205: ok 12817 # correct ring bond data -205: ok 12818 # correct ring bond data -205: ok 12819 # correct ring bond data -205: ok 12820 # correct ring bond data -205: ok 12821 # correct ring bond data -205: ok 12822 # correct ring bond data -205: ok 12823 # correct ring bond data -205: ok 12824 # correct ring bond data -205: ok 12825 # correct ring bond data -205: ok 12826 # SSSR size matches reference -205: ok 12827 # correct SSSR count -205: ok 12828 # ring membership passed -205: ok 12829 # correct SSSR count -205: ok 12830 # ring membership passed -205: ok 12831 # correct SSSR count -205: ok 12832 # ring membership passed -205: ok 12833 # correct SSSR count -205: ok 12834 # ring membership passed -205: ok 12835 # correct SSSR count -205: ok 12836 # ring membership passed -205: ok 12837 # correct SSSR count -205: ok 12838 # ring membership passed -205: ok 12839 # correct SSSR count -205: ok 12840 # ring membership passed -205: ok 12841 # correct SSSR count -205: ok 12842 # ring membership passed -205: ok 12843 # correct SSSR count -205: ok 12844 # ring membership passed -205: ok 12845 # correct SSSR count -205: ok 12846 # ring membership passed -205: ok 12847 # correct SSSR count -205: ok 12848 # ring membership passed -205: ok 12849 # correct SSSR count -205: ok 12850 # ring membership passed -205: ok 12851 # correct SSSR count -205: ok 12852 # ring membership passed -205: ok 12853 # correct ring bond data -205: ok 12854 # correct ring bond data -205: ok 12855 # correct ring bond data -205: ok 12856 # correct ring bond data -205: ok 12857 # correct ring bond data -205: ok 12858 # correct ring bond data -205: ok 12859 # correct ring bond data -205: ok 12860 # correct ring bond data -205: ok 12861 # correct ring bond data -205: ok 12862 # SSSR size matches reference -205: ok 12863 # correct SSSR count -205: ok 12864 # ring membership passed -205: ok 12865 # correct SSSR count -205: ok 12866 # ring membership passed -205: ok 12867 # correct SSSR count -205: ok 12868 # ring membership passed -205: ok 12869 # correct SSSR count -205: ok 12870 # ring membership passed -205: ok 12871 # correct SSSR count -205: ok 12872 # ring membership passed -205: ok 12873 # correct SSSR count -205: ok 12874 # ring membership passed -205: ok 12875 # correct SSSR count -205: ok 12876 # ring membership passed -205: ok 12877 # correct SSSR count -205: ok 12878 # ring membership passed -205: ok 12879 # correct SSSR count -205: ok 12880 # ring membership passed -205: ok 12881 # correct ring bond data -205: ok 12882 # correct ring bond data -205: ok 12883 # correct ring bond data -205: ok 12884 # correct ring bond data -205: ok 12885 # correct ring bond data -205: ok 12886 # correct ring bond data -205: ok 12887 # correct ring bond data -205: ok 12888 # SSSR size matches reference -205: ok 12889 # correct SSSR count -205: ok 12890 # ring membership passed -205: ok 12891 # correct SSSR count -205: ok 12892 # ring membership passed -205: ok 12893 # correct SSSR count -205: ok 12894 # ring membership passed -205: ok 12895 # correct SSSR count -205: ok 12896 # ring membership passed -205: ok 12897 # correct SSSR count -205: ok 12898 # ring membership passed -205: ok 12899 # correct SSSR count -205: ok 12900 # ring membership passed -205: ok 12901 # correct SSSR count -205: ok 12902 # ring membership passed -205: ok 12903 # correct SSSR count -205: ok 12904 # ring membership passed -205: ok 12905 # correct ring bond data -205: ok 12906 # correct ring bond data -205: ok 12907 # correct ring bond data -205: ok 12908 # correct ring bond data -205: ok 12909 # correct ring bond data -205: ok 12910 # correct ring bond data -205: ok 12911 # correct ring bond data -205: ok 12912 # correct ring bond data -205: ok 12913 # correct ring bond data -205: ok 12914 # SSSR size matches reference -205: ok 12915 # correct SSSR count -205: ok 12916 # ring membership passed -205: ok 12917 # correct SSSR count -205: ok 12918 # ring membership passed -205: ok 12919 # correct SSSR count -205: ok 12920 # ring membership passed -205: ok 12921 # correct SSSR count -205: ok 12922 # ring membership passed -205: ok 12923 # correct SSSR count -205: ok 12924 # ring membership passed -205: ok 12925 # correct SSSR count -205: ok 12926 # ring membership passed -205: ok 12927 # correct SSSR count -205: ok 12928 # ring membership passed -205: ok 12929 # correct SSSR count -205: ok 12930 # ring membership passed -205: ok 12931 # correct SSSR count -205: ok 12932 # ring membership passed -205: ok 12933 # correct SSSR count -205: ok 12934 # ring membership passed -205: ok 12935 # correct ring bond data -205: ok 12936 # correct ring bond data -205: ok 12937 # correct ring bond data -205: ok 12938 # correct ring bond data -205: ok 12939 # correct ring bond data -205: ok 12940 # correct ring bond data -205: ok 12941 # correct ring bond data -205: ok 12942 # correct ring bond data -205: ok 12943 # correct ring bond data -205: ok 12944 # correct ring bond data -205: ok 12945 # correct ring bond data -205: ok 12946 # correct ring bond data -205: ok 12947 # SSSR size matches reference -205: ok 12948 # correct SSSR count -205: ok 12949 # ring membership passed -205: ok 12950 # correct SSSR count -205: ok 12951 # ring membership passed -205: ok 12952 # correct SSSR count -205: ok 12953 # ring membership passed -205: ok 12954 # correct SSSR count -205: ok 12955 # ring membership passed -205: ok 12956 # correct SSSR count -205: ok 12957 # ring membership passed -205: ok 12958 # correct SSSR count -205: ok 12959 # ring membership passed -205: ok 12960 # correct SSSR count -205: ok 12961 # ring membership passed -205: ok 12962 # correct SSSR count -205: ok 12963 # ring membership passed -205: ok 12964 # correct SSSR count -205: ok 12965 # ring membership passed -205: ok 12966 # correct SSSR count -205: ok 12967 # ring membership passed -205: ok 12968 # correct SSSR count -205: ok 12969 # ring membership passed -205: ok 12970 # correct SSSR count -205: ok 12971 # ring membership passed -205: ok 12972 # correct SSSR count -205: ok 12973 # ring membership passed -205: ok 12974 # correct ring bond data -205: ok 12975 # correct ring bond data -205: ok 12976 # correct ring bond data -205: ok 12977 # correct ring bond data -205: ok 12978 # correct ring bond data -205: ok 12979 # correct ring bond data -205: ok 12980 # correct ring bond data -205: ok 12981 # correct ring bond data -205: ok 12982 # correct ring bond data -205: ok 12983 # correct ring bond data -205: ok 12984 # correct ring bond data -205: ok 12985 # correct ring bond data -205: ok 12986 # correct ring bond data -205: ok 12987 # correct ring bond data -205: ok 12988 # correct ring bond data -205: ok 12989 # correct ring bond data -205: ok 12990 # correct ring bond data -205: ok 12991 # correct ring bond data -205: ok 12992 # correct ring bond data -205: ok 12993 # correct ring bond data -205: ok 12994 # correct ring bond data -205: ok 12995 # correct ring bond data -205: ok 12996 # correct ring bond data -205: ok 12997 # SSSR size matches reference -205: ok 12998 # correct SSSR count -205: ok 12999 # ring membership passed -205: ok 13000 # correct SSSR count -205: ok 13001 # ring membership passed -205: ok 13002 # correct SSSR count -205: ok 13003 # ring membership passed -205: ok 13004 # correct SSSR count -205: ok 13005 # ring membership passed -205: ok 13006 # correct SSSR count -205: ok 13007 # ring membership passed -205: ok 13008 # correct SSSR count -205: ok 13009 # ring membership passed -205: ok 13010 # correct SSSR count -205: ok 13011 # ring membership passed -205: ok 13012 # correct SSSR count -205: ok 13013 # ring membership passed -205: ok 13014 # correct SSSR count -205: ok 13015 # ring membership passed -205: ok 13016 # correct SSSR count -205: ok 13017 # ring membership passed -205: ok 13018 # correct SSSR count -205: ok 13019 # ring membership passed -205: ok 13020 # correct SSSR count -205: ok 13021 # ring membership passed -205: ok 13022 # correct SSSR count -205: ok 13023 # ring membership passed -205: ok 13024 # correct SSSR count -205: ok 13025 # ring membership passed -205: ok 13026 # correct SSSR count -205: ok 13027 # ring membership passed -205: ok 13028 # correct SSSR count -205: ok 13029 # ring membership passed -205: ok 13030 # correct SSSR count -205: ok 13031 # ring membership passed -205: ok 13032 # correct SSSR count -205: ok 13033 # ring membership passed -205: ok 13034 # correct SSSR count -205: ok 13035 # ring membership passed -205: ok 13036 # correct SSSR count -205: ok 13037 # ring membership passed -205: ok 13038 # correct SSSR count -205: ok 13039 # ring membership passed -205: ok 13040 # correct ring bond data -205: ok 13041 # correct ring bond data -205: ok 13042 # correct ring bond data -205: ok 13043 # correct ring bond data -205: ok 13044 # correct ring bond data -205: ok 13045 # correct ring bond data -205: ok 13046 # correct ring bond data -205: ok 13047 # correct ring bond data -205: ok 13048 # correct ring bond data -205: ok 13049 # correct ring bond data -205: ok 13050 # correct ring bond data -205: ok 13051 # correct ring bond data -205: ok 13052 # SSSR size matches reference -205: ok 13053 # correct SSSR count -205: ok 13054 # ring membership passed -205: ok 13055 # correct SSSR count -205: ok 13056 # ring membership passed -205: ok 13057 # correct SSSR count -205: ok 13058 # ring membership passed -205: ok 13059 # correct SSSR count -205: ok 13060 # ring membership passed -205: ok 13061 # correct SSSR count -205: ok 13062 # ring membership passed -205: ok 13063 # correct SSSR count -205: ok 13064 # ring membership passed -205: ok 13065 # correct SSSR count -205: ok 13066 # ring membership passed -205: ok 13067 # correct SSSR count -205: ok 13068 # ring membership passed -205: ok 13069 # correct SSSR count -205: ok 13070 # ring membership passed -205: ok 13071 # correct SSSR count -205: ok 13072 # ring membership passed -205: ok 13073 # correct SSSR count -205: ok 13074 # ring membership passed -205: ok 13075 # correct SSSR count -205: ok 13076 # ring membership passed -205: ok 13077 # correct ring bond data -205: ok 13078 # correct ring bond data -205: ok 13079 # correct ring bond data -205: ok 13080 # correct ring bond data -205: ok 13081 # correct ring bond data -205: ok 13082 # correct ring bond data -205: ok 13083 # correct ring bond data -205: ok 13084 # correct ring bond data -205: ok 13085 # correct ring bond data -205: ok 13086 # correct ring bond data -205: ok 13087 # correct ring bond data -205: ok 13088 # correct ring bond data -205: ok 13089 # correct ring bond data -205: ok 13090 # correct ring bond data -205: ok 13091 # correct ring bond data -205: ok 13092 # correct ring bond data -205: ok 13093 # correct ring bond data -205: ok 13094 # correct ring bond data -205: ok 13095 # correct ring bond data -205: ok 13096 # correct ring bond data -205: ok 13097 # correct ring bond data -205: ok 13098 # correct ring bond data -205: ok 13099 # SSSR size matches reference -205: ok 13100 # correct SSSR count -205: ok 13101 # ring membership passed -205: ok 13102 # correct SSSR count -205: ok 13103 # ring membership passed -205: ok 13104 # correct SSSR count -205: ok 13105 # ring membership passed -205: ok 13106 # correct SSSR count -205: ok 13107 # ring membership passed -205: ok 13108 # correct SSSR count -205: ok 13109 # ring membership passed -205: ok 13110 # correct SSSR count -205: ok 13111 # ring membership passed -205: ok 13112 # correct SSSR count -205: ok 13113 # ring membership passed -205: ok 13114 # correct SSSR count -205: ok 13115 # ring membership passed -205: ok 13116 # correct SSSR count -205: ok 13117 # ring membership passed -205: ok 13118 # correct SSSR count -205: ok 13119 # ring membership passed -205: ok 13120 # correct SSSR count -205: ok 13121 # ring membership passed -205: ok 13122 # correct SSSR count -205: ok 13123 # ring membership passed -205: ok 13124 # correct SSSR count -205: ok 13125 # ring membership passed -205: ok 13126 # correct SSSR count -205: ok 13127 # ring membership passed -205: ok 13128 # correct SSSR count -205: ok 13129 # ring membership passed -205: ok 13130 # correct SSSR count -205: ok 13131 # ring membership passed -205: ok 13132 # correct SSSR count -205: ok 13133 # ring membership passed -205: ok 13134 # correct SSSR count -205: ok 13135 # ring membership passed -205: ok 13136 # correct SSSR count -205: ok 13137 # ring membership passed -205: ok 13138 # correct ring bond data -205: ok 13139 # correct ring bond data -205: ok 13140 # correct ring bond data -205: ok 13141 # correct ring bond data -205: ok 13142 # correct ring bond data -205: ok 13143 # correct ring bond data -205: ok 13144 # correct ring bond data -205: ok 13145 # correct ring bond data -205: ok 13146 # correct ring bond data -205: ok 13147 # correct ring bond data -205: ok 13148 # SSSR size matches reference -205: ok 13149 # correct SSSR count -205: ok 13150 # ring membership passed -205: ok 13151 # correct SSSR count -205: ok 13152 # ring membership passed -205: ok 13153 # correct SSSR count -205: ok 13154 # ring membership passed -205: ok 13155 # correct SSSR count -205: ok 13156 # ring membership passed -205: ok 13157 # correct SSSR count -205: ok 13158 # ring membership passed -205: ok 13159 # correct SSSR count -205: ok 13160 # ring membership passed -205: ok 13161 # correct SSSR count -205: ok 13162 # ring membership passed -205: ok 13163 # correct SSSR count -205: ok 13164 # ring membership passed -205: ok 13165 # correct SSSR count -205: ok 13166 # ring membership passed -205: ok 13167 # correct SSSR count -205: ok 13168 # ring membership passed -205: ok 13169 # correct ring bond data -205: ok 13170 # correct ring bond data -205: ok 13171 # correct ring bond data -205: ok 13172 # correct ring bond data -205: ok 13173 # correct ring bond data -205: ok 13174 # correct ring bond data -205: ok 13175 # correct ring bond data -205: ok 13176 # correct ring bond data -205: ok 13177 # correct ring bond data -205: ok 13178 # correct ring bond data -205: ok 13179 # correct ring bond data -205: ok 13180 # correct ring bond data -205: ok 13181 # correct ring bond data -205: ok 13182 # correct ring bond data -205: ok 13183 # correct ring bond data -205: ok 13184 # correct ring bond data -205: ok 13185 # correct ring bond data -205: ok 13186 # correct ring bond data -205: ok 13187 # correct ring bond data -205: ok 13188 # correct ring bond data -205: ok 13189 # correct ring bond data -205: ok 13190 # correct ring bond data -205: ok 13191 # correct ring bond data -205: ok 13192 # correct ring bond data -205: ok 13193 # correct ring bond data -205: ok 13194 # correct ring bond data -205: ok 13195 # correct ring bond data -205: ok 13196 # correct ring bond data -205: ok 13197 # correct ring bond data -205: ok 13198 # correct ring bond data -205: ok 13199 # correct ring bond data -205: ok 13200 # correct ring bond data -205: ok 13201 # correct ring bond data -205: ok 13202 # correct ring bond data -205: ok 13203 # correct ring bond data -205: ok 13204 # correct ring bond data -205: ok 13205 # correct ring bond data -205: ok 13206 # correct ring bond data -205: ok 13207 # correct ring bond data -205: ok 13208 # correct ring bond data -205: ok 13209 # correct ring bond data -205: ok 13210 # correct ring bond data -205: ok 13211 # correct ring bond data -205: ok 13212 # correct ring bond data -205: ok 13213 # correct ring bond data -205: ok 13214 # correct ring bond data -205: ok 13215 # correct ring bond data -205: ok 13216 # correct ring bond data -205: ok 13217 # correct ring bond data -205: ok 13218 # correct ring bond data -205: ok 13219 # correct ring bond data -205: ok 13220 # correct ring bond data -205: ok 13221 # correct ring bond data -205: ok 13222 # correct ring bond data -205: ok 13223 # correct ring bond data -205: ok 13224 # correct ring bond data -205: ok 13225 # SSSR size matches reference -205: ok 13226 # correct SSSR count -205: ok 13227 # ring membership passed -205: ok 13228 # correct SSSR count -205: ok 13229 # ring membership passed -205: ok 13230 # correct SSSR count -205: ok 13231 # ring membership passed -205: ok 13232 # correct SSSR count -205: ok 13233 # ring membership passed -205: ok 13234 # correct SSSR count -205: ok 13235 # ring membership passed -205: ok 13236 # correct SSSR count -205: ok 13237 # ring membership passed -205: ok 13238 # correct SSSR count -205: ok 13239 # ring membership passed -205: ok 13240 # correct SSSR count -205: ok 13241 # ring membership passed -205: ok 13242 # correct SSSR count -205: ok 13243 # ring membership passed -205: ok 13244 # correct SSSR count -205: ok 13245 # ring membership passed -205: ok 13246 # correct SSSR count -205: ok 13247 # ring membership passed -205: ok 13248 # correct SSSR count -205: ok 13249 # ring membership passed -205: ok 13250 # correct SSSR count -205: ok 13251 # ring membership passed -205: ok 13252 # correct SSSR count -205: ok 13253 # ring membership passed -205: ok 13254 # correct SSSR count -205: ok 13255 # ring membership passed -205: ok 13256 # correct SSSR count -205: ok 13257 # ring membership passed -205: ok 13258 # correct SSSR count -205: ok 13259 # ring membership passed -205: ok 13260 # correct SSSR count -205: ok 13261 # ring membership passed -205: ok 13262 # correct SSSR count -205: ok 13263 # ring membership passed -205: ok 13264 # correct SSSR count -205: ok 13265 # ring membership passed -205: ok 13266 # correct SSSR count -205: ok 13267 # ring membership passed -205: ok 13268 # correct SSSR count -205: ok 13269 # ring membership passed -205: ok 13270 # correct SSSR count -205: ok 13271 # ring membership passed -205: ok 13272 # correct SSSR count -205: ok 13273 # ring membership passed -205: ok 13274 # correct SSSR count -205: ok 13275 # ring membership passed -205: ok 13276 # correct SSSR count -205: ok 13277 # ring membership passed -205: ok 13278 # correct SSSR count -205: ok 13279 # ring membership passed -205: ok 13280 # correct SSSR count -205: ok 13281 # ring membership passed -205: ok 13282 # correct SSSR count -205: ok 13283 # ring membership passed -205: ok 13284 # correct SSSR count -205: ok 13285 # ring membership passed -205: ok 13286 # correct SSSR count -205: ok 13287 # ring membership passed -205: ok 13288 # correct SSSR count -205: ok 13289 # ring membership passed -205: ok 13290 # correct SSSR count -205: ok 13291 # ring membership passed -205: ok 13292 # correct SSSR count -205: ok 13293 # ring membership passed -205: ok 13294 # correct SSSR count -205: ok 13295 # ring membership passed -205: ok 13296 # correct SSSR count -205: ok 13297 # ring membership passed -205: ok 13298 # correct SSSR count -205: ok 13299 # ring membership passed -205: ok 13300 # correct SSSR count -205: ok 13301 # ring membership passed -205: ok 13302 # correct SSSR count -205: ok 13303 # ring membership passed -205: ok 13304 # correct SSSR count -205: ok 13305 # ring membership passed -205: ok 13306 # correct SSSR count -205: ok 13307 # ring membership passed -205: ok 13308 # correct SSSR count -205: ok 13309 # ring membership passed -205: ok 13310 # correct SSSR count -205: ok 13311 # ring membership passed -205: ok 13312 # correct SSSR count -205: ok 13313 # ring membership passed -205: ok 13314 # correct SSSR count -205: ok 13315 # ring membership passed -205: ok 13316 # correct SSSR count -205: ok 13317 # ring membership passed -205: ok 13318 # correct SSSR count -205: ok 13319 # ring membership passed -205: ok 13320 # correct SSSR count -205: ok 13321 # ring membership passed -205: ok 13322 # correct SSSR count -205: ok 13323 # ring membership passed -205: ok 13324 # correct SSSR count -205: ok 13325 # ring membership passed -205: ok 13326 # correct SSSR count -205: ok 13327 # ring membership passed -205: ok 13328 # correct ring bond data -205: ok 13329 # correct ring bond data -205: ok 13330 # correct ring bond data -205: ok 13331 # correct ring bond data -205: ok 13332 # correct ring bond data -205: ok 13333 # correct ring bond data -205: ok 13334 # correct ring bond data -205: ok 13335 # correct ring bond data -205: ok 13336 # correct ring bond data -205: ok 13337 # correct ring bond data -205: ok 13338 # SSSR size matches reference -205: ok 13339 # correct SSSR count -205: ok 13340 # ring membership passed -205: ok 13341 # correct SSSR count -205: ok 13342 # ring membership passed -205: ok 13343 # correct SSSR count -205: ok 13344 # ring membership passed -205: ok 13345 # correct SSSR count -205: ok 13346 # ring membership passed -205: ok 13347 # correct SSSR count -205: ok 13348 # ring membership passed -205: ok 13349 # correct SSSR count -205: ok 13350 # ring membership passed -205: ok 13351 # correct SSSR count -205: ok 13352 # ring membership passed -205: ok 13353 # correct SSSR count -205: ok 13354 # ring membership passed -205: ok 13355 # correct SSSR count -205: ok 13356 # ring membership passed -205: ok 13357 # correct SSSR count -205: ok 13358 # ring membership passed -205: ok 13359 # correct ring bond data -205: ok 13360 # correct ring bond data -205: ok 13361 # correct ring bond data -205: ok 13362 # correct ring bond data -205: ok 13363 # correct ring bond data -205: ok 13364 # correct ring bond data -205: ok 13365 # correct ring bond data -205: ok 13366 # correct ring bond data -205: ok 13367 # correct ring bond data -205: ok 13368 # correct ring bond data -205: ok 13369 # correct ring bond data -205: ok 13370 # correct ring bond data -205: ok 13371 # correct ring bond data -205: ok 13372 # correct ring bond data -205: ok 13373 # correct ring bond data -205: ok 13374 # correct ring bond data -205: ok 13375 # correct ring bond data -205: ok 13376 # correct ring bond data -205: ok 13377 # correct ring bond data -205: ok 13378 # correct ring bond data -205: ok 13379 # correct ring bond data -205: ok 13380 # correct ring bond data -205: ok 13381 # correct ring bond data -205: ok 13382 # correct ring bond data -205: ok 13383 # correct ring bond data -205: ok 13384 # correct ring bond data -205: ok 13385 # correct ring bond data -205: ok 13386 # correct ring bond data -205: ok 13387 # correct ring bond data -205: ok 13388 # correct ring bond data -205: ok 13389 # correct ring bond data -205: ok 13390 # correct ring bond data -205: ok 13391 # correct ring bond data -205: ok 13392 # correct ring bond data -205: ok 13393 # correct ring bond data -205: ok 13394 # correct ring bond data -205: ok 13395 # correct ring bond data -205: ok 13396 # correct ring bond data -205: ok 13397 # correct ring bond data -205: ok 13398 # correct ring bond data -205: ok 13399 # correct ring bond data -205: ok 13400 # correct ring bond data -205: ok 13401 # correct ring bond data -205: ok 13402 # correct ring bond data -205: ok 13403 # SSSR size matches reference -205: ok 13404 # correct SSSR count -205: ok 13405 # ring membership passed -205: ok 13406 # correct SSSR count -205: ok 13407 # ring membership passed -205: ok 13408 # correct SSSR count -205: ok 13409 # ring membership passed -205: ok 13410 # correct SSSR count -205: ok 13411 # ring membership passed -205: ok 13412 # correct SSSR count -205: ok 13413 # ring membership passed -205: ok 13414 # correct SSSR count -205: ok 13415 # ring membership passed -205: ok 13416 # correct SSSR count -205: ok 13417 # ring membership passed -205: ok 13418 # correct SSSR count -205: ok 13419 # ring membership passed -205: ok 13420 # correct SSSR count -205: ok 13421 # ring membership passed -205: ok 13422 # correct SSSR count -205: ok 13423 # ring membership passed -205: ok 13424 # correct SSSR count -205: ok 13425 # ring membership passed -205: ok 13426 # correct SSSR count -205: ok 13427 # ring membership passed -205: ok 13428 # correct SSSR count -205: ok 13429 # ring membership passed -205: ok 13430 # correct SSSR count -205: ok 13431 # ring membership passed -205: ok 13432 # correct SSSR count -205: ok 13433 # ring membership passed -205: ok 13434 # correct SSSR count -205: ok 13435 # ring membership passed -205: ok 13436 # correct SSSR count -205: ok 13437 # ring membership passed -205: ok 13438 # correct SSSR count -205: ok 13439 # ring membership passed -205: ok 13440 # correct SSSR count -205: ok 13441 # ring membership passed -205: ok 13442 # correct SSSR count -205: ok 13443 # ring membership passed -205: ok 13444 # correct SSSR count -205: ok 13445 # ring membership passed -205: ok 13446 # correct SSSR count -205: ok 13447 # ring membership passed -205: ok 13448 # correct SSSR count -205: ok 13449 # ring membership passed -205: ok 13450 # correct SSSR count -205: ok 13451 # ring membership passed -205: ok 13452 # correct SSSR count -205: ok 13453 # ring membership passed -205: ok 13454 # correct SSSR count -205: ok 13455 # ring membership passed -205: ok 13456 # correct SSSR count -205: ok 13457 # ring membership passed -205: ok 13458 # correct SSSR count -205: ok 13459 # ring membership passed -205: ok 13460 # correct SSSR count -205: ok 13461 # ring membership passed -205: ok 13462 # correct SSSR count -205: ok 13463 # ring membership passed -205: ok 13464 # correct SSSR count -205: ok 13465 # ring membership passed -205: ok 13466 # correct SSSR count -205: ok 13467 # ring membership passed -205: ok 13468 # correct SSSR count -205: ok 13469 # ring membership passed -205: ok 13470 # correct SSSR count -205: ok 13471 # ring membership passed -205: ok 13472 # correct SSSR count -205: ok 13473 # ring membership passed -205: ok 13474 # correct SSSR count -205: ok 13475 # ring membership passed -205: ok 13476 # correct SSSR count -205: ok 13477 # ring membership passed -205: ok 13478 # correct SSSR count -205: ok 13479 # ring membership passed -205: ok 13480 # correct SSSR count -205: ok 13481 # ring membership passed -205: ok 13482 # correct SSSR count -205: ok 13483 # ring membership passed -205: ok 13484 # correct SSSR count -205: ok 13485 # ring membership passed -205: ok 13486 # correct ring bond data -205: ok 13487 # correct ring bond data -205: ok 13488 # correct ring bond data -205: ok 13489 # correct ring bond data -205: ok 13490 # correct ring bond data -205: ok 13491 # correct ring bond data -205: ok 13492 # correct ring bond data -205: ok 13493 # correct ring bond data -205: ok 13494 # correct ring bond data -205: ok 13495 # correct ring bond data -205: ok 13496 # correct ring bond data -205: ok 13497 # correct ring bond data -205: ok 13498 # correct ring bond data -205: ok 13499 # correct ring bond data -205: ok 13500 # correct ring bond data -205: ok 13501 # correct ring bond data -205: ok 13502 # correct ring bond data -205: ok 13503 # correct ring bond data -205: ok 13504 # correct ring bond data -205: ok 13505 # correct ring bond data -205: ok 13506 # correct ring bond data -205: ok 13507 # correct ring bond data -205: ok 13508 # correct ring bond data -205: ok 13509 # correct ring bond data -205: ok 13510 # correct ring bond data -205: ok 13511 # correct ring bond data -205: ok 13512 # correct ring bond data -205: ok 13513 # correct ring bond data -205: ok 13514 # correct ring bond data -205: ok 13515 # correct ring bond data -205: ok 13516 # correct ring bond data -205: ok 13517 # correct ring bond data -205: ok 13518 # correct ring bond data -205: ok 13519 # correct ring bond data -205: ok 13520 # correct ring bond data -205: ok 13521 # correct ring bond data -205: ok 13522 # correct ring bond data -205: ok 13523 # correct ring bond data -205: ok 13524 # SSSR size matches reference -205: ok 13525 # correct SSSR count -205: ok 13526 # ring membership passed -205: ok 13527 # correct SSSR count -205: ok 13528 # ring membership passed -205: ok 13529 # correct SSSR count -205: ok 13530 # ring membership passed -205: ok 13531 # correct SSSR count -205: ok 13532 # ring membership passed -205: ok 13533 # correct SSSR count -205: ok 13534 # ring membership passed -205: ok 13535 # correct SSSR count -205: ok 13536 # ring membership passed -205: ok 13537 # correct SSSR count -205: ok 13538 # ring membership passed -205: ok 13539 # correct SSSR count -205: ok 13540 # ring membership passed -205: ok 13541 # correct SSSR count -205: ok 13542 # ring membership passed -205: ok 13543 # correct SSSR count -205: ok 13544 # ring membership passed -205: ok 13545 # correct SSSR count -205: ok 13546 # ring membership passed -205: ok 13547 # correct SSSR count -205: ok 13548 # ring membership passed -205: ok 13549 # correct SSSR count -205: ok 13550 # ring membership passed -205: ok 13551 # correct SSSR count -205: ok 13552 # ring membership passed -205: ok 13553 # correct SSSR count -205: ok 13554 # ring membership passed -205: ok 13555 # correct SSSR count -205: ok 13556 # ring membership passed -205: ok 13557 # correct SSSR count -205: ok 13558 # ring membership passed -205: ok 13559 # correct SSSR count -205: ok 13560 # ring membership passed -205: ok 13561 # correct SSSR count -205: ok 13562 # ring membership passed -205: ok 13563 # correct SSSR count -205: ok 13564 # ring membership passed -205: ok 13565 # correct SSSR count -205: ok 13566 # ring membership passed -205: ok 13567 # correct SSSR count -205: ok 13568 # ring membership passed -205: ok 13569 # correct SSSR count -205: ok 13570 # ring membership passed -205: ok 13571 # correct SSSR count -205: ok 13572 # ring membership passed -205: ok 13573 # correct SSSR count -205: ok 13574 # ring membership passed -205: ok 13575 # correct SSSR count -205: ok 13576 # ring membership passed -205: ok 13577 # correct SSSR count -205: ok 13578 # ring membership passed -205: ok 13579 # correct SSSR count -205: ok 13580 # ring membership passed -205: ok 13581 # correct SSSR count -205: ok 13582 # ring membership passed -205: ok 13583 # correct SSSR count -205: ok 13584 # ring membership passed -205: ok 13585 # correct SSSR count -205: ok 13586 # ring membership passed -205: ok 13587 # correct SSSR count -205: ok 13588 # ring membership passed -205: ok 13589 # correct SSSR count -205: ok 13590 # ring membership passed -205: ok 13591 # correct SSSR count -205: ok 13592 # ring membership passed -205: ok 13593 # correct SSSR count -205: ok 13594 # ring membership passed -205: ok 13595 # correct SSSR count -205: ok 13596 # ring membership passed -205: ok 13597 # correct ring bond data -205: ok 13598 # correct ring bond data -205: ok 13599 # correct ring bond data -205: ok 13600 # correct ring bond data -205: ok 13601 # correct ring bond data -205: ok 13602 # correct ring bond data -205: ok 13603 # correct ring bond data -205: ok 13604 # correct ring bond data -205: ok 13605 # correct ring bond data -205: ok 13606 # correct ring bond data -205: ok 13607 # correct ring bond data -205: ok 13608 # correct ring bond data -205: ok 13609 # correct ring bond data -205: ok 13610 # correct ring bond data -205: ok 13611 # correct ring bond data -205: ok 13612 # correct ring bond data -205: ok 13613 # correct ring bond data -205: ok 13614 # correct ring bond data -205: ok 13615 # correct ring bond data -205: ok 13616 # correct ring bond data -205: ok 13617 # correct ring bond data -205: ok 13618 # correct ring bond data -205: ok 13619 # correct ring bond data -205: ok 13620 # correct ring bond data -205: ok 13621 # correct ring bond data -205: ok 13622 # correct ring bond data -205: ok 13623 # correct ring bond data -205: ok 13624 # correct ring bond data -205: ok 13625 # correct ring bond data -205: ok 13626 # correct ring bond data -205: ok 13627 # correct ring bond data -205: ok 13628 # correct ring bond data -205: ok 13629 # correct ring bond data -205: ok 13630 # correct ring bond data -205: ok 13631 # correct ring bond data -205: ok 13632 # correct ring bond data -205: ok 13633 # correct ring bond data -205: ok 13634 # correct ring bond data -205: ok 13635 # correct ring bond data -205: ok 13636 # correct ring bond data -205: ok 13637 # correct ring bond data -205: ok 13638 # correct ring bond data -205: ok 13639 # correct ring bond data -205: ok 13640 # correct ring bond data -205: ok 13641 # SSSR size matches reference -205: ok 13642 # correct SSSR count -205: ok 13643 # ring membership passed -205: ok 13644 # correct SSSR count -205: ok 13645 # ring membership passed -205: ok 13646 # correct SSSR count -205: ok 13647 # ring membership passed -205: ok 13648 # correct SSSR count -205: ok 13649 # ring membership passed -205: ok 13650 # correct SSSR count -205: ok 13651 # ring membership passed -205: ok 13652 # correct SSSR count -205: ok 13653 # ring membership passed -205: ok 13654 # correct SSSR count -205: ok 13655 # ring membership passed -205: ok 13656 # correct SSSR count -205: ok 13657 # ring membership passed -205: ok 13658 # correct SSSR count -205: ok 13659 # ring membership passed -205: ok 13660 # correct SSSR count -205: ok 13661 # ring membership passed -205: ok 13662 # correct SSSR count -205: ok 13663 # ring membership passed -205: ok 13664 # correct SSSR count -205: ok 13665 # ring membership passed -205: ok 13666 # correct SSSR count -205: ok 13667 # ring membership passed -205: ok 13668 # correct SSSR count -205: ok 13669 # ring membership passed -205: ok 13670 # correct SSSR count -205: ok 13671 # ring membership passed -205: ok 13672 # correct SSSR count -205: ok 13673 # ring membership passed -205: ok 13674 # correct SSSR count -205: ok 13675 # ring membership passed -205: ok 13676 # correct SSSR count -205: ok 13677 # ring membership passed -205: ok 13678 # correct SSSR count -205: ok 13679 # ring membership passed -205: ok 13680 # correct SSSR count -205: ok 13681 # ring membership passed -205: ok 13682 # correct SSSR count -205: ok 13683 # ring membership passed -205: ok 13684 # correct SSSR count -205: ok 13685 # ring membership passed -205: ok 13686 # correct SSSR count -205: ok 13687 # ring membership passed -205: ok 13688 # correct SSSR count -205: ok 13689 # ring membership passed -205: ok 13690 # correct SSSR count -205: ok 13691 # ring membership passed -205: ok 13692 # correct SSSR count -205: ok 13693 # ring membership passed -205: ok 13694 # correct SSSR count -205: ok 13695 # ring membership passed -205: ok 13696 # correct SSSR count -205: ok 13697 # ring membership passed -205: ok 13698 # correct SSSR count -205: ok 13699 # ring membership passed -205: ok 13700 # correct SSSR count -205: ok 13701 # ring membership passed -205: ok 13702 # correct SSSR count -205: ok 13703 # ring membership passed -205: ok 13704 # correct SSSR count -205: ok 13705 # ring membership passed -205: ok 13706 # correct SSSR count -205: ok 13707 # ring membership passed -205: ok 13708 # correct SSSR count -205: ok 13709 # ring membership passed -205: ok 13710 # correct SSSR count -205: ok 13711 # ring membership passed -205: ok 13712 # correct SSSR count -205: ok 13713 # ring membership passed -205: ok 13714 # correct SSSR count -205: ok 13715 # ring membership passed -205: ok 13716 # correct SSSR count -205: ok 13717 # ring membership passed -205: ok 13718 # correct SSSR count -205: ok 13719 # ring membership passed -205: ok 13720 # correct SSSR count -205: ok 13721 # ring membership passed -205: ok 13722 # correct ring bond data -205: ok 13723 # correct ring bond data -205: ok 13724 # correct ring bond data -205: ok 13725 # correct ring bond data -205: ok 13726 # correct ring bond data -205: ok 13727 # correct ring bond data -205: ok 13728 # correct ring bond data -205: ok 13729 # SSSR size matches reference -205: ok 13730 # correct SSSR count -205: ok 13731 # ring membership passed -205: ok 13732 # correct SSSR count -205: ok 13733 # ring membership passed -205: ok 13734 # correct SSSR count -205: ok 13735 # ring membership passed -205: ok 13736 # correct SSSR count -205: ok 13737 # ring membership passed -205: ok 13738 # correct SSSR count -205: ok 13739 # ring membership passed -205: ok 13740 # correct SSSR count -205: ok 13741 # ring membership passed -205: ok 13742 # correct SSSR count -205: ok 13743 # ring membership passed -205: ok 13744 # correct SSSR count -205: ok 13745 # ring membership passed -205: ok 13746 # correct ring bond data -205: ok 13747 # correct ring bond data -205: ok 13748 # correct ring bond data -205: ok 13749 # correct ring bond data -205: ok 13750 # correct ring bond data -205: ok 13751 # correct ring bond data -205: ok 13752 # correct ring bond data -205: ok 13753 # correct ring bond data -205: ok 13754 # correct ring bond data -205: ok 13755 # correct ring bond data -205: ok 13756 # correct ring bond data -205: ok 13757 # correct ring bond data -205: ok 13758 # correct ring bond data -205: ok 13759 # correct ring bond data -205: ok 13760 # correct ring bond data -205: ok 13761 # correct ring bond data -205: ok 13762 # correct ring bond data -205: ok 13763 # SSSR size matches reference -205: ok 13764 # correct SSSR count -205: ok 13765 # ring membership passed -205: ok 13766 # correct SSSR count -205: ok 13767 # ring membership passed -205: ok 13768 # correct SSSR count -205: ok 13769 # ring membership passed -205: ok 13770 # correct SSSR count -205: ok 13771 # ring membership passed -205: ok 13772 # correct SSSR count -205: ok 13773 # ring membership passed -205: ok 13774 # correct SSSR count -205: ok 13775 # ring membership passed -205: ok 13776 # correct SSSR count -205: ok 13777 # ring membership passed -205: ok 13778 # correct SSSR count -205: ok 13779 # ring membership passed -205: ok 13780 # correct SSSR count -205: ok 13781 # ring membership passed -205: ok 13782 # correct SSSR count -205: ok 13783 # ring membership passed -205: ok 13784 # correct SSSR count -205: ok 13785 # ring membership passed -205: ok 13786 # correct SSSR count -205: ok 13787 # ring membership passed -205: ok 13788 # correct SSSR count -205: ok 13789 # ring membership passed -205: ok 13790 # correct SSSR count -205: ok 13791 # ring membership passed -205: ok 13792 # correct SSSR count -205: ok 13793 # ring membership passed -205: ok 13794 # correct SSSR count -205: ok 13795 # ring membership passed -205: ok 13796 # correct ring bond data -205: ok 13797 # correct ring bond data -205: ok 13798 # correct ring bond data -205: ok 13799 # correct ring bond data -205: ok 13800 # correct ring bond data -205: ok 13801 # correct ring bond data -205: ok 13802 # correct ring bond data -205: ok 13803 # correct ring bond data -205: ok 13804 # correct ring bond data -205: ok 13805 # correct ring bond data -205: ok 13806 # SSSR size matches reference -205: ok 13807 # correct SSSR count -205: ok 13808 # ring membership passed -205: ok 13809 # correct SSSR count -205: ok 13810 # ring membership passed -205: ok 13811 # correct SSSR count -205: ok 13812 # ring membership passed -205: ok 13813 # correct SSSR count -205: ok 13814 # ring membership passed -205: ok 13815 # correct SSSR count -205: ok 13816 # ring membership passed -205: ok 13817 # correct SSSR count -205: ok 13818 # ring membership passed -205: ok 13819 # correct SSSR count -205: ok 13820 # ring membership passed -205: ok 13821 # correct SSSR count -205: ok 13822 # ring membership passed -205: ok 13823 # correct SSSR count -205: ok 13824 # ring membership passed -205: ok 13825 # correct SSSR count -205: ok 13826 # ring membership passed -205: ok 13827 # correct ring bond data -205: ok 13828 # correct ring bond data -205: ok 13829 # correct ring bond data -205: ok 13830 # correct ring bond data -205: ok 13831 # correct ring bond data -205: ok 13832 # correct ring bond data -205: ok 13833 # correct ring bond data -205: ok 13834 # correct ring bond data -205: ok 13835 # correct ring bond data -205: ok 13836 # correct ring bond data -205: ok 13837 # correct ring bond data -205: ok 13838 # correct ring bond data -205: ok 13839 # correct ring bond data -205: ok 13840 # correct ring bond data -205: ok 13841 # correct ring bond data -205: ok 13842 # correct ring bond data -205: ok 13843 # correct ring bond data -205: ok 13844 # SSSR size matches reference -205: ok 13845 # correct SSSR count -205: ok 13846 # ring membership passed -205: ok 13847 # correct SSSR count -205: ok 13848 # ring membership passed -205: ok 13849 # correct SSSR count -205: ok 13850 # ring membership passed -205: ok 13851 # correct SSSR count -205: ok 13852 # ring membership passed -205: ok 13853 # correct SSSR count -205: ok 13854 # ring membership passed -205: ok 13855 # correct SSSR count -205: ok 13856 # ring membership passed -205: ok 13857 # correct SSSR count -205: ok 13858 # ring membership passed -205: ok 13859 # correct SSSR count -205: ok 13860 # ring membership passed -205: ok 13861 # correct SSSR count -205: ok 13862 # ring membership passed -205: ok 13863 # correct SSSR count -205: ok 13864 # ring membership passed -205: ok 13865 # correct SSSR count -205: ok 13866 # ring membership passed -205: ok 13867 # correct SSSR count -205: ok 13868 # ring membership passed -205: ok 13869 # correct SSSR count -205: ok 13870 # ring membership passed -205: ok 13871 # correct SSSR count -205: ok 13872 # ring membership passed -205: ok 13873 # correct SSSR count -205: ok 13874 # ring membership passed -205: ok 13875 # correct SSSR count -205: ok 13876 # ring membership passed -205: ok 13877 # correct ring bond data -205: ok 13878 # correct ring bond data -205: ok 13879 # correct ring bond data -205: ok 13880 # correct ring bond data -205: ok 13881 # correct ring bond data -205: ok 13882 # correct ring bond data -205: ok 13883 # correct ring bond data -205: ok 13884 # correct ring bond data -205: ok 13885 # correct ring bond data -205: ok 13886 # correct ring bond data -205: ok 13887 # correct ring bond data -205: ok 13888 # correct ring bond data -205: ok 13889 # correct ring bond data -205: ok 13890 # correct ring bond data -205: ok 13891 # correct ring bond data -205: ok 13892 # correct ring bond data -205: ok 13893 # correct ring bond data -205: ok 13894 # correct ring bond data -205: ok 13895 # correct ring bond data -205: ok 13896 # correct ring bond data -205: ok 13897 # correct ring bond data -205: ok 13898 # SSSR size matches reference -205: ok 13899 # correct SSSR count -205: ok 13900 # ring membership passed -205: ok 13901 # correct SSSR count -205: ok 13902 # ring membership passed -205: ok 13903 # correct SSSR count -205: ok 13904 # ring membership passed -205: ok 13905 # correct SSSR count -205: ok 13906 # ring membership passed -205: ok 13907 # correct SSSR count -205: ok 13908 # ring membership passed -205: ok 13909 # correct SSSR count -205: ok 13910 # ring membership passed -205: ok 13911 # correct SSSR count -205: ok 13912 # ring membership passed -205: ok 13913 # correct SSSR count -205: ok 13914 # ring membership passed -205: ok 13915 # correct SSSR count -205: ok 13916 # ring membership passed -205: ok 13917 # correct SSSR count -205: ok 13918 # ring membership passed -205: ok 13919 # correct SSSR count -205: ok 13920 # ring membership passed -205: ok 13921 # correct SSSR count -205: ok 13922 # ring membership passed -205: ok 13923 # correct SSSR count -205: ok 13924 # ring membership passed -205: ok 13925 # correct SSSR count -205: ok 13926 # ring membership passed -205: ok 13927 # correct SSSR count -205: ok 13928 # ring membership passed -205: ok 13929 # correct SSSR count -205: ok 13930 # ring membership passed -205: ok 13931 # correct SSSR count -205: ok 13932 # ring membership passed -205: ok 13933 # correct SSSR count -205: ok 13934 # ring membership passed -205: ok 13935 # correct SSSR count -205: ok 13936 # ring membership passed -205: ok 13937 # correct ring bond data -205: ok 13938 # correct ring bond data -205: ok 13939 # correct ring bond data -205: ok 13940 # correct ring bond data -205: ok 13941 # correct ring bond data -205: ok 13942 # correct ring bond data -205: ok 13943 # correct ring bond data -205: ok 13944 # correct ring bond data -205: ok 13945 # correct ring bond data -205: ok 13946 # correct ring bond data -205: ok 13947 # correct ring bond data -205: ok 13948 # correct ring bond data -205: ok 13949 # correct ring bond data -205: ok 13950 # correct ring bond data -205: ok 13951 # correct ring bond data -205: ok 13952 # SSSR size matches reference -205: ok 13953 # correct SSSR count -205: ok 13954 # ring membership passed -205: ok 13955 # correct SSSR count -205: ok 13956 # ring membership passed -205: ok 13957 # correct SSSR count -205: ok 13958 # ring membership passed -205: ok 13959 # correct SSSR count -205: ok 13960 # ring membership passed -205: ok 13961 # correct SSSR count -205: ok 13962 # ring membership passed -205: ok 13963 # correct SSSR count -205: ok 13964 # ring membership passed -205: ok 13965 # correct SSSR count -205: ok 13966 # ring membership passed -205: ok 13967 # correct SSSR count -205: ok 13968 # ring membership passed -205: ok 13969 # correct SSSR count -205: ok 13970 # ring membership passed -205: ok 13971 # correct SSSR count -205: ok 13972 # ring membership passed -205: ok 13973 # correct SSSR count -205: ok 13974 # ring membership passed -205: ok 13975 # correct SSSR count -205: ok 13976 # ring membership passed -205: ok 13977 # correct SSSR count -205: ok 13978 # ring membership passed -205: ok 13979 # correct SSSR count -205: ok 13980 # ring membership passed -205: ok 13981 # correct ring bond data -205: ok 13982 # correct ring bond data -205: ok 13983 # correct ring bond data -205: ok 13984 # correct ring bond data -205: ok 13985 # correct ring bond data -205: ok 13986 # correct ring bond data -205: ok 13987 # correct ring bond data -205: ok 13988 # correct ring bond data -205: ok 13989 # correct ring bond data -205: ok 13990 # correct ring bond data -205: ok 13991 # correct ring bond data -205: ok 13992 # SSSR size matches reference -205: ok 13993 # correct SSSR count -205: ok 13994 # ring membership passed -205: ok 13995 # correct SSSR count -205: ok 13996 # ring membership passed -205: ok 13997 # correct SSSR count -205: ok 13998 # ring membership passed -205: ok 13999 # correct SSSR count -205: ok 14000 # ring membership passed -205: ok 14001 # correct SSSR count -205: ok 14002 # ring membership passed -205: ok 14003 # correct SSSR count -205: ok 14004 # ring membership passed -205: ok 14005 # correct SSSR count -205: ok 14006 # ring membership passed -205: ok 14007 # correct SSSR count -205: ok 14008 # ring membership passed -205: ok 14009 # correct SSSR count -205: ok 14010 # ring membership passed -205: ok 14011 # correct SSSR count -205: ok 14012 # ring membership passed -205: ok 14013 # correct SSSR count -205: ok 14014 # ring membership passed -205: ok 14015 # correct ring bond data -205: ok 14016 # correct ring bond data -205: ok 14017 # correct ring bond data -205: ok 14018 # correct ring bond data -205: ok 14019 # correct ring bond data -205: ok 14020 # correct ring bond data -205: ok 14021 # correct ring bond data -205: ok 14022 # correct ring bond data -205: ok 14023 # correct ring bond data -205: ok 14024 # correct ring bond data -205: ok 14025 # correct ring bond data -205: ok 14026 # correct ring bond data -205: ok 14027 # correct ring bond data -205: ok 14028 # correct ring bond data -205: ok 14029 # correct ring bond data -205: ok 14030 # correct ring bond data -205: ok 14031 # correct ring bond data -205: ok 14032 # correct ring bond data -205: ok 14033 # correct ring bond data -205: ok 14034 # correct ring bond data -205: ok 14035 # correct ring bond data -205: ok 14036 # correct ring bond data -205: ok 14037 # SSSR size matches reference -205: ok 14038 # correct SSSR count -205: ok 14039 # ring membership passed -205: ok 14040 # correct SSSR count -205: ok 14041 # ring membership passed -205: ok 14042 # correct SSSR count -205: ok 14043 # ring membership passed -205: ok 14044 # correct SSSR count -205: ok 14045 # ring membership passed -205: ok 14046 # correct SSSR count -205: ok 14047 # ring membership passed -205: ok 14048 # correct SSSR count -205: ok 14049 # ring membership passed -205: ok 14050 # correct SSSR count -205: ok 14051 # ring membership passed -205: ok 14052 # correct SSSR count -205: ok 14053 # ring membership passed -205: ok 14054 # correct SSSR count -205: ok 14055 # ring membership passed -205: ok 14056 # correct SSSR count -205: ok 14057 # ring membership passed -205: ok 14058 # correct SSSR count -205: ok 14059 # ring membership passed -205: ok 14060 # correct SSSR count -205: ok 14061 # ring membership passed -205: ok 14062 # correct SSSR count -205: ok 14063 # ring membership passed -205: ok 14064 # correct SSSR count -205: ok 14065 # ring membership passed -205: ok 14066 # correct SSSR count -205: ok 14067 # ring membership passed -205: ok 14068 # correct SSSR count -205: ok 14069 # ring membership passed -205: ok 14070 # correct SSSR count -205: ok 14071 # ring membership passed -205: ok 14072 # correct SSSR count -205: ok 14073 # ring membership passed -205: ok 14074 # correct SSSR count -205: ok 14075 # ring membership passed -205: ok 14076 # correct ring bond data -205: ok 14077 # correct ring bond data -205: ok 14078 # correct ring bond data -205: ok 14079 # correct ring bond data -205: ok 14080 # correct ring bond data -205: ok 14081 # correct ring bond data -205: ok 14082 # correct ring bond data -205: ok 14083 # correct ring bond data -205: ok 14084 # correct ring bond data -205: ok 14085 # correct ring bond data -205: ok 14086 # correct ring bond data -205: ok 14087 # correct ring bond data -205: ok 14088 # correct ring bond data -205: ok 14089 # correct ring bond data -205: ok 14090 # correct ring bond data -205: ok 14091 # correct ring bond data -205: ok 14092 # correct ring bond data -205: ok 14093 # correct ring bond data -205: ok 14094 # correct ring bond data -205: ok 14095 # correct ring bond data -205: ok 14096 # correct ring bond data -205: ok 14097 # correct ring bond data -205: ok 14098 # correct ring bond data -205: ok 14099 # correct ring bond data -205: ok 14100 # correct ring bond data -205: ok 14101 # correct ring bond data -205: ok 14102 # correct ring bond data -205: ok 14103 # correct ring bond data -205: ok 14104 # correct ring bond data -205: ok 14105 # correct ring bond data -205: ok 14106 # correct ring bond data -205: ok 14107 # SSSR size matches reference -205: ok 14108 # correct SSSR count -205: ok 14109 # ring membership passed -205: ok 14110 # correct SSSR count -205: ok 14111 # ring membership passed -205: ok 14112 # correct SSSR count -205: ok 14113 # ring membership passed -205: ok 14114 # correct SSSR count -205: ok 14115 # ring membership passed -205: ok 14116 # correct SSSR count -205: ok 14117 # ring membership passed -205: ok 14118 # correct SSSR count -205: ok 14119 # ring membership passed -205: ok 14120 # correct SSSR count -205: ok 14121 # ring membership passed -205: ok 14122 # correct SSSR count -205: ok 14123 # ring membership passed -205: ok 14124 # correct SSSR count -205: ok 14125 # ring membership passed -205: ok 14126 # correct SSSR count -205: ok 14127 # ring membership passed -205: ok 14128 # correct SSSR count -205: ok 14129 # ring membership passed -205: ok 14130 # correct SSSR count -205: ok 14131 # ring membership passed -205: ok 14132 # correct SSSR count -205: ok 14133 # ring membership passed -205: ok 14134 # correct SSSR count -205: ok 14135 # ring membership passed -205: ok 14136 # correct SSSR count -205: ok 14137 # ring membership passed -205: ok 14138 # correct SSSR count -205: ok 14139 # ring membership passed -205: ok 14140 # correct SSSR count -205: ok 14141 # ring membership passed -205: ok 14142 # correct SSSR count -205: ok 14143 # ring membership passed -205: ok 14144 # correct SSSR count -205: ok 14145 # ring membership passed -205: ok 14146 # correct SSSR count -205: ok 14147 # ring membership passed -205: ok 14148 # correct SSSR count -205: ok 14149 # ring membership passed -205: ok 14150 # correct SSSR count -205: ok 14151 # ring membership passed -205: ok 14152 # correct SSSR count -205: ok 14153 # ring membership passed -205: ok 14154 # correct SSSR count -205: ok 14155 # ring membership passed -205: ok 14156 # correct SSSR count -205: ok 14157 # ring membership passed -205: ok 14158 # correct SSSR count -205: ok 14159 # ring membership passed -205: ok 14160 # correct SSSR count -205: ok 14161 # ring membership passed -205: ok 14162 # correct SSSR count -205: ok 14163 # ring membership passed -205: ok 14164 # correct ring bond data -205: ok 14165 # correct ring bond data -205: ok 14166 # correct ring bond data -205: ok 14167 # correct ring bond data -205: ok 14168 # correct ring bond data -205: ok 14169 # correct ring bond data -205: ok 14170 # correct ring bond data -205: ok 14171 # correct ring bond data -205: ok 14172 # correct ring bond data -205: ok 14173 # correct ring bond data -205: ok 14174 # correct ring bond data -205: ok 14175 # correct ring bond data -205: ok 14176 # correct ring bond data -205: ok 14177 # correct ring bond data -205: ok 14178 # correct ring bond data -205: ok 14179 # correct ring bond data -205: ok 14180 # correct ring bond data -205: ok 14181 # correct ring bond data -205: ok 14182 # correct ring bond data -205: ok 14183 # correct ring bond data -205: ok 14184 # correct ring bond data -205: ok 14185 # correct ring bond data -205: ok 14186 # correct ring bond data -205: ok 14187 # SSSR size matches reference -205: ok 14188 # correct SSSR count -205: ok 14189 # ring membership passed -205: ok 14190 # correct SSSR count -205: ok 14191 # ring membership passed -205: ok 14192 # correct SSSR count -205: ok 14193 # ring membership passed -205: ok 14194 # correct SSSR count -205: ok 14195 # ring membership passed -205: ok 14196 # correct SSSR count -205: ok 14197 # ring membership passed -205: ok 14198 # correct SSSR count -205: ok 14199 # ring membership passed -205: ok 14200 # correct SSSR count -205: ok 14201 # ring membership passed -205: ok 14202 # correct SSSR count -205: ok 14203 # ring membership passed -205: ok 14204 # correct SSSR count -205: ok 14205 # ring membership passed -205: ok 14206 # correct SSSR count -205: ok 14207 # ring membership passed -205: ok 14208 # correct SSSR count -205: ok 14209 # ring membership passed -205: ok 14210 # correct SSSR count -205: ok 14211 # ring membership passed -205: ok 14212 # correct SSSR count -205: ok 14213 # ring membership passed -205: ok 14214 # correct SSSR count -205: ok 14215 # ring membership passed -205: ok 14216 # correct SSSR count -205: ok 14217 # ring membership passed -205: ok 14218 # correct SSSR count -205: ok 14219 # ring membership passed -205: ok 14220 # correct SSSR count -205: ok 14221 # ring membership passed -205: ok 14222 # correct SSSR count -205: ok 14223 # ring membership passed -205: ok 14224 # correct SSSR count -205: ok 14225 # ring membership passed -205: ok 14226 # correct SSSR count -205: ok 14227 # ring membership passed -205: ok 14228 # correct SSSR count -205: ok 14229 # ring membership passed -205: ok 14230 # correct SSSR count -205: ok 14231 # ring membership passed -205: ok 14232 # correct ring bond data -205: ok 14233 # correct ring bond data -205: ok 14234 # correct ring bond data -205: ok 14235 # correct ring bond data -205: ok 14236 # correct ring bond data -205: ok 14237 # correct ring bond data -205: ok 14238 # correct ring bond data -205: ok 14239 # correct ring bond data -205: ok 14240 # correct ring bond data -205: ok 14241 # correct ring bond data -205: ok 14242 # correct ring bond data -205: ok 14243 # correct ring bond data -205: ok 14244 # correct ring bond data -205: ok 14245 # correct ring bond data -205: ok 14246 # correct ring bond data -205: ok 14247 # correct ring bond data -205: ok 14248 # SSSR size matches reference -205: ok 14249 # correct SSSR count -205: ok 14250 # ring membership passed -205: ok 14251 # correct SSSR count -205: ok 14252 # ring membership passed -205: ok 14253 # correct SSSR count -205: ok 14254 # ring membership passed -205: ok 14255 # correct SSSR count -205: ok 14256 # ring membership passed -205: ok 14257 # correct SSSR count -205: ok 14258 # ring membership passed -205: ok 14259 # correct SSSR count -205: ok 14260 # ring membership passed -205: ok 14261 # correct SSSR count -205: ok 14262 # ring membership passed -205: ok 14263 # correct SSSR count -205: ok 14264 # ring membership passed -205: ok 14265 # correct SSSR count -205: ok 14266 # ring membership passed -205: ok 14267 # correct SSSR count -205: ok 14268 # ring membership passed -205: ok 14269 # correct SSSR count -205: ok 14270 # ring membership passed -205: ok 14271 # correct SSSR count -205: ok 14272 # ring membership passed -205: ok 14273 # correct SSSR count -205: ok 14274 # ring membership passed -205: ok 14275 # correct SSSR count -205: ok 14276 # ring membership passed -205: ok 14277 # correct SSSR count -205: ok 14278 # ring membership passed -205: ok 14279 # correct ring bond data -205: ok 14280 # correct ring bond data -205: ok 14281 # correct ring bond data -205: ok 14282 # correct ring bond data -205: ok 14283 # correct ring bond data -205: ok 14284 # correct ring bond data -205: ok 14285 # correct ring bond data -205: ok 14286 # correct ring bond data -205: ok 14287 # correct ring bond data -205: ok 14288 # correct ring bond data -205: ok 14289 # correct ring bond data -205: ok 14290 # correct ring bond data -205: ok 14291 # correct ring bond data -205: ok 14292 # correct ring bond data -205: ok 14293 # correct ring bond data -205: ok 14294 # correct ring bond data -205: ok 14295 # correct ring bond data -205: ok 14296 # correct ring bond data -205: ok 14297 # correct ring bond data -205: ok 14298 # correct ring bond data -205: ok 14299 # correct ring bond data -205: ok 14300 # correct ring bond data -205: ok 14301 # correct ring bond data -205: ok 14302 # correct ring bond data -205: ok 14303 # correct ring bond data -205: ok 14304 # correct ring bond data -205: ok 14305 # correct ring bond data -205: ok 14306 # correct ring bond data -205: ok 14307 # correct ring bond data -205: ok 14308 # correct ring bond data -205: ok 14309 # correct ring bond data -205: ok 14310 # correct ring bond data -205: ok 14311 # correct ring bond data -205: ok 14312 # correct ring bond data -205: ok 14313 # correct ring bond data -205: ok 14314 # correct ring bond data -205: ok 14315 # correct ring bond data -205: ok 14316 # correct ring bond data -205: ok 14317 # correct ring bond data -205: ok 14318 # correct ring bond data -205: ok 14319 # correct ring bond data -205: ok 14320 # correct ring bond data -205: ok 14321 # correct ring bond data -205: ok 14322 # correct ring bond data -205: ok 14323 # correct ring bond data -205: ok 14324 # correct ring bond data -205: ok 14325 # correct ring bond data -205: ok 14326 # SSSR size matches reference -205: ok 14327 # correct SSSR count -205: ok 14328 # ring membership passed -205: ok 14329 # correct SSSR count -205: ok 14330 # ring membership passed -205: ok 14331 # correct SSSR count -205: ok 14332 # ring membership passed -205: ok 14333 # correct SSSR count -205: ok 14334 # ring membership passed -205: ok 14335 # correct SSSR count -205: ok 14336 # ring membership passed -205: ok 14337 # correct SSSR count -205: ok 14338 # ring membership passed -205: ok 14339 # correct SSSR count -205: ok 14340 # ring membership passed -205: ok 14341 # correct SSSR count -205: ok 14342 # ring membership passed -205: ok 14343 # correct SSSR count -205: ok 14344 # ring membership passed -205: ok 14345 # correct SSSR count -205: ok 14346 # ring membership passed -205: ok 14347 # correct SSSR count -205: ok 14348 # ring membership passed -205: ok 14349 # correct SSSR count -205: ok 14350 # ring membership passed -205: ok 14351 # correct SSSR count -205: ok 14352 # ring membership passed -205: ok 14353 # correct SSSR count -205: ok 14354 # ring membership passed -205: ok 14355 # correct SSSR count -205: ok 14356 # ring membership passed -205: ok 14357 # correct SSSR count -205: ok 14358 # ring membership passed -205: ok 14359 # correct SSSR count -205: ok 14360 # ring membership passed -205: ok 14361 # correct SSSR count -205: ok 14362 # ring membership passed -205: ok 14363 # correct SSSR count -205: ok 14364 # ring membership passed -205: ok 14365 # correct SSSR count -205: ok 14366 # ring membership passed -205: ok 14367 # correct SSSR count -205: ok 14368 # ring membership passed -205: ok 14369 # correct SSSR count -205: ok 14370 # ring membership passed -205: ok 14371 # correct SSSR count -205: ok 14372 # ring membership passed -205: ok 14373 # correct SSSR count -205: ok 14374 # ring membership passed -205: ok 14375 # correct SSSR count -205: ok 14376 # ring membership passed -205: ok 14377 # correct SSSR count -205: ok 14378 # ring membership passed -205: ok 14379 # correct SSSR count -205: ok 14380 # ring membership passed -205: ok 14381 # correct SSSR count -205: ok 14382 # ring membership passed -205: ok 14383 # correct SSSR count -205: ok 14384 # ring membership passed -205: ok 14385 # correct SSSR count -205: ok 14386 # ring membership passed -205: ok 14387 # correct SSSR count -205: ok 14388 # ring membership passed -205: ok 14389 # correct SSSR count -205: ok 14390 # ring membership passed -205: ok 14391 # correct SSSR count -205: ok 14392 # ring membership passed -205: ok 14393 # correct SSSR count -205: ok 14394 # ring membership passed -205: ok 14395 # correct SSSR count -205: ok 14396 # ring membership passed -205: ok 14397 # correct SSSR count -205: ok 14398 # ring membership passed -205: ok 14399 # correct SSSR count -205: ok 14400 # ring membership passed -205: ok 14401 # correct SSSR count -205: ok 14402 # ring membership passed -205: ok 14403 # correct SSSR count -205: ok 14404 # ring membership passed -205: ok 14405 # correct SSSR count -205: ok 14406 # ring membership passed -205: ok 14407 # correct SSSR count -205: ok 14408 # ring membership passed -205: ok 14409 # correct SSSR count -205: ok 14410 # ring membership passed -205: ok 14411 # correct SSSR count -205: ok 14412 # ring membership passed -205: ok 14413 # correct SSSR count -205: ok 14414 # ring membership passed -205: ok 14415 # correct SSSR count -205: ok 14416 # ring membership passed -205: ok 14417 # correct ring bond data -205: ok 14418 # correct ring bond data -205: ok 14419 # correct ring bond data -205: ok 14420 # correct ring bond data -205: ok 14421 # correct ring bond data -205: ok 14422 # correct ring bond data -205: ok 14423 # correct ring bond data -205: ok 14424 # correct ring bond data -205: ok 14425 # correct ring bond data -205: ok 14426 # correct ring bond data -205: ok 14427 # correct ring bond data -205: ok 14428 # correct ring bond data -205: ok 14429 # correct ring bond data -205: ok 14430 # correct ring bond data -205: ok 14431 # correct ring bond data -205: ok 14432 # correct ring bond data -205: ok 14433 # correct ring bond data -205: ok 14434 # correct ring bond data -205: ok 14435 # correct ring bond data -205: ok 14436 # correct ring bond data -205: ok 14437 # correct ring bond data -205: ok 14438 # correct ring bond data -205: ok 14439 # correct ring bond data -205: ok 14440 # correct ring bond data -205: ok 14441 # correct ring bond data -205: ok 14442 # correct ring bond data -205: ok 14443 # correct ring bond data -205: ok 14444 # correct ring bond data -205: ok 14445 # correct ring bond data -205: ok 14446 # correct ring bond data -205: ok 14447 # correct ring bond data -205: ok 14448 # correct ring bond data -205: ok 14449 # correct ring bond data -205: ok 14450 # correct ring bond data -205: ok 14451 # correct ring bond data -205: ok 14452 # correct ring bond data -205: ok 14453 # correct ring bond data -205: ok 14454 # SSSR size matches reference -205: ok 14455 # correct SSSR count -205: ok 14456 # ring membership passed -205: ok 14457 # correct SSSR count -205: ok 14458 # ring membership passed -205: ok 14459 # correct SSSR count -205: ok 14460 # ring membership passed -205: ok 14461 # correct SSSR count -205: ok 14462 # ring membership passed -205: ok 14463 # correct SSSR count -205: ok 14464 # ring membership passed -205: ok 14465 # correct SSSR count -205: ok 14466 # ring membership passed -205: ok 14467 # correct SSSR count -205: ok 14468 # ring membership passed -205: ok 14469 # correct SSSR count -205: ok 14470 # ring membership passed -205: ok 14471 # correct SSSR count -205: ok 14472 # ring membership passed -205: ok 14473 # correct SSSR count -205: ok 14474 # ring membership passed -205: ok 14475 # correct SSSR count -205: ok 14476 # ring membership passed -205: ok 14477 # correct SSSR count -205: ok 14478 # ring membership passed -205: ok 14479 # correct SSSR count -205: ok 14480 # ring membership passed -205: ok 14481 # correct SSSR count -205: ok 14482 # ring membership passed -205: ok 14483 # correct SSSR count -205: ok 14484 # ring membership passed -205: ok 14485 # correct SSSR count -205: ok 14486 # ring membership passed -205: ok 14487 # correct SSSR count -205: ok 14488 # ring membership passed -205: ok 14489 # correct SSSR count -205: ok 14490 # ring membership passed -205: ok 14491 # correct SSSR count -205: ok 14492 # ring membership passed -205: ok 14493 # correct SSSR count -205: ok 14494 # ring membership passed -205: ok 14495 # correct SSSR count -205: ok 14496 # ring membership passed -205: ok 14497 # correct SSSR count -205: ok 14498 # ring membership passed -205: ok 14499 # correct SSSR count -205: ok 14500 # ring membership passed -205: ok 14501 # correct SSSR count -205: ok 14502 # ring membership passed -205: ok 14503 # correct SSSR count -205: ok 14504 # ring membership passed -205: ok 14505 # correct SSSR count -205: ok 14506 # ring membership passed -205: ok 14507 # correct SSSR count -205: ok 14508 # ring membership passed -205: ok 14509 # correct SSSR count -205: ok 14510 # ring membership passed -205: ok 14511 # correct SSSR count -205: ok 14512 # ring membership passed -205: ok 14513 # correct SSSR count -205: ok 14514 # ring membership passed -205: ok 14515 # correct SSSR count -205: ok 14516 # ring membership passed -205: ok 14517 # correct SSSR count -205: ok 14518 # ring membership passed -205: ok 14519 # correct SSSR count -205: ok 14520 # ring membership passed -205: ok 14521 # correct ring bond data -205: ok 14522 # correct ring bond data -205: ok 14523 # correct ring bond data -205: ok 14524 # correct ring bond data -205: ok 14525 # correct ring bond data -205: ok 14526 # correct ring bond data -205: ok 14527 # correct ring bond data -205: ok 14528 # correct ring bond data -205: ok 14529 # correct ring bond data -205: ok 14530 # correct ring bond data -205: ok 14531 # correct ring bond data -205: ok 14532 # correct ring bond data -205: ok 14533 # correct ring bond data -205: ok 14534 # correct ring bond data -205: ok 14535 # correct ring bond data -205: ok 14536 # correct ring bond data -205: ok 14537 # correct ring bond data -205: ok 14538 # correct ring bond data -205: ok 14539 # correct ring bond data -205: ok 14540 # correct ring bond data -205: ok 14541 # correct ring bond data -205: ok 14542 # correct ring bond data -205: ok 14543 # correct ring bond data -205: ok 14544 # correct ring bond data -205: ok 14545 # correct ring bond data -205: ok 14546 # correct ring bond data -205: ok 14547 # SSSR size matches reference -205: ok 14548 # correct SSSR count -205: ok 14549 # ring membership passed -205: ok 14550 # correct SSSR count -205: ok 14551 # ring membership passed -205: ok 14552 # correct SSSR count -205: ok 14553 # ring membership passed -205: ok 14554 # correct SSSR count -205: ok 14555 # ring membership passed -205: ok 14556 # correct SSSR count -205: ok 14557 # ring membership passed -205: ok 14558 # correct SSSR count -205: ok 14559 # ring membership passed -205: ok 14560 # correct SSSR count -205: ok 14561 # ring membership passed -205: ok 14562 # correct SSSR count -205: ok 14563 # ring membership passed -205: ok 14564 # correct SSSR count -205: ok 14565 # ring membership passed -205: ok 14566 # correct SSSR count -205: ok 14567 # ring membership passed -205: ok 14568 # correct SSSR count -205: ok 14569 # ring membership passed -205: ok 14570 # correct SSSR count -205: ok 14571 # ring membership passed -205: ok 14572 # correct SSSR count -205: ok 14573 # ring membership passed -205: ok 14574 # correct SSSR count -205: ok 14575 # ring membership passed -205: ok 14576 # correct SSSR count -205: ok 14577 # ring membership passed -205: ok 14578 # correct SSSR count -205: ok 14579 # ring membership passed -205: ok 14580 # correct SSSR count -205: ok 14581 # ring membership passed -205: ok 14582 # correct SSSR count -205: ok 14583 # ring membership passed -205: ok 14584 # correct SSSR count -205: ok 14585 # ring membership passed -205: ok 14586 # correct SSSR count -205: ok 14587 # ring membership passed -205: ok 14588 # correct SSSR count -205: ok 14589 # ring membership passed -205: ok 14590 # correct SSSR count -205: ok 14591 # ring membership passed -205: ok 14592 # correct SSSR count -205: ok 14593 # ring membership passed -205: ok 14594 # correct SSSR count -205: ok 14595 # ring membership passed -205: ok 14596 # correct SSSR count -205: ok 14597 # ring membership passed -205: ok 14598 # correct SSSR count -205: ok 14599 # ring membership passed -205: ok 14600 # correct ring bond data -205: ok 14601 # correct ring bond data -205: ok 14602 # correct ring bond data -205: ok 14603 # correct ring bond data -205: ok 14604 # correct ring bond data -205: ok 14605 # correct ring bond data -205: ok 14606 # correct ring bond data -205: ok 14607 # correct ring bond data -205: ok 14608 # correct ring bond data -205: ok 14609 # correct ring bond data -205: ok 14610 # correct ring bond data -205: ok 14611 # correct ring bond data -205: ok 14612 # correct ring bond data -205: ok 14613 # correct ring bond data -205: ok 14614 # correct ring bond data -205: ok 14615 # correct ring bond data -205: ok 14616 # correct ring bond data -205: ok 14617 # correct ring bond data -205: ok 14618 # correct ring bond data -205: ok 14619 # correct ring bond data -205: ok 14620 # correct ring bond data -205: ok 14621 # correct ring bond data -205: ok 14622 # correct ring bond data -205: ok 14623 # correct ring bond data -205: ok 14624 # correct ring bond data -205: ok 14625 # correct ring bond data -205: ok 14626 # correct ring bond data -205: ok 14627 # correct ring bond data -205: ok 14628 # correct ring bond data -205: ok 14629 # correct ring bond data -205: ok 14630 # correct ring bond data -205: ok 14631 # correct ring bond data -205: ok 14632 # correct ring bond data -205: ok 14633 # correct ring bond data -205: ok 14634 # correct ring bond data -205: ok 14635 # correct ring bond data -205: ok 14636 # correct ring bond data -205: ok 14637 # correct ring bond data -205: ok 14638 # correct ring bond data -205: ok 14639 # correct ring bond data -205: ok 14640 # correct ring bond data -205: ok 14641 # correct ring bond data -205: ok 14642 # SSSR size matches reference -205: ok 14643 # correct SSSR count -205: ok 14644 # ring membership passed -205: ok 14645 # correct SSSR count -205: ok 14646 # ring membership passed -205: ok 14647 # correct SSSR count -205: ok 14648 # ring membership passed -205: ok 14649 # correct SSSR count -205: ok 14650 # ring membership passed -205: ok 14651 # correct SSSR count -205: ok 14652 # ring membership passed -205: ok 14653 # correct SSSR count -205: ok 14654 # ring membership passed -205: ok 14655 # correct SSSR count -205: ok 14656 # ring membership passed -205: ok 14657 # correct SSSR count -205: ok 14658 # ring membership passed -205: ok 14659 # correct SSSR count -205: ok 14660 # ring membership passed -205: ok 14661 # correct SSSR count -205: ok 14662 # ring membership passed -205: ok 14663 # correct SSSR count -205: ok 14664 # ring membership passed -205: ok 14665 # correct SSSR count -205: ok 14666 # ring membership passed -205: ok 14667 # correct SSSR count -205: ok 14668 # ring membership passed -205: ok 14669 # correct SSSR count -205: ok 14670 # ring membership passed -205: ok 14671 # correct SSSR count -205: ok 14672 # ring membership passed -205: ok 14673 # correct SSSR count -205: ok 14674 # ring membership passed -205: ok 14675 # correct SSSR count -205: ok 14676 # ring membership passed -205: ok 14677 # correct SSSR count -205: ok 14678 # ring membership passed -205: ok 14679 # correct SSSR count -205: ok 14680 # ring membership passed -205: ok 14681 # correct SSSR count -205: ok 14682 # ring membership passed -205: ok 14683 # correct SSSR count -205: ok 14684 # ring membership passed -205: ok 14685 # correct SSSR count -205: ok 14686 # ring membership passed -205: ok 14687 # correct SSSR count -205: ok 14688 # ring membership passed -205: ok 14689 # correct SSSR count -205: ok 14690 # ring membership passed -205: ok 14691 # correct SSSR count -205: ok 14692 # ring membership passed -205: ok 14693 # correct SSSR count -205: ok 14694 # ring membership passed -205: ok 14695 # correct SSSR count -205: ok 14696 # ring membership passed -205: ok 14697 # correct SSSR count -205: ok 14698 # ring membership passed -205: ok 14699 # correct SSSR count -205: ok 14700 # ring membership passed -205: ok 14701 # correct SSSR count -205: ok 14702 # ring membership passed -205: ok 14703 # correct SSSR count -205: ok 14704 # ring membership passed -205: ok 14705 # correct SSSR count -205: ok 14706 # ring membership passed -205: ok 14707 # correct SSSR count -205: ok 14708 # ring membership passed -205: ok 14709 # correct SSSR count -205: ok 14710 # ring membership passed -205: ok 14711 # correct SSSR count -205: ok 14712 # ring membership passed -205: ok 14713 # correct SSSR count -205: ok 14714 # ring membership passed -205: ok 14715 # correct SSSR count -205: ok 14716 # ring membership passed -205: ok 14717 # correct SSSR count -205: ok 14718 # ring membership passed -205: ok 14719 # correct SSSR count -205: ok 14720 # ring membership passed -205: ok 14721 # correct SSSR count -205: ok 14722 # ring membership passed -205: ok 14723 # correct SSSR count -205: ok 14724 # ring membership passed -205: ok 14725 # correct ring bond data -205: ok 14726 # correct ring bond data -205: ok 14727 # correct ring bond data -205: ok 14728 # correct ring bond data -205: ok 14729 # correct ring bond data -205: ok 14730 # correct ring bond data -205: ok 14731 # correct ring bond data -205: ok 14732 # correct ring bond data -205: ok 14733 # correct ring bond data -205: ok 14734 # correct ring bond data -205: ok 14735 # correct ring bond data -205: ok 14736 # correct ring bond data -205: ok 14737 # correct ring bond data -205: ok 14738 # correct ring bond data -205: ok 14739 # correct ring bond data -205: ok 14740 # SSSR size matches reference -205: ok 14741 # correct SSSR count -205: ok 14742 # ring membership passed -205: ok 14743 # correct SSSR count -205: ok 14744 # ring membership passed -205: ok 14745 # correct SSSR count -205: ok 14746 # ring membership passed -205: ok 14747 # correct SSSR count -205: ok 14748 # ring membership passed -205: ok 14749 # correct SSSR count -205: ok 14750 # ring membership passed -205: ok 14751 # correct SSSR count -205: ok 14752 # ring membership passed -205: ok 14753 # correct SSSR count -205: ok 14754 # ring membership passed -205: ok 14755 # correct SSSR count -205: ok 14756 # ring membership passed -205: ok 14757 # correct SSSR count -205: ok 14758 # ring membership passed -205: ok 14759 # correct SSSR count -205: ok 14760 # ring membership passed -205: ok 14761 # correct SSSR count -205: ok 14762 # ring membership passed -205: ok 14763 # correct SSSR count -205: ok 14764 # ring membership passed -205: ok 14765 # correct SSSR count -205: ok 14766 # ring membership passed -205: ok 14767 # correct SSSR count -205: ok 14768 # ring membership passed -205: ok 14769 # correct ring bond data -205: ok 14770 # correct ring bond data -205: ok 14771 # correct ring bond data -205: ok 14772 # correct ring bond data -205: ok 14773 # correct ring bond data -205: ok 14774 # correct ring bond data -205: ok 14775 # correct ring bond data -205: ok 14776 # correct ring bond data -205: ok 14777 # correct ring bond data -205: ok 14778 # correct ring bond data -205: ok 14779 # correct ring bond data -205: ok 14780 # SSSR size matches reference -205: ok 14781 # correct SSSR count -205: ok 14782 # ring membership passed -205: ok 14783 # correct SSSR count -205: ok 14784 # ring membership passed -205: ok 14785 # correct SSSR count -205: ok 14786 # ring membership passed -205: ok 14787 # correct SSSR count -205: ok 14788 # ring membership passed -205: ok 14789 # correct SSSR count -205: ok 14790 # ring membership passed -205: ok 14791 # correct SSSR count -205: ok 14792 # ring membership passed -205: ok 14793 # correct SSSR count -205: ok 14794 # ring membership passed -205: ok 14795 # correct SSSR count -205: ok 14796 # ring membership passed -205: ok 14797 # correct SSSR count -205: ok 14798 # ring membership passed -205: ok 14799 # correct SSSR count -205: ok 14800 # ring membership passed -205: ok 14801 # correct SSSR count -205: ok 14802 # ring membership passed -205: ok 14803 # correct SSSR count -205: ok 14804 # ring membership passed -205: ok 14805 # correct ring bond data -205: ok 14806 # correct ring bond data -205: ok 14807 # correct ring bond data -205: ok 14808 # correct ring bond data -205: ok 14809 # correct ring bond data -205: ok 14810 # correct ring bond data -205: ok 14811 # correct ring bond data -205: ok 14812 # correct ring bond data -205: ok 14813 # SSSR size matches reference -205: ok 14814 # correct SSSR count -205: ok 14815 # ring membership passed -205: ok 14816 # correct SSSR count -205: ok 14817 # ring membership passed -205: ok 14818 # correct SSSR count -205: ok 14819 # ring membership passed -205: ok 14820 # correct SSSR count -205: ok 14821 # ring membership passed -205: ok 14822 # correct SSSR count -205: ok 14823 # ring membership passed -205: ok 14824 # correct SSSR count -205: ok 14825 # ring membership passed -205: ok 14826 # correct SSSR count -205: ok 14827 # ring membership passed -205: ok 14828 # correct SSSR count -205: ok 14829 # ring membership passed -205: ok 14830 # correct SSSR count -205: ok 14831 # ring membership passed -205: ok 14832 # correct SSSR count -205: ok 14833 # ring membership passed -205: ok 14834 # correct ring bond data -205: ok 14835 # correct ring bond data -205: ok 14836 # correct ring bond data -205: ok 14837 # correct ring bond data -205: ok 14838 # correct ring bond data -205: ok 14839 # correct ring bond data -205: ok 14840 # correct ring bond data -205: ok 14841 # correct ring bond data -205: ok 14842 # correct ring bond data -205: ok 14843 # correct ring bond data -205: ok 14844 # correct ring bond data -205: ok 14845 # correct ring bond data -205: ok 14846 # correct ring bond data -205: ok 14847 # correct ring bond data -205: ok 14848 # correct ring bond data -205: ok 14849 # SSSR size matches reference -205: ok 14850 # correct SSSR count -205: ok 14851 # ring membership passed -205: ok 14852 # correct SSSR count -205: ok 14853 # ring membership passed -205: ok 14854 # correct SSSR count -205: ok 14855 # ring membership passed -205: ok 14856 # correct SSSR count -205: ok 14857 # ring membership passed -205: ok 14858 # correct SSSR count -205: ok 14859 # ring membership passed -205: ok 14860 # correct SSSR count -205: ok 14861 # ring membership passed -205: ok 14862 # correct SSSR count -205: ok 14863 # ring membership passed -205: ok 14864 # correct SSSR count -205: ok 14865 # ring membership passed -205: ok 14866 # correct SSSR count -205: ok 14867 # ring membership passed -205: ok 14868 # correct SSSR count -205: ok 14869 # ring membership passed -205: ok 14870 # correct SSSR count -205: ok 14871 # ring membership passed -205: ok 14872 # correct SSSR count -205: ok 14873 # ring membership passed -205: ok 14874 # correct SSSR count -205: ok 14875 # ring membership passed -205: ok 14876 # correct SSSR count -205: ok 14877 # ring membership passed -205: ok 14878 # correct SSSR count -205: ok 14879 # ring membership passed -205: ok 14880 # correct SSSR count -205: ok 14881 # ring membership passed -205: ok 14882 # correct ring bond data -205: ok 14883 # correct ring bond data -205: ok 14884 # correct ring bond data -205: ok 14885 # correct ring bond data -205: ok 14886 # correct ring bond data -205: ok 14887 # correct ring bond data -205: ok 14888 # correct ring bond data -205: ok 14889 # correct ring bond data -205: ok 14890 # correct ring bond data -205: ok 14891 # correct ring bond data -205: ok 14892 # correct ring bond data -205: ok 14893 # SSSR size matches reference -205: ok 14894 # correct SSSR count -205: ok 14895 # ring membership passed -205: ok 14896 # correct SSSR count -205: ok 14897 # ring membership passed -205: ok 14898 # correct SSSR count -205: ok 14899 # ring membership passed -205: ok 14900 # correct SSSR count -205: ok 14901 # ring membership passed -205: ok 14902 # correct SSSR count -205: ok 14903 # ring membership passed -205: ok 14904 # correct SSSR count -205: ok 14905 # ring membership passed -205: ok 14906 # correct SSSR count -205: ok 14907 # ring membership passed -205: ok 14908 # correct SSSR count -205: ok 14909 # ring membership passed -205: ok 14910 # correct SSSR count -205: ok 14911 # ring membership passed -205: ok 14912 # correct SSSR count -205: ok 14913 # ring membership passed -205: ok 14914 # correct SSSR count -205: ok 14915 # ring membership passed -205: ok 14916 # correct SSSR count -205: ok 14917 # ring membership passed -205: ok 14918 # correct SSSR count -205: ok 14919 # ring membership passed -205: ok 14920 # correct ring bond data -205: ok 14921 # correct ring bond data -205: ok 14922 # correct ring bond data -205: ok 14923 # correct ring bond data -205: ok 14924 # correct ring bond data -205: ok 14925 # correct ring bond data -205: ok 14926 # SSSR size matches reference -205: ok 14927 # correct SSSR count -205: ok 14928 # ring membership passed -205: ok 14929 # correct SSSR count -205: ok 14930 # ring membership passed -205: ok 14931 # correct SSSR count -205: ok 14932 # ring membership passed -205: ok 14933 # correct SSSR count -205: ok 14934 # ring membership passed -205: ok 14935 # correct SSSR count -205: ok 14936 # ring membership passed -205: ok 14937 # correct SSSR count -205: ok 14938 # ring membership passed -205: ok 14939 # correct SSSR count -205: ok 14940 # ring membership passed -205: ok 14941 # correct SSSR count -205: ok 14942 # ring membership passed -205: ok 14943 # correct ring bond data -205: ok 14944 # correct ring bond data -205: ok 14945 # correct ring bond data -205: ok 14946 # correct ring bond data -205: ok 14947 # correct ring bond data -205: ok 14948 # correct ring bond data -205: ok 14949 # correct ring bond data -205: ok 14950 # correct ring bond data -205: ok 14951 # correct ring bond data -205: ok 14952 # correct ring bond data -205: ok 14953 # correct ring bond data -205: ok 14954 # correct ring bond data -205: ok 14955 # correct ring bond data -205: ok 14956 # SSSR size matches reference -205: ok 14957 # correct SSSR count -205: ok 14958 # ring membership passed -205: ok 14959 # correct SSSR count -205: ok 14960 # ring membership passed -205: ok 14961 # correct SSSR count -205: ok 14962 # ring membership passed -205: ok 14963 # correct SSSR count -205: ok 14964 # ring membership passed -205: ok 14965 # correct SSSR count -205: ok 14966 # ring membership passed -205: ok 14967 # correct SSSR count -205: ok 14968 # ring membership passed -205: ok 14969 # correct SSSR count -205: ok 14970 # ring membership passed -205: ok 14971 # correct SSSR count -205: ok 14972 # ring membership passed -205: ok 14973 # correct SSSR count -205: ok 14974 # ring membership passed -205: ok 14975 # correct SSSR count -205: ok 14976 # ring membership passed -205: ok 14977 # correct SSSR count -205: ok 14978 # ring membership passed -205: ok 14979 # correct SSSR count -205: ok 14980 # ring membership passed -205: ok 14981 # correct SSSR count -205: ok 14982 # ring membership passed -205: ok 14983 # correct ring bond data -205: ok 14984 # correct ring bond data -205: ok 14985 # correct ring bond data -205: ok 14986 # correct ring bond data -205: ok 14987 # correct ring bond data -205: ok 14988 # correct ring bond data -205: ok 14989 # SSSR size matches reference -205: ok 14990 # correct SSSR count -205: ok 14991 # ring membership passed -205: ok 14992 # correct SSSR count -205: ok 14993 # ring membership passed -205: ok 14994 # correct SSSR count -205: ok 14995 # ring membership passed -205: ok 14996 # correct SSSR count -205: ok 14997 # ring membership passed -205: ok 14998 # correct SSSR count -205: ok 14999 # ring membership passed -205: ok 15000 # correct SSSR count -205: ok 15001 # ring membership passed -205: ok 15002 # correct ring bond data -205: ok 15003 # correct ring bond data -205: ok 15004 # correct ring bond data -205: ok 15005 # correct ring bond data -205: ok 15006 # correct ring bond data -205: ok 15007 # correct ring bond data -205: ok 15008 # SSSR size matches reference -205: ok 15009 # correct SSSR count -205: ok 15010 # ring membership passed -205: ok 15011 # correct SSSR count -205: ok 15012 # ring membership passed -205: ok 15013 # correct SSSR count -205: ok 15014 # ring membership passed -205: ok 15015 # correct SSSR count -205: ok 15016 # ring membership passed -205: ok 15017 # correct SSSR count -205: ok 15018 # ring membership passed -205: ok 15019 # correct SSSR count -205: ok 15020 # ring membership passed -205: ok 15021 # correct ring bond data -205: ok 15022 # correct ring bond data -205: ok 15023 # correct ring bond data -205: ok 15024 # correct ring bond data -205: ok 15025 # correct ring bond data -205: ok 15026 # SSSR size matches reference -205: ok 15027 # correct SSSR count -205: ok 15028 # ring membership passed -205: ok 15029 # correct SSSR count -205: ok 15030 # ring membership passed -205: ok 15031 # correct SSSR count -205: ok 15032 # ring membership passed -205: ok 15033 # correct SSSR count -205: ok 15034 # ring membership passed -205: ok 15035 # correct SSSR count -205: ok 15036 # ring membership passed -205: ok 15037 # correct ring bond data -205: ok 15038 # correct ring bond data -205: ok 15039 # correct ring bond data -205: ok 15040 # correct ring bond data -205: ok 15041 # correct ring bond data -205: ok 15042 # correct ring bond data -205: ok 15043 # correct ring bond data -205: ok 15044 # correct ring bond data -205: ok 15045 # correct ring bond data -205: ok 15046 # correct ring bond data -205: ok 15047 # correct ring bond data -205: ok 15048 # correct ring bond data -205: ok 15049 # correct ring bond data -205: ok 15050 # correct ring bond data -205: ok 15051 # correct ring bond data -205: ok 15052 # correct ring bond data -205: ok 15053 # correct ring bond data -205: ok 15054 # correct ring bond data -205: ok 15055 # correct ring bond data -205: ok 15056 # correct ring bond data -205: ok 15057 # correct ring bond data -205: ok 15058 # SSSR size matches reference -205: ok 15059 # correct SSSR count -205: ok 15060 # ring membership passed -205: ok 15061 # correct SSSR count -205: ok 15062 # ring membership passed -205: ok 15063 # correct SSSR count -205: ok 15064 # ring membership passed -205: ok 15065 # correct SSSR count -205: ok 15066 # ring membership passed -205: ok 15067 # correct SSSR count -205: ok 15068 # ring membership passed -205: ok 15069 # correct SSSR count -205: ok 15070 # ring membership passed -205: ok 15071 # correct SSSR count -205: ok 15072 # ring membership passed -205: ok 15073 # correct SSSR count -205: ok 15074 # ring membership passed -205: ok 15075 # correct SSSR count -205: ok 15076 # ring membership passed -205: ok 15077 # correct SSSR count -205: ok 15078 # ring membership passed -205: ok 15079 # correct SSSR count -205: ok 15080 # ring membership passed -205: ok 15081 # correct SSSR count -205: ok 15082 # ring membership passed -205: ok 15083 # correct SSSR count -205: ok 15084 # ring membership passed -205: ok 15085 # correct SSSR count -205: ok 15086 # ring membership passed -205: ok 15087 # correct SSSR count -205: ok 15088 # ring membership passed -205: ok 15089 # correct SSSR count -205: ok 15090 # ring membership passed -205: ok 15091 # correct SSSR count -205: ok 15092 # ring membership passed -205: ok 15093 # correct SSSR count -205: ok 15094 # ring membership passed -205: ok 15095 # correct ring bond data -205: ok 15096 # correct ring bond data -205: ok 15097 # correct ring bond data -205: ok 15098 # correct ring bond data -205: ok 15099 # correct ring bond data -205: ok 15100 # correct ring bond data -205: ok 15101 # correct ring bond data -205: ok 15102 # correct ring bond data -205: ok 15103 # correct ring bond data -205: ok 15104 # correct ring bond data -205: ok 15105 # correct ring bond data -205: ok 15106 # correct ring bond data -205: ok 15107 # correct ring bond data -205: ok 15108 # correct ring bond data -205: ok 15109 # correct ring bond data -205: ok 15110 # correct ring bond data -205: ok 15111 # correct ring bond data -205: ok 15112 # correct ring bond data -205: ok 15113 # SSSR size matches reference -205: ok 15114 # correct SSSR count -205: ok 15115 # ring membership passed -205: ok 15116 # correct SSSR count -205: ok 15117 # ring membership passed -205: ok 15118 # correct SSSR count -205: ok 15119 # ring membership passed -205: ok 15120 # correct SSSR count -205: ok 15121 # ring membership passed -205: ok 15122 # correct SSSR count -205: ok 15123 # ring membership passed -205: ok 15124 # correct SSSR count -205: ok 15125 # ring membership passed -205: ok 15126 # correct SSSR count -205: ok 15127 # ring membership passed -205: ok 15128 # correct SSSR count -205: ok 15129 # ring membership passed -205: ok 15130 # correct SSSR count -205: ok 15131 # ring membership passed -205: ok 15132 # correct SSSR count -205: ok 15133 # ring membership passed -205: ok 15134 # correct SSSR count -205: ok 15135 # ring membership passed -205: ok 15136 # correct SSSR count -205: ok 15137 # ring membership passed -205: ok 15138 # correct SSSR count -205: ok 15139 # ring membership passed -205: ok 15140 # correct SSSR count -205: ok 15141 # ring membership passed -205: ok 15142 # correct SSSR count -205: ok 15143 # ring membership passed -205: ok 15144 # correct SSSR count -205: ok 15145 # ring membership passed -205: ok 15146 # correct ring bond data -205: ok 15147 # correct ring bond data -205: ok 15148 # correct ring bond data -205: ok 15149 # correct ring bond data -205: ok 15150 # correct ring bond data -205: ok 15151 # correct ring bond data -205: ok 15152 # correct ring bond data -205: ok 15153 # correct ring bond data -205: ok 15154 # correct ring bond data -205: ok 15155 # correct ring bond data -205: ok 15156 # correct ring bond data -205: ok 15157 # correct ring bond data -205: ok 15158 # correct ring bond data -205: ok 15159 # correct ring bond data -205: ok 15160 # correct ring bond data -205: ok 15161 # correct ring bond data -205: ok 15162 # correct ring bond data -205: ok 15163 # correct ring bond data -205: ok 15164 # correct ring bond data -205: ok 15165 # correct ring bond data -205: ok 15166 # correct ring bond data -205: ok 15167 # correct ring bond data -205: ok 15168 # SSSR size matches reference -205: ok 15169 # correct SSSR count -205: ok 15170 # ring membership passed -205: ok 15171 # correct SSSR count -205: ok 15172 # ring membership passed -205: ok 15173 # correct SSSR count -205: ok 15174 # ring membership passed -205: ok 15175 # correct SSSR count -205: ok 15176 # ring membership passed -205: ok 15177 # correct SSSR count -205: ok 15178 # ring membership passed -205: ok 15179 # correct SSSR count -205: ok 15180 # ring membership passed -205: ok 15181 # correct SSSR count -205: ok 15182 # ring membership passed -205: ok 15183 # correct SSSR count -205: ok 15184 # ring membership passed -205: ok 15185 # correct SSSR count -205: ok 15186 # ring membership passed -205: ok 15187 # correct SSSR count -205: ok 15188 # ring membership passed -205: ok 15189 # correct SSSR count -205: ok 15190 # ring membership passed -205: ok 15191 # correct SSSR count -205: ok 15192 # ring membership passed -205: ok 15193 # correct SSSR count -205: ok 15194 # ring membership passed -205: ok 15195 # correct SSSR count -205: ok 15196 # ring membership passed -205: ok 15197 # correct SSSR count -205: ok 15198 # ring membership passed -205: ok 15199 # correct SSSR count -205: ok 15200 # ring membership passed -205: ok 15201 # correct SSSR count -205: ok 15202 # ring membership passed -205: ok 15203 # correct SSSR count -205: ok 15204 # ring membership passed -205: ok 15205 # correct SSSR count -205: ok 15206 # ring membership passed -205: ok 15207 # correct ring bond data -205: ok 15208 # correct ring bond data -205: ok 15209 # correct ring bond data -205: ok 15210 # correct ring bond data -205: ok 15211 # correct ring bond data -205: ok 15212 # correct ring bond data -205: ok 15213 # correct ring bond data -205: ok 15214 # correct ring bond data -205: ok 15215 # correct ring bond data -205: ok 15216 # correct ring bond data -205: ok 15217 # correct ring bond data -205: ok 15218 # correct ring bond data -205: ok 15219 # correct ring bond data -205: ok 15220 # correct ring bond data -205: ok 15221 # correct ring bond data -205: ok 15222 # correct ring bond data -205: ok 15223 # correct ring bond data -205: ok 15224 # correct ring bond data -205: ok 15225 # correct ring bond data -205: ok 15226 # correct ring bond data -205: ok 15227 # correct ring bond data -205: ok 15228 # correct ring bond data -205: ok 15229 # SSSR size matches reference -205: ok 15230 # correct SSSR count -205: ok 15231 # ring membership passed -205: ok 15232 # correct SSSR count -205: ok 15233 # ring membership passed -205: ok 15234 # correct SSSR count -205: ok 15235 # ring membership passed -205: ok 15236 # correct SSSR count -205: ok 15237 # ring membership passed -205: ok 15238 # correct SSSR count -205: ok 15239 # ring membership passed -205: ok 15240 # correct SSSR count -205: ok 15241 # ring membership passed -205: ok 15242 # correct SSSR count -205: ok 15243 # ring membership passed -205: ok 15244 # correct SSSR count -205: ok 15245 # ring membership passed -205: ok 15246 # correct SSSR count -205: ok 15247 # ring membership passed -205: ok 15248 # correct SSSR count -205: ok 15249 # ring membership passed -205: ok 15250 # correct SSSR count -205: ok 15251 # ring membership passed -205: ok 15252 # correct SSSR count -205: ok 15253 # ring membership passed -205: ok 15254 # correct SSSR count -205: ok 15255 # ring membership passed -205: ok 15256 # correct SSSR count -205: ok 15257 # ring membership passed -205: ok 15258 # correct SSSR count -205: ok 15259 # ring membership passed -205: ok 15260 # correct SSSR count -205: ok 15261 # ring membership passed -205: ok 15262 # correct SSSR count -205: ok 15263 # ring membership passed -205: ok 15264 # correct SSSR count -205: ok 15265 # ring membership passed -205: ok 15266 # correct SSSR count -205: ok 15267 # ring membership passed -205: ok 15268 # correct ring bond data -205: ok 15269 # correct ring bond data -205: ok 15270 # correct ring bond data -205: ok 15271 # correct ring bond data -205: ok 15272 # correct ring bond data -205: ok 15273 # correct ring bond data -205: ok 15274 # correct ring bond data -205: ok 15275 # correct ring bond data -205: ok 15276 # correct ring bond data -205: ok 15277 # correct ring bond data -205: ok 15278 # correct ring bond data -205: ok 15279 # correct ring bond data -205: ok 15280 # correct ring bond data -205: ok 15281 # correct ring bond data -205: ok 15282 # correct ring bond data -205: ok 15283 # correct ring bond data -205: ok 15284 # correct ring bond data -205: ok 15285 # correct ring bond data -205: ok 15286 # correct ring bond data -205: ok 15287 # correct ring bond data -205: ok 15288 # correct ring bond data -205: ok 15289 # SSSR size matches reference -205: ok 15290 # correct SSSR count -205: ok 15291 # ring membership passed -205: ok 15292 # correct SSSR count -205: ok 15293 # ring membership passed -205: ok 15294 # correct SSSR count -205: ok 15295 # ring membership passed -205: ok 15296 # correct SSSR count -205: ok 15297 # ring membership passed -205: ok 15298 # correct SSSR count -205: ok 15299 # ring membership passed -205: ok 15300 # correct SSSR count -205: ok 15301 # ring membership passed -205: ok 15302 # correct SSSR count -205: ok 15303 # ring membership passed -205: ok 15304 # correct SSSR count -205: ok 15305 # ring membership passed -205: ok 15306 # correct SSSR count -205: ok 15307 # ring membership passed -205: ok 15308 # correct SSSR count -205: ok 15309 # ring membership passed -205: ok 15310 # correct SSSR count -205: ok 15311 # ring membership passed -205: ok 15312 # correct SSSR count -205: ok 15313 # ring membership passed -205: ok 15314 # correct SSSR count -205: ok 15315 # ring membership passed -205: ok 15316 # correct SSSR count -205: ok 15317 # ring membership passed -205: ok 15318 # correct SSSR count -205: ok 15319 # ring membership passed -205: ok 15320 # correct SSSR count -205: ok 15321 # ring membership passed -205: ok 15322 # correct SSSR count -205: ok 15323 # ring membership passed -205: ok 15324 # correct SSSR count -205: ok 15325 # ring membership passed -205: ok 15326 # correct ring bond data -205: ok 15327 # correct ring bond data -205: ok 15328 # correct ring bond data -205: ok 15329 # correct ring bond data -205: ok 15330 # correct ring bond data -205: ok 15331 # correct ring bond data -205: ok 15332 # correct ring bond data -205: ok 15333 # correct ring bond data -205: ok 15334 # correct ring bond data -205: ok 15335 # correct ring bond data -205: ok 15336 # correct ring bond data -205: ok 15337 # correct ring bond data -205: ok 15338 # correct ring bond data -205: ok 15339 # correct ring bond data -205: ok 15340 # correct ring bond data -205: ok 15341 # correct ring bond data -205: ok 15342 # correct ring bond data -205: ok 15343 # correct ring bond data -205: ok 15344 # SSSR size matches reference -205: ok 15345 # correct SSSR count -205: ok 15346 # ring membership passed -205: ok 15347 # correct SSSR count -205: ok 15348 # ring membership passed -205: ok 15349 # correct SSSR count -205: ok 15350 # ring membership passed -205: ok 15351 # correct SSSR count -205: ok 15352 # ring membership passed -205: ok 15353 # correct SSSR count -205: ok 15354 # ring membership passed -205: ok 15355 # correct SSSR count -205: ok 15356 # ring membership passed -205: ok 15357 # correct SSSR count -205: ok 15358 # ring membership passed -205: ok 15359 # correct SSSR count -205: ok 15360 # ring membership passed -205: ok 15361 # correct SSSR count -205: ok 15362 # ring membership passed -205: ok 15363 # correct SSSR count -205: ok 15364 # ring membership passed -205: ok 15365 # correct SSSR count -205: ok 15366 # ring membership passed -205: ok 15367 # correct SSSR count -205: ok 15368 # ring membership passed -205: ok 15369 # correct SSSR count -205: ok 15370 # ring membership passed -205: ok 15371 # correct SSSR count -205: ok 15372 # ring membership passed -205: ok 15373 # correct SSSR count -205: ok 15374 # ring membership passed -205: ok 15375 # correct SSSR count -205: ok 15376 # ring membership passed -205: ok 15377 # correct ring bond data -205: ok 15378 # correct ring bond data -205: ok 15379 # correct ring bond data -205: ok 15380 # correct ring bond data -205: ok 15381 # correct ring bond data -205: ok 15382 # correct ring bond data -205: ok 15383 # correct ring bond data -205: ok 15384 # correct ring bond data -205: ok 15385 # correct ring bond data -205: ok 15386 # correct ring bond data -205: ok 15387 # correct ring bond data -205: ok 15388 # correct ring bond data -205: ok 15389 # correct ring bond data -205: ok 15390 # correct ring bond data -205: ok 15391 # correct ring bond data -205: ok 15392 # correct ring bond data -205: ok 15393 # SSSR size matches reference -205: ok 15394 # correct SSSR count -205: ok 15395 # ring membership passed -205: ok 15396 # correct SSSR count -205: ok 15397 # ring membership passed -205: ok 15398 # correct SSSR count -205: ok 15399 # ring membership passed -205: ok 15400 # correct SSSR count -205: ok 15401 # ring membership passed -205: ok 15402 # correct SSSR count -205: ok 15403 # ring membership passed -205: ok 15404 # correct SSSR count -205: ok 15405 # ring membership passed -205: ok 15406 # correct SSSR count -205: ok 15407 # ring membership passed -205: ok 15408 # correct SSSR count -205: ok 15409 # ring membership passed -205: ok 15410 # correct SSSR count -205: ok 15411 # ring membership passed -205: ok 15412 # correct SSSR count -205: ok 15413 # ring membership passed -205: ok 15414 # correct SSSR count -205: ok 15415 # ring membership passed -205: ok 15416 # correct SSSR count -205: ok 15417 # ring membership passed -205: ok 15418 # correct SSSR count -205: ok 15419 # ring membership passed -205: ok 15420 # correct SSSR count -205: ok 15421 # ring membership passed -205: ok 15422 # correct SSSR count -205: ok 15423 # ring membership passed -205: ok 15424 # correct ring bond data -205: ok 15425 # correct ring bond data -205: ok 15426 # correct ring bond data -205: ok 15427 # correct ring bond data -205: ok 15428 # correct ring bond data -205: ok 15429 # correct ring bond data -205: ok 15430 # correct ring bond data -205: ok 15431 # correct ring bond data -205: ok 15432 # correct ring bond data -205: ok 15433 # correct ring bond data -205: ok 15434 # correct ring bond data -205: ok 15435 # correct ring bond data -205: ok 15436 # correct ring bond data -205: ok 15437 # correct ring bond data -205: ok 15438 # correct ring bond data -205: ok 15439 # correct ring bond data -205: ok 15440 # correct ring bond data -205: ok 15441 # correct ring bond data -205: ok 15442 # correct ring bond data -205: ok 15443 # SSSR size matches reference -205: ok 15444 # correct SSSR count -205: ok 15445 # ring membership passed -205: ok 15446 # correct SSSR count -205: ok 15447 # ring membership passed -205: ok 15448 # correct SSSR count -205: ok 15449 # ring membership passed -205: ok 15450 # correct SSSR count -205: ok 15451 # ring membership passed -205: ok 15452 # correct SSSR count -205: ok 15453 # ring membership passed -205: ok 15454 # correct SSSR count -205: ok 15455 # ring membership passed -205: ok 15456 # correct SSSR count -205: ok 15457 # ring membership passed -205: ok 15458 # correct SSSR count -205: ok 15459 # ring membership passed -205: ok 15460 # correct SSSR count -205: ok 15461 # ring membership passed -205: ok 15462 # correct SSSR count -205: ok 15463 # ring membership passed -205: ok 15464 # correct SSSR count -205: ok 15465 # ring membership passed -205: ok 15466 # correct SSSR count -205: ok 15467 # ring membership passed -205: ok 15468 # correct SSSR count -205: ok 15469 # ring membership passed -205: ok 15470 # correct SSSR count -205: ok 15471 # ring membership passed -205: ok 15472 # correct SSSR count -205: ok 15473 # ring membership passed -205: ok 15474 # correct SSSR count -205: ok 15475 # ring membership passed -205: ok 15476 # correct SSSR count -205: ok 15477 # ring membership passed -205: ok 15478 # correct ring bond data -205: ok 15479 # correct ring bond data -205: ok 15480 # correct ring bond data -205: ok 15481 # correct ring bond data -205: ok 15482 # correct ring bond data -205: ok 15483 # correct ring bond data -205: ok 15484 # correct ring bond data -205: ok 15485 # correct ring bond data -205: ok 15486 # correct ring bond data -205: ok 15487 # correct ring bond data -205: ok 15488 # correct ring bond data -205: ok 15489 # correct ring bond data -205: ok 15490 # SSSR size matches reference -205: ok 15491 # correct SSSR count -205: ok 15492 # ring membership passed -205: ok 15493 # correct SSSR count -205: ok 15494 # ring membership passed -205: ok 15495 # correct SSSR count -205: ok 15496 # ring membership passed -205: ok 15497 # correct SSSR count -205: ok 15498 # ring membership passed -205: ok 15499 # correct SSSR count -205: ok 15500 # ring membership passed -205: ok 15501 # correct SSSR count -205: ok 15502 # ring membership passed -205: ok 15503 # correct SSSR count -205: ok 15504 # ring membership passed -205: ok 15505 # correct SSSR count -205: ok 15506 # ring membership passed -205: ok 15507 # correct SSSR count -205: ok 15508 # ring membership passed -205: ok 15509 # correct SSSR count -205: ok 15510 # ring membership passed -205: ok 15511 # correct SSSR count -205: ok 15512 # ring membership passed -205: ok 15513 # correct ring bond data -205: ok 15514 # correct ring bond data -205: ok 15515 # correct ring bond data -205: ok 15516 # correct ring bond data -205: ok 15517 # correct ring bond data -205: ok 15518 # correct ring bond data -205: ok 15519 # correct ring bond data -205: ok 15520 # correct ring bond data -205: ok 15521 # correct ring bond data -205: ok 15522 # correct ring bond data -205: ok 15523 # correct ring bond data -205: ok 15524 # correct ring bond data -205: ok 15525 # correct ring bond data -205: ok 15526 # correct ring bond data -205: ok 15527 # correct ring bond data -205: ok 15528 # correct ring bond data -205: ok 15529 # correct ring bond data -205: ok 15530 # correct ring bond data -205: ok 15531 # correct ring bond data -205: ok 15532 # correct ring bond data -205: ok 15533 # correct ring bond data -205: ok 15534 # correct ring bond data -205: ok 15535 # SSSR size matches reference -205: ok 15536 # correct SSSR count -205: ok 15537 # ring membership passed -205: ok 15538 # correct SSSR count -205: ok 15539 # ring membership passed -205: ok 15540 # correct SSSR count -205: ok 15541 # ring membership passed -205: ok 15542 # correct SSSR count -205: ok 15543 # ring membership passed -205: ok 15544 # correct SSSR count -205: ok 15545 # ring membership passed -205: ok 15546 # correct SSSR count -205: ok 15547 # ring membership passed -205: ok 15548 # correct SSSR count -205: ok 15549 # ring membership passed -205: ok 15550 # correct SSSR count -205: ok 15551 # ring membership passed -205: ok 15552 # correct SSSR count -205: ok 15553 # ring membership passed -205: ok 15554 # correct SSSR count -205: ok 15555 # ring membership passed -205: ok 15556 # correct SSSR count -205: ok 15557 # ring membership passed -205: ok 15558 # correct SSSR count -205: ok 15559 # ring membership passed -205: ok 15560 # correct SSSR count -205: ok 15561 # ring membership passed -205: ok 15562 # correct SSSR count -205: ok 15563 # ring membership passed -205: ok 15564 # correct SSSR count -205: ok 15565 # ring membership passed -205: ok 15566 # correct SSSR count -205: ok 15567 # ring membership passed -205: ok 15568 # correct SSSR count -205: ok 15569 # ring membership passed -205: ok 15570 # correct SSSR count -205: ok 15571 # ring membership passed -205: ok 15572 # correct SSSR count -205: ok 15573 # ring membership passed -205: ok 15574 # correct ring bond data -205: ok 15575 # correct ring bond data -205: ok 15576 # correct ring bond data -205: ok 15577 # correct ring bond data -205: ok 15578 # correct ring bond data -205: ok 15579 # correct ring bond data -205: ok 15580 # correct ring bond data -205: ok 15581 # correct ring bond data -205: ok 15582 # correct ring bond data -205: ok 15583 # correct ring bond data -205: ok 15584 # correct ring bond data -205: ok 15585 # correct ring bond data -205: ok 15586 # correct ring bond data -205: ok 15587 # correct ring bond data -205: ok 15588 # correct ring bond data -205: ok 15589 # correct ring bond data -205: ok 15590 # correct ring bond data -205: ok 15591 # correct ring bond data -205: ok 15592 # correct ring bond data -205: ok 15593 # correct ring bond data -205: ok 15594 # SSSR size matches reference -205: ok 15595 # correct SSSR count -205: ok 15596 # ring membership passed -205: ok 15597 # correct SSSR count -205: ok 15598 # ring membership passed -205: ok 15599 # correct SSSR count -205: ok 15600 # ring membership passed -205: ok 15601 # correct SSSR count -205: ok 15602 # ring membership passed -205: ok 15603 # correct SSSR count -205: ok 15604 # ring membership passed -205: ok 15605 # correct SSSR count -205: ok 15606 # ring membership passed -205: ok 15607 # correct SSSR count -205: ok 15608 # ring membership passed -205: ok 15609 # correct SSSR count -205: ok 15610 # ring membership passed -205: ok 15611 # correct SSSR count -205: ok 15612 # ring membership passed -205: ok 15613 # correct SSSR count -205: ok 15614 # ring membership passed -205: ok 15615 # correct SSSR count -205: ok 15616 # ring membership passed -205: ok 15617 # correct SSSR count -205: ok 15618 # ring membership passed -205: ok 15619 # correct SSSR count -205: ok 15620 # ring membership passed -205: ok 15621 # correct SSSR count -205: ok 15622 # ring membership passed -205: ok 15623 # correct SSSR count -205: ok 15624 # ring membership passed -205: ok 15625 # correct SSSR count -205: ok 15626 # ring membership passed -205: ok 15627 # correct SSSR count -205: ok 15628 # ring membership passed -205: ok 15629 # correct SSSR count -205: ok 15630 # ring membership passed -205: ok 15631 # correct SSSR count -205: ok 15632 # ring membership passed -205: ok 15633 # correct ring bond data -205: ok 15634 # correct ring bond data -205: ok 15635 # correct ring bond data -205: ok 15636 # correct ring bond data -205: ok 15637 # correct ring bond data -205: ok 15638 # correct ring bond data -205: ok 15639 # SSSR size matches reference -205: ok 15640 # correct SSSR count -205: ok 15641 # ring membership passed -205: ok 15642 # correct SSSR count -205: ok 15643 # ring membership passed -205: ok 15644 # correct SSSR count -205: ok 15645 # ring membership passed -205: ok 15646 # correct SSSR count -205: ok 15647 # ring membership passed -205: ok 15648 # correct SSSR count -205: ok 15649 # ring membership passed -205: ok 15650 # correct SSSR count -205: ok 15651 # ring membership passed -205: ok 15652 # correct SSSR count -205: ok 15653 # ring membership passed -205: ok 15654 # correct ring bond data -205: ok 15655 # correct ring bond data -205: ok 15656 # correct ring bond data -205: ok 15657 # correct ring bond data -205: ok 15658 # correct ring bond data -205: ok 15659 # correct ring bond data -205: ok 15660 # SSSR size matches reference -205: ok 15661 # correct SSSR count -205: ok 15662 # ring membership passed -205: ok 15663 # correct SSSR count -205: ok 15664 # ring membership passed -205: ok 15665 # correct SSSR count -205: ok 15666 # ring membership passed -205: ok 15667 # correct SSSR count -205: ok 15668 # ring membership passed -205: ok 15669 # correct SSSR count -205: ok 15670 # ring membership passed -205: ok 15671 # correct SSSR count -205: ok 15672 # ring membership passed -205: ok 15673 # correct SSSR count -205: ok 15674 # ring membership passed -205: ok 15675 # correct ring bond data -205: ok 15676 # correct ring bond data -205: ok 15677 # SSSR size matches reference -205: ok 15678 # correct SSSR count -205: ok 15679 # ring membership passed -205: ok 15680 # correct SSSR count -205: ok 15681 # ring membership passed -205: ok 15682 # correct SSSR count -205: ok 15683 # ring membership passed -205: 1..15683 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o36_607.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o37_653.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o39_780.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3e_696.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3h_907.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3j_334.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3l_678.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3m_785.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3p_655.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o42_843.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o44_852.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o46_903.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o47_822.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o48_853.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o49_493.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4b_876.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4f_790.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4g_i59.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4h_772.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4j_is2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4o_hps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4p_791.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4q_256.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4r_787.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5b_esi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5c_cr9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5e_132.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5m_336.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5r_fr9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6f_sin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6h_w37.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6i_0hz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6k_mn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6q_r17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6r_r19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o79_r23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7a_gdl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7g_npy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7p_ndh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o86_lpr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9u_adz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9v_sng.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oad_mqd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oar_azn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oax_anq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oay_fur.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ob2_kir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ocb_flg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od7_suw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od9_bnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oda_bdu.sdf +173: ok 445 # number of heavy atoms match +173: ok 446 # number of heavy atoms match +173: ok 447 # number of heavy atoms match +173: ok 448 # number of heavy atoms match +173: ok 449 # number of heavy atoms match +173: ok 450 # number of heavy atoms match +173: ok 451 # number of heavy atoms match +173: ok 452 # number of heavy atoms match +173: ok 453 # number of heavy atoms match +173: ok 454 # number of heavy atoms match +173: ok 455 # number of heavy atoms match +173: ok 456 # number of heavy atoms match +173: ok 457 # number of heavy atoms match +173: ok 458 # number of heavy atoms match +173: ok 459 # number of heavy atoms match +173: ok 460 # number of heavy atoms match +173: ok 461 # number of heavy atoms match +173: ok 462 # number of heavy atoms match +173: ok 463 # number of heavy atoms match +173: ok 464 # number of heavy atoms match +173: ok 465 # number of heavy atoms match +173: ok 466 # number of heavy atoms match +173: ok 467 # number of heavy atoms match +173: ok 468 # number of heavy atoms match +173: ok 469 # number of heavy atoms match +173: ok 470 # number of heavy atoms match +173: ok 471 # number of heavy atoms match +173: ok 472 # number of heavy atoms match +173: ok 473 # number of heavy atoms match +173: ok 474 # number of heavy atoms match +173: ok 475 # number of heavy atoms match +173: ok 476 # number of heavy atoms match +173: ok 477 # number of heavy atoms match +173: ok 478 # number of heavy atoms match +173: ok 479 # number of heavy atoms match +173: ok 480 # number of heavy atoms match +173: ok 481 # number of heavy atoms match +173: ok 482 # number of heavy atoms match +173: ok 483 # number of heavy atoms match +173: ok 484 # number of heavy atoms match +173: ok 485 # number of heavy atoms match +173: ok 486 # number of heavy atoms match +173: ok 487 # number of heavy atoms match +173: ok 488 # number of heavy atoms match +173: ok 489 # number of heavy atoms match +173: ok 490 # number of heavy atoms match +173: ok 491 # number of heavy atoms match +173: ok 492 # number of heavy atoms match +173: ok 493 # number of heavy atoms match +173: ok 494 # number of heavy atoms match +173: ok 495 # number of heavy atoms match +173: ok 496 # number of heavy atoms match +173: ok 497 # number of heavy atoms match +173: ok 498 # number of heavy atoms match +173: ok 499 # number of heavy atoms match +173: ok 500 # number of heavy atoms match +173: ok 501 # number of heavy atoms match +173: ok 502 # number of heavy atoms match +173: ok 503 # number of heavy atoms match +173: ok 504 # number of heavy atoms match +173: ok 505 # number of heavy atoms match +173: ok 506 # number of heavy atoms match +173: ok 507 # number of heavy atoms match +173: ok 508 # number of heavy atoms match +173: ok 509 # number of heavy atoms match +173: ok 510 # number of heavy atoms match +173: ok 511 # number of heavy atoms match +173: ok 512 # number of heavy atoms match +173: ok 513 # number of heavy atoms match +173: ok 514 # number of heavy atoms match +173: ok 515 # number of heavy atoms match +173: ok 516 # number of heavy atoms match +173: ok 517 # number of heavy atoms match +173: ok 518 # number of heavy atoms match +173: ok 519 # number of heavy atoms match +173: ok 520 # number of heavy atoms match +173: ok 521 # number of heavy atoms match +173: ok 522 # number of heavy atoms match +173: ok 523 # number of heavy atoms match +173: ok 524 # number of heavy atoms match +173: ok 525 # number of heavy atoms match +173: ok 526 # number of heavy atoms match +173: ok 527 # number of heavy atoms match +173: ok 528 # number of heavy atoms match +173: ok 529 # number of heavy atoms match +173: ok 530 # number of heavy atoms match +173: ok 531 # number of heavy atoms match +173: ok 532 # number of heavy atoms match +173: ok 533 # number of heavy atoms match +173: ok 534 # number of heavy atoms match +173: ok 535 # number of heavy atoms match +173: ok 536 # number of heavy atoms match +173: ok 537 # number of heavy atoms match +173: ok 538 # number of heavy atoms match +173: ok 539 # number of heavy atoms match +173: ok 540 # number of heavy atoms match +173: ok 541 # number of heavy atoms match +173: ok 542 # number of heavy atoms match +173: ok 543 # number of heavy atoms match +173: ok 544 # number of heavy atoms match +173: ok 545 # number of heavy atoms match +173: ok 546 # number of heavy atoms match +173: ok 547 # number of heavy atoms match +173: ok 548 # number of heavy atoms match +173: ok 549 # number of heavy atoms match +173: ok 550 # number of heavy atoms match +173: ok 551 # number of heavy atoms match +173: ok 552 # number of heavy atoms match +173: ok 553 # number of heavy atoms match +173: ok 554 # number of heavy atoms match +173: ok 555 # number of heavy atoms match +173: ok 556 # number of heavy atoms match +173: ok 557 # number of heavy atoms match +173: ok 558 # number of heavy atoms match +173: ok 559 # number of heavy atoms match +173: ok 560 # number of heavy atoms match +173: ok 561 # number of heavy atoms match +173: ok 562 # number of heavy atoms match +173: ok 563 # number of heavy atoms match +173: ok 564 # number of heavy atoms match +173: ok 565 # number of heavy atoms match +173: ok 566 # number of heavy atoms match +173: ok 567 # number of heavy atoms match +173: ok 568 # number of heavy atoms match +173: ok 569 # number of heavy atoms match +173: ok 570 # number of heavy atoms match +173: ok 571 # number of heavy atoms match +173: ok 572 # number of heavy atoms match +173: ok 573 # number of heavy atoms match +173: ok 574 # number of heavy atoms match +173: ok 575 # number of heavy atoms match +173: ok 576 # number of heavy atoms match +173: ok 577 # number of heavy atoms match +173: ok 578 # number of heavy atoms match +173: ok 579 # number of heavy atoms match +173: ok 580 # number of heavy atoms match +173: ok 581 # number of heavy atoms match +173: ok 582 # number of heavy atoms match +173: ok 583 # number of heavy atoms match +173: ok 584 # number of heavy atoms match +173: ok 585 # number of heavy atoms match +173: ok 586 # number of heavy atoms match +173: ok 587 # number of heavy atoms match +173: ok 588 # number of heavy atoms match +173: ok 589 # number of heavy atoms match +173: ok 590 # number of heavy atoms match +173: ok 591 # number of heavy atoms match +173: ok 592 # number of heavy atoms match +173: ok 593 # number of heavy atoms match +173: ok 594 # number of heavy atoms match +173: ok 595 # number of heavy atoms match +173: ok 596 # number of heavy atoms match +173: ok 597 # number of heavy atoms match +173: ok 598 # number of heavy atoms match +173: ok 599 # number of heavy atoms match +173: ok 600 # number of heavy atoms match +173: ok 601 # number of heavy atoms match +173: ok 602 # number of heavy atoms match +173: ok 603 # number of heavy atoms match +173: ok 604 # number of heavy atoms match +173: ok 605 # number of heavy atoms match +173: ok 606 # number of heavy atoms match +173: ok 607 # number of heavy atoms match +173: ok 608 # number of heavy atoms match +173: ok 609 # number of heavy atoms match +173: ok 610 # number of heavy atoms match +173: ok 611 # number of heavy atoms match +173: ok 612 # number of heavy atoms match +173: ok 613 # number of heavy atoms match +173: ok 614 # number of heavy atoms match +173: ok 615 # number of heavy atoms match +173: ok 616 # number of heavy atoms match +173: ok 617 # number of heavy atoms match +173: ok 618 # number of heavy atoms match +173: ok 619 # number of heavy atoms match +173: ok 620 # number of heavy atoms match +173: ok 621 # number of heavy atoms match +173: ok 622 # number of heavy atoms match +173: ok 623 # number of heavy atoms match +173: ok 624 # number of heavy atoms match +173: ok 625 # number of heavy atoms match +173: ok 626 # number of heavy atoms match +173: ok 627 # number of heavy atoms match +173: ok 628 # number of heavy atoms match +173: ok 629 # number of heavy atoms match +173: ok 630 # number of heavy atoms match +173: ok 631 # number of heavy atoms match +173: ok 632 # number of heavy atoms match +173: ok 633 # number of heavy atoms match +173: ok 634 # number of heavy atoms match +173: ok 635 # number of heavy atoms match +173: ok 636 # number of heavy atoms match +173: ok 637 # number of heavy atoms match +173: ok 638 # number of heavy atoms match +173: ok 639 # number of heavy atoms match +173: ok 640 # number of heavy atoms match +173: ok 641 # number of heavy atoms match +173: ok 642 # number of heavy atoms match +173: ok 643 # number of heavy atoms match +173: ok 644 # number of heavy atoms match +173: ok 645 # number of heavy atoms match +173: ok 646 # number of heavy atoms match +173: ok 647 # number of heavy atoms match +173: ok 648 # number of heavy atoms match +173: ok 649 # number of heavy atoms match +173: ok 650 # number of heavy atoms match +173: ok 651 # number of heavy atoms match +173: ok 652 # number of heavy atoms match +173: ok 653 # number of heavy atoms match +173: ok 654 # number of heavy atoms match +173: ok 655 # number of heavy atoms match +173: ok 656 # number of heavy atoms match +173: ok 657 # number of heavy atoms match +173: ok 658 # number of heavy atoms match +173: ok 659 # number of heavy atoms match +173: ok 660 # number of heavy atoms match +173: ok 661 # number of heavy atoms match +173: ok 662 # number of heavy atoms match +173: ok 663 # number of heavy atoms match +173: ok 664 # number of heavy atoms match +173: ok 665 # number of heavy atoms match +173: ok 666 # number of heavy atoms match +173: ok 667 # number of heavy atoms match +173: ok 668 # number of heavy atoms match +173: ok 669 # number of heavy atoms match +173: ok 670 # number of heavy atoms match +173: ok 671 # number of heavy atoms match +173: ok 672 # number of heavy atoms match +173: ok 673 # number of heavy atoms match +173: ok 674 # number of heavy atoms match +173: ok 675 # number of heavy atoms match +173: ok 676 # number of heavy atoms match +173: ok 677 # number of heavy atoms match +173: ok 678 # number of heavy atoms match +173: ok 679 # number of heavy atoms match +173: ok 680 # number of heavy atoms match +173: ok 681 # number of heavy atoms match +173: ok 682 # number of heavy atoms match +173: ok 683 # number of heavy atoms match +173: ok 684 # number of heavy atoms match +173: ok 685 # number of heavy atoms match +173: ok 686 # number of heavy atoms match +173: ok 687 # number of heavy atoms match +173: ok 688 # number of heavy atoms match +173: ok 689 # number of heavy atoms match +173: ok 690 # number of heavy atoms match +173: ok 691 # number of heavy atoms match +173: ok 692 # number of heavy atoms match +173: ok 693 # number of heavy atoms match +173: ok 694 # number of heavy atoms match +173: ok 695 # number of heavy atoms match +173: ok 696 # number of heavy atoms match +173: ok 697 # number of heavy atoms match +173: ok 698 # number of heavy atoms match +173: ok 699 # number of heavy atoms match +173: ok 700 # number of heavy atoms match +173: ok 701 # number of heavy atoms match +173: ok 702 # number of heavy atoms match +173: ok 703 # number of heavy atoms match +173: ok 704 # number of heavy atoms match +173: ok 705 # number of heavy atoms match +173: ok 706 # number of heavy atoms match +173: ok 707 # number of heavy atoms match +173: ok 708 # number of heavy atoms match +173: ok 709 # number of heavy atoms match +173: ok 710 # number of heavy atoms match +173: ok 711 # number of heavy atoms match +173: ok 712 # number of heavy atoms match +173: ok 713 # number of heavy atoms match +173: ok 714 # number of heavy atoms match +173: ok 715 # number of heavy atoms match +173: ok 716 # number of heavy atoms match +173: ok 717 # number of heavy atoms match +173: ok 718 # number of heavy atoms match +173: ok 719 # number of heavy atoms match +173: ok 720 # number of heavy atoms match +173: ok 721 # number of heavy atoms match +173: ok 722 # number of heavy atoms match +173: ok 723 # number of heavy atoms match +173: ok 724 # number of heavy atoms match +173: ok 725 # number of heavy atoms match +173: ok 726 # number of heavy atoms match +173: ok 727 # number of heavy atoms match +173: ok 728 # number of heavy atoms match +173: ok 729 # number of heavy atoms match +173: ok 730 # number of heavy atoms match +173: ok 731 # number of heavy atoms match +173: ok 732 # number of heavy atoms match +173: ok 733 # number of heavy atoms match +173: ok 734 # number of heavy atoms match +173: ok 735 # number of heavy atoms match +173: ok 736 # number of heavy atoms match +173: ok 737 # number of heavy atoms match +173: ok 738 # number of heavy atoms match +173: ok 739 # number of heavy atoms match +173: ok 740 # number of heavy atoms match +173: ok 741 # number of heavy atoms match +173: ok 742 # number of heavy atoms match +173: ok 743 # number of heavy atoms match +173: ok 744 # number of heavy atoms match +173: ok 745 # number of heavy atoms match +173: ok 746 # number of heavy atoms match +173: ok 747 # number of heavy atoms match +173: ok 748 # number of heavy atoms match +173: ok 749 # number of heavy atoms match +173: ok 750 # number of heavy atoms match +173: ok 751 # number of heavy atoms match +173: ok 752 # number of heavy atoms match +173: ok 753 # number of heavy atoms match +173: ok 754 # number of heavy atoms match +173: ok 755 # number of heavy atoms match +173: ok 756 # number of heavy atoms match +173: ok 757 # number of heavy atoms match +173: ok 758 # number of heavy atoms match +173: ok 759 # number of heavy atoms match +173: ok 760 # number of heavy atoms match +173: ok 761 # number of heavy atoms match +173: ok 762 # number of heavy atoms match +173: ok 763 # number of heavy atoms match +173: ok 764 # number of heavy atoms match +173: ok 765 # number of heavy atoms match +173: ok 766 # number of heavy atoms match +173: ok 767 # number of heavy atoms match +173: ok 768 # number of heavy atoms match +173: ok 769 # number of heavy atoms match +173: ok 770 # number of heavy atoms match +173: ok 771 # number of heavy atoms match +173: ok 772 # number of heavy atoms match +173: ok 773 # number of heavy atoms match +173: ok 774 # number of heavy atoms match +173: ok 775 # number of heavy atoms match +173: ok 776 # number of heavy atoms match +174: ok 1 # dipole +174: ok 2 # charge +174: ok 3 # charge +174: ok 4 # charge +174: ok 5 # charge +174: ok 6 # charge +174: ok 7 # charge +174: ok 8 # charge +174: ok 9 # charge +174: ok 10 # charge +174: ok 11 # charge +174: ok 12 # charge +174: ok 13 # charge +174: ok 14 # charge +174: ok 15 # charge +174: ok 16 # charge +174: ok 17 # charge +174: ok 18 # charge +174: ok 19 # charge +174: ok 20 # charge +174: ok 21 # charge +174: ok 22 # charge +174: ok 23 # charge +174: ok 24 # charge +174: ok 25 # charge +174: ok 26 # charge +174: ok 27 # charge +174: ok 28 # charge +174: ok 29 # charge +174: ok 30 # charge +174: ok 31 # charge +174: ok 32 # charge +174: ok 33 # charge +174: ok 34 # charge +174: ok 35 # charge +174: ok 36 # charge +174: ok 37 # charge +174: ok 38 # charge +174: ok 39 # charge +174: ok 40 # charge +174: ok 41 # dipole +174: ok 42 # charge +174: ok 43 # charge +174: ok 44 # charge +174: ok 45 # charge +174: ok 46 # charge +174: ok 47 # charge +174: ok 48 # charge +174: ok 49 # dipole +174: ok 50 # charge +174: ok 51 # charge +174: ok 52 # charge +174: ok 53 # charge +174: ok 54 # charge +174: ok 55 # charge +174: ok 56 # charge +174: ok 57 # charge +174: ok 58 # charge +174: ok 59 # dipole +174: ok 60 # charge +174: ok 61 # charge +174: ok 62 # charge +174: ok 63 # charge +174: ok 64 # charge +174: ok 65 # charge +174: ok 66 # charge +174: ok 67 # charge +174: ok 68 # dipole +174: ok 69 # charge +174: ok 70 # charge +174: ok 71 # charge +174: ok 72 # charge +174: ok 73 # charge +174: ok 74 # charge +174: ok 75 # charge +174: ok 76 # charge +174: ok 77 # charge +174: ok 78 # charge +174: ok 79 # charge +174: ok 80 # charge +174: ok 81 # charge +174: ok 82 # dipole +174: ok 83 # charge +174: ok 84 # charge +174: ok 85 # charge +174: ok 86 # charge +174: ok 87 # charge +174: ok 88 # charge +174: ok 89 # charge +174: ok 90 # charge +174: ok 91 # charge +174: ok 92 # charge +174: ok 93 # charge +174: ok 94 # charge +174: ok 95 # charge +174: ok 96 # dipole +174: ok 97 # charge +174: ok 98 # charge +174: ok 99 # charge +174: ok 100 # charge +174: ok 101 # charge +174: ok 102 # charge +174: ok 103 # charge +174: ok 104 # charge +174: ok 105 # charge +174: ok 106 # charge +174: ok 107 # charge +174: ok 108 # charge +174: ok 109 # charge +174: ok 110 # charge +174: ok 111 # charge +174: ok 112 # charge +174: ok 113 # charge +174: ok 114 # charge +174: ok 115 # charge +174: ok 116 # charge +174: ok 117 # charge +174: ok 118 # charge +174: ok 119 # charge +174: ok 120 # charge +174: ok 121 # charge +174: ok 122 # charge +174: ok 123 # charge +174: ok 124 # charge +174: ok 125 # charge +174: ok 126 # charge +174: ok 127 # charge +174: ok 128 # charge +174: ok 129 # charge +174: ok 130 # charge +174: ok 131 # charge +174: ok 132 # charge +174: ok 133 # charge +174: ok 134 # charge +174: ok 135 # charge +174: ok 136 # charge +174: ok 137 # charge +174: ok 138 # charge +174: ok 139 # charge +174: ok 140 # charge +174: ok 141 # charge +174: ok 142 # charge +174: ok 143 # charge +174: ok 144 # charge +174: ok 145 # charge +174: ok 146 # charge +174: ok 147 # charge +174: ok 148 # charge +174: ok 149 # charge +174: ok 150 # charge +174: ok 151 # charge +174: ok 152 # charge +174: ok 153 # charge +174: ok 154 # charge +174: ok 155 # charge +174: ok 156 # charge +174: ok 157 # charge +174: ok 158 # charge +174: ok 159 # charge +174: ok 160 # charge +174: ok 161 # charge +174: ok 162 # dipole +174: ok 163 # charge +174: ok 164 # charge +174: ok 165 # charge +174: ok 166 # charge +174: ok 167 # charge +174: ok 168 # charge +174: ok 169 # charge +174: ok 170 # charge +174: ok 171 # charge +174: ok 172 # charge +174: ok 173 # charge +174: ok 174 # charge +174: ok 175 # charge +174: ok 176 # charge +174: ok 177 # charge +174: ok 178 # charge +174: ok 179 # charge +174: ok 180 # charge +174: ok 181 # charge +174: ok 182 # charge +174: ok 183 # charge +174: ok 184 # charge +174: ok 185 # charge +174: ok 186 # charge +174: ok 187 # dipole +174: ok 188 # charge +174: ok 189 # charge +174: ok 190 # charge +174: ok 191 # charge +174: ok 192 # charge +174: ok 193 # charge +174: ok 194 # charge +174: ok 195 # charge +174: ok 196 # charge +174: ok 197 # charge +174: ok 198 # charge +174: ok 199 # charge +174: ok 200 # charge +174: ok 201 # charge +174: ok 202 # charge +174: ok 203 # charge +174: ok 204 # charge +174: ok 205 # charge +174: ok 206 # charge +174: ok 207 # charge +174: ok 208 # charge +174: ok 209 # charge +174: ok 210 # charge +174: ok 211 # charge +174: ok 212 # charge +174: ok 213 # charge +174: ok 214 # charge +174: ok 215 # charge +174: ok 216 # charge +174: ok 217 # charge +174: ok 218 # charge +174: ok 219 # charge +174: ok 220 # charge +174: ok 221 # charge +174: ok 222 # charge +174: ok 223 # charge +174: ok 224 # charge +174: ok 225 # charge +174: ok 226 # charge +174: ok 227 # charge +174: ok 228 # charge +174: ok 229 # charge +174: ok 230 # charge +174: ok 231 # charge +174: ok 232 # charge +174: ok 233 # charge +174: ok 234 # charge +174: ok 235 # charge +174: ok 236 # charge +174: ok 237 # charge +174: ok 238 # charge +174: ok 239 # charge +174: ok 240 # charge +174: ok 241 # charge +174: ok 242 # charge +174: ok 243 # charge +174: ok 244 # charge +174: ok 245 # charge +174: ok 246 # charge +174: ok 247 # charge +174: ok 248 # dipole +174: ok 249 # charge +174: ok 250 # charge +174: ok 251 # charge +174: ok 252 # charge +174: ok 253 # charge +174: ok 254 # charge +174: ok 255 # charge +174: ok 256 # charge +174: ok 257 # charge +174: ok 258 # charge +174: ok 259 # charge +174: ok 260 # charge +174: ok 261 # charge +174: ok 262 # charge +169/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.31 sec +177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) +177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) +177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) +177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) +177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) +177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) +177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) +177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) +177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) +177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) +177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) +177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) +177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) +177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) +177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) +177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) +177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) +177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) +177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) +177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) +177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) +177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) +177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) +177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) +177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) +177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) +177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) +177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) +177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) +177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) +177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) +177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) +177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) +177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) +177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) +177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) +177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) +177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) +177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) +177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) +177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) +177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) +177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) +177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) +177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) +177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) +177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) +177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) +177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) +177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) +177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) +177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) +177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) +177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) +177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) +177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) +177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) +177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) +177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) +177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) +177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) +177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) +177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) +177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) +177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) +177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) +177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) +177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) +177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) +177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) +177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) +177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) +177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) +177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) +177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) +177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) +177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) +177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) +177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) +177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) +177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) +177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) +177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) +177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) +177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) +177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) +177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) +177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) +177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) +177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) +177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) +177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) +177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) +177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) +177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) +177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) +177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) +177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) +177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) +177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) +177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) +177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) +177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) +177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) +177: ok 2 # gradients +177: ok 3 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45) +177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10) +177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03) +177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00) +177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00) +177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05) +177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03) +177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16) +177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14) +177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02) +177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01) +177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00) +177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00) +177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01) +177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00) +177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01) +177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00) +177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00) +177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04) +177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00) +177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01) +177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00) +177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00) +177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06) +177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01) +177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37) +177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00) +177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00) +177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02) +177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01) +177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00) +177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00) +177: ok 4 # gradients +177: ok 5 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12) +177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45) +177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05) +177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00) +177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00) +177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10) +177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37) +177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02) +177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04) +177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04) +177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02) +177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00) +177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00) +177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05) +177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04) +177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04) +177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00) +177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00) +177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08) +177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46) +177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00) +177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00) +177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00) +177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04) +177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00) +177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03) +177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00) +177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00) +177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04) +177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00) +177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04) +177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00) +177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00) +177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33) +177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39) +177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04) +177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00) +177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00) +177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15) +177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18) +177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07) +177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00) +177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00) +177: ok 6 # gradients +177: ok 7 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10) +177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15) +177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12) +177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00) +177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00) +177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01) +177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02) +177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03) +177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04) +177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04) +177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04) +177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00) +177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00) +177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07) +177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18) +177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14) +177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00) +177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00) +177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16) +177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73) +177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00) +177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00) +177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00) +177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55) +177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06) +177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02) +177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00) +177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00) +177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03) +177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03) +177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01) +177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00) +177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00) +177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17) +177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26) +177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00) +177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00) +177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00) +177: ok 8 # gradients +177: ok 9 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01) +177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01) +177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03) +177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26) +177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02) +177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09) +177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00) +177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00) +177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26) +177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19) +177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09) +177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00) +177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00) +177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28) +177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08) +177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07) +177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00) +177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00) +177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05) +177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00) +177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01) +177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00) +177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00) +177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01) +177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01) +177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05) +177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00) +177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00) +177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01) +177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01) +177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05) +177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00) +177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00) +177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15) +177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00) +177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01) +177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00) +177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00) +177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01) +177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01) +177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05) +177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00) +177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00) +177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01) +177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01) +177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05) +177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00) +177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00) +177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08) +177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00) +177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11) +177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00) +177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00) +177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01) +177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01) +177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05) +177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00) +177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00) +177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07) +177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00) +177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09) +177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00) +177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00) +177: ok 10 # gradients +177: ok 11 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00) +177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00) +177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00) +177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05) +177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02) +177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01) +177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00) +177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00) +177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05) +177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16) +177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01) +177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00) +177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00) +177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00) +177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00) +177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06) +177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00) +177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00) +177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02) +177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00) +177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) +178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) +178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) +178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) +178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) +178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) +178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) +178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 12 # gradients +178: ok 13 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) +178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) +178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) +178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) +178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) +178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) +178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) +178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) +178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) +178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) +178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) +178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) +178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) +178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) +178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) +178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) +178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) +178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) +178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) +178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) +178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) +178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) +178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) +178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) +178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) +178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) +178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) +178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) +178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) +178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) +178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) +178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) +178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) +178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) +178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) +178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) +178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) +178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) +178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) +178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) +178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) +178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) +178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) +178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) +178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) +178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) +178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) +178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) +178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) +178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) +178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) +178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) +178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) +178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) +178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) +178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) +178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) +178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) +178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) +178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) +178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) +178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) +178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) +178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) +178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) +178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) +178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) +178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) +178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) +178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) +178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) +178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) +178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) +178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) +178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) +178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) +178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) +178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) +178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) +178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) +178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) +178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) +178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) +178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) +178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) +178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) +178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) +178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) +178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) +178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) +178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) +178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) +178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) +178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) +178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) +178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) +178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) +178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) +178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) +178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) +178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) +178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) +178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) +178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) +178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) +178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) +178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) +178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) +178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) +178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) +178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) +178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) +178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) +178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) +178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) +178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) +178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) +178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) +178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) +178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) +178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) +178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) +178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) +178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) +178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) +178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) +178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) +178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) +178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) +178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) +178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) +178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) +178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) +178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) +178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) +178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) +178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) +178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) +178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) +178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) +178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) +178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) +178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) +178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) +178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) +178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) +178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) +178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) +178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) +178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) +178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) +178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) +178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) +178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) +178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) +178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) +178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) +178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) +178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) +178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) +178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) +178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) +178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) +178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) +178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) +178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) +178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) +178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) +178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) +178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) +178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) +178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) +178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) +178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) +178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) +178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) +178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) +178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) +178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) +178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) +178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) +178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) +178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) +178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) +178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) +178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) +178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) +178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) +178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) +178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) +178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) +178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) +178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) +178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) +178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) +178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) +178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) +178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) +178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) +178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) +178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) +178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) +178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) +178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) +178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) +178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) +178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) +178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) +178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) +178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) +178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) +178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) +178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) +178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) +178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) +178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) +178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) +178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) +178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) +178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) +178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) +178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) +178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) +178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) +178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) +178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) +178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) +178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) +178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) +178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) +178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) +178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) +178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) +178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) +178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) +178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) +178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) +178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) +178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) +178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) +178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) +178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) +178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) +178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) +178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) +178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) +178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) +178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) +178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) +178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) +178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) +178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) +178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) +178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) +178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) +178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) +178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48) +185: bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02) +185: angle (-15.456, -7.499, -1.323) (-15.444, -7.487, -1.321) ( 0.08, 0.16, 0.14) +185: torsion ( 4.465, -13.505, 34.153) ( 4.466, -13.502, 34.172) ( 0.00, 0.02, 0.06) +185: oop ( 0.262, -1.152, 3.243) ( 0.219, -0.958, 2.700) ( 1.13, 16.82, 16.74) +185: vdw ( 19.269, -64.822, -22.834) ( 19.270, -64.821, -22.833) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-12.291, -27.965, -12.989) (-12.245, -27.951, -12.903) ( 0.37, 0.05, 0.66) +185: bond ( 44.261, 36.517, 8.020) ( 44.289, 36.540, 8.023) ( 0.06, 0.06, 0.04) +185: angle (-13.442, -1.258, 0.913) (-13.431, -1.246, 0.915) ( 0.08, 0.94, 0.13) +185: torsion ( -0.065, 2.436, -2.077) ( -0.065, 2.438, -2.058) ( 0.00, 0.09, 0.91) +185: oop ( -0.038, 0.156, -0.397) ( -0.032, 0.132, -0.334) ( 0.02, 0.39, 2.46) +185: vdw (-43.007, -65.816, -19.449) (-43.007, -65.815, -19.449) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-25.860, -1.136, 338.779) (-25.614, 0.247, 337.431) ( 0.95, 121.78, 0.40) +185: bond ( 65.767, 140.323, 186.598) ( 65.806, 140.339, 186.620) ( 0.06, 0.01, 0.01) +185: angle (-41.279, 19.132, 42.502) (-41.263, 19.142, 42.512) ( 0.04, 0.05, 0.02) +185: torsion (-46.293, -174.861, 111.475) (-46.292, -174.854, 111.480) ( 0.00, 0.00, 0.00) +185: oop ( -1.261, -6.768, 7.409) ( -1.070, -5.418, 6.024) (15.15, 19.95, 18.69) +185: vdw ( -2.796, 21.037, -9.205) ( -2.795, 21.038, -9.205) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( 2.007, -141.218, -337.027) ( 1.906, -139.418, -337.650) ( 5.02, 1.27, 0.18) +185: bond (-148.647, -41.584, -55.210) (-148.617, -41.572, -55.173) ( 0.02, 0.03, 0.07) +185: angle (150.718, -65.909, -63.785) (150.744, -65.902, -63.775) ( 0.02, 0.01, 0.02) +185: torsion (-23.473, 13.213, -231.721) (-23.472, 13.218, -231.720) ( 0.00, 0.04, 0.00) +185: oop ( 1.005, -10.683, 4.518) ( 0.847, -8.909, 3.846) (15.73, 16.60, 14.87) +185: vdw ( 22.404, -36.254, 9.172) ( 22.405, -36.253, 9.172) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-40.105, 25.157, -120.469) (-40.036, 24.105, -119.861) ( 0.17, 4.18, 0.50) +185: bond ( 30.421, -42.975, -81.162) ( 30.425, -42.968, -81.138) ( 0.01, 0.02, 0.03) +185: angle (-97.973, -21.203, -25.506) (-97.964, -21.203, -25.506) ( 0.01, 0.00, 0.00) +185: torsion ( -6.259, 116.531, -64.058) ( -6.259, 116.532, -64.058) ( 0.00, 0.00, 0.00) +185: oop ( -0.265, 5.425, -2.973) ( -0.209, 4.364, -2.389) ( 1.47, 19.56, 19.62) +185: vdw ( 33.971, -32.620, 53.230) ( 33.972, -32.619, 53.231) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 91.167, 5.416, 71.329) ( 91.166, 4.769, 71.373) ( 0.00, 11.95, 0.06) +185: bond (226.913, -56.230, -30.230) (226.943, -56.204, -30.227) ( 0.01, 0.05, 0.01) +185: angle (-194.316, 65.945, -70.440) (-194.300, 65.958, -70.436) ( 0.01, 0.02, 0.01) +185: torsion ( 32.606, -18.848, 156.550) ( 32.607, -18.846, 156.563) ( 0.00, 0.01, 0.01) +185: oop ( 0.229, 4.708, -0.230) ( 0.181, 4.020, -0.205) ( 1.09, 14.62, 0.56) +185: vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97) +185: bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10) +185: angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00) +185: torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02) +185: oop ( -0.069, -0.913, -3.501) ( -0.065, -0.731, -2.856) ( 0.03, 16.60, 18.45) +185: vdw ( -0.146, -12.555, -5.360) ( -0.146, -12.555, -5.360) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-93.468, -119.866, 38.940) (-93.411, -119.855, 38.827) ( 0.06, 0.01, 0.29) +185: bond (-186.226, -17.199, -4.867) (-186.184, -17.162, -4.865) ( 0.02, 0.21, 0.05) +185: angle (100.853, -104.886, -7.299) (100.869, -104.868, -7.296) ( 0.02, 0.02, 0.04) +185: torsion ( -3.809, 9.448, 48.069) ( -3.809, 9.448, 48.091) ( 0.00, 0.01, 0.04) +185: oop ( -0.012, 0.289, 1.060) ( -0.013, 0.245, 0.920) ( 0.00, 1.28, 13.28) +185: vdw ( -4.274, -7.518, 1.976) ( -4.274, -7.518, 1.977) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 3.335, 288.444, -76.170) ( 3.362, 288.525, -75.893) ( 0.82, 0.03, 0.36) +185: bond ( 4.828, 149.615, -23.114) ( 4.856, 149.648, -23.113) ( 0.59, 0.02, 0.01) +185: angle ( 58.584, 79.414, -45.322) ( 58.600, 79.429, -45.321) ( 0.03, 0.02, 0.00) +185: torsion ( -0.800, 11.926, -13.399) ( -0.800, 11.927, -13.378) ( 0.02, 0.01, 0.16) +185: oop ( 0.110, -0.159, -1.678) ( 0.091, -0.129, -1.424) ( 0.21, 0.48, 15.12) +185: vdw (-59.388, 47.647, 7.343) (-59.386, 47.650, 7.343) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 97.961, 147.551, 113.911) ( 98.001, 147.592, 113.202) ( 0.04, 0.03, 0.62) +185: bond (-154.829, 111.469, -0.872) (-154.804, 111.501, -0.871) ( 0.02, 0.03, 0.09) +185: angle (248.150, 36.634, 82.756) (248.166, 36.648, 82.756) ( 0.01, 0.04, 0.00) +185: torsion ( -1.838, -9.032, 27.518) ( -1.838, -9.032, 27.541) ( 0.02, 0.00, 0.08) +185: oop ( -0.039, 0.000, 3.201) ( -0.040, -0.006, 2.469) ( 0.00, 0.00, 22.88) +185: vdw ( 6.518, 8.480, 1.307) ( 6.518, 8.480, 1.307) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 (-105.638, -92.389, 26.667) (-105.524, -92.343, 27.540) ( 0.11, 0.05, 3.28) +185: bond ( 53.724, -43.269, -13.811) ( 53.752, -43.241, -13.809) ( 0.05, 0.06, 0.01) +185: angle (-150.033, -101.179, -4.308) (-150.019, -101.165, -4.309) ( 0.01, 0.01, 0.01) +185: torsion (-12.547, -1.115, 45.037) (-12.546, -1.115, 45.061) ( 0.00, 0.01, 0.05) +185: oop ( -0.413, 0.024, -4.236) ( -0.342, 0.027, -3.386) ( 2.93, 0.01, 20.05) +185: vdw ( 3.631, 53.150, 3.984) ( 3.631, 53.151, 3.984) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-73.437, 0.837, 32.603) (-73.425, 0.887, 32.365) ( 0.02, 4.21, 0.73) +185: bond ( 50.547, -70.937, -15.049) ( 50.574, -70.910, -15.048) ( 0.05, 0.04, 0.01) +185: angle (-70.177, 42.637, 8.768) (-70.165, 42.649, 8.768) ( 0.02, 0.03, 0.00) +185: torsion ( 3.371, -2.144, 22.650) ( 3.371, -2.143, 22.671) ( 0.02, 0.02, 0.09) +185: oop ( 0.179, -0.069, 1.564) ( 0.150, -0.060, 1.303) ( 0.52, 0.07, 16.70) +185: vdw (-57.357, 31.349, 14.670) (-57.356, 31.350, 14.670) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-38.012, 1.098, 26.556) (-37.969, 1.136, 26.591) ( 0.11, 3.43, 0.13) +185: bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04) +185: angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00) +185: torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09) +185: oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11) +185: vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 ( -6.612, -14.388, 4.623) ( -6.583, -14.337, 4.539) ( 0.44, 0.35, 1.82) +185: bond (-23.301, 24.678, 5.043) (-23.273, 24.703, 5.044) ( 0.12, 0.10, 0.02) +185: angle ( 23.724, 18.525, -0.135) ( 23.734, 18.539, -0.135) ( 0.04, 0.08, 0.00) +185: torsion ( 0.087, -0.016, 3.427) ( 0.087, -0.016, 3.448) ( 0.00, 0.00, 0.62) +185: oop ( 0.058, -0.061, 0.636) ( 0.049, -0.051, 0.530) ( 0.06, 0.06, 6.75) +185: vdw ( -7.180, -57.513, -4.349) ( -7.180, -57.512, -4.349) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 11.714, 20.273, 5.442) ( 11.764, 20.303, 5.582) ( 0.43, 0.14, 2.59) +185: bond ( 3.716, 51.056, 3.270) ( 3.743, 51.083, 3.271) ( 0.71, 0.05, 0.02) +185: angle (-53.611, 15.132, 7.002) (-53.599, 15.144, 7.002) ( 0.02, 0.08, 0.00) +185: torsion ( 1.337, -0.581, 6.526) ( 1.337, -0.581, 6.547) ( 0.01, 0.01, 0.32) +185: oop ( -0.057, 0.060, -0.698) ( -0.047, 0.050, -0.579) ( 0.06, 0.06, 8.29) +185: vdw ( 60.329, -45.394, -10.659) ( 60.330, -45.393, -10.659) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 85.817, 0.348, 2.069) ( 85.847, 0.385, 2.035) ( 0.04, 1.29, 1.64) +185: bond (-102.276, 22.499, 12.095) (-102.251, 22.527, 12.096) ( 0.02, 0.13, 0.01) +185: angle (114.983, 0.338, -13.795) (114.997, 0.349, -13.795) ( 0.01, 0.36, 0.00) +185: torsion ( 3.315, 2.200, 13.926) ( 3.315, 2.200, 13.947) ( 0.01, 0.01, 0.15) +185: oop ( 0.081, 0.015, 0.475) ( 0.070, 0.011, 0.419) ( 0.09, 0.01, 2.68) +185: vdw ( 69.714, -24.704, -10.632) ( 69.716, -24.702, -10.632) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-66.238, 22.367, 95.317) (-66.197, 22.317, 95.067) ( 0.06, 0.22, 0.26) +185: bond ( 55.099, -110.431, 101.265) ( 55.118, -110.408, 101.284) ( 0.03, 0.02, 0.02) +185: angle (-100.710, 88.879, -129.473) (-100.696, 88.891, -129.464) ( 0.01, 0.01, 0.01) +185: torsion (-18.856, 33.146, 127.144) (-18.854, 33.148, 127.149) ( 0.01, 0.01, 0.00) +185: oop ( -0.022, 0.319, 1.038) ( -0.016, 0.233, 0.756) ( 0.01, 2.77, 27.17) +185: vdw ( -1.750, 10.454, -4.658) ( -1.749, 10.454, -4.658) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 10.945, -26.557, 21.043) ( 10.974, -26.528, 21.072) ( 0.26, 0.11, 0.14) +185: bond ( 78.061, -32.255, -59.087) ( 78.080, -32.237, -59.068) ( 0.02, 0.05, 0.03) +185: angle (-71.166, -17.158, 58.672) (-71.158, -17.148, 58.681) ( 0.01, 0.05, 0.02) +185: torsion ( 16.636, 5.460, 15.588) ( 16.636, 5.461, 15.588) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-12.585, 17.395, 5.870) (-12.584, 17.396, 5.870) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 33.427, -21.864, 6.423) ( 33.457, -21.835, 6.452) ( 0.09, 0.13, 0.45) +185: bond (-69.515, -53.766, 16.940) (-69.496, -53.748, 16.959) ( 0.03, 0.03, 0.11) +185: angle (104.511, 2.138, -2.504) (104.521, 2.147, -2.495) ( 0.01, 0.41, 0.34) +185: torsion ( 7.290, -4.506, 14.180) ( 7.291, -4.505, 14.182) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) +185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) +185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) +185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) +185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) +185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) +185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) +185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) +185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) +185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) +185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) +185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) +185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) +185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) +185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) +185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) +185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) +185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) +185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) +185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) +185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) +185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) +185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) +185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) +185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) +185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) +185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) +185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) +185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) +185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) +185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) +185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) +185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) +185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) +185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) +185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) +185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) +185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) +185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) +185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) +185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) +185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01) +185: angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08) +185: torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23) +185: bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01) +185: angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03) +185: torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07) +185: oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16) +185: vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) +185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) +185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) +185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) +185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) +185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) +185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) +185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) +185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) +185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) +185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) +185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) +185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) +185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) +185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) +185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) +185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) +185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) +185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) +185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) +185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) +185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) +185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) +185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) +185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) +185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) +185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) +185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) +185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) +185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) +185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) +185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) +185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) +185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) +185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) +185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) +185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) +185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) +185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) +185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) +185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) +185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) +185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) +185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) +185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) +185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) +185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) +185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) +185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) +185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) +185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) +185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) +185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) +185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) +185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) +185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) +185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) +185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) +185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) +185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) +185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) +185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) +185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) +185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) +185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) +185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) +185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) +185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) +185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) +185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) +185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) +185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) +185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) +185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) +185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) +185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) +185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) +185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) +185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) +185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) +185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) +185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) +185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) +185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) +185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) +185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) +185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) +185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) +185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) +185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) +185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) +185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) +185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) +185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) +185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) +185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) +185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) +185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) +185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) +185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) +185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) +185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) +185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) +185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) +185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) +185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) +185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) +185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) +185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) +185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) +185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) +185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) +185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 14 # gradients +185: ok 15 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) +185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) +185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) +185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) +185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) +185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) +185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) +185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) +185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) +185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) +185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) +185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) +185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) +185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) +185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) +185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) +185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) +185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) +185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) +185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) +185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) +185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) +185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) +185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) +185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) +185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) +185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) +185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) +185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) +185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) +185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) +185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) +185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) +185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) +185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) +185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) +185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) +185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) +185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) +185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) +185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) +185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) +185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) +185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) +185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) +185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) +185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) +185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) +185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) +185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) +185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) +185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) +185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) +185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) +185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) +185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) +185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) +185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) +185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) +185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) +185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) +185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) +185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) +185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) +185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) +185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) +185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) +185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) +185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) +185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) +185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) +185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) +185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) +185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) +185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) +185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) +185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) +185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) +185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) +185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) +185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) +185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) +185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) +185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) +185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) +185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) +185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) +185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) +185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) +185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) +185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) +185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) +185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) +185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) +185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) +185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) +185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) +185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) +185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) +185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) +185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) +185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) +185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) +185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) +185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) +185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) +185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) +185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) +185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 16 # gradients +185: ok 17 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) +185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) +185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) +185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) +185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) +185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) +185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) +185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) +185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) +185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) +185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) +185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) +185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) +185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) +185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) +185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) +185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) +185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) +185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) +185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) +185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) +185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) +185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) +185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) +185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) +185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) +185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) +185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) +185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) +185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) +185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) +170/229 Test #186: test_formalcharge_1 .............. Passed 0.26 sec +171/229 Test #188: test_formula_1 ................... Passed 0.25 sec +190: # Testing invalid SMARTS parsing... +190: ok 1 +190: ok 2 +190: ok 3 +190: ok 4 +190: ok 5 +190: ok 6 +190: ok 7 +190: ok 8 +190: ok 9 +190: ok 10 +190: ok 11 +190: ok 12 +190: ok 13 +190: ok 14 +190: ok 15 +190: ok 16 +190: ok 17 +190: ok 18 +190: ok 19 +190: ok 20 # random data #1 +190: # read 104188 +190: ok 21 # random data #2 +190: # read 77768 +190: ok 22 # random data #3 +190: # read 100058 +190: 1..22 +172/229 Test #190: test_invalidsmarts_1 ............. Passed 0.24 sec +187: # Unit tests for OBFormat +187: 1..4 +187: ok 1 +187: ok 2 +187: ok 3 +187: ok 4 +173/229 Test #187: test_format_1 .................... Passed 0.26 sec +191: Usage: invalid-smiles +191: Tests Open Babel SMILES parsing - rejecting invalid patterns. +192: +192: # Testing iterators... +192: ok 1 +192: ok 2 +192: ok 3 +192: ok 4 +192: ok 5 +192: ok 6 +192: ok 7 +192: ok 8 +192: ok 9 +192: ok 10 +192: ok 11 +192: ok 12 +192: ok 13 +192: ok 14 +192: ok 15 +192: ok 16 +192: ok 17 +192: ok 18 +192: ok 19 +192: ok 20 +192: ok 21 +192: ok 22 +192: ok 23 +192: ok 24 +192: ok 25 +192: ok 26 +192: ok 27 +192: ok 28 +192: ok 29 +192: ok 30 +192: ok 31 +192: ok 32 +192: ok 33 +192: ok 34 +192: ok 35 +192: ok 36 +192: ok 37 +192: ok 38 +192: ok 39 +192: ok 40 +192: ok 41 +192: ok 42 +192: ok 43 +192: ok 44 +192: ok 45 +192: ok 46 +192: ok 47 +192: ok 48 +192: ok 49 +192: ok 50 +192: ok 51 +192: ok 52 +192: ok 53 +192: ok 54 +192: ok 55 +192: ok 56 +192: ok 57 +192: ok 58 +192: ok 59 +192: ok 60 +192: ok 61 +192: ok 62 +192: ok 63 +192: ok 64 +192: ok 65 +192: ok 66 +192: ok 67 +192: ok 68 +192: ok 69 +192: ok 70 +192: ok 71 +192: ok 72 +192: ok 73 +192: ok 74 +192: ok 75 +192: ok 76 +192: ok 77 +192: ok 78 +192: ok 79 +192: ok 80 +192: ok 81 +192: ok 82 +192: ok 83 +192: ok 84 +192: ok 85 +192: ok 86 +192: ok 87 +192: ok 88 +192: ok 89 +192: ok 90 +192: ok 91 +192: ok 92 +192: ok 93 +192: ok 94 +192: ok 95 +192: ok 96 +192: ok 97 +192: ok 98 +192: ok 99 +192: ok 100 +192: ok 101 +192: ok 102 +192: ok 103 +192: ok 104 +192: ok 105 +192: ok 106 +192: ok 107 +192: ok 108 +192: ok 109 +192: ok 110 +192: ok 111 +192: ok 112 +192: ok 113 +192: ok 114 +192: ok 115 +192: ok 116 +192: ok 117 +192: ok 118 +192: ok 119 +192: ok 120 +192: ok 121 +192: ok 122 +192: ok 123 +192: ok 124 +192: ok 125 +192: ok 126 +192: ok 127 +192: ok 128 +192: ok 129 +192: ok 130 +192: ok 131 +192: ok 132 +192: ok 133 +192: ok 134 +192: ok 135 +192: ok 136 +192: ok 137 +192: ok 138 +192: ok 139 +192: ok 140 +192: ok 141 +192: ok 142 +192: ok 143 +192: ok 144 +192: ok 145 +192: ok 146 +192: ok 147 +192: ok 148 +192: ok 149 +192: ok 150 +192: ok 151 +192: ok 152 +192: ok 153 +192: ok 154 +192: ok 155 +192: ok 156 +192: ok 157 +192: ok 158 +192: ok 159 +192: ok 160 +192: ok 161 +192: ok 162 +192: ok 163 +192: ok 164 +192: ok 165 +192: ok 166 +192: ok 167 +192: ok 168 +192: ok 169 +192: ok 170 +192: ok 171 +192: ok 172 +192: ok 173 +192: ok 174 +192: ok 175 +192: ok 176 +192: ok 177 +192: ok 178 +192: ok 179 +192: ok 180 +192: ok 181 +192: ok 182 +192: ok 183 +192: ok 184 +192: ok 185 +192: ok 186 +192: ok 187 +192: ok 188 +192: ok 189 +192: ok 190 +192: ok 191 +192: ok 192 +192: ok 193 +192: ok 194 +192: ok 195 +192: ok 196 +192: ok 197 +192: ok 198 +192: ok 199 +192: ok 200 +192: ok 201 +192: ok 202 +192: ok 203 +192: ok 204 +192: ok 205 +192: ok 206 +192: ok 207 +192: ok 208 +192: ok 209 +192: ok 210 +192: ok 211 +192: ok 212 +192: ok 213 +192: ok 214 +192: ok 215 +192: ok 216 +192: ok 217 +192: ok 218 +192: ok 219 +192: ok 220 +192: ok 221 +192: ok 222 +192: ok 223 +192: ok 224 +192: ok 225 +192: ok 226 +192: ok 227 +192: ok 228 +192: ok 229 +192: ok 230 +192: ok 231 +192: ok 232 +192: ok 233 +192: ok 234 +192: ok 235 +192: ok 236 +192: ok 237 +192: ok 238 +192: ok 239 +192: ok 240 +192: ok 241 +192: ok 242 +192: ok 243 +192: ok 244 +192: ok 245 +192: ok 246 +192: ok 247 +192: ok 248 +192: ok 249 +192: ok 250 +192: ok 251 +192: ok 252 +192: ok 253 +192: ok 254 +192: ok 255 +192: ok 256 +192: ok 257 +192: ok 258 +192: ok 259 +192: ok 260 +192: ok 261 +192: ok 262 +192: ok 263 +192: ok 264 +192: ok 265 +192: ok 266 +192: ok 267 +192: ok 268 +192: ok 269 +192: ok 270 +192: ok 271 +192: ok 272 +192: ok 273 +192: ok 274 +192: ok 275 +192: ok 276 +192: ok 277 +192: ok 278 +192: ok 279 +192: ok 280 +192: ok 281 +192: ok 282 +192: ok 283 +192: ok 284 +192: ok 285 +192: ok 286 +192: ok 287 +192: ok 288 +192: ok 289 +192: ok 290 +192: ok 291 +192: ok 292 +192: ok 293 +192: ok 294 +192: ok 295 +192: ok 296 +192: ok 297 +192: ok 298 +192: ok 299 +192: ok 300 +192: ok 301 +192: ok 302 +192: ok 303 +192: ok 304 +192: ok 305 +192: ok 306 +192: ok 307 +192: ok 308 +192: ok 309 +192: ok 310 +192: ok 311 +192: ok 312 +192: ok 313 +192: ok 314 +192: ok 315 +192: ok 316 +192: ok 317 +192: ok 318 +192: ok 319 +192: ok 320 +192: ok 321 +192: ok 322 +192: ok 323 +192: ok 324 +192: ok 325 +192: ok 326 +192: ok 327 +192: ok 328 +192: ok 329 +192: ok 330 +192: ok 331 +192: ok 332 +192: ok 333 +192: ok 334 +192: ok 335 +192: ok 336 +192: ok 337 +192: ok 338 +192: ok 339 +192: ok 340 +192: ok 341 +192: ok 342 +192: ok 343 +192: ok 344 +192: ok 345 +192: ok 346 +192: ok 347 +192: ok 348 +192: ok 349 +192: ok 350 +192: ok 351 +192: ok 352 +192: ok 353 +192: ok 354 +192: ok 355 +192: ok 356 +192: ok 357 +192: ok 358 +192: ok 359 +192: ok 360 +192: ok 361 +192: ok 362 +192: ok 363 +192: ok 364 +192: ok 365 +192: ok 366 +192: ok 367 +192: ok 368 +192: ok 369 +192: ok 370 +192: ok 371 +192: ok 372 +192: ok 373 +192: ok 374 +192: ok 375 +192: ok 376 +192: ok 377 +192: ok 378 +192: ok 379 +192: ok 380 +192: ok 381 +192: ok 382 +192: ok 383 +192: ok 384 +192: ok 385 +192: ok 386 +192: ok 387 +192: ok 388 +192: ok 389 +192: ok 390 +192: ok 391 +192: ok 392 +192: ok 393 +192: ok 394 +192: ok 395 +192: ok 396 +192: ok 397 +192: ok 398 +192: ok 399 +192: ok 400 +192: ok 401 +192: ok 402 +192: ok 403 +192: ok 404 +192: ok 405 +192: ok 406 +192: ok 407 +192: ok 408 +192: ok 409 +192: ok 410 +192: ok 411 +192: ok 412 +192: ok 413 +192: ok 414 +192: ok 415 +192: ok 416 +192: ok 417 +192: ok 418 +192: ok 419 +192: ok 420 +192: ok 421 +192: ok 422 +192: ok 423 +192: ok 424 +192: ok 425 +192: ok 426 +192: ok 427 +192: ok 428 +192: ok 429 +192: ok 430 +192: ok 431 +192: ok 432 +192: ok 433 +192: ok 434 +192: ok 435 +192: ok 436 +192: ok 437 +192: ok 438 +192: ok 439 +192: ok 440 +192: ok 441 +192: ok 442 +192: ok 443 +192: ok 444 +192: ok 445 +192: ok 446 +192: ok 447 +192: ok 448 +192: ok 449 +192: ok 450 +192: ok 451 +192: ok 452 +192: ok 453 +192: ok 454 +192: ok 455 +192: ok 456 +192: ok 457 +192: ok 458 +192: ok 459 +192: ok 460 +192: ok 461 +192: ok 462 +192: ok 463 +192: ok 464 +192: ok 465 +192: ok 466 +192: ok 467 +192: ok 468 +192: ok 469 +192: ok 470 +192: ok 471 +192: ok 472 +192: ok 473 +192: ok 474 +192: ok 475 +192: ok 476 +192: ok 477 +192: ok 478 +192: ok 479 +192: ok 480 +192: ok 481 +192: ok 482 +192: ok 483 +192: ok 484 +192: ok 485 +192: ok 486 +192: ok 487 +192: ok 488 +192: ok 489 +192: ok 490 +192: ok 491 +192: ok 492 +192: ok 493 +192: ok 494 +192: ok 495 +192: ok 496 +192: ok 497 +192: ok 498 +192: ok 499 +192: ok 500 +192: ok 501 +192: ok 502 +192: ok 503 +192: ok 504 +192: ok 505 +192: ok 506 +192: ok 507 +192: ok 508 +192: ok 509 +192: ok 510 +192: ok 511 +192: ok 512 +192: ok 513 +192: ok 514 +192: ok 515 +192: ok 516 +192: ok 517 +192: ok 518 +192: ok 519 +192: ok 520 +192: ok 521 +192: ok 522 +192: ok 523 +192: ok 524 +192: ok 525 +192: ok 526 +192: ok 527 +192: ok 528 +192: ok 529 +192: ok 530 +192: ok 531 +192: ok 532 +192: ok 533 +192: ok 534 +192: ok 535 +192: ok 536 +192: ok 537 +192: ok 538 +192: ok 539 +192: ok 540 +192: ok 541 +192: ok 542 +192: ok 543 +192: ok 544 +192: ok 545 +192: ok 546 +192: ok 547 +192: ok 548 +192: ok 549 +192: ok 550 +192: ok 551 +192: ok 552 +192: ok 553 +192: ok 554 +192: ok 555 +192: ok 556 +192: ok 557 +192: ok 558 +192: ok 559 +192: ok 560 +192: ok 561 +192: ok 562 +192: ok 563 +192: ok 564 +192: ok 565 +192: ok 566 +192: ok 567 +192: ok 568 +192: ok 569 +192: ok 570 +192: ok 571 +192: ok 572 +192: ok 573 +192: ok 574 +192: ok 575 +192: ok 576 +192: ok 577 +192: ok 578 +192: ok 579 +192: ok 580 +192: ok 581 +192: ok 582 +192: ok 583 +192: ok 584 +192: ok 585 +192: ok 586 +192: ok 587 +192: ok 588 +192: ok 589 +192: ok 590 +192: ok 591 +192: ok 592 +192: ok 593 +192: ok 594 +192: ok 595 +192: ok 596 +192: ok 597 +193: # Unit tests for OBLogP and OBPSA +193: 1..7 +193: ok 1 +193: ok 2 # 1.4008 +193: ok 3 # 29.46 +193: ok 4 # 2.5815 +193: ok 5 # 0 +193: ok 6 # 2.0264 +193: ok 7 # 29.1 +194: # math: repeating each test 1000 times +194: # Testing MMFF94 Force Field... +194: # math: entering testBasics_vector3 +194: ok 1 +194: ok 2 +194: ok 3 +194: ok 4 +194: ok 5 +194: ok 6 +194: ok 7 +194: ok 8 +194: ok 9 +194: ok 10 +194: ok 11 +194: ok 12 +194: ok 13 +194: ok 14 +194: ok 15 +194: ok 16 +194: ok 17 +194: ok 18 +194: ok 19 +194: ok 20 +194: ok 21 +194: ok 22 +194: ok 23 +194: ok 24 +194: ok 25 +194: ok 26 +194: ok 27 +194: ok 28 +194: ok 29 +194: ok 30 +194: ok 31 +194: ok 32 +194: ok 33 +194: ok 34 +194: ok 35 +194: ok 36 +194: ok 37 +194: ok 38 +194: ok 39 +194: ok 40 +194: ok 41 +194: ok 42 +194: ok 43 +194: ok 44 +194: ok 45 +194: ok 46 +194: ok 47 +194: ok 48 +194: ok 49 +194: ok 50 +194: ok 51 +194: ok 52 +194: ok 53 +194: ok 54 +194: ok 55 +194: ok 56 +194: ok 57 +194: ok 58 +194: ok 59 +194: ok 60 +194: ok 61 +194: ok 62 +194: ok 63 +194: ok 64 +194: ok 65 +194: ok 66 +194: ok 67 +194: ok 68 +194: ok 69 +194: ok 70 +194: ok 71 +194: ok 72 +194: ok 73 +194: ok 74 +194: ok 75 +194: ok 76 +194: ok 77 +194: ok 78 +194: ok 79 +194: ok 80 +194: ok 81 +194: ok 82 +194: ok 83 +194: ok 84 +194: ok 85 +194: ok 86 +194: ok 87 +194: ok 88 +194: ok 89 +194: ok 90 +194: ok 91 +194: ok 92 +194: ok 93 +194: ok 94 +194: ok 95 +194: ok 96 +194: ok 97 +194: ok 98 +194: ok 99 +194: ok 100 +194: ok 101 +194: ok 102 +194: ok 103 +194: ok 104 +194: ok 105 +194: ok 106 +194: ok 107 +194: ok 108 +194: ok 109 +194: ok 110 +194: ok 111 +194: ok 112 +194: ok 113 +194: ok 114 +194: ok 115 +194: ok 116 +194: ok 117 +194: ok 118 +194: ok 119 +194: ok 120 +194: ok 121 +194: ok 122 +194: ok 123 +194: ok 124 +194: ok 125 +194: ok 126 +194: ok 127 +194: ok 128 +194: ok 129 +194: ok 130 +194: ok 131 +194: ok 132 +194: ok 133 +194: ok 134 +194: ok 135 +194: ok 136 +194: ok 137 +194: ok 138 +194: ok 139 +194: ok 140 +194: ok 141 +194: ok 142 +194: ok 143 +194: ok 144 +194: ok 145 +194: ok 146 +194: ok 147 +194: ok 148 +194: ok 149 +194: ok 150 +194: ok 151 +194: ok 152 +194: ok 153 +194: ok 154 +194: ok 155 +194: ok 156 +194: ok 157 +194: ok 158 +194: ok 159 +194: ok 160 +194: ok 161 +194: ok 162 +194: ok 163 +194: ok 164 +194: ok 165 +194: ok 166 +194: ok 167 +194: ok 168 +194: ok 169 +194: ok 170 +194: ok 171 +194: ok 172 +194: ok 173 +194: ok 174 +194: ok 175 +194: ok 176 +194: ok 177 +194: ok 178 +194: ok 179 +194: ok 180 +194: ok 181 +194: ok 182 +194: ok 183 +194: ok 184 +194: ok 185 +194: ok 186 +194: ok 187 +194: ok 188 +194: ok 189 +194: ok 190 +194: ok 191 +194: ok 192 +194: ok 193 +194: ok 194 +194: ok 195 +194: ok 196 +194: ok 197 +194: ok 198 +194: ok 199 +194: ok 200 +194: ok 201 +194: ok 202 +194: ok 203 +194: ok 204 +194: ok 205 +194: ok 206 +194: ok 207 +194: ok 208 +194: ok 209 +194: ok 210 +194: ok 211 +194: ok 212 +194: ok 213 +194: ok 214 +194: ok 215 +194: ok 216 +194: ok 217 +194: ok 218 +194: ok 219 +194: ok 220 +194: ok 221 +194: ok 222 +194: ok 223 +194: ok 224 +194: ok 225 +194: ok 226 +194: ok 227 +194: ok 228 +194: ok 229 +194: ok 230 +194: ok 231 +194: ok 232 +194: ok 233 +194: ok 234 +194: ok 235 +194: ok 236 +194: ok 237 +194: ok 238 +194: ok 239 +194: ok 240 +194: ok 241 +194: ok 242 +194: ok 243 +194: ok 244 +194: ok 245 +194: ok 246 +194: ok 247 +194: ok 248 +194: ok 249 +194: ok 250 +194: ok 251 +194: ok 252 +194: ok 253 +194: ok 254 +194: ok 255 +194: ok 256 +194: ok 257 +194: ok 258 +194: ok 259 +194: ok 260 +194: ok 261 +194: ok 262 +194: ok 263 +194: ok 264 +194: ok 265 +194: ok 266 +194: ok 267 +194: ok 268 +194: ok 269 +194: ok 270 +194: ok 271 +194: ok 272 +194: ok 273 +194: ok 274 +194: ok 275 +194: ok 276 +194: ok 277 +194: ok 278 +194: ok 279 +194: ok 280 +194: ok 281 +194: ok 282 +194: ok 283 +194: ok 284 +194: ok 285 +194: ok 286 +194: ok 287 +194: ok 288 +194: ok 289 +194: ok 290 +194: ok 291 +194: ok 292 +194: ok 293 +194: ok 294 +194: ok 295 +194: ok 296 +194: ok 297 +194: ok 298 +194: ok 299 +194: ok 300 +194: ok 301 +194: ok 302 +194: ok 303 +194: ok 304 +194: ok 305 +194: ok 306 +194: ok 307 +194: ok 308 +194: ok 309 +194: ok 310 +194: ok 311 +194: ok 312 +194: ok 313 +194: ok 314 +194: ok 315 +194: ok 316 +194: ok 317 +194: ok 318 +194: ok 319 +194: ok 320 +194: ok 321 +194: ok 322 +194: ok 323 +194: ok 324 +194: ok 325 +194: ok 326 +194: ok 327 +194: ok 328 +194: ok 329 +194: ok 330 +194: ok 331 +194: ok 332 +194: ok 333 +194: ok 334 +194: ok 335 +194: ok 336 +194: ok 337 +194: ok 338 +194: ok 339 +194: ok 340 +194: ok 341 +194: ok 342 +194: ok 343 +194: ok 344 +194: ok 345 +194: ok 346 +194: ok 347 +194: ok 348 +194: ok 349 +194: ok 350 +194: ok 351 +194: ok 352 +194: ok 353 +194: ok 354 +194: ok 355 +194: ok 356 +194: ok 357 +194: ok 358 +194: ok 359 +194: ok 360 +194: ok 361 +194: ok 362 +194: ok 363 +194: ok 364 +194: ok 365 +194: ok 366 +194: ok 367 +194: ok 368 +194: ok 369 +194: ok 370 +194: ok 371 +194: ok 372 +194: ok 373 +194: ok 374 +194: ok 375 +194: ok 376 +194: ok 377 +194: ok 378 +194: ok 379 +194: ok 380 +194: ok 381 +194: ok 382 +194: ok 383 +194: ok 384 +194: ok 385 +194: ok 386 +194: ok 387 +194: ok 388 +194: ok 389 +194: ok 390 +194: ok 391 +194: ok 392 +194: ok 393 +194: ok 394 +194: ok 395 +194: ok 396 +194: ok 397 +194: ok 398 +194: ok 399 +194: ok 400 +194: ok 401 +194: ok 402 +194: ok 403 +194: ok 404 +194: ok 405 +194: ok 406 +194: ok 407 +194: ok 408 +194: ok 409 +194: ok 410 +194: ok 411 +194: ok 412 +194: ok 413 +194: ok 414 +194: ok 415 +194: ok 416 +194: ok 417 +194: ok 418 +194: ok 419 +194: ok 420 +194: ok 421 +194: ok 422 +194: ok 423 +194: ok 424 +194: ok 425 +194: ok 426 +194: ok 427 +194: ok 428 +194: ok 429 +194: ok 430 +194: ok 431 +194: ok 432 +194: ok 433 +194: ok 434 +194: ok 435 +194: ok 436 +194: ok 437 +194: ok 438 +194: ok 439 +194: ok 440 +194: ok 441 +194: ok 442 +194: ok 443 +194: ok 444 +194: ok 445 +194: ok 446 +194: ok 447 +194: ok 448 +194: ok 449 +194: ok 450 +194: ok 451 +194: ok 452 +194: ok 453 +194: ok 454 +194: ok 455 +194: ok 456 +194: ok 457 +194: ok 458 +194: ok 459 +194: ok 460 +194: ok 461 +194: ok 462 +194: ok 463 +194: ok 464 +194: ok 465 +194: ok 466 +194: ok 467 +194: ok 468 +194: ok 469 +194: ok 470 +194: ok 471 +194: ok 472 +194: ok 473 +194: ok 474 +194: ok 475 +194: ok 476 +194: ok 477 +194: ok 478 +194: ok 479 +194: ok 480 +194: ok 481 +194: ok 482 +194: ok 483 +194: ok 484 +194: ok 485 +194: ok 486 +194: ok 487 +194: ok 488 +194: ok 489 +194: ok 490 +194: ok 491 +194: ok 492 +194: ok 493 +194: ok 494 +194: ok 495 +194: ok 496 +194: ok 497 +194: ok 498 +194: ok 499 +194: ok 500 +194: ok 501 +194: ok 502 +194: ok 503 +194: ok 504 +194: ok 505 +194: ok 506 +194: ok 507 +194: ok 508 +194: ok 509 +194: ok 510 +194: ok 511 +194: ok 512 +194: ok 513 +194: ok 514 +194: ok 515 +194: ok 516 +194: ok 517 +194: ok 518 +194: ok 519 +194: ok 520 +194: ok 521 +194: ok 522 +194: ok 523 +194: ok 524 +194: ok 525 +194: ok 526 +194: ok 527 +194: ok 528 +194: ok 529 +194: ok 530 +194: ok 531 +194: ok 532 +194: ok 533 +194: ok 534 +194: ok 535 +194: ok 536 +194: ok 537 +194: ok 538 +194: ok 539 +194: ok 540 +194: ok 541 +194: ok 542 +194: ok 543 +194: ok 544 +194: ok 545 +194: ok 546 +194: ok 547 +194: ok 548 +194: ok 549 +194: ok 550 +194: ok 551 +194: ok 552 +194: ok 553 +194: ok 554 +194: ok 555 +194: ok 556 +194: ok 557 +194: ok 558 +194: ok 559 +194: ok 560 +194: ok 561 +194: ok 562 +194: ok 563 +194: ok 564 +194: ok 565 +194: ok 566 +194: ok 567 +194: ok 568 +194: ok 569 +194: ok 570 +194: ok 571 +194: ok 572 +194: ok 573 +194: ok 574 +194: ok 575 +194: ok 576 +194: ok 577 +194: ok 578 +194: ok 579 +194: ok 580 +194: ok 581 +194: ok 582 +194: ok 583 +194: ok 584 +194: ok 585 +194: ok 586 +194: ok 587 +194: ok 588 +194: ok 589 +194: ok 590 +194: ok 591 +194: ok 592 +194: ok 593 +194: ok 594 +194: ok 595 +194: ok 596 +194: ok 597 +194: ok 598 +194: ok 599 +194: ok 600 +194: ok 601 +194: ok 602 +194: ok 603 +194: ok 604 +194: ok 605 +194: ok 606 +194: ok 607 +194: ok 608 +194: ok 609 +194: ok 610 +194: ok 611 +194: ok 612 +194: ok 613 +194: ok 614 +194: ok 615 +194: ok 616 +194: ok 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925 +194: ok 926 +194: ok 927 +194: ok 928 +194: ok 929 +194: ok 930 +194: ok 931 +194: ok 932 +194: ok 933 +194: ok 934 +194: ok 935 +194: ok 936 +194: ok 937 +194: ok 938 +194: ok 939 +194: ok 940 +194: ok 941 +194: ok 942 +194: ok 943 +194: ok 944 +194: ok 945 +194: ok 946 +194: ok 947 +194: ok 948 +194: ok 949 +194: ok 950 +194: ok 951 +194: ok 952 +194: ok 953 +194: ok 954 +194: ok 955 +194: ok 956 +194: ok 957 +194: ok 958 +194: ok 959 +194: ok 960 +194: ok 961 +194: ok 962 +194: ok 963 +194: ok 964 +194: ok 965 +194: ok 966 +194: ok 967 +194: ok 968 +194: ok 969 +194: ok 970 +194: ok 971 +194: ok 972 +194: ok 973 +194: ok 974 +194: ok 975 +194: ok 976 +194: ok 977 +194: ok 978 +194: ok 979 +194: ok 980 +194: ok 981 +194: ok 982 +194: ok 983 +194: ok 984 +194: ok 985 +194: ok 986 +194: ok 987 +194: ok 988 +194: ok 989 +194: ok 990 +194: ok 991 +194: ok 992 +194: ok 993 +194: ok 994 +194: ok 995 +194: ok 996 +194: ok 997 +194: ok 998 +194: ok 999 +194: ok 1000 +194: ok 1001 +194: 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1073 +194: ok 1074 +194: ok 1075 +194: ok 1076 +194: ok 1077 +194: ok 1078 +194: ok 1079 +194: ok 1080 +194: ok 1081 +194: ok 1082 +194: ok 1083 +194: ok 1084 +194: ok 1085 +194: ok 1086 +194: ok 1087 +194: ok 1088 +194: ok 1089 +194: ok 1090 +194: ok 1091 +194: ok 1092 +194: ok 1093 +194: ok 1094 +194: ok 1095 +194: ok 1096 +194: ok 1097 +194: ok 1098 +194: ok 1099 +194: ok 1100 +194: ok 1101 +194: ok 1102 +194: ok 1103 +194: ok 1104 +194: ok 1105 +194: ok 1106 +194: ok 1107 +194: ok 1108 +194: ok 1109 +194: ok 1110 +194: ok 1111 +194: ok 1112 +194: ok 1113 +194: ok 1114 +194: ok 1115 +194: ok 1116 +194: ok 1117 +194: ok 1118 +194: ok 1119 +194: ok 1120 +194: ok 1121 +194: ok 1122 +194: ok 1123 +194: ok 1124 +194: ok 1125 +194: ok 1126 +194: ok 1127 +194: ok 1128 +194: ok 1129 +194: ok 1130 +194: ok 1131 +194: ok 1132 +194: ok 1133 +194: ok 1134 +194: ok 1135 +194: ok 1136 +194: ok 1137 +194: ok 1138 +194: ok 1139 +194: ok 1140 +194: ok 1141 +194: ok 1142 +194: ok 1143 +194: ok 1144 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ok 1216 +194: ok 1217 +194: ok 1218 +194: ok 1219 +194: ok 1220 +194: ok 1221 +194: ok 1222 +194: ok 1223 +194: ok 1224 +194: ok 1225 +194: ok 1226 +194: ok 1227 +194: ok 1228 +194: ok 1229 +194: ok 1230 +194: ok 1231 +194: ok 1232 +194: ok 1233 +194: ok 1234 +194: ok 1235 +194: ok 1236 +194: ok 1237 +194: ok 1238 +194: ok 1239 +194: ok 1240 +194: ok 1241 +194: ok 1242 +194: ok 1243 +194: ok 1244 +194: ok 1245 +194: ok 1246 +194: ok 1247 +194: ok 1248 +194: ok 1249 +194: ok 1250 +194: ok 1251 +194: ok 1252 +194: ok 1253 +194: ok 1254 +194: ok 1255 +194: ok 1256 +194: ok 1257 +194: ok 1258 +194: ok 1259 +194: ok 1260 +194: ok 1261 +194: ok 1262 +194: ok 1263 +194: ok 1264 +194: ok 1265 +194: ok 1266 +194: ok 1267 +194: ok 1268 +194: ok 1269 +194: ok 1270 +194: ok 1271 +194: ok 1272 +194: ok 1273 +194: ok 1274 +194: ok 1275 +194: ok 1276 +194: ok 1277 +194: ok 1278 +194: ok 1279 +194: ok 1280 +194: ok 1281 +194: ok 1282 +194: ok 1283 +194: ok 1284 +194: ok 1285 +194: ok 1286 +194: ok 1287 +194: ok 1288 +194: ok 1289 +194: ok 1290 +194: ok 1291 +194: ok 1292 +194: ok 1293 +194: ok 1294 +194: ok 1295 +194: ok 1296 +194: ok 1297 +194: ok 1298 +194: ok 1299 +194: ok 1300 +194: ok 1301 +194: ok 1302 +194: ok 1303 +194: ok 1304 +194: ok 1305 +194: ok 1306 +194: ok 1307 +194: ok 1308 +194: ok 1309 +194: ok 1310 +194: ok 1311 +194: ok 1312 +194: ok 1313 +194: ok 1314 +194: ok 1315 +194: ok 1316 +194: ok 1317 +194: ok 1318 +194: ok 1319 +194: ok 1320 +194: ok 1321 +194: ok 1322 +194: ok 1323 +194: ok 1324 +194: ok 1325 +194: ok 1326 +194: ok 1327 +194: ok 1328 +194: ok 1329 +194: ok 1330 +194: ok 1331 +194: ok 1332 +194: ok 1333 +194: ok 1334 +194: ok 1335 +194: ok 1336 +194: ok 1337 +194: ok 1338 +194: ok 1339 +194: ok 1340 +194: ok 1341 +194: ok 1342 +194: ok 1343 +194: ok 1344 +194: ok 1345 +194: ok 1346 +194: ok 1347 +194: ok 1348 +194: ok 1349 +194: ok 1350 +194: ok 1351 +194: ok 1352 +194: ok 1353 +194: ok 1354 +194: ok 1355 +194: ok 1356 +194: ok 1357 +194: ok 1358 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ok 1430 +194: ok 1431 +194: ok 1432 +194: ok 1433 +194: ok 1434 +194: ok 1435 +194: ok 1436 +194: ok 1437 +194: ok 1438 +194: ok 1439 +194: ok 1440 +194: ok 1441 +194: ok 1442 +194: ok 1443 +194: ok 1444 +194: ok 1445 +194: ok 1446 +194: ok 1447 +194: ok 1448 +194: ok 1449 +194: ok 1450 +194: ok 1451 +194: ok 1452 +194: ok 1453 +194: ok 1454 +194: ok 1455 +194: ok 1456 +194: ok 1457 +194: ok 1458 +194: ok 1459 +194: ok 1460 +194: ok 1461 +194: ok 1462 +194: ok 1463 +194: ok 1464 +194: ok 1465 +194: ok 1466 +194: ok 1467 +194: ok 1468 +194: ok 1469 +194: ok 1470 +194: ok 1471 +194: ok 1472 +194: ok 1473 +194: ok 1474 +194: ok 1475 +194: ok 1476 +194: ok 1477 +194: ok 1478 +194: ok 1479 +194: ok 1480 +194: ok 1481 +194: ok 1482 +194: ok 1483 +194: ok 1484 +194: ok 1485 +194: ok 1486 +194: ok 1487 +194: ok 1488 +194: ok 1489 +194: ok 1490 +194: ok 1491 +194: ok 1492 +194: ok 1493 +194: ok 1494 +194: ok 1495 +194: ok 1496 +194: ok 1497 +194: ok 1498 +194: ok 1499 +194: ok 1500 +194: ok 1501 +194: ok 1502 +194: ok 1503 +194: ok 1504 +194: ok 1505 +194: ok 1506 +194: ok 1507 +194: ok 1508 +194: ok 1509 +194: ok 1510 +194: ok 1511 +194: ok 1512 +194: ok 1513 +194: ok 1514 +194: ok 1515 +194: ok 1516 +194: ok 1517 +194: ok 1518 +194: ok 1519 +194: ok 1520 +194: ok 1521 +194: ok 1522 +194: ok 1523 +194: ok 1524 +194: ok 1525 +194: ok 1526 +194: ok 1527 +194: ok 1528 +194: ok 1529 +194: ok 1530 +194: ok 1531 +194: ok 1532 +194: ok 1533 +194: ok 1534 +194: ok 1535 +194: ok 1536 +194: ok 1537 +194: ok 1538 +194: ok 1539 +194: ok 1540 +194: ok 1541 +194: ok 1542 +194: ok 1543 +194: ok 1544 +194: ok 1545 +194: ok 1546 +194: ok 1547 +194: ok 1548 +194: ok 1549 +194: ok 1550 +194: ok 1551 +194: ok 1552 +194: ok 1553 +194: ok 1554 +194: ok 1555 +194: ok 1556 +194: ok 1557 +194: ok 1558 +194: ok 1559 +194: ok 1560 +194: ok 1561 +194: ok 1562 +194: ok 1563 +194: ok 1564 +194: ok 1565 +194: ok 1566 +194: ok 1567 +194: ok 1568 +194: ok 1569 +194: ok 1570 +194: ok 1571 +194: ok 1572 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ok 1644 +194: ok 1645 +194: ok 1646 +194: ok 1647 +194: ok 1648 +194: ok 1649 +194: ok 1650 +194: ok 1651 +194: ok 1652 +194: ok 1653 +194: ok 1654 +194: ok 1655 +194: ok 1656 +194: ok 1657 +194: ok 1658 +194: ok 1659 +194: ok 1660 +194: ok 1661 +194: ok 1662 +194: ok 1663 +194: ok 1664 +194: ok 1665 +194: ok 1666 +194: ok 1667 +194: ok 1668 +194: ok 1669 +194: ok 1670 +194: ok 1671 +194: ok 1672 +194: ok 1673 +194: ok 1674 +194: ok 1675 +194: ok 1676 +194: ok 1677 +194: ok 1678 +194: ok 1679 +194: ok 1680 +194: ok 1681 +194: ok 1682 +194: ok 1683 +194: ok 1684 +194: ok 1685 +194: ok 1686 +194: ok 1687 +194: ok 1688 +194: ok 1689 +194: ok 1690 +194: ok 1691 +194: ok 1692 +194: ok 1693 +194: ok 1694 +194: ok 1695 +194: ok 1696 +194: ok 1697 +194: ok 1698 +194: ok 1699 +194: ok 1700 +194: ok 1701 +194: ok 1702 +194: ok 1703 +194: ok 1704 +194: ok 1705 +194: ok 1706 +194: ok 1707 +194: ok 1708 +194: ok 1709 +194: ok 1710 +194: ok 1711 +194: ok 1712 +194: ok 1713 +194: ok 1714 +194: ok 1715 +194: ok 1716 +194: ok 1717 +194: ok 1718 +194: ok 1719 +194: ok 1720 +194: ok 1721 +194: ok 1722 +194: ok 1723 +194: ok 1724 +194: ok 1725 +194: ok 1726 +194: ok 1727 +194: ok 1728 +194: ok 1729 +194: ok 1730 +194: ok 1731 +194: ok 1732 +194: ok 1733 +194: ok 1734 +194: ok 1735 +194: ok 1736 +194: ok 1737 +194: ok 1738 +194: ok 1739 +194: ok 1740 +194: ok 1741 +194: ok 1742 +194: ok 1743 +194: ok 1744 +194: ok 1745 +194: ok 1746 +194: ok 1747 +194: ok 1748 +194: ok 1749 +194: ok 1750 +194: ok 1751 +194: ok 1752 +194: ok 1753 +194: ok 1754 +194: ok 1755 +194: ok 1756 +194: ok 1757 +194: ok 1758 +194: ok 1759 +194: ok 1760 +194: ok 1761 +194: ok 1762 +194: ok 1763 +194: ok 1764 +194: ok 1765 +194: ok 1766 +194: ok 1767 +194: ok 1768 +194: ok 1769 +194: ok 1770 +194: ok 1771 +194: ok 1772 +194: ok 1773 +194: ok 1774 +194: ok 1775 +194: ok 1776 +194: ok 1777 +194: ok 1778 +194: ok 1779 +194: ok 1780 +194: ok 1781 +194: ok 1782 +194: ok 1783 +194: ok 1784 +194: ok 1785 +194: ok 1786 +194: ok 1787 +194: ok 1788 +194: ok 1789 +194: ok 1790 +194: ok 1791 +194: ok 1792 +194: ok 1793 +194: ok 1794 +194: ok 1795 +194: ok 1796 +194: ok 1797 +194: ok 1798 +194: ok 1799 +194: ok 1800 +194: ok 1801 +194: ok 1802 +194: ok 1803 +194: ok 1804 +194: ok 1805 +194: ok 1806 +194: ok 1807 +194: ok 1808 +194: ok 1809 +194: ok 1810 +194: ok 1811 +194: ok 1812 +194: ok 1813 +194: ok 1814 +194: ok 1815 +194: ok 1816 +194: ok 1817 +194: ok 1818 +194: ok 1819 +194: ok 1820 +194: ok 1821 +194: ok 1822 +194: ok 1823 +194: ok 1824 +194: ok 1825 +194: ok 1826 +194: ok 1827 +194: ok 1828 +194: ok 1829 +194: ok 1830 +194: ok 1831 +194: ok 1832 +194: ok 1833 +194: ok 1834 +194: ok 1835 +194: ok 1836 +194: ok 1837 +194: ok 1838 +194: ok 1839 +194: ok 1840 +194: ok 1841 +194: ok 1842 +194: ok 1843 +194: ok 1844 +194: ok 1845 +194: ok 1846 +194: ok 1847 +194: ok 1848 +194: ok 1849 +194: ok 1850 +194: ok 1851 +194: ok 1852 +194: ok 1853 +194: ok 1854 +194: ok 1855 +194: ok 1856 +194: ok 1857 +194: ok 1858 +194: ok 1859 +194: ok 1860 +194: ok 1861 +194: ok 1862 +194: ok 1863 +194: ok 1864 +194: ok 1865 +194: ok 1866 +194: ok 1867 +194: ok 1868 +194: ok 1869 +194: ok 1870 +194: ok 1871 +194: ok 1872 +194: ok 1873 +194: ok 1874 +194: ok 1875 +194: ok 1876 +194: ok 1877 +194: ok 1878 +194: ok 1879 +194: ok 1880 +194: ok 1881 +194: ok 1882 +194: ok 1883 +194: ok 1884 +194: ok 1885 +194: ok 1886 +194: ok 1887 +194: ok 1888 +194: ok 1889 +194: ok 1890 +194: ok 1891 +194: ok 1892 +194: ok 1893 +194: ok 1894 +194: ok 1895 +194: ok 1896 +194: ok 1897 +194: ok 1898 +194: ok 1899 +194: ok 1900 +194: ok 1901 +194: ok 1902 +194: ok 1903 +194: ok 1904 +194: ok 1905 +194: ok 1906 +194: ok 1907 +194: ok 1908 +194: ok 1909 +194: ok 1910 +194: ok 1911 +194: ok 1912 +194: ok 1913 +194: ok 1914 +194: ok 1915 +194: ok 1916 +194: ok 1917 +194: ok 1918 +194: ok 1919 +194: ok 1920 +194: ok 1921 +194: ok 1922 +194: ok 1923 +194: ok 1924 +194: ok 1925 +194: ok 1926 +194: ok 1927 +194: ok 1928 +194: ok 1929 +194: ok 1930 +194: ok 1931 +194: ok 1932 +194: ok 1933 +194: ok 1934 +194: ok 1935 +194: ok 1936 +194: ok 1937 +194: ok 1938 +194: ok 1939 +194: ok 1940 +194: ok 1941 +194: ok 1942 +194: ok 1943 +194: ok 1944 +194: ok 1945 +194: ok 1946 +194: ok 1947 +194: ok 1948 +194: ok 1949 +194: ok 1950 +194: ok 1951 +194: ok 1952 +194: ok 1953 +194: ok 1954 +194: ok 1955 +194: ok 1956 +194: ok 1957 +194: ok 1958 +194: ok 1959 +194: ok 1960 +194: ok 1961 +194: ok 1962 +194: ok 1963 +194: ok 1964 +194: ok 1965 +194: ok 1966 +194: ok 1967 +194: ok 1968 +194: ok 1969 +194: ok 1970 +194: ok 1971 +194: ok 1972 +194: ok 1973 +194: ok 1974 +194: ok 1975 +194: ok 1976 +194: ok 1977 +194: ok 1978 +194: ok 1979 +194: ok 1980 +194: ok 1981 +194: ok 1982 +194: ok 1983 +194: ok 1984 +194: ok 1985 +194: ok 1986 +194: ok 1987 +194: ok 1988 +194: ok 1989 +194: ok 1990 +194: ok 1991 +194: ok 1992 +194: ok 1993 +194: ok 1994 +194: ok 1995 +194: ok 1996 +194: ok 1997 +194: ok 1998 +194: ok 1999 +194: ok 2000 +194: ok 2001 +194: ok 2002 +194: ok 2003 +194: ok 2004 +194: ok 2005 +194: ok 2006 +194: ok 2007 +194: ok 2008 +194: ok 2009 +194: ok 2010 +194: ok 2011 +194: ok 2012 +194: ok 2013 +194: ok 2014 +194: ok 2015 +194: ok 2016 +194: ok 2017 +194: ok 2018 +194: ok 2019 +194: ok 2020 +194: ok 2021 +194: ok 2022 +194: ok 2023 +194: ok 2024 +194: ok 2025 +194: ok 2026 +194: ok 2027 +194: ok 2028 +194: ok 2029 +194: ok 2030 +194: ok 2031 +194: ok 2032 +194: ok 2033 +194: ok 2034 +194: ok 2035 +194: ok 2036 +194: ok 2037 +194: ok 2038 +194: ok 2039 +194: ok 2040 +194: ok 2041 +194: ok 2042 +194: ok 2043 +194: ok 2044 +194: ok 2045 +194: ok 2046 +194: ok 2047 +194: ok 2048 +194: ok 2049 +194: ok 2050 +194: ok 2051 +194: ok 2052 +194: ok 2053 +194: ok 2054 +194: ok 2055 +194: ok 2056 +194: ok 2057 +194: ok 2058 +194: ok 2059 +194: ok 2060 +194: ok 2061 +194: ok 2062 +194: ok 2063 +194: ok 2064 +194: ok 2065 +194: ok 2066 +194: ok 2067 +194: ok 2068 +194: ok 2069 +194: ok 2070 +194: ok 2071 +194: ok 2072 +194: ok 2073 +194: ok 2074 +194: ok 2075 +194: ok 2076 +194: ok 2077 +194: ok 2078 +194: ok 2079 +194: ok 2080 +194: ok 2081 +194: ok 2082 +194: ok 2083 +194: ok 2084 +194: ok 2085 +194: ok 2086 +194: ok 2087 +194: ok 2088 +194: ok 2089 +194: ok 2090 +194: ok 2091 +194: ok 2092 +194: ok 2093 +194: ok 2094 +194: ok 2095 +194: ok 2096 +194: ok 2097 +194: ok 2098 +194: ok 2099 +194: ok 2100 +194: ok 2101 +194: ok 2102 +194: ok 2103 +194: ok 2104 +194: ok 2105 +194: ok 2106 +194: ok 2107 +194: ok 2108 +194: ok 2109 +194: ok 2110 +194: ok 2111 +194: ok 2112 +194: ok 2113 +194: ok 2114 +194: ok 2115 +194: ok 2116 +194: ok 2117 +194: ok 2118 +194: ok 2119 +194: ok 2120 +194: ok 2121 +194: ok 2122 +194: ok 2123 +194: ok 2124 +194: ok 2125 +194: ok 2126 +194: ok 2127 +194: ok 2128 +194: ok 2129 +194: ok 2130 +194: ok 2131 +194: ok 2132 +194: ok 2133 +194: ok 2134 +194: ok 2135 +194: ok 2136 +194: ok 2137 +194: ok 2138 +194: ok 2139 +194: ok 2140 +194: ok 2141 +194: ok 2142 +194: ok 2143 +194: ok 2144 +194: ok 2145 +194: ok 2146 +194: ok 2147 +194: ok 2148 +194: ok 2149 +194: ok 2150 +194: ok 2151 +194: ok 2152 +194: ok 2153 +194: ok 2154 +194: ok 2155 +194: ok 2156 +194: ok 2157 +194: ok 2158 +194: ok 2159 +194: ok 2160 +194: ok 2161 +194: ok 2162 +194: ok 2163 +194: ok 2164 +194: ok 2165 +194: ok 2166 +194: ok 2167 +194: ok 2168 +194: ok 2169 +194: ok 2170 +194: ok 2171 +194: ok 2172 +194: ok 2173 +194: ok 2174 +194: ok 2175 +194: ok 2176 +194: ok 2177 +194: ok 2178 +194: ok 2179 +194: ok 2180 +194: ok 2181 +194: ok 2182 +194: ok 2183 +194: ok 2184 +194: ok 2185 +194: ok 2186 +194: ok 2187 +194: ok 2188 +194: ok 2189 +194: ok 2190 +194: ok 2191 +194: ok 2192 +194: ok 2193 +194: ok 2194 +194: ok 2195 +194: ok 2196 +194: ok 2197 +194: ok 2198 +194: ok 2199 +194: ok 2200 +194: ok 2201 +194: ok 2202 +194: ok 2203 +194: ok 2204 +194: ok 2205 +194: ok 2206 +194: ok 2207 +194: ok 2208 +194: ok 2209 +194: ok 2210 +194: ok 2211 +194: ok 2212 +194: ok 2213 +194: ok 2214 +194: ok 2215 +194: ok 2216 +194: ok 2217 +194: ok 2218 +194: ok 2219 +194: ok 2220 +194: ok 2221 +194: ok 2222 +194: ok 2223 +194: ok 2224 +194: ok 2225 +194: ok 2226 +194: ok 2227 +194: ok 2228 +194: ok 2229 +194: ok 2230 +194: ok 2231 +194: ok 2232 +194: ok 2233 +194: ok 2234 +194: ok 2235 +194: ok 2236 +194: ok 2237 +194: ok 2238 +194: ok 2239 +194: ok 2240 +194: ok 2241 +194: ok 2242 +194: ok 2243 +194: ok 2244 +194: ok 2245 +194: ok 2246 +194: ok 2247 +194: ok 2248 +194: ok 2249 +194: ok 2250 +194: ok 2251 +194: ok 2252 +194: ok 2253 +194: ok 2254 +194: ok 2255 +194: ok 2256 +194: ok 2257 +194: ok 2258 +194: ok 2259 +194: ok 2260 +194: ok 2261 +194: ok 2262 +194: ok 2263 +194: ok 2264 +194: ok 2265 +194: ok 2266 +194: ok 2267 +194: ok 2268 +194: ok 2269 +194: ok 2270 +194: ok 2271 +194: ok 2272 +194: ok 2273 +194: ok 2274 +194: ok 2275 +194: ok 2276 +194: ok 2277 +194: ok 2278 +194: ok 2279 +194: ok 2280 +194: ok 2281 +194: ok 2282 +194: ok 2283 +194: ok 2284 +194: ok 2285 +194: ok 2286 +194: ok 2287 +194: ok 2288 +194: ok 2289 +194: ok 2290 +194: ok 2291 +194: ok 2292 +194: ok 2293 +194: ok 2294 +194: ok 2295 +194: ok 2296 +194: ok 2297 +194: ok 2298 +194: ok 2299 +194: ok 2300 +194: ok 2301 +194: ok 2302 +194: ok 2303 +194: ok 2304 +194: ok 2305 +194: ok 2306 +194: ok 2307 +194: ok 2308 +194: ok 2309 +194: ok 2310 +194: ok 2311 +194: ok 2312 +194: ok 2313 +194: ok 2314 +194: ok 2315 +194: ok 2316 +194: ok 2317 +194: ok 2318 +194: ok 2319 +194: ok 2320 +194: ok 2321 +194: ok 2322 +194: ok 2323 +194: ok 2324 +194: ok 2325 +194: ok 2326 +194: ok 2327 +194: ok 2328 +194: ok 2329 +194: ok 2330 +194: ok 2331 +194: ok 2332 +194: ok 2333 +194: ok 2334 +194: ok 2335 +194: ok 2336 +194: ok 2337 +194: ok 2338 +194: ok 2339 +194: ok 2340 +194: ok 2341 +194: ok 2342 +194: ok 2343 +194: ok 2344 +194: ok 2345 +194: ok 2346 +194: ok 2347 +194: ok 2348 +194: ok 2349 +194: ok 2350 +194: ok 2351 +194: ok 2352 +194: ok 2353 +194: ok 2354 +194: ok 2355 +194: ok 2356 +194: ok 2357 +194: ok 2358 +194: ok 2359 +194: ok 2360 +194: ok 2361 +194: ok 2362 +194: ok 2363 +194: ok 2364 +194: ok 2365 +194: ok 2366 +194: ok 2367 +194: ok 2368 +194: ok 2369 +194: ok 2370 +194: ok 2371 +194: ok 2372 +194: ok 2373 +194: ok 2374 +194: ok 2375 +194: ok 2376 +194: ok 2377 +194: ok 2378 +194: ok 2379 +194: ok 2380 +194: ok 2381 +194: ok 2382 +194: ok 2383 +194: ok 2384 +194: ok 2385 +194: ok 2386 +194: ok 2387 +194: ok 2388 +194: ok 2389 +194: ok 2390 +194: ok 2391 +194: ok 2392 +194: ok 2393 +194: ok 2394 +194: ok 2395 +194: ok 2396 +194: ok 2397 +194: ok 2398 +194: ok 2399 +194: ok 2400 +194: ok 2401 +194: ok 2402 +194: ok 2403 +194: ok 2404 +194: ok 2405 +194: ok 2406 +194: ok 2407 +194: ok 2408 +194: ok 2409 +194: ok 2410 +194: ok 2411 +194: ok 2412 +194: ok 2413 +194: ok 2414 +194: ok 2415 +194: ok 2416 +194: ok 2417 +194: ok 2418 +194: ok 2419 +194: ok 2420 +194: ok 2421 +194: ok 2422 +194: ok 2423 +194: ok 2424 +194: ok 2425 +194: ok 2426 +194: ok 2427 +194: ok 2428 +194: ok 2429 +194: ok 2430 +194: ok 2431 +194: ok 2432 +194: ok 2433 +194: ok 2434 +194: ok 2435 +194: ok 2436 +194: ok 2437 +194: ok 2438 +194: ok 2439 +194: ok 2440 +194: ok 2441 +194: ok 2442 +194: ok 2443 +194: ok 2444 +194: ok 2445 +194: ok 2446 +194: ok 2447 +194: ok 2448 +194: ok 2449 +194: ok 2450 +194: ok 2451 +194: ok 2452 +194: ok 2453 +194: ok 2454 +194: ok 2455 +194: ok 2456 +194: ok 2457 +194: ok 2458 +194: ok 2459 +194: ok 2460 +194: ok 2461 +194: ok 2462 +194: ok 2463 +194: ok 2464 +194: ok 2465 +194: ok 2466 +194: ok 2467 +194: ok 2468 +194: ok 2469 +194: ok 2470 +194: ok 2471 +194: ok 2472 +194: ok 2473 +194: ok 2474 +194: ok 2475 +194: ok 2476 +194: ok 2477 +194: ok 2478 +194: ok 2479 +194: ok 2480 +194: ok 2481 +194: ok 2482 +194: ok 2483 +194: ok 2484 +194: ok 2485 +194: ok 2486 +194: ok 2487 +194: ok 2488 +194: ok 2489 +194: ok 2490 +194: ok 2491 +194: ok 2492 +194: ok 2493 +194: ok 2494 +194: ok 2495 +194: ok 2496 +194: ok 2497 +194: ok 2498 +194: ok 2499 +194: ok 2500 +194: ok 2501 +194: ok 2502 +194: ok 2503 +194: ok 2504 +194: ok 2505 +194: ok 2506 +194: ok 2507 +194: ok 2508 +194: ok 2509 +194: ok 2510 +194: ok 2511 +194: ok 2512 +194: ok 2513 +194: ok 2514 +194: ok 2515 +194: ok 2516 +194: ok 2517 +194: ok 2518 +194: ok 2519 +194: ok 2520 +194: ok 2521 +194: ok 2522 +194: ok 2523 +194: ok 2524 +194: ok 2525 +194: ok 2526 +194: ok 2527 +194: ok 2528 +194: ok 2529 +194: ok 2530 +194: ok 2531 +194: ok 2532 +194: ok 2533 +194: ok 2534 +194: ok 2535 +194: ok 2536 +194: ok 2537 +194: ok 2538 +194: ok 2539 +194: ok 2540 +194: ok 2541 +194: ok 2542 +194: ok 2543 +194: ok 2544 +194: ok 2545 +194: ok 2546 +194: ok 2547 +194: ok 2548 +194: ok 2549 +194: ok 2550 +194: ok 2551 +194: ok 2552 +194: ok 2553 +194: ok 2554 +194: ok 2555 +194: ok 2556 +194: ok 2557 +194: ok 2558 +194: ok 2559 +194: ok 2560 +194: ok 2561 +194: ok 2562 +194: ok 2563 +194: ok 2564 +194: ok 2565 +194: ok 2566 +194: ok 2567 +194: ok 2568 +194: ok 2569 +194: ok 2570 +194: ok 2571 +194: ok 2572 +194: ok 2573 +194: ok 2574 +194: ok 2575 +194: ok 2576 +194: ok 2577 +194: ok 2578 +194: ok 2579 +194: ok 2580 +194: ok 2581 +194: ok 2582 +194: ok 2583 +194: ok 2584 +194: ok 2585 +194: ok 2586 +194: ok 2587 +194: ok 2588 +194: ok 2589 +194: ok 2590 +194: ok 2591 +194: ok 2592 +194: ok 2593 +194: ok 2594 +194: ok 2595 +194: ok 2596 +194: ok 2597 +194: ok 2598 +194: ok 2599 +194: ok 2600 +194: ok 2601 +194: ok 2602 +194: ok 2603 +194: ok 2604 +194: ok 2605 +194: ok 2606 +194: ok 2607 +194: ok 2608 +194: ok 2609 +194: ok 2610 +194: ok 2611 +194: ok 2612 +194: ok 2613 +194: ok 2614 +194: ok 2615 +194: ok 2616 +194: ok 2617 +194: ok 2618 +194: ok 2619 +194: ok 2620 +194: ok 2621 +194: ok 2622 +194: ok 2623 +194: ok 2624 +194: ok 2625 +194: ok 2626 +194: ok 2627 +194: ok 2628 +194: ok 2629 +194: ok 2630 +194: ok 2631 +194: ok 2632 +194: ok 2633 +194: ok 2634 +194: ok 2635 +194: ok 2636 +194: ok 2637 +194: ok 2638 +194: ok 2639 +194: ok 2640 +194: ok 2641 +194: ok 2642 +194: ok 2643 +194: ok 2644 +194: ok 2645 +194: ok 2646 +194: ok 2647 +194: ok 2648 +194: ok 2649 +194: ok 2650 +194: ok 2651 +194: ok 2652 +194: ok 2653 +194: ok 2654 +194: ok 2655 +194: ok 2656 +194: ok 2657 +194: ok 2658 +194: ok 2659 +194: ok 2660 +194: ok 2661 +194: ok 2662 +194: ok 2663 +194: ok 2664 +194: ok 2665 +194: ok 2666 +194: ok 2667 +194: ok 2668 +194: ok 2669 +194: ok 2670 +194: ok 2671 +194: ok 2672 +194: ok 2673 +194: ok 2674 +194: ok 2675 +194: ok 2676 +194: ok 2677 +194: ok 2678 +194: ok 2679 +194: ok 2680 +194: ok 2681 +194: ok 2682 +194: ok 2683 +194: ok 2684 +194: ok 2685 +194: ok 2686 +194: ok 2687 +194: ok 2688 +194: ok 2689 +194: ok 2690 +194: ok 2691 +194: ok 2692 +194: ok 2693 +194: ok 2694 +194: ok 2695 +194: ok 2696 +194: ok 2697 +194: ok 2698 +194: ok 2699 +194: ok 2700 +194: ok 2701 +194: ok 2702 +194: ok 2703 +194: ok 2704 +194: ok 2705 +194: ok 2706 +194: ok 2707 +194: ok 2708 +194: ok 2709 +194: ok 2710 +194: ok 2711 +194: ok 2712 +194: ok 2713 +194: ok 2714 +194: ok 2715 +194: ok 2716 +194: ok 2717 +194: ok 2718 +194: ok 2719 +194: ok 2720 +194: ok 2721 +194: ok 2722 +194: ok 2723 +194: ok 2724 +194: ok 2725 +194: ok 2726 +194: ok 2727 +194: ok 2728 +194: ok 2729 +194: ok 2730 +194: ok 2731 +194: ok 2732 +194: ok 2733 +194: ok 2734 +194: ok 2735 +194: ok 2736 +194: ok 2737 +194: ok 2738 +194: ok 2739 +194: ok 2740 +194: ok 2741 +194: ok 2742 +194: ok 2743 +194: ok 2744 +194: ok 2745 +194: ok 2746 +194: ok 2747 +194: ok 2748 +194: ok 2749 +194: ok 2750 +194: ok 2751 +194: ok 2752 +194: ok 2753 +194: ok 2754 +194: ok 2755 +194: ok 2756 +194: ok 2757 +194: ok 2758 +194: ok 2759 +194: ok 2760 +194: ok 2761 +194: ok 2762 +194: ok 2763 +194: ok 2764 +194: ok 2765 +194: ok 2766 +194: ok 2767 +194: ok 2768 +194: ok 2769 +194: ok 2770 +194: ok 2771 +194: ok 2772 +194: ok 2773 +194: ok 2774 +194: ok 2775 +194: ok 2776 +194: ok 2777 +194: ok 2778 +194: ok 2779 +194: ok 2780 +194: ok 2781 +194: ok 2782 +194: ok 2783 +194: ok 2784 +194: ok 2785 +194: ok 2786 +194: ok 2787 +194: ok 2788 +194: ok 2789 +194: ok 2790 +194: ok 2791 +194: ok 2792 +194: ok 2793 +194: ok 2794 +194: ok 2795 +194: ok 2796 +194: ok 2797 +194: ok 2798 +194: ok 2799 +194: ok 2800 +194: ok 2801 +194: ok 2802 +194: ok 2803 +194: ok 2804 +194: ok 2805 +194: ok 2806 +194: ok 2807 +194: ok 2808 +194: ok 2809 +194: ok 2810 +194: ok 2811 +194: ok 2812 +194: ok 2813 +194: ok 2814 +194: ok 2815 +194: ok 2816 +194: ok 2817 +194: ok 2818 +194: ok 2819 +194: ok 2820 +194: ok 2821 +194: ok 2822 +194: ok 2823 +194: ok 2824 +194: ok 2825 +194: ok 2826 +194: ok 2827 +194: ok 2828 +194: ok 2829 +194: ok 2830 +194: ok 2831 +194: ok 2832 +194: ok 2833 +194: ok 2834 +194: ok 2835 +194: ok 2836 +194: ok 2837 +194: ok 2838 +194: ok 2839 +194: ok 2840 +194: ok 2841 +194: ok 2842 +194: ok 2843 +194: ok 2844 +194: ok 2845 +194: ok 2846 +194: ok 2847 +194: ok 2848 +194: ok 2849 +194: ok 2850 +194: ok 2851 +194: ok 2852 +194: ok 2853 +194: ok 2854 +194: ok 2855 +194: ok 2856 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ok 2928 +194: ok 2929 +194: ok 2930 +194: ok 2931 +194: ok 2932 +194: ok 2933 +194: ok 2934 +194: ok 2935 +194: ok 2936 +194: ok 2937 +194: ok 2938 +194: ok 2939 +194: ok 2940 +194: ok 2941 +194: ok 2942 +194: ok 2943 +194: ok 2944 +194: ok 2945 +194: ok 2946 +194: ok 2947 +194: ok 2948 +194: ok 2949 +194: ok 2950 +194: ok 2951 +194: ok 2952 +194: ok 2953 +194: ok 2954 +194: ok 2955 +194: ok 2956 +194: ok 2957 +194: ok 2958 +194: ok 2959 +194: ok 2960 +194: ok 2961 +194: ok 2962 +194: ok 2963 +194: ok 2964 +194: ok 2965 +194: ok 2966 +194: ok 2967 +194: ok 2968 +194: ok 2969 +194: ok 2970 +194: ok 2971 +194: ok 2972 +194: ok 2973 +194: ok 2974 +194: ok 2975 +194: ok 2976 +194: ok 2977 +194: ok 2978 +194: ok 2979 +194: ok 2980 +194: ok 2981 +194: ok 2982 +194: ok 2983 +194: ok 2984 +194: ok 2985 +194: ok 2986 +194: ok 2987 +194: ok 2988 +194: ok 2989 +194: ok 2990 +194: ok 2991 +194: ok 2992 +194: ok 2993 +194: ok 2994 +194: ok 2995 +194: ok 2996 +194: ok 2997 +194: ok 2998 +194: ok 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+194: ok 7779 +194: ok 7780 +194: ok 7781 +194: ok 7782 +194: ok 7783 +194: ok 7784 +194: ok 7785 +194: ok 7786 +194: ok 7787 +194: ok 7788 +194: ok 7789 +194: ok 7790 +194: ok 7791 +194: ok 7792 +194: ok 7793 +194: ok 7794 +194: ok 7795 +194: ok 7796 +194: ok 7797 +194: ok 7798 +194: ok 7799 +194: ok 7800 +194: ok 7801 +194: ok 7802 +194: ok 7803 +194: ok 7804 +194: ok 7805 +194: ok 7806 +194: ok 7807 +194: ok 7808 +194: ok 7809 +194: ok 7810 +194: ok 7811 +194: ok 7812 +194: ok 7813 +194: ok 7814 +194: ok 7815 +194: ok 7816 +194: ok 7817 +194: ok 7818 +195: # math: repeating each test 1000 times +195: # Testing MMFF94 Force Field... +195: # math: entering testArithmeticOperators +195: ok 1 +195: ok 2 +195: ok 3 +195: ok 4 +195: ok 5 +195: ok 6 +195: ok 7 +195: ok 8 +195: ok 9 +195: ok 10 +195: ok 11 +195: ok 12 +195: ok 13 +195: ok 14 +195: ok 15 +195: ok 16 +195: ok 17 +195: ok 18 +195: ok 19 +195: ok 20 +195: ok 21 +195: ok 22 +195: ok 23 +195: ok 24 +195: ok 25 +195: ok 26 +195: ok 27 +195: ok 28 +195: ok 29 +195: ok 30 +195: ok 31 +195: ok 32 +195: ok 33 +195: ok 34 +195: ok 35 +195: ok 36 +195: ok 37 +195: ok 38 +195: ok 39 +195: ok 40 +195: ok 41 +195: ok 42 +195: ok 43 +195: ok 44 +195: ok 45 +195: ok 46 +195: ok 47 +195: ok 48 +195: ok 49 +195: ok 50 +195: ok 51 +195: ok 52 +195: ok 53 +195: ok 54 +195: ok 55 +195: ok 56 +195: ok 57 +195: ok 58 +195: ok 59 +195: ok 60 +195: ok 61 +195: ok 62 +195: ok 63 +195: ok 64 +195: ok 65 +195: ok 66 +195: ok 67 +195: ok 68 +195: ok 69 +195: ok 70 +195: ok 71 +195: ok 72 +195: ok 73 +195: ok 74 +195: ok 75 +195: ok 76 +195: ok 77 +195: ok 78 +195: ok 79 +195: ok 80 +195: ok 81 +195: ok 82 +195: ok 83 +195: ok 84 +195: ok 85 +195: ok 86 +195: ok 87 +195: ok 88 +195: ok 89 +195: ok 90 +195: ok 91 +195: ok 92 +195: ok 93 +195: ok 94 +195: ok 95 +195: ok 96 +195: ok 97 +195: ok 98 +195: ok 99 +195: ok 100 +195: ok 101 +195: ok 102 +195: ok 103 +195: ok 104 +195: ok 105 +195: ok 106 +195: ok 107 +195: ok 108 +195: ok 109 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ok 1031 +195: ok 1032 +195: ok 1033 +195: ok 1034 +195: ok 1035 +195: ok 1036 +195: ok 1037 +195: ok 1038 +195: ok 1039 +195: ok 1040 +195: ok 1041 +195: ok 1042 +195: ok 1043 +195: ok 1044 +195: ok 1045 +195: ok 1046 +195: ok 1047 +195: ok 1048 +195: ok 1049 +195: ok 1050 +195: ok 1051 +195: ok 1052 +195: ok 1053 +195: ok 1054 +195: ok 1055 +195: ok 1056 +195: ok 1057 +195: ok 1058 +195: ok 1059 +195: ok 1060 +195: ok 1061 +195: ok 1062 +195: ok 1063 +195: ok 1064 +195: ok 1065 +195: ok 1066 +195: ok 1067 +195: ok 1068 +195: ok 1069 +195: ok 1070 +195: ok 1071 +195: ok 1072 +195: ok 1073 +195: ok 1074 +195: ok 1075 +195: ok 1076 +195: ok 1077 +195: ok 1078 +195: ok 1079 +195: ok 1080 +195: ok 1081 +195: ok 1082 +195: ok 1083 +195: ok 1084 +195: ok 1085 +195: ok 1086 +195: ok 1087 +195: ok 1088 +195: ok 1089 +195: ok 1090 +195: ok 1091 +195: ok 1092 +195: ok 1093 +195: ok 1094 +195: ok 1095 +195: ok 1096 +195: ok 1097 +195: ok 1098 +195: ok 1099 +195: ok 1100 +195: ok 1101 +195: ok 1102 +195: ok 1103 +195: ok 1104 +195: ok 1105 +195: ok 1106 +195: ok 1107 +195: ok 1108 +195: ok 1109 +195: ok 1110 +195: ok 1111 +195: ok 1112 +195: ok 1113 +195: ok 1114 +195: ok 1115 +195: ok 1116 +195: ok 1117 +195: ok 1118 +195: ok 1119 +195: ok 1120 +195: ok 1121 +195: ok 1122 +195: ok 1123 +195: ok 1124 +195: ok 1125 +195: ok 1126 +195: ok 1127 +195: ok 1128 +195: ok 1129 +195: ok 1130 +195: ok 1131 +195: ok 1132 +195: ok 1133 +195: ok 1134 +195: ok 1135 +195: ok 1136 +195: ok 1137 +195: ok 1138 +195: ok 1139 +195: ok 1140 +195: ok 1141 +195: ok 1142 +195: ok 1143 +195: ok 1144 +195: ok 1145 +195: ok 1146 +195: ok 1147 +195: ok 1148 +195: ok 1149 +195: ok 1150 +195: ok 1151 +195: ok 1152 +195: ok 1153 +195: ok 1154 +195: ok 1155 +195: ok 1156 +195: ok 1157 +195: ok 1158 +195: ok 1159 +195: ok 1160 +195: ok 1161 +195: ok 1162 +195: ok 1163 +195: ok 1164 +195: ok 1165 +195: ok 1166 +195: ok 1167 +195: ok 1168 +195: ok 1169 +195: ok 1170 +195: ok 1171 +195: ok 1172 +195: ok 1173 +195: ok 1174 +195: ok 1175 +195: ok 1176 +195: ok 1177 +195: ok 1178 +195: ok 1179 +195: ok 1180 +195: ok 1181 +195: ok 1182 +195: ok 1183 +195: ok 1184 +195: ok 1185 +195: ok 1186 +195: ok 1187 +195: ok 1188 +195: ok 1189 +195: ok 1190 +195: ok 1191 +195: ok 1192 +195: ok 1193 +195: ok 1194 +195: ok 1195 +195: ok 1196 +195: ok 1197 +195: ok 1198 +195: ok 1199 +195: ok 1200 +195: ok 1201 +195: ok 1202 +195: ok 1203 +195: ok 1204 +195: ok 1205 +195: ok 1206 +195: ok 1207 +195: ok 1208 +195: ok 1209 +195: ok 1210 +195: ok 1211 +195: ok 1212 +195: ok 1213 +195: ok 1214 +195: ok 1215 +195: ok 1216 +195: ok 1217 +195: ok 1218 +195: ok 1219 +195: ok 1220 +195: ok 1221 +195: ok 1222 +195: ok 1223 +195: ok 1224 +195: ok 1225 +195: ok 1226 +195: ok 1227 +195: ok 1228 +195: ok 1229 +195: ok 1230 +195: ok 1231 +195: ok 1232 +195: ok 1233 +195: ok 1234 +195: ok 1235 +195: ok 1236 +195: ok 1237 +195: ok 1238 +195: ok 1239 +195: ok 1240 +195: ok 1241 +195: ok 1242 +195: ok 1243 +195: ok 1244 +195: ok 1245 +195: ok 1246 +195: ok 1247 +195: ok 1248 +195: ok 1249 +195: ok 1250 +195: ok 1251 +195: ok 1252 +195: ok 1253 +195: ok 1254 +195: ok 1255 +195: ok 1256 +195: ok 1257 +195: ok 1258 +195: ok 1259 +195: ok 1260 +195: ok 1261 +195: ok 1262 +195: ok 1263 +195: ok 1264 +195: ok 1265 +195: ok 1266 +195: ok 1267 +195: ok 1268 +195: ok 1269 +195: ok 1270 +195: ok 1271 +195: ok 1272 +195: ok 1273 +195: ok 1274 +195: ok 1275 +195: ok 1276 +195: ok 1277 +195: ok 1278 +195: ok 1279 +195: ok 1280 +195: ok 1281 +195: ok 1282 +195: ok 1283 +195: ok 1284 +195: ok 1285 +195: ok 1286 +195: ok 1287 +195: ok 1288 +195: ok 1289 +195: ok 1290 +195: ok 1291 +195: ok 1292 +195: ok 1293 +195: ok 1294 +195: ok 1295 +195: ok 1296 +195: ok 1297 +195: ok 1298 +195: ok 1299 +195: ok 1300 +195: ok 1301 +195: ok 1302 +195: ok 1303 +195: ok 1304 +195: ok 1305 +195: ok 1306 +195: ok 1307 +195: ok 1308 +195: ok 1309 +195: ok 1310 +195: ok 1311 +195: ok 1312 +195: ok 1313 +195: ok 1314 +195: ok 1315 +195: ok 1316 +195: ok 1317 +195: ok 1318 +195: ok 1319 +195: ok 1320 +195: ok 1321 +195: ok 1322 +195: ok 1323 +195: ok 1324 +195: ok 1325 +195: ok 1326 +195: ok 1327 +195: ok 1328 +195: ok 1329 +195: ok 1330 +195: ok 1331 +195: ok 1332 +195: ok 1333 +195: ok 1334 +195: ok 1335 +195: ok 1336 +195: ok 1337 +195: ok 1338 +195: ok 1339 +195: ok 1340 +195: ok 1341 +195: ok 1342 +195: ok 1343 +195: ok 1344 +195: ok 1345 +195: ok 1346 +195: ok 1347 +195: ok 1348 +195: ok 1349 +195: ok 1350 +195: ok 1351 +195: ok 1352 +195: ok 1353 +195: ok 1354 +195: ok 1355 +195: ok 1356 +195: ok 1357 +195: ok 1358 +195: ok 1359 +195: ok 1360 +195: ok 1361 +195: ok 1362 +195: ok 1363 +195: ok 1364 +195: ok 1365 +195: ok 1366 +195: ok 1367 +195: ok 1368 +195: ok 1369 +195: ok 1370 +195: ok 1371 +195: ok 1372 +195: ok 1373 +195: ok 1374 +195: ok 1375 +195: ok 1376 +195: ok 1377 +195: ok 1378 +195: ok 1379 +195: ok 1380 +195: ok 1381 +195: ok 1382 +195: ok 1383 +195: ok 1384 +195: ok 1385 +195: ok 1386 +195: ok 1387 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ok 1459 +195: ok 1460 +195: ok 1461 +195: ok 1462 +195: ok 1463 +195: ok 1464 +195: ok 1465 +195: ok 1466 +195: ok 1467 +195: ok 1468 +195: ok 1469 +195: ok 1470 +195: ok 1471 +195: ok 1472 +195: ok 1473 +195: ok 1474 +195: ok 1475 +195: ok 1476 +195: ok 1477 +195: ok 1478 +195: ok 1479 +195: ok 1480 +195: ok 1481 +195: ok 1482 +195: ok 1483 +195: ok 1484 +195: ok 1485 +195: ok 1486 +195: ok 1487 +195: ok 1488 +195: ok 1489 +195: ok 1490 +195: ok 1491 +195: ok 1492 +195: ok 1493 +195: ok 1494 +195: ok 1495 +195: ok 1496 +195: ok 1497 +195: ok 1498 +195: ok 1499 +195: ok 1500 +195: ok 1501 +195: ok 1502 +195: ok 1503 +195: ok 1504 +195: ok 1505 +195: ok 1506 +195: ok 1507 +195: ok 1508 +195: ok 1509 +195: ok 1510 +195: ok 1511 +195: ok 1512 +195: ok 1513 +195: ok 1514 +195: ok 1515 +195: ok 1516 +195: ok 1517 +195: ok 1518 +195: ok 1519 +195: ok 1520 +195: ok 1521 +195: ok 1522 +195: ok 1523 +195: ok 1524 +195: ok 1525 +195: ok 1526 +195: ok 1527 +195: ok 1528 +195: ok 1529 +195: ok 1530 +195: ok 1531 +195: ok 1532 +195: ok 1533 +195: ok 1534 +195: ok 1535 +195: ok 1536 +195: ok 1537 +195: ok 1538 +195: ok 1539 +195: ok 1540 +195: ok 1541 +195: ok 1542 +195: ok 1543 +195: ok 1544 +195: ok 1545 +195: ok 1546 +195: ok 1547 +195: ok 1548 +195: ok 1549 +195: ok 1550 +195: ok 1551 +195: ok 1552 +195: ok 1553 +195: ok 1554 +195: ok 1555 +195: ok 1556 +195: ok 1557 +195: ok 1558 +195: ok 1559 +195: ok 1560 +195: ok 1561 +195: ok 1562 +195: ok 1563 +195: ok 1564 +195: ok 1565 +195: ok 1566 +195: ok 1567 +195: ok 1568 +195: ok 1569 +195: ok 1570 +195: ok 1571 +195: ok 1572 +195: ok 1573 +195: ok 1574 +195: ok 1575 +195: ok 1576 +195: ok 1577 +195: ok 1578 +195: ok 1579 +195: ok 1580 +195: ok 1581 +195: ok 1582 +195: ok 1583 +195: ok 1584 +195: ok 1585 +195: ok 1586 +195: ok 1587 +195: ok 1588 +195: ok 1589 +195: ok 1590 +195: ok 1591 +195: ok 1592 +195: ok 1593 +195: ok 1594 +195: ok 1595 +195: ok 1596 +195: ok 1597 +195: ok 1598 +195: ok 1599 +195: ok 1600 +195: ok 1601 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ok 1673 +195: ok 1674 +195: ok 1675 +195: ok 1676 +195: ok 1677 +195: ok 1678 +195: ok 1679 +195: ok 1680 +195: ok 1681 +195: ok 1682 +195: ok 1683 +195: ok 1684 +195: ok 1685 +195: ok 1686 +195: ok 1687 +195: ok 1688 +195: ok 1689 +195: ok 1690 +195: ok 1691 +195: ok 1692 +195: ok 1693 +195: ok 1694 +195: ok 1695 +195: ok 1696 +195: ok 1697 +195: ok 1698 +195: ok 1699 +195: ok 1700 +195: ok 1701 +195: ok 1702 +195: ok 1703 +195: ok 1704 +195: ok 1705 +195: ok 1706 +195: ok 1707 +195: ok 1708 +195: ok 1709 +195: ok 1710 +195: ok 1711 +195: ok 1712 +195: ok 1713 +195: ok 1714 +195: ok 1715 +195: ok 1716 +195: ok 1717 +195: ok 1718 +195: ok 1719 +195: ok 1720 +195: ok 1721 +195: ok 1722 +195: ok 1723 +195: ok 1724 +195: ok 1725 +195: ok 1726 +195: ok 1727 +195: ok 1728 +195: ok 1729 +195: ok 1730 +195: ok 1731 +195: ok 1732 +195: ok 1733 +195: ok 1734 +195: ok 1735 +195: ok 1736 +195: ok 1737 +195: ok 1738 +195: ok 1739 +195: ok 1740 +195: ok 1741 +195: ok 1742 +195: ok 1743 +195: ok 1744 +195: ok 1745 +195: ok 1746 +195: ok 1747 +195: ok 1748 +195: ok 1749 +195: ok 1750 +195: ok 1751 +195: ok 1752 +195: ok 1753 +195: ok 1754 +195: ok 1755 +195: ok 1756 +195: ok 1757 +195: ok 1758 +195: ok 1759 +195: ok 1760 +195: ok 1761 +195: ok 1762 +195: ok 1763 +195: ok 1764 +195: ok 1765 +195: ok 1766 +195: ok 1767 +195: ok 1768 +195: ok 1769 +195: ok 1770 +195: ok 1771 +195: ok 1772 +195: ok 1773 +195: ok 1774 +195: ok 1775 +195: ok 1776 +195: ok 1777 +195: ok 1778 +195: ok 1779 +195: ok 1780 +195: ok 1781 +195: ok 1782 +195: ok 1783 +195: ok 1784 +195: ok 1785 +195: ok 1786 +195: ok 1787 +195: ok 1788 +195: ok 1789 +195: ok 1790 +195: ok 1791 +195: ok 1792 +195: ok 1793 +195: ok 1794 +195: ok 1795 +195: ok 1796 +195: ok 1797 +195: ok 1798 +195: ok 1799 +195: ok 1800 +195: ok 1801 +195: ok 1802 +195: ok 1803 +195: ok 1804 +195: ok 1805 +195: ok 1806 +195: ok 1807 +195: ok 1808 +195: ok 1809 +195: ok 1810 +195: ok 1811 +195: ok 1812 +195: ok 1813 +195: ok 1814 +195: ok 1815 +195: ok 1816 +195: ok 1817 +195: ok 1818 +195: ok 1819 +195: ok 1820 +195: ok 1821 +195: ok 1822 +195: ok 1823 +195: ok 1824 +195: ok 1825 +195: ok 1826 +195: ok 1827 +195: ok 1828 +195: ok 1829 +195: ok 1830 +195: ok 1831 +195: ok 1832 +195: ok 1833 +195: ok 1834 +195: ok 1835 +195: ok 1836 +195: ok 1837 +195: ok 1838 +195: ok 1839 +195: ok 1840 +195: ok 1841 +195: ok 1842 +195: ok 1843 +195: ok 1844 +195: ok 1845 +195: ok 1846 +195: ok 1847 +195: ok 1848 +195: ok 1849 +195: ok 1850 +195: ok 1851 +195: ok 1852 +195: ok 1853 +195: ok 1854 +195: ok 1855 +195: ok 1856 +195: ok 1857 +195: ok 1858 +195: ok 1859 +195: ok 1860 +195: ok 1861 +195: ok 1862 +195: ok 1863 +195: ok 1864 +195: ok 1865 +195: ok 1866 +195: ok 1867 +195: ok 1868 +195: ok 1869 +195: ok 1870 +195: ok 1871 +195: ok 1872 +195: ok 1873 +195: ok 1874 +195: ok 1875 +195: ok 1876 +195: ok 1877 +195: ok 1878 +195: ok 1879 +195: ok 1880 +195: ok 1881 +195: ok 1882 +195: ok 1883 +195: ok 1884 +195: ok 1885 +195: ok 1886 +195: ok 1887 +195: ok 1888 +195: ok 1889 +195: ok 1890 +195: ok 1891 +195: ok 1892 +195: ok 1893 +195: ok 1894 +195: ok 1895 +195: ok 1896 +195: ok 1897 +195: ok 1898 +195: ok 1899 +195: ok 1900 +195: ok 1901 +195: ok 1902 +195: ok 1903 +195: ok 1904 +195: ok 1905 +195: ok 1906 +195: ok 1907 +195: ok 1908 +195: ok 1909 +195: ok 1910 +195: ok 1911 +195: ok 1912 +195: ok 1913 +195: ok 1914 +195: ok 1915 +195: ok 1916 +195: ok 1917 +195: ok 1918 +195: ok 1919 +195: ok 1920 +195: ok 1921 +195: ok 1922 +195: ok 1923 +195: ok 1924 +195: ok 1925 +195: ok 1926 +195: ok 1927 +195: ok 1928 +195: ok 1929 +195: ok 1930 +195: ok 1931 +195: ok 1932 +195: ok 1933 +195: ok 1934 +195: ok 1935 +195: ok 1936 +195: ok 1937 +195: ok 1938 +195: ok 1939 +195: ok 1940 +195: ok 1941 +195: ok 1942 +195: ok 1943 +195: ok 1944 +195: ok 1945 +195: ok 1946 +195: ok 1947 +195: ok 1948 +195: ok 1949 +195: ok 1950 +195: ok 1951 +195: ok 1952 +195: ok 1953 +195: ok 1954 +195: ok 1955 +195: ok 1956 +195: ok 1957 +195: ok 1958 +195: ok 1959 +195: ok 1960 +195: ok 1961 +195: ok 1962 +195: ok 1963 +195: ok 1964 +195: ok 1965 +195: ok 1966 +195: ok 1967 +195: ok 1968 +195: ok 1969 +195: ok 1970 +195: ok 1971 +195: ok 1972 +195: ok 1973 +195: ok 1974 +195: ok 1975 +195: ok 1976 +195: ok 1977 +195: ok 1978 +195: ok 1979 +195: ok 1980 +195: ok 1981 +195: ok 1982 +195: ok 1983 +195: ok 1984 +195: ok 1985 +195: ok 1986 +195: ok 1987 +195: ok 1988 +195: ok 1989 +195: ok 1990 +195: ok 1991 +195: ok 1992 +195: ok 1993 +195: ok 1994 +195: ok 1995 +195: ok 1996 +195: ok 1997 +195: ok 1998 +195: ok 1999 +195: ok 2000 +195: ok 2001 +195: ok 2002 +195: ok 2003 +195: ok 2004 +195: ok 2005 +195: ok 2006 +195: ok 2007 +195: ok 2008 +195: ok 2009 +195: ok 2010 +195: ok 2011 +195: ok 2012 +195: ok 2013 +195: ok 2014 +195: ok 2015 +195: ok 2016 +195: ok 2017 +195: ok 2018 +195: ok 2019 +195: ok 2020 +195: ok 2021 +195: ok 2022 +195: ok 2023 +195: ok 2024 +195: ok 2025 +195: ok 2026 +195: ok 2027 +195: ok 2028 +195: ok 2029 +195: ok 2030 +195: ok 2031 +195: ok 2032 +195: ok 2033 +195: ok 2034 +195: ok 2035 +195: ok 2036 +195: ok 2037 +195: ok 2038 +195: ok 2039 +195: ok 2040 +195: ok 2041 +195: ok 2042 +195: ok 2043 +195: ok 2044 +195: ok 2045 +195: ok 2046 +195: ok 2047 +195: ok 2048 +195: ok 2049 +195: ok 2050 +195: ok 2051 +195: ok 2052 +195: ok 2053 +195: ok 2054 +195: ok 2055 +195: ok 2056 +195: ok 2057 +195: ok 2058 +195: ok 2059 +195: ok 2060 +195: ok 2061 +195: ok 2062 +195: ok 2063 +195: ok 2064 +195: ok 2065 +195: ok 2066 +195: ok 2067 +195: ok 2068 +195: ok 2069 +195: ok 2070 +195: ok 2071 +195: ok 2072 +195: ok 2073 +195: ok 2074 +195: ok 2075 +195: ok 2076 +195: ok 2077 +195: ok 2078 +195: ok 2079 +195: ok 2080 +195: ok 2081 +195: ok 2082 +195: ok 2083 +195: ok 2084 +195: ok 2085 +195: ok 2086 +195: ok 2087 +195: ok 2088 +195: ok 2089 +195: ok 2090 +195: ok 2091 +195: ok 2092 +195: ok 2093 +195: ok 2094 +195: ok 2095 +195: ok 2096 +195: ok 2097 +195: ok 2098 +195: ok 2099 +195: ok 2100 +195: ok 2101 +195: ok 2102 +195: ok 2103 +195: ok 2104 +195: ok 2105 +195: ok 2106 +195: ok 2107 +195: ok 2108 +195: ok 2109 +195: ok 2110 +195: ok 2111 +195: ok 2112 +195: ok 2113 +195: ok 2114 +195: ok 2115 +195: ok 2116 +195: ok 2117 +195: ok 2118 +195: ok 2119 +195: ok 2120 +195: ok 2121 +195: ok 2122 +195: ok 2123 +195: ok 2124 +195: ok 2125 +195: ok 2126 +195: ok 2127 +195: ok 2128 +195: ok 2129 +195: ok 2130 +195: ok 2131 +195: ok 2132 +195: ok 2133 +195: ok 2134 +195: ok 2135 +195: ok 2136 +195: ok 2137 +195: ok 2138 +195: ok 2139 +195: ok 2140 +195: ok 2141 +195: ok 2142 +195: ok 2143 +195: ok 2144 +195: ok 2145 +195: ok 2146 +195: ok 2147 +195: ok 2148 +195: ok 2149 +195: ok 2150 +195: ok 2151 +195: ok 2152 +195: ok 2153 +195: ok 2154 +195: ok 2155 +195: ok 2156 +195: ok 2157 +195: ok 2158 +195: ok 2159 +195: ok 2160 +195: ok 2161 +195: ok 2162 +195: ok 2163 +195: ok 2164 +195: ok 2165 +195: ok 2166 +195: ok 2167 +195: ok 2168 +195: ok 2169 +195: ok 2170 +195: ok 2171 +195: ok 2172 +195: ok 2173 +195: ok 2174 +195: ok 2175 +195: ok 2176 +195: ok 2177 +195: ok 2178 +195: ok 2179 +195: ok 2180 +195: ok 2181 +195: ok 2182 +195: ok 2183 +195: ok 2184 +195: ok 2185 +195: ok 2186 +195: ok 2187 +195: ok 2188 +195: ok 2189 +195: ok 2190 +195: ok 2191 +195: ok 2192 +195: ok 2193 +195: ok 2194 +195: ok 2195 +195: ok 2196 +195: ok 2197 +195: ok 2198 +195: ok 2199 +195: ok 2200 +195: ok 2201 +195: ok 2202 +195: ok 2203 +195: ok 2204 +195: ok 2205 +195: ok 2206 +195: ok 2207 +195: ok 2208 +195: ok 2209 +195: ok 2210 +195: ok 2211 +195: ok 2212 +195: ok 2213 +195: ok 2214 +195: ok 2215 +195: ok 2216 +195: ok 2217 +195: ok 2218 +195: ok 2219 +195: ok 2220 +195: ok 2221 +195: ok 2222 +195: ok 2223 +195: ok 2224 +195: ok 2225 +195: ok 2226 +195: ok 2227 +195: ok 2228 +195: ok 2229 +195: ok 2230 +195: ok 2231 +195: ok 2232 +195: ok 2233 +195: ok 2234 +195: ok 2235 +195: ok 2236 +195: ok 2237 +195: ok 2238 +195: ok 2239 +195: ok 2240 +195: ok 2241 +195: ok 2242 +195: ok 2243 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ok 2315 +195: ok 2316 +195: ok 2317 +195: ok 2318 +195: ok 2319 +195: ok 2320 +195: ok 2321 +195: ok 2322 +195: ok 2323 +195: ok 2324 +195: ok 2325 +195: ok 2326 +195: ok 2327 +195: ok 2328 +195: ok 2329 +195: ok 2330 +195: ok 2331 +195: ok 2332 +195: ok 2333 +195: ok 2334 +195: ok 2335 +195: ok 2336 +195: ok 2337 +195: ok 2338 +195: ok 2339 +195: ok 2340 +195: ok 2341 +195: ok 2342 +195: ok 2343 +195: ok 2344 +195: ok 2345 +195: ok 2346 +195: ok 2347 +195: ok 2348 +195: ok 2349 +195: ok 2350 +195: ok 2351 +195: ok 2352 +195: ok 2353 +195: ok 2354 +195: ok 2355 +195: ok 2356 +195: ok 2357 +195: ok 2358 +195: ok 2359 +195: ok 2360 +195: ok 2361 +195: ok 2362 +195: ok 2363 +195: ok 2364 +195: ok 2365 +195: ok 2366 +195: ok 2367 +195: ok 2368 +195: ok 2369 +195: ok 2370 +195: ok 2371 +195: ok 2372 +195: ok 2373 +195: ok 2374 +195: ok 2375 +195: ok 2376 +195: ok 2377 +195: ok 2378 +195: ok 2379 +195: ok 2380 +195: ok 2381 +195: ok 2382 +195: ok 2383 +195: ok 2384 +195: ok 2385 +195: ok 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2600 +195: ok 2601 +195: ok 2602 +195: ok 2603 +195: ok 2604 +195: ok 2605 +195: ok 2606 +195: ok 2607 +195: ok 2608 +195: ok 2609 +195: ok 2610 +195: ok 2611 +195: ok 2612 +195: ok 2613 +195: ok 2614 +195: ok 2615 +195: ok 2616 +195: ok 2617 +195: ok 2618 +195: ok 2619 +195: ok 2620 +195: ok 2621 +195: ok 2622 +195: ok 2623 +195: ok 2624 +195: ok 2625 +195: ok 2626 +195: ok 2627 +195: ok 2628 +195: ok 2629 +195: ok 2630 +195: ok 2631 +195: ok 2632 +195: ok 2633 +195: ok 2634 +195: ok 2635 +195: ok 2636 +195: ok 2637 +195: ok 2638 +195: ok 2639 +195: ok 2640 +195: ok 2641 +195: ok 2642 +195: ok 2643 +195: ok 2644 +195: ok 2645 +195: ok 2646 +195: ok 2647 +195: ok 2648 +195: ok 2649 +195: ok 2650 +195: ok 2651 +195: ok 2652 +195: ok 2653 +195: ok 2654 +195: ok 2655 +195: ok 2656 +195: ok 2657 +195: ok 2658 +195: ok 2659 +195: ok 2660 +195: ok 2661 +195: ok 2662 +195: ok 2663 +195: ok 2664 +195: ok 2665 +195: ok 2666 +195: ok 2667 +195: ok 2668 +195: ok 2669 +195: ok 2670 +195: ok 2671 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2814 +195: ok 2815 +195: ok 2816 +195: ok 2817 +195: ok 2818 +195: ok 2819 +195: ok 2820 +195: ok 2821 +195: ok 2822 +195: ok 2823 +195: ok 2824 +195: ok 2825 +195: ok 2826 +195: ok 2827 +195: ok 2828 +195: ok 2829 +195: ok 2830 +195: ok 2831 +195: ok 2832 +195: ok 2833 +195: ok 2834 +195: ok 2835 +195: ok 2836 +195: ok 2837 +195: ok 2838 +195: ok 2839 +195: ok 2840 +195: ok 2841 +195: ok 2842 +195: ok 2843 +195: ok 2844 +195: ok 2845 +195: ok 2846 +195: ok 2847 +195: ok 2848 +195: ok 2849 +195: ok 2850 +195: ok 2851 +195: ok 2852 +195: ok 2853 +195: ok 2854 +195: ok 2855 +195: ok 2856 +195: ok 2857 +195: ok 2858 +195: ok 2859 +195: ok 2860 +195: ok 2861 +195: ok 2862 +195: ok 2863 +195: ok 2864 +195: ok 2865 +195: ok 2866 +195: ok 2867 +195: ok 2868 +195: ok 2869 +195: ok 2870 +195: ok 2871 +195: ok 2872 +195: ok 2873 +195: ok 2874 +195: ok 2875 +195: ok 2876 +195: ok 2877 +195: ok 2878 +195: ok 2879 +195: ok 2880 +195: ok 2881 +195: ok 2882 +195: ok 2883 +195: ok 2884 +195: ok 2885 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3028 +195: ok 3029 +195: ok 3030 +195: ok 3031 +195: ok 3032 +195: ok 3033 +195: ok 3034 +195: ok 3035 +195: ok 3036 +195: ok 3037 +195: ok 3038 +195: ok 3039 +195: ok 3040 +195: ok 3041 +195: ok 3042 +195: ok 3043 +195: ok 3044 +195: ok 3045 +195: ok 3046 +195: ok 3047 +195: ok 3048 +195: ok 3049 +195: ok 3050 +195: ok 3051 +195: ok 3052 +195: ok 3053 +195: ok 3054 +195: ok 3055 +195: ok 3056 +195: ok 3057 +195: ok 3058 +195: ok 3059 +195: ok 3060 +195: ok 3061 +195: ok 3062 +195: ok 3063 +195: ok 3064 +195: ok 3065 +195: ok 3066 +195: ok 3067 +195: ok 3068 +195: ok 3069 +195: ok 3070 +195: ok 3071 +195: ok 3072 +195: ok 3073 +195: ok 3074 +195: ok 3075 +195: ok 3076 +195: ok 3077 +195: ok 3078 +195: ok 3079 +195: ok 3080 +195: ok 3081 +195: ok 3082 +195: ok 3083 +195: ok 3084 +195: ok 3085 +195: ok 3086 +195: ok 3087 +195: ok 3088 +195: ok 3089 +195: ok 3090 +195: ok 3091 +195: ok 3092 +195: ok 3093 +195: ok 3094 +195: ok 3095 +195: ok 3096 +195: ok 3097 +195: ok 3098 +195: ok 3099 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3242 +195: ok 3243 +195: ok 3244 +195: ok 3245 +195: ok 3246 +195: ok 3247 +195: ok 3248 +195: ok 3249 +195: ok 3250 +195: ok 3251 +195: ok 3252 +195: ok 3253 +195: ok 3254 +195: ok 3255 +195: ok 3256 +195: ok 3257 +195: ok 3258 +195: ok 3259 +195: ok 3260 +195: ok 3261 +195: ok 3262 +195: ok 3263 +195: ok 3264 +195: ok 3265 +195: ok 3266 +195: ok 3267 +195: ok 3268 +195: ok 3269 +195: ok 3270 +195: ok 3271 +195: ok 3272 +195: ok 3273 +195: ok 3274 +195: ok 3275 +195: ok 3276 +195: ok 3277 +195: ok 3278 +195: ok 3279 +195: ok 3280 +195: ok 3281 +195: ok 3282 +195: ok 3283 +195: ok 3284 +195: ok 3285 +195: ok 3286 +195: ok 3287 +195: ok 3288 +195: ok 3289 +195: ok 3290 +195: ok 3291 +195: ok 3292 +195: ok 3293 +195: ok 3294 +195: ok 3295 +195: ok 3296 +195: ok 3297 +195: ok 3298 +195: ok 3299 +195: ok 3300 +195: ok 3301 +195: ok 3302 +195: ok 3303 +195: ok 3304 +195: ok 3305 +195: ok 3306 +195: ok 3307 +195: ok 3308 +195: ok 3309 +195: ok 3310 +195: ok 3311 +195: ok 3312 +195: ok 3313 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3456 +195: ok 3457 +195: ok 3458 +195: ok 3459 +195: ok 3460 +195: ok 3461 +195: ok 3462 +195: ok 3463 +195: ok 3464 +195: ok 3465 +195: ok 3466 +195: ok 3467 +195: ok 3468 +195: ok 3469 +195: ok 3470 +195: ok 3471 +195: ok 3472 +195: ok 3473 +195: ok 3474 +195: ok 3475 +195: ok 3476 +195: ok 3477 +195: ok 3478 +195: ok 3479 +195: ok 3480 +195: ok 3481 +195: ok 3482 +195: ok 3483 +195: ok 3484 +195: ok 3485 +195: ok 3486 +195: ok 3487 +195: ok 3488 +195: ok 3489 +195: ok 3490 +195: ok 3491 +195: ok 3492 +195: ok 3493 +195: ok 3494 +195: ok 3495 +195: ok 3496 +195: ok 3497 +195: ok 3498 +195: ok 3499 +195: ok 3500 +195: ok 3501 +195: ok 3502 +195: ok 3503 +195: ok 3504 +195: ok 3505 +195: ok 3506 +195: ok 3507 +195: ok 3508 +195: ok 3509 +195: ok 3510 +195: ok 3511 +195: ok 3512 +195: ok 3513 +195: ok 3514 +195: ok 3515 +195: ok 3516 +195: ok 3517 +195: ok 3518 +195: ok 3519 +195: ok 3520 +195: ok 3521 +195: ok 3522 +195: ok 3523 +195: ok 3524 +195: ok 3525 +195: ok 3526 +195: ok 3527 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3670 +195: ok 3671 +195: ok 3672 +195: ok 3673 +195: ok 3674 +195: ok 3675 +195: ok 3676 +195: ok 3677 +195: ok 3678 +195: ok 3679 +195: ok 3680 +195: ok 3681 +195: ok 3682 +195: ok 3683 +195: ok 3684 +195: ok 3685 +195: ok 3686 +195: ok 3687 +195: ok 3688 +195: ok 3689 +195: ok 3690 +195: ok 3691 +195: ok 3692 +195: ok 3693 +195: ok 3694 +195: ok 3695 +195: ok 3696 +195: ok 3697 +195: ok 3698 +195: ok 3699 +195: ok 3700 +195: ok 3701 +195: ok 3702 +195: ok 3703 +195: ok 3704 +195: ok 3705 +195: ok 3706 +195: ok 3707 +195: ok 3708 +195: ok 3709 +195: ok 3710 +195: ok 3711 +195: ok 3712 +195: ok 3713 +195: ok 3714 +195: ok 3715 +195: ok 3716 +195: ok 3717 +195: ok 3718 +195: ok 3719 +195: ok 3720 +195: ok 3721 +195: ok 3722 +195: ok 3723 +195: ok 3724 +195: ok 3725 +195: ok 3726 +195: ok 3727 +195: ok 3728 +195: ok 3729 +195: ok 3730 +195: ok 3731 +195: ok 3732 +195: ok 3733 +195: ok 3734 +195: ok 3735 +195: ok 3736 +195: ok 3737 +195: ok 3738 +195: ok 3739 +195: ok 3740 +195: ok 3741 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3884 +195: ok 3885 +195: ok 3886 +195: ok 3887 +195: ok 3888 +195: ok 3889 +195: ok 3890 +195: ok 3891 +195: ok 3892 +195: ok 3893 +195: ok 3894 +195: ok 3895 +195: ok 3896 +195: ok 3897 +195: ok 3898 +195: ok 3899 +195: ok 3900 +195: ok 3901 +195: ok 3902 +195: ok 3903 +195: ok 3904 +195: ok 3905 +195: ok 3906 +195: ok 3907 +195: ok 3908 +195: ok 3909 +195: ok 3910 +195: ok 3911 +195: ok 3912 +195: ok 3913 +195: ok 3914 +195: ok 3915 +195: ok 3916 +195: ok 3917 +195: ok 3918 +195: ok 3919 +195: ok 3920 +195: ok 3921 +195: ok 3922 +195: ok 3923 +195: ok 3924 +195: ok 3925 +195: ok 3926 +195: ok 3927 +195: ok 3928 +195: ok 3929 +195: ok 3930 +195: ok 3931 +195: ok 3932 +195: ok 3933 +195: ok 3934 +195: ok 3935 +195: ok 3936 +195: ok 3937 +195: ok 3938 +195: ok 3939 +195: ok 3940 +195: ok 3941 +195: ok 3942 +195: ok 3943 +195: ok 3944 +195: ok 3945 +195: ok 3946 +195: ok 3947 +195: ok 3948 +195: ok 3949 +195: ok 3950 +195: ok 3951 +195: ok 3952 +195: ok 3953 +195: ok 3954 +195: ok 3955 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4098 +195: ok 4099 +195: ok 4100 +195: ok 4101 +195: ok 4102 +195: ok 4103 +195: ok 4104 +195: ok 4105 +195: ok 4106 +195: ok 4107 +195: ok 4108 +195: ok 4109 +195: ok 4110 +195: ok 4111 +195: ok 4112 +195: ok 4113 +195: ok 4114 +195: ok 4115 +195: ok 4116 +195: ok 4117 +195: ok 4118 +195: ok 4119 +195: ok 4120 +195: ok 4121 +195: ok 4122 +195: ok 4123 +195: ok 4124 +195: ok 4125 +195: ok 4126 +195: ok 4127 +195: ok 4128 +195: ok 4129 +195: ok 4130 +195: ok 4131 +195: ok 4132 +195: ok 4133 +195: ok 4134 +195: ok 4135 +195: ok 4136 +195: ok 4137 +195: ok 4138 +195: ok 4139 +195: ok 4140 +195: ok 4141 +195: ok 4142 +195: ok 4143 +195: ok 4144 +195: ok 4145 +195: ok 4146 +195: ok 4147 +195: ok 4148 +195: ok 4149 +195: ok 4150 +195: ok 4151 +195: ok 4152 +195: ok 4153 +195: ok 4154 +195: ok 4155 +195: ok 4156 +195: ok 4157 +195: ok 4158 +195: ok 4159 +195: ok 4160 +195: ok 4161 +195: ok 4162 +195: ok 4163 +195: ok 4164 +195: ok 4165 +195: ok 4166 +195: ok 4167 +195: ok 4168 +195: ok 4169 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4312 +195: ok 4313 +195: ok 4314 +195: ok 4315 +195: ok 4316 +195: ok 4317 +195: ok 4318 +195: ok 4319 +195: ok 4320 +195: ok 4321 +195: ok 4322 +195: ok 4323 +195: ok 4324 +195: ok 4325 +195: ok 4326 +195: ok 4327 +195: ok 4328 +195: ok 4329 +195: ok 4330 +195: ok 4331 +195: ok 4332 +195: ok 4333 +195: ok 4334 +195: ok 4335 +195: ok 4336 +195: ok 4337 +195: ok 4338 +195: ok 4339 +195: ok 4340 +195: ok 4341 +195: ok 4342 +195: ok 4343 +195: ok 4344 +195: ok 4345 +195: ok 4346 +195: ok 4347 +195: ok 4348 +195: ok 4349 +195: ok 4350 +195: ok 4351 +195: ok 4352 +195: ok 4353 +195: ok 4354 +195: ok 4355 +195: ok 4356 +195: ok 4357 +195: ok 4358 +195: ok 4359 +195: ok 4360 +195: ok 4361 +195: ok 4362 +195: ok 4363 +195: ok 4364 +195: ok 4365 +195: ok 4366 +195: ok 4367 +195: ok 4368 +195: ok 4369 +195: ok 4370 +195: ok 4371 +195: ok 4372 +195: ok 4373 +195: ok 4374 +195: ok 4375 +195: ok 4376 +195: ok 4377 +195: ok 4378 +195: ok 4379 +195: ok 4380 +195: ok 4381 +195: ok 4382 +195: ok 4383 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4526 +195: ok 4527 +195: ok 4528 +195: ok 4529 +195: ok 4530 +195: ok 4531 +195: ok 4532 +195: ok 4533 +195: ok 4534 +195: ok 4535 +195: ok 4536 +195: ok 4537 +195: ok 4538 +195: ok 4539 +195: ok 4540 +195: ok 4541 +195: ok 4542 +195: ok 4543 +195: ok 4544 +195: ok 4545 +195: ok 4546 +195: ok 4547 +195: ok 4548 +195: ok 4549 +195: ok 4550 +195: ok 4551 +195: ok 4552 +195: ok 4553 +195: ok 4554 +195: ok 4555 +195: ok 4556 +195: ok 4557 +195: ok 4558 +195: ok 4559 +195: ok 4560 +195: ok 4561 +195: ok 4562 +195: ok 4563 +195: ok 4564 +195: ok 4565 +195: ok 4566 +195: ok 4567 +195: ok 4568 +195: ok 4569 +195: ok 4570 +195: ok 4571 +195: ok 4572 +195: ok 4573 +195: ok 4574 +195: ok 4575 +195: ok 4576 +195: ok 4577 +195: ok 4578 +195: ok 4579 +195: ok 4580 +195: ok 4581 +195: ok 4582 +195: ok 4583 +195: ok 4584 +195: ok 4585 +195: ok 4586 +195: ok 4587 +195: ok 4588 +195: ok 4589 +195: ok 4590 +195: ok 4591 +195: ok 4592 +195: ok 4593 +195: ok 4594 +195: ok 4595 +195: ok 4596 +195: ok 4597 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4740 +195: ok 4741 +195: ok 4742 +195: ok 4743 +195: ok 4744 +195: ok 4745 +195: ok 4746 +195: ok 4747 +195: ok 4748 +195: ok 4749 +195: ok 4750 +195: ok 4751 +195: ok 4752 +195: ok 4753 +195: ok 4754 +195: ok 4755 +195: ok 4756 +195: ok 4757 +195: ok 4758 +195: ok 4759 +195: ok 4760 +195: ok 4761 +195: ok 4762 +195: ok 4763 +195: ok 4764 +195: ok 4765 +195: ok 4766 +195: ok 4767 +195: ok 4768 +195: ok 4769 +195: ok 4770 +195: ok 4771 +195: ok 4772 +195: ok 4773 +195: ok 4774 +195: ok 4775 +195: ok 4776 +195: ok 4777 +195: ok 4778 +195: ok 4779 +195: ok 4780 +195: ok 4781 +195: ok 4782 +195: ok 4783 +195: ok 4784 +195: ok 4785 +195: ok 4786 +195: ok 4787 +195: ok 4788 +195: ok 4789 +195: ok 4790 +195: ok 4791 +195: ok 4792 +195: ok 4793 +195: ok 4794 +195: ok 4795 +195: ok 4796 +195: ok 4797 +195: ok 4798 +195: ok 4799 +195: ok 4800 +195: ok 4801 +195: ok 4802 +195: ok 4803 +195: ok 4804 +195: ok 4805 +195: ok 4806 +195: ok 4807 +195: ok 4808 +195: ok 4809 +195: ok 4810 +195: ok 4811 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7522 +195: ok 7523 +195: ok 7524 +195: ok 7525 +195: ok 7526 +195: ok 7527 +195: ok 7528 +195: ok 7529 +195: ok 7530 +195: ok 7531 +195: ok 7532 +195: ok 7533 +195: ok 7534 +195: ok 7535 +195: ok 7536 +195: ok 7537 +195: ok 7538 +195: ok 7539 +195: ok 7540 +195: ok 7541 +195: ok 7542 +195: ok 7543 +195: ok 7544 +195: ok 7545 +195: ok 7546 +195: ok 7547 +195: ok 7548 +195: ok 7549 +195: ok 7550 +195: ok 7551 +195: ok 7552 +195: ok 7553 +195: ok 7554 +195: ok 7555 +195: ok 7556 +195: ok 7557 +195: ok 7558 +195: ok 7559 +195: ok 7560 +195: ok 7561 +195: ok 7562 +195: ok 7563 +195: ok 7564 +195: ok 7565 +195: ok 7566 +195: ok 7567 +195: ok 7568 +195: ok 7569 +195: ok 7570 +195: ok 7571 +195: ok 7572 +195: ok 7573 +195: ok 7574 +195: ok 7575 +195: ok 7576 +195: ok 7577 +195: ok 7578 +195: ok 7579 +195: ok 7580 +195: ok 7581 +195: ok 7582 +195: ok 7583 +195: ok 7584 +195: ok 7585 +195: ok 7586 +195: ok 7587 +195: ok 7588 +195: ok 7589 +195: ok 7590 +195: ok 7591 +195: ok 7592 +195: ok 7593 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7736 +195: ok 7737 +195: ok 7738 +195: ok 7739 +195: ok 7740 +195: ok 7741 +195: ok 7742 +195: ok 7743 +195: ok 7744 +195: ok 7745 +195: ok 7746 +195: ok 7747 +195: ok 7748 +195: ok 7749 +195: ok 7750 +195: ok 7751 +195: ok 7752 +195: ok 7753 +195: ok 7754 +195: ok 7755 +195: ok 7756 +195: ok 7757 +195: ok 7758 +195: ok 7759 +195: ok 7760 +195: ok 7761 +195: ok 7762 +195: ok 7763 +195: ok 7764 +195: ok 7765 +195: ok 7766 +195: ok 7767 +195: ok 7768 +195: ok 7769 +195: ok 7770 +195: ok 7771 +195: ok 7772 +195: ok 7773 +195: ok 7774 +195: ok 7775 +195: ok 7776 +195: ok 7777 +195: ok 7778 +195: ok 7779 +195: ok 7780 +195: ok 7781 +195: ok 7782 +195: ok 7783 +195: ok 7784 +195: ok 7785 +195: ok 7786 +195: ok 7787 +195: ok 7788 +195: ok 7789 +195: ok 7790 +195: ok 7791 +195: ok 7792 +195: ok 7793 +195: ok 7794 +195: ok 7795 +195: ok 7796 +195: ok 7797 +195: ok 7798 +195: ok 7799 +195: ok 7800 +195: ok 7801 +195: ok 7802 +195: ok 7803 +195: ok 7804 +195: ok 7805 +195: ok 7806 +195: ok 7807 +195: ok 7808 +195: ok 7809 +195: ok 7810 +195: ok 7811 +195: ok 7812 +195: ok 7813 +195: ok 7814 +195: ok 7815 +195: ok 7816 +195: ok 7817 +195: ok 7818 +196: # math: repeating each test 1000 times +196: # Testing MMFF94 Force Field... +196: # math: entering testInversion +196: ok 1 +196: ok 2 +196: ok 3 +196: ok 4 +196: ok 5 +196: ok 6 +196: ok 7 +196: ok 8 +196: ok 9 +196: ok 10 +196: ok 11 +196: ok 12 +196: ok 13 +196: ok 14 +196: ok 15 +196: ok 16 +196: ok 17 +196: ok 18 +196: ok 19 +196: ok 20 +196: ok 21 +196: ok 22 +196: ok 23 +196: ok 24 +196: ok 25 +196: ok 26 +196: ok 27 +196: ok 28 +196: ok 29 +196: ok 30 +196: ok 31 +196: ok 32 +196: ok 33 +196: ok 34 +196: ok 35 +196: ok 36 +196: ok 37 +196: ok 38 +196: ok 39 +196: ok 40 +196: ok 41 +196: ok 42 +196: ok 43 +196: ok 44 +196: ok 45 +196: ok 46 +196: ok 47 +196: ok 48 +196: ok 49 +196: ok 50 +196: ok 51 +196: ok 52 +196: ok 53 +196: ok 54 +196: ok 55 +196: ok 56 +196: ok 57 +196: ok 58 +196: ok 59 +196: ok 60 +196: ok 61 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141 +196: ok 142 +196: ok 143 +196: ok 144 +196: ok 145 +196: ok 146 +196: ok 147 +196: ok 148 +196: ok 149 +196: ok 150 +196: ok 151 +196: ok 152 +196: ok 153 +196: ok 154 +196: ok 155 +196: ok 156 +196: ok 157 +196: ok 158 +196: ok 159 +196: ok 160 +196: ok 161 +196: ok 162 +196: ok 163 +196: ok 164 +196: ok 165 +196: ok 166 +196: ok 167 +196: ok 168 +196: ok 169 +196: ok 170 +196: ok 171 +196: ok 172 +196: ok 173 +196: ok 174 +196: ok 175 +196: ok 176 +196: ok 177 +196: ok 178 +196: ok 179 +196: ok 180 +196: ok 181 +196: ok 182 +196: ok 183 +196: ok 184 +196: ok 185 +196: ok 186 +196: ok 187 +196: ok 188 +196: ok 189 +196: ok 190 +196: ok 191 +196: ok 192 +196: ok 193 +196: ok 194 +196: ok 195 +196: ok 196 +196: ok 197 +196: ok 198 +196: ok 199 +196: ok 200 +196: ok 201 +196: ok 202 +196: ok 203 +196: ok 204 +196: ok 205 +196: ok 206 +196: ok 207 +196: ok 208 +196: ok 209 +196: ok 210 +196: ok 211 +196: ok 212 +196: ok 213 +196: ok 214 +196: ok 215 +196: ok 216 +196: ok 217 +196: ok 218 +196: ok 219 +196: ok 220 +196: ok 221 +196: ok 222 +196: ok 223 +196: ok 224 +196: ok 225 +196: ok 226 +196: ok 227 +196: ok 228 +196: ok 229 +196: ok 230 +196: ok 231 +196: ok 232 +196: ok 233 +196: ok 234 +196: ok 235 +196: ok 236 +196: ok 237 +196: ok 238 +196: ok 239 +196: ok 240 +196: ok 241 +196: ok 242 +196: ok 243 +196: ok 244 +196: ok 245 +196: ok 246 +196: ok 247 +196: ok 248 +196: ok 249 +196: ok 250 +196: ok 251 +196: ok 252 +196: ok 253 +196: ok 254 +196: ok 255 +196: ok 256 +196: ok 257 +196: ok 258 +196: ok 259 +196: ok 260 +196: ok 261 +196: ok 262 +196: ok 263 +196: ok 264 +196: ok 265 +196: ok 266 +196: ok 267 +196: ok 268 +196: ok 269 +196: ok 270 +196: ok 271 +196: ok 272 +196: ok 273 +196: ok 274 +196: ok 275 +196: ok 276 +196: ok 277 +196: ok 278 +196: ok 279 +196: ok 280 +196: ok 281 +196: ok 282 +196: ok 283 +196: ok 284 +196: ok 285 +196: ok 286 +196: ok 287 +196: ok 288 +196: ok 289 +196: ok 290 +196: ok 291 +196: ok 292 +196: ok 293 +196: ok 294 +196: ok 295 +196: ok 296 +196: ok 297 +196: ok 298 +196: ok 299 +196: ok 300 +196: ok 301 +196: ok 302 +196: ok 303 +196: ok 304 +196: ok 305 +196: ok 306 +196: ok 307 +196: ok 308 +196: ok 309 +196: ok 310 +196: ok 311 +196: ok 312 +196: ok 313 +196: ok 314 +196: ok 315 +196: ok 316 +196: ok 317 +196: ok 318 +196: ok 319 +196: ok 320 +196: ok 321 +196: ok 322 +196: ok 323 +196: ok 324 +196: ok 325 +196: ok 326 +196: ok 327 +196: ok 328 +196: ok 329 +196: ok 330 +196: ok 331 +196: ok 332 +196: ok 333 +196: ok 334 +196: ok 335 +196: ok 336 +196: ok 337 +196: ok 338 +196: ok 339 +196: ok 340 +196: ok 341 +196: ok 342 +196: ok 343 +196: ok 344 +196: ok 345 +196: ok 346 +196: ok 347 +196: ok 348 +196: ok 349 +196: ok 350 +196: ok 351 +196: ok 352 +196: ok 353 +196: ok 354 +196: ok 355 +196: ok 356 +196: ok 357 +196: ok 358 +196: ok 359 +196: ok 360 +196: ok 361 +196: ok 362 +196: ok 363 +196: ok 364 +196: ok 365 +196: ok 366 +196: ok 367 +196: ok 368 +196: ok 369 +196: ok 370 +196: ok 371 +196: ok 372 +196: ok 373 +196: ok 374 +196: ok 375 +196: ok 376 +196: ok 377 +196: ok 378 +196: ok 379 +196: ok 380 +196: ok 381 +196: ok 382 +196: ok 383 +196: ok 384 +196: ok 385 +196: ok 386 +196: ok 387 +196: ok 388 +196: ok 389 +196: ok 390 +196: ok 391 +196: ok 392 +196: ok 393 +196: ok 394 +196: ok 395 +196: ok 396 +196: ok 397 +196: ok 398 +196: ok 399 +196: ok 400 +196: ok 401 +196: ok 402 +196: ok 403 +196: ok 404 +196: ok 405 +196: ok 406 +196: ok 407 +196: ok 408 +196: ok 409 +196: ok 410 +196: ok 411 +196: ok 412 +196: ok 413 +196: ok 414 +196: ok 415 +196: ok 416 +196: ok 417 +196: ok 418 +196: ok 419 +196: ok 420 +196: ok 421 +196: ok 422 +196: ok 423 +196: ok 424 +196: ok 425 +196: ok 426 +196: ok 427 +196: ok 428 +196: ok 429 +196: ok 430 +196: ok 431 +196: ok 432 +196: ok 433 +196: ok 434 +196: ok 435 +196: ok 436 +196: ok 437 +196: ok 438 +196: ok 439 +196: ok 440 +196: ok 441 +196: ok 442 +196: ok 443 +196: ok 444 +196: ok 445 +196: ok 446 +196: ok 447 +196: ok 448 +196: ok 449 +196: ok 450 +196: ok 451 +196: ok 452 +196: ok 453 +196: ok 454 +196: ok 455 +196: ok 456 +196: ok 457 +196: ok 458 +196: ok 459 +196: ok 460 +196: ok 461 +196: ok 462 +196: ok 463 +196: ok 464 +196: ok 465 +196: ok 466 +196: ok 467 +196: ok 468 +196: ok 469 +196: ok 470 +196: ok 471 +196: ok 472 +196: ok 473 +196: ok 474 +196: ok 475 +196: ok 476 +196: ok 477 +196: ok 478 +196: ok 479 +196: ok 480 +196: ok 481 +196: ok 482 +196: ok 483 +196: ok 484 +196: ok 485 +196: ok 486 +196: ok 487 +196: ok 488 +196: ok 489 +196: ok 490 +196: ok 491 +196: ok 492 +196: ok 493 +196: ok 494 +196: ok 495 +196: ok 496 +196: ok 497 +196: ok 498 +196: ok 499 +196: ok 500 +196: ok 501 +196: ok 502 +196: ok 503 +196: ok 504 +196: ok 505 +196: ok 506 +196: ok 507 +196: ok 508 +196: ok 509 +196: ok 510 +196: ok 511 +196: ok 512 +196: ok 513 +196: ok 514 +196: ok 515 +196: ok 516 +196: ok 517 +196: ok 518 +196: ok 519 +196: ok 520 +196: ok 521 +196: ok 522 +196: ok 523 +196: ok 524 +196: ok 525 +196: ok 526 +196: ok 527 +196: ok 528 +196: ok 529 +196: ok 530 +196: ok 531 +196: ok 532 +196: ok 533 +196: ok 534 +196: ok 535 +196: ok 536 +196: ok 537 +196: ok 538 +196: ok 539 +196: ok 540 +196: ok 541 +196: ok 542 +196: ok 543 +196: ok 544 +196: ok 545 +196: ok 546 +196: ok 547 +196: ok 548 +196: ok 549 +196: ok 550 +196: ok 551 +196: ok 552 +196: ok 553 +196: ok 554 +196: ok 555 +196: ok 556 +196: ok 557 +196: ok 558 +196: ok 559 +196: ok 560 +196: ok 561 +196: ok 562 +196: ok 563 +196: ok 564 +196: ok 565 +196: ok 566 +196: ok 567 +196: ok 568 +196: ok 569 +196: ok 570 +196: ok 571 +196: ok 572 +196: ok 573 +196: ok 574 +196: ok 575 +196: ok 576 +196: ok 577 +196: ok 578 +196: ok 579 +196: ok 580 +196: ok 581 +196: ok 582 +196: ok 583 +196: ok 584 +196: ok 585 +196: ok 586 +196: ok 587 +196: ok 588 +196: ok 589 +196: ok 590 +196: ok 591 +196: ok 592 +196: ok 593 +196: ok 594 +196: ok 595 +196: ok 596 +196: ok 597 +196: ok 598 +196: ok 599 +196: ok 600 +196: ok 601 +196: ok 602 +196: ok 603 +196: ok 604 +196: ok 605 +196: ok 606 +196: ok 607 +196: ok 608 +196: ok 609 +196: ok 610 +196: ok 611 +196: ok 612 +196: ok 613 +196: ok 614 +196: ok 615 +196: ok 616 +196: ok 617 +196: ok 618 +196: ok 619 +196: ok 620 +196: ok 621 +196: ok 622 +196: ok 623 +196: ok 624 +196: ok 625 +196: ok 626 +196: ok 627 +196: ok 628 +196: ok 629 +196: ok 630 +196: ok 631 +196: ok 632 +196: ok 633 +196: ok 634 +196: ok 635 +196: ok 636 +196: ok 637 +196: ok 638 +196: ok 639 +196: ok 640 +196: ok 641 +196: ok 642 +196: ok 643 +196: ok 644 +196: ok 645 +196: ok 646 +196: ok 647 +196: ok 648 +196: ok 649 +196: ok 650 +196: ok 651 +196: ok 652 +196: ok 653 +196: ok 654 +196: ok 655 +196: ok 656 +196: ok 657 +196: ok 658 +196: ok 659 +196: ok 660 +196: ok 661 +196: ok 662 +196: ok 663 +196: ok 664 +196: ok 665 +196: ok 666 +196: ok 667 +196: ok 668 +196: ok 669 +196: ok 670 +196: ok 671 +196: ok 672 +196: ok 673 +196: ok 674 +196: ok 675 +196: ok 676 +196: ok 677 +196: ok 678 +196: ok 679 +196: ok 680 +196: ok 681 +196: ok 682 +196: ok 683 +196: ok 684 +196: ok 685 +196: ok 686 +196: ok 687 +196: ok 688 +196: ok 689 +196: ok 690 +196: ok 691 +196: ok 692 +196: ok 693 +196: ok 694 +196: ok 695 +196: ok 696 +196: ok 697 +196: ok 698 +196: ok 699 +196: ok 700 +196: ok 701 +196: ok 702 +196: ok 703 +196: ok 704 +196: ok 705 +196: ok 706 +196: ok 707 +196: ok 708 +196: ok 709 +196: ok 710 +196: ok 711 +196: ok 712 +196: ok 713 +196: ok 714 +196: ok 715 +196: ok 716 +196: ok 717 +196: ok 718 +196: ok 719 +196: ok 720 +196: ok 721 +196: ok 722 +196: ok 723 +196: ok 724 +196: ok 725 +196: ok 726 +196: ok 727 +196: ok 728 +196: ok 729 +196: ok 730 +196: ok 731 +196: ok 732 +196: ok 733 +196: ok 734 +196: ok 735 +196: ok 736 +196: ok 737 +196: ok 738 +196: ok 739 +196: ok 740 +196: ok 741 +196: ok 742 +196: ok 743 +196: ok 744 +196: ok 745 +196: ok 746 +196: ok 747 +196: ok 748 +196: ok 749 +196: ok 750 +196: ok 751 +196: ok 752 +196: ok 753 +196: ok 754 +196: ok 755 +196: ok 756 +196: ok 757 +196: ok 758 +196: ok 759 +196: ok 760 +196: ok 761 +196: ok 762 +196: ok 763 +196: ok 764 +196: ok 765 +196: ok 766 +196: ok 767 +196: ok 768 +196: ok 769 +196: ok 770 +196: ok 771 +196: ok 772 +196: ok 773 +196: ok 774 +196: ok 775 +196: ok 776 +196: ok 777 +196: ok 778 +196: ok 779 +196: ok 780 +196: ok 781 +196: ok 782 +196: ok 783 +196: ok 784 +196: ok 785 +196: ok 786 +196: ok 787 +196: ok 788 +196: ok 789 +196: ok 790 +196: ok 791 +196: ok 792 +196: ok 793 +196: ok 794 +196: ok 795 +196: ok 796 +196: ok 797 +196: ok 798 +196: ok 799 +196: ok 800 +196: ok 801 +196: ok 802 +196: ok 803 +196: ok 804 +196: ok 805 +196: ok 806 +196: ok 807 +196: ok 808 +196: ok 809 +196: ok 810 +196: ok 811 +196: ok 812 +196: ok 813 +196: ok 814 +196: ok 815 +196: ok 816 +196: ok 817 +196: ok 818 +196: ok 819 +196: ok 820 +196: ok 821 +196: ok 822 +196: ok 823 +196: ok 824 +196: ok 825 +196: ok 826 +196: ok 827 +196: ok 828 +196: ok 829 +196: ok 830 +196: ok 831 +196: ok 832 +196: ok 833 +196: ok 834 +196: ok 835 +196: ok 836 +196: ok 837 +196: ok 838 +196: ok 839 +196: ok 840 +196: ok 841 +196: ok 842 +196: ok 843 +196: ok 844 +196: ok 845 +196: ok 846 +196: ok 847 +196: ok 848 +196: ok 849 +196: ok 850 +196: ok 851 +196: ok 852 +196: ok 853 +196: ok 854 +196: ok 855 +196: ok 856 +196: ok 857 +196: ok 858 +196: ok 859 +196: ok 860 +196: ok 861 +196: ok 862 +196: ok 863 +196: ok 864 +196: ok 865 +196: ok 866 +196: ok 867 +196: ok 868 +196: ok 869 +196: ok 870 +196: ok 871 +196: ok 872 +196: ok 873 +196: ok 874 +196: ok 875 +196: ok 876 +196: ok 877 +196: ok 878 +196: ok 879 +196: ok 880 +196: ok 881 +196: ok 882 +196: ok 883 +196: ok 884 +196: ok 885 +196: ok 886 +196: ok 887 +196: ok 888 +196: ok 889 +196: ok 890 +196: ok 891 +196: ok 892 +196: ok 893 +196: ok 894 +196: ok 895 +196: ok 896 +196: ok 897 +196: ok 898 +196: ok 899 +196: ok 900 +196: ok 901 +196: ok 902 +196: ok 903 +196: ok 904 +196: ok 905 +196: ok 906 +196: ok 907 +196: ok 908 +196: ok 909 +196: ok 910 +196: ok 911 +196: ok 912 +196: ok 913 +196: ok 914 +196: ok 915 +196: ok 916 +196: ok 917 +196: ok 918 +196: ok 919 +196: ok 920 +196: ok 921 +196: ok 922 +196: ok 923 +196: ok 924 +196: ok 925 +196: ok 926 +196: ok 927 +196: ok 928 +196: ok 929 +196: ok 930 +196: ok 931 +196: ok 932 +196: ok 933 +196: ok 934 +196: ok 935 +196: ok 936 +196: ok 937 +196: ok 938 +196: ok 939 +196: ok 940 +196: ok 941 +196: ok 942 +196: ok 943 +196: ok 944 +196: ok 945 +196: ok 946 +196: ok 947 +196: ok 948 +196: ok 949 +196: ok 950 +196: ok 951 +196: ok 952 +196: ok 953 +196: ok 954 +196: ok 955 +196: ok 956 +196: ok 957 +196: ok 958 +196: ok 959 +196: ok 960 +196: ok 961 +196: ok 962 +196: ok 963 +196: ok 964 +196: ok 965 +196: ok 966 +196: ok 967 +196: ok 968 +196: ok 969 +196: ok 970 +196: ok 971 +196: ok 972 +196: ok 973 +196: ok 974 +196: ok 975 +196: ok 976 +196: ok 977 +196: ok 978 +196: ok 979 +196: ok 980 +196: ok 981 +196: ok 982 +196: ok 983 +196: ok 984 +196: ok 985 +196: ok 986 +196: ok 987 +196: ok 988 +196: ok 989 +196: ok 990 +196: ok 991 +196: ok 992 +196: ok 993 +196: ok 994 +196: ok 995 +196: ok 996 +196: ok 997 +196: ok 998 +196: ok 999 +196: ok 1000 +196: # math: passed testInversion +196: 1..1000 +196: # math: all tests are successful +197: # math: repeating each test 1000 times +197: # Testing MMFF94 Force Field... +197: # math: entering testEigenvalues +197: ok 1 +197: ok 2 +197: ok 3 +197: ok 4 +197: ok 5 +197: ok 6 +197: ok 7 +197: ok 8 +197: ok 9 +197: ok 10 +197: ok 11 +197: ok 12 +197: ok 13 +197: ok 14 +197: ok 15 +197: ok 16 +197: ok 17 +197: ok 18 +197: ok 19 +197: ok 20 +197: ok 21 +197: ok 22 +197: ok 23 +197: ok 24 +197: ok 25 +197: ok 26 +197: ok 27 +197: ok 28 +197: ok 29 +197: ok 30 +197: ok 31 +197: ok 32 +197: ok 33 +197: ok 34 +197: ok 35 +197: ok 36 +197: ok 37 +197: ok 38 +197: ok 39 +197: ok 40 +197: ok 41 +197: ok 42 +197: ok 43 +197: ok 44 +197: ok 45 +197: ok 46 +197: ok 47 +197: ok 48 +197: ok 49 +197: ok 50 +197: ok 51 +197: ok 52 +197: ok 53 +197: ok 54 +197: ok 55 +197: ok 56 +197: ok 57 +197: ok 58 +197: ok 59 +197: ok 60 +197: ok 61 +197: ok 62 +197: ok 63 +197: ok 64 +197: ok 65 +197: ok 66 +197: ok 67 +197: ok 68 +197: ok 69 +197: ok 70 +197: ok 71 +197: ok 72 +197: ok 73 +197: ok 74 +197: ok 75 +197: ok 76 +197: ok 77 +197: ok 78 +197: ok 79 +197: ok 80 +197: ok 81 +197: ok 82 +197: ok 83 +197: ok 84 +197: ok 85 +197: ok 86 +197: ok 87 +197: ok 88 +197: ok 89 +197: ok 90 +197: ok 91 +197: ok 92 +197: ok 93 +197: ok 94 +197: ok 95 +197: ok 96 +197: ok 97 +197: ok 98 +197: ok 99 +197: ok 100 +197: ok 101 +197: ok 102 +197: ok 103 +197: ok 104 +197: ok 105 +197: ok 106 +197: ok 107 +197: ok 108 +197: ok 109 +197: ok 110 +197: ok 111 +197: ok 112 +197: ok 113 +197: ok 114 +197: ok 115 +197: ok 116 +197: ok 117 +197: ok 118 +197: ok 119 +197: ok 120 +197: ok 121 +197: ok 122 +197: ok 123 +197: ok 124 +197: ok 125 +197: ok 126 +197: ok 127 +197: ok 128 +197: ok 129 +197: ok 130 +197: ok 131 +197: ok 132 +197: ok 133 +197: ok 134 +197: ok 135 +197: ok 136 +197: ok 137 +197: ok 138 +197: ok 139 +197: ok 140 +197: ok 141 +197: ok 142 +197: ok 143 +197: ok 144 +197: ok 145 +197: ok 146 +197: ok 147 +197: ok 148 +197: ok 149 +197: ok 150 +197: ok 151 +197: ok 152 +197: ok 153 +197: ok 154 +197: ok 155 +197: ok 156 +197: ok 157 +197: ok 158 +197: ok 159 +197: ok 160 +197: ok 161 +197: ok 162 +197: ok 163 +197: ok 164 +197: ok 165 +197: ok 166 +197: ok 167 +197: ok 168 +197: ok 169 +197: ok 170 +197: ok 171 +197: ok 172 +197: ok 173 +197: ok 174 +197: ok 175 +197: ok 176 +197: ok 177 +197: ok 178 +197: ok 179 +197: ok 180 +197: ok 181 +197: ok 182 +197: ok 183 +197: ok 184 +197: ok 185 +197: ok 186 +197: ok 187 +197: ok 188 +197: ok 189 +197: ok 190 +197: ok 191 +197: ok 192 +197: ok 193 +197: ok 194 +197: ok 195 +197: ok 196 +197: ok 197 +197: ok 198 +197: ok 199 +197: ok 200 +197: ok 201 +197: ok 202 +197: ok 203 +197: ok 204 +197: ok 205 +197: ok 206 +197: ok 207 +197: ok 208 +197: ok 209 +197: ok 210 +197: ok 211 +197: ok 212 +197: ok 213 +197: ok 214 +197: ok 215 +197: ok 216 +197: ok 217 +197: ok 218 +197: ok 219 +197: ok 220 +197: ok 221 +197: ok 222 +197: ok 223 +197: ok 224 +197: ok 225 +197: ok 226 +197: ok 227 +197: ok 228 +197: ok 229 +197: ok 230 +197: ok 231 +197: ok 232 +197: ok 233 +197: ok 234 +197: ok 235 +197: ok 236 +197: ok 237 +197: ok 238 +197: ok 239 +197: ok 240 +197: ok 241 +197: ok 242 +197: ok 243 +197: ok 244 +197: ok 245 +197: ok 246 +197: ok 247 +197: ok 248 +197: ok 249 +197: ok 250 +197: ok 251 +197: ok 252 +197: ok 253 +197: ok 254 +197: ok 255 +197: ok 256 +197: ok 257 +197: ok 258 +197: ok 259 +197: ok 260 +197: ok 261 +197: ok 262 +197: ok 263 +197: ok 264 +197: ok 265 +197: ok 266 +197: ok 267 +197: ok 268 +197: ok 269 +197: ok 270 +197: ok 271 +197: ok 272 +197: ok 273 +197: ok 274 +197: ok 275 +197: ok 276 +197: ok 277 +197: ok 278 +197: ok 279 +197: ok 280 +197: ok 281 +197: ok 282 +197: ok 283 +197: ok 284 +197: ok 285 +197: ok 286 +197: ok 287 +197: ok 288 +197: ok 289 +197: ok 290 +197: ok 291 +197: ok 292 +197: ok 293 +197: ok 294 +197: ok 295 +197: ok 296 +197: ok 297 +197: ok 298 +197: ok 299 +197: ok 300 +197: ok 301 +197: ok 302 +197: ok 303 +197: ok 304 +197: ok 305 +197: ok 306 +197: ok 307 +197: ok 308 +197: ok 309 +197: ok 310 +197: ok 311 +197: ok 312 +197: ok 313 +197: ok 314 +197: ok 315 +197: ok 316 +197: ok 317 +197: ok 318 +197: ok 319 +197: ok 320 +197: ok 321 +197: ok 322 +197: ok 323 +197: ok 324 +197: ok 325 +197: ok 326 +197: ok 327 +197: ok 328 +197: ok 329 +197: ok 330 +197: ok 331 +197: ok 332 +197: ok 333 +197: ok 334 +197: ok 335 +197: ok 336 +197: ok 337 +197: ok 338 +197: ok 339 +197: ok 340 +197: ok 341 +197: ok 342 +197: ok 343 +197: ok 344 +197: ok 345 +197: ok 346 +197: ok 347 +197: ok 348 +197: ok 349 +197: ok 350 +197: ok 351 +197: ok 352 +197: ok 353 +197: ok 354 +197: ok 355 +197: ok 356 +197: ok 357 +197: ok 358 +197: ok 359 +197: ok 360 +197: ok 361 +197: ok 362 +197: ok 363 +197: ok 364 +197: ok 365 +197: ok 366 +197: ok 367 +197: ok 368 +197: ok 369 +197: ok 370 +197: ok 371 +197: ok 372 +197: ok 373 +197: ok 374 +197: ok 375 +197: ok 376 +197: ok 377 +197: ok 378 +197: ok 379 +197: ok 380 +197: ok 381 +197: ok 382 +197: ok 383 +197: ok 384 +197: ok 385 +197: ok 386 +197: ok 387 +197: ok 388 +197: ok 389 +197: ok 390 +197: ok 391 +197: ok 392 +197: ok 393 +197: ok 394 +197: ok 395 +197: ok 396 +197: ok 397 +197: ok 398 +197: ok 399 +197: ok 400 +197: ok 401 +197: ok 402 +197: ok 403 +197: ok 404 +197: ok 405 +197: ok 406 +197: ok 407 +197: ok 408 +197: ok 409 +197: ok 410 +197: ok 411 +197: ok 412 +197: ok 413 +197: ok 414 +197: ok 415 +197: ok 416 +197: ok 417 +197: ok 418 +197: ok 419 +197: ok 420 +197: ok 421 +197: ok 422 +197: ok 423 +197: ok 424 +197: ok 425 +197: ok 426 +197: ok 427 +197: ok 428 +197: ok 429 +197: ok 430 +197: ok 431 +197: ok 432 +197: ok 433 +197: ok 434 +197: ok 435 +197: ok 436 +197: ok 437 +197: ok 438 +197: ok 439 +197: ok 440 +197: ok 441 +197: ok 442 +197: ok 443 +197: ok 444 +197: ok 445 +197: ok 446 +197: ok 447 +197: ok 448 +197: ok 449 +197: ok 450 +197: ok 451 +197: ok 452 +197: ok 453 +197: ok 454 +197: ok 455 +197: ok 456 +197: ok 457 +197: ok 458 +197: ok 459 +197: ok 460 +197: ok 461 +197: ok 462 +197: ok 463 +197: ok 464 +197: ok 465 +197: ok 466 +197: ok 467 +197: ok 468 +197: ok 469 +197: ok 470 +197: ok 471 +197: ok 472 +197: ok 473 +197: ok 474 +197: ok 475 +197: ok 476 +197: ok 477 +197: ok 478 +197: ok 479 +197: ok 480 +197: ok 481 +197: ok 482 +197: ok 483 +197: ok 484 +197: ok 485 +197: ok 486 +197: ok 487 +197: ok 488 +197: ok 489 +197: ok 490 +197: ok 491 +197: ok 492 +197: ok 493 +197: ok 494 +197: ok 495 +197: ok 496 +197: ok 497 +197: ok 498 +197: ok 499 +197: ok 500 +197: ok 501 +197: ok 502 +197: ok 503 +197: ok 504 +197: ok 505 +197: ok 506 +197: ok 507 +197: ok 508 +197: ok 509 +197: ok 510 +197: ok 511 +197: ok 512 +197: ok 513 +197: ok 514 +197: ok 515 +197: ok 516 +197: ok 517 +197: ok 518 +197: ok 519 +197: ok 520 +197: ok 521 +197: ok 522 +197: ok 523 +197: ok 524 +197: ok 525 +197: ok 526 +197: ok 527 +197: ok 528 +197: ok 529 +197: ok 530 +197: ok 531 +197: ok 532 +197: ok 533 +197: ok 534 +197: ok 535 +197: ok 536 +197: ok 537 +197: ok 538 +197: ok 539 +197: ok 540 +197: ok 541 +197: ok 542 +197: ok 543 +197: ok 544 +197: ok 545 +197: ok 546 +197: ok 547 +197: ok 548 +197: ok 549 +197: ok 550 +197: ok 551 +197: ok 552 +197: ok 553 +197: ok 554 +197: ok 555 +197: ok 556 +197: ok 557 +197: ok 558 +197: ok 559 +197: ok 560 +197: ok 561 +197: ok 562 +197: ok 563 +197: ok 564 +197: ok 565 +197: ok 566 +197: ok 567 +197: ok 568 +197: ok 569 +197: ok 570 +197: ok 571 +197: ok 572 +197: ok 573 +197: ok 574 +197: ok 575 +197: ok 576 +197: ok 577 +197: ok 578 +197: ok 579 +197: ok 580 +197: ok 581 +197: ok 582 +197: ok 583 +197: ok 584 +197: ok 585 +197: ok 586 +197: ok 587 +197: ok 588 +197: ok 589 +197: ok 590 +197: ok 591 +197: ok 592 +197: ok 593 +197: ok 594 +197: ok 595 +197: ok 596 +197: ok 597 +197: ok 598 +197: ok 599 +197: ok 600 +197: ok 601 +197: ok 602 +197: ok 603 +197: ok 604 +197: ok 605 +197: ok 606 +197: ok 607 +197: ok 608 +197: ok 609 +197: ok 610 +197: ok 611 +197: ok 612 +197: ok 613 +197: ok 614 +197: ok 615 +197: ok 616 +197: ok 617 +197: ok 618 +197: ok 619 +197: ok 620 +197: ok 621 +197: ok 622 +197: ok 623 +197: ok 624 +197: ok 625 +197: ok 626 +197: ok 627 +197: ok 628 +197: ok 629 +197: ok 630 +197: ok 631 +197: ok 632 +197: ok 633 +197: ok 634 +197: ok 635 +197: ok 636 +197: ok 637 +197: ok 638 +197: ok 639 +197: ok 640 +197: ok 641 +197: ok 642 +197: ok 643 +197: ok 644 +197: ok 645 +197: ok 646 +197: ok 647 +197: ok 648 +197: ok 649 +197: ok 650 +197: ok 651 +197: ok 652 +197: ok 653 +197: ok 654 +197: ok 655 +197: ok 656 +197: ok 657 +197: ok 658 +197: ok 659 +197: ok 660 +197: ok 661 +197: ok 662 +197: ok 663 +197: ok 664 +197: ok 665 +197: ok 666 +197: ok 667 +197: ok 668 +197: ok 669 +197: ok 670 +197: ok 671 +197: ok 672 +197: ok 673 +197: ok 674 +197: ok 675 +197: ok 676 +197: ok 677 +197: ok 678 +197: ok 679 +197: ok 680 +197: ok 681 +197: ok 682 +197: ok 683 +197: ok 684 +197: ok 685 +197: ok 686 +197: ok 687 +197: ok 688 +197: ok 689 +197: ok 690 +197: ok 691 +197: ok 692 +197: ok 693 +197: ok 694 +197: ok 695 +197: ok 696 +197: ok 697 +197: ok 698 +197: ok 699 +197: ok 700 +197: ok 701 +197: ok 702 +197: ok 703 +197: ok 704 +197: ok 705 +197: ok 706 +197: ok 707 +197: ok 708 +197: ok 709 +197: ok 710 +197: ok 711 +197: ok 712 +197: ok 713 +197: ok 714 +197: ok 715 +197: ok 716 +197: ok 717 +197: ok 718 +197: ok 719 +197: ok 720 +197: ok 721 +197: ok 722 +197: ok 723 +197: ok 724 +197: ok 725 +197: ok 726 +197: ok 727 +197: ok 728 +197: ok 729 +197: ok 730 +197: ok 731 +197: ok 732 +197: ok 733 +197: ok 734 +197: ok 735 +197: ok 736 +197: ok 737 +197: ok 738 +197: ok 739 +197: ok 740 +197: ok 741 +197: ok 742 +197: ok 743 +197: ok 744 +197: ok 745 +197: ok 746 +197: ok 747 +197: ok 748 +197: ok 749 +197: ok 750 +197: ok 751 +197: ok 752 +197: ok 753 +197: ok 754 +197: ok 755 +197: ok 756 +197: ok 757 +197: ok 758 +197: ok 759 +197: ok 760 +197: ok 761 +197: ok 762 +197: ok 763 +197: ok 764 +197: ok 765 +197: ok 766 +197: ok 767 +197: ok 768 +197: ok 769 +197: ok 770 +197: ok 771 +197: ok 772 +197: ok 773 +197: ok 774 +197: ok 775 +197: ok 776 +197: ok 777 +197: ok 778 +197: ok 779 +197: ok 780 +197: ok 781 +197: ok 782 +197: ok 783 +197: ok 784 +197: ok 785 +197: ok 786 +197: ok 787 +197: ok 788 +197: ok 789 +197: ok 790 +197: ok 791 +197: ok 792 +197: ok 793 +197: ok 794 +197: ok 795 +197: ok 796 +197: ok 797 +197: ok 798 +197: ok 799 +197: ok 800 +197: ok 801 +197: ok 802 +197: ok 803 +197: ok 804 +197: ok 805 +197: ok 806 +197: ok 807 +197: ok 808 +197: ok 809 +197: ok 810 +197: ok 811 +197: ok 812 +197: ok 813 +197: ok 814 +197: ok 815 +197: ok 816 +197: ok 817 +197: ok 818 +197: ok 819 +197: ok 820 +197: ok 821 +197: ok 822 +197: ok 823 +197: ok 824 +197: ok 825 +197: ok 826 +197: ok 827 +197: ok 828 +197: ok 829 +197: ok 830 +197: ok 831 +197: ok 832 +197: ok 833 +197: ok 834 +197: ok 835 +197: ok 836 +197: ok 837 +197: ok 838 +197: ok 839 +197: ok 840 +197: ok 841 +197: ok 842 +197: ok 843 +197: ok 844 +197: ok 845 +197: ok 846 +197: ok 847 +197: ok 848 +197: ok 849 +197: ok 850 +197: ok 851 +197: ok 852 +197: ok 853 +197: ok 854 +197: ok 855 +197: ok 856 +197: ok 857 +197: ok 858 +197: ok 859 +197: ok 860 +197: ok 861 +197: ok 862 +197: ok 863 +197: ok 864 +197: ok 865 +197: ok 866 +197: ok 867 +197: ok 868 +197: ok 869 +197: ok 870 +197: ok 871 +197: ok 872 +197: ok 873 +197: ok 874 +197: ok 875 +197: ok 876 +197: ok 877 +197: ok 878 +197: ok 879 +197: ok 880 +197: ok 881 +197: ok 882 +197: ok 883 +197: ok 884 +197: ok 885 +197: ok 886 +197: ok 887 +197: ok 888 +197: ok 889 +197: ok 890 +197: ok 891 +197: ok 892 +197: ok 893 +197: ok 894 +197: ok 895 +197: ok 896 +197: ok 897 +197: ok 898 +197: ok 899 +197: ok 900 +197: ok 901 +197: ok 902 +197: ok 903 +197: ok 904 +197: ok 905 +197: ok 906 +197: ok 907 +197: ok 908 +197: ok 909 +197: ok 910 +197: ok 911 +197: ok 912 +197: ok 913 +197: ok 914 +197: ok 915 +197: ok 916 +197: ok 917 +197: ok 918 +197: ok 919 +197: ok 920 +197: ok 921 +197: ok 922 +197: ok 923 +197: ok 924 +197: ok 925 +197: ok 926 +197: ok 927 +197: ok 928 +197: ok 929 +197: ok 930 +197: ok 931 +197: ok 932 +197: ok 933 +197: ok 934 +197: ok 935 +197: ok 936 +197: ok 937 +197: ok 938 +197: ok 939 +197: ok 940 +197: ok 941 +197: ok 942 +197: ok 943 +197: ok 944 +197: ok 945 +197: ok 946 +197: ok 947 +197: ok 948 +197: ok 949 +197: ok 950 +197: ok 951 +197: ok 952 +197: ok 953 +197: ok 954 +197: ok 955 +197: ok 956 +197: ok 957 +197: ok 958 +197: ok 959 +197: ok 960 +197: ok 961 +197: ok 962 +197: ok 963 +197: ok 964 +197: ok 965 +197: ok 966 +197: ok 967 +197: ok 968 +197: ok 969 +197: ok 970 +197: ok 971 +197: ok 972 +197: ok 973 +197: ok 974 +197: ok 975 +197: ok 976 +197: ok 977 +197: ok 978 +197: ok 979 +197: ok 980 +197: ok 981 +197: ok 982 +197: ok 983 +197: ok 984 +197: ok 985 +197: ok 986 +197: ok 987 +197: ok 988 +197: ok 989 +197: ok 990 +197: ok 991 +197: ok 992 +197: ok 993 +197: ok 994 +197: ok 995 +197: ok 996 +197: ok 997 +197: ok 998 +197: ok 999 +197: ok 1000 +197: ok 1001 +197: ok 1002 +197: ok 1003 +197: ok 1004 +197: ok 1005 +197: ok 1006 +197: ok 1007 +197: ok 1008 +197: ok 1009 +197: ok 1010 +197: ok 1011 +197: ok 1012 +197: ok 1013 +197: ok 1014 +197: ok 1015 +197: ok 1016 +197: ok 1017 +197: ok 1018 +197: ok 1019 +197: ok 1020 +197: ok 1021 +197: ok 1022 +197: ok 1023 +197: ok 1024 +197: ok 1025 +197: ok 1026 +197: ok 1027 +197: ok 1028 +197: ok 1029 +197: ok 1030 +197: ok 1031 +197: ok 1032 +197: ok 1033 +197: ok 1034 +197: ok 1035 +197: ok 1036 +197: ok 1037 +197: ok 1038 +197: ok 1039 +197: ok 1040 +197: ok 1041 +197: ok 1042 +197: ok 1043 +197: ok 1044 +197: ok 1045 +197: ok 1046 +197: ok 1047 +197: ok 1048 +197: ok 1049 +197: ok 1050 +197: ok 1051 +197: ok 1052 +197: ok 1053 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ok 1125 +197: ok 1126 +197: ok 1127 +197: ok 1128 +197: ok 1129 +197: ok 1130 +197: ok 1131 +197: ok 1132 +197: ok 1133 +197: ok 1134 +197: ok 1135 +197: ok 1136 +197: ok 1137 +197: ok 1138 +197: ok 1139 +197: ok 1140 +197: ok 1141 +197: ok 1142 +197: ok 1143 +197: ok 1144 +197: ok 1145 +197: ok 1146 +197: ok 1147 +197: ok 1148 +197: ok 1149 +197: ok 1150 +197: ok 1151 +197: ok 1152 +197: ok 1153 +197: ok 1154 +197: ok 1155 +197: ok 1156 +197: ok 1157 +197: ok 1158 +197: ok 1159 +197: ok 1160 +197: ok 1161 +197: ok 1162 +197: ok 1163 +197: ok 1164 +197: ok 1165 +197: ok 1166 +197: ok 1167 +197: ok 1168 +197: ok 1169 +197: ok 1170 +197: ok 1171 +197: ok 1172 +197: ok 1173 +197: ok 1174 +197: ok 1175 +197: ok 1176 +197: ok 1177 +197: ok 1178 +197: ok 1179 +197: ok 1180 +197: ok 1181 +197: ok 1182 +197: ok 1183 +197: ok 1184 +197: ok 1185 +197: ok 1186 +197: ok 1187 +197: ok 1188 +197: ok 1189 +197: ok 1190 +197: ok 1191 +197: ok 1192 +197: ok 1193 +197: ok 1194 +197: ok 1195 +197: ok 1196 +197: ok 1197 +197: ok 1198 +197: ok 1199 +197: ok 1200 +197: ok 1201 +197: ok 1202 +197: ok 1203 +197: ok 1204 +197: ok 1205 +197: ok 1206 +197: ok 1207 +197: ok 1208 +197: ok 1209 +197: ok 1210 +197: ok 1211 +197: ok 1212 +197: ok 1213 +197: ok 1214 +197: ok 1215 +197: ok 1216 +197: ok 1217 +197: ok 1218 +197: ok 1219 +197: ok 1220 +197: ok 1221 +197: ok 1222 +197: ok 1223 +197: ok 1224 +197: ok 1225 +197: ok 1226 +197: ok 1227 +197: ok 1228 +197: ok 1229 +197: ok 1230 +197: ok 1231 +197: ok 1232 +197: ok 1233 +197: ok 1234 +197: ok 1235 +197: ok 1236 +197: ok 1237 +197: ok 1238 +197: ok 1239 +197: ok 1240 +197: ok 1241 +197: ok 1242 +197: ok 1243 +197: ok 1244 +197: ok 1245 +197: ok 1246 +197: ok 1247 +197: ok 1248 +197: ok 1249 +197: ok 1250 +197: ok 1251 +197: ok 1252 +197: ok 1253 +197: ok 1254 +197: ok 1255 +197: ok 1256 +197: ok 1257 +197: ok 1258 +197: ok 1259 +197: ok 1260 +197: ok 1261 +197: ok 1262 +197: ok 1263 +197: ok 1264 +197: ok 1265 +197: ok 1266 +197: ok 1267 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ok 1339 +197: ok 1340 +197: ok 1341 +197: ok 1342 +197: ok 1343 +197: ok 1344 +197: ok 1345 +197: ok 1346 +197: ok 1347 +197: ok 1348 +197: ok 1349 +197: ok 1350 +197: ok 1351 +197: ok 1352 +197: ok 1353 +197: ok 1354 +197: ok 1355 +197: ok 1356 +197: ok 1357 +197: ok 1358 +197: ok 1359 +197: ok 1360 +197: ok 1361 +197: ok 1362 +197: ok 1363 +197: ok 1364 +197: ok 1365 +197: ok 1366 +197: ok 1367 +197: ok 1368 +197: ok 1369 +197: ok 1370 +197: ok 1371 +197: ok 1372 +197: ok 1373 +197: ok 1374 +197: ok 1375 +197: ok 1376 +197: ok 1377 +197: ok 1378 +197: ok 1379 +197: ok 1380 +197: ok 1381 +197: ok 1382 +197: ok 1383 +197: ok 1384 +197: ok 1385 +197: ok 1386 +197: ok 1387 +197: ok 1388 +197: ok 1389 +197: ok 1390 +197: ok 1391 +197: ok 1392 +197: ok 1393 +197: ok 1394 +197: ok 1395 +197: ok 1396 +197: ok 1397 +197: ok 1398 +197: ok 1399 +197: ok 1400 +197: ok 1401 +197: ok 1402 +197: ok 1403 +197: ok 1404 +197: ok 1405 +197: ok 1406 +197: ok 1407 +197: ok 1408 +197: ok 1409 +197: ok 1410 +197: ok 1411 +197: ok 1412 +197: ok 1413 +197: ok 1414 +197: ok 1415 +197: ok 1416 +197: ok 1417 +197: ok 1418 +197: ok 1419 +197: ok 1420 +197: ok 1421 +197: ok 1422 +197: ok 1423 +197: ok 1424 +197: ok 1425 +197: ok 1426 +197: ok 1427 +197: ok 1428 +197: ok 1429 +197: ok 1430 +197: ok 1431 +197: ok 1432 +197: ok 1433 +197: ok 1434 +197: ok 1435 +197: ok 1436 +197: ok 1437 +197: ok 1438 +197: ok 1439 +197: ok 1440 +197: ok 1441 +197: ok 1442 +197: ok 1443 +197: ok 1444 +197: ok 1445 +197: ok 1446 +197: ok 1447 +197: ok 1448 +197: ok 1449 +197: ok 1450 +197: ok 1451 +197: ok 1452 +197: ok 1453 +197: ok 1454 +197: ok 1455 +197: ok 1456 +197: ok 1457 +197: ok 1458 +197: ok 1459 +197: ok 1460 +197: ok 1461 +197: ok 1462 +197: ok 1463 +197: ok 1464 +197: ok 1465 +197: ok 1466 +197: ok 1467 +197: ok 1468 +197: ok 1469 +197: ok 1470 +197: ok 1471 +197: ok 1472 +197: ok 1473 +197: ok 1474 +197: ok 1475 +197: ok 1476 +197: ok 1477 +197: ok 1478 +197: ok 1479 +197: ok 1480 +197: ok 1481 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1624 +197: ok 1625 +197: ok 1626 +197: ok 1627 +197: ok 1628 +197: ok 1629 +197: ok 1630 +197: ok 1631 +197: ok 1632 +197: ok 1633 +197: ok 1634 +197: ok 1635 +197: ok 1636 +197: ok 1637 +197: ok 1638 +197: ok 1639 +197: ok 1640 +197: ok 1641 +197: ok 1642 +197: ok 1643 +197: ok 1644 +197: ok 1645 +197: ok 1646 +197: ok 1647 +197: ok 1648 +197: ok 1649 +197: ok 1650 +197: ok 1651 +197: ok 1652 +197: ok 1653 +197: ok 1654 +197: ok 1655 +197: ok 1656 +197: ok 1657 +197: ok 1658 +197: ok 1659 +197: ok 1660 +197: ok 1661 +197: ok 1662 +197: ok 1663 +197: ok 1664 +197: ok 1665 +197: ok 1666 +197: ok 1667 +197: ok 1668 +197: ok 1669 +197: ok 1670 +197: ok 1671 +197: ok 1672 +197: ok 1673 +197: ok 1674 +197: ok 1675 +197: ok 1676 +197: ok 1677 +197: ok 1678 +197: ok 1679 +197: ok 1680 +197: ok 1681 +197: ok 1682 +197: ok 1683 +197: ok 1684 +197: ok 1685 +197: ok 1686 +197: ok 1687 +197: ok 1688 +197: ok 1689 +197: ok 1690 +197: ok 1691 +197: ok 1692 +197: ok 1693 +197: ok 1694 +197: ok 1695 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ok 1767 +197: ok 1768 +197: ok 1769 +197: ok 1770 +197: ok 1771 +197: ok 1772 +197: ok 1773 +197: ok 1774 +197: ok 1775 +197: ok 1776 +197: ok 1777 +197: ok 1778 +197: ok 1779 +197: ok 1780 +197: ok 1781 +197: ok 1782 +197: ok 1783 +197: ok 1784 +197: ok 1785 +197: ok 1786 +197: ok 1787 +197: ok 1788 +197: ok 1789 +197: ok 1790 +197: ok 1791 +197: ok 1792 +197: ok 1793 +197: ok 1794 +197: ok 1795 +197: ok 1796 +197: ok 1797 +197: ok 1798 +197: ok 1799 +197: ok 1800 +197: ok 1801 +197: ok 1802 +197: ok 1803 +197: ok 1804 +197: ok 1805 +197: ok 1806 +197: ok 1807 +197: ok 1808 +197: ok 1809 +197: ok 1810 +197: ok 1811 +197: ok 1812 +197: ok 1813 +197: ok 1814 +197: ok 1815 +197: ok 1816 +197: ok 1817 +197: ok 1818 +197: ok 1819 +197: ok 1820 +197: ok 1821 +197: ok 1822 +197: ok 1823 +197: ok 1824 +197: ok 1825 +197: ok 1826 +197: ok 1827 +197: ok 1828 +197: ok 1829 +197: ok 1830 +197: ok 1831 +197: ok 1832 +197: ok 1833 +197: ok 1834 +197: ok 1835 +197: ok 1836 +197: ok 1837 +197: ok 1838 +197: ok 1839 +197: ok 1840 +197: ok 1841 +197: ok 1842 +197: ok 1843 +197: ok 1844 +197: ok 1845 +197: ok 1846 +197: ok 1847 +197: ok 1848 +197: ok 1849 +197: ok 1850 +197: ok 1851 +197: ok 1852 +197: ok 1853 +197: ok 1854 +197: ok 1855 +197: ok 1856 +197: ok 1857 +197: ok 1858 +197: ok 1859 +197: ok 1860 +197: ok 1861 +197: ok 1862 +197: ok 1863 +197: ok 1864 +197: ok 1865 +197: ok 1866 +197: ok 1867 +197: ok 1868 +197: ok 1869 +197: ok 1870 +197: ok 1871 +197: ok 1872 +197: ok 1873 +197: ok 1874 +197: ok 1875 +197: ok 1876 +197: ok 1877 +197: ok 1878 +197: ok 1879 +197: ok 1880 +197: ok 1881 +197: ok 1882 +197: ok 1883 +197: ok 1884 +197: ok 1885 +197: ok 1886 +197: ok 1887 +197: ok 1888 +197: ok 1889 +197: ok 1890 +197: ok 1891 +197: ok 1892 +197: ok 1893 +197: ok 1894 +197: ok 1895 +197: ok 1896 +197: ok 1897 +197: ok 1898 +197: ok 1899 +197: ok 1900 +197: ok 1901 +197: ok 1902 +197: ok 1903 +197: ok 1904 +197: ok 1905 +197: ok 1906 +197: ok 1907 +197: ok 1908 +197: ok 1909 +197: ok 1910 +197: ok 1911 +197: ok 1912 +197: ok 1913 +197: ok 1914 +197: ok 1915 +197: ok 1916 +197: ok 1917 +197: ok 1918 +197: ok 1919 +197: ok 1920 +197: ok 1921 +197: ok 1922 +197: ok 1923 +197: ok 1924 +197: ok 1925 +197: ok 1926 +197: ok 1927 +197: ok 1928 +197: ok 1929 +197: ok 1930 +197: ok 1931 +197: ok 1932 +197: ok 1933 +197: ok 1934 +197: ok 1935 +197: ok 1936 +197: ok 1937 +197: ok 1938 +197: ok 1939 +197: ok 1940 +197: ok 1941 +197: ok 1942 +197: ok 1943 +197: ok 1944 +197: ok 1945 +197: ok 1946 +197: ok 1947 +197: ok 1948 +197: ok 1949 +197: ok 1950 +197: ok 1951 +197: ok 1952 +197: ok 1953 +197: ok 1954 +197: ok 1955 +197: ok 1956 +197: ok 1957 +197: ok 1958 +197: ok 1959 +197: ok 1960 +197: ok 1961 +197: ok 1962 +197: ok 1963 +197: ok 1964 +197: ok 1965 +197: ok 1966 +197: ok 1967 +197: ok 1968 +197: ok 1969 +197: ok 1970 +197: ok 1971 +197: ok 1972 +197: ok 1973 +197: ok 1974 +197: ok 1975 +197: ok 1976 +197: ok 1977 +197: ok 1978 +197: ok 1979 +197: ok 1980 +197: ok 1981 +197: ok 1982 +197: ok 1983 +197: ok 1984 +197: ok 1985 +197: ok 1986 +197: ok 1987 +197: ok 1988 +197: ok 1989 +197: ok 1990 +197: ok 1991 +197: ok 1992 +197: ok 1993 +197: ok 1994 +197: ok 1995 +197: ok 1996 +197: ok 1997 +197: ok 1998 +197: ok 1999 +197: ok 2000 +197: ok 2001 +197: ok 2002 +197: ok 2003 +197: ok 2004 +197: ok 2005 +197: ok 2006 +197: ok 2007 +197: ok 2008 +197: ok 2009 +197: ok 2010 +197: ok 2011 +197: ok 2012 +197: ok 2013 +197: ok 2014 +197: ok 2015 +197: ok 2016 +197: ok 2017 +197: ok 2018 +197: ok 2019 +197: ok 2020 +197: ok 2021 +197: ok 2022 +197: ok 2023 +197: ok 2024 +197: ok 2025 +197: ok 2026 +197: ok 2027 +197: ok 2028 +197: ok 2029 +197: ok 2030 +197: ok 2031 +197: ok 2032 +197: ok 2033 +197: ok 2034 +197: ok 2035 +197: ok 2036 +197: ok 2037 +197: ok 2038 +197: ok 2039 +197: ok 2040 +197: ok 2041 +197: ok 2042 +197: ok 2043 +197: ok 2044 +197: ok 2045 +197: ok 2046 +197: ok 2047 +197: ok 2048 +197: ok 2049 +197: ok 2050 +197: ok 2051 +197: ok 2052 +197: ok 2053 +197: ok 2054 +197: ok 2055 +197: ok 2056 +197: ok 2057 +197: ok 2058 +197: ok 2059 +197: ok 2060 +197: ok 2061 +197: ok 2062 +197: ok 2063 +197: ok 2064 +197: ok 2065 +197: ok 2066 +197: ok 2067 +197: ok 2068 +197: ok 2069 +197: ok 2070 +197: ok 2071 +197: ok 2072 +197: ok 2073 +197: ok 2074 +197: ok 2075 +197: ok 2076 +197: ok 2077 +197: ok 2078 +197: ok 2079 +197: ok 2080 +197: ok 2081 +197: ok 2082 +197: ok 2083 +197: ok 2084 +197: ok 2085 +197: ok 2086 +197: ok 2087 +197: ok 2088 +197: ok 2089 +197: ok 2090 +197: ok 2091 +197: ok 2092 +197: ok 2093 +197: ok 2094 +197: ok 2095 +197: ok 2096 +197: ok 2097 +197: ok 2098 +197: ok 2099 +197: ok 2100 +197: ok 2101 +197: ok 2102 +197: ok 2103 +197: ok 2104 +197: ok 2105 +197: ok 2106 +197: ok 2107 +197: ok 2108 +197: ok 2109 +197: ok 2110 +197: ok 2111 +197: ok 2112 +197: ok 2113 +197: ok 2114 +197: ok 2115 +197: ok 2116 +197: ok 2117 +197: ok 2118 +197: ok 2119 +197: ok 2120 +197: ok 2121 +197: ok 2122 +197: ok 2123 +197: ok 2124 +197: ok 2125 +197: ok 2126 +197: ok 2127 +197: ok 2128 +197: ok 2129 +197: ok 2130 +197: ok 2131 +197: ok 2132 +197: ok 2133 +197: ok 2134 +197: ok 2135 +197: ok 2136 +197: ok 2137 +197: ok 2138 +197: ok 2139 +197: ok 2140 +197: ok 2141 +197: ok 2142 +197: ok 2143 +197: ok 2144 +197: ok 2145 +197: ok 2146 +197: ok 2147 +197: ok 2148 +197: ok 2149 +197: ok 2150 +197: ok 2151 +197: ok 2152 +197: ok 2153 +197: ok 2154 +197: ok 2155 +197: ok 2156 +197: ok 2157 +197: ok 2158 +197: ok 2159 +197: ok 2160 +197: ok 2161 +197: ok 2162 +197: ok 2163 +197: ok 2164 +197: ok 2165 +197: ok 2166 +197: ok 2167 +197: ok 2168 +197: ok 2169 +197: ok 2170 +197: ok 2171 +197: ok 2172 +197: ok 2173 +197: ok 2174 +197: ok 2175 +197: ok 2176 +197: ok 2177 +197: ok 2178 +197: ok 2179 +197: ok 2180 +197: ok 2181 +197: ok 2182 +197: ok 2183 +197: ok 2184 +197: ok 2185 +197: ok 2186 +197: ok 2187 +197: ok 2188 +197: ok 2189 +197: ok 2190 +197: ok 2191 +197: ok 2192 +197: ok 2193 +197: ok 2194 +197: 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2266 +197: ok 2267 +197: ok 2268 +197: ok 2269 +197: ok 2270 +197: ok 2271 +197: ok 2272 +197: ok 2273 +197: ok 2274 +197: ok 2275 +197: ok 2276 +197: ok 2277 +197: ok 2278 +197: ok 2279 +197: ok 2280 +197: ok 2281 +197: ok 2282 +197: ok 2283 +197: ok 2284 +197: ok 2285 +197: ok 2286 +197: ok 2287 +197: ok 2288 +197: ok 2289 +197: ok 2290 +197: ok 2291 +197: ok 2292 +197: ok 2293 +197: ok 2294 +197: ok 2295 +197: ok 2296 +197: ok 2297 +197: ok 2298 +197: ok 2299 +197: ok 2300 +197: ok 2301 +197: ok 2302 +197: ok 2303 +197: ok 2304 +197: ok 2305 +197: ok 2306 +197: ok 2307 +197: ok 2308 +197: ok 2309 +197: ok 2310 +197: ok 2311 +197: ok 2312 +197: ok 2313 +197: ok 2314 +197: ok 2315 +197: ok 2316 +197: ok 2317 +197: ok 2318 +197: ok 2319 +197: ok 2320 +197: ok 2321 +197: ok 2322 +197: ok 2323 +197: ok 2324 +197: ok 2325 +197: ok 2326 +197: ok 2327 +197: ok 2328 +197: ok 2329 +197: ok 2330 +197: ok 2331 +197: ok 2332 +197: ok 2333 +197: ok 2334 +197: ok 2335 +197: ok 2336 +197: ok 2337 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7040 +197: ok 7041 +197: ok 7042 +197: ok 7043 +197: ok 7044 +197: ok 7045 +197: ok 7046 +197: ok 7047 +197: ok 7048 +197: ok 7049 +197: ok 7050 +197: ok 7051 +197: ok 7052 +197: ok 7053 +197: ok 7054 +197: ok 7055 +197: ok 7056 +197: ok 7057 +197: ok 7058 +197: ok 7059 +197: ok 7060 +197: ok 7061 +197: ok 7062 +197: ok 7063 +197: ok 7064 +197: ok 7065 +197: ok 7066 +197: ok 7067 +197: ok 7068 +197: ok 7069 +197: ok 7070 +197: ok 7071 +197: ok 7072 +197: ok 7073 +197: ok 7074 +197: ok 7075 +197: ok 7076 +197: ok 7077 +197: ok 7078 +197: ok 7079 +197: ok 7080 +197: ok 7081 +197: ok 7082 +197: ok 7083 +197: ok 7084 +197: ok 7085 +197: ok 7086 +197: ok 7087 +197: ok 7088 +197: ok 7089 +197: ok 7090 +197: ok 7091 +197: ok 7092 +197: ok 7093 +197: ok 7094 +197: ok 7095 +197: ok 7096 +197: ok 7097 +197: ok 7098 +197: ok 7099 +197: ok 7100 +197: ok 7101 +197: ok 7102 +197: ok 7103 +197: ok 7104 +197: ok 7105 +197: ok 7106 +197: ok 7107 +197: ok 7108 +197: ok 7109 +197: ok 7110 +197: ok 7111 +197: ok 7112 +197: ok 7113 +197: ok 7114 +197: ok 7115 +197: ok 7116 +197: ok 7117 +197: ok 7118 +197: ok 7119 +197: ok 7120 +197: ok 7121 +197: ok 7122 +197: ok 7123 +197: ok 7124 +197: ok 7125 +197: ok 7126 +197: ok 7127 +197: ok 7128 +197: ok 7129 +197: ok 7130 +197: ok 7131 +197: ok 7132 +197: ok 7133 +197: ok 7134 +197: ok 7135 +197: ok 7136 +197: ok 7137 +197: ok 7138 +197: ok 7139 +197: ok 7140 +197: ok 7141 +197: ok 7142 +197: ok 7143 +197: ok 7144 +197: ok 7145 +197: ok 7146 +197: ok 7147 +197: ok 7148 +197: ok 7149 +197: ok 7150 +197: ok 7151 +197: ok 7152 +197: ok 7153 +197: ok 7154 +197: ok 7155 +197: ok 7156 +197: ok 7157 +197: ok 7158 +197: ok 7159 +197: ok 7160 +197: ok 7161 +197: ok 7162 +197: ok 7163 +197: ok 7164 +197: ok 7165 +197: ok 7166 +197: ok 7167 +197: ok 7168 +197: ok 7169 +197: ok 7170 +197: ok 7171 +197: ok 7172 +197: ok 7173 +197: ok 7174 +197: ok 7175 +197: ok 7176 +197: ok 7177 +197: ok 7178 +197: ok 7179 +197: ok 7180 +197: ok 7181 +197: ok 7182 +197: ok 7183 +197: ok 7184 +197: ok 7185 +197: ok 7186 +197: ok 7187 +197: ok 7188 +197: ok 7189 +197: ok 7190 +197: ok 7191 +197: ok 7192 +197: ok 7193 +197: ok 7194 +197: ok 7195 +197: ok 7196 +197: ok 7197 +197: ok 7198 +197: ok 7199 +197: ok 7200 +197: ok 7201 +197: ok 7202 +197: ok 7203 +197: ok 7204 +197: ok 7205 +197: ok 7206 +197: ok 7207 +197: ok 7208 +197: ok 7209 +197: ok 7210 +197: ok 7211 +197: ok 7212 +197: ok 7213 +197: ok 7214 +197: ok 7215 +197: ok 7216 +197: ok 7217 +197: ok 7218 +197: ok 7219 +197: ok 7220 +197: ok 7221 +197: ok 7222 +197: ok 7223 +197: ok 7224 +197: ok 7225 +197: ok 7226 +197: ok 7227 +197: ok 7228 +197: ok 7229 +197: ok 7230 +197: ok 7231 +197: ok 7232 +197: ok 7233 +197: ok 7234 +197: ok 7235 +197: ok 7236 +197: ok 7237 +197: ok 7238 +197: ok 7239 +197: ok 7240 +197: ok 7241 +197: ok 7242 +197: ok 7243 +197: ok 7244 +197: ok 7245 +197: ok 7246 +197: ok 7247 +197: ok 7248 +197: ok 7249 +197: ok 7250 +197: ok 7251 +197: ok 7252 +197: ok 7253 +197: ok 7254 +197: ok 7255 +197: ok 7256 +197: ok 7257 +197: ok 7258 +197: ok 7259 +197: ok 7260 +197: ok 7261 +197: ok 7262 +197: ok 7263 +197: ok 7264 +197: ok 7265 +197: ok 7266 +197: ok 7267 +197: ok 7268 +197: ok 7269 +197: ok 7270 +197: ok 7271 +197: ok 7272 +197: ok 7273 +197: ok 7274 +197: ok 7275 +197: ok 7276 +197: ok 7277 +197: ok 7278 +197: ok 7279 +197: ok 7280 +197: ok 7281 +197: ok 7282 +197: ok 7283 +197: ok 7284 +197: ok 7285 +197: ok 7286 +197: ok 7287 +197: ok 7288 +197: ok 7289 +197: ok 7290 +197: ok 7291 +197: ok 7292 +197: ok 7293 +197: ok 7294 +197: ok 7295 +197: ok 7296 +197: ok 7297 +197: ok 7298 +197: ok 7299 +197: ok 7300 +197: ok 7301 +197: ok 7302 +197: ok 7303 +197: ok 7304 +197: ok 7305 +197: ok 7306 +197: ok 7307 +197: ok 7308 +197: ok 7309 +197: ok 7310 +197: ok 7311 +197: ok 7312 +197: ok 7313 +197: ok 7314 +197: ok 7315 +197: ok 7316 +197: ok 7317 +197: ok 7318 +197: ok 7319 +197: ok 7320 +197: ok 7321 +197: ok 7322 +197: ok 7323 +197: ok 7324 +197: ok 7325 +197: ok 7326 +197: ok 7327 +197: ok 7328 +197: ok 7329 +197: ok 7330 +197: ok 7331 +197: ok 7332 +197: ok 7333 +197: ok 7334 +197: ok 7335 +197: ok 7336 +197: ok 7337 +197: ok 7338 +197: ok 7339 +197: ok 7340 +197: ok 7341 +197: ok 7342 +197: ok 7343 +197: ok 7344 +197: ok 7345 +197: ok 7346 +197: ok 7347 +197: ok 7348 +197: ok 7349 +197: ok 7350 +197: ok 7351 +197: ok 7352 +197: ok 7353 +197: ok 7354 +197: ok 7355 +197: ok 7356 +197: ok 7357 +197: ok 7358 +197: ok 7359 +197: ok 7360 +197: ok 7361 +197: ok 7362 +197: ok 7363 +197: ok 7364 +197: ok 7365 +197: ok 7366 +197: ok 7367 +197: ok 7368 +197: ok 7369 +197: ok 7370 +197: ok 7371 +197: ok 7372 +197: ok 7373 +197: ok 7374 +197: ok 7375 +197: ok 7376 +197: ok 7377 +197: ok 7378 +197: ok 7379 +197: ok 7380 +197: ok 7381 +197: ok 7382 +197: ok 7383 +197: ok 7384 +197: ok 7385 +197: ok 7386 +197: ok 7387 +197: ok 7388 +197: ok 7389 +197: ok 7390 +197: ok 7391 +197: ok 7392 +197: ok 7393 +197: ok 7394 +197: ok 7395 +197: ok 7396 +197: ok 7397 +197: ok 7398 +197: ok 7399 +197: ok 7400 +197: ok 7401 +197: ok 7402 +197: ok 7403 +197: ok 7404 +197: ok 7405 +197: ok 7406 +197: ok 7407 +197: ok 7408 +197: ok 7409 +197: ok 7410 +197: ok 7411 +197: ok 7412 +197: ok 7413 +197: ok 7414 +197: ok 7415 +197: ok 7416 +197: ok 7417 +197: ok 7418 +197: ok 7419 +197: ok 7420 +197: ok 7421 +197: ok 7422 +197: ok 7423 +197: ok 7424 +197: ok 7425 +197: ok 7426 +197: ok 7427 +197: ok 7428 +197: ok 7429 +197: ok 7430 +197: ok 7431 +197: ok 7432 +197: ok 7433 +197: ok 7434 +197: ok 7435 +197: ok 7436 +197: ok 7437 +197: ok 7438 +197: ok 7439 +197: ok 7440 +197: ok 7441 +197: ok 7442 +197: ok 7443 +197: ok 7444 +197: ok 7445 +197: ok 7446 +197: ok 7447 +197: ok 7448 +197: ok 7449 +197: ok 7450 +197: ok 7451 +197: ok 7452 +197: ok 7453 +197: ok 7454 +197: ok 7455 +197: ok 7456 +197: ok 7457 +197: ok 7458 +197: ok 7459 +197: ok 7460 +197: ok 7461 +197: ok 7462 +197: ok 7463 +197: ok 7464 +197: ok 7465 +197: ok 7466 +197: ok 7467 +197: ok 7468 +197: ok 7469 +197: ok 7470 +197: ok 7471 +197: ok 7472 +197: ok 7473 +197: ok 7474 +197: ok 7475 +197: ok 7476 +197: ok 7477 +197: ok 7478 +197: ok 7479 +197: ok 7480 +197: ok 7481 +197: ok 7482 +197: ok 7483 +197: ok 7484 +197: ok 7485 +197: ok 7486 +197: ok 7487 +197: ok 7488 +197: ok 7489 +197: ok 7490 +197: ok 7491 +197: ok 7492 +197: ok 7493 +197: ok 7494 +197: ok 7495 +197: ok 7496 +197: ok 7497 +197: ok 7498 +197: ok 7499 +197: ok 7500 +197: ok 7501 +197: ok 7502 +197: ok 7503 +197: ok 7504 +197: ok 7505 +197: ok 7506 +197: ok 7507 +197: ok 7508 +197: ok 7509 +197: ok 7510 +197: ok 7511 +197: ok 7512 +198: # Unit tests for OBMol +198: ok 1 +198: ok 2 +198: ok 3 +198: ok 4 +198: ok 5 +198: ok 6 +198: ok 7 +198: ok 8 +198: ok 9 +198: ok 10 +198: ok 11 +198: ok 12 +198: ok 13 +198: ============================== +198: *** Open Babel Warning in GetSpacedFormula +198: Skipping unknown element with atomic number 200 +198: ok 14 +198: ok 15 0 +198: 1..15 +199: # Unit tests for OBMol +199: ok 1 +199: ok 2! +199: ok 3! +199: ok 4! +199: ok 5! +199: ok 6! +199: ok 7! +199: ok 8! +199: 1..6 +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 1) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 2) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 3) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 4) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 5) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 6) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 7) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 8) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 9) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 10) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 11) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 12) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 13) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 14) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 15) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 16) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 17) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 18) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 19) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 20) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 21) +200: ============================== +200: *** Open Babel Warning in parseAtomRecord +200: WARNING: Problems reading a PDB file +200: Problems reading a HETATM or ATOM record. +200: According to the PDB specification, +200: columns 77-78 should contain the element symbol of an atom. +200: but OpenBabel found ' ' (atom 22) +200: # Unit tests for OBMol +200: ok 1 +200: ok 2! +200: ok 3! +200: ok 4! +200: ok 5! +200: ok 6! +200: ok 7! +200: ok 8! +200: 1..6 +205: # Testing ring perception... +205: ok 1 # correct ring bond data +205: ok 2 # correct ring bond data +205: ok 3 # correct ring bond data +205: ok 4 # correct ring bond data +205: ok 5 # correct ring bond data +205: ok 6 # correct ring bond data +205: ok 7 # correct ring bond data +205: ok 8 # correct ring bond data +205: ok 9 # correct ring bond data +205: ok 10 # correct ring bond data +205: ok 11 # correct ring bond data +205: ok 12 # correct ring bond data +205: ok 13 # correct ring bond data +205: ok 14 # SSSR size matches reference +205: ok 15 # correct SSSR count +205: ok 16 # ring membership passed +205: ok 17 # correct SSSR count +205: ok 18 # ring membership passed +205: ok 19 # correct SSSR count +205: ok 20 # ring membership passed +205: ok 21 # correct SSSR count +205: ok 22 # ring membership passed +205: ok 23 # correct SSSR count +205: ok 24 # ring membership passed +205: ok 25 # correct SSSR count +205: ok 26 # ring membership passed +205: ok 27 # correct SSSR count +205: ok 28 # ring membership passed +205: ok 29 # correct SSSR count +205: ok 30 # ring membership passed +205: ok 31 # correct SSSR count +205: ok 32 # ring membership passed +205: ok 33 # correct SSSR count +205: ok 34 # ring membership passed +205: ok 35 # correct SSSR count +205: ok 36 # ring membership passed +205: ok 37 # correct SSSR count +205: ok 38 # ring membership passed +205: ok 39 # correct ring bond data +205: ok 40 # correct ring bond data +205: ok 41 # correct ring bond data +205: ok 42 # correct ring bond data +205: ok 43 # correct ring bond data +205: ok 44 # correct ring bond data +205: ok 45 # correct ring bond data +205: ok 46 # correct ring bond data +205: ok 47 # correct ring bond data +205: ok 48 # correct ring bond data +205: ok 49 # correct ring bond data +205: ok 50 # correct ring bond data +205: ok 51 # correct ring bond data +205: ok 52 # correct ring bond data +205: ok 53 # correct ring bond data +205: ok 54 # SSSR size matches reference +205: ok 55 # correct SSSR count +205: ok 56 # ring membership passed +205: ok 57 # correct SSSR count +205: ok 58 # ring membership passed +205: ok 59 # correct SSSR count +205: ok 60 # ring membership passed +205: ok 61 # correct SSSR count +205: ok 62 # ring membership passed +205: ok 63 # correct SSSR count +205: ok 64 # ring membership passed +205: ok 65 # correct SSSR count +205: ok 66 # ring membership passed +205: ok 67 # correct SSSR count +205: ok 68 # ring membership passed +205: ok 69 # correct SSSR count +205: ok 70 # ring membership passed +205: ok 71 # correct SSSR count +205: ok 72 # ring membership passed +205: ok 73 # correct SSSR count +205: ok 74 # ring membership passed +205: ok 75 # correct SSSR count +205: ok 76 # ring membership passed +205: ok 77 # correct SSSR count +205: ok 78 # ring membership passed +205: ok 79 # correct SSSR count +205: ok 80 # ring membership passed +205: ok 81 # correct SSSR count +205: ok 82 # ring membership passed +205: ok 83 # correct ring bond data +205: ok 84 # correct ring bond data +205: ok 85 # correct ring bond data +205: ok 86 # correct ring bond data +205: ok 87 # correct ring bond data +205: ok 88 # correct ring bond data +205: ok 89 # correct ring bond data +205: ok 90 # correct ring bond data +205: ok 91 # correct ring bond data +205: ok 92 # correct ring bond data +205: ok 93 # SSSR size matches reference +205: ok 94 # correct SSSR count +205: ok 95 # ring membership passed +205: ok 96 # correct SSSR count +205: ok 97 # ring membership passed +205: ok 98 # correct SSSR count +205: ok 99 # ring membership passed +205: ok 100 # correct SSSR count +205: ok 101 # ring membership passed +205: ok 102 # correct SSSR count +205: ok 103 # ring membership passed +205: ok 104 # correct SSSR count +205: ok 105 # ring membership passed +205: ok 106 # correct SSSR count +205: ok 107 # ring membership passed +205: ok 108 # correct SSSR count +205: ok 109 # ring membership passed +205: ok 110 # correct SSSR count +205: ok 111 # ring membership passed +205: ok 112 # correct SSSR count +205: ok 113 # ring membership passed +205: ok 114 # correct ring bond data +205: ok 115 # correct ring bond data +205: ok 116 # correct ring bond data +205: ok 117 # correct ring bond data +205: ok 118 # correct ring bond data +205: ok 119 # correct ring bond data +205: ok 120 # correct ring bond data +205: ok 121 # correct ring bond data +205: ok 122 # correct ring bond data +205: ok 123 # correct ring bond data +205: ok 124 # correct ring bond data +205: ok 125 # correct ring bond data +205: ok 126 # correct ring bond data +205: ok 127 # correct ring bond data +205: ok 128 # correct ring bond data +205: ok 129 # correct ring bond data +205: ok 130 # correct ring bond data +205: ok 131 # correct ring bond data +205: ok 132 # correct ring bond data +205: ok 133 # correct ring bond data +205: ok 134 # correct ring bond data +205: ok 135 # correct ring bond data +205: ok 136 # correct ring bond data +205: ok 137 # correct ring bond data +205: ok 138 # SSSR size matches reference +205: ok 139 # correct SSSR count +205: ok 140 # ring membership passed +205: ok 141 # correct SSSR count +205: ok 142 # ring membership passed +205: ok 143 # correct SSSR count +205: ok 144 # ring membership passed +205: ok 145 # correct SSSR count +205: ok 146 # ring membership passed +205: ok 147 # correct SSSR count +205: ok 148 # ring membership passed +205: ok 149 # correct SSSR count +205: ok 150 # ring membership passed +205: ok 151 # correct SSSR count +205: ok 152 # ring membership passed +205: ok 153 # correct SSSR count +205: ok 154 # ring membership passed +205: ok 155 # correct SSSR count +205: ok 156 # ring membership passed +205: ok 157 # correct SSSR count +205: ok 158 # ring membership passed +205: ok 159 # correct SSSR count +205: ok 160 # ring membership passed +205: ok 161 # correct SSSR count +205: ok 162 # ring membership passed +205: ok 163 # correct SSSR count +205: ok 164 # ring membership passed +205: ok 165 # correct SSSR count +205: ok 166 # ring membership passed +205: ok 167 # correct SSSR count +205: ok 168 # ring membership passed +205: ok 169 # correct SSSR count +205: ok 170 # ring membership passed +205: ok 171 # correct SSSR count +205: ok 172 # ring membership passed +205: ok 173 # correct SSSR count +205: ok 174 # ring membership passed +205: ok 175 # correct SSSR count +205: ok 176 # ring membership passed +205: ok 177 # correct SSSR count +205: ok 178 # ring membership passed +205: ok 179 # correct SSSR count +205: ok 180 # ring membership passed +205: ok 181 # correct SSSR count +205: ok 182 # ring membership passed +205: ok 183 # correct ring bond data +205: ok 184 # correct ring bond data +205: ok 185 # correct ring bond data +205: ok 186 # correct ring bond data +205: ok 187 # correct ring bond data +205: ok 188 # correct ring bond data +205: ok 189 # correct ring bond data +205: ok 190 # correct ring bond data +205: ok 191 # correct ring bond data +205: ok 192 # correct ring bond data +205: ok 193 # correct ring bond data +205: ok 194 # correct ring bond data +205: ok 195 # correct ring bond data +205: ok 196 # correct ring bond data +205: ok 197 # correct ring bond data +205: ok 198 # correct ring bond data +205: ok 199 # correct ring bond data +205: ok 200 # correct ring bond data +205: ok 201 # correct ring bond data +205: ok 202 # correct ring bond data +205: ok 203 # correct ring bond data +205: ok 204 # correct ring bond data +205: ok 205 # correct ring bond data +205: ok 206 # correct ring bond data +205: ok 207 # SSSR size matches reference +205: ok 208 # correct SSSR count +205: ok 209 # ring membership passed +205: ok 210 # correct SSSR count +205: ok 211 # ring membership passed +205: ok 212 # correct SSSR count +205: ok 213 # ring membership passed +205: ok 214 # correct SSSR count +205: ok 215 # ring membership passed +205: ok 216 # correct SSSR count +205: ok 217 # ring membership passed +205: ok 218 # correct SSSR count +205: ok 219 # ring membership passed +205: ok 220 # correct SSSR count +205: ok 221 # ring membership passed +205: ok 222 # correct SSSR count +205: ok 223 # ring membership passed +205: ok 224 # correct SSSR count +205: ok 225 # ring membership passed +205: ok 226 # correct SSSR count +205: ok 227 # ring membership passed +205: ok 228 # correct SSSR count +205: ok 229 # ring membership passed +205: ok 230 # correct SSSR count +205: ok 231 # ring membership passed +205: ok 232 # correct SSSR count +205: ok 233 # ring membership passed +205: ok 234 # correct SSSR count +205: ok 235 # ring membership passed +205: ok 236 # correct SSSR count +205: ok 237 # ring membership passed +205: ok 238 # correct SSSR count +205: ok 239 # ring membership passed +205: ok 240 # correct SSSR count +205: ok 241 # ring membership passed +205: ok 242 # correct SSSR count +205: ok 243 # ring membership passed +205: ok 244 # correct SSSR count +205: ok 245 # ring membership passed +205: ok 246 # correct SSSR count +205: ok 247 # ring membership passed +205: ok 248 # correct SSSR count +205: ok 249 # ring membership passed +205: ok 250 # correct SSSR count +205: ok 251 # ring membership passed +205: ok 252 # correct ring bond data +205: ok 253 # correct ring bond data +205: ok 254 # correct ring bond data +205: ok 255 # correct ring bond data +205: ok 256 # correct ring bond data +205: ok 257 # correct ring bond data +205: ok 258 # correct ring bond data +205: ok 259 # correct ring bond data +205: ok 260 # correct ring bond data +205: ok 261 # correct ring bond data +205: ok 262 # correct ring bond data +205: ok 263 # correct ring bond data +205: ok 264 # correct ring bond data +205: ok 265 # correct ring bond data +205: ok 266 # correct ring bond data +205: ok 267 # correct ring bond data +205: ok 268 # correct ring bond data +205: ok 269 # correct ring bond data +205: ok 270 # correct ring bond data +205: ok 271 # correct ring bond data +205: ok 272 # correct ring bond data +205: ok 273 # correct ring bond data +205: ok 274 # correct ring bond data +205: ok 275 # correct ring bond data +205: ok 276 # correct ring bond data +205: ok 277 # SSSR size matches reference +205: ok 278 # correct SSSR count +205: ok 279 # ring membership passed +205: ok 280 # correct SSSR count +205: ok 281 # ring membership passed +205: ok 282 # correct SSSR count +205: ok 283 # ring membership passed +205: ok 284 # correct SSSR count +205: ok 285 # ring membership passed +205: ok 286 # correct SSSR count +205: ok 287 # ring membership passed +205: ok 288 # correct SSSR count +205: ok 289 # ring membership passed +205: ok 290 # correct SSSR count +205: ok 291 # ring membership passed +205: ok 292 # correct SSSR count +205: ok 293 # ring membership passed +205: ok 294 # correct SSSR count +205: ok 295 # ring membership passed +205: ok 296 # correct SSSR count +205: ok 297 # ring membership passed +205: ok 298 # correct SSSR count +205: ok 299 # ring membership passed +205: ok 300 # correct SSSR count +205: ok 301 # ring membership passed +205: ok 302 # correct SSSR count +205: ok 303 # ring membership passed +205: ok 304 # correct SSSR count +205: ok 305 # ring membership passed +205: ok 306 # correct SSSR count +205: ok 307 # ring membership passed +205: ok 308 # correct SSSR count +205: ok 309 # ring membership passed +205: ok 310 # correct SSSR count +205: ok 311 # ring membership passed +205: ok 312 # correct SSSR count +205: ok 313 # ring membership passed +205: ok 314 # correct SSSR count +205: ok 315 # ring membership 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+205: ok 343 # ring membership passed +205: ok 344 # correct SSSR count +205: ok 345 # ring membership passed +205: ok 346 # correct SSSR count +205: ok 347 # ring membership passed +205: ok 348 # correct ring bond data +205: ok 349 # correct ring bond data +205: ok 350 # correct ring bond data +205: ok 351 # correct ring bond data +205: ok 352 # correct ring bond data +205: ok 353 # correct ring bond data +205: ok 354 # correct ring bond data +205: ok 355 # correct ring bond data +205: ok 356 # correct ring bond data +205: ok 357 # correct ring bond data +205: ok 358 # correct ring bond data +205: ok 359 # correct ring bond data +205: ok 360 # correct ring bond data +205: ok 361 # correct ring bond data +205: ok 362 # correct ring bond data +205: ok 363 # correct ring bond data +205: ok 364 # correct ring bond data +205: ok 365 # correct ring bond data +205: ok 366 # correct ring bond data +205: ok 367 # correct ring bond data +205: ok 368 # correct ring bond data +205: ok 369 # correct ring bond data +205: ok 370 # correct ring bond data +205: ok 371 # SSSR size matches reference +205: ok 372 # correct SSSR count +205: ok 373 # ring membership passed +205: ok 374 # correct SSSR count +205: ok 375 # ring membership passed +205: ok 376 # correct SSSR count +205: ok 377 # ring membership passed +205: ok 378 # correct SSSR count +205: ok 379 # ring membership passed +205: ok 380 # correct SSSR count +205: ok 381 # ring membership passed +205: ok 382 # correct SSSR count +205: ok 383 # ring membership passed +205: ok 384 # correct SSSR count +205: ok 385 # ring membership passed +205: ok 386 # correct SSSR count +205: ok 387 # ring membership passed +205: ok 388 # correct SSSR count +205: ok 389 # ring membership passed +205: ok 390 # correct SSSR count +205: ok 391 # ring membership passed +205: ok 392 # correct SSSR count +205: ok 393 # ring membership passed +205: ok 394 # correct SSSR count +205: ok 395 # ring membership passed +205: ok 396 # correct SSSR count +205: ok 397 # ring membership passed +205: ok 398 # correct SSSR count +205: ok 399 # ring membership passed +205: ok 400 # correct SSSR count +205: ok 401 # ring membership passed +205: ok 402 # correct SSSR count +205: ok 403 # ring membership passed +205: ok 404 # correct SSSR count +205: ok 405 # ring membership passed +205: ok 406 # correct SSSR count +205: ok 407 # ring membership passed +205: ok 408 # correct SSSR count +205: ok 409 # ring membership passed +205: ok 410 # correct SSSR count +205: ok 411 # ring membership passed +205: ok 412 # correct SSSR count +205: ok 413 # ring membership passed +205: ok 414 # correct ring bond data +205: ok 415 # correct ring bond data +205: ok 416 # correct ring bond data +205: ok 417 # correct ring bond data +205: ok 418 # correct ring bond data +205: ok 419 # correct ring bond data +205: ok 420 # correct ring bond data +205: ok 421 # correct ring bond data +205: ok 422 # correct ring bond data +205: ok 423 # correct ring bond data 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451 # correct ring bond data +205: ok 452 # correct ring bond data +205: ok 453 # correct ring bond data +205: ok 454 # correct ring bond data +205: ok 455 # correct ring bond data +205: ok 456 # correct ring bond data +205: ok 457 # correct ring bond data +205: ok 458 # correct ring bond data +205: ok 459 # SSSR size matches reference +205: ok 460 # correct SSSR count +205: ok 461 # ring membership passed +205: ok 462 # correct SSSR count +205: ok 463 # ring membership passed +205: ok 464 # correct SSSR count +205: ok 465 # ring membership passed +205: ok 466 # correct SSSR count +205: ok 467 # ring membership passed +205: ok 468 # correct SSSR count +205: ok 469 # ring membership passed +205: ok 470 # correct SSSR count +205: ok 471 # ring membership passed +205: ok 472 # correct SSSR count +205: ok 473 # ring membership passed +205: ok 474 # correct SSSR count +205: ok 475 # ring membership passed +205: ok 476 # correct SSSR count +205: ok 477 # ring membership passed +205: ok 478 # correct SSSR count +205: ok 479 # ring membership passed +205: ok 480 # correct SSSR count +205: ok 481 # ring membership passed +205: ok 482 # correct SSSR count +205: ok 483 # ring membership passed +205: ok 484 # correct SSSR count +205: ok 485 # ring membership passed +205: ok 486 # correct ring bond data +205: ok 487 # correct ring bond data +205: ok 488 # correct ring bond data +205: ok 489 # correct ring bond data +205: ok 490 # correct ring bond data +205: ok 491 # correct ring bond data +205: ok 492 # correct ring bond data +205: ok 493 # correct ring bond data +205: ok 494 # correct ring bond data +205: ok 495 # correct ring bond data +205: ok 496 # correct ring bond data +205: ok 497 # correct ring bond data +205: ok 498 # correct ring bond data +205: ok 499 # correct ring bond data +205: ok 500 # correct ring bond data +205: ok 501 # correct ring bond data +205: ok 502 # SSSR size matches reference +205: ok 503 # correct SSSR count +205: ok 504 # ring membership passed +205: ok 505 # correct SSSR count +205: ok 506 # ring membership passed +205: ok 507 # correct SSSR count +205: ok 508 # ring membership passed +205: ok 509 # correct SSSR count +205: ok 510 # ring membership passed +205: ok 511 # correct SSSR count +205: ok 512 # ring membership passed +205: ok 513 # correct SSSR count +205: ok 514 # ring membership passed +205: ok 515 # correct SSSR count +205: ok 516 # ring membership passed +205: ok 517 # correct SSSR count +205: ok 518 # ring membership passed +205: ok 519 # correct SSSR count +205: ok 520 # ring membership passed +205: ok 521 # correct SSSR count +205: ok 522 # ring membership passed +205: ok 523 # correct SSSR count +205: ok 524 # ring membership passed +205: ok 525 # correct SSSR count +205: ok 526 # ring membership passed +205: ok 527 # correct SSSR count +205: ok 528 # ring membership passed +205: ok 529 # correct SSSR count +205: ok 530 # ring membership passed +205: ok 531 # correct SSSR count +205: ok 532 # ring membership 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ring bond data +205: ok 587 # correct ring bond data +205: ok 588 # correct ring bond data +205: ok 589 # correct ring bond data +205: ok 590 # correct ring bond data +205: ok 591 # correct ring bond data +205: ok 592 # correct ring bond data +205: ok 593 # SSSR size matches reference +205: ok 594 # correct SSSR count +205: ok 595 # ring membership passed +205: ok 596 # correct SSSR count +205: ok 597 # ring membership passed +205: ok 598 # correct SSSR count +205: ok 599 # ring membership passed +205: ok 600 # correct SSSR count +205: ok 601 # ring membership passed +205: ok 602 # correct SSSR count +205: ok 603 # ring membership passed +205: ok 604 # correct SSSR count +205: ok 605 # ring membership passed +205: ok 606 # correct SSSR count +205: ok 607 # ring membership passed +205: ok 608 # correct SSSR count +205: ok 609 # ring membership passed +205: ok 610 # correct SSSR count +205: ok 611 # ring membership passed +205: ok 612 # correct SSSR count +205: ok 613 # ring membership 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ring bond data +205: ok 641 # SSSR size matches reference +205: ok 642 # correct SSSR count +205: ok 643 # ring membership passed +205: ok 644 # correct SSSR count +205: ok 645 # ring membership passed +205: ok 646 # correct SSSR count +205: ok 647 # ring membership passed +205: ok 648 # correct SSSR count +205: ok 649 # ring membership passed +205: ok 650 # correct SSSR count +205: ok 651 # ring membership passed +205: ok 652 # correct SSSR count +205: ok 653 # ring membership passed +205: ok 654 # correct SSSR count +205: ok 655 # ring membership passed +205: ok 656 # correct SSSR count +205: ok 657 # ring membership passed +205: ok 658 # correct SSSR count +205: ok 659 # ring membership passed +205: ok 660 # correct SSSR count +205: ok 661 # ring membership passed +205: ok 662 # correct SSSR count +205: ok 663 # ring membership passed +205: ok 664 # correct SSSR count +205: ok 665 # ring membership passed +205: ok 666 # correct SSSR count +205: ok 667 # ring membership passed +205: ok 668 # correct SSSR count +205: ok 669 # ring membership passed +205: ok 670 # correct SSSR count +205: ok 671 # ring membership passed +205: ok 672 # correct SSSR count +205: ok 673 # ring membership passed +205: ok 674 # correct ring bond data +205: ok 675 # correct ring bond data +205: ok 676 # correct ring bond data +205: ok 677 # correct ring bond data +205: ok 678 # correct ring bond data +205: ok 679 # correct ring bond data +205: ok 680 # correct ring bond data +205: ok 681 # correct ring bond data +205: ok 682 # correct ring bond data +205: ok 683 # correct ring bond data +205: ok 684 # correct ring bond data +205: ok 685 # correct ring bond data +205: ok 686 # correct ring bond data +205: ok 687 # correct ring bond data +205: ok 688 # correct ring bond data +205: ok 689 # correct ring bond data +205: ok 690 # correct ring bond data +205: ok 691 # correct ring bond data +205: ok 692 # correct ring bond data +205: ok 693 # SSSR size matches reference +205: ok 694 # correct SSSR count +205: ok 695 # ring membership passed +205: ok 696 # correct SSSR count +205: ok 697 # ring membership passed +205: ok 698 # correct SSSR count +205: ok 699 # ring membership passed +205: ok 700 # correct SSSR count +205: ok 701 # ring membership passed +205: ok 702 # correct SSSR count +205: ok 703 # ring membership passed +205: ok 704 # correct SSSR count +205: ok 705 # ring membership passed +205: ok 706 # correct SSSR count +205: ok 707 # ring membership passed +205: ok 708 # correct SSSR count +205: ok 709 # ring membership passed +205: ok 710 # correct SSSR count +205: ok 711 # ring membership passed +205: ok 712 # correct SSSR count +205: ok 713 # ring membership passed +205: ok 714 # correct SSSR count +205: ok 715 # ring membership passed +205: ok 716 # correct SSSR count +205: ok 717 # ring membership passed +205: ok 718 # correct SSSR count +205: ok 719 # ring membership passed +205: ok 720 # correct SSSR count +205: ok 721 # ring membership passed +205: ok 722 # correct SSSR count +205: ok 723 # ring membership passed +205: ok 724 # correct SSSR count +205: ok 725 # ring membership passed +205: ok 726 # correct SSSR count +205: ok 727 # ring membership passed +205: ok 728 # correct SSSR count +205: ok 729 # ring membership passed +205: ok 730 # correct ring bond data +205: ok 731 # correct ring bond data +205: ok 732 # correct ring bond data +205: ok 733 # correct ring bond data +205: ok 734 # correct ring bond data +205: ok 735 # correct ring bond data +205: ok 736 # correct ring bond data +205: ok 737 # correct ring bond data +205: ok 738 # correct ring bond data +205: ok 739 # correct ring bond data +205: ok 740 # correct ring bond data +205: ok 741 # correct ring bond data +205: ok 742 # correct ring bond data +205: ok 743 # correct ring bond data +205: ok 744 # correct ring bond data +205: ok 745 # correct ring bond data +205: ok 746 # SSSR size matches reference +205: ok 747 # correct SSSR count +205: ok 748 # ring membership passed +205: ok 749 # correct SSSR count +205: ok 750 # ring membership passed +205: ok 751 # correct SSSR count +205: ok 752 # ring membership passed +205: ok 753 # correct SSSR count +205: ok 754 # ring membership passed +205: ok 755 # correct SSSR count +205: ok 756 # ring membership passed +205: ok 757 # correct SSSR count +205: ok 758 # ring membership passed +205: ok 759 # correct SSSR count +205: ok 760 # ring membership passed +205: ok 761 # correct SSSR count +205: ok 762 # ring membership passed +205: ok 763 # correct SSSR count +205: ok 764 # ring membership passed +205: ok 765 # correct SSSR count +205: ok 766 # ring membership passed +205: ok 767 # correct SSSR count +205: ok 768 # ring membership passed +205: ok 769 # correct SSSR count +205: ok 770 # ring membership passed +205: ok 771 # correct SSSR count +205: ok 772 # ring membership passed +205: ok 773 # correct SSSR count +205: ok 774 # ring membership passed +205: ok 775 # correct SSSR count +205: ok 776 # ring membership passed +205: ok 777 # correct ring bond data +205: ok 778 # correct ring bond data +205: ok 779 # correct ring bond data +205: ok 780 # correct ring bond data +205: ok 781 # correct ring bond data +205: ok 782 # correct ring bond data +205: ok 783 # correct ring bond data +205: ok 784 # correct ring bond data +205: ok 785 # correct ring bond data +205: ok 786 # correct ring bond data +205: ok 787 # correct ring bond data +205: ok 788 # correct ring bond data +205: ok 789 # correct ring bond data +205: ok 790 # correct ring bond data +205: ok 791 # correct ring bond data +205: ok 792 # correct ring bond data +205: ok 793 # correct ring bond data +205: ok 794 # SSSR size matches reference +205: ok 795 # correct SSSR count +205: ok 796 # ring membership passed +205: ok 797 # correct SSSR count +205: ok 798 # ring membership passed +205: ok 799 # correct SSSR count +205: ok 800 # ring membership passed +205: ok 801 # correct SSSR count +205: ok 802 # ring membership passed +205: ok 803 # correct SSSR count +205: ok 804 # ring membership passed +205: ok 805 # correct SSSR count +205: ok 806 # ring membership passed +205: ok 807 # correct SSSR count +205: ok 808 # ring membership passed +205: ok 809 # correct SSSR count +205: ok 810 # ring membership passed +205: ok 811 # correct SSSR count +205: ok 812 # ring membership passed +205: ok 813 # correct SSSR count +205: ok 814 # ring membership passed +205: ok 815 # correct SSSR count +205: ok 816 # ring membership passed +205: ok 817 # correct SSSR count +205: ok 818 # ring membership passed +205: ok 819 # correct SSSR count +205: ok 820 # ring membership passed +205: ok 821 # correct SSSR count +205: ok 822 # ring membership passed +205: ok 823 # correct SSSR count +205: ok 824 # ring membership passed +205: ok 825 # correct SSSR count +205: ok 826 # ring membership passed +205: ok 827 # correct ring bond data +205: ok 828 # correct ring bond data +205: ok 829 # correct ring bond data +205: ok 830 # correct ring bond data +205: ok 831 # correct ring bond data +205: ok 832 # correct ring bond data +205: ok 833 # correct ring bond data +205: ok 834 # correct ring bond data +205: ok 835 # correct ring bond data +205: ok 836 # correct ring bond data +205: ok 837 # correct ring bond data +205: ok 838 # correct ring bond data +205: ok 839 # correct ring bond data +205: ok 840 # correct ring bond data +205: ok 841 # correct ring bond data +205: ok 842 # correct ring bond data +205: ok 843 # correct ring bond data +205: ok 844 # correct ring bond data +205: ok 845 # correct ring bond data +205: ok 846 # correct ring bond data +205: ok 847 # correct ring bond data +205: ok 848 # correct ring bond data +205: ok 849 # SSSR size matches reference +205: ok 850 # correct SSSR count +205: ok 851 # ring membership passed +205: ok 852 # correct SSSR count +205: ok 853 # ring membership passed +205: ok 854 # correct SSSR count +205: ok 855 # ring membership passed +205: ok 856 # correct SSSR count +205: ok 857 # ring membership passed +205: ok 858 # correct SSSR count +205: ok 859 # ring membership passed +205: ok 860 # correct SSSR count +205: ok 861 # ring membership passed +205: ok 862 # correct SSSR count +205: ok 863 # ring membership passed +205: ok 864 # correct SSSR count +205: ok 865 # ring membership passed +205: ok 866 # correct SSSR count +205: ok 867 # ring membership passed +205: ok 868 # correct SSSR count +205: ok 869 # ring membership passed +205: ok 870 # correct SSSR count +205: ok 871 # ring membership passed +205: ok 872 # correct SSSR count +205: ok 873 # ring membership passed +205: ok 874 # correct SSSR count +205: ok 875 # ring membership passed +205: ok 876 # correct SSSR count +205: ok 877 # ring membership passed +205: ok 878 # correct SSSR count +205: ok 879 # ring membership passed +205: ok 880 # correct SSSR count +205: ok 881 # ring membership passed +205: ok 882 # correct SSSR count +205: ok 883 # ring membership passed +205: ok 884 # correct SSSR count +205: ok 885 # ring membership passed +205: ok 886 # correct SSSR count +205: ok 887 # ring membership passed +205: ok 888 # correct SSSR count +205: ok 889 # ring membership passed +205: ok 890 # correct ring bond data +205: ok 891 # correct ring bond data +205: ok 892 # correct ring bond data +205: ok 893 # correct ring bond data +205: ok 894 # correct ring bond data +205: ok 895 # correct ring bond data +205: ok 896 # correct ring bond data +205: ok 897 # correct ring bond data +205: ok 898 # correct ring bond data +205: ok 899 # correct ring bond data +205: ok 900 # correct ring bond data +205: ok 901 # correct ring bond data +205: ok 902 # correct ring bond data +205: ok 903 # correct ring bond data +205: ok 904 # correct ring bond data +205: ok 905 # correct ring bond data +205: ok 906 # correct ring bond data +205: ok 907 # correct ring bond data +205: ok 908 # correct ring bond data +205: ok 909 # correct ring bond data +205: ok 910 # correct ring bond data +205: ok 911 # correct ring bond data +205: ok 912 # correct ring bond data +205: ok 913 # SSSR size matches reference +205: ok 914 # correct SSSR count +205: ok 915 # ring membership passed +205: ok 916 # correct SSSR count +205: ok 917 # ring membership passed +205: ok 918 # correct SSSR count +205: ok 919 # ring membership passed +205: ok 920 # correct SSSR count +205: ok 921 # ring membership passed +205: ok 922 # correct SSSR count +205: ok 923 # ring membership passed +205: ok 924 # correct SSSR count +205: ok 925 # ring membership passed +205: ok 926 # correct SSSR count +205: ok 927 # ring membership passed +205: ok 928 # correct SSSR count +205: ok 929 # ring membership passed +205: ok 930 # correct SSSR count +205: ok 931 # ring membership passed +205: ok 932 # correct SSSR count +205: ok 933 # ring membership passed +205: ok 934 # correct SSSR count +205: ok 935 # ring membership passed +205: ok 936 # correct SSSR count +205: ok 937 # ring membership passed +205: ok 938 # correct SSSR count +205: ok 939 # ring membership passed +205: ok 940 # correct SSSR count +205: ok 941 # ring membership passed +205: ok 942 # correct SSSR count +205: ok 943 # ring membership passed +205: ok 944 # correct SSSR count +205: ok 945 # ring membership passed +205: ok 946 # correct SSSR count +205: ok 947 # ring membership passed +205: ok 948 # correct SSSR count +205: ok 949 # ring membership passed +205: ok 950 # correct SSSR count +205: ok 951 # ring membership passed +205: ok 952 # correct SSSR count +205: ok 953 # ring membership passed +205: ok 954 # correct SSSR count +205: ok 955 # ring membership passed +205: ok 956 # correct ring bond data +205: ok 957 # correct ring bond data +205: ok 958 # correct ring bond data +205: ok 959 # correct ring bond data +205: ok 960 # correct ring bond data +205: ok 961 # correct ring bond data +205: ok 962 # correct ring bond data +205: ok 963 # correct ring bond data +205: ok 964 # correct ring bond data +205: ok 965 # correct ring bond data +205: ok 966 # correct ring bond data +205: ok 967 # correct ring bond data +205: ok 968 # correct ring bond data +205: ok 969 # correct ring bond data +205: ok 970 # correct ring bond data +205: ok 971 # correct ring bond data +205: ok 972 # correct ring bond data +205: ok 973 # correct ring bond data +205: ok 974 # correct ring bond data +205: ok 975 # correct ring bond data +205: ok 976 # correct ring bond data +205: ok 977 # correct ring bond data +205: ok 978 # correct ring bond data +205: ok 979 # SSSR size matches reference +205: ok 980 # correct SSSR count +205: ok 981 # ring membership passed +205: ok 982 # correct SSSR count +205: ok 983 # ring membership passed +205: ok 984 # correct SSSR count +205: ok 985 # ring membership passed +205: ok 986 # correct SSSR count +205: ok 987 # ring membership passed +205: ok 988 # correct SSSR count +205: ok 989 # ring membership passed +205: ok 990 # correct SSSR count +205: ok 991 # ring membership passed +205: ok 992 # correct SSSR count +205: ok 993 # ring membership passed +205: ok 994 # correct SSSR count +205: ok 995 # ring membership passed +205: ok 996 # correct SSSR count +205: ok 997 # ring membership passed +205: ok 998 # correct SSSR count +205: ok 999 # ring membership passed +205: ok 1000 # correct SSSR count +205: ok 1001 # ring membership passed +205: ok 1002 # correct SSSR count +205: ok 1003 # ring membership passed +205: ok 1004 # correct SSSR count +205: ok 1005 # ring membership passed +205: ok 1006 # correct SSSR count +205: ok 1007 # ring membership passed +205: ok 1008 # correct SSSR count +205: ok 1009 # ring membership passed +205: ok 1010 # correct SSSR count +205: ok 1011 # ring membership passed +205: ok 1012 # correct SSSR count +205: ok 1013 # ring membership passed +205: ok 1014 # correct SSSR count +205: ok 1015 # ring membership passed +205: ok 1016 # correct SSSR count +205: ok 1017 # ring membership passed +205: ok 1018 # correct SSSR count +205: ok 1019 # ring membership passed +205: ok 1020 # correct SSSR count +205: ok 1021 # ring membership passed +205: ok 1022 # correct ring bond data +205: ok 1023 # correct ring bond data +205: ok 1024 # correct ring bond data +205: ok 1025 # correct ring bond data +205: ok 1026 # correct ring bond data +205: ok 1027 # correct ring bond data +205: ok 1028 # correct ring bond data +205: ok 1029 # correct ring bond data +205: ok 1030 # correct ring bond data +205: ok 1031 # correct ring bond data +205: ok 1032 # correct ring bond data +205: ok 1033 # correct ring bond data +205: ok 1034 # correct ring bond data +205: ok 1035 # correct ring bond data +205: ok 1036 # correct ring bond data +205: ok 1037 # correct ring bond data +205: ok 1038 # correct ring bond data +205: ok 1039 # correct ring bond data +205: ok 1040 # correct ring bond data +205: ok 1041 # correct ring bond data +205: ok 1042 # correct ring bond data +205: ok 1043 # correct ring bond data +205: ok 1044 # correct ring bond data +205: ok 1045 # SSSR size matches reference 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# correct ring bond data +205: ok 1100 # correct ring bond data +205: ok 1101 # correct ring bond data +205: ok 1102 # correct ring bond data +205: ok 1103 # correct ring bond data +205: ok 1104 # correct ring bond data +205: ok 1105 # correct ring bond data +205: ok 1106 # SSSR size matches reference +205: ok 1107 # correct SSSR count +205: ok 1108 # ring membership passed +205: ok 1109 # correct SSSR count +205: ok 1110 # ring membership passed +205: ok 1111 # correct SSSR count +205: ok 1112 # ring membership passed +205: ok 1113 # correct SSSR count +205: ok 1114 # ring membership passed +205: ok 1115 # correct SSSR count +205: ok 1116 # ring membership passed +205: ok 1117 # correct SSSR count +205: ok 1118 # ring membership passed +205: ok 1119 # correct SSSR count +205: ok 1120 # ring membership passed +205: ok 1121 # correct SSSR count +205: ok 1122 # ring membership passed +205: ok 1123 # correct SSSR count +205: ok 1124 # ring membership passed +205: ok 1125 # correct SSSR 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+205: ok 1152 # correct ring bond data +205: ok 1153 # correct ring bond data +205: ok 1154 # correct ring bond data +205: ok 1155 # correct ring bond data +205: ok 1156 # correct ring bond data +205: ok 1157 # correct ring bond data +205: ok 1158 # correct ring bond data +205: ok 1159 # SSSR size matches reference +205: ok 1160 # correct SSSR count +205: ok 1161 # ring membership passed +205: ok 1162 # correct SSSR count +205: ok 1163 # ring membership passed +205: ok 1164 # correct SSSR count +205: ok 1165 # ring membership passed +205: ok 1166 # correct SSSR count +205: ok 1167 # ring membership passed +205: ok 1168 # correct SSSR count +205: ok 1169 # ring membership passed +205: ok 1170 # correct SSSR count +205: ok 1171 # ring membership passed +205: ok 1172 # correct SSSR count +205: ok 1173 # ring membership passed +205: ok 1174 # correct SSSR count +205: ok 1175 # ring membership passed +205: ok 1176 # correct SSSR count +205: ok 1177 # ring membership passed +205: ok 1178 # 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ring bond data +205: ok 1232 # correct ring bond data +205: ok 1233 # correct ring bond data +205: ok 1234 # correct ring bond data +205: ok 1235 # correct ring bond data +205: ok 1236 # correct ring bond data +205: ok 1237 # correct ring bond data +205: ok 1238 # correct ring bond data +205: ok 1239 # correct ring bond data +205: ok 1240 # correct ring bond data +205: ok 1241 # correct ring bond data +205: ok 1242 # correct ring bond data +205: ok 1243 # correct ring bond data +205: ok 1244 # correct ring bond data +205: ok 1245 # correct ring bond data +205: ok 1246 # correct ring bond data +205: ok 1247 # correct ring bond data +205: ok 1248 # correct ring bond data +205: ok 1249 # correct ring bond data +205: ok 1250 # correct ring bond data +205: ok 1251 # SSSR size matches reference +205: ok 1252 # correct SSSR count +205: ok 1253 # ring membership passed +205: ok 1254 # correct SSSR count +205: ok 1255 # ring membership passed +205: ok 1256 # correct SSSR count +205: ok 1257 # ring membership passed +205: ok 1258 # correct SSSR count +205: ok 1259 # ring membership passed +205: ok 1260 # correct SSSR count +205: ok 1261 # ring membership passed +205: ok 1262 # correct SSSR count +205: ok 1263 # ring membership passed +205: ok 1264 # correct SSSR count +205: ok 1265 # ring membership passed +205: ok 1266 # correct SSSR count +205: ok 1267 # ring membership passed +205: ok 1268 # correct SSSR count +205: ok 1269 # ring membership passed +205: ok 1270 # correct SSSR count +205: ok 1271 # ring membership passed +205: ok 1272 # correct SSSR count +205: ok 1273 # ring membership passed +205: ok 1274 # correct SSSR count +205: ok 1275 # ring membership passed +205: ok 1276 # correct SSSR count +205: ok 1277 # ring membership passed +205: ok 1278 # correct SSSR count +205: ok 1279 # ring membership passed +205: ok 1280 # correct SSSR count +205: ok 1281 # ring membership passed +205: ok 1282 # correct SSSR count +205: ok 1283 # ring membership passed +205: ok 1284 # correct SSSR count +205: ok 1285 # ring membership passed +205: ok 1286 # correct SSSR count +205: ok 1287 # ring membership passed +205: ok 1288 # correct SSSR count +205: ok 1289 # ring membership passed +205: ok 1290 # correct SSSR count +205: ok 1291 # ring membership passed +205: ok 1292 # correct ring bond data +205: ok 1293 # correct ring bond data +205: ok 1294 # correct ring bond data +205: ok 1295 # correct ring bond data +205: ok 1296 # correct ring bond data +205: ok 1297 # correct ring bond data +205: ok 1298 # correct ring bond data +205: ok 1299 # correct ring bond data +205: ok 1300 # correct ring bond data +205: ok 1301 # correct ring bond data +205: ok 1302 # correct ring bond data +205: ok 1303 # correct ring bond data +205: ok 1304 # correct ring bond data +205: ok 1305 # correct ring bond data +205: ok 1306 # SSSR size matches reference +205: ok 1307 # correct SSSR count +205: ok 1308 # ring membership passed +205: ok 1309 # correct SSSR count +205: ok 1310 # ring 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1337 # correct ring bond data +205: ok 1338 # correct ring bond data +205: ok 1339 # correct ring bond data +205: ok 1340 # correct ring bond data +205: ok 1341 # correct ring bond data +205: ok 1342 # correct ring bond data +205: ok 1343 # correct ring bond data +205: ok 1344 # correct ring bond data +205: ok 1345 # correct ring bond data +205: ok 1346 # correct ring bond data +205: ok 1347 # correct ring bond data +205: ok 1348 # correct ring bond data +205: ok 1349 # correct ring bond data +205: ok 1350 # correct ring bond data +205: ok 1351 # correct ring bond data +205: ok 1352 # correct ring bond data +205: ok 1353 # correct ring bond data +205: ok 1354 # correct ring bond data +205: ok 1355 # correct ring bond data +205: ok 1356 # correct ring bond data +205: ok 1357 # SSSR size matches reference +205: ok 1358 # correct SSSR count +205: ok 1359 # ring membership passed +205: ok 1360 # correct SSSR count +205: ok 1361 # ring membership passed +205: ok 1362 # correct SSSR count 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1416 # correct ring bond data +205: ok 1417 # correct ring bond data +205: ok 1418 # correct ring bond data +205: ok 1419 # SSSR size matches reference +205: ok 1420 # correct SSSR count +205: ok 1421 # ring membership passed +205: ok 1422 # correct SSSR count +205: ok 1423 # ring membership passed +205: ok 1424 # correct SSSR count +205: ok 1425 # ring membership passed +205: ok 1426 # correct SSSR count +205: ok 1427 # ring membership passed +205: ok 1428 # correct SSSR count +205: ok 1429 # ring membership passed +205: ok 1430 # correct SSSR count +205: ok 1431 # ring membership passed +205: ok 1432 # correct SSSR count +205: ok 1433 # ring membership passed +205: ok 1434 # correct SSSR count +205: ok 1435 # ring membership passed +205: ok 1436 # correct SSSR count +205: ok 1437 # ring membership passed +205: ok 1438 # correct SSSR count +205: ok 1439 # ring membership passed +205: ok 1440 # correct SSSR count +205: ok 1441 # ring membership passed +205: ok 1442 # correct SSSR count +205: ok 1443 # ring membership passed +205: ok 1444 # correct SSSR count +205: ok 1445 # ring membership passed +205: ok 1446 # correct SSSR count +205: ok 1447 # ring membership passed +205: ok 1448 # correct SSSR count +205: ok 1449 # ring membership passed +205: ok 1450 # correct SSSR count +205: ok 1451 # ring membership passed +205: ok 1452 # correct SSSR count +205: ok 1453 # ring membership passed +205: ok 1454 # correct ring bond data +205: ok 1455 # correct ring bond data +205: ok 1456 # correct ring bond data +205: ok 1457 # correct ring bond data +205: ok 1458 # correct ring bond data +205: ok 1459 # correct ring bond data +205: ok 1460 # correct ring bond data +205: ok 1461 # correct ring bond data +205: ok 1462 # correct ring bond data +205: ok 1463 # correct ring bond data +205: ok 1464 # correct ring bond data +205: ok 1465 # correct ring bond data +205: ok 1466 # correct ring bond data +205: ok 1467 # correct ring bond data +205: ok 1468 # correct ring bond data +205: ok 1469 # correct ring bond data +205: ok 1470 # SSSR size matches reference +205: ok 1471 # correct SSSR count +205: ok 1472 # ring membership passed +205: ok 1473 # correct SSSR count +205: ok 1474 # ring membership passed +205: ok 1475 # correct SSSR count +205: ok 1476 # ring membership passed +205: ok 1477 # correct SSSR count +205: ok 1478 # ring membership passed +205: ok 1479 # correct SSSR count +205: ok 1480 # ring membership passed +205: ok 1481 # correct SSSR count +205: ok 1482 # ring membership passed +205: ok 1483 # correct SSSR count +205: ok 1484 # ring membership passed +205: ok 1485 # correct SSSR count +205: ok 1486 # ring membership passed +205: ok 1487 # correct SSSR count +205: ok 1488 # ring membership passed +205: ok 1489 # correct SSSR count +205: ok 1490 # ring membership passed +205: ok 1491 # correct SSSR count +205: ok 1492 # ring membership passed +205: ok 1493 # correct SSSR count +205: ok 1494 # ring membership passed +205: ok 1495 # correct SSSR count +205: ok 1496 # ring membership passed +205: ok 1497 # correct SSSR count +205: ok 1498 # ring membership passed +205: ok 1499 # correct SSSR count +205: ok 1500 # ring membership passed +205: ok 1501 # correct ring bond data +205: ok 1502 # correct ring bond data +205: ok 1503 # correct ring bond data +205: ok 1504 # correct ring bond data +205: ok 1505 # correct ring bond data +205: ok 1506 # correct ring bond data +205: ok 1507 # correct ring bond data +205: ok 1508 # correct ring bond data +205: ok 1509 # correct ring bond data +205: ok 1510 # correct ring bond data +205: ok 1511 # correct ring bond data +205: ok 1512 # correct ring bond data +205: ok 1513 # correct ring bond data +205: ok 1514 # correct ring bond data +205: ok 1515 # correct ring bond data +205: ok 1516 # correct ring bond data +205: ok 1517 # correct ring bond data +205: ok 1518 # correct ring bond data +205: ok 1519 # correct ring bond data +205: ok 1520 # SSSR size matches reference +205: ok 1521 # correct SSSR count +205: ok 1522 # ring membership passed +205: ok 1523 # correct SSSR count +205: ok 1524 # ring membership passed +205: ok 1525 # correct SSSR count +205: ok 1526 # ring membership passed +205: ok 1527 # correct SSSR count +205: ok 1528 # ring membership passed +205: ok 1529 # correct SSSR count +205: ok 1530 # ring membership passed +205: ok 1531 # correct SSSR count +205: ok 1532 # ring membership passed +205: ok 1533 # correct SSSR count +205: ok 1534 # ring membership passed +205: ok 1535 # correct SSSR count +205: ok 1536 # ring membership passed +205: ok 1537 # correct SSSR count +205: ok 1538 # ring membership passed +205: ok 1539 # correct SSSR count +205: ok 1540 # ring membership passed +205: ok 1541 # correct SSSR count +205: ok 1542 # ring membership passed +205: ok 1543 # correct SSSR count +205: ok 1544 # ring membership passed +205: ok 1545 # correct SSSR count +205: ok 1546 # ring membership passed +205: ok 1547 # correct SSSR count +205: ok 1548 # ring membership passed +205: ok 1549 # correct SSSR count +205: ok 1550 # ring membership passed +205: ok 1551 # correct SSSR count +205: ok 1552 # ring membership passed +205: ok 1553 # correct SSSR count +205: ok 1554 # ring membership passed +205: ok 1555 # correct SSSR count +205: ok 1556 # ring membership passed +205: ok 1557 # correct ring bond data +205: ok 1558 # correct ring bond data +205: ok 1559 # correct ring bond data +205: ok 1560 # correct ring bond data +205: ok 1561 # correct ring bond data +205: ok 1562 # correct ring bond data +205: ok 1563 # correct ring bond data +205: ok 1564 # correct ring bond data +205: ok 1565 # correct ring bond data +205: ok 1566 # correct ring bond data +205: ok 1567 # correct ring bond data +205: ok 1568 # SSSR size matches reference +205: ok 1569 # correct SSSR count +205: ok 1570 # ring membership passed +205: ok 1571 # correct SSSR count +205: ok 1572 # ring membership passed +205: ok 1573 # correct SSSR count +205: ok 1574 # ring membership passed +205: ok 1575 # correct SSSR count +205: ok 1576 # ring membership passed +205: ok 1577 # correct SSSR count +205: ok 1578 # ring membership passed +205: ok 1579 # correct SSSR count +205: ok 1580 # ring membership passed +205: ok 1581 # correct SSSR count +205: ok 1582 # ring membership passed +205: ok 1583 # correct SSSR count +205: ok 1584 # ring membership passed +205: ok 1585 # correct SSSR count +205: ok 1586 # ring membership passed +205: ok 1587 # correct SSSR count +205: ok 1588 # ring membership passed +205: ok 1589 # correct SSSR count +205: ok 1590 # ring membership passed +205: ok 1591 # correct SSSR count +205: ok 1592 # ring membership passed +205: ok 1593 # correct ring bond data +205: ok 1594 # correct ring bond data +205: ok 1595 # correct ring bond data +205: ok 1596 # correct ring bond data +205: ok 1597 # correct ring bond data +205: ok 1598 # correct ring bond data +205: ok 1599 # correct ring bond data +205: ok 1600 # correct ring bond data +205: ok 1601 # correct ring bond data +205: ok 1602 # correct ring bond data +205: ok 1603 # correct ring bond data +205: ok 1604 # correct ring bond data +205: ok 1605 # correct ring bond data +205: ok 1606 # correct ring bond data +205: ok 1607 # correct ring bond data +205: ok 1608 # correct ring bond data +205: ok 1609 # correct ring bond data +205: ok 1610 # correct ring bond data +205: ok 1611 # correct ring bond data +205: ok 1612 # SSSR size matches reference +205: ok 1613 # correct SSSR count +205: ok 1614 # ring membership passed +205: ok 1615 # correct SSSR count +205: ok 1616 # ring membership passed +205: ok 1617 # correct SSSR count +205: ok 1618 # ring membership passed +205: ok 1619 # correct SSSR count +205: ok 1620 # ring membership passed +205: ok 1621 # correct SSSR count +205: ok 1622 # ring membership passed +205: ok 1623 # correct SSSR count +205: ok 1624 # ring membership passed +205: ok 1625 # correct SSSR count +205: ok 1626 # ring membership passed +205: ok 1627 # correct SSSR count +205: ok 1628 # ring membership passed +205: ok 1629 # correct SSSR count +205: ok 1630 # ring membership passed +205: ok 1631 # correct SSSR count +205: ok 1632 # ring membership passed +205: ok 1633 # correct SSSR count +205: ok 1634 # ring membership passed +205: ok 1635 # correct SSSR count +205: ok 1636 # ring membership passed +205: ok 1637 # correct SSSR count +205: ok 1638 # ring membership passed +205: ok 1639 # correct SSSR count +205: ok 1640 # ring membership passed +205: ok 1641 # correct SSSR count +205: ok 1642 # ring membership passed +205: ok 1643 # correct SSSR count +205: ok 1644 # ring membership passed +205: ok 1645 # correct SSSR count +205: ok 1646 # ring membership passed +205: ok 1647 # correct SSSR count +205: ok 1648 # ring membership passed +205: ok 1649 # correct SSSR count +205: ok 1650 # ring membership passed +205: ok 1651 # correct ring bond data +205: ok 1652 # correct ring bond data +205: ok 1653 # correct ring bond data +205: ok 1654 # correct ring bond data +205: ok 1655 # correct ring bond data +205: ok 1656 # correct ring bond data +205: ok 1657 # correct ring bond data +205: ok 1658 # correct ring bond data +205: ok 1659 # correct ring bond data +205: ok 1660 # correct ring bond data +205: ok 1661 # correct ring bond data +205: ok 1662 # correct ring bond data +205: ok 1663 # correct ring bond data +205: ok 1664 # correct ring bond data +205: ok 1665 # correct ring bond data +205: ok 1666 # correct ring bond data +205: ok 1667 # correct ring bond data +205: ok 1668 # correct ring bond data +205: ok 1669 # correct ring bond data +205: ok 1670 # SSSR size matches reference +205: ok 1671 # correct SSSR count +205: ok 1672 # ring membership passed +205: ok 1673 # correct SSSR count +205: ok 1674 # ring membership passed +205: ok 1675 # correct SSSR count +205: ok 1676 # ring membership passed +205: ok 1677 # correct SSSR count +205: ok 1678 # ring membership passed +205: ok 1679 # correct SSSR count +205: ok 1680 # ring membership passed +205: ok 1681 # correct SSSR count +205: ok 1682 # ring membership passed +205: ok 1683 # correct SSSR count +205: ok 1684 # ring membership passed +205: ok 1685 # correct SSSR count +205: ok 1686 # ring membership passed +205: ok 1687 # correct SSSR count +205: ok 1688 # ring membership passed +205: ok 1689 # correct SSSR count +205: ok 1690 # ring membership passed +205: ok 1691 # correct SSSR count +205: ok 1692 # ring membership passed +205: ok 1693 # correct SSSR count +205: ok 1694 # ring membership passed +205: ok 1695 # correct SSSR count +205: ok 1696 # ring membership passed +205: ok 1697 # correct SSSR count +205: ok 1698 # ring membership passed +205: ok 1699 # correct SSSR count +205: ok 1700 # ring membership passed +205: ok 1701 # correct SSSR count +205: ok 1702 # ring membership passed +205: ok 1703 # correct SSSR count +205: ok 1704 # ring membership passed +205: ok 1705 # correct SSSR count +205: ok 1706 # ring membership passed +205: ok 1707 # correct SSSR count +205: ok 1708 # ring membership passed +205: ok 1709 # correct ring bond data +205: ok 1710 # correct ring bond data +205: ok 1711 # correct ring bond data +205: ok 1712 # correct ring bond data +205: ok 1713 # correct ring bond data +205: ok 1714 # correct ring bond data +205: ok 1715 # correct ring bond data +205: ok 1716 # correct ring bond data +205: ok 1717 # correct ring bond data +205: ok 1718 # correct ring bond data +205: ok 1719 # correct ring bond data +205: ok 1720 # correct ring bond data +205: ok 1721 # correct ring bond data +205: ok 1722 # correct ring bond data +205: ok 1723 # correct ring bond data +205: ok 1724 # correct ring bond data +205: ok 1725 # correct ring bond data +205: ok 1726 # correct ring bond data +205: ok 1727 # correct ring bond data +205: ok 1728 # correct ring bond data +205: ok 1729 # correct ring bond data +205: ok 1730 # correct ring bond data +205: ok 1731 # correct ring bond data +205: ok 1732 # SSSR size matches reference +205: ok 1733 # correct SSSR count +205: ok 1734 # ring membership passed +205: ok 1735 # correct SSSR count +205: ok 1736 # ring membership passed +205: ok 1737 # correct SSSR count +205: ok 1738 # ring membership passed +205: ok 1739 # correct SSSR count +205: ok 1740 # ring membership passed +205: ok 1741 # correct SSSR count +205: ok 1742 # ring membership passed +205: ok 1743 # correct SSSR count +205: ok 1744 # ring membership passed +205: ok 1745 # correct SSSR count +205: ok 1746 # ring membership passed +205: ok 1747 # correct SSSR count +205: ok 1748 # ring membership passed +205: ok 1749 # correct SSSR count +205: ok 1750 # ring membership passed +205: ok 1751 # correct SSSR count +205: ok 1752 # ring membership passed +205: ok 1753 # correct SSSR count +205: ok 1754 # ring membership passed +205: ok 1755 # correct SSSR count +205: ok 1756 # ring membership passed +205: ok 1757 # correct SSSR count +205: ok 1758 # ring membership passed +205: ok 1759 # correct SSSR count +205: ok 1760 # ring membership passed +205: ok 1761 # correct SSSR count +205: ok 1762 # ring membership passed +205: ok 1763 # correct SSSR count +205: ok 1764 # ring membership passed +205: ok 1765 # correct SSSR count +205: ok 1766 # ring membership passed +205: ok 1767 # correct SSSR count +205: ok 1768 # ring membership passed +205: ok 1769 # correct SSSR count +205: ok 1770 # ring membership passed +205: ok 1771 # correct SSSR count +205: ok 1772 # ring membership passed +205: ok 1773 # correct SSSR count +205: ok 1774 # ring membership passed +205: ok 1775 # correct ring bond data +205: ok 1776 # correct ring bond data +205: ok 1777 # correct ring bond data +205: ok 1778 # correct ring bond data +205: ok 1779 # correct ring bond data +205: ok 1780 # correct ring bond data +205: ok 1781 # correct ring bond data +205: ok 1782 # correct ring bond data +205: ok 1783 # correct ring bond data +205: ok 1784 # correct ring bond data +205: ok 1785 # correct ring bond data +205: ok 1786 # correct ring bond data +205: ok 1787 # correct ring bond data +205: ok 1788 # correct ring bond data +205: ok 1789 # correct ring bond data +205: ok 1790 # correct ring bond data +205: ok 1791 # SSSR size matches reference +205: ok 1792 # correct SSSR count +205: ok 1793 # ring membership passed +205: ok 1794 # correct SSSR count +205: ok 1795 # ring membership passed +205: ok 1796 # correct SSSR count +205: ok 1797 # ring membership passed +205: ok 1798 # correct SSSR count +205: ok 1799 # ring membership passed +205: ok 1800 # correct SSSR count +205: ok 1801 # ring membership passed +205: ok 1802 # correct SSSR count +205: ok 1803 # ring membership passed +205: ok 1804 # correct SSSR count +205: ok 1805 # ring membership passed +205: ok 1806 # correct SSSR count +205: ok 1807 # ring membership passed +205: ok 1808 # correct SSSR count +205: ok 1809 # ring membership passed +205: ok 1810 # correct SSSR count +205: ok 1811 # ring membership passed +205: ok 1812 # correct SSSR count +205: ok 1813 # ring membership passed +205: ok 1814 # correct SSSR count +205: ok 1815 # ring membership passed +205: ok 1816 # correct SSSR count +205: ok 1817 # ring membership passed +205: ok 1818 # correct SSSR count +205: ok 1819 # ring membership passed +205: ok 1820 # correct SSSR count +205: ok 1821 # ring membership passed +205: ok 1822 # correct SSSR count +205: ok 1823 # ring membership passed +205: ok 1824 # correct ring bond data +205: ok 1825 # correct ring bond data +205: ok 1826 # correct ring bond data +205: ok 1827 # correct ring bond data +205: ok 1828 # correct ring bond data +205: ok 1829 # correct ring bond data +205: ok 1830 # correct ring bond data +205: ok 1831 # correct ring bond data +205: ok 1832 # correct ring bond data +205: ok 1833 # correct ring bond data +205: ok 1834 # correct ring bond data +205: ok 1835 # correct ring bond data +205: ok 1836 # correct ring bond data +205: ok 1837 # correct ring bond data +205: ok 1838 # correct ring bond data +205: ok 1839 # correct ring bond data +205: ok 1840 # SSSR size matches reference +205: ok 1841 # correct SSSR count +205: ok 1842 # ring membership passed +205: ok 1843 # correct SSSR count +205: ok 1844 # ring membership passed +205: ok 1845 # correct SSSR count +205: ok 1846 # ring membership passed +205: ok 1847 # correct SSSR count +205: ok 1848 # ring membership passed +205: ok 1849 # correct SSSR count +205: ok 1850 # ring membership passed +205: ok 1851 # correct SSSR count +205: ok 1852 # ring membership passed +205: ok 1853 # correct SSSR count +205: ok 1854 # ring membership passed +205: ok 1855 # correct SSSR count +205: ok 1856 # ring membership passed +205: ok 1857 # correct SSSR count +205: ok 1858 # ring membership passed +205: ok 1859 # correct SSSR count +205: ok 1860 # ring membership passed +205: ok 1861 # correct SSSR count +205: ok 1862 # ring membership passed +205: ok 1863 # correct SSSR count +205: ok 1864 # ring membership passed +205: ok 1865 # correct SSSR count +205: ok 1866 # ring membership passed +205: ok 1867 # correct SSSR count +205: ok 1868 # ring membership passed +205: ok 1869 # correct SSSR count +205: ok 1870 # ring membership passed +205: ok 1871 # correct SSSR count +205: ok 1872 # ring membership passed +205: ok 1873 # correct ring bond data +205: ok 1874 # correct ring bond data +205: ok 1875 # correct ring bond data +205: ok 1876 # correct ring bond data +205: ok 1877 # correct ring bond data +205: ok 1878 # correct ring bond data +205: ok 1879 # correct ring bond data +205: ok 1880 # correct ring bond data +205: ok 1881 # correct ring bond data +205: ok 1882 # correct ring bond data +205: ok 1883 # correct ring bond data +205: ok 1884 # correct ring bond data +205: ok 1885 # correct ring bond data +205: ok 1886 # correct ring bond data +205: ok 1887 # correct ring bond data +205: ok 1888 # correct ring bond data +205: ok 1889 # SSSR size matches reference +205: ok 1890 # correct SSSR count +205: ok 1891 # ring membership passed +205: ok 1892 # correct SSSR count +205: ok 1893 # ring membership passed +205: ok 1894 # correct SSSR count +205: ok 1895 # ring membership passed +205: ok 1896 # correct SSSR count +205: ok 1897 # ring membership passed +205: ok 1898 # correct SSSR count +205: ok 1899 # ring membership passed +205: ok 1900 # correct SSSR count +205: ok 1901 # ring membership passed +205: ok 1902 # correct SSSR count +205: ok 1903 # ring membership passed +205: ok 1904 # correct SSSR count +205: ok 1905 # ring membership passed +205: ok 1906 # correct SSSR count +205: ok 1907 # ring membership passed +205: ok 1908 # correct SSSR count +205: ok 1909 # ring membership passed +205: ok 1910 # correct SSSR count +205: ok 1911 # ring membership passed +205: ok 1912 # correct SSSR count +205: ok 1913 # ring membership passed +205: ok 1914 # correct SSSR count +205: ok 1915 # ring membership passed +205: ok 1916 # correct SSSR count +205: ok 1917 # ring membership passed +205: ok 1918 # correct SSSR count +205: ok 1919 # ring membership passed +205: ok 1920 # correct SSSR count +205: ok 1921 # ring membership passed +205: ok 1922 # correct ring bond data +205: ok 1923 # correct ring bond data +205: ok 1924 # correct ring bond data +205: ok 1925 # correct ring bond data +205: ok 1926 # correct ring bond data +205: ok 1927 # correct ring bond data +205: ok 1928 # correct ring bond data +205: ok 1929 # correct ring bond data +205: ok 1930 # correct ring bond data +205: ok 1931 # correct ring bond data +205: ok 1932 # correct ring bond data +205: ok 1933 # correct ring bond data +205: ok 1934 # correct ring bond data +205: ok 1935 # correct ring bond data +205: ok 1936 # correct ring bond data +205: ok 1937 # correct ring bond data +205: ok 1938 # SSSR size matches reference +205: ok 1939 # correct SSSR count +205: ok 1940 # ring membership passed +205: ok 1941 # correct SSSR count +205: ok 1942 # ring membership passed +205: ok 1943 # correct SSSR count +205: ok 1944 # ring membership passed +205: ok 1945 # correct SSSR count +205: ok 1946 # ring membership passed +205: ok 1947 # correct SSSR count +205: ok 1948 # ring membership passed +205: ok 1949 # correct SSSR count +205: ok 1950 # ring membership passed +205: ok 1951 # correct SSSR count +205: ok 1952 # ring membership passed +205: ok 1953 # correct SSSR count +205: ok 1954 # ring membership passed +205: ok 1955 # correct SSSR count +205: ok 1956 # ring membership passed +205: ok 1957 # correct SSSR count +205: ok 1958 # ring membership passed +205: ok 1959 # correct SSSR count +205: ok 1960 # ring membership passed +205: ok 1961 # correct SSSR count +205: ok 1962 # ring membership passed +205: ok 1963 # correct SSSR count +205: ok 1964 # ring membership passed +205: ok 1965 # correct SSSR count +206: 206: # Testing SMARTS... 206: ok 1 # molecule passed tests 206: ok 2 # molecule passed tests @@ -128351,6 +50870,28388 @@ 206: ok 132 # molecule passed tests 206: ok 133 # molecule passed tests 206: ok 134 # molecule passed tests +207: # Testing SMARTS Parsing... +207: ok 1 +207: ok 2 +207: ok 3 +207: ok 4 +207: ok 5 +207: ok 6 +207: ok 7 +207: ok 8 +207: ok 9 +207: ok 10 +207: ok 11 +207: ok 12 +207: ok 13 +207: ok 14 +207: ok 15 +207: ok 16 +207: ok 17 +207: ok 18 +207: ok 19 +207: ok 20 +207: ok 21 +207: ok 22 +207: ok 23 +207: ok 24 +207: ok 25 +207: ok 26 +207: ok 27 +207: ok 28 +207: ok 29 +207: ok 30 +207: ok 31 +207: ok 32 +207: ok 33 +207: ok 34 +207: ok 35 +207: ok 36 +207: ok 37 +207: ok 38 +207: ok 39 +207: ok 40 +207: ok 41 +207: ok 42 +207: ok 43 +207: ok 44 +207: ok 45 +207: ok 46 +207: ok 47 +207: ok 48 +207: ok 49 +207: ok 50 +207: ok 51 +207: ok 52 +207: ok 53 +207: ok 54 +207: ok 55 +207: ok 56 +207: ok 57 +207: ok 58 +207: ok 59 +207: ok 60 +207: ok 61 +207: ok 62 +207: ok 63 +207: ok 64 +207: ok 65 +207: ok 66 +207: ok 67 +207: ok 68 +207: ok 69 +207: ok 70 +207: ok 71 +207: ok 72 +207: ok 73 +207: ok 74 +207: ok 75 +207: ok 76 +207: ok 77 +207: ok 78 +207: ok 79 +207: ok 80 +207: ok 81 +207: ok 82 +207: ok 83 +207: ok 84 +207: ok 85 +207: ok 86 +207: ok 87 +207: ok 88 +207: ok 89 +207: ok 90 +207: ok 91 +207: ok 92 +207: ok 93 +207: ok 94 +207: ok 95 +207: ok 96 +207: ok 97 +207: ok 98 +207: ok 99 +207: ok 100 +207: ok 101 +207: ok 102 +207: ok 103 +207: ok 104 +207: ok 105 +207: ok 106 +207: ok 107 +207: ok 108 +207: ok 109 +207: ok 110 +207: ok 111 +207: ok 112 +207: ok 113 +207: ok 114 +207: ok 115 +207: ok 116 +207: ok 117 +207: ok 118 +207: ok 119 +207: ok 120 +207: ok 121 +207: ok 122 +207: ok 123 +207: ok 124 +207: ok 125 +207: ok 126 +207: ok 127 +207: ok 128 +207: ok 129 +207: ok 130 +207: ok 131 +207: ok 132 +207: ok 133 +207: ok 134 +207: ok 135 +207: ok 136 +207: ok 137 +207: ok 138 +207: ok 139 +207: ok 140 +207: ok 141 +207: ok 142 +207: ok 143 +207: ok 144 +207: ok 145 +207: ok 146 +207: ok 147 +207: ok 148 +207: ok 149 +207: ok 150 +207: ok 151 +207: ok 152 +207: ok 153 +207: ok 154 +207: ok 155 +207: ok 156 +207: ok 157 +207: ok 158 +207: ok 159 +207: ok 160 +207: ok 161 +207: ok 162 +207: ok 163 +207: ok 164 +207: ok 165 +207: ok 166 +207: ok 167 +207: ok 168 +207: ok 169 +207: ok 170 +207: ok 171 +207: ok 172 +207: ok 173 +207: ok 174 +207: ok 175 +207: ok 176 +207: ok 177 +207: ok 178 +207: ok 179 +207: ok 180 +207: ok 181 +207: ok 182 +207: ok 183 +207: ok 184 +207: ok 185 +207: ok 186 +207: ok 187 +207: ok 188 +207: ok 189 +207: ok 190 +207: ok 191 +207: ok 192 +207: ok 193 +207: ok 194 +207: ok 195 +207: ok 196 +207: ok 197 +207: ok 198 +207: ok 199 +207: ok 200 +207: ok 201 +207: ok 202 +207: ok 203 +207: ok 204 +207: ok 205 +207: ok 206 +207: ok 207 +207: ok 208 +207: ok 209 +207: ok 210 +207: ok 211 +207: ok 212 +207: ok 213 +207: ok 214 +207: ok 215 +207: ok 216 +207: ok 217 +207: ok 218 +207: ok 219 +207: ok 220 +207: ok 221 +207: ok 222 +207: ok 223 +207: ok 224 +207: ok 225 +207: ok 226 +207: ok 227 +207: ok 228 +207: 1..228 +208: +174/229 Test #65: test_lssr_3 ...................... Passed 1.04 sec +175/229 Test #191: test_invalidsmiles_1 ............. Passed 0.19 sec +176/229 Test #193: test_logp_psa_1 .................. Passed 0.18 sec +177/229 Test #196: test_math_3 ...................... Passed 0.17 sec +178/229 Test #198: test_mol_1 ....................... Passed 0.16 sec +179/229 Test #199: test_pdbreadfile_1 ............... Passed 0.15 sec +180/229 Test #207: test_smartsparse_1 ............... Passed 0.11 sec +test 211 + Start 211: inchiSamples.sdf_Test + +211: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" +211: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +211: Environment variables: +211: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +211: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +211: Test timeout computed to be: 1500 +test 212 + Start 212: inchiSamplesTechMan.sdf_Test + +212: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" +212: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +212: Environment variables: +212: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +212: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +212: Test timeout computed to be: 1500 +test 213 + Start 213: inchiSteffen_PubChem.smi_Test + +213: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" +213: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +213: Environment variables: +213: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +213: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +213: Test timeout computed to be: 1500 +test 214 + Start 214: pytest_babel + +214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" +214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +214: Test timeout computed to be: 1500 +test 215 + Start 215: pytest_sym + +215: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" +215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +215: Test timeout computed to be: 1500 +test 216 + Start 216: pytest_smartssym + +216: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_smartssym.cmake" +216: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +216: Test timeout computed to be: 1500 +test 217 + Start 217: pytest_fastsearch + +217: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_fastsearch.cmake" +217: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +217: Test timeout computed to be: 1500 +test 218 + Start 218: pytest_distgeom + +218: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_distgeom.cmake" +218: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +218: Test timeout computed to be: 1500 +test 219 + Start 219: pytest_unique + +219: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake" +219: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +219: Test timeout computed to be: 1500 +test 220 + Start 220: pytest_kekule + +220: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_kekule.cmake" +220: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +220: Test timeout computed to be: 1500 +test 221 + Start 221: pytest_pdbformat + +221: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_pdbformat.cmake" +221: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +221: Test timeout computed to be: 1500 +test 222 + Start 222: pytest_RInChI + +222: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_RInChI.cmake" +222: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +222: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb1_974.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb6_623.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb9_806.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbn_688.sdf +61: 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dipole +174: ok 349 # charge +174: ok 350 # charge +174: ok 351 # charge +174: ok 352 # charge +174: ok 353 # charge +174: ok 354 # charge +174: ok 355 # charge +174: ok 356 # charge +174: ok 357 # charge +174: ok 358 # charge +174: ok 359 # charge +174: ok 360 # charge +174: ok 361 # charge +174: ok 362 # charge +174: ok 363 # charge +174: ok 364 # charge +174: ok 365 # charge +174: ok 366 # charge +174: ok 367 # charge +174: ok 368 # charge +174: ok 369 # charge +174: ok 370 # charge +174: ok 371 # charge +174: ok 372 # charge +174: ok 373 # charge +174: ok 374 # charge +174: ok 375 # charge +174: ok 376 # charge +174: ok 377 # charge +174: ok 378 # charge +174: ok 379 # charge +174: ok 380 # charge +174: ok 381 # charge +174: ok 382 # charge +174: ok 383 # charge +174: ok 384 # charge +174: ok 385 # charge +174: ok 386 # charge +174: ok 387 # charge +174: ok 388 # charge +174: ok 389 # charge +174: ok 390 # charge +174: ok 391 # dipole +174: ok 392 # charge +174: ok 393 # charge +174: ok 394 # charge +174: ok 395 # charge +174: ok 396 # charge +174: ok 397 # charge +174: ok 398 # charge +174: ok 399 # charge +174: ok 400 # charge +174: ok 401 # charge +174: ok 402 # charge +174: ok 403 # charge +174: ok 404 # charge +174: ok 405 # charge +174: ok 406 # charge +174: ok 407 # charge +174: ok 408 # charge +174: ok 409 # charge +174: ok 410 # charge +174: ok 411 # charge +174: ok 412 # charge +174: ok 413 # charge +174: ok 414 # charge +174: ok 415 # charge +174: ok 416 # charge +174: ok 417 # charge +174: ok 418 # charge +174: ok 419 # charge +174: ok 420 # charge +174: ok 421 # charge +174: ok 422 # charge +174: ok 423 # charge +174: ok 424 # charge +174: ok 425 # charge +174: ok 426 # charge +174: ok 427 # charge +174: ok 428 # charge +174: ok 429 # dipole +174: ok 430 # charge +174: ok 431 # charge +174: ok 432 # charge +174: ok 433 # charge +174: ok 434 # charge +174: ok 435 # charge +174: ok 436 # charge +174: ok 437 # charge +174: ok 438 # charge +174: ok 439 # charge +174: ok 440 # charge +174: ok 441 # charge +174: ok 442 # charge +174: ok 443 # charge +174: ok 444 # charge +174: ok 445 # charge +174: ok 446 # charge +174: ok 447 # charge +174: ok 448 # charge +174: ok 449 # charge +174: ok 450 # charge +174: ok 451 # charge +174: ok 452 # charge +174: ok 453 # charge +174: ok 454 # charge +174: ok 455 # charge +174: ok 456 # charge +174: ok 457 # charge +174: ok 458 # charge +174: ok 459 # charge +174: ok 460 # charge +174: ok 461 # charge +174: ok 462 # charge +174: ok 463 # charge +174: ok 464 # charge +174: ok 465 # charge +174: ok 466 # charge +174: ok 467 # charge +174: ok 468 # charge +174: ok 469 # dipole +174: ok 470 # charge +174: ok 471 # charge +174: ok 472 # charge +174: ok 473 # charge +174: ok 474 # charge +174: ok 475 # charge +174: ok 476 # charge +174: ok 477 # charge +174: ok 478 # charge +174: ok 479 # charge +174: ok 480 # charge +174: ok 481 # charge +174: ok 482 # charge +174: ok 483 # charge +174: ok 484 # charge +174: ok 485 # charge +174: ok 486 # charge +174: ok 487 # charge +174: ok 488 # charge +174: ok 489 # charge +174: ok 490 # charge +174: ok 491 # charge +174: ok 492 # charge +174: ok 493 # charge +174: ok 494 # charge +174: ok 495 # charge +174: ok 496 # charge +174: ok 497 # charge +174: ok 498 # charge +174: ok 499 # charge +174: ok 500 # charge +174: ok 501 # charge +174: ok 502 # charge +174: ok 503 # dipole +174: ok 504 # charge +174: ok 505 # charge +174: ok 506 # charge +174: ok 507 # charge +174: ok 508 # charge +174: ok 509 # charge +174: ok 510 # charge +174: ok 511 # charge +174: ok 512 # charge +174: ok 513 # charge +174: ok 514 # charge +174: ok 515 # charge +174: ok 516 # charge +174: ok 517 # charge +174: ok 518 # charge +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00) +177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00) +177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01) +177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01) +177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02) +177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00) +177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00) +177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01) +177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01) +177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02) +177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00) +177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00) +177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09) +177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00) +177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00) +177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00) +177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01) +177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01) +177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02) +177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00) +177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00) +177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01) +177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01) +177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02) +177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00) +177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00) +177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02) +177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00) +177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02) +177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) +177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) +177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) +177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) +177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) +177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) +177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) +177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) +177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) +177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) +177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) +177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) +177: ok 12 # gradients +177: ok 13 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) +177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) +177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) +177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) +177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) +177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) +177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) +177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) +177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) +177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) +177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) +177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) +177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) +177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) +177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) +177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) +177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) +177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) +177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) +177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) +177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) +177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) +177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) +177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) +177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) +177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) +177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) +177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) +177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) +177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) +177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) +177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) +177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) +177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) +177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) +177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) +177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) +177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) +177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) +177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) +177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) +177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) +177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) +177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) +177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) +177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) +177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) +177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) +177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) +177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) +177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) +177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) +177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) +177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) +177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) +177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) +177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) +177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) +177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) +177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) +177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) +177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) +177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) +177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) +177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) +177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) +177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) +177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) +177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) +177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) +177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) +177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) +177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) +177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) +177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) +177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) +177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) +177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) +177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) +177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) +177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) +177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) +177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) +177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) +177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) +177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) +177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) +177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) +177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) +177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) +177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) +177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) +177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) +177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) +177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) +177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) +177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) +177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) +177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) +177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) +177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) +177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) +177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) +177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) +177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) +177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) +177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) +177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) +177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) +177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) +177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) +177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) +177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) +177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) +177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) +177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) +177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) +177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) +177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) +177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) +177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) +177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) +177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) +177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) +177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) +177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) +177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) +177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) +177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) +177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) +177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) +177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) +177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) +177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) +177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) +177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) +177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) +177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) +177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) +177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) +177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) +177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) +177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) +177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) +177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) +177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) +177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) +177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) +177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) +177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) +177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) +177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) +177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) +177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) +177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) +177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) +177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) +177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) +177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) +177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) +177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) +177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) +177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) +177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) +177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) +177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) +177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) +177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) +177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) +177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) +177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) +177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) +178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) +178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) +178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) +178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) +178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) +178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) +178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) +178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) +178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) +178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) +178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) +178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) +178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) +178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) +178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) +178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) +178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) +178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) +178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) +178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) +178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) +178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) +178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) +178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) +178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) +178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) +178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) +178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) +178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) +178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) +178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) +178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) +178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) +178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) +178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) +178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) +178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) +178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) +178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) +178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) +178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) +178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) +178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) +178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) +178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) +178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) +178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) +178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) +178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) +178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) +178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) +178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) +178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) +178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) +178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) +178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) +178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) +178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) +178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) +178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) +178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) +178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) +178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) +178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) +178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) +178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) +178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) +178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) +178: ok 14 # gradients +178: ok 15 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) +178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) +178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) +178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) +178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) +178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) +178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) +178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) +178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) +178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) +178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) +178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) +178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) +178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) +178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) +178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) +178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) +178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) +178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) +178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) +178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) +178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) +178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) +178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) +178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) +178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) +178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) +178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) +178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) +178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) +178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) +178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) +178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) +178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) +178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) +178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) +178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) +178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) +178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) +178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) +178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) +178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) +178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) +178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) +178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) +178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) +178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) +178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) +178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) +178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) +178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) +178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) +178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) +178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) +178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) +178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) +178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) +178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) +178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) +178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) +178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) +178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) +178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) +178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) +178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) +178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) +178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) +178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) +178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) +178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) +178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) +178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) +178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) +178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) +178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) +178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) +178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) +178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) +178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) +178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) +178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) +178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) +178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) +178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) +178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) +178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) +178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) +178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) +178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) +178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) +178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) +178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) +178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) +178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) +178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) +178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) +178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) +178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) +178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) +178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) +178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) +178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) +178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) +178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) +178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) +178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) +178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) +178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) +185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) +185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) +185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) +185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) +185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) +185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) +185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) +185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) +185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) +185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) +185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) +185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) +185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) +185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) +185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) +185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) +185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) +185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) +185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) +185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) +185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) +185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) +185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) +185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) +185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) +185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) +185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) +185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) +185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) +185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) +185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) +185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) +185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) +185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) +185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) +185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) +185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) +185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) +185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) +185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) +185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) +185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) +185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) +185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) +185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) +185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) +185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) +185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) +185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) +185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) +185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) +185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) +185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) +185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) +185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) +185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) +185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) +185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) +185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) +185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) +185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) +185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) +185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) +185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) +185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) +185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) +185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) +185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) +185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) +185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) +185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) +185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) +185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) +185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) +185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) +185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) +185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) +185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) +185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) +185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) +185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) +185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) +185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) +185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) +185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) +185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) +185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) +185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) +185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) +185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) +185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) +185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) +185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) +185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) +185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) +185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) +185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) +185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) +185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) +185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) +185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) +185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) +185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) +185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) +185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) +185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) +185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) +185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) +185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) +185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) +185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) +185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) +185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) +185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) +185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) +185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) +185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) +185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) +185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) +185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) +185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) +185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) +185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) +185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) +185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) +185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) +185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) +185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) +185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) +185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) +185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) +185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) +185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) +185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) +185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) +185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) +185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) +185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) +185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) +185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) +185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) +185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) +185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) +185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) +185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) +185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) +185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) +185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) +185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) +185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) +185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) +185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) +185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) +185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) +185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) +185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) +185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) +185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) +185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) +185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) +185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) +185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) +185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) +185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) +185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 18 # gradients +185: ok 19 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) +185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) +185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) +185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) +185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) +185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) +185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) +185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) +185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) +185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) +185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) +185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) +185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) +185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) +185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) +185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) +185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) +185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) +185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) +185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) +185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) +185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) +185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) +185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) +185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) +185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) +185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) +185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) +185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) +185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) +185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) +185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) +185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) +185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) +185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) +185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) +185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) +185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) +185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) +185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) +185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) +185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) +185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) +185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) +185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) +185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) +185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) +185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) +185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) +185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) +185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) +185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) +185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) +185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) +185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) +185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) +185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) +185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) +185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) +185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) +185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) +185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) +185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) +185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) +185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) +185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) +185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) +185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) +185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) +185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) +185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) +185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) +185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) +185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) +185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) +185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) +185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) +185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) +185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) +185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) +185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) +185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) +185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) +185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) +185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) +185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) +185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) +185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) +185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) +185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) +185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) +185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) +185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) +185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) +185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) +185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) +185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) +185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) +185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) +185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) +185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) +185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) +185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 20 # gradients +185: ok 21 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) +185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) +185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) +185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) +185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) +185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) +185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) +185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) +185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) +185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) +185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) +185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) +185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) +185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) +185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) +185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) +185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) +185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) +185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) +185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) +185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) +185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) +185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) +185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) +185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) +185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) +185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) +185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) +185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) +185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) +185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) +185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) +185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) +185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) +185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) +185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) +185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) +185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) +185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) +185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) +185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) +185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) +185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) +185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) +185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) +185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) +185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) +185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) +185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) +185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) +185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +192: ok 598 +192: ok 599 +192: ok 600 +192: ok 601 +192: ok 602 +192: ok 603 +192: ok 604 +192: ok 605 +192: ok 606 +192: ok 607 +192: ok 608 +192: ok 609 +192: ok 610 +192: ok 611 +192: ok 612 +192: ok 613 +192: ok 614 +192: ok 615 +192: ok 616 +192: ok 617 +192: ok 618 +192: ok 619 +192: ok 620 +192: ok 621 +192: ok 622 +192: ok 623 +192: ok 624 +192: ok 625 +192: ok 626 +192: ok 627 +192: ok 628 +192: ok 629 +192: ok 630 +192: ok 631 +192: ok 632 +192: ok 633 +192: ok 634 +192: ok 635 +192: ok 636 +192: ok 637 +192: ok 638 +192: ok 639 +192: ok 640 +192: ok 641 +192: ok 642 +192: ok 643 +192: ok 644 +192: ok 645 +192: ok 646 +192: ok 647 +192: ok 648 +192: ok 649 +192: ok 650 +192: ok 651 +192: ok 652 +192: ok 653 +192: ok 654 +192: ok 655 +192: ok 656 +192: ok 657 +192: ok 658 +192: ok 659 +192: ok 660 +192: ok 661 +192: ok 662 +192: ok 663 +192: ok 664 +192: ok 665 +192: ok 666 +192: ok 667 +192: ok 668 +192: ok 669 +192: ok 670 +192: ok 671 +192: ok 672 +192: ok 673 +192: ok 674 +192: ok 675 +192: ok 676 +192: ok 677 +192: ok 678 +192: ok 679 +192: ok 680 +192: ok 681 +192: ok 682 +192: ok 683 +192: ok 684 +192: ok 685 +192: ok 686 +192: ok 687 +192: ok 688 +192: ok 689 +192: ok 690 +192: ok 691 +192: ok 692 +192: ok 693 +192: ok 694 +192: ok 695 +192: ok 696 +192: ok 697 +192: ok 698 +192: ok 699 +192: ok 700 +192: ok 701 +192: ok 702 +192: ok 703 +192: ok 704 +192: ok 705 +192: ok 706 +192: ok 707 +192: ok 708 +192: ok 709 +192: ok 710 +192: ok 711 +192: ok 712 +192: ok 713 +192: ok 714 +192: ok 715 +192: ok 716 +192: ok 717 +192: ok 718 +192: ok 719 +192: ok 720 +192: ok 721 +192: ok 722 +192: ok 723 +192: ok 724 +192: ok 725 +192: ok 726 +192: ok 727 +192: ok 728 +192: ok 729 +192: ok 730 +192: ok 731 +192: ok 732 +192: ok 733 +192: ok 734 +192: ok 735 +192: ok 736 +192: ok 737 +192: ok 738 +192: ok 739 +192: ok 740 +192: ok 741 +192: ok 742 +192: ok 743 +192: ok 744 +192: ok 745 +192: ok 746 +192: ok 747 +192: ok 748 +192: ok 749 +192: ok 750 +192: ok 751 +192: ok 752 +192: ok 753 +192: ok 754 +192: ok 755 +192: ok 756 +192: ok 757 +192: ok 758 +192: ok 759 +192: ok 760 +192: ok 761 +192: ok 762 +192: ok 763 +192: ok 764 +192: ok 765 +192: ok 766 +192: ok 767 +192: ok 768 +192: ok 769 +192: ok 770 +192: ok 771 +192: ok 772 +192: ok 773 +192: ok 774 +192: ok 775 +192: ok 776 +192: ok 777 +192: ok 778 +192: ok 779 +192: ok 780 +192: ok 781 +192: ok 782 +192: ok 783 +192: ok 784 +192: ok 785 +192: ok 786 +192: ok 787 +192: ok 788 +192: ok 789 +192: ok 790 +192: ok 791 +192: ok 792 +192: ok 793 +192: ok 794 +192: ok 795 +192: ok 796 +192: ok 797 +192: ok 798 +192: ok 799 +192: ok 800 +192: ok 801 +192: ok 802 +192: ok 803 +192: ok 804 +192: ok 805 +192: ok 806 +192: ok 807 +192: ok 808 +192: ok 809 +192: ok 810 +192: ok 811 +192: ok 812 +192: ok 813 +192: ok 814 +192: ok 815 +192: ok 816 +192: ok 817 +192: ok 818 +192: ok 819 +192: ok 820 +192: ok 821 +192: ok 822 +192: ok 823 +192: ok 824 +192: ok 825 +192: ok 826 +192: ok 827 +192: ok 828 +192: ok 829 +192: ok 830 +192: ok 831 +192: ok 832 +192: ok 833 +192: ok 834 +192: ok 835 +192: ok 836 +192: ok 837 +192: ok 838 +192: ok 839 +192: ok 840 +192: ok 841 +192: ok 842 +192: ok 843 +192: ok 844 +192: ok 845 +192: ok 846 +192: ok 847 +192: ok 848 +192: ok 849 +192: ok 850 +192: ok 851 +192: ok 852 +192: ok 853 +192: ok 854 +192: ok 855 +192: ok 856 +192: ok 857 +192: ok 858 +192: ok 859 +192: ok 860 +192: ok 861 +192: ok 862 +192: ok 863 +192: ok 864 +192: ok 865 +192: ok 866 +192: ok 867 +192: ok 868 +192: ok 869 +192: ok 870 +192: ok 871 +192: ok 872 +192: ok 873 +192: ok 874 +192: ok 875 +192: ok 876 +192: ok 877 +192: ok 878 +192: ok 879 +192: ok 880 +192: ok 881 +192: ok 882 +192: ok 883 +192: ok 884 +192: ok 885 +192: ok 886 +192: ok 887 +192: ok 888 +192: ok 889 +192: ok 890 +192: ok 891 +192: ok 892 +192: ok 893 +192: ok 894 +192: ok 895 +192: ok 896 +192: ok 897 +192: ok 898 +192: ok 899 +192: ok 900 +192: ok 901 +192: ok 902 +192: ok 903 +192: ok 904 +192: ok 905 +192: ok 906 +192: ok 907 +192: ok 908 +192: ok 909 +192: ok 910 +192: ok 911 +192: ok 912 +192: ok 913 +192: ok 914 +192: ok 915 +192: ok 916 +192: ok 917 +192: ok 918 +192: ok 919 +192: ok 920 +192: ok 921 +192: ok 922 +192: ok 923 +192: ok 924 +192: ok 925 +192: ok 926 +192: ok 927 +192: ok 928 +192: ok 929 +192: ok 930 +192: ok 931 +192: ok 932 +192: ok 933 +192: ok 934 +192: ok 935 +192: ok 936 +192: ok 937 +192: ok 938 +192: ok 939 +192: ok 940 +192: ok 941 +192: ok 942 +192: ok 943 +192: ok 944 +192: ok 945 +192: ok 946 +192: ok 947 +192: ok 948 +192: ok 949 +192: ok 950 +192: ok 951 +192: ok 952 +192: ok 953 +192: ok 954 +192: ok 955 +192: ok 956 +192: ok 957 +192: ok 958 +192: ok 959 +192: ok 960 +192: ok 961 +192: ok 962 +192: ok 963 +192: ok 964 +192: ok 965 +192: ok 966 +192: ok 967 +192: ok 968 +192: ok 969 +192: ok 970 +192: ok 971 +192: ok 972 +192: ok 973 +192: ok 974 +192: ok 975 +192: ok 976 +192: ok 977 +192: ok 978 +192: ok 979 +192: ok 980 +192: ok 981 +192: ok 982 +192: ok 983 +192: ok 984 +192: ok 985 +192: ok 986 +192: ok 987 +192: ok 988 +192: ok 989 +192: ok 990 +192: ok 991 +192: ok 992 +192: ok 993 +192: ok 994 +192: ok 995 +192: ok 996 +192: ok 997 +192: ok 998 +192: ok 999 +192: ok 1000 +192: ok 1001 +192: ok 1002 +192: ok 1003 +192: ok 1004 +192: ok 1005 +192: ok 1006 +192: ok 1007 +192: ok 1008 +192: ok 1009 +192: ok 1010 +192: ok 1011 +192: ok 1012 +192: ok 1013 +192: ok 1014 +192: ok 1015 +192: ok 1016 +192: ok 1017 +192: ok 1018 +192: ok 1019 +192: ok 1020 +192: ok 1021 +192: ok 1022 +192: ok 1023 +192: ok 1024 +192: ok 1025 +192: ok 1026 +192: ok 1027 +192: ok 1028 +192: ok 1029 +192: ok 1030 +192: ok 1031 +192: ok 1032 +192: ok 1033 +192: ok 1034 +192: ok 1035 +192: ok 1036 +192: ok 1037 +192: ok 1038 +192: ok 1039 +192: ok 1040 +192: ok 1041 +192: ok 1042 +192: ok 1043 +192: ok 1044 +192: ok 1045 +192: ok 1046 +192: ok 1047 +192: ok 1048 +192: ok 1049 +192: ok 1050 +192: ok 1051 +192: ok 1052 +192: ok 1053 +192: ok 1054 +192: ok 1055 +192: ok 1056 +192: ok 1057 +192: ok 1058 +192: ok 1059 +192: ok 1060 +192: ok 1061 +192: ok 1062 +192: ok 1063 +192: ok 1064 +192: ok 1065 +192: ok 1066 +192: ok 1067 +192: ok 1068 +192: ok 1069 +192: ok 1070 +192: ok 1071 +192: ok 1072 +192: ok 1073 +192: ok 1074 +192: ok 1075 +192: ok 1076 +192: ok 1077 +192: ok 1078 +192: ok 1079 +192: ok 1080 +192: ok 1081 +192: ok 1082 +192: ok 1083 +192: ok 1084 +192: ok 1085 +192: ok 1086 +192: ok 1087 +192: ok 1088 +192: ok 1089 +192: ok 1090 +192: ok 1091 +192: ok 1092 +192: ok 1093 +192: ok 1094 +192: ok 1095 +192: ok 1096 +192: ok 1097 +192: ok 1098 +192: ok 1099 +192: ok 1100 +192: ok 1101 +192: ok 1102 +192: ok 1103 +192: ok 1104 +192: ok 1105 +192: ok 1106 +192: ok 1107 +192: ok 1108 +192: ok 1109 +192: ok 1110 +192: ok 1111 +192: ok 1112 +192: ok 1113 +192: ok 1114 +192: ok 1115 +192: ok 1116 +192: ok 1117 +192: ok 1118 +192: ok 1119 +192: ok 1120 +192: ok 1121 +192: ok 1122 +192: ok 1123 +192: ok 1124 +192: ok 1125 +192: ok 1126 +192: ok 1127 +192: ok 1128 +192: ok 1129 +192: ok 1130 +192: ok 1131 +192: ok 1132 +192: ok 1133 +192: ok 1134 +192: ok 1135 +192: ok 1136 +192: ok 1137 +192: ok 1138 +192: ok 1139 +192: ok 1140 +192: ok 1141 +192: ok 1142 +192: ok 1143 +192: ok 1144 +192: ok 1145 +192: ok 1146 +192: ok 1147 +192: ok 1148 +192: ok 1149 +192: ok 1150 +192: ok 1151 +192: ok 1152 +192: ok 1153 +192: ok 1154 +192: ok 1155 +192: ok 1156 +192: ok 1157 +192: ok 1158 +192: ok 1159 +192: ok 1160 +192: ok 1161 +192: ok 1162 +192: ok 1163 +192: ok 1164 +192: ok 1165 +192: ok 1166 +192: ok 1167 +192: ok 1168 +192: ok 1169 +192: ok 1170 +192: ok 1171 +192: ok 1172 +192: ok 1173 +192: ok 1174 +192: ok 1175 +192: ok 1176 +192: ok 1177 +192: ok 1178 +192: ok 1179 +192: ok 1180 +192: ok 1181 +192: ok 1182 +192: ok 1183 +192: ok 1184 +192: ok 1185 +192: ok 1186 +192: ok 1187 +192: ok 1188 +192: ok 1189 +192: ok 1190 +192: ok 1191 +192: ok 1192 +192: ok 1193 +192: ok 1194 +192: ok 1195 +192: ok 1196 +192: ok 1197 +192: ok 1198 +192: ok 1199 +192: ok 1200 +192: ok 1201 +192: ok 1202 +192: ok 1203 +192: ok 1204 +192: ok 1205 +192: ok 1206 +192: ok 1207 +192: ok 1208 +192: ok 1209 +192: ok 1210 +192: ok 1211 +192: ok 1212 +192: ok 1213 +192: ok 1214 +192: ok 1215 +192: ok 1216 +192: ok 1217 +192: ok 1218 +192: ok 1219 +192: ok 1220 +192: ok 1221 +192: ok 1222 +192: ok 1223 +192: ok 1224 +192: ok 1225 +192: ok 1226 +192: ok 1227 +192: ok 1228 +192: ok 1229 +192: ok 1230 +192: ok 1231 +192: ok 1232 +192: ok 1233 +192: ok 1234 +192: ok 1235 +192: ok 1236 +192: ok 1237 +192: ok 1238 +192: ok 1239 +192: ok 1240 +192: ok 1241 +192: ok 1242 +192: ok 1243 +192: ok 1244 +192: ok 1245 +192: ok 1246 +192: ok 1247 +192: ok 1248 +192: ok 1249 +192: ok 1250 +192: ok 1251 +192: ok 1252 +192: ok 1253 +192: ok 1254 +192: ok 1255 +192: ok 1256 +192: ok 1257 +192: ok 1258 +192: ok 1259 +192: ok 1260 +192: ok 1261 +192: ok 1262 +192: ok 1263 +192: ok 1264 +192: ok 1265 +192: ok 1266 +192: ok 1267 +192: ok 1268 +192: ok 1269 +192: ok 1270 +192: ok 1271 +192: ok 1272 +192: ok 1273 +192: ok 1274 +192: ok 1275 +192: ok 1276 +192: ok 1277 +192: ok 1278 +192: ok 1279 +192: ok 1280 +192: ok 1281 +192: ok 1282 +192: ok 1283 +192: ok 1284 +192: ok 1285 +192: ok 1286 +192: ok 1287 +192: ok 1288 +192: ok 1289 +192: ok 1290 +192: ok 1291 +192: ok 1292 +192: ok 1293 +192: ok 1294 +192: ok 1295 +192: ok 1296 +192: ok 1297 +192: ok 1298 +192: ok 1299 +192: ok 1300 +192: ok 1301 +192: ok 1302 +192: ok 1303 +192: ok 1304 +192: ok 1305 +192: ok 1306 +192: ok 1307 +192: ok 1308 +192: ok 1309 +192: ok 1310 +192: ok 1311 +192: ok 1312 +192: ok 1313 +192: ok 1314 +192: ok 1315 +192: ok 1316 +192: ok 1317 +192: ok 1318 +192: ok 1319 +192: ok 1320 +192: ok 1321 +192: ok 1322 +192: ok 1323 +192: ok 1324 +192: ok 1325 +192: ok 1326 +192: ok 1327 +192: ok 1328 +192: ok 1329 +192: ok 1330 +192: ok 1331 +192: ok 1332 +192: ok 1333 +192: ok 1334 +192: ok 1335 +192: ok 1336 +192: ok 1337 +192: ok 1338 +192: ok 1339 +192: ok 1340 +192: ok 1341 +192: ok 1342 +192: 1..1342 +181/229 Test #192: test_iterators_1 ................. Passed 0.25 sec +194: ok 7819 +194: ok 7820 +194: ok 7821 +194: ok 7822 +194: ok 7823 +194: ok 7824 +194: ok 7825 +194: ok 7826 +194: ok 7827 +194: ok 7828 +194: ok 7829 +194: ok 7830 +194: ok 7831 +194: ok 7832 +194: ok 7833 +194: ok 7834 +194: ok 7835 +194: ok 7836 +194: ok 7837 +194: ok 7838 +194: ok 7839 +194: ok 7840 +194: ok 7841 +194: ok 7842 +194: ok 7843 +194: ok 7844 +194: ok 7845 +194: ok 7846 +194: ok 7847 +194: ok 7848 +194: ok 7849 +194: ok 7850 +194: ok 7851 +194: ok 7852 +194: ok 7853 +194: ok 7854 +194: ok 7855 +194: ok 7856 +194: ok 7857 +194: ok 7858 +194: ok 7859 +194: ok 7860 +194: ok 7861 +194: ok 7862 +194: ok 7863 +194: ok 7864 +194: ok 7865 +194: ok 7866 +194: ok 7867 +194: ok 7868 +194: ok 7869 +194: ok 7870 +194: ok 7871 +194: ok 7872 +194: ok 7873 +194: ok 7874 +194: ok 7875 +194: ok 7876 +194: ok 7877 +194: ok 7878 +194: ok 7879 +194: ok 7880 +194: ok 7881 +194: ok 7882 +194: ok 7883 +194: ok 7884 +194: ok 7885 +194: ok 7886 +194: ok 7887 +194: ok 7888 +194: ok 7889 +194: ok 7890 +194: ok 7891 +194: ok 7892 +194: ok 7893 +194: ok 7894 +194: ok 7895 +194: ok 7896 +194: ok 7897 +194: ok 7898 +194: ok 7899 +194: ok 7900 +194: ok 7901 +194: ok 7902 +194: ok 7903 +194: ok 7904 +194: ok 7905 +194: ok 7906 +194: ok 7907 +194: ok 7908 +194: ok 7909 +194: ok 7910 +194: ok 7911 +194: ok 7912 +194: ok 7913 +194: ok 7914 +194: ok 7915 +194: ok 7916 +194: ok 7917 +194: ok 7918 +194: ok 7919 +194: ok 7920 +194: ok 7921 +194: ok 7922 +194: ok 7923 +194: ok 7924 +194: ok 7925 +194: ok 7926 +194: ok 7927 +194: ok 7928 +194: ok 7929 +194: ok 7930 +194: ok 7931 +194: ok 7932 +194: ok 7933 +194: ok 7934 +194: ok 7935 +194: ok 7936 +194: ok 7937 +194: ok 7938 +194: ok 7939 +194: ok 7940 +194: ok 7941 +194: ok 7942 +194: ok 7943 +194: ok 7944 +194: ok 7945 +194: ok 7946 +194: ok 7947 +194: ok 7948 +194: ok 7949 +194: ok 7950 +194: ok 7951 +194: ok 7952 +194: ok 7953 +194: ok 7954 +194: ok 7955 +194: ok 7956 +194: ok 7957 +194: ok 7958 +194: ok 7959 +194: ok 7960 +194: ok 7961 +194: ok 7962 +194: ok 7963 +194: ok 7964 +194: ok 7965 +194: ok 7966 +194: ok 7967 +194: ok 7968 +194: ok 7969 +194: ok 7970 +194: ok 7971 +194: ok 7972 +194: ok 7973 +194: ok 7974 +194: ok 7975 +194: ok 7976 +194: ok 7977 +194: ok 7978 +194: ok 7979 +194: ok 7980 +194: ok 7981 +194: ok 7982 +194: ok 7983 +194: ok 7984 +194: ok 7985 +194: ok 7986 +194: ok 7987 +194: ok 7988 +194: ok 7989 +194: ok 7990 +194: ok 7991 +194: ok 7992 +194: ok 7993 +194: ok 7994 +194: ok 7995 +194: ok 7996 +194: ok 7997 +194: ok 7998 +194: ok 7999 +194: ok 8000 +194: ok 8001 +194: ok 8002 +194: ok 8003 +194: ok 8004 +194: ok 8005 +194: ok 8006 +194: ok 8007 +194: ok 8008 +194: ok 8009 +194: ok 8010 +194: ok 8011 +194: ok 8012 +194: ok 8013 +194: ok 8014 +194: ok 8015 +194: ok 8016 +194: ok 8017 +194: ok 8018 +194: ok 8019 +194: ok 8020 +194: ok 8021 +194: ok 8022 +194: ok 8023 +194: ok 8024 +194: ok 8025 +194: ok 8026 +194: ok 8027 +194: ok 8028 +194: ok 8029 +194: ok 8030 +194: ok 8031 +194: ok 8032 +194: ok 8033 +194: ok 8034 +194: ok 8035 +194: ok 8036 +194: ok 8037 +194: ok 8038 +194: ok 8039 +194: ok 8040 +194: ok 8041 +194: ok 8042 +194: ok 8043 +194: ok 8044 +194: ok 8045 +194: ok 8046 +194: ok 8047 +194: ok 8048 +194: ok 8049 +194: ok 8050 +194: ok 8051 +194: ok 8052 +194: ok 8053 +194: ok 8054 +194: ok 8055 +194: ok 8056 +194: ok 8057 +194: ok 8058 +194: ok 8059 +194: ok 8060 +194: ok 8061 +194: ok 8062 +194: ok 8063 +194: ok 8064 +194: ok 8065 +194: ok 8066 +194: ok 8067 +194: ok 8068 +194: ok 8069 +194: ok 8070 +194: ok 8071 +194: ok 8072 +194: ok 8073 +194: ok 8074 +194: ok 8075 +194: ok 8076 +194: ok 8077 +194: ok 8078 +194: ok 8079 +194: ok 8080 +194: ok 8081 +194: ok 8082 +194: ok 8083 +194: ok 8084 +194: ok 8085 +194: ok 8086 +194: ok 8087 +194: ok 8088 +194: ok 8089 +194: ok 8090 +194: ok 8091 +194: ok 8092 +194: ok 8093 +194: ok 8094 +194: ok 8095 +194: ok 8096 +194: ok 8097 +194: ok 8098 +194: ok 8099 +194: ok 8100 +194: ok 8101 +194: ok 8102 +194: ok 8103 +194: ok 8104 +194: ok 8105 +194: ok 8106 +194: ok 8107 +194: ok 8108 +194: ok 8109 +194: ok 8110 +194: ok 8111 +194: ok 8112 +194: ok 8113 +194: ok 8114 +194: ok 8115 +194: ok 8116 +194: ok 8117 +194: ok 8118 +194: ok 8119 +194: ok 8120 +194: ok 8121 +194: ok 8122 +194: ok 8123 +194: ok 8124 +194: ok 8125 +194: ok 8126 +194: ok 8127 +194: ok 8128 +194: ok 8129 +194: ok 8130 +194: ok 8131 +194: ok 8132 +194: ok 8133 +194: ok 8134 +194: ok 8135 +194: ok 8136 +194: ok 8137 +194: ok 8138 +194: ok 8139 +194: ok 8140 +194: ok 8141 +194: ok 8142 +194: ok 8143 +194: ok 8144 +194: ok 8145 +194: ok 8146 +194: ok 8147 +194: ok 8148 +194: ok 8149 +194: ok 8150 +194: ok 8151 +194: ok 8152 +194: ok 8153 +194: ok 8154 +194: ok 8155 +194: ok 8156 +194: ok 8157 +194: ok 8158 +194: ok 8159 +194: ok 8160 +194: ok 8161 +194: ok 8162 +194: ok 8163 +194: ok 8164 +194: ok 8165 +194: ok 8166 +194: ok 8167 +194: ok 8168 +194: ok 8169 +194: ok 8170 +194: ok 8171 +194: ok 8172 +194: ok 8173 +194: ok 8174 +194: ok 8175 +194: ok 8176 +194: ok 8177 +194: ok 8178 +194: ok 8179 +194: ok 8180 +194: ok 8181 +194: ok 8182 +194: ok 8183 +194: ok 8184 +194: ok 8185 +194: ok 8186 +194: ok 8187 +194: ok 8188 +194: ok 8189 +194: ok 8190 +194: ok 8191 +194: ok 8192 +194: ok 8193 +194: ok 8194 +194: ok 8195 +194: ok 8196 +194: ok 8197 +194: ok 8198 +194: ok 8199 +194: ok 8200 +194: ok 8201 +194: ok 8202 +194: ok 8203 +194: ok 8204 +194: ok 8205 +194: ok 8206 +194: ok 8207 +194: ok 8208 +194: ok 8209 +194: ok 8210 +194: ok 8211 +194: ok 8212 +194: ok 8213 +194: ok 8214 +194: ok 8215 +194: ok 8216 +194: ok 8217 +194: ok 8218 +194: ok 8219 +194: ok 8220 +194: ok 8221 +194: ok 8222 +194: ok 8223 +194: ok 8224 +194: ok 8225 +194: ok 8226 +194: ok 8227 +194: ok 8228 +194: ok 8229 +194: ok 8230 +194: ok 8231 +194: ok 8232 +194: ok 8233 +194: ok 8234 +194: ok 8235 +194: ok 8236 +194: ok 8237 +194: ok 8238 +194: ok 8239 +194: ok 8240 +194: ok 8241 +194: ok 8242 +194: ok 8243 +194: ok 8244 +194: ok 8245 +194: ok 8246 +194: ok 8247 +194: ok 8248 +194: ok 8249 +194: ok 8250 +194: ok 8251 +194: ok 8252 +194: ok 8253 +194: ok 8254 +194: ok 8255 +194: ok 8256 +194: ok 8257 +194: ok 8258 +194: ok 8259 +194: ok 8260 +194: ok 8261 +194: ok 8262 +194: ok 8263 +194: ok 8264 +194: ok 8265 +194: ok 8266 +194: ok 8267 +194: ok 8268 +194: ok 8269 +194: ok 8270 +194: ok 8271 +194: ok 8272 +194: ok 8273 +194: ok 8274 +194: ok 8275 +194: ok 8276 +194: ok 8277 +194: ok 8278 +194: ok 8279 +194: ok 8280 +194: ok 8281 +194: ok 8282 +194: ok 8283 +194: ok 8284 +194: ok 8285 +194: ok 8286 +194: ok 8287 +194: ok 8288 +194: ok 8289 +194: ok 8290 +194: ok 8291 +194: ok 8292 +194: ok 8293 +194: ok 8294 +194: ok 8295 +194: ok 8296 +194: ok 8297 +194: ok 8298 +194: ok 8299 +194: ok 8300 +194: ok 8301 +194: ok 8302 +194: ok 8303 +194: ok 8304 +194: ok 8305 +194: ok 8306 +194: ok 8307 +194: ok 8308 +194: ok 8309 +194: ok 8310 +194: ok 8311 +194: ok 8312 +194: ok 8313 +194: ok 8314 +194: ok 8315 +194: ok 8316 +194: ok 8317 +194: ok 8318 +194: ok 8319 +194: ok 8320 +194: ok 8321 +194: ok 8322 +194: ok 8323 +194: ok 8324 +194: ok 8325 +194: ok 8326 +194: ok 8327 +194: ok 8328 +194: ok 8329 +194: ok 8330 +194: ok 8331 +194: ok 8332 +194: ok 8333 +194: ok 8334 +194: ok 8335 +194: ok 8336 +194: ok 8337 +194: ok 8338 +194: ok 8339 +194: ok 8340 +194: ok 8341 +194: ok 8342 +194: ok 8343 +194: ok 8344 +194: ok 8345 +194: ok 8346 +194: ok 8347 +194: ok 8348 +194: ok 8349 +194: ok 8350 +194: ok 8351 +194: ok 8352 +194: ok 8353 +194: ok 8354 +194: ok 8355 +194: ok 8356 +194: ok 8357 +194: ok 8358 +194: ok 8359 +194: ok 8360 +194: ok 8361 +194: ok 8362 +194: ok 8363 +194: ok 8364 +194: ok 8365 +194: ok 8366 +194: ok 8367 +194: ok 8368 +194: ok 8369 +194: ok 8370 +194: ok 8371 +194: ok 8372 +194: ok 8373 +194: ok 8374 +194: ok 8375 +194: ok 8376 +194: ok 8377 +194: ok 8378 +194: ok 8379 +194: ok 8380 +194: ok 8381 +194: ok 8382 +194: ok 8383 +194: ok 8384 +194: ok 8385 +194: ok 8386 +194: ok 8387 +194: ok 8388 +194: ok 8389 +194: ok 8390 +194: ok 8391 +194: ok 8392 +194: ok 8393 +194: ok 8394 +194: ok 8395 +194: ok 8396 +194: ok 8397 +194: ok 8398 +194: ok 8399 +194: ok 8400 +194: ok 8401 +194: ok 8402 +194: ok 8403 +194: ok 8404 +194: ok 8405 +194: ok 8406 +194: ok 8407 +194: ok 8408 +194: ok 8409 +194: ok 8410 +194: ok 8411 +194: ok 8412 +194: ok 8413 +194: ok 8414 +194: ok 8415 +194: ok 8416 +194: ok 8417 +194: ok 8418 +194: ok 8419 +194: ok 8420 +194: ok 8421 +194: ok 8422 +194: ok 8423 +194: ok 8424 +194: ok 8425 +194: ok 8426 +194: ok 8427 +194: ok 8428 +194: ok 8429 +194: ok 8430 +194: ok 8431 +194: ok 8432 +194: ok 8433 +194: ok 8434 +194: ok 8435 +194: ok 8436 +194: ok 8437 +194: ok 8438 +194: ok 8439 +194: ok 8440 +194: ok 8441 +194: ok 8442 +194: ok 8443 +194: ok 8444 +194: ok 8445 +194: ok 8446 +194: ok 8447 +194: ok 8448 +194: ok 8449 +194: ok 8450 +194: ok 8451 +194: ok 8452 +194: ok 8453 +194: ok 8454 +194: ok 8455 +194: ok 8456 +194: ok 8457 +194: ok 8458 +194: ok 8459 +194: ok 8460 +194: ok 8461 +194: ok 8462 +194: ok 8463 +194: ok 8464 +194: ok 8465 +194: ok 8466 +194: ok 8467 +194: ok 8468 +194: ok 8469 +194: ok 8470 +194: ok 8471 +194: ok 8472 +194: ok 8473 +194: ok 8474 +194: ok 8475 +194: ok 8476 +194: ok 8477 +194: ok 8478 +194: ok 8479 +194: ok 8480 +194: ok 8481 +194: ok 8482 +194: ok 8483 +194: ok 8484 +194: ok 8485 +194: ok 8486 +194: ok 8487 +194: ok 8488 +194: ok 8489 +194: ok 8490 +194: ok 8491 +194: ok 8492 +194: ok 8493 +194: ok 8494 +194: ok 8495 +194: ok 8496 +194: ok 8497 +194: ok 8498 +194: ok 8499 +194: ok 8500 +194: ok 8501 +194: ok 8502 +194: ok 8503 +194: ok 8504 +194: ok 8505 +194: ok 8506 +194: ok 8507 +194: ok 8508 +194: ok 8509 +194: ok 8510 +194: ok 8511 +194: ok 8512 +194: ok 8513 +194: ok 8514 +194: ok 8515 +194: ok 8516 +194: ok 8517 +194: ok 8518 +194: ok 8519 +194: ok 8520 +194: ok 8521 +194: ok 8522 +194: ok 8523 +194: ok 8524 +194: ok 8525 +194: ok 8526 +194: ok 8527 +194: ok 8528 +194: ok 8529 +194: ok 8530 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13285 +194: ok 13286 +194: ok 13287 +194: ok 13288 +194: ok 13289 +194: ok 13290 +194: ok 13291 +194: ok 13292 +194: ok 13293 +194: ok 13294 +194: ok 13295 +194: ok 13296 +194: ok 13297 +194: ok 13298 +194: ok 13299 +194: ok 13300 +194: ok 13301 +194: ok 13302 +194: ok 13303 +194: ok 13304 +194: ok 13305 +194: ok 13306 +194: ok 13307 +194: ok 13308 +194: ok 13309 +194: ok 13310 +194: ok 13311 +194: ok 13312 +194: ok 13313 +194: ok 13314 +194: ok 13315 +194: ok 13316 +194: ok 13317 +194: ok 13318 +194: ok 13319 +194: ok 13320 +194: ok 13321 +194: ok 13322 +194: ok 13323 +194: ok 13324 +194: ok 13325 +194: ok 13326 +194: ok 13327 +194: ok 13328 +194: ok 13329 +194: ok 13330 +194: ok 13331 +194: ok 13332 +194: ok 13333 +194: ok 13334 +194: ok 13335 +194: ok 13336 +194: ok 13337 +194: ok 13338 +194: ok 13339 +194: ok 13340 +194: ok 13341 +194: ok 13342 +194: ok 13343 +194: ok 13344 +194: ok 13345 +194: ok 13346 +194: ok 13347 +194: ok 13348 +194: ok 13349 +194: ok 13350 +194: ok 13351 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7827 +195: ok 7828 +195: ok 7829 +195: ok 7830 +195: ok 7831 +195: ok 7832 +195: ok 7833 +195: ok 7834 +195: ok 7835 +195: ok 7836 +195: ok 7837 +195: ok 7838 +195: ok 7839 +195: ok 7840 +195: ok 7841 +195: ok 7842 +195: ok 7843 +195: ok 7844 +195: ok 7845 +195: ok 7846 +195: ok 7847 +195: ok 7848 +195: ok 7849 +195: ok 7850 +195: ok 7851 +195: ok 7852 +195: ok 7853 +195: ok 7854 +195: ok 7855 +195: ok 7856 +195: ok 7857 +195: ok 7858 +195: ok 7859 +195: ok 7860 +195: ok 7861 +195: ok 7862 +195: ok 7863 +195: ok 7864 +195: ok 7865 +195: ok 7866 +195: ok 7867 +195: ok 7868 +195: ok 7869 +195: ok 7870 +195: ok 7871 +195: ok 7872 +195: ok 7873 +195: ok 7874 +195: ok 7875 +195: ok 7876 +195: ok 7877 +195: ok 7878 +195: ok 7879 +195: ok 7880 +195: ok 7881 +195: ok 7882 +195: ok 7883 +195: ok 7884 +195: ok 7885 +195: ok 7886 +195: ok 7887 +195: ok 7888 +195: ok 7889 +195: ok 7890 +195: ok 7891 +195: ok 7892 +195: ok 7893 +195: ok 7894 +195: ok 7895 +195: ok 7896 +195: ok 7897 +195: ok 7898 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8469 +195: ok 8470 +195: ok 8471 +195: ok 8472 +195: ok 8473 +195: ok 8474 +195: ok 8475 +195: ok 8476 +195: ok 8477 +195: ok 8478 +195: ok 8479 +195: ok 8480 +195: ok 8481 +195: ok 8482 +195: ok 8483 +195: ok 8484 +195: ok 8485 +195: ok 8486 +195: ok 8487 +195: ok 8488 +195: ok 8489 +195: ok 8490 +195: ok 8491 +195: ok 8492 +195: ok 8493 +195: ok 8494 +195: ok 8495 +195: ok 8496 +195: ok 8497 +195: ok 8498 +195: ok 8499 +195: ok 8500 +195: ok 8501 +195: ok 8502 +195: ok 8503 +195: ok 8504 +195: ok 8505 +195: ok 8506 +195: ok 8507 +195: ok 8508 +195: ok 8509 +195: ok 8510 +195: ok 8511 +195: ok 8512 +195: ok 8513 +195: ok 8514 +195: ok 8515 +195: ok 8516 +195: ok 8517 +195: ok 8518 +195: ok 8519 +195: ok 8520 +195: ok 8521 +195: ok 8522 +195: ok 8523 +195: ok 8524 +195: ok 8525 +195: ok 8526 +195: ok 8527 +195: ok 8528 +195: ok 8529 +195: ok 8530 +195: ok 8531 +195: ok 8532 +195: ok 8533 +195: ok 8534 +195: ok 8535 +195: ok 8536 +195: ok 8537 +195: ok 8538 +195: ok 8539 +195: ok 8540 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10302 +195: ok 10303 +195: ok 10304 +195: ok 10305 +195: ok 10306 +195: ok 10307 +195: ok 10308 +195: ok 10309 +195: ok 10310 +195: ok 10311 +195: ok 10312 +195: ok 10313 +195: ok 10314 +195: ok 10315 +195: ok 10316 +195: ok 10317 +195: ok 10318 +195: ok 10319 +195: ok 10320 +195: ok 10321 +195: ok 10322 +195: ok 10323 +195: ok 10324 +195: ok 10325 +195: ok 10326 +195: ok 10327 +195: ok 10328 +195: ok 10329 +195: ok 10330 +195: ok 10331 +195: ok 10332 +195: ok 10333 +195: ok 10334 +195: ok 10335 +195: ok 10336 +195: ok 10337 +195: ok 10338 +195: ok 10339 +195: ok 10340 +195: ok 10341 +195: ok 10342 +195: ok 10343 +195: ok 10344 +195: ok 10345 +195: ok 10346 +195: ok 10347 +195: ok 10348 +195: ok 10349 +195: ok 10350 +195: ok 10351 +195: ok 10352 +195: ok 10353 +195: ok 10354 +195: ok 10355 +195: ok 10356 +195: ok 10357 +195: ok 10358 +195: ok 10359 +195: ok 10360 +195: ok 10361 +195: ok 10362 +195: ok 10363 +195: ok 10364 +195: ok 10365 +195: ok 10366 +195: ok 10367 +195: ok 10368 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10435 +195: ok 10436 +195: ok 10437 +195: ok 10438 +195: ok 10439 +195: ok 10440 +195: ok 10441 +195: ok 10442 +195: ok 10443 +195: ok 10444 +195: ok 10445 +195: ok 10446 +195: ok 10447 +195: ok 10448 +195: ok 10449 +195: ok 10450 +195: ok 10451 +195: ok 10452 +195: ok 10453 +195: ok 10454 +195: ok 10455 +195: ok 10456 +195: ok 10457 +195: ok 10458 +195: ok 10459 +195: ok 10460 +195: ok 10461 +195: ok 10462 +195: ok 10463 +195: ok 10464 +195: ok 10465 +195: ok 10466 +195: ok 10467 +195: ok 10468 +195: ok 10469 +195: ok 10470 +195: ok 10471 +195: ok 10472 +195: ok 10473 +195: ok 10474 +195: ok 10475 +195: ok 10476 +195: ok 10477 +195: ok 10478 +195: ok 10479 +195: ok 10480 +195: ok 10481 +195: ok 10482 +195: ok 10483 +195: ok 10484 +195: ok 10485 +195: ok 10486 +195: ok 10487 +195: ok 10488 +195: ok 10489 +195: ok 10490 +195: ok 10491 +195: ok 10492 +195: ok 10493 +195: ok 10494 +195: ok 10495 +195: ok 10496 +195: ok 10497 +195: ok 10498 +195: ok 10499 +195: ok 10500 +195: ok 10501 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10568 +195: ok 10569 +195: ok 10570 +195: ok 10571 +195: ok 10572 +195: ok 10573 +195: ok 10574 +195: ok 10575 +195: ok 10576 +195: ok 10577 +195: ok 10578 +195: ok 10579 +195: ok 10580 +195: ok 10581 +195: ok 10582 +195: ok 10583 +195: ok 10584 +195: ok 10585 +195: ok 10586 +195: ok 10587 +195: ok 10588 +195: ok 10589 +195: ok 10590 +195: ok 10591 +195: ok 10592 +195: ok 10593 +195: ok 10594 +195: ok 10595 +195: ok 10596 +195: ok 10597 +195: ok 10598 +195: ok 10599 +195: ok 10600 +195: ok 10601 +195: ok 10602 +195: ok 10603 +195: ok 10604 +195: ok 10605 +195: ok 10606 +195: ok 10607 +195: ok 10608 +195: ok 10609 +195: ok 10610 +195: ok 10611 +195: ok 10612 +195: ok 10613 +195: ok 10614 +195: ok 10615 +195: ok 10616 +195: ok 10617 +195: ok 10618 +195: ok 10619 +195: ok 10620 +195: ok 10621 +195: ok 10622 +195: ok 10623 +195: ok 10624 +195: ok 10625 +195: ok 10626 +195: ok 10627 +195: ok 10628 +195: ok 10629 +195: ok 10630 +195: ok 10631 +195: ok 10632 +195: ok 10633 +195: ok 10634 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10701 +195: ok 10702 +195: ok 10703 +195: ok 10704 +195: ok 10705 +195: ok 10706 +195: ok 10707 +195: ok 10708 +195: ok 10709 +195: ok 10710 +195: ok 10711 +195: ok 10712 +195: ok 10713 +195: ok 10714 +195: ok 10715 +195: ok 10716 +195: ok 10717 +195: ok 10718 +195: ok 10719 +195: ok 10720 +195: ok 10721 +195: ok 10722 +195: ok 10723 +195: ok 10724 +195: ok 10725 +195: ok 10726 +195: ok 10727 +195: ok 10728 +195: ok 10729 +195: ok 10730 +195: ok 10731 +195: ok 10732 +195: ok 10733 +195: ok 10734 +195: ok 10735 +195: ok 10736 +195: ok 10737 +195: ok 10738 +195: ok 10739 +195: ok 10740 +195: ok 10741 +195: ok 10742 +195: ok 10743 +195: ok 10744 +195: ok 10745 +195: ok 10746 +195: ok 10747 +195: ok 10748 +195: ok 10749 +195: ok 10750 +195: ok 10751 +195: ok 10752 +195: ok 10753 +195: ok 10754 +195: ok 10755 +195: ok 10756 +195: ok 10757 +195: ok 10758 +195: ok 10759 +195: ok 10760 +195: ok 10761 +195: ok 10762 +195: ok 10763 +195: ok 10764 +195: ok 10765 +195: ok 10766 +195: ok 10767 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10834 +195: ok 10835 +195: ok 10836 +195: ok 10837 +195: ok 10838 +195: ok 10839 +195: ok 10840 +195: ok 10841 +195: ok 10842 +195: ok 10843 +195: ok 10844 +195: ok 10845 +195: ok 10846 +195: ok 10847 +195: ok 10848 +195: ok 10849 +195: ok 10850 +195: ok 10851 +195: ok 10852 +195: ok 10853 +195: ok 10854 +195: ok 10855 +195: ok 10856 +195: ok 10857 +195: ok 10858 +195: ok 10859 +195: ok 10860 +195: ok 10861 +195: ok 10862 +195: ok 10863 +195: ok 10864 +195: ok 10865 +195: ok 10866 +195: ok 10867 +195: ok 10868 +195: ok 10869 +195: ok 10870 +195: ok 10871 +195: ok 10872 +195: ok 10873 +195: ok 10874 +195: ok 10875 +195: ok 10876 +195: ok 10877 +195: ok 10878 +195: ok 10879 +195: ok 10880 +195: ok 10881 +195: ok 10882 +195: ok 10883 +195: ok 10884 +195: ok 10885 +195: ok 10886 +195: ok 10887 +195: ok 10888 +195: ok 10889 +195: ok 10890 +195: ok 10891 +195: ok 10892 +195: ok 10893 +195: ok 10894 +195: ok 10895 +195: ok 10896 +195: ok 10897 +195: ok 10898 +195: ok 10899 +195: ok 10900 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10967 +195: ok 10968 +195: ok 10969 +195: ok 10970 +195: ok 10971 +195: ok 10972 +195: ok 10973 +195: ok 10974 +195: ok 10975 +195: ok 10976 +195: ok 10977 +195: ok 10978 +195: ok 10979 +195: ok 10980 +195: ok 10981 +195: ok 10982 +195: ok 10983 +195: ok 10984 +195: ok 10985 +195: ok 10986 +195: ok 10987 +195: ok 10988 +195: ok 10989 +195: ok 10990 +195: ok 10991 +195: ok 10992 +195: ok 10993 +195: ok 10994 +195: ok 10995 +195: ok 10996 +195: ok 10997 +195: ok 10998 +195: ok 10999 +195: ok 11000 +195: ok 11001 +195: ok 11002 +195: ok 11003 +195: ok 11004 +195: ok 11005 +195: ok 11006 +195: ok 11007 +195: ok 11008 +195: ok 11009 +195: ok 11010 +195: ok 11011 +195: ok 11012 +195: ok 11013 +195: ok 11014 +195: ok 11015 +195: ok 11016 +195: ok 11017 +195: ok 11018 +195: ok 11019 +195: ok 11020 +195: ok 11021 +195: ok 11022 +195: ok 11023 +195: ok 11024 +195: ok 11025 +195: ok 11026 +195: ok 11027 +195: ok 11028 +195: ok 11029 +195: ok 11030 +195: ok 11031 +195: ok 11032 +195: ok 11033 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11100 +195: ok 11101 +195: ok 11102 +195: ok 11103 +195: ok 11104 +195: ok 11105 +195: ok 11106 +195: ok 11107 +195: ok 11108 +195: ok 11109 +195: ok 11110 +195: ok 11111 +195: ok 11112 +195: ok 11113 +195: ok 11114 +195: ok 11115 +195: ok 11116 +195: ok 11117 +195: ok 11118 +195: ok 11119 +195: ok 11120 +195: ok 11121 +195: ok 11122 +195: ok 11123 +195: ok 11124 +195: ok 11125 +195: ok 11126 +195: ok 11127 +195: ok 11128 +195: ok 11129 +195: ok 11130 +195: ok 11131 +195: ok 11132 +195: ok 11133 +195: ok 11134 +195: ok 11135 +195: ok 11136 +195: ok 11137 +195: ok 11138 +195: ok 11139 +195: ok 11140 +195: ok 11141 +195: ok 11142 +195: ok 11143 +195: ok 11144 +195: ok 11145 +195: ok 11146 +195: ok 11147 +195: ok 11148 +195: ok 11149 +195: ok 11150 +195: ok 11151 +195: ok 11152 +195: ok 11153 +195: ok 11154 +195: ok 11155 +195: ok 11156 +195: ok 11157 +195: ok 11158 +195: ok 11159 +195: ok 11160 +195: ok 11161 +195: ok 11162 +195: ok 11163 +195: ok 11164 +195: ok 11165 +195: ok 11166 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11898 +195: ok 11899 +195: ok 11900 +195: ok 11901 +195: ok 11902 +195: ok 11903 +195: ok 11904 +195: ok 11905 +195: ok 11906 +195: ok 11907 +195: ok 11908 +195: ok 11909 +195: ok 11910 +195: ok 11911 +195: ok 11912 +195: ok 11913 +195: ok 11914 +195: ok 11915 +195: ok 11916 +195: ok 11917 +195: ok 11918 +195: ok 11919 +195: ok 11920 +195: ok 11921 +195: ok 11922 +195: ok 11923 +195: ok 11924 +195: ok 11925 +195: ok 11926 +195: ok 11927 +195: ok 11928 +195: ok 11929 +195: ok 11930 +195: ok 11931 +195: ok 11932 +195: ok 11933 +195: ok 11934 +195: ok 11935 +195: ok 11936 +195: ok 11937 +195: ok 11938 +195: ok 11939 +195: ok 11940 +195: ok 11941 +195: ok 11942 +195: ok 11943 +195: ok 11944 +195: ok 11945 +195: ok 11946 +195: ok 11947 +195: ok 11948 +195: ok 11949 +195: ok 11950 +195: ok 11951 +195: ok 11952 +195: ok 11953 +195: ok 11954 +195: ok 11955 +195: ok 11956 +195: ok 11957 +195: ok 11958 +195: ok 11959 +195: ok 11960 +195: ok 11961 +195: ok 11962 +195: ok 11963 +195: ok 11964 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12031 +195: ok 12032 +195: ok 12033 +195: ok 12034 +195: ok 12035 +195: ok 12036 +195: ok 12037 +195: ok 12038 +195: ok 12039 +195: ok 12040 +195: ok 12041 +195: ok 12042 +195: ok 12043 +195: ok 12044 +195: ok 12045 +195: ok 12046 +195: ok 12047 +195: ok 12048 +195: ok 12049 +195: ok 12050 +195: ok 12051 +195: ok 12052 +195: ok 12053 +195: ok 12054 +195: ok 12055 +195: ok 12056 +195: ok 12057 +195: ok 12058 +195: ok 12059 +195: ok 12060 +195: ok 12061 +195: ok 12062 +195: ok 12063 +195: ok 12064 +195: ok 12065 +195: ok 12066 +195: ok 12067 +195: ok 12068 +195: ok 12069 +195: ok 12070 +195: ok 12071 +195: ok 12072 +195: ok 12073 +195: ok 12074 +195: ok 12075 +195: ok 12076 +195: ok 12077 +195: ok 12078 +195: ok 12079 +195: ok 12080 +195: ok 12081 +195: ok 12082 +195: ok 12083 +195: ok 12084 +195: ok 12085 +195: ok 12086 +195: ok 12087 +195: ok 12088 +195: ok 12089 +195: ok 12090 +195: ok 12091 +195: ok 12092 +195: ok 12093 +195: ok 12094 +195: ok 12095 +195: ok 12096 +195: ok 12097 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12164 +195: ok 12165 +195: ok 12166 +195: ok 12167 +195: ok 12168 +195: ok 12169 +195: ok 12170 +195: ok 12171 +195: ok 12172 +195: ok 12173 +195: ok 12174 +195: ok 12175 +195: ok 12176 +195: ok 12177 +195: ok 12178 +195: ok 12179 +195: ok 12180 +195: ok 12181 +195: ok 12182 +195: ok 12183 +195: ok 12184 +195: ok 12185 +195: ok 12186 +195: ok 12187 +195: ok 12188 +195: ok 12189 +195: ok 12190 +195: ok 12191 +195: ok 12192 +195: ok 12193 +195: ok 12194 +195: ok 12195 +195: ok 12196 +195: ok 12197 +195: ok 12198 +195: ok 12199 +195: ok 12200 +195: ok 12201 +195: ok 12202 +195: ok 12203 +195: ok 12204 +195: ok 12205 +195: ok 12206 +195: ok 12207 +195: ok 12208 +195: ok 12209 +195: ok 12210 +195: ok 12211 +195: ok 12212 +195: ok 12213 +195: ok 12214 +195: ok 12215 +195: ok 12216 +195: ok 12217 +195: ok 12218 +195: ok 12219 +195: ok 12220 +195: ok 12221 +195: ok 12222 +195: ok 12223 +195: ok 12224 +195: ok 12225 +195: ok 12226 +195: ok 12227 +195: ok 12228 +195: ok 12229 +195: ok 12230 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12297 +195: ok 12298 +195: ok 12299 +195: ok 12300 +195: ok 12301 +195: ok 12302 +195: ok 12303 +195: ok 12304 +195: ok 12305 +195: ok 12306 +195: ok 12307 +195: ok 12308 +195: ok 12309 +195: ok 12310 +195: ok 12311 +195: ok 12312 +195: ok 12313 +195: ok 12314 +195: ok 12315 +195: ok 12316 +195: ok 12317 +195: ok 12318 +195: ok 12319 +195: ok 12320 +195: ok 12321 +195: ok 12322 +195: ok 12323 +195: ok 12324 +195: ok 12325 +195: ok 12326 +195: ok 12327 +195: ok 12328 +195: ok 12329 +195: ok 12330 +195: ok 12331 +195: ok 12332 +195: ok 12333 +195: ok 12334 +195: ok 12335 +195: ok 12336 +195: ok 12337 +195: ok 12338 +195: ok 12339 +195: ok 12340 +195: ok 12341 +195: ok 12342 +195: ok 12343 +195: ok 12344 +195: ok 12345 +195: ok 12346 +195: ok 12347 +195: ok 12348 +195: ok 12349 +195: ok 12350 +195: ok 12351 +195: ok 12352 +195: ok 12353 +195: ok 12354 +195: ok 12355 +195: ok 12356 +195: ok 12357 +195: ok 12358 +195: ok 12359 +195: ok 12360 +195: ok 12361 +195: ok 12362 +195: ok 12363 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12962 +195: ok 12963 +195: ok 12964 +195: ok 12965 +195: ok 12966 +195: ok 12967 +195: ok 12968 +195: ok 12969 +195: ok 12970 +195: ok 12971 +195: ok 12972 +195: ok 12973 +195: ok 12974 +195: ok 12975 +195: ok 12976 +195: ok 12977 +195: ok 12978 +195: ok 12979 +195: ok 12980 +195: ok 12981 +195: ok 12982 +195: ok 12983 +195: ok 12984 +195: ok 12985 +195: ok 12986 +195: ok 12987 +195: ok 12988 +195: ok 12989 +195: ok 12990 +195: ok 12991 +195: ok 12992 +195: ok 12993 +195: ok 12994 +195: ok 12995 +195: ok 12996 +195: ok 12997 +195: ok 12998 +195: ok 12999 +195: ok 13000 +195: ok 13001 +195: ok 13002 +195: ok 13003 +195: ok 13004 +195: ok 13005 +195: ok 13006 +195: ok 13007 +195: ok 13008 +195: ok 13009 +195: ok 13010 +195: ok 13011 +195: ok 13012 +195: ok 13013 +195: ok 13014 +195: ok 13015 +195: ok 13016 +195: ok 13017 +195: ok 13018 +195: ok 13019 +195: ok 13020 +195: ok 13021 +195: ok 13022 +195: ok 13023 +195: ok 13024 +195: ok 13025 +195: ok 13026 +195: ok 13027 +195: ok 13028 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13095 +195: ok 13096 +195: ok 13097 +195: ok 13098 +195: ok 13099 +195: ok 13100 +195: ok 13101 +195: ok 13102 +195: ok 13103 +195: ok 13104 +195: ok 13105 +195: ok 13106 +195: ok 13107 +195: ok 13108 +195: ok 13109 +195: ok 13110 +195: ok 13111 +195: ok 13112 +195: ok 13113 +195: ok 13114 +195: ok 13115 +195: ok 13116 +195: ok 13117 +195: ok 13118 +195: ok 13119 +195: ok 13120 +195: ok 13121 +195: ok 13122 +195: ok 13123 +195: ok 13124 +195: ok 13125 +195: ok 13126 +195: ok 13127 +195: ok 13128 +195: ok 13129 +195: ok 13130 +195: ok 13131 +195: ok 13132 +195: ok 13133 +195: ok 13134 +195: ok 13135 +195: ok 13136 +195: ok 13137 +195: ok 13138 +195: ok 13139 +195: ok 13140 +195: ok 13141 +195: ok 13142 +195: ok 13143 +195: ok 13144 +195: ok 13145 +195: ok 13146 +195: ok 13147 +195: ok 13148 +195: ok 13149 +195: ok 13150 +195: ok 13151 +195: ok 13152 +195: ok 13153 +195: ok 13154 +195: ok 13155 +195: ok 13156 +195: ok 13157 +195: ok 13158 +195: ok 13159 +195: ok 13160 +195: ok 13161 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13228 +195: ok 13229 +195: ok 13230 +195: ok 13231 +195: ok 13232 +195: ok 13233 +195: ok 13234 +195: ok 13235 +195: ok 13236 +195: ok 13237 +195: ok 13238 +195: ok 13239 +195: ok 13240 +195: ok 13241 +195: ok 13242 +195: ok 13243 +195: ok 13244 +195: ok 13245 +195: ok 13246 +195: ok 13247 +195: ok 13248 +195: ok 13249 +195: ok 13250 +195: ok 13251 +195: ok 13252 +195: ok 13253 +195: ok 13254 +195: ok 13255 +195: ok 13256 +195: ok 13257 +195: ok 13258 +195: ok 13259 +195: ok 13260 +195: ok 13261 +195: ok 13262 +195: ok 13263 +195: ok 13264 +195: ok 13265 +195: ok 13266 +195: ok 13267 +195: ok 13268 +195: ok 13269 +195: ok 13270 +195: ok 13271 +195: ok 13272 +195: ok 13273 +195: ok 13274 +195: ok 13275 +195: ok 13276 +195: ok 13277 +195: ok 13278 +195: ok 13279 +195: ok 13280 +195: ok 13281 +195: ok 13282 +195: ok 13283 +195: ok 13284 +195: ok 13285 +195: ok 13286 +195: ok 13287 +195: ok 13288 +195: ok 13289 +195: ok 13290 +195: ok 13291 +195: ok 13292 +195: ok 13293 +195: ok 13294 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13361 +195: ok 13362 +195: ok 13363 +195: ok 13364 +195: ok 13365 +195: ok 13366 +195: ok 13367 +195: ok 13368 +195: ok 13369 +195: ok 13370 +195: ok 13371 +195: ok 13372 +195: ok 13373 +195: ok 13374 +195: ok 13375 +195: ok 13376 +195: ok 13377 +195: ok 13378 +195: ok 13379 +195: ok 13380 +195: ok 13381 +195: ok 13382 +195: ok 13383 +195: ok 13384 +195: ok 13385 +195: ok 13386 +195: ok 13387 +195: ok 13388 +195: ok 13389 +195: ok 13390 +195: ok 13391 +195: ok 13392 +195: ok 13393 +195: ok 13394 +195: ok 13395 +195: ok 13396 +195: ok 13397 +195: ok 13398 +195: ok 13399 +195: ok 13400 +195: ok 13401 +195: ok 13402 +195: ok 13403 +195: ok 13404 +195: ok 13405 +195: ok 13406 +195: ok 13407 +195: ok 13408 +195: ok 13409 +195: ok 13410 +195: ok 13411 +195: ok 13412 +195: ok 13413 +195: ok 13414 +195: ok 13415 +195: ok 13416 +195: ok 13417 +195: ok 13418 +195: ok 13419 +195: ok 13420 +195: ok 13421 +195: ok 13422 +195: ok 13423 +195: ok 13424 +195: ok 13425 +195: ok 13426 +195: ok 13427 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14086 +195: ok 14087 +195: ok 14088 +195: ok 14089 +195: ok 14090 +195: ok 14091 +195: ok 14092 +195: ok 14093 +195: ok 14094 +195: ok 14095 +195: ok 14096 +195: ok 14097 +195: ok 14098 +195: ok 14099 +195: ok 14100 +195: ok 14101 +195: ok 14102 +195: ok 14103 +195: ok 14104 +195: ok 14105 +195: ok 14106 +195: ok 14107 +195: ok 14108 +195: ok 14109 +195: ok 14110 +195: ok 14111 +195: ok 14112 +195: ok 14113 +195: ok 14114 +195: ok 14115 +195: ok 14116 +195: ok 14117 +195: ok 14118 +195: ok 14119 +195: ok 14120 +195: ok 14121 +195: ok 14122 +195: ok 14123 +195: ok 14124 +195: ok 14125 +195: ok 14126 +195: ok 14127 +195: ok 14128 +195: ok 14129 +195: ok 14130 +195: ok 14131 +195: ok 14132 +195: ok 14133 +195: ok 14134 +195: ok 14135 +195: ok 14136 +195: ok 14137 +195: ok 14138 +195: ok 14139 +195: ok 14140 +195: ok 14141 +195: ok 14142 +195: ok 14143 +195: ok 14144 +195: ok 14145 +195: ok 14146 +195: ok 14147 +195: ok 14148 +195: ok 14149 +195: ok 14150 +195: ok 14151 +195: ok 14152 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14219 +195: ok 14220 +195: ok 14221 +195: ok 14222 +195: ok 14223 +195: ok 14224 +195: ok 14225 +195: ok 14226 +195: ok 14227 +195: ok 14228 +195: ok 14229 +195: ok 14230 +195: ok 14231 +195: ok 14232 +195: ok 14233 +195: ok 14234 +195: ok 14235 +195: ok 14236 +195: ok 14237 +195: ok 14238 +195: ok 14239 +195: ok 14240 +195: ok 14241 +195: ok 14242 +195: ok 14243 +195: ok 14244 +195: ok 14245 +195: ok 14246 +195: ok 14247 +195: ok 14248 +195: ok 14249 +195: ok 14250 +195: ok 14251 +195: ok 14252 +195: ok 14253 +195: ok 14254 +195: ok 14255 +195: ok 14256 +195: ok 14257 +195: ok 14258 +195: ok 14259 +195: ok 14260 +195: ok 14261 +195: ok 14262 +195: ok 14263 +195: ok 14264 +195: ok 14265 +195: ok 14266 +195: ok 14267 +195: ok 14268 +195: ok 14269 +195: ok 14270 +195: ok 14271 +195: ok 14272 +195: ok 14273 +195: ok 14274 +195: ok 14275 +195: ok 14276 +195: ok 14277 +195: ok 14278 +195: ok 14279 +195: ok 14280 +195: ok 14281 +195: ok 14282 +195: ok 14283 +195: ok 14284 +195: ok 14285 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14352 +195: ok 14353 +195: ok 14354 +195: ok 14355 +195: ok 14356 +195: ok 14357 +195: ok 14358 +195: ok 14359 +195: ok 14360 +195: ok 14361 +195: ok 14362 +195: ok 14363 +195: ok 14364 +195: ok 14365 +195: ok 14366 +195: ok 14367 +195: ok 14368 +195: ok 14369 +195: ok 14370 +195: ok 14371 +195: ok 14372 +195: ok 14373 +195: ok 14374 +195: ok 14375 +195: ok 14376 +195: ok 14377 +195: ok 14378 +195: ok 14379 +195: ok 14380 +195: ok 14381 +195: ok 14382 +195: ok 14383 +195: ok 14384 +195: ok 14385 +195: ok 14386 +195: ok 14387 +195: ok 14388 +195: ok 14389 +195: ok 14390 +195: ok 14391 +195: ok 14392 +195: ok 14393 +195: ok 14394 +195: ok 14395 +195: ok 14396 +195: ok 14397 +195: ok 14398 +195: ok 14399 +195: ok 14400 +195: ok 14401 +195: ok 14402 +195: ok 14403 +195: ok 14404 +195: ok 14405 +195: ok 14406 +195: ok 14407 +195: ok 14408 +195: ok 14409 +195: ok 14410 +195: ok 14411 +195: ok 14412 +195: ok 14413 +195: ok 14414 +195: ok 14415 +195: ok 14416 +195: ok 14417 +195: ok 14418 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14485 +195: ok 14486 +195: ok 14487 +195: ok 14488 +195: ok 14489 +195: ok 14490 +195: ok 14491 +195: ok 14492 +195: ok 14493 +195: ok 14494 +195: ok 14495 +195: ok 14496 +195: ok 14497 +195: ok 14498 +195: ok 14499 +195: ok 14500 +195: ok 14501 +195: ok 14502 +195: ok 14503 +195: ok 14504 +195: ok 14505 +195: ok 14506 +195: ok 14507 +195: ok 14508 +195: ok 14509 +195: ok 14510 +195: ok 14511 +195: ok 14512 +195: ok 14513 +195: ok 14514 +195: ok 14515 +195: ok 14516 +195: ok 14517 +195: ok 14518 +195: ok 14519 +195: ok 14520 +195: ok 14521 +195: ok 14522 +195: ok 14523 +195: ok 14524 +195: ok 14525 +195: ok 14526 +195: ok 14527 +195: ok 14528 +195: ok 14529 +195: ok 14530 +195: ok 14531 +195: ok 14532 +195: ok 14533 +195: ok 14534 +195: ok 14535 +195: ok 14536 +195: ok 14537 +195: ok 14538 +195: ok 14539 +195: ok 14540 +195: ok 14541 +195: ok 14542 +195: ok 14543 +195: ok 14544 +195: ok 14545 +195: ok 14546 +195: ok 14547 +195: ok 14548 +195: ok 14549 +195: ok 14550 +195: ok 14551 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8126 +197: ok 8127 +197: ok 8128 +197: ok 8129 +197: ok 8130 +197: ok 8131 +197: ok 8132 +197: ok 8133 +197: ok 8134 +197: ok 8135 +197: ok 8136 +197: ok 8137 +197: ok 8138 +197: ok 8139 +197: ok 8140 +197: ok 8141 +197: ok 8142 +197: ok 8143 +197: ok 8144 +197: ok 8145 +197: ok 8146 +197: ok 8147 +197: ok 8148 +197: ok 8149 +197: ok 8150 +197: ok 8151 +197: ok 8152 +197: ok 8153 +197: ok 8154 +197: ok 8155 +197: ok 8156 +197: ok 8157 +197: ok 8158 +197: ok 8159 +197: ok 8160 +197: ok 8161 +197: ok 8162 +197: ok 8163 +197: ok 8164 +197: ok 8165 +197: ok 8166 +197: ok 8167 +197: ok 8168 +197: ok 8169 +197: ok 8170 +197: ok 8171 +197: ok 8172 +197: ok 8173 +197: ok 8174 +197: ok 8175 +197: ok 8176 +197: ok 8177 +197: ok 8178 +197: ok 8179 +197: ok 8180 +197: ok 8181 +197: ok 8182 +197: ok 8183 +197: ok 8184 +197: ok 8185 +197: ok 8186 +197: ok 8187 +197: ok 8188 +197: ok 8189 +197: ok 8190 +197: ok 8191 +197: ok 8192 +197: ok 8193 +197: ok 8194 +197: ok 8195 +197: ok 8196 +197: ok 8197 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8340 +197: ok 8341 +197: ok 8342 +197: ok 8343 +197: ok 8344 +197: ok 8345 +197: ok 8346 +197: ok 8347 +197: ok 8348 +197: ok 8349 +197: ok 8350 +197: ok 8351 +197: ok 8352 +197: ok 8353 +197: ok 8354 +197: ok 8355 +197: ok 8356 +197: ok 8357 +197: ok 8358 +197: ok 8359 +197: ok 8360 +197: ok 8361 +197: ok 8362 +197: ok 8363 +197: ok 8364 +197: ok 8365 +197: ok 8366 +197: ok 8367 +197: ok 8368 +197: ok 8369 +197: ok 8370 +197: ok 8371 +197: ok 8372 +197: ok 8373 +197: ok 8374 +197: ok 8375 +197: ok 8376 +197: ok 8377 +197: ok 8378 +197: ok 8379 +197: ok 8380 +197: ok 8381 +197: ok 8382 +197: ok 8383 +197: ok 8384 +197: ok 8385 +197: ok 8386 +197: ok 8387 +197: ok 8388 +197: ok 8389 +197: ok 8390 +197: ok 8391 +197: ok 8392 +197: ok 8393 +197: ok 8394 +197: ok 8395 +197: ok 8396 +197: ok 8397 +197: ok 8398 +197: ok 8399 +197: ok 8400 +197: ok 8401 +197: ok 8402 +197: ok 8403 +197: ok 8404 +197: ok 8405 +197: ok 8406 +197: ok 8407 +197: ok 8408 +197: ok 8409 +197: ok 8410 +197: ok 8411 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ok 9981 +197: ok 9982 +197: ok 9983 +197: ok 9984 +197: ok 9985 +197: ok 9986 +197: ok 9987 +197: ok 9988 +197: ok 9989 +197: ok 9990 +197: ok 9991 +197: ok 9992 +197: ok 9993 +197: ok 9994 +197: ok 9995 +197: ok 9996 +197: ok 9997 +197: ok 9998 +197: ok 9999 +197: ok 10000 +197: ok 10001 +197: ok 10002 +197: ok 10003 +197: ok 10004 +197: ok 10005 +197: ok 10006 +197: ok 10007 +197: ok 10008 +197: ok 10009 +197: ok 10010 +197: ok 10011 +197: ok 10012 +197: ok 10013 +197: ok 10014 +197: ok 10015 +197: ok 10016 +197: ok 10017 +197: ok 10018 +197: ok 10019 +197: ok 10020 +197: ok 10021 +197: ok 10022 +197: ok 10023 +197: ok 10024 +197: ok 10025 +197: ok 10026 +197: ok 10027 +197: ok 10028 +197: ok 10029 +197: ok 10030 +197: ok 10031 +197: ok 10032 +197: ok 10033 +197: ok 10034 +197: ok 10035 +197: ok 10036 +197: ok 10037 +197: ok 10038 +197: ok 10039 +197: ok 10040 +197: ok 10041 +197: ok 10042 +197: ok 10043 +197: ok 10044 +197: ok 10045 +197: ok 10046 +197: ok 10047 +197: ok 10048 +197: 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10182 +197: ok 10183 +197: ok 10184 +197: ok 10185 +197: ok 10186 +197: ok 10187 +197: ok 10188 +197: ok 10189 +197: ok 10190 +197: ok 10191 +197: ok 10192 +197: ok 10193 +197: ok 10194 +197: ok 10195 +197: ok 10196 +197: ok 10197 +197: ok 10198 +197: ok 10199 +197: ok 10200 +197: ok 10201 +197: ok 10202 +197: ok 10203 +197: ok 10204 +197: ok 10205 +197: ok 10206 +197: ok 10207 +197: ok 10208 +197: ok 10209 +197: ok 10210 +197: ok 10211 +197: ok 10212 +197: ok 10213 +197: ok 10214 +197: ok 10215 +197: ok 10216 +197: ok 10217 +197: ok 10218 +197: ok 10219 +197: ok 10220 +197: ok 10221 +197: ok 10222 +197: ok 10223 +197: ok 10224 +197: ok 10225 +197: ok 10226 +197: ok 10227 +197: ok 10228 +197: ok 10229 +197: ok 10230 +197: ok 10231 +197: ok 10232 +197: ok 10233 +197: ok 10234 +197: ok 10235 +197: ok 10236 +197: ok 10237 +197: ok 10238 +197: ok 10239 +197: ok 10240 +197: ok 10241 +197: ok 10242 +197: ok 10243 +197: ok 10244 +197: ok 10245 +197: ok 10246 +197: ok 10247 +197: ok 10248 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10315 +197: ok 10316 +197: ok 10317 +197: ok 10318 +197: ok 10319 +197: ok 10320 +197: ok 10321 +197: ok 10322 +197: ok 10323 +197: ok 10324 +197: ok 10325 +197: ok 10326 +197: ok 10327 +197: ok 10328 +197: ok 10329 +197: ok 10330 +197: ok 10331 +197: ok 10332 +197: ok 10333 +197: ok 10334 +197: ok 10335 +197: ok 10336 +197: ok 10337 +197: ok 10338 +197: ok 10339 +197: ok 10340 +197: ok 10341 +197: ok 10342 +197: ok 10343 +197: ok 10344 +197: ok 10345 +197: ok 10346 +197: ok 10347 +197: ok 10348 +197: ok 10349 +197: ok 10350 +197: ok 10351 +197: ok 10352 +197: ok 10353 +197: ok 10354 +197: ok 10355 +197: ok 10356 +197: ok 10357 +197: ok 10358 +197: ok 10359 +197: ok 10360 +197: ok 10361 +197: ok 10362 +197: ok 10363 +197: ok 10364 +197: ok 10365 +197: ok 10366 +197: ok 10367 +197: ok 10368 +197: ok 10369 +197: ok 10370 +197: ok 10371 +197: ok 10372 +197: ok 10373 +197: ok 10374 +197: ok 10375 +197: ok 10376 +197: ok 10377 +197: ok 10378 +197: ok 10379 +197: ok 10380 +197: ok 10381 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10448 +197: ok 10449 +197: ok 10450 +197: ok 10451 +197: ok 10452 +197: ok 10453 +197: ok 10454 +197: ok 10455 +197: ok 10456 +197: ok 10457 +197: ok 10458 +197: ok 10459 +197: ok 10460 +197: ok 10461 +197: ok 10462 +197: ok 10463 +197: ok 10464 +197: ok 10465 +197: ok 10466 +197: ok 10467 +197: ok 10468 +197: ok 10469 +197: ok 10470 +197: ok 10471 +197: ok 10472 +197: ok 10473 +197: ok 10474 +197: ok 10475 +197: ok 10476 +197: ok 10477 +197: ok 10478 +197: ok 10479 +197: ok 10480 +197: ok 10481 +197: ok 10482 +197: ok 10483 +197: ok 10484 +197: ok 10485 +197: ok 10486 +197: ok 10487 +197: ok 10488 +197: ok 10489 +197: ok 10490 +197: ok 10491 +197: ok 10492 +197: ok 10493 +197: ok 10494 +197: ok 10495 +197: ok 10496 +197: ok 10497 +197: ok 10498 +197: ok 10499 +197: ok 10500 +197: ok 10501 +197: ok 10502 +197: ok 10503 +197: ok 10504 +197: ok 10505 +197: ok 10506 +197: ok 10507 +197: ok 10508 +197: ok 10509 +197: ok 10510 +197: ok 10511 +197: ok 10512 +197: ok 10513 +197: ok 10514 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10581 +197: ok 10582 +197: ok 10583 +197: ok 10584 +197: ok 10585 +197: ok 10586 +197: ok 10587 +197: ok 10588 +197: ok 10589 +197: ok 10590 +197: ok 10591 +197: ok 10592 +197: ok 10593 +197: ok 10594 +197: ok 10595 +197: ok 10596 +197: ok 10597 +197: ok 10598 +197: ok 10599 +197: ok 10600 +197: ok 10601 +197: ok 10602 +197: ok 10603 +197: ok 10604 +197: ok 10605 +197: ok 10606 +197: ok 10607 +197: ok 10608 +197: ok 10609 +197: ok 10610 +197: ok 10611 +197: ok 10612 +197: ok 10613 +197: ok 10614 +197: ok 10615 +197: ok 10616 +197: ok 10617 +197: ok 10618 +197: ok 10619 +197: ok 10620 +197: ok 10621 +197: ok 10622 +197: ok 10623 +197: ok 10624 +197: ok 10625 +197: ok 10626 +197: ok 10627 +197: ok 10628 +197: ok 10629 +197: ok 10630 +197: ok 10631 +197: ok 10632 +197: ok 10633 +197: ok 10634 +197: ok 10635 +197: ok 10636 +197: ok 10637 +197: ok 10638 +197: ok 10639 +197: ok 10640 +197: ok 10641 +197: ok 10642 +197: ok 10643 +197: ok 10644 +197: ok 10645 +197: ok 10646 +197: ok 10647 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10714 +197: ok 10715 +197: ok 10716 +197: ok 10717 +197: ok 10718 +197: ok 10719 +197: ok 10720 +197: ok 10721 +197: ok 10722 +197: ok 10723 +197: ok 10724 +197: ok 10725 +197: ok 10726 +197: ok 10727 +197: ok 10728 +197: ok 10729 +197: ok 10730 +197: ok 10731 +197: ok 10732 +197: ok 10733 +197: ok 10734 +197: ok 10735 +197: ok 10736 +197: ok 10737 +197: ok 10738 +197: ok 10739 +197: ok 10740 +197: ok 10741 +197: ok 10742 +197: ok 10743 +197: ok 10744 +197: ok 10745 +197: ok 10746 +197: ok 10747 +197: ok 10748 +197: ok 10749 +197: ok 10750 +197: ok 10751 +197: ok 10752 +197: ok 10753 +197: ok 10754 +197: ok 10755 +197: ok 10756 +197: ok 10757 +197: ok 10758 +197: ok 10759 +197: ok 10760 +197: ok 10761 +197: ok 10762 +197: ok 10763 +197: ok 10764 +197: ok 10765 +197: ok 10766 +197: ok 10767 +197: ok 10768 +197: ok 10769 +197: ok 10770 +197: ok 10771 +197: ok 10772 +197: ok 10773 +197: ok 10774 +197: ok 10775 +197: ok 10776 +197: ok 10777 +197: ok 10778 +197: ok 10779 +197: ok 10780 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10847 +197: ok 10848 +197: ok 10849 +197: ok 10850 +197: ok 10851 +197: ok 10852 +197: ok 10853 +197: ok 10854 +197: ok 10855 +197: ok 10856 +197: ok 10857 +197: ok 10858 +197: ok 10859 +197: ok 10860 +197: ok 10861 +197: ok 10862 +197: ok 10863 +197: ok 10864 +197: ok 10865 +197: ok 10866 +197: ok 10867 +197: ok 10868 +197: ok 10869 +197: ok 10870 +197: ok 10871 +197: ok 10872 +197: ok 10873 +197: ok 10874 +197: ok 10875 +197: ok 10876 +197: ok 10877 +197: ok 10878 +197: ok 10879 +197: ok 10880 +197: ok 10881 +197: ok 10882 +197: ok 10883 +197: ok 10884 +197: ok 10885 +197: ok 10886 +197: ok 10887 +197: ok 10888 +197: ok 10889 +197: ok 10890 +197: ok 10891 +197: ok 10892 +197: ok 10893 +197: ok 10894 +197: ok 10895 +197: ok 10896 +197: ok 10897 +197: ok 10898 +197: ok 10899 +197: ok 10900 +197: ok 10901 +197: ok 10902 +197: ok 10903 +197: ok 10904 +197: ok 10905 +197: ok 10906 +197: ok 10907 +197: ok 10908 +197: ok 10909 +197: ok 10910 +197: ok 10911 +197: ok 10912 +197: ok 10913 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10980 +197: ok 10981 +197: ok 10982 +197: ok 10983 +197: ok 10984 +197: ok 10985 +197: ok 10986 +197: ok 10987 +197: ok 10988 +197: ok 10989 +197: ok 10990 +197: ok 10991 +197: ok 10992 +197: ok 10993 +197: ok 10994 +197: ok 10995 +197: ok 10996 +197: ok 10997 +197: ok 10998 +197: ok 10999 +197: ok 11000 +197: ok 11001 +197: ok 11002 +197: ok 11003 +197: ok 11004 +197: ok 11005 +197: ok 11006 +197: ok 11007 +197: ok 11008 +197: ok 11009 +197: ok 11010 +197: ok 11011 +197: ok 11012 +197: ok 11013 +197: ok 11014 +197: ok 11015 +197: ok 11016 +197: ok 11017 +197: ok 11018 +197: ok 11019 +197: ok 11020 +197: ok 11021 +197: ok 11022 +197: ok 11023 +197: ok 11024 +197: ok 11025 +197: ok 11026 +197: ok 11027 +197: ok 11028 +197: ok 11029 +197: ok 11030 +197: ok 11031 +197: ok 11032 +197: ok 11033 +197: ok 11034 +197: ok 11035 +197: ok 11036 +197: ok 11037 +197: ok 11038 +197: ok 11039 +197: ok 11040 +197: ok 11041 +197: ok 11042 +197: ok 11043 +197: ok 11044 +197: ok 11045 +197: ok 11046 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11113 +197: ok 11114 +197: ok 11115 +197: ok 11116 +197: ok 11117 +197: ok 11118 +197: ok 11119 +197: ok 11120 +197: ok 11121 +197: ok 11122 +197: ok 11123 +197: ok 11124 +197: ok 11125 +197: ok 11126 +197: ok 11127 +197: ok 11128 +197: ok 11129 +197: ok 11130 +197: ok 11131 +197: ok 11132 +197: ok 11133 +197: ok 11134 +197: ok 11135 +197: ok 11136 +197: ok 11137 +197: ok 11138 +197: ok 11139 +197: ok 11140 +197: ok 11141 +197: ok 11142 +197: ok 11143 +197: ok 11144 +197: ok 11145 +197: ok 11146 +197: ok 11147 +197: ok 11148 +197: ok 11149 +197: ok 11150 +197: ok 11151 +197: ok 11152 +197: ok 11153 +197: ok 11154 +197: ok 11155 +197: ok 11156 +197: ok 11157 +197: ok 11158 +197: ok 11159 +197: ok 11160 +197: ok 11161 +197: ok 11162 +197: ok 11163 +197: ok 11164 +197: ok 11165 +197: ok 11166 +197: ok 11167 +197: ok 11168 +197: ok 11169 +197: ok 11170 +197: ok 11171 +197: ok 11172 +197: ok 11173 +197: ok 11174 +197: ok 11175 +197: ok 11176 +197: ok 11177 +197: ok 11178 +197: ok 11179 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11246 +197: ok 11247 +197: ok 11248 +197: ok 11249 +197: ok 11250 +197: ok 11251 +197: ok 11252 +197: ok 11253 +197: ok 11254 +197: ok 11255 +197: ok 11256 +197: ok 11257 +197: ok 11258 +197: ok 11259 +197: ok 11260 +197: ok 11261 +197: ok 11262 +197: ok 11263 +197: ok 11264 +197: ok 11265 +197: ok 11266 +197: ok 11267 +197: ok 11268 +197: ok 11269 +197: ok 11270 +197: ok 11271 +197: ok 11272 +197: ok 11273 +197: ok 11274 +197: ok 11275 +197: ok 11276 +197: ok 11277 +197: ok 11278 +197: ok 11279 +197: ok 11280 +197: ok 11281 +197: ok 11282 +197: ok 11283 +197: ok 11284 +197: ok 11285 +197: ok 11286 +197: ok 11287 +197: ok 11288 +197: ok 11289 +197: ok 11290 +197: ok 11291 +197: ok 11292 +197: ok 11293 +197: ok 11294 +197: ok 11295 +197: ok 11296 +197: ok 11297 +197: ok 11298 +197: ok 11299 +197: ok 11300 +197: ok 11301 +197: ok 11302 +197: ok 11303 +197: ok 11304 +197: ok 11305 +197: ok 11306 +197: ok 11307 +197: ok 11308 +197: ok 11309 +197: ok 11310 +197: ok 11311 +197: ok 11312 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11379 +197: ok 11380 +197: ok 11381 +197: ok 11382 +197: ok 11383 +197: ok 11384 +197: ok 11385 +197: ok 11386 +197: ok 11387 +197: ok 11388 +197: ok 11389 +197: ok 11390 +197: ok 11391 +197: ok 11392 +197: ok 11393 +197: ok 11394 +197: ok 11395 +197: ok 11396 +197: ok 11397 +197: ok 11398 +197: ok 11399 +197: ok 11400 +197: ok 11401 +197: ok 11402 +197: ok 11403 +197: ok 11404 +197: ok 11405 +197: ok 11406 +197: ok 11407 +197: ok 11408 +197: ok 11409 +197: ok 11410 +197: ok 11411 +197: ok 11412 +197: ok 11413 +197: ok 11414 +197: ok 11415 +197: ok 11416 +197: ok 11417 +197: ok 11418 +197: ok 11419 +197: ok 11420 +197: ok 11421 +197: ok 11422 +197: ok 11423 +197: ok 11424 +197: ok 11425 +197: ok 11426 +197: ok 11427 +197: ok 11428 +197: ok 11429 +197: ok 11430 +197: ok 11431 +197: ok 11432 +197: ok 11433 +197: ok 11434 +197: ok 11435 +197: ok 11436 +197: ok 11437 +197: ok 11438 +197: ok 11439 +197: ok 11440 +197: ok 11441 +197: ok 11442 +197: ok 11443 +197: ok 11444 +197: ok 11445 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11512 +197: ok 11513 +197: ok 11514 +197: ok 11515 +197: ok 11516 +197: ok 11517 +197: ok 11518 +197: ok 11519 +197: ok 11520 +197: ok 11521 +197: ok 11522 +197: ok 11523 +197: ok 11524 +197: ok 11525 +197: ok 11526 +197: ok 11527 +197: ok 11528 +197: ok 11529 +197: ok 11530 +197: ok 11531 +197: ok 11532 +197: ok 11533 +197: ok 11534 +197: ok 11535 +197: ok 11536 +197: ok 11537 +197: ok 11538 +197: ok 11539 +197: ok 11540 +197: ok 11541 +197: ok 11542 +197: ok 11543 +197: ok 11544 +197: ok 11545 +197: ok 11546 +197: ok 11547 +197: ok 11548 +197: ok 11549 +197: ok 11550 +197: ok 11551 +197: ok 11552 +197: ok 11553 +197: ok 11554 +197: ok 11555 +197: ok 11556 +197: ok 11557 +197: ok 11558 +197: ok 11559 +197: ok 11560 +197: ok 11561 +197: ok 11562 +197: ok 11563 +197: ok 11564 +197: ok 11565 +197: ok 11566 +197: ok 11567 +197: ok 11568 +197: ok 11569 +197: ok 11570 +197: ok 11571 +197: ok 11572 +197: ok 11573 +197: ok 11574 +197: ok 11575 +197: ok 11576 +197: ok 11577 +197: ok 11578 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11645 +197: ok 11646 +197: ok 11647 +197: ok 11648 +197: ok 11649 +197: ok 11650 +197: ok 11651 +197: ok 11652 +197: ok 11653 +197: ok 11654 +197: ok 11655 +197: ok 11656 +197: ok 11657 +197: ok 11658 +197: ok 11659 +197: ok 11660 +197: ok 11661 +197: ok 11662 +197: ok 11663 +197: ok 11664 +197: ok 11665 +197: ok 11666 +197: ok 11667 +197: ok 11668 +197: ok 11669 +197: ok 11670 +197: ok 11671 +197: ok 11672 +197: ok 11673 +197: ok 11674 +197: ok 11675 +197: ok 11676 +197: ok 11677 +197: ok 11678 +197: ok 11679 +197: ok 11680 +197: ok 11681 +197: ok 11682 +197: ok 11683 +197: ok 11684 +197: ok 11685 +197: ok 11686 +197: ok 11687 +197: ok 11688 +197: ok 11689 +197: ok 11690 +197: ok 11691 +197: ok 11692 +197: ok 11693 +197: ok 11694 +197: ok 11695 +197: ok 11696 +197: ok 11697 +197: ok 11698 +197: ok 11699 +197: ok 11700 +197: ok 11701 +197: ok 11702 +197: ok 11703 +197: ok 11704 +197: ok 11705 +197: ok 11706 +197: ok 11707 +197: ok 11708 +197: ok 11709 +197: ok 11710 +197: ok 11711 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11778 +197: ok 11779 +197: ok 11780 +197: ok 11781 +197: ok 11782 +197: ok 11783 +197: ok 11784 +197: ok 11785 +197: ok 11786 +197: ok 11787 +197: ok 11788 +197: ok 11789 +197: ok 11790 +197: ok 11791 +197: ok 11792 +197: ok 11793 +197: ok 11794 +197: ok 11795 +197: ok 11796 +197: ok 11797 +197: ok 11798 +197: ok 11799 +197: ok 11800 +197: ok 11801 +197: ok 11802 +197: ok 11803 +197: ok 11804 +197: ok 11805 +197: ok 11806 +197: ok 11807 +197: ok 11808 +197: ok 11809 +197: ok 11810 +197: ok 11811 +197: ok 11812 +197: ok 11813 +197: ok 11814 +197: ok 11815 +197: ok 11816 +197: ok 11817 +197: ok 11818 +197: ok 11819 +197: ok 11820 +197: ok 11821 +197: ok 11822 +197: ok 11823 +197: ok 11824 +197: ok 11825 +197: ok 11826 +197: ok 11827 +197: ok 11828 +197: ok 11829 +197: ok 11830 +197: ok 11831 +197: ok 11832 +197: ok 11833 +197: ok 11834 +197: ok 11835 +197: ok 11836 +197: ok 11837 +197: ok 11838 +197: ok 11839 +197: ok 11840 +197: ok 11841 +197: ok 11842 +197: ok 11843 +197: ok 11844 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11911 +197: ok 11912 +197: ok 11913 +197: ok 11914 +197: ok 11915 +197: ok 11916 +197: ok 11917 +197: ok 11918 +197: ok 11919 +197: ok 11920 +197: ok 11921 +197: ok 11922 +197: ok 11923 +197: ok 11924 +197: ok 11925 +197: ok 11926 +197: ok 11927 +197: ok 11928 +197: ok 11929 +197: ok 11930 +197: ok 11931 +197: ok 11932 +197: ok 11933 +197: ok 11934 +197: ok 11935 +197: ok 11936 +197: ok 11937 +197: ok 11938 +197: ok 11939 +197: ok 11940 +197: ok 11941 +197: ok 11942 +197: ok 11943 +197: ok 11944 +197: ok 11945 +197: ok 11946 +197: ok 11947 +197: ok 11948 +197: ok 11949 +197: ok 11950 +197: ok 11951 +197: ok 11952 +197: ok 11953 +197: ok 11954 +197: ok 11955 +197: ok 11956 +197: ok 11957 +197: ok 11958 +197: ok 11959 +197: ok 11960 +197: ok 11961 +197: ok 11962 +197: ok 11963 +197: ok 11964 +197: ok 11965 +197: ok 11966 +197: ok 11967 +197: ok 11968 +197: ok 11969 +197: ok 11970 +197: ok 11971 +197: ok 11972 +197: ok 11973 +197: ok 11974 +197: ok 11975 +197: ok 11976 +197: ok 11977 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12044 +197: ok 12045 +197: ok 12046 +197: ok 12047 +197: ok 12048 +197: ok 12049 +197: ok 12050 +197: ok 12051 +197: ok 12052 +197: ok 12053 +197: ok 12054 +197: ok 12055 +197: ok 12056 +197: ok 12057 +197: ok 12058 +197: ok 12059 +197: ok 12060 +197: ok 12061 +197: ok 12062 +197: ok 12063 +197: ok 12064 +197: ok 12065 +197: ok 12066 +197: ok 12067 +197: ok 12068 +197: ok 12069 +197: ok 12070 +197: ok 12071 +197: ok 12072 +197: ok 12073 +197: ok 12074 +197: ok 12075 +197: ok 12076 +197: ok 12077 +197: ok 12078 +197: ok 12079 +197: ok 12080 +197: ok 12081 +197: ok 12082 +197: ok 12083 +197: ok 12084 +197: ok 12085 +197: ok 12086 +197: ok 12087 +197: ok 12088 +197: ok 12089 +197: ok 12090 +197: ok 12091 +197: ok 12092 +197: ok 12093 +197: ok 12094 +197: ok 12095 +197: ok 12096 +197: ok 12097 +197: ok 12098 +197: ok 12099 +197: ok 12100 +197: ok 12101 +197: ok 12102 +197: ok 12103 +197: ok 12104 +197: ok 12105 +197: ok 12106 +197: ok 12107 +197: ok 12108 +197: ok 12109 +197: ok 12110 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12177 +197: ok 12178 +197: ok 12179 +197: ok 12180 +197: ok 12181 +197: ok 12182 +197: ok 12183 +197: ok 12184 +197: ok 12185 +197: ok 12186 +197: ok 12187 +197: ok 12188 +197: ok 12189 +197: ok 12190 +197: ok 12191 +197: ok 12192 +197: ok 12193 +197: ok 12194 +197: ok 12195 +197: ok 12196 +197: ok 12197 +197: ok 12198 +197: ok 12199 +197: ok 12200 +197: ok 12201 +197: ok 12202 +197: ok 12203 +197: ok 12204 +197: ok 12205 +197: ok 12206 +197: ok 12207 +197: ok 12208 +197: ok 12209 +197: ok 12210 +197: ok 12211 +197: ok 12212 +197: ok 12213 +197: ok 12214 +197: ok 12215 +197: ok 12216 +197: ok 12217 +197: ok 12218 +197: ok 12219 +197: ok 12220 +197: ok 12221 +197: ok 12222 +197: ok 12223 +197: ok 12224 +197: ok 12225 +197: ok 12226 +197: ok 12227 +197: ok 12228 +197: ok 12229 +197: ok 12230 +197: ok 12231 +197: ok 12232 +197: ok 12233 +197: ok 12234 +197: ok 12235 +197: ok 12236 +197: ok 12237 +197: ok 12238 +197: ok 12239 +197: ok 12240 +197: ok 12241 +197: ok 12242 +197: ok 12243 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12310 +197: ok 12311 +197: ok 12312 +197: ok 12313 +197: ok 12314 +197: ok 12315 +197: ok 12316 +197: ok 12317 +197: ok 12318 +197: ok 12319 +197: ok 12320 +197: ok 12321 +197: ok 12322 +197: ok 12323 +197: ok 12324 +197: ok 12325 +197: ok 12326 +197: ok 12327 +197: ok 12328 +197: ok 12329 +197: ok 12330 +197: ok 12331 +197: ok 12332 +197: ok 12333 +197: ok 12334 +197: ok 12335 +197: ok 12336 +197: ok 12337 +197: ok 12338 +197: ok 12339 +197: ok 12340 +197: ok 12341 +197: ok 12342 +197: ok 12343 +197: ok 12344 +197: ok 12345 +197: ok 12346 +197: ok 12347 +197: ok 12348 +197: ok 12349 +197: ok 12350 +197: ok 12351 +197: ok 12352 +197: ok 12353 +197: ok 12354 +197: ok 12355 +197: ok 12356 +197: ok 12357 +197: ok 12358 +197: ok 12359 +197: ok 12360 +197: ok 12361 +197: ok 12362 +197: ok 12363 +197: ok 12364 +197: ok 12365 +197: ok 12366 +197: ok 12367 +197: ok 12368 +197: ok 12369 +197: ok 12370 +197: ok 12371 +197: ok 12372 +197: ok 12373 +197: ok 12374 +197: ok 12375 +197: ok 12376 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12443 +197: ok 12444 +197: ok 12445 +197: ok 12446 +197: ok 12447 +197: ok 12448 +197: ok 12449 +197: ok 12450 +197: ok 12451 +197: ok 12452 +197: ok 12453 +197: ok 12454 +197: ok 12455 +197: ok 12456 +197: ok 12457 +197: ok 12458 +197: ok 12459 +197: ok 12460 +197: ok 12461 +197: ok 12462 +197: ok 12463 +197: ok 12464 +197: ok 12465 +197: ok 12466 +197: ok 12467 +197: ok 12468 +197: ok 12469 +197: ok 12470 +197: ok 12471 +197: ok 12472 +197: ok 12473 +197: ok 12474 +197: ok 12475 +197: ok 12476 +197: ok 12477 +197: ok 12478 +197: ok 12479 +197: ok 12480 +197: ok 12481 +197: ok 12482 +197: ok 12483 +197: ok 12484 +197: ok 12485 +197: ok 12486 +197: ok 12487 +197: ok 12488 +197: ok 12489 +197: ok 12490 +197: ok 12491 +197: ok 12492 +197: ok 12493 +197: ok 12494 +197: ok 12495 +197: ok 12496 +197: ok 12497 +197: ok 12498 +197: ok 12499 +197: ok 12500 +197: ok 12501 +197: ok 12502 +197: ok 12503 +197: ok 12504 +197: ok 12505 +197: ok 12506 +197: ok 12507 +197: ok 12508 +197: ok 12509 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12576 +197: ok 12577 +197: ok 12578 +197: ok 12579 +197: ok 12580 +197: ok 12581 +197: ok 12582 +197: ok 12583 +197: ok 12584 +197: ok 12585 +197: ok 12586 +197: ok 12587 +197: ok 12588 +197: ok 12589 +197: ok 12590 +197: ok 12591 +197: ok 12592 +197: ok 12593 +197: ok 12594 +197: ok 12595 +197: ok 12596 +197: ok 12597 +197: ok 12598 +197: ok 12599 +197: ok 12600 +197: ok 12601 +197: ok 12602 +197: ok 12603 +197: ok 12604 +197: ok 12605 +197: ok 12606 +197: ok 12607 +197: ok 12608 +197: ok 12609 +197: ok 12610 +197: ok 12611 +197: ok 12612 +197: ok 12613 +197: ok 12614 +197: ok 12615 +197: ok 12616 +197: ok 12617 +197: ok 12618 +197: ok 12619 +197: ok 12620 +197: ok 12621 +197: ok 12622 +197: ok 12623 +197: ok 12624 +197: ok 12625 +197: ok 12626 +197: ok 12627 +197: ok 12628 +197: ok 12629 +197: ok 12630 +197: ok 12631 +197: ok 12632 +197: ok 12633 +197: ok 12634 +197: ok 12635 +197: ok 12636 +197: ok 12637 +197: ok 12638 +197: ok 12639 +197: ok 12640 +197: ok 12641 +197: ok 12642 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12709 +197: ok 12710 +197: ok 12711 +197: ok 12712 +197: ok 12713 +197: ok 12714 +197: ok 12715 +197: ok 12716 +197: ok 12717 +197: ok 12718 +197: ok 12719 +197: ok 12720 +197: ok 12721 +197: ok 12722 +197: ok 12723 +197: ok 12724 +197: ok 12725 +197: ok 12726 +197: ok 12727 +197: ok 12728 +197: ok 12729 +197: ok 12730 +197: ok 12731 +197: ok 12732 +197: ok 12733 +197: ok 12734 +197: ok 12735 +197: ok 12736 +197: ok 12737 +197: ok 12738 +197: ok 12739 +197: ok 12740 +197: ok 12741 +197: ok 12742 +197: ok 12743 +197: ok 12744 +197: ok 12745 +197: ok 12746 +197: ok 12747 +197: ok 12748 +197: ok 12749 +197: ok 12750 +197: ok 12751 +197: ok 12752 +197: ok 12753 +197: ok 12754 +197: ok 12755 +197: ok 12756 +197: ok 12757 +197: ok 12758 +197: ok 12759 +197: ok 12760 +197: ok 12761 +197: ok 12762 +197: ok 12763 +197: ok 12764 +197: ok 12765 +197: ok 12766 +197: ok 12767 +197: ok 12768 +197: ok 12769 +197: ok 12770 +197: ok 12771 +197: ok 12772 +197: ok 12773 +197: ok 12774 +197: ok 12775 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12842 +197: ok 12843 +197: ok 12844 +197: ok 12845 +197: ok 12846 +197: ok 12847 +197: ok 12848 +197: ok 12849 +197: ok 12850 +197: ok 12851 +197: ok 12852 +197: ok 12853 +197: ok 12854 +197: ok 12855 +197: ok 12856 +197: ok 12857 +197: ok 12858 +197: ok 12859 +197: ok 12860 +197: ok 12861 +197: ok 12862 +197: ok 12863 +197: ok 12864 +197: ok 12865 +197: ok 12866 +197: ok 12867 +197: ok 12868 +197: ok 12869 +197: ok 12870 +197: ok 12871 +197: ok 12872 +197: ok 12873 +197: ok 12874 +197: ok 12875 +197: ok 12876 +197: ok 12877 +197: ok 12878 +197: ok 12879 +197: ok 12880 +197: ok 12881 +197: ok 12882 +197: ok 12883 +197: ok 12884 +197: ok 12885 +197: ok 12886 +197: ok 12887 +197: ok 12888 +197: ok 12889 +197: ok 12890 +197: ok 12891 +197: ok 12892 +197: ok 12893 +197: ok 12894 +197: ok 12895 +197: ok 12896 +197: ok 12897 +197: ok 12898 +197: ok 12899 +197: ok 12900 +197: ok 12901 +197: ok 12902 +197: ok 12903 +197: ok 12904 +197: ok 12905 +197: ok 12906 +197: ok 12907 +197: ok 12908 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12975 +197: ok 12976 +197: ok 12977 +197: ok 12978 +197: ok 12979 +197: ok 12980 +197: ok 12981 +197: ok 12982 +197: ok 12983 +197: ok 12984 +197: ok 12985 +197: ok 12986 +197: ok 12987 +197: ok 12988 +197: ok 12989 +197: ok 12990 +197: ok 12991 +197: ok 12992 +197: ok 12993 +197: ok 12994 +197: ok 12995 +197: ok 12996 +197: ok 12997 +197: ok 12998 +197: ok 12999 +197: ok 13000 +197: ok 13001 +197: ok 13002 +197: ok 13003 +197: ok 13004 +197: ok 13005 +197: ok 13006 +197: ok 13007 +197: ok 13008 +197: ok 13009 +197: ok 13010 +197: ok 13011 +197: ok 13012 +197: ok 13013 +197: ok 13014 +197: ok 13015 +197: ok 13016 +197: ok 13017 +197: ok 13018 +197: ok 13019 +197: ok 13020 +197: ok 13021 +197: ok 13022 +197: ok 13023 +197: ok 13024 +197: ok 13025 +197: ok 13026 +197: ok 13027 +197: ok 13028 +197: ok 13029 +197: ok 13030 +197: ok 13031 +197: ok 13032 +197: ok 13033 +197: ok 13034 +197: ok 13035 +197: ok 13036 +197: ok 13037 +197: ok 13038 +197: ok 13039 +197: ok 13040 +197: ok 13041 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13108 +197: ok 13109 +197: ok 13110 +197: ok 13111 +197: ok 13112 +197: ok 13113 +197: ok 13114 +197: ok 13115 +197: ok 13116 +197: ok 13117 +197: ok 13118 +197: ok 13119 +197: ok 13120 +197: ok 13121 +197: ok 13122 +197: ok 13123 +197: ok 13124 +197: ok 13125 +197: ok 13126 +197: ok 13127 +197: ok 13128 +197: ok 13129 +197: ok 13130 +197: ok 13131 +197: ok 13132 +197: ok 13133 +197: ok 13134 +197: ok 13135 +197: ok 13136 +197: ok 13137 +197: ok 13138 +197: ok 13139 +197: ok 13140 +197: ok 13141 +197: ok 13142 +197: ok 13143 +197: ok 13144 +197: ok 13145 +197: ok 13146 +197: ok 13147 +197: ok 13148 +197: ok 13149 +197: ok 13150 +197: ok 13151 +197: ok 13152 +197: ok 13153 +197: ok 13154 +197: ok 13155 +197: ok 13156 +197: ok 13157 +197: ok 13158 +197: ok 13159 +197: ok 13160 +197: ok 13161 +197: ok 13162 +197: ok 13163 +197: ok 13164 +197: ok 13165 +197: ok 13166 +197: ok 13167 +197: ok 13168 +197: ok 13169 +197: ok 13170 +197: ok 13171 +197: ok 13172 +197: ok 13173 +197: ok 13174 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14305 +197: ok 14306 +197: ok 14307 +197: ok 14308 +197: ok 14309 +197: ok 14310 +197: ok 14311 +197: ok 14312 +197: ok 14313 +197: ok 14314 +197: ok 14315 +197: ok 14316 +197: ok 14317 +197: ok 14318 +197: ok 14319 +197: ok 14320 +197: ok 14321 +197: ok 14322 +197: ok 14323 +197: ok 14324 +197: ok 14325 +197: ok 14326 +197: ok 14327 +197: ok 14328 +197: ok 14329 +197: ok 14330 +197: ok 14331 +197: ok 14332 +197: ok 14333 +197: ok 14334 +197: ok 14335 +197: ok 14336 +197: ok 14337 +197: ok 14338 +197: ok 14339 +197: ok 14340 +197: ok 14341 +197: ok 14342 +197: ok 14343 +197: ok 14344 +197: ok 14345 +197: ok 14346 +197: ok 14347 +197: ok 14348 +197: ok 14349 +197: ok 14350 +197: ok 14351 +197: ok 14352 +197: ok 14353 +197: ok 14354 +197: ok 14355 +197: ok 14356 +197: ok 14357 +197: ok 14358 +197: ok 14359 +197: ok 14360 +197: ok 14361 +197: ok 14362 +197: ok 14363 +197: ok 14364 +197: ok 14365 +197: ok 14366 +197: ok 14367 +197: ok 14368 +197: ok 14369 +197: ok 14370 +197: ok 14371 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15502 +197: ok 15503 +197: ok 15504 +197: ok 15505 +197: ok 15506 +197: ok 15507 +197: ok 15508 +197: ok 15509 +197: ok 15510 +197: ok 15511 +197: ok 15512 +197: ok 15513 +197: ok 15514 +197: ok 15515 +197: ok 15516 +197: ok 15517 +197: ok 15518 +197: ok 15519 +197: ok 15520 +197: ok 15521 +197: ok 15522 +197: ok 15523 +197: ok 15524 +197: ok 15525 +197: ok 15526 +197: ok 15527 +197: ok 15528 +197: ok 15529 +197: ok 15530 +197: ok 15531 +197: ok 15532 +197: ok 15533 +197: ok 15534 +197: ok 15535 +197: ok 15536 +197: ok 15537 +197: ok 15538 +197: ok 15539 +197: ok 15540 +197: ok 15541 +197: ok 15542 +197: ok 15543 +197: ok 15544 +197: ok 15545 +197: ok 15546 +197: ok 15547 +197: ok 15548 +197: ok 15549 +197: ok 15550 +197: ok 15551 +197: ok 15552 +197: ok 15553 +197: ok 15554 +197: ok 15555 +197: ok 15556 +197: ok 15557 +197: ok 15558 +197: ok 15559 +197: ok 15560 +197: ok 15561 +197: ok 15562 +197: ok 15563 +197: ok 15564 +197: ok 15565 +197: ok 15566 +197: ok 15567 +197: ok 15568 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15635 +197: ok 15636 +197: ok 15637 +197: ok 15638 +197: ok 15639 +197: ok 15640 +197: ok 15641 +197: ok 15642 +197: ok 15643 +197: ok 15644 +197: ok 15645 +197: ok 15646 +197: ok 15647 +197: ok 15648 +197: ok 15649 +197: ok 15650 +197: ok 15651 +197: ok 15652 +197: ok 15653 +197: ok 15654 +197: ok 15655 +197: ok 15656 +197: ok 15657 +197: ok 15658 +197: ok 15659 +197: ok 15660 +197: ok 15661 +197: ok 15662 +197: ok 15663 +197: ok 15664 +197: ok 15665 +197: ok 15666 +197: ok 15667 +197: ok 15668 +197: ok 15669 +197: ok 15670 +197: ok 15671 +197: ok 15672 +197: ok 15673 +197: ok 15674 +197: ok 15675 +197: ok 15676 +197: ok 15677 +197: ok 15678 +197: ok 15679 +197: ok 15680 +197: ok 15681 +197: ok 15682 +197: ok 15683 +197: ok 15684 +197: ok 15685 +197: ok 15686 +197: ok 15687 +197: ok 15688 +197: ok 15689 +197: ok 15690 +197: ok 15691 +197: ok 15692 +197: ok 15693 +197: ok 15694 +197: ok 15695 +197: ok 15696 +197: ok 15697 +197: ok 15698 +197: ok 15699 +197: ok 15700 +197: ok 15701 +197: ok 15702 +197: ok 15703 +197: ok 15704 +197: ok 15705 +197: ok 15706 +197: ok 15707 +197: ok 15708 +197: ok 15709 +197: ok 15710 +197: ok 15711 +197: ok 15712 +197: ok 15713 +197: ok 15714 +197: ok 15715 +197: ok 15716 +197: ok 15717 +197: ok 15718 +197: ok 15719 +197: ok 15720 +197: ok 15721 +197: ok 15722 +197: ok 15723 +197: ok 15724 +197: ok 15725 +197: ok 15726 +197: ok 15727 +197: ok 15728 +197: ok 15729 +197: ok 15730 +197: ok 15731 +197: ok 15732 +197: ok 15733 +197: ok 15734 +197: ok 15735 +197: ok 15736 +197: ok 15737 +197: ok 15738 +197: ok 15739 +197: ok 15740 +197: ok 15741 +197: ok 15742 +197: ok 15743 +197: ok 15744 +197: ok 15745 +197: ok 15746 +197: ok 15747 +197: ok 15748 +197: ok 15749 +197: ok 15750 +197: ok 15751 +197: ok 15752 +197: ok 15753 +197: ok 15754 +197: ok 15755 +197: ok 15756 +197: ok 15757 +197: ok 15758 +197: ok 15759 +197: ok 15760 +197: ok 15761 +197: ok 15762 +197: ok 15763 +197: ok 15764 +197: ok 15765 +197: ok 15766 +197: ok 15767 +197: ok 15768 +197: ok 15769 +197: ok 15770 +197: ok 15771 +197: ok 15772 +197: ok 15773 +197: ok 15774 +197: ok 15775 +197: ok 15776 +197: ok 15777 +197: ok 15778 +197: ok 15779 +197: ok 15780 +197: ok 15781 +197: ok 15782 +197: ok 15783 +197: ok 15784 +197: ok 15785 +197: ok 15786 +197: ok 15787 +197: ok 15788 +197: ok 15789 +197: ok 15790 +197: ok 15791 +197: ok 15792 +197: ok 15793 +197: ok 15794 +197: ok 15795 +197: ok 15796 +197: ok 15797 +197: ok 15798 +197: ok 15799 +197: ok 15800 +197: ok 15801 +197: ok 15802 +197: ok 15803 +197: ok 15804 +197: ok 15805 +197: ok 15806 +197: ok 15807 +197: ok 15808 +197: ok 15809 +197: ok 15810 +197: ok 15811 +197: ok 15812 +197: ok 15813 +197: ok 15814 +197: ok 15815 +197: ok 15816 +197: ok 15817 +197: ok 15818 +197: ok 15819 +197: ok 15820 +197: ok 15821 +197: ok 15822 +197: ok 15823 +197: ok 15824 +197: ok 15825 +197: ok 15826 +197: ok 15827 +197: ok 15828 +197: ok 15829 +197: ok 15830 +197: ok 15831 +197: ok 15832 +197: ok 15833 +197: ok 15834 +197: ok 15835 +197: ok 15836 +197: ok 15837 +197: ok 15838 +197: ok 15839 +197: ok 15840 +197: ok 15841 +197: ok 15842 +197: ok 15843 +197: ok 15844 +197: ok 15845 +197: ok 15846 +197: ok 15847 +197: ok 15848 +197: ok 15849 +197: ok 15850 +197: ok 15851 +197: ok 15852 +197: ok 15853 +197: ok 15854 +197: ok 15855 +197: ok 15856 +197: ok 15857 +197: ok 15858 +197: ok 15859 +197: ok 15860 +197: ok 15861 +197: ok 15862 +197: ok 15863 +197: ok 15864 +197: ok 15865 +197: ok 15866 +197: ok 15867 +197: ok 15868 +197: ok 15869 +197: ok 15870 +197: ok 15871 +197: ok 15872 +197: ok 15873 +197: ok 15874 +197: ok 15875 +197: ok 15876 +197: ok 15877 +197: ok 15878 +197: ok 15879 +197: ok 15880 +197: ok 15881 +197: ok 15882 +197: ok 15883 +197: ok 15884 +197: ok 15885 +197: ok 15886 +197: ok 15887 +197: ok 15888 +197: ok 15889 +197: ok 15890 +197: ok 15891 +197: ok 15892 +197: ok 15893 +197: ok 15894 +197: ok 15895 +197: ok 15896 +197: ok 15897 +197: ok 15898 +197: ok 15899 +197: ok 15900 +197: ok 15901 +197: ok 15902 +197: ok 15903 +197: ok 15904 +197: ok 15905 +197: ok 15906 +197: ok 15907 +197: ok 15908 +197: ok 15909 +197: ok 15910 +197: ok 15911 +197: ok 15912 +197: ok 15913 +197: ok 15914 +197: ok 15915 +197: ok 15916 +197: ok 15917 +197: ok 15918 +197: ok 15919 +197: ok 15920 +197: ok 15921 +197: ok 15922 +197: ok 15923 +197: ok 15924 +197: ok 15925 +197: ok 15926 +197: ok 15927 +197: ok 15928 +197: ok 15929 +197: ok 15930 +197: ok 15931 +197: ok 15932 +197: ok 15933 +197: ok 15934 +197: ok 15935 +197: ok 15936 +197: ok 15937 +197: ok 15938 +197: ok 15939 +197: ok 15940 +197: ok 15941 +197: ok 15942 +197: ok 15943 +197: ok 15944 +197: ok 15945 +197: ok 15946 +197: ok 15947 +197: ok 15948 +197: ok 15949 +197: ok 15950 +197: ok 15951 +197: ok 15952 +197: ok 15953 +197: ok 15954 +197: ok 15955 +197: ok 15956 +197: ok 15957 +197: ok 15958 +197: ok 15959 +197: ok 15960 +197: ok 15961 +197: ok 15962 +197: ok 15963 +197: ok 15964 +197: ok 15965 +197: ok 15966 +197: ok 15967 +197: ok 15968 +197: ok 15969 +197: ok 15970 +197: ok 15971 +197: ok 15972 +197: ok 15973 +197: ok 15974 +197: ok 15975 +197: ok 15976 +197: ok 15977 +197: ok 15978 +197: ok 15979 +197: ok 15980 +197: ok 15981 +197: ok 15982 +197: ok 15983 +197: ok 15984 +197: ok 15985 +197: ok 15986 +197: ok 15987 +197: ok 15988 +197: ok 15989 +197: ok 15990 +197: ok 15991 +197: ok 15992 +197: ok 15993 +197: ok 15994 +197: ok 15995 +197: ok 15996 +197: ok 15997 +197: ok 15998 +197: ok 15999 +197: ok 16000 +197: # math: passed testEigenvectors +197: 1..16000 +197: # math: all tests are successful +182/229 Test #200: test_pdbreadfile_2 ............... Passed 0.25 sec +205: ok 1966 # ring membership passed +205: ok 1967 # correct SSSR count +205: ok 1968 # ring membership passed +205: ok 1969 # correct SSSR count +205: ok 1970 # ring membership passed +205: ok 1971 # correct ring bond data +205: ok 1972 # correct ring bond data +205: ok 1973 # correct ring bond data +205: ok 1974 # correct ring bond data +205: ok 1975 # correct ring bond data +205: ok 1976 # correct ring bond data +205: ok 1977 # correct ring bond data +205: ok 1978 # correct ring bond data +205: ok 1979 # correct ring bond data +205: ok 1980 # correct ring bond data +205: ok 1981 # correct ring bond data +205: ok 1982 # correct ring bond data +205: ok 1983 # correct ring bond data +205: ok 1984 # correct ring bond data +205: ok 1985 # correct ring bond data +205: ok 1986 # correct ring bond data +205: ok 1987 # correct ring bond data +205: ok 1988 # correct ring bond data +205: ok 1989 # correct ring bond data +205: ok 1990 # SSSR size matches reference +205: ok 1991 # correct SSSR count +205: ok 1992 # ring membership passed +205: ok 1993 # correct SSSR count +205: ok 1994 # ring membership passed +205: ok 1995 # correct SSSR count +205: ok 1996 # ring membership passed +205: ok 1997 # correct SSSR count +205: ok 1998 # ring membership passed +205: ok 1999 # correct SSSR count +205: ok 2000 # ring membership passed +205: ok 2001 # correct SSSR count +205: ok 2002 # ring membership passed +205: ok 2003 # correct SSSR count +205: ok 2004 # ring membership passed +205: ok 2005 # correct SSSR count +205: ok 2006 # ring membership passed +205: ok 2007 # correct SSSR count +205: ok 2008 # ring membership passed +205: ok 2009 # correct SSSR count +205: ok 2010 # ring membership passed +205: ok 2011 # correct SSSR count +205: ok 2012 # ring membership passed +205: ok 2013 # correct SSSR count +205: ok 2014 # ring membership passed +205: ok 2015 # correct SSSR count +205: ok 2016 # ring membership passed +205: ok 2017 # correct SSSR count +205: ok 2018 # ring membership passed +205: ok 2019 # correct SSSR count +205: ok 2020 # ring membership passed +205: ok 2021 # correct SSSR count +205: ok 2022 # ring membership passed +205: ok 2023 # correct SSSR count +205: ok 2024 # ring membership passed +205: ok 2025 # correct SSSR count +205: ok 2026 # ring membership passed +205: ok 2027 # correct ring bond data +205: ok 2028 # correct ring bond data +205: ok 2029 # correct ring bond data +205: ok 2030 # correct ring bond data +205: ok 2031 # correct ring bond data +205: ok 2032 # correct ring bond data +205: ok 2033 # correct ring bond data +205: ok 2034 # correct ring bond data +205: ok 2035 # correct ring bond data +205: ok 2036 # correct ring bond data +205: ok 2037 # correct ring bond data +205: ok 2038 # correct ring bond data +205: ok 2039 # correct ring bond data +205: ok 2040 # correct ring bond data +205: ok 2041 # correct ring bond data +205: ok 2042 # correct ring bond data +205: ok 2043 # correct ring bond data +205: ok 2044 # correct ring bond data +205: ok 2045 # correct ring bond data +205: ok 2046 # SSSR size matches reference +205: ok 2047 # correct SSSR count +205: ok 2048 # ring membership passed +205: ok 2049 # correct SSSR count +205: ok 2050 # ring membership passed +205: ok 2051 # correct SSSR count +205: ok 2052 # ring membership passed +205: ok 2053 # correct SSSR count +205: ok 2054 # ring membership passed +205: ok 2055 # correct SSSR count +205: ok 2056 # ring membership passed +205: ok 2057 # correct SSSR count +205: ok 2058 # ring membership passed +205: ok 2059 # correct SSSR count +205: ok 2060 # ring membership passed +205: ok 2061 # correct SSSR count +205: ok 2062 # ring membership passed +205: ok 2063 # correct SSSR count +205: ok 2064 # ring membership passed +205: ok 2065 # correct SSSR count +205: ok 2066 # ring membership passed +205: ok 2067 # correct SSSR count +205: ok 2068 # ring membership passed +205: ok 2069 # correct SSSR count +205: ok 2070 # ring membership passed +205: ok 2071 # correct SSSR count +205: ok 2072 # ring membership passed +205: ok 2073 # correct SSSR count +205: ok 2074 # ring membership passed +205: ok 2075 # correct SSSR count +205: ok 2076 # ring membership passed +205: ok 2077 # correct SSSR count +205: ok 2078 # ring membership passed +205: ok 2079 # correct SSSR count +205: ok 2080 # ring membership passed +205: ok 2081 # correct ring bond data +205: ok 2082 # correct ring bond data +205: ok 2083 # correct ring bond data +205: ok 2084 # correct ring bond data +205: ok 2085 # correct ring bond data +205: ok 2086 # correct ring bond data +205: ok 2087 # correct ring bond data +205: ok 2088 # correct ring bond data +205: ok 2089 # correct ring bond data +205: ok 2090 # correct ring bond data +205: ok 2091 # correct ring bond data +205: ok 2092 # correct ring bond data +205: ok 2093 # correct ring bond data +205: ok 2094 # correct ring bond data +205: ok 2095 # correct ring bond data +205: ok 2096 # correct ring bond data +205: ok 2097 # correct ring bond data +205: ok 2098 # correct ring bond data +205: ok 2099 # correct ring bond data +205: ok 2100 # correct ring bond data +205: ok 2101 # correct ring bond data +205: ok 2102 # correct ring bond data +205: ok 2103 # correct ring bond data +205: ok 2104 # correct ring bond data +205: ok 2105 # correct ring bond data +205: ok 2106 # correct ring bond data +205: ok 2107 # correct ring bond data +205: ok 2108 # SSSR size matches reference +205: ok 2109 # correct SSSR count +205: ok 2110 # ring membership passed +205: ok 2111 # correct SSSR count +205: ok 2112 # ring membership passed +205: ok 2113 # correct SSSR count +205: ok 2114 # ring membership passed +205: ok 2115 # correct SSSR count +205: ok 2116 # ring membership passed +205: ok 2117 # correct SSSR count +205: ok 2118 # ring membership passed +205: ok 2119 # correct SSSR count +205: ok 2120 # ring membership passed +205: ok 2121 # correct SSSR count +205: ok 2122 # ring membership passed +205: ok 2123 # correct SSSR count +205: ok 2124 # ring membership passed +205: ok 2125 # correct SSSR count +205: ok 2126 # ring membership passed +205: ok 2127 # correct SSSR count +205: ok 2128 # ring membership passed +205: ok 2129 # correct SSSR count +205: ok 2130 # ring membership passed +205: ok 2131 # correct SSSR count +205: ok 2132 # ring membership passed +205: ok 2133 # correct SSSR count +205: ok 2134 # ring membership passed +205: ok 2135 # correct SSSR count +205: ok 2136 # ring membership passed +205: ok 2137 # correct SSSR count +205: ok 2138 # ring membership passed +205: ok 2139 # correct SSSR count +205: ok 2140 # ring membership passed +205: ok 2141 # correct SSSR count +205: ok 2142 # ring membership passed +205: ok 2143 # correct SSSR count +205: ok 2144 # ring membership passed +205: ok 2145 # correct SSSR count +205: ok 2146 # ring membership passed +205: ok 2147 # correct SSSR count +205: ok 2148 # ring membership passed +205: ok 2149 # correct SSSR count +205: ok 2150 # ring membership passed +205: ok 2151 # correct SSSR count +205: ok 2152 # ring membership passed +205: ok 2153 # correct SSSR count +205: ok 2154 # ring membership passed +205: ok 2155 # correct SSSR count +205: ok 2156 # ring membership passed +205: ok 2157 # correct SSSR count +205: ok 2158 # ring membership passed +205: ok 2159 # correct SSSR count +205: ok 2160 # ring membership passed +205: ok 2161 # correct ring bond data +205: ok 2162 # correct ring bond data +205: ok 2163 # correct ring bond data +205: ok 2164 # correct ring bond data +205: ok 2165 # correct ring bond data +205: ok 2166 # correct ring bond data +205: ok 2167 # correct ring bond data +205: ok 2168 # correct ring bond data +205: ok 2169 # correct ring bond data +205: ok 2170 # correct ring bond data +205: ok 2171 # correct ring bond data +205: ok 2172 # correct ring bond data +205: ok 2173 # correct ring bond data +205: ok 2174 # correct ring bond data +205: ok 2175 # correct ring bond data +205: ok 2176 # correct ring bond data +205: ok 2177 # correct ring bond data +205: ok 2178 # correct ring bond data +205: ok 2179 # correct ring bond data +205: ok 2180 # correct ring bond data +205: ok 2181 # SSSR size matches reference +205: ok 2182 # correct SSSR count +205: ok 2183 # ring membership passed +205: ok 2184 # correct SSSR count +205: ok 2185 # ring membership passed +205: ok 2186 # correct SSSR count +205: ok 2187 # ring membership passed +205: ok 2188 # correct SSSR count +205: ok 2189 # ring membership passed +205: ok 2190 # correct SSSR count +205: ok 2191 # ring membership passed +205: ok 2192 # correct SSSR count +205: ok 2193 # ring membership passed +205: ok 2194 # correct SSSR count +205: ok 2195 # ring membership passed +205: ok 2196 # correct SSSR count +205: ok 2197 # ring membership passed +205: ok 2198 # correct SSSR count +205: ok 2199 # ring membership passed +205: ok 2200 # correct SSSR count +205: ok 2201 # ring membership passed +205: ok 2202 # correct SSSR count +205: ok 2203 # ring membership passed +205: ok 2204 # correct SSSR count +205: ok 2205 # ring membership passed +205: ok 2206 # correct SSSR count +205: ok 2207 # ring membership passed +205: ok 2208 # correct SSSR count +205: ok 2209 # ring membership passed +205: ok 2210 # correct SSSR count +205: ok 2211 # ring membership passed +205: ok 2212 # correct SSSR count +205: ok 2213 # ring membership passed +205: ok 2214 # correct SSSR count +205: ok 2215 # ring membership passed +205: ok 2216 # correct SSSR count +205: ok 2217 # ring membership passed +205: ok 2218 # correct SSSR count +205: ok 2219 # ring membership passed +205: ok 2220 # correct ring bond data +205: ok 2221 # correct ring bond data +205: ok 2222 # correct ring bond data +205: ok 2223 # correct ring bond data +205: ok 2224 # correct ring bond data +205: ok 2225 # correct ring bond data +205: ok 2226 # correct ring bond data +205: ok 2227 # correct ring bond data +205: ok 2228 # correct ring bond data +205: ok 2229 # correct ring bond data +205: ok 2230 # correct ring bond data +205: ok 2231 # correct ring bond data +205: ok 2232 # correct ring bond data +205: ok 2233 # correct ring bond data +205: ok 2234 # correct ring bond data +205: ok 2235 # correct ring bond data +205: ok 2236 # correct ring bond data +205: ok 2237 # correct ring bond data +205: ok 2238 # correct ring bond data +205: ok 2239 # correct ring bond data +205: ok 2240 # SSSR size matches reference +205: ok 2241 # correct SSSR count +205: ok 2242 # ring membership passed +205: ok 2243 # correct SSSR count +205: ok 2244 # ring membership passed +205: ok 2245 # correct SSSR count +205: ok 2246 # ring membership passed +205: ok 2247 # correct SSSR count +205: ok 2248 # ring membership passed +205: ok 2249 # correct SSSR count +205: ok 2250 # ring membership passed +205: ok 2251 # correct SSSR count +205: ok 2252 # ring membership passed +205: ok 2253 # correct SSSR count +205: ok 2254 # ring membership passed +205: ok 2255 # correct SSSR count +205: ok 2256 # ring membership passed +205: ok 2257 # correct SSSR count +205: ok 2258 # ring membership passed +205: ok 2259 # correct SSSR count +205: ok 2260 # ring membership passed +205: ok 2261 # correct SSSR count +205: ok 2262 # ring membership passed +205: ok 2263 # correct SSSR count +205: ok 2264 # ring membership passed +205: ok 2265 # correct SSSR count +205: ok 2266 # ring membership passed +205: ok 2267 # correct SSSR count +205: ok 2268 # ring membership passed +205: ok 2269 # correct SSSR count +205: ok 2270 # ring membership passed +205: ok 2271 # correct SSSR count +205: ok 2272 # ring membership passed +205: ok 2273 # correct SSSR count +205: ok 2274 # ring membership passed +205: ok 2275 # correct SSSR count +205: ok 2276 # ring membership passed +205: ok 2277 # correct SSSR count +205: ok 2278 # ring membership passed +205: ok 2279 # correct ring bond data +205: ok 2280 # correct ring bond data +205: ok 2281 # correct ring bond data +205: ok 2282 # correct ring bond data +205: ok 2283 # correct ring bond data +205: ok 2284 # correct ring bond data +205: ok 2285 # correct ring bond data +205: ok 2286 # correct ring bond data +205: ok 2287 # correct ring bond data +205: ok 2288 # correct ring bond data +205: ok 2289 # correct ring bond data +205: ok 2290 # correct ring bond data +205: ok 2291 # correct ring bond data +205: ok 2292 # correct ring bond data +205: ok 2293 # correct ring bond data +205: ok 2294 # correct ring bond data +205: ok 2295 # correct ring bond data +205: ok 2296 # correct ring bond data +205: ok 2297 # correct ring bond data +205: ok 2298 # SSSR size matches reference +205: ok 2299 # correct SSSR count +205: ok 2300 # ring membership passed +205: ok 2301 # correct SSSR count +205: ok 2302 # ring membership passed +205: ok 2303 # correct SSSR count +205: ok 2304 # ring membership passed +205: ok 2305 # correct SSSR count +205: ok 2306 # ring membership passed +205: ok 2307 # correct SSSR count +205: ok 2308 # ring membership passed +205: ok 2309 # correct SSSR count +205: ok 2310 # ring membership passed +205: ok 2311 # correct SSSR count +205: ok 2312 # ring membership passed +205: ok 2313 # correct SSSR count +205: ok 2314 # ring membership passed +205: ok 2315 # correct SSSR count +205: ok 2316 # ring membership passed +205: ok 2317 # correct SSSR count +205: ok 2318 # ring membership passed +205: ok 2319 # correct SSSR count +205: ok 2320 # ring membership passed +205: ok 2321 # correct SSSR count +205: ok 2322 # ring membership passed +205: ok 2323 # correct SSSR count +205: ok 2324 # ring membership passed +205: ok 2325 # correct SSSR count +205: ok 2326 # ring membership passed +205: ok 2327 # correct SSSR count +205: ok 2328 # ring membership passed +205: ok 2329 # correct SSSR count +205: ok 2330 # ring membership passed +205: ok 2331 # correct SSSR count +205: ok 2332 # ring membership passed +205: ok 2333 # correct SSSR count +205: ok 2334 # ring membership passed +205: ok 2335 # correct ring bond data +205: ok 2336 # correct ring bond data +205: ok 2337 # correct ring bond data +205: ok 2338 # correct ring bond data +205: ok 2339 # correct ring bond data +205: ok 2340 # correct ring bond data +205: ok 2341 # correct ring bond data +205: ok 2342 # correct ring bond data +205: ok 2343 # correct ring bond data +205: ok 2344 # correct ring bond data +205: ok 2345 # correct ring bond data +205: ok 2346 # correct ring bond data +205: ok 2347 # correct ring bond data +205: ok 2348 # correct ring bond data +205: ok 2349 # correct ring bond data +205: ok 2350 # correct ring bond data +205: ok 2351 # SSSR size matches reference +205: ok 2352 # correct SSSR count +205: ok 2353 # ring membership passed +205: ok 2354 # correct SSSR count +205: ok 2355 # ring membership passed +205: ok 2356 # correct SSSR count +205: ok 2357 # ring membership passed +205: ok 2358 # correct SSSR count +205: ok 2359 # ring membership passed +205: ok 2360 # correct SSSR count +205: ok 2361 # ring membership passed +205: ok 2362 # correct SSSR count +205: ok 2363 # ring membership passed +205: ok 2364 # correct SSSR count +205: ok 2365 # ring membership passed +205: ok 2366 # correct SSSR count +205: ok 2367 # ring membership passed +205: ok 2368 # correct SSSR count +205: ok 2369 # ring membership passed +205: ok 2370 # correct SSSR count +205: ok 2371 # ring membership passed +205: ok 2372 # correct SSSR count +205: ok 2373 # ring membership passed +205: ok 2374 # correct SSSR count +205: ok 2375 # ring membership passed +205: ok 2376 # correct SSSR count +205: ok 2377 # ring membership passed +205: ok 2378 # correct SSSR count +205: ok 2379 # ring membership passed +205: ok 2380 # correct SSSR count +205: ok 2381 # ring membership passed +205: ok 2382 # correct ring bond data +205: ok 2383 # correct ring bond data +205: ok 2384 # correct ring bond data +205: ok 2385 # correct ring bond data +205: ok 2386 # correct ring bond data +205: ok 2387 # correct ring bond data +205: ok 2388 # correct ring bond data +205: ok 2389 # correct ring bond data +205: ok 2390 # correct ring bond data +205: ok 2391 # correct ring bond data +205: ok 2392 # correct ring bond data +205: ok 2393 # correct ring bond data +205: ok 2394 # correct ring bond data +205: ok 2395 # correct ring bond data +205: ok 2396 # correct ring bond data +205: ok 2397 # correct ring bond data +205: ok 2398 # SSSR size matches reference +205: ok 2399 # correct SSSR count +205: ok 2400 # ring membership passed +205: ok 2401 # correct SSSR count +205: ok 2402 # ring membership passed +205: ok 2403 # correct SSSR count +205: ok 2404 # ring membership passed +205: ok 2405 # correct SSSR count +205: ok 2406 # ring membership passed +205: ok 2407 # correct SSSR count +205: ok 2408 # ring membership passed +205: ok 2409 # correct SSSR count +205: ok 2410 # ring membership passed +205: ok 2411 # correct SSSR count +205: ok 2412 # ring membership passed +205: ok 2413 # correct SSSR count +205: ok 2414 # ring membership passed +205: ok 2415 # correct SSSR count +205: ok 2416 # ring membership passed +205: ok 2417 # correct SSSR count +205: ok 2418 # ring membership passed +205: ok 2419 # correct SSSR count +205: ok 2420 # ring membership passed +205: ok 2421 # correct SSSR count +205: ok 2422 # ring membership passed +205: ok 2423 # correct SSSR count +205: ok 2424 # ring membership passed +205: ok 2425 # correct SSSR count +205: ok 2426 # ring membership passed +205: ok 2427 # correct SSSR count +205: ok 2428 # ring membership passed +205: ok 2429 # correct ring bond data +205: ok 2430 # correct ring bond data +205: ok 2431 # correct ring bond data +205: ok 2432 # correct ring bond data +205: ok 2433 # correct ring bond data +205: ok 2434 # correct ring bond data +205: ok 2435 # correct ring bond data +205: ok 2436 # correct ring bond data +205: ok 2437 # correct ring bond data +205: ok 2438 # correct ring bond data +205: ok 2439 # correct ring bond data +205: ok 2440 # correct ring bond data +205: ok 2441 # correct ring bond data +205: ok 2442 # correct ring bond data +205: ok 2443 # correct ring bond data +205: ok 2444 # correct ring bond data +205: ok 2445 # correct ring bond data +205: ok 2446 # correct ring bond data +205: ok 2447 # correct ring bond data +205: ok 2448 # SSSR size matches reference +205: ok 2449 # correct SSSR count +205: ok 2450 # ring membership passed +205: ok 2451 # correct SSSR count +205: ok 2452 # ring membership passed +205: ok 2453 # correct SSSR count +205: ok 2454 # ring membership passed +205: ok 2455 # correct SSSR count +205: ok 2456 # ring membership passed +205: ok 2457 # correct SSSR count +205: ok 2458 # ring membership passed +205: ok 2459 # correct SSSR count +205: ok 2460 # ring membership passed +205: ok 2461 # correct SSSR count +205: ok 2462 # ring membership passed +205: ok 2463 # correct SSSR count +205: ok 2464 # ring membership passed +205: ok 2465 # correct SSSR count +205: ok 2466 # ring membership passed +205: ok 2467 # correct SSSR count +205: ok 2468 # ring membership passed +205: ok 2469 # correct SSSR count +205: ok 2470 # ring membership passed +205: ok 2471 # correct SSSR count +205: ok 2472 # ring membership passed +205: ok 2473 # correct SSSR count +205: ok 2474 # ring membership passed +205: ok 2475 # correct SSSR count +205: ok 2476 # ring membership passed +205: ok 2477 # correct SSSR count +205: ok 2478 # ring membership passed +205: ok 2479 # correct SSSR count +205: ok 2480 # ring membership passed +205: ok 2481 # correct SSSR count +205: ok 2482 # ring membership passed +205: ok 2483 # correct SSSR count +205: ok 2484 # ring membership passed +205: ok 2485 # correct ring bond data +205: ok 2486 # correct ring bond data +205: ok 2487 # correct ring bond data +205: ok 2488 # correct ring bond data +205: ok 2489 # correct ring bond data +205: ok 2490 # correct ring bond data +205: ok 2491 # correct ring bond data +205: ok 2492 # correct ring bond data +205: ok 2493 # correct ring bond data +205: ok 2494 # correct ring bond data +205: ok 2495 # correct ring bond data +205: ok 2496 # correct ring bond data +205: ok 2497 # correct ring bond data +205: ok 2498 # correct ring bond data +205: ok 2499 # correct ring bond data +205: ok 2500 # correct ring bond data +205: ok 2501 # correct ring bond data +205: ok 2502 # correct ring bond data +205: ok 2503 # correct ring bond data +205: ok 2504 # correct ring bond data +205: ok 2505 # SSSR size matches reference +205: ok 2506 # correct SSSR count +205: ok 2507 # ring membership passed +205: ok 2508 # correct SSSR count +205: ok 2509 # ring membership passed +205: ok 2510 # correct SSSR count +205: ok 2511 # ring membership passed +205: ok 2512 # correct SSSR count +205: ok 2513 # ring membership passed +205: ok 2514 # correct SSSR count +205: ok 2515 # ring membership passed +205: ok 2516 # correct SSSR count +205: ok 2517 # ring membership passed +205: ok 2518 # correct SSSR count +205: ok 2519 # ring membership passed +205: ok 2520 # correct SSSR count +205: ok 2521 # ring membership passed +205: ok 2522 # correct SSSR count +205: ok 2523 # ring membership passed +205: ok 2524 # correct SSSR count +205: ok 2525 # ring membership passed +205: ok 2526 # correct SSSR count +205: ok 2527 # ring membership passed +205: ok 2528 # correct SSSR count +205: ok 2529 # ring membership passed +205: ok 2530 # correct SSSR count +205: ok 2531 # ring membership passed +205: ok 2532 # correct SSSR count +205: ok 2533 # ring membership passed +205: ok 2534 # correct SSSR count +205: ok 2535 # ring membership passed +205: ok 2536 # correct SSSR count +205: ok 2537 # ring membership passed +205: ok 2538 # correct SSSR count +205: ok 2539 # ring membership passed +205: ok 2540 # correct SSSR count +205: ok 2541 # ring membership passed +205: ok 2542 # correct SSSR count +205: ok 2543 # ring membership passed +205: ok 2544 # correct SSSR count +205: ok 2545 # ring membership passed +205: ok 2546 # correct ring bond data +205: ok 2547 # correct ring bond data +205: ok 2548 # correct ring bond data +205: ok 2549 # correct ring bond data +205: ok 2550 # correct ring bond data +205: ok 2551 # correct ring bond data +205: ok 2552 # correct ring bond data +205: ok 2553 # correct ring bond data +205: ok 2554 # correct ring bond data +205: ok 2555 # correct ring bond data +205: ok 2556 # correct ring bond data +205: ok 2557 # correct ring bond data +205: ok 2558 # correct ring bond data +205: ok 2559 # correct ring bond data +205: ok 2560 # correct ring bond data +205: ok 2561 # SSSR size matches reference +205: ok 2562 # correct SSSR count +205: ok 2563 # ring membership passed +205: ok 2564 # correct SSSR count +205: ok 2565 # ring membership passed +205: ok 2566 # correct SSSR count +205: ok 2567 # ring membership passed +205: ok 2568 # correct SSSR count +205: ok 2569 # ring membership passed +205: ok 2570 # correct SSSR count +205: ok 2571 # ring membership passed +205: ok 2572 # correct SSSR count +205: 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ring bond data +205: ok 2600 # correct ring bond data +205: ok 2601 # correct ring bond data +205: ok 2602 # correct ring bond data +205: ok 2603 # correct ring bond data +205: ok 2604 # correct ring bond data +205: ok 2605 # correct ring bond data +205: ok 2606 # correct ring bond data +205: ok 2607 # correct ring bond data +205: ok 2608 # correct ring bond data +205: ok 2609 # correct ring bond data +205: ok 2610 # correct ring bond data +205: ok 2611 # correct ring bond data +205: ok 2612 # SSSR size matches reference +205: ok 2613 # correct SSSR count +205: ok 2614 # ring membership passed +205: ok 2615 # correct SSSR count +205: ok 2616 # ring membership passed +205: ok 2617 # correct SSSR count +205: ok 2618 # ring membership passed +205: ok 2619 # correct SSSR count +205: ok 2620 # ring membership passed +205: ok 2621 # correct SSSR count +205: ok 2622 # ring membership passed +205: ok 2623 # correct SSSR count +205: ok 2624 # ring membership passed +205: ok 2625 # correct SSSR 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correct SSSR count +205: ok 2679 # ring membership passed +205: ok 2680 # correct SSSR count +205: ok 2681 # ring membership passed +205: ok 2682 # correct SSSR count +205: ok 2683 # ring membership passed +205: ok 2684 # correct SSSR count +205: ok 2685 # ring membership passed +205: ok 2686 # correct SSSR count +205: ok 2687 # ring membership passed +205: ok 2688 # correct SSSR count +205: ok 2689 # ring membership passed +205: ok 2690 # correct SSSR count +205: ok 2691 # ring membership passed +205: ok 2692 # correct SSSR count +205: ok 2693 # ring membership passed +205: ok 2694 # correct SSSR count +205: ok 2695 # ring membership passed +205: ok 2696 # correct SSSR count +205: ok 2697 # ring membership passed +205: ok 2698 # correct SSSR count +205: ok 2699 # ring membership passed +205: ok 2700 # correct SSSR count +205: ok 2701 # ring membership passed +205: ok 2702 # correct SSSR count +205: ok 2703 # ring membership passed +205: ok 2704 # correct SSSR count +205: ok 2705 # ring membership passed +205: ok 2706 # correct SSSR count +205: ok 2707 # ring membership passed +205: ok 2708 # correct SSSR count +205: ok 2709 # ring membership passed +205: ok 2710 # correct SSSR count +205: ok 2711 # ring membership passed +205: ok 2712 # correct SSSR count +205: ok 2713 # ring membership passed +205: ok 2714 # correct SSSR count +205: ok 2715 # ring membership passed +205: ok 2716 # correct ring bond data +205: ok 2717 # correct ring bond data +205: ok 2718 # correct ring bond data +205: ok 2719 # correct ring bond data +205: ok 2720 # correct ring bond data +205: ok 2721 # correct ring bond data +205: ok 2722 # correct ring bond data +205: ok 2723 # correct ring bond data +205: ok 2724 # correct ring bond data +205: ok 2725 # correct ring bond data +205: ok 2726 # correct ring bond data +205: ok 2727 # correct ring bond data +205: ok 2728 # correct ring bond data +205: ok 2729 # correct ring bond data +205: ok 2730 # correct ring bond data +205: ok 2731 # correct ring bond data +205: ok 2732 # SSSR size matches reference +205: ok 2733 # correct SSSR count +205: ok 2734 # ring membership passed +205: ok 2735 # correct SSSR count +205: ok 2736 # ring membership passed +205: ok 2737 # correct SSSR count +205: ok 2738 # ring membership passed +205: ok 2739 # correct SSSR count +205: ok 2740 # ring membership passed +205: ok 2741 # correct SSSR count +205: ok 2742 # ring membership passed +205: ok 2743 # correct SSSR count +205: ok 2744 # ring membership passed +205: ok 2745 # correct SSSR count +205: ok 2746 # ring membership passed +205: ok 2747 # correct SSSR count +205: ok 2748 # ring membership passed +205: ok 2749 # correct SSSR count +205: ok 2750 # ring membership passed +205: ok 2751 # correct SSSR count +205: ok 2752 # ring membership passed +205: ok 2753 # correct SSSR count +205: ok 2754 # ring membership passed +205: ok 2755 # correct SSSR count +205: ok 2756 # ring membership passed +205: ok 2757 # correct SSSR count +205: ok 2758 # ring membership passed +205: ok 2759 # correct SSSR count +205: ok 2760 # ring membership passed +205: ok 2761 # correct SSSR count +205: ok 2762 # ring membership passed +205: ok 2763 # correct ring bond data +205: ok 2764 # correct ring bond data +205: ok 2765 # correct ring bond data +205: ok 2766 # correct ring bond data +205: ok 2767 # correct ring bond data +205: ok 2768 # correct ring bond data +205: ok 2769 # correct ring bond data +205: ok 2770 # correct ring bond data +205: ok 2771 # correct ring bond data +205: ok 2772 # correct ring bond data +205: ok 2773 # correct ring bond data +205: ok 2774 # correct ring bond data +205: ok 2775 # correct ring bond data +205: ok 2776 # correct ring bond data +205: ok 2777 # correct ring bond data +205: ok 2778 # correct ring bond data +205: ok 2779 # correct ring bond data +205: ok 2780 # correct ring bond data +205: ok 2781 # correct ring bond data +205: ok 2782 # correct ring bond data +205: ok 2783 # SSSR size matches reference +205: ok 2784 # correct SSSR count +205: ok 2785 # ring membership passed +205: ok 2786 # correct SSSR count +205: ok 2787 # ring membership passed +205: ok 2788 # correct SSSR count +205: ok 2789 # ring membership passed +205: ok 2790 # correct SSSR count +205: ok 2791 # ring membership passed +205: ok 2792 # correct SSSR count +205: ok 2793 # ring membership passed +205: ok 2794 # correct SSSR count +205: ok 2795 # ring membership passed +205: ok 2796 # correct SSSR count +205: ok 2797 # ring membership passed +205: ok 2798 # correct SSSR count +205: ok 2799 # ring membership passed +205: ok 2800 # correct SSSR count +205: ok 2801 # ring membership passed +205: ok 2802 # correct SSSR count +205: ok 2803 # ring membership passed +205: ok 2804 # correct SSSR count +205: ok 2805 # ring membership passed +205: ok 2806 # correct SSSR count +205: ok 2807 # ring membership passed +205: ok 2808 # correct SSSR count +205: ok 2809 # ring membership passed +205: ok 2810 # correct SSSR count +205: ok 2811 # ring membership passed +205: ok 2812 # correct SSSR count +205: ok 2813 # ring membership passed +205: ok 2814 # correct SSSR count +205: ok 2815 # ring membership passed +205: ok 2816 # correct SSSR count +205: ok 2817 # ring membership passed +205: ok 2818 # correct SSSR count +205: ok 2819 # ring membership passed +205: ok 2820 # correct SSSR count +205: ok 2821 # ring membership passed +205: ok 2822 # correct SSSR count +205: ok 2823 # ring membership passed +205: ok 2824 # correct ring bond data +205: ok 2825 # correct ring bond data +205: ok 2826 # correct ring bond data +205: ok 2827 # correct ring bond data +205: ok 2828 # correct ring bond data +205: ok 2829 # correct ring bond data +205: ok 2830 # correct ring bond data +205: ok 2831 # correct ring bond data +205: ok 2832 # correct ring bond data +205: ok 2833 # correct ring bond data +205: ok 2834 # correct ring bond data +205: ok 2835 # correct ring bond data +205: ok 2836 # correct ring bond data +205: ok 2837 # correct ring bond data +205: ok 2838 # correct ring bond data +205: ok 2839 # correct ring bond data +205: ok 2840 # correct ring bond data +205: ok 2841 # correct ring bond data +205: ok 2842 # correct ring bond data +205: ok 2843 # correct ring bond data +205: ok 2844 # correct ring bond data +205: ok 2845 # correct ring bond data +205: ok 2846 # correct ring bond data +205: ok 2847 # correct ring bond data +205: ok 2848 # SSSR size matches reference +205: ok 2849 # correct SSSR count +205: ok 2850 # ring membership passed +205: ok 2851 # correct SSSR count +205: ok 2852 # ring membership passed +205: ok 2853 # correct SSSR count +205: ok 2854 # ring membership passed +205: ok 2855 # correct SSSR count +205: ok 2856 # ring membership passed +205: ok 2857 # correct SSSR count +205: ok 2858 # ring membership passed +205: ok 2859 # correct SSSR count +205: ok 2860 # ring membership passed +205: ok 2861 # correct SSSR count +205: ok 2862 # ring membership passed +205: ok 2863 # correct SSSR count +205: ok 2864 # ring membership passed +205: ok 2865 # correct SSSR count +205: ok 2866 # ring membership passed +205: ok 2867 # correct SSSR count +205: ok 2868 # ring membership passed +205: ok 2869 # correct SSSR count +205: ok 2870 # ring membership passed +205: ok 2871 # correct SSSR count +205: ok 2872 # ring membership passed +205: ok 2873 # correct SSSR count +205: ok 2874 # ring membership passed +205: ok 2875 # correct SSSR count +205: ok 2876 # ring membership passed +205: ok 2877 # correct SSSR count +205: ok 2878 # ring membership passed +205: ok 2879 # correct SSSR count +205: ok 2880 # ring membership passed +205: ok 2881 # correct SSSR count +205: ok 2882 # ring membership passed +205: ok 2883 # correct SSSR count +205: ok 2884 # ring membership passed +205: ok 2885 # correct SSSR count +205: ok 2886 # ring membership passed +205: ok 2887 # correct SSSR count +205: ok 2888 # ring membership passed +205: ok 2889 # correct SSSR count +205: ok 2890 # ring membership passed +205: ok 2891 # correct ring bond data +205: ok 2892 # correct ring bond data +205: ok 2893 # correct ring bond data +205: ok 2894 # correct ring bond data +205: ok 2895 # correct ring bond data +205: ok 2896 # correct ring bond data +205: ok 2897 # correct ring bond data +205: ok 2898 # correct ring bond data +205: ok 2899 # correct ring bond data +205: ok 2900 # correct ring bond data +205: ok 2901 # correct ring bond data +205: ok 2902 # correct ring bond data +205: ok 2903 # correct ring bond data +205: ok 2904 # correct ring bond data +205: ok 2905 # correct ring bond data +205: ok 2906 # correct ring bond data +205: ok 2907 # correct ring bond data +205: ok 2908 # correct ring bond data +205: ok 2909 # correct ring bond data +205: ok 2910 # correct ring bond data +205: ok 2911 # correct ring bond data +205: ok 2912 # correct ring bond data +205: ok 2913 # correct ring bond data +205: ok 2914 # correct ring bond data +205: ok 2915 # correct ring bond data +205: ok 2916 # correct ring bond data +205: ok 2917 # correct ring bond data +205: ok 2918 # correct ring bond data +205: ok 2919 # correct ring bond data +205: ok 2920 # correct ring bond data +205: ok 2921 # correct ring bond data +205: ok 2922 # SSSR size matches reference +205: ok 2923 # correct SSSR count +205: ok 2924 # ring membership passed +205: ok 2925 # correct SSSR count +205: ok 2926 # ring membership passed +205: ok 2927 # correct SSSR count +205: ok 2928 # ring membership passed +205: ok 2929 # correct SSSR count +205: ok 2930 # ring membership passed +205: ok 2931 # correct SSSR count +205: ok 2932 # ring membership passed +205: ok 2933 # correct SSSR count +205: ok 2934 # ring membership passed +205: ok 2935 # correct SSSR count +205: ok 2936 # ring membership passed +205: ok 2937 # correct SSSR count +205: ok 2938 # ring membership passed +205: ok 2939 # correct SSSR count +205: ok 2940 # ring membership passed +205: ok 2941 # correct SSSR count +205: ok 2942 # ring membership passed +205: ok 2943 # correct SSSR count +205: ok 2944 # ring membership passed +205: ok 2945 # correct SSSR count +205: ok 2946 # ring membership passed +205: ok 2947 # correct SSSR count +205: ok 2948 # ring membership passed +205: ok 2949 # correct SSSR count +205: ok 2950 # ring membership passed +205: ok 2951 # correct SSSR count +205: ok 2952 # ring membership passed +205: ok 2953 # correct SSSR count +205: ok 2954 # ring membership passed +205: ok 2955 # correct SSSR count +205: ok 2956 # ring membership passed +205: ok 2957 # correct SSSR count +205: ok 2958 # ring membership passed +205: ok 2959 # correct SSSR count +205: ok 2960 # ring membership passed +205: ok 2961 # correct SSSR count +205: ok 2962 # ring membership passed +205: ok 2963 # correct SSSR count +205: ok 2964 # ring membership passed +205: ok 2965 # correct SSSR count +205: ok 2966 # ring membership passed +205: ok 2967 # correct SSSR count +205: ok 2968 # ring membership passed +205: ok 2969 # correct SSSR count +205: ok 2970 # ring membership passed +205: ok 2971 # correct SSSR count +205: ok 2972 # ring membership passed +205: ok 2973 # correct SSSR count +205: ok 2974 # ring membership passed +205: ok 2975 # correct SSSR count +205: ok 2976 # ring membership passed +205: ok 2977 # correct ring bond data +205: ok 2978 # correct ring bond data +205: ok 2979 # correct ring bond data +205: ok 2980 # correct ring bond data +205: ok 2981 # correct ring bond data +205: ok 2982 # correct ring bond data +205: ok 2983 # correct ring bond data +205: ok 2984 # correct ring bond data +205: ok 2985 # correct ring bond data +205: ok 2986 # correct ring bond data +205: ok 2987 # correct ring bond data +205: ok 2988 # correct ring bond data +205: ok 2989 # correct ring bond data +205: ok 2990 # correct ring bond data +205: ok 2991 # correct ring bond data +205: ok 2992 # SSSR size matches reference +205: ok 2993 # correct SSSR count +205: ok 2994 # ring membership passed +205: ok 2995 # correct SSSR count +205: ok 2996 # ring membership passed +205: ok 2997 # correct SSSR count +205: ok 2998 # ring membership passed +205: ok 2999 # correct SSSR count +205: ok 3000 # ring membership passed +205: ok 3001 # correct SSSR count +205: ok 3002 # ring membership passed +205: ok 3003 # correct SSSR count +205: ok 3004 # ring membership passed +205: ok 3005 # correct SSSR count +205: ok 3006 # ring membership passed +205: ok 3007 # correct SSSR count +205: ok 3008 # ring membership passed +205: ok 3009 # correct SSSR count +205: ok 3010 # ring membership passed +205: ok 3011 # correct SSSR count +205: ok 3012 # ring membership passed +205: ok 3013 # correct SSSR count +205: ok 3014 # ring membership passed +205: ok 3015 # correct SSSR count +205: ok 3016 # ring membership passed +205: ok 3017 # correct SSSR count +205: ok 3018 # ring membership passed +205: ok 3019 # correct SSSR count +205: ok 3020 # ring membership passed +205: ok 3021 # correct ring bond data +205: ok 3022 # correct ring bond data +205: ok 3023 # correct ring bond data +205: ok 3024 # correct ring bond data +205: ok 3025 # correct ring bond data +205: ok 3026 # correct ring bond data +205: ok 3027 # correct ring bond data +205: ok 3028 # correct ring bond data +205: ok 3029 # correct ring bond data +205: ok 3030 # correct ring bond data +205: ok 3031 # correct ring bond data +205: ok 3032 # correct ring bond data +205: ok 3033 # correct ring bond data +205: ok 3034 # correct ring bond data +205: ok 3035 # correct ring bond data +205: ok 3036 # correct ring bond data +205: ok 3037 # correct ring bond data +205: ok 3038 # correct ring bond data +205: ok 3039 # correct ring bond data +205: ok 3040 # correct ring bond data +205: ok 3041 # SSSR size matches reference +205: ok 3042 # correct SSSR count +205: ok 3043 # ring membership passed +205: ok 3044 # correct SSSR count +205: ok 3045 # ring membership passed +205: ok 3046 # correct SSSR count +205: ok 3047 # ring membership passed +205: ok 3048 # correct SSSR count +205: ok 3049 # ring membership passed +205: ok 3050 # correct SSSR count +205: ok 3051 # ring membership passed +205: ok 3052 # correct SSSR count +205: ok 3053 # ring membership passed +205: ok 3054 # correct SSSR count +205: ok 3055 # ring membership passed +205: ok 3056 # correct SSSR count +205: ok 3057 # ring membership passed +205: ok 3058 # correct SSSR count +205: ok 3059 # ring membership passed +205: ok 3060 # correct SSSR count +205: ok 3061 # ring membership passed +205: ok 3062 # correct SSSR count +205: ok 3063 # ring membership passed +205: ok 3064 # correct SSSR count +205: ok 3065 # ring membership passed +205: ok 3066 # correct SSSR count +205: ok 3067 # ring membership passed +205: ok 3068 # correct SSSR count +205: ok 3069 # ring membership passed +205: ok 3070 # correct SSSR count +205: ok 3071 # ring membership passed +205: ok 3072 # correct SSSR count +205: ok 3073 # ring membership passed +205: ok 3074 # correct SSSR count +205: ok 3075 # ring membership passed +205: ok 3076 # correct SSSR count +205: ok 3077 # ring membership passed +205: ok 3078 # correct SSSR count +205: ok 3079 # ring membership passed +205: ok 3080 # correct ring bond data +205: ok 3081 # correct ring bond data +205: ok 3082 # correct ring bond data +205: ok 3083 # correct ring bond data +205: ok 3084 # correct ring bond data +205: ok 3085 # correct ring bond data +205: ok 3086 # correct ring bond data +205: ok 3087 # correct ring bond data +205: ok 3088 # correct ring bond data +205: ok 3089 # correct ring bond data +205: ok 3090 # correct ring bond data +205: ok 3091 # correct ring bond data +205: ok 3092 # correct ring bond data +205: ok 3093 # correct ring bond data +205: ok 3094 # correct ring bond data +205: ok 3095 # correct ring bond data +205: ok 3096 # correct ring bond data +205: ok 3097 # correct ring bond data +205: ok 3098 # correct ring bond data +205: ok 3099 # correct ring bond data +205: ok 3100 # correct ring bond data +205: ok 3101 # SSSR size matches reference +205: ok 3102 # correct SSSR count +205: ok 3103 # ring membership passed +205: ok 3104 # correct SSSR count +205: ok 3105 # ring membership passed +205: ok 3106 # correct SSSR count +205: ok 3107 # ring membership passed +205: ok 3108 # correct SSSR count +205: ok 3109 # ring membership passed +205: ok 3110 # correct SSSR count +205: ok 3111 # ring membership passed +205: ok 3112 # correct SSSR count +205: ok 3113 # ring membership passed +205: ok 3114 # correct SSSR count +205: ok 3115 # ring membership passed +205: ok 3116 # correct SSSR count +205: ok 3117 # ring membership passed +205: ok 3118 # correct SSSR count +205: ok 3119 # ring membership passed +205: ok 3120 # correct SSSR count +205: ok 3121 # ring membership passed +205: ok 3122 # correct SSSR count +205: ok 3123 # ring membership passed +205: ok 3124 # correct SSSR count +205: ok 3125 # ring membership passed +205: ok 3126 # correct SSSR count +205: ok 3127 # ring membership passed +205: ok 3128 # correct SSSR count +205: ok 3129 # ring membership passed +205: ok 3130 # correct SSSR count +205: ok 3131 # ring membership passed +205: ok 3132 # correct SSSR count +205: ok 3133 # ring membership passed +205: ok 3134 # correct SSSR count +205: ok 3135 # ring membership passed +205: ok 3136 # correct SSSR count +205: ok 3137 # ring membership passed +205: ok 3138 # correct SSSR count +205: ok 3139 # ring membership passed +205: ok 3140 # correct SSSR count +205: ok 3141 # ring membership passed +205: ok 3142 # correct ring bond data +205: ok 3143 # correct ring bond data +205: ok 3144 # correct ring bond data +205: ok 3145 # correct ring bond data +205: ok 3146 # correct ring bond data +205: ok 3147 # correct ring bond data +205: ok 3148 # correct ring bond data +205: ok 3149 # correct ring bond data +205: ok 3150 # correct ring bond data +205: ok 3151 # correct ring bond data +205: ok 3152 # correct ring bond data +205: ok 3153 # correct ring bond data +205: ok 3154 # correct ring bond data +205: ok 3155 # correct ring bond data +205: ok 3156 # correct ring bond data +205: ok 3157 # correct ring bond data +205: ok 3158 # correct ring bond data +205: ok 3159 # correct ring bond data +205: ok 3160 # correct ring bond data +205: ok 3161 # correct ring bond data +205: ok 3162 # correct ring bond data +205: ok 3163 # correct ring bond data +205: ok 3164 # SSSR size matches reference +205: ok 3165 # correct SSSR count +205: ok 3166 # ring membership passed +205: ok 3167 # correct SSSR count +205: ok 3168 # ring membership passed +205: ok 3169 # correct SSSR count +205: ok 3170 # ring membership passed +205: ok 3171 # correct SSSR count +205: ok 3172 # ring membership passed +205: ok 3173 # correct SSSR count +205: ok 3174 # ring membership passed +205: ok 3175 # correct SSSR count +205: ok 3176 # ring membership passed +205: ok 3177 # correct SSSR count +205: ok 3178 # ring membership passed +205: ok 3179 # correct SSSR count +205: ok 3180 # 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correct SSSR count +205: ok 3208 # ring membership passed +205: ok 3209 # correct ring bond data +205: ok 3210 # correct ring bond data +205: ok 3211 # correct ring bond data +205: ok 3212 # correct ring bond data +205: ok 3213 # correct ring bond data +205: ok 3214 # correct ring bond data +205: ok 3215 # correct ring bond data +205: ok 3216 # correct ring bond data +205: ok 3217 # correct ring bond data +205: ok 3218 # correct ring bond data +205: ok 3219 # correct ring bond data +205: ok 3220 # correct ring bond data +205: ok 3221 # correct ring bond data +205: ok 3222 # correct ring bond data +205: ok 3223 # correct ring bond data +205: ok 3224 # correct ring bond data +205: ok 3225 # correct ring bond data +205: ok 3226 # correct ring bond data +205: ok 3227 # correct ring bond data +205: ok 3228 # correct ring bond data +205: ok 3229 # SSSR size matches reference +205: ok 3230 # correct SSSR count +205: ok 3231 # ring membership passed +205: ok 3232 # correct SSSR count +205: ok 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3260 # correct SSSR count +205: ok 3261 # ring membership passed +205: ok 3262 # correct SSSR count +205: ok 3263 # ring membership passed +205: ok 3264 # correct SSSR count +205: ok 3265 # ring membership passed +205: ok 3266 # correct SSSR count +205: ok 3267 # ring membership passed +205: ok 3268 # correct ring bond data +205: ok 3269 # correct ring bond data +205: ok 3270 # correct ring bond data +205: ok 3271 # correct ring bond data +205: ok 3272 # correct ring bond data +205: ok 3273 # correct ring bond data +205: ok 3274 # correct ring bond data +205: ok 3275 # correct ring bond data +205: ok 3276 # correct ring bond data +205: ok 3277 # correct ring bond data +205: ok 3278 # correct ring bond data +205: ok 3279 # correct ring bond data +205: ok 3280 # correct ring bond data +205: ok 3281 # correct ring bond data +205: ok 3282 # correct ring bond data +205: ok 3283 # correct ring bond data +205: ok 3284 # correct ring bond data +205: ok 3285 # correct ring bond data +205: ok 3286 # correct ring bond data +205: ok 3287 # correct ring bond data +205: ok 3288 # correct ring bond data +205: ok 3289 # correct ring bond data +205: ok 3290 # SSSR size matches reference +205: ok 3291 # correct SSSR count +205: ok 3292 # ring membership passed +205: ok 3293 # correct SSSR count +205: ok 3294 # ring membership passed +205: ok 3295 # correct SSSR count +205: ok 3296 # ring membership passed +205: ok 3297 # correct SSSR count +205: ok 3298 # ring membership passed +205: ok 3299 # correct SSSR count +205: ok 3300 # ring membership passed +205: ok 3301 # correct SSSR count +205: ok 3302 # ring membership passed +205: ok 3303 # correct SSSR count +205: ok 3304 # ring membership passed +205: ok 3305 # correct SSSR count +205: ok 3306 # ring membership passed +205: ok 3307 # correct SSSR count +205: ok 3308 # ring membership passed +205: ok 3309 # correct SSSR count +205: ok 3310 # ring membership passed +205: ok 3311 # correct SSSR count +205: ok 3312 # ring membership 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correct ring bond data +205: ok 3340 # correct ring bond data +205: ok 3341 # correct ring bond data +205: ok 3342 # correct ring bond data +205: ok 3343 # correct ring bond data +205: ok 3344 # correct ring bond data +205: ok 3345 # correct ring bond data +205: ok 3346 # correct ring bond data +205: ok 3347 # correct ring bond data +205: ok 3348 # correct ring bond data +205: ok 3349 # correct ring bond data +205: ok 3350 # correct ring bond data +205: ok 3351 # correct ring bond data +205: ok 3352 # correct ring bond data +205: ok 3353 # correct ring bond data +205: ok 3354 # SSSR size matches reference +205: ok 3355 # correct SSSR count +205: ok 3356 # ring membership passed +205: ok 3357 # correct SSSR count +205: ok 3358 # ring membership passed +205: ok 3359 # correct SSSR count +205: ok 3360 # ring membership passed +205: ok 3361 # correct SSSR count +205: ok 3362 # ring membership passed +205: ok 3363 # correct SSSR count +205: ok 3364 # ring membership passed +205: ok 3365 # correct SSSR count +205: ok 3366 # ring membership passed +205: ok 3367 # correct SSSR count +205: ok 3368 # ring membership passed +205: ok 3369 # correct SSSR count +205: ok 3370 # ring membership passed +205: ok 3371 # correct SSSR count +205: ok 3372 # ring membership passed +205: ok 3373 # correct SSSR count +205: ok 3374 # ring membership passed +205: ok 3375 # correct SSSR count +205: ok 3376 # ring membership passed +205: ok 3377 # correct SSSR count +205: ok 3378 # ring membership passed +205: ok 3379 # correct SSSR count +205: ok 3380 # ring membership passed +205: ok 3381 # correct SSSR count +205: ok 3382 # ring membership passed +205: ok 3383 # correct SSSR count +205: ok 3384 # ring membership passed +205: ok 3385 # correct SSSR count +205: ok 3386 # ring membership passed +205: ok 3387 # correct SSSR count +205: ok 3388 # ring membership passed +205: ok 3389 # correct SSSR count +205: ok 3390 # ring membership passed +205: ok 3391 # correct SSSR count +205: ok 3392 # 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3445 # ring membership passed +205: ok 3446 # correct SSSR count +205: ok 3447 # ring membership passed +205: ok 3448 # correct SSSR count +205: ok 3449 # ring membership passed +205: ok 3450 # correct SSSR count +205: ok 3451 # ring membership passed +205: ok 3452 # correct SSSR count +205: ok 3453 # ring membership passed +205: ok 3454 # correct SSSR count +205: ok 3455 # ring membership passed +205: ok 3456 # correct ring bond data +205: ok 3457 # correct ring bond data +205: ok 3458 # correct ring bond data +205: ok 3459 # correct ring bond data +205: ok 3460 # correct ring bond data +205: ok 3461 # correct ring bond data +205: ok 3462 # correct ring bond data +205: ok 3463 # correct ring bond data +205: ok 3464 # correct ring bond data +205: ok 3465 # correct ring bond data +205: ok 3466 # correct ring bond data +205: ok 3467 # correct ring bond data +205: ok 3468 # correct ring bond data +205: ok 3469 # correct ring bond data +205: ok 3470 # correct ring bond data +205: ok 3471 # correct ring bond data +205: ok 3472 # correct ring bond data +205: ok 3473 # correct ring bond data +205: ok 3474 # correct ring bond data +205: ok 3475 # correct ring bond data +205: ok 3476 # correct ring bond data +205: ok 3477 # correct ring bond data +205: ok 3478 # SSSR size matches reference +205: ok 3479 # correct SSSR count +205: ok 3480 # ring membership passed +205: ok 3481 # correct SSSR count +205: ok 3482 # ring membership passed +205: ok 3483 # correct SSSR count +205: ok 3484 # ring membership passed +205: ok 3485 # correct SSSR count +205: ok 3486 # ring membership passed +205: ok 3487 # correct SSSR count +205: ok 3488 # ring membership passed +205: ok 3489 # correct SSSR count +205: ok 3490 # ring membership passed +205: ok 3491 # correct SSSR count +205: ok 3492 # ring membership passed +205: ok 3493 # correct SSSR count +205: ok 3494 # ring membership passed +205: ok 3495 # correct SSSR count +205: ok 3496 # ring membership passed +205: ok 3497 # correct SSSR count +205: ok 3498 # ring membership passed +205: ok 3499 # correct SSSR count +205: ok 3500 # ring membership passed +205: ok 3501 # correct SSSR count +205: ok 3502 # ring membership passed +205: ok 3503 # correct SSSR count +205: ok 3504 # ring membership passed +205: ok 3505 # correct SSSR count +205: ok 3506 # ring membership passed +205: ok 3507 # correct SSSR count +205: ok 3508 # ring membership passed +205: ok 3509 # correct SSSR count +205: ok 3510 # ring membership passed +205: ok 3511 # correct SSSR count +205: ok 3512 # ring membership passed +205: ok 3513 # correct SSSR count +205: ok 3514 # ring membership passed +205: ok 3515 # correct SSSR count +205: ok 3516 # ring membership passed +205: ok 3517 # correct SSSR count +205: ok 3518 # ring membership passed +205: ok 3519 # correct SSSR count +205: ok 3520 # ring membership passed +205: ok 3521 # correct ring bond data +205: ok 3522 # correct ring bond data +205: ok 3523 # correct ring bond data +205: ok 3524 # correct ring bond data +205: ok 3525 # correct ring bond data +205: ok 3526 # correct ring bond data +205: ok 3527 # correct ring bond data +205: ok 3528 # correct ring bond data +205: ok 3529 # correct ring bond data +205: ok 3530 # correct ring bond data +205: ok 3531 # correct ring bond data +205: ok 3532 # correct ring bond data +205: ok 3533 # correct ring bond data +205: ok 3534 # correct ring bond data +205: ok 3535 # correct ring bond data +205: ok 3536 # correct ring bond data +205: ok 3537 # correct ring bond data +205: ok 3538 # correct ring bond data +205: ok 3539 # correct ring bond data +205: ok 3540 # correct ring bond data +205: ok 3541 # correct ring bond data +205: ok 3542 # correct ring bond data +205: ok 3543 # correct ring bond data +205: ok 3544 # correct ring bond data +205: ok 3545 # correct ring bond data +205: ok 3546 # correct ring bond data +205: ok 3547 # correct ring bond data +205: ok 3548 # SSSR size matches reference +205: ok 3549 # correct SSSR count +205: ok 3550 # ring membership passed +205: ok 3551 # correct SSSR count +205: ok 3552 # ring membership passed +205: ok 3553 # correct SSSR count +205: ok 3554 # ring membership passed +205: ok 3555 # correct SSSR count +205: ok 3556 # ring membership passed +205: ok 3557 # correct SSSR count +205: ok 3558 # ring membership passed +205: ok 3559 # correct SSSR count +205: ok 3560 # ring membership passed +205: ok 3561 # correct SSSR count +205: ok 3562 # ring membership passed +205: ok 3563 # correct SSSR count +205: ok 3564 # ring membership passed +205: ok 3565 # correct SSSR count +205: ok 3566 # ring membership passed +205: ok 3567 # correct SSSR count +205: ok 3568 # ring membership passed +205: ok 3569 # correct SSSR count +205: ok 3570 # ring membership passed +205: ok 3571 # correct SSSR count +205: ok 3572 # ring membership passed +205: ok 3573 # correct SSSR count +205: ok 3574 # ring membership passed +205: ok 3575 # correct SSSR count +205: ok 3576 # ring membership passed +205: ok 3577 # correct SSSR count +205: ok 3578 # ring membership passed +205: ok 3579 # correct SSSR count +205: ok 3580 # ring membership passed +205: ok 3581 # correct SSSR count +205: ok 3582 # ring membership passed +205: ok 3583 # correct SSSR count +205: ok 3584 # ring membership passed +205: ok 3585 # correct SSSR count +205: ok 3586 # ring membership passed +205: ok 3587 # correct SSSR count +205: ok 3588 # ring membership passed +205: ok 3589 # correct SSSR count +205: ok 3590 # ring membership passed +205: ok 3591 # correct SSSR count +205: ok 3592 # ring membership passed +205: ok 3593 # correct SSSR count +205: ok 3594 # ring membership passed +205: ok 3595 # correct SSSR count +205: ok 3596 # ring membership passed +205: ok 3597 # correct SSSR count +205: ok 3598 # ring membership passed +205: ok 3599 # correct ring bond data +205: ok 3600 # correct ring bond data +205: ok 3601 # correct ring bond data +205: ok 3602 # correct ring bond data +205: ok 3603 # correct ring bond data +205: ok 3604 # correct ring bond data +205: ok 3605 # correct ring bond data +205: ok 3606 # correct ring bond data +205: ok 3607 # correct ring bond data +205: ok 3608 # correct ring bond data +205: ok 3609 # correct ring bond data +205: ok 3610 # correct ring bond data +205: ok 3611 # correct ring bond data +205: ok 3612 # correct ring bond data +205: ok 3613 # SSSR size matches reference +205: ok 3614 # correct SSSR count +205: ok 3615 # ring membership passed +205: ok 3616 # correct SSSR count +205: ok 3617 # ring membership passed +205: ok 3618 # correct SSSR count +205: ok 3619 # ring membership passed +205: ok 3620 # correct SSSR count +205: ok 3621 # ring membership passed +205: ok 3622 # correct SSSR count +205: ok 3623 # ring membership passed +205: ok 3624 # correct SSSR count +205: ok 3625 # ring membership passed +205: ok 3626 # correct SSSR count +205: ok 3627 # ring membership passed +205: ok 3628 # correct SSSR count +205: ok 3629 # ring membership passed +205: ok 3630 # correct SSSR count +205: ok 3631 # ring membership passed +205: ok 3632 # correct SSSR count +205: ok 3633 # ring membership passed +205: ok 3634 # correct SSSR count +205: ok 3635 # ring membership passed +205: ok 3636 # correct SSSR count +205: ok 3637 # ring membership passed +205: ok 3638 # correct SSSR count +205: ok 3639 # ring membership passed +205: ok 3640 # correct SSSR count +205: ok 3641 # ring membership passed +205: ok 3642 # correct ring bond data +205: ok 3643 # correct ring bond data +205: ok 3644 # correct ring bond data +205: ok 3645 # correct ring bond data +205: ok 3646 # correct ring bond data +205: ok 3647 # correct ring bond data +205: ok 3648 # correct ring bond data +205: ok 3649 # correct ring bond data +205: ok 3650 # correct ring bond data +205: ok 3651 # correct ring bond data +205: ok 3652 # correct ring bond data +205: ok 3653 # correct ring bond data +205: ok 3654 # correct ring bond data +205: ok 3655 # correct ring bond data +205: ok 3656 # correct ring bond data +205: ok 3657 # correct ring bond data +205: ok 3658 # correct ring bond data +205: ok 3659 # correct ring bond data +205: ok 3660 # correct ring bond data +205: ok 3661 # correct ring bond data +205: ok 3662 # correct ring bond data +205: ok 3663 # correct ring bond data +205: ok 3664 # SSSR size matches reference +205: ok 3665 # correct SSSR count +205: ok 3666 # ring membership passed +205: ok 3667 # correct SSSR count +205: ok 3668 # ring membership passed +205: ok 3669 # correct SSSR count +205: ok 3670 # ring membership passed +205: ok 3671 # correct SSSR count +205: ok 3672 # ring membership passed +205: ok 3673 # correct SSSR count +205: ok 3674 # ring membership passed +205: ok 3675 # correct SSSR count +205: ok 3676 # ring membership passed +205: ok 3677 # correct SSSR count +205: ok 3678 # ring membership passed +205: ok 3679 # correct SSSR count +205: ok 3680 # ring membership passed +205: ok 3681 # correct SSSR count +205: ok 3682 # ring membership passed +205: ok 3683 # correct SSSR count +205: ok 3684 # ring membership passed +205: ok 3685 # correct SSSR count +205: ok 3686 # ring membership passed +205: ok 3687 # correct SSSR count +205: ok 3688 # ring membership passed +205: ok 3689 # correct SSSR count +205: ok 3690 # ring membership passed +205: ok 3691 # correct SSSR count +205: ok 3692 # ring membership passed +205: ok 3693 # correct SSSR count +205: ok 3694 # ring membership passed +205: ok 3695 # correct SSSR count +205: ok 3696 # ring membership passed +205: ok 3697 # correct SSSR count +205: ok 3698 # ring membership passed +205: ok 3699 # correct SSSR count +205: ok 3700 # ring membership passed +205: ok 3701 # correct SSSR count +205: ok 3702 # ring membership passed +205: ok 3703 # correct SSSR count +205: ok 3704 # ring membership passed +205: ok 3705 # correct SSSR count +205: ok 3706 # ring membership passed +205: ok 3707 # correct SSSR count +205: ok 3708 # ring membership passed +205: ok 3709 # correct ring bond data +205: ok 3710 # correct ring bond data +205: ok 3711 # correct ring bond data +205: ok 3712 # correct ring bond data +205: ok 3713 # correct ring bond data +205: ok 3714 # correct ring bond data +205: ok 3715 # correct ring bond data +205: ok 3716 # correct ring bond data +205: ok 3717 # correct ring bond data +205: ok 3718 # correct ring bond data +205: ok 3719 # correct ring bond data +205: ok 3720 # correct ring bond data +205: ok 3721 # correct ring bond data +205: ok 3722 # SSSR size matches reference +205: ok 3723 # correct SSSR count +205: ok 3724 # ring membership passed +205: ok 3725 # correct SSSR count +205: ok 3726 # ring membership passed +205: ok 3727 # correct SSSR count +205: ok 3728 # ring membership passed +205: ok 3729 # correct SSSR count +205: ok 3730 # ring membership passed +205: ok 3731 # correct SSSR count +205: ok 3732 # ring membership passed +205: ok 3733 # correct SSSR count +205: ok 3734 # ring membership passed +205: ok 3735 # correct SSSR count +205: ok 3736 # ring membership passed +205: ok 3737 # correct SSSR count +205: ok 3738 # ring membership passed +205: ok 3739 # correct SSSR count +205: ok 3740 # ring membership passed +205: ok 3741 # correct SSSR count +205: ok 3742 # ring membership passed +205: ok 3743 # correct SSSR count +205: ok 3744 # ring membership passed +205: ok 3745 # correct SSSR count +205: ok 3746 # ring membership passed +205: ok 3747 # correct SSSR count +205: ok 3748 # ring membership passed +205: ok 3749 # correct SSSR count +205: ok 3750 # ring membership passed +205: ok 3751 # correct ring bond data +205: ok 3752 # correct ring bond data +205: ok 3753 # correct ring bond data +205: ok 3754 # correct ring bond data +205: ok 3755 # correct ring bond data +205: ok 3756 # correct ring bond data +205: ok 3757 # correct ring bond data +205: ok 3758 # correct ring bond data +205: ok 3759 # correct ring bond data +205: ok 3760 # correct ring bond data +205: ok 3761 # correct ring bond data +205: ok 3762 # correct ring bond data +205: ok 3763 # correct ring bond data +205: ok 3764 # correct ring bond data +205: ok 3765 # correct ring bond data +205: ok 3766 # correct ring bond data +205: ok 3767 # correct ring bond data +205: ok 3768 # correct ring bond data +205: ok 3769 # correct ring bond data +205: ok 3770 # correct ring bond data +205: ok 3771 # correct ring bond data +205: ok 3772 # correct ring bond data +205: ok 3773 # correct ring bond data +205: ok 3774 # correct ring bond data +205: ok 3775 # correct ring bond data +205: ok 3776 # correct ring bond data +205: ok 3777 # correct ring bond data +205: ok 3778 # correct ring bond data +205: ok 3779 # correct ring bond data +205: ok 3780 # correct ring bond data +205: ok 3781 # correct ring bond data +205: ok 3782 # SSSR size matches reference +205: ok 3783 # correct SSSR count +205: ok 3784 # ring membership passed +205: ok 3785 # correct SSSR count +205: ok 3786 # ring membership passed +205: ok 3787 # correct SSSR count +205: ok 3788 # ring membership passed +205: ok 3789 # correct SSSR count +205: ok 3790 # ring membership passed +205: ok 3791 # correct SSSR count +205: ok 3792 # ring membership passed +205: ok 3793 # correct SSSR count +205: ok 3794 # ring membership passed +205: ok 3795 # correct SSSR count +205: ok 3796 # ring membership passed +205: ok 3797 # correct SSSR count +205: ok 3798 # ring membership passed +205: ok 3799 # correct SSSR count +205: ok 3800 # ring membership passed +205: ok 3801 # correct SSSR count +205: ok 3802 # ring membership passed +205: ok 3803 # correct SSSR count +205: ok 3804 # ring membership passed +205: ok 3805 # correct SSSR count +205: ok 3806 # ring membership passed +205: ok 3807 # correct SSSR count +205: ok 3808 # ring membership passed +205: ok 3809 # correct SSSR count +205: ok 3810 # ring membership passed +205: ok 3811 # correct SSSR count +205: ok 3812 # ring membership passed +205: ok 3813 # correct SSSR count +205: ok 3814 # ring membership passed +205: ok 3815 # 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3842 # correct ring bond data +205: ok 3843 # correct ring bond data +205: ok 3844 # correct ring bond data +205: ok 3845 # correct ring bond data +205: ok 3846 # correct ring bond data +205: ok 3847 # correct ring bond data +205: ok 3848 # correct ring bond data +205: ok 3849 # correct ring bond data +205: ok 3850 # correct ring bond data +205: ok 3851 # correct ring bond data +205: ok 3852 # correct ring bond data +205: ok 3853 # correct ring bond data +205: ok 3854 # correct ring bond data +205: ok 3855 # correct ring bond data +205: ok 3856 # correct ring bond data +205: ok 3857 # correct ring bond data +205: ok 3858 # correct ring bond data +205: ok 3859 # correct ring bond data +205: ok 3860 # correct ring bond data +205: ok 3861 # correct ring bond data +205: ok 3862 # correct ring bond data +205: ok 3863 # SSSR size matches reference +205: ok 3864 # correct SSSR count +205: ok 3865 # ring membership passed +205: ok 3866 # correct SSSR count +205: ok 3867 # ring membership 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+205: ok 3921 # correct ring bond data +205: ok 3922 # correct ring bond data +205: ok 3923 # correct ring bond data +205: ok 3924 # correct ring bond data +205: ok 3925 # correct ring bond data +205: ok 3926 # correct ring bond data +205: ok 3927 # correct ring bond data +205: ok 3928 # correct ring bond data +205: ok 3929 # correct ring bond data +205: ok 3930 # correct ring bond data +205: ok 3931 # SSSR size matches reference +205: ok 3932 # correct SSSR count +205: ok 3933 # ring membership passed +205: ok 3934 # correct SSSR count +205: ok 3935 # ring membership passed +205: ok 3936 # correct SSSR count +205: ok 3937 # ring membership passed +205: ok 3938 # correct SSSR count +205: ok 3939 # ring membership passed +205: ok 3940 # correct SSSR count +205: ok 3941 # ring membership passed +205: ok 3942 # correct SSSR count +205: ok 3943 # ring membership passed +205: ok 3944 # correct SSSR count +205: ok 3945 # ring membership passed +205: ok 3946 # correct SSSR count +205: ok 3947 # ring membership passed +205: ok 3948 # correct SSSR count +205: ok 3949 # ring membership passed +205: ok 3950 # correct SSSR count +205: ok 3951 # ring membership passed +205: ok 3952 # correct SSSR count +205: ok 3953 # ring membership passed +205: ok 3954 # correct SSSR count +205: ok 3955 # ring membership passed +205: ok 3956 # correct SSSR count +205: ok 3957 # ring membership passed +205: ok 3958 # correct SSSR count +205: ok 3959 # ring membership passed +205: ok 3960 # correct SSSR count +205: ok 3961 # ring membership passed +205: ok 3962 # correct SSSR count +205: ok 3963 # ring membership passed +205: ok 3964 # correct SSSR count +205: ok 3965 # ring membership passed +205: ok 3966 # correct SSSR count +205: ok 3967 # ring membership passed +205: ok 3968 # correct SSSR count +205: ok 3969 # ring membership passed +205: ok 3970 # correct SSSR count +205: ok 3971 # ring membership passed +205: ok 3972 # correct SSSR count +205: ok 3973 # ring membership passed +205: ok 3974 # correct ring bond data +205: ok 3975 # correct ring bond data +205: ok 3976 # correct ring bond data +205: ok 3977 # correct ring bond data +205: ok 3978 # correct ring bond data +205: ok 3979 # correct ring bond data +205: ok 3980 # correct ring bond data +205: ok 3981 # correct ring bond data +205: ok 3982 # correct ring bond data +205: ok 3983 # correct ring bond data +205: ok 3984 # correct ring bond data +205: ok 3985 # correct ring bond data +205: ok 3986 # correct ring bond data +205: ok 3987 # SSSR size matches reference +205: ok 3988 # correct SSSR count +205: ok 3989 # ring membership passed +205: ok 3990 # correct SSSR count +205: ok 3991 # ring membership passed +205: ok 3992 # correct SSSR count +205: ok 3993 # ring membership passed +205: ok 3994 # correct SSSR count +205: ok 3995 # ring membership passed +205: ok 3996 # correct SSSR count +205: ok 3997 # ring membership passed +205: ok 3998 # correct SSSR count +205: ok 3999 # ring membership passed +205: ok 4000 # 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+205: ok 4080 # correct ring bond data +205: ok 4081 # correct ring bond data +205: ok 4082 # correct ring bond data +205: ok 4083 # correct ring bond data +205: ok 4084 # correct ring bond data +205: ok 4085 # correct ring bond data +205: ok 4086 # correct ring bond data +205: ok 4087 # correct ring bond data +205: ok 4088 # correct ring bond data +205: ok 4089 # correct ring bond data +205: ok 4090 # correct ring bond data +205: ok 4091 # correct ring bond data +205: ok 4092 # correct ring bond data +205: ok 4093 # correct ring bond data +205: ok 4094 # correct ring bond data +205: ok 4095 # correct ring bond data +205: ok 4096 # correct ring bond data +205: ok 4097 # SSSR size matches reference +205: ok 4098 # correct SSSR count +205: ok 4099 # ring membership passed +205: ok 4100 # correct SSSR count +205: ok 4101 # ring membership passed +205: ok 4102 # correct SSSR count +205: ok 4103 # ring membership passed +205: ok 4104 # correct SSSR count +205: ok 4105 # ring membership 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ring bond data +205: ok 4133 # correct ring bond data +205: ok 4134 # correct ring bond data +205: ok 4135 # correct ring bond data +205: ok 4136 # correct ring bond data +205: ok 4137 # correct ring bond data +205: ok 4138 # correct ring bond data +205: ok 4139 # correct ring bond data +205: ok 4140 # correct ring bond data +205: ok 4141 # correct ring bond data +205: ok 4142 # correct ring bond data +205: ok 4143 # correct ring bond data +205: ok 4144 # correct ring bond data +205: ok 4145 # correct ring bond data +205: ok 4146 # correct ring bond data +205: ok 4147 # correct ring bond data +205: ok 4148 # correct ring bond data +205: ok 4149 # correct ring bond data +205: ok 4150 # correct ring bond data +205: ok 4151 # correct ring bond data +205: ok 4152 # correct ring bond data +205: ok 4153 # correct ring bond data +205: ok 4154 # SSSR size matches reference +205: ok 4155 # correct SSSR count +205: ok 4156 # ring membership passed +205: ok 4157 # correct SSSR count +205: ok 4158 # ring membership passed +205: ok 4159 # correct SSSR count +205: ok 4160 # ring membership passed +205: ok 4161 # correct SSSR count +205: ok 4162 # ring membership passed +205: ok 4163 # correct SSSR count +205: ok 4164 # ring membership passed +205: ok 4165 # correct SSSR count +205: ok 4166 # ring membership passed +205: ok 4167 # correct SSSR count +205: ok 4168 # ring membership passed +205: ok 4169 # correct SSSR count +205: ok 4170 # ring membership passed +205: ok 4171 # correct SSSR count +205: ok 4172 # ring membership passed +205: ok 4173 # correct SSSR count +205: ok 4174 # ring membership passed +205: ok 4175 # correct SSSR count +205: ok 4176 # ring membership passed +205: ok 4177 # correct SSSR count +205: ok 4178 # ring membership passed +205: ok 4179 # correct SSSR count +205: ok 4180 # ring membership passed +205: ok 4181 # correct SSSR count +205: ok 4182 # ring membership passed +205: ok 4183 # correct SSSR count +205: ok 4184 # ring membership passed +205: ok 4185 # correct SSSR count +205: ok 4186 # ring membership passed +205: ok 4187 # correct SSSR count +205: ok 4188 # ring membership passed +205: ok 4189 # correct SSSR count +205: ok 4190 # ring membership passed +205: ok 4191 # correct SSSR count +205: ok 4192 # ring membership passed +205: ok 4193 # correct SSSR count +205: ok 4194 # ring membership passed +205: ok 4195 # correct SSSR count +205: ok 4196 # ring membership passed +205: ok 4197 # correct SSSR count +205: ok 4198 # ring membership passed +205: ok 4199 # correct ring bond data +205: ok 4200 # correct ring bond data +205: ok 4201 # correct ring bond data +205: ok 4202 # correct ring bond data +205: ok 4203 # correct ring bond data +205: ok 4204 # correct ring bond data +205: ok 4205 # correct ring bond data +205: ok 4206 # correct ring bond data +205: ok 4207 # correct ring bond data +205: ok 4208 # correct ring bond data +205: ok 4209 # correct ring bond data +205: ok 4210 # correct ring bond data +205: ok 4211 # correct ring 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ring membership passed +205: ok 4239 # correct SSSR count +205: ok 4240 # ring membership passed +205: ok 4241 # correct SSSR count +205: ok 4242 # ring membership passed +205: ok 4243 # correct SSSR count +205: ok 4244 # ring membership passed +205: ok 4245 # correct SSSR count +205: ok 4246 # ring membership passed +205: ok 4247 # correct SSSR count +205: ok 4248 # ring membership passed +205: ok 4249 # correct ring bond data +205: ok 4250 # correct ring bond data +205: ok 4251 # correct ring bond data +205: ok 4252 # correct ring bond data +205: ok 4253 # correct ring bond data +205: ok 4254 # correct ring bond data +205: ok 4255 # correct ring bond data +205: ok 4256 # correct ring bond data +205: ok 4257 # correct ring bond data +205: ok 4258 # correct ring bond data +205: ok 4259 # correct ring bond data +205: ok 4260 # correct ring bond data +205: ok 4261 # correct ring bond data +205: ok 4262 # correct ring bond data +205: ok 4263 # correct ring bond data +205: ok 4264 # correct ring bond data +205: ok 4265 # correct ring bond data +205: ok 4266 # correct ring bond data +205: ok 4267 # SSSR size matches reference +205: ok 4268 # correct SSSR count +205: ok 4269 # ring membership passed +205: ok 4270 # correct SSSR count +205: ok 4271 # ring membership passed +205: ok 4272 # correct SSSR count +205: ok 4273 # ring membership passed +205: ok 4274 # correct SSSR count +205: ok 4275 # ring membership passed +205: ok 4276 # correct SSSR count +205: ok 4277 # ring membership passed +205: ok 4278 # correct SSSR count +205: ok 4279 # ring membership passed +205: ok 4280 # correct SSSR count +205: ok 4281 # ring membership passed +205: ok 4282 # correct SSSR count +205: ok 4283 # ring membership passed +205: ok 4284 # correct SSSR count +205: ok 4285 # ring membership passed +205: ok 4286 # correct SSSR count +205: ok 4287 # ring membership passed +205: ok 4288 # correct SSSR count +205: ok 4289 # ring membership passed +205: ok 4290 # correct SSSR count +205: 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4317 # correct ring bond data +205: ok 4318 # correct ring bond data +205: ok 4319 # correct ring bond data +205: ok 4320 # correct ring bond data +205: ok 4321 # SSSR size matches reference +205: ok 4322 # correct SSSR count +205: ok 4323 # ring membership passed +205: ok 4324 # correct SSSR count +205: ok 4325 # ring membership passed +205: ok 4326 # correct SSSR count +205: ok 4327 # ring membership passed +205: ok 4328 # correct SSSR count +205: ok 4329 # ring membership passed +205: ok 4330 # correct SSSR count +205: ok 4331 # ring membership passed +205: ok 4332 # correct SSSR count +205: ok 4333 # ring membership passed +205: ok 4334 # correct SSSR count +205: ok 4335 # ring membership passed +205: ok 4336 # correct SSSR count +205: ok 4337 # ring membership passed +205: ok 4338 # correct SSSR count +205: ok 4339 # ring membership passed +205: ok 4340 # correct SSSR count +205: ok 4341 # ring membership passed +205: ok 4342 # correct SSSR count +205: ok 4343 # ring membership passed +205: ok 4344 # correct SSSR count +205: ok 4345 # ring membership passed +205: ok 4346 # correct SSSR count +205: ok 4347 # ring membership passed +205: ok 4348 # correct SSSR count +205: ok 4349 # ring membership passed +205: ok 4350 # correct SSSR count +205: ok 4351 # ring membership passed +205: ok 4352 # correct SSSR count +205: ok 4353 # ring membership passed +205: ok 4354 # correct SSSR count +205: ok 4355 # ring membership passed +205: ok 4356 # correct SSSR count +205: ok 4357 # ring membership passed +205: ok 4358 # correct ring bond data +205: ok 4359 # correct ring bond data +205: ok 4360 # correct ring bond data +205: ok 4361 # correct ring bond data +205: ok 4362 # correct ring bond data +205: ok 4363 # correct ring bond data +205: ok 4364 # correct ring bond data +205: ok 4365 # correct ring bond data +205: ok 4366 # correct ring bond data +205: ok 4367 # correct ring bond data +205: ok 4368 # correct ring bond data +205: ok 4369 # correct ring bond data +205: ok 4370 # correct ring bond data +205: ok 4371 # correct ring bond data +205: ok 4372 # correct ring bond data +205: ok 4373 # correct ring bond data +205: ok 4374 # correct ring bond data +205: ok 4375 # correct ring bond data +205: ok 4376 # correct ring bond data +205: ok 4377 # correct ring bond data +205: ok 4378 # SSSR size matches reference +205: ok 4379 # correct SSSR count +205: ok 4380 # ring membership passed +205: ok 4381 # correct SSSR count +205: ok 4382 # ring membership passed +205: ok 4383 # correct SSSR count +205: ok 4384 # ring membership passed +205: ok 4385 # correct SSSR count +205: ok 4386 # ring membership passed +205: ok 4387 # correct SSSR count +205: ok 4388 # ring membership passed +205: ok 4389 # correct SSSR count +205: ok 4390 # ring membership passed +205: ok 4391 # correct SSSR count +205: ok 4392 # ring membership passed +205: ok 4393 # correct SSSR count +205: ok 4394 # ring membership passed +205: ok 4395 # correct SSSR count +205: ok 4396 # ring membership passed +205: ok 4397 # correct SSSR count +205: ok 4398 # ring membership passed +205: ok 4399 # correct SSSR count +205: ok 4400 # ring membership passed +205: ok 4401 # correct SSSR count +205: ok 4402 # ring membership passed +205: ok 4403 # correct SSSR count +205: ok 4404 # ring membership passed +205: ok 4405 # correct SSSR count +205: ok 4406 # ring membership passed +205: ok 4407 # correct SSSR count +205: ok 4408 # ring membership passed +205: ok 4409 # correct SSSR count +205: ok 4410 # ring membership passed +205: ok 4411 # correct SSSR count +205: ok 4412 # ring membership passed +205: ok 4413 # correct SSSR count +205: ok 4414 # ring membership passed +205: ok 4415 # correct SSSR count +205: ok 4416 # ring membership passed +205: ok 4417 # correct ring bond data +205: ok 4418 # correct ring bond data +205: ok 4419 # correct ring bond data +205: ok 4420 # correct ring bond data +205: ok 4421 # correct ring bond data +205: ok 4422 # correct ring bond data +205: ok 4423 # correct ring bond data +205: ok 4424 # correct ring bond data +205: ok 4425 # correct ring bond data +205: ok 4426 # correct ring bond data +205: ok 4427 # correct ring bond data +205: ok 4428 # correct ring bond data +205: ok 4429 # correct ring bond data +205: ok 4430 # correct ring bond data +205: ok 4431 # correct ring bond data +205: ok 4432 # correct ring bond data +205: ok 4433 # correct ring bond data +205: ok 4434 # correct ring bond data +205: ok 4435 # correct ring bond data +205: ok 4436 # correct ring bond data +205: ok 4437 # SSSR size matches reference +205: ok 4438 # correct SSSR count +205: ok 4439 # ring membership passed +205: ok 4440 # correct SSSR count +205: ok 4441 # ring membership passed +205: ok 4442 # correct SSSR count +205: ok 4443 # ring membership passed +205: ok 4444 # correct SSSR count +205: ok 4445 # ring membership passed +205: ok 4446 # correct SSSR count +205: ok 4447 # ring membership passed +205: ok 4448 # correct SSSR count +205: ok 4449 # ring membership passed +205: ok 4450 # correct SSSR count +205: ok 4451 # ring membership passed +205: ok 4452 # correct SSSR count +205: ok 4453 # ring membership passed +205: ok 4454 # correct SSSR count +205: ok 4455 # ring membership passed +205: ok 4456 # correct SSSR count +205: ok 4457 # ring membership passed +205: ok 4458 # correct SSSR count +205: ok 4459 # ring membership passed +205: ok 4460 # correct SSSR count +205: ok 4461 # ring membership passed +205: ok 4462 # correct SSSR count +205: ok 4463 # ring membership passed +205: ok 4464 # correct SSSR count +205: ok 4465 # ring membership passed +205: ok 4466 # correct SSSR count +205: ok 4467 # ring membership passed +205: ok 4468 # correct SSSR count +205: ok 4469 # ring membership passed +205: ok 4470 # correct SSSR count +205: ok 4471 # ring membership passed +205: ok 4472 # correct SSSR count +205: ok 4473 # ring membership passed +205: ok 4474 # correct SSSR count +205: ok 4475 # ring membership passed +205: ok 4476 # correct ring bond data +205: ok 4477 # correct ring bond data +205: ok 4478 # correct ring bond data +205: ok 4479 # correct ring bond data +205: ok 4480 # correct ring bond data +205: ok 4481 # correct ring bond data +205: ok 4482 # correct ring bond data +205: ok 4483 # correct ring bond data +205: ok 4484 # correct ring bond data +205: ok 4485 # correct ring bond data +205: ok 4486 # correct ring bond data +205: ok 4487 # correct ring bond data +205: ok 4488 # correct ring bond data +205: ok 4489 # correct ring bond data +205: ok 4490 # correct ring bond data +205: ok 4491 # correct ring bond data +205: ok 4492 # correct ring bond data +205: ok 4493 # correct ring bond data +205: ok 4494 # correct ring bond data +205: ok 4495 # correct ring bond data +205: ok 4496 # correct ring bond data +205: ok 4497 # SSSR size matches reference +205: ok 4498 # correct SSSR count +205: ok 4499 # ring membership passed +205: ok 4500 # correct SSSR count +205: ok 4501 # ring membership passed +205: ok 4502 # correct SSSR count +205: ok 4503 # ring membership passed +205: ok 4504 # correct SSSR count +205: ok 4505 # ring membership passed +205: ok 4506 # correct SSSR count +205: ok 4507 # ring membership passed +205: ok 4508 # correct SSSR count +205: ok 4509 # ring membership passed +205: ok 4510 # correct SSSR count +205: ok 4511 # ring membership passed +205: ok 4512 # correct SSSR count +205: ok 4513 # ring membership passed +205: ok 4514 # correct SSSR count +205: ok 4515 # ring membership passed +205: ok 4516 # correct SSSR count +205: ok 4517 # ring membership passed +205: ok 4518 # correct SSSR count +205: ok 4519 # ring membership passed +205: ok 4520 # correct SSSR count +205: ok 4521 # ring membership passed +205: ok 4522 # correct SSSR count +205: ok 4523 # ring membership passed +205: ok 4524 # correct SSSR count +205: ok 4525 # ring membership passed +205: ok 4526 # correct SSSR count +205: ok 4527 # ring membership passed +205: ok 4528 # correct SSSR count +205: ok 4529 # ring membership passed +205: ok 4530 # correct SSSR count +205: ok 4531 # ring membership passed +205: ok 4532 # correct SSSR count +205: ok 4533 # ring membership passed +205: ok 4534 # correct SSSR count +205: ok 4535 # ring membership passed +205: ok 4536 # correct SSSR count +205: ok 4537 # ring membership passed +205: ok 4538 # correct ring bond data +205: ok 4539 # correct ring bond data +205: ok 4540 # correct ring bond data +205: ok 4541 # correct ring bond data +205: ok 4542 # correct ring bond data +205: ok 4543 # correct ring bond data +205: ok 4544 # correct ring bond data +205: ok 4545 # correct ring bond data +205: ok 4546 # correct ring bond data +205: ok 4547 # correct ring bond data +205: ok 4548 # correct ring bond data +205: ok 4549 # correct ring bond data +205: ok 4550 # correct ring bond data +205: ok 4551 # correct ring bond data +205: ok 4552 # correct ring bond data +205: ok 4553 # correct ring bond data +205: ok 4554 # correct ring bond data +205: ok 4555 # correct ring bond data +205: ok 4556 # correct ring bond data +205: ok 4557 # correct ring bond data +205: ok 4558 # correct ring bond data +205: ok 4559 # SSSR size matches reference +205: ok 4560 # correct SSSR count +205: ok 4561 # ring membership passed +205: ok 4562 # correct SSSR count +205: ok 4563 # ring membership passed +205: ok 4564 # correct SSSR count +205: ok 4565 # ring membership passed +205: ok 4566 # correct SSSR count +205: ok 4567 # ring membership passed +205: ok 4568 # correct SSSR count +205: ok 4569 # ring membership passed +205: ok 4570 # correct SSSR count +205: ok 4571 # ring membership passed +205: ok 4572 # correct SSSR count +205: ok 4573 # ring membership passed +205: ok 4574 # correct SSSR count +205: ok 4575 # ring membership passed +205: ok 4576 # correct SSSR count +205: ok 4577 # ring membership passed +205: ok 4578 # correct SSSR count +205: ok 4579 # ring membership passed +205: ok 4580 # correct SSSR count +205: ok 4581 # ring membership passed +205: ok 4582 # correct SSSR count +205: ok 4583 # ring membership passed +205: ok 4584 # correct SSSR count +205: ok 4585 # ring membership passed +205: ok 4586 # correct SSSR count +205: ok 4587 # ring membership passed +205: ok 4588 # correct SSSR count +205: ok 4589 # ring membership passed +205: ok 4590 # correct SSSR count +205: ok 4591 # ring membership passed +205: ok 4592 # correct SSSR count +205: ok 4593 # ring membership passed +205: ok 4594 # correct SSSR count +205: ok 4595 # ring membership passed +205: ok 4596 # correct SSSR count +205: ok 4597 # ring membership passed +205: ok 4598 # correct SSSR count +205: ok 4599 # ring membership passed +205: ok 4600 # correct ring bond data +205: ok 4601 # correct ring bond data +205: ok 4602 # correct ring bond data +205: ok 4603 # correct ring bond data +205: ok 4604 # correct ring bond data +205: ok 4605 # correct ring bond data +205: ok 4606 # correct ring bond data +205: ok 4607 # correct ring bond data +205: ok 4608 # correct ring bond data +205: ok 4609 # correct ring bond data +205: ok 4610 # correct ring bond data +205: ok 4611 # correct ring bond data +205: ok 4612 # correct ring bond data +205: ok 4613 # correct ring bond data +205: ok 4614 # correct ring bond data +205: ok 4615 # correct ring bond data +205: ok 4616 # correct ring bond data +205: ok 4617 # correct ring bond data +205: ok 4618 # correct ring bond data +205: ok 4619 # correct ring bond data +205: ok 4620 # correct ring bond data +205: ok 4621 # SSSR size matches reference +205: ok 4622 # correct SSSR count +205: ok 4623 # ring membership passed +205: ok 4624 # correct SSSR count +205: ok 4625 # ring membership passed +205: ok 4626 # correct SSSR count +205: ok 4627 # ring membership passed +205: ok 4628 # correct SSSR count +205: ok 4629 # ring membership passed +205: ok 4630 # correct SSSR count +205: ok 4631 # ring membership passed +205: ok 4632 # correct SSSR count +205: ok 4633 # ring membership passed +205: ok 4634 # correct SSSR count +205: ok 4635 # ring membership passed +205: ok 4636 # correct SSSR count +205: ok 4637 # ring membership passed +205: ok 4638 # correct SSSR count +205: ok 4639 # ring membership passed +205: ok 4640 # correct SSSR count +205: ok 4641 # ring membership passed +205: ok 4642 # correct SSSR count +205: ok 4643 # ring membership passed +205: ok 4644 # correct SSSR count +205: ok 4645 # ring membership passed +205: ok 4646 # correct SSSR count +205: ok 4647 # ring membership passed +205: ok 4648 # correct SSSR count +205: ok 4649 # ring membership passed +205: ok 4650 # correct SSSR count +205: ok 4651 # ring membership passed +205: ok 4652 # correct SSSR count +205: ok 4653 # ring membership passed +205: ok 4654 # correct SSSR count +205: ok 4655 # ring membership passed +205: ok 4656 # correct SSSR count +205: ok 4657 # ring membership passed +205: ok 4658 # correct SSSR count +205: ok 4659 # ring membership passed +205: ok 4660 # correct SSSR count +205: ok 4661 # ring membership passed +205: ok 4662 # correct ring bond data +205: ok 4663 # correct ring bond data +205: ok 4664 # correct ring bond data +205: ok 4665 # correct ring bond data +205: ok 4666 # correct ring bond data +205: ok 4667 # correct ring bond data +205: ok 4668 # correct ring bond data +205: ok 4669 # correct ring bond data +205: ok 4670 # correct ring bond data 206: ok 135 # molecule passed tests 206: ok 136 # molecule passed tests 206: ok 137 # molecule passed tests @@ -128490,6 +79391,42752 @@ 206: ok 271 # molecule passed tests 206: ok 272 # molecule passed tests 206: 1..272 +208: # Testing SMILES self-matching using SMARTS... +208: ok 1 # SMARTS matched the SMILES molecule +208: ok 2 # SMARTS matched the SMILES molecule +208: ok 3 # SMARTS matched the SMILES molecule +208: ok 4 # SMARTS matched the SMILES molecule +208: ok 5 # SMARTS matched the SMILES molecule +208: ok 6 # SMARTS matched the SMILES molecule +208: ok 7 # SMARTS matched the SMILES molecule +208: ok 8 # SMARTS matched the SMILES molecule +208: ok 9 # SMARTS matched the SMILES molecule +208: ok 10 # SMARTS matched the SMILES molecule +208: ok 11 # SMARTS matched the SMILES molecule +208: ok 12 # SMARTS matched the SMILES molecule +208: ok 13 # SMARTS matched the SMILES molecule +208: ok 14 # SMARTS matched the SMILES molecule +208: ok 15 # SMARTS matched the SMILES molecule +208: ok 16 # SMARTS matched the SMILES molecule +208: ok 17 # SMARTS matched the SMILES molecule +208: ok 18 # SMARTS matched the SMILES molecule +208: ok 19 # SMARTS matched the SMILES molecule +208: ok 20 # SMARTS matched the SMILES molecule +208: ok 21 # SMARTS matched the SMILES molecule +208: ok 22 # SMARTS matched the SMILES molecule +208: ok 23 # SMARTS matched the SMILES molecule +208: ok 24 # SMARTS matched the SMILES molecule +208: ok 25 # SMARTS matched the SMILES molecule +208: ok 26 # SMARTS matched the SMILES molecule +208: ok 27 # SMARTS matched the SMILES molecule +208: ok 28 # SMARTS matched the SMILES molecule +208: ok 29 # SMARTS matched the SMILES molecule +208: ok 30 # SMARTS matched the SMILES molecule +208: ok 31 # SMARTS matched the SMILES molecule +208: ok 32 # SMARTS matched the SMILES molecule +208: ok 33 # SMARTS matched the SMILES molecule +208: ok 34 # SMARTS matched the SMILES molecule +208: ok 35 # SMARTS matched the SMILES molecule +208: ok 36 # SMARTS matched the SMILES molecule +208: ok 37 # SMARTS matched the SMILES molecule +208: ok 38 # SMARTS matched the SMILES molecule +208: ok 39 # SMARTS matched the SMILES molecule +208: ok 40 # SMARTS matched the SMILES molecule +208: ok 41 # SMARTS matched the SMILES molecule +208: ok 42 # SMARTS matched the SMILES molecule +208: ok 43 # SMARTS matched the SMILES molecule +208: ok 44 # SMARTS matched the SMILES molecule +208: ok 45 # SMARTS matched the SMILES molecule +208: ok 46 # SMARTS matched the SMILES molecule +208: ok 47 # SMARTS matched the SMILES molecule +208: ok 48 # SMARTS matched the SMILES molecule +208: ok 49 # SMARTS matched the SMILES molecule +208: ok 50 # SMARTS matched the SMILES molecule +208: ok 51 # SMARTS matched the SMILES molecule +208: ok 52 # SMARTS matched the SMILES molecule +208: ok 53 # SMARTS matched the SMILES molecule +208: ok 54 # SMARTS matched the SMILES molecule +208: ok 55 # SMARTS matched the SMILES molecule +208: ok 56 # SMARTS matched the SMILES molecule +208: ok 57 # SMARTS matched the SMILES molecule +208: ok 58 # SMARTS matched the SMILES molecule +208: ok 59 # SMARTS matched the SMILES molecule +208: ok 60 # SMARTS matched the SMILES molecule +208: ok 61 # SMARTS matched the SMILES molecule +208: ok 62 # SMARTS matched the SMILES molecule +208: ok 63 # SMARTS matched the SMILES molecule +208: ok 64 # SMARTS matched the SMILES molecule +208: ok 65 # SMARTS matched the SMILES molecule +208: ok 66 # SMARTS matched the SMILES molecule +208: ok 67 # SMARTS matched the SMILES molecule +208: ok 68 # SMARTS matched the SMILES molecule +208: ok 69 # SMARTS matched the SMILES molecule +208: ok 70 # SMARTS matched the SMILES molecule +208: ok 71 # SMARTS matched the SMILES molecule +208: ok 72 # SMARTS matched the SMILES molecule +208: ok 73 # SMARTS matched the SMILES molecule +208: ok 74 # SMARTS matched the SMILES molecule +208: ok 75 # SMARTS matched the SMILES molecule +208: ok 76 # SMARTS matched the SMILES molecule +208: ok 77 # SMARTS matched the SMILES molecule +208: ok 78 # SMARTS matched the SMILES molecule +208: ok 79 # SMARTS matched the SMILES molecule +208: ok 80 # SMARTS matched the SMILES molecule +208: ok 81 # SMARTS matched the SMILES molecule +208: ok 82 # SMARTS matched the SMILES molecule +208: ok 83 # SMARTS matched the SMILES molecule +208: ok 84 # SMARTS matched the SMILES molecule +208: ok 85 # SMARTS matched the SMILES molecule +208: ok 86 # SMARTS matched the SMILES molecule +208: ok 87 # SMARTS matched the SMILES molecule +208: ok 88 # SMARTS matched the SMILES molecule +208: ok 89 # SMARTS matched the SMILES molecule +208: ok 90 # SMARTS matched the SMILES molecule +208: ok 91 # SMARTS matched the SMILES molecule +208: ok 92 # SMARTS matched the SMILES molecule +208: ok 93 # SMARTS matched the SMILES molecule +208: ok 94 # SMARTS matched the SMILES molecule +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 1) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 2) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 3) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 4) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 5) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 6) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 7) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 8) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 9) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 10) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 11) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 12) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 13) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 14) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 15) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 16) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 17) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 18) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 19) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 20) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 21) +202: ============================== +202: *** Open Babel Warning in parseAtomRecord +202: WARNING: Problems reading a PDB file +202: Problems reading a HETATM or ATOM record. +202: According to the PDB specification, +202: columns 77-78 should contain the element symbol of an atom. +202: but OpenBabel found ' ' (atom 22) +202: # Unit tests for OBMol +202: ok 1 +202: ok 2! +202: ok 3! +202: ok 4! +202: ok 5! +202: ok 6! +202: ok 7! +202: ok 8! +202: 1..6 +183/229 Test #202: test_pdbreadfile_4 ............... Passed 0.25 sec +209: # Testing unit cell transformations ... +209: 1..12 +209: ok 1 # a distance +209: ok 2 # b distance +209: ok 3 # c distance +209: ok 4 # alpha angle +209: ok 5 # beta angle +209: ok 6 # gamma angle +209: ok 7 # a distance +209: ok 8 # b distance +209: ok 9 # c distance +209: ok 10 # a angle +209: ok 11 # beta angle +209: ok 12 # gamma angle +209: # Testing unit cell coordinate functions ... +209: 13..24 +209: ok 13 # wrapped cartesian x +209: ok 14 # wrapped cartesian y +209: ok 15 # wrapped cartesian z +209: ok 16 # wrapped fractional x +209: ok 17 # wrapped fractional y +209: ok 18 # wrapped fractional z +209: ok 19 # cart2frac x +209: ok 20 # cart2frac y +209: ok 21 # cart2frac z +209: ok 22 # frac2cart x +209: ok 23 # frac2cart y +209: ok 24 # frac2cart z +209: # cell volume 45.64 +209: # lattice type 2 +209: # cell volume 45.64 +209: # lattice type 2 +184/229 Test #209: test_unitcell_1 .................. Passed 0.20 sec +203: # Asp +203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O +203: ok 1 +203: #pH = 3.9 : [NH3+]C(CC(=O)[O-])C(=O)O +203: ok 2 +203: #pH = 7.4 : [NH3+]C(CC(=O)[O-])C(=O)[O-] +203: ok 3 +203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-] +203: ok 4 +203: # Glu +203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O +203: ok 5 +203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] +203: #pH = 7.4 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] +203: ok 6 +203: #pH = 13.0 : NC(CCC(=O)[O-])C(=O)[O-] +203: ok 7 +203: # His +203: #pH = 1.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)O +203: ok 8 +203: #pH = 5.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)[O-] +203: ok 9 +203: #pH = 7.4 : [NH3+]C(Cc1nc[nH]c1)C(=O)[O-] +203: ok 10 +203: #pH = 13.0 : NC(Cc1nc[nH]c1)C(=O)[O-] +203: ok 11 +203: # Lys +203: #pH = 1.0 : [NH3+]C(CCCC[NH3+])C(=O)O +203: ok 12 +203: #pH = 7.4 : [NH3+]C(CCCC[NH3+])C(=O)[O-] +203: ok 13 +203: #pH = 9.0 : [NH3+]C(CCCC[NH3+])C(=O)[O-] +203: #pH = 13.0 : NC(CCCCN)C(=O)[O-] +203: ok 14 +203: # Tyr +203: #pH = 1.0 : [NH3+]C(Cc1ccc(O)cc1)C(=O)O +203: ok 15 +203: #pH = 7.4 : [NH3+]C(Cc1ccc(O)cc1)C(=O)[O-] +203: ok 16 +203: #pH = 10.05 : NC(Cc1ccc(O)cc1)C(=O)[O-] +203: ok 17 +203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-] +203: ok 18 +203: # Arg +203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O +203: ok 19 +203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-] +203: ok 20 +203: #pH = 11.0 : NC(CCCNC(=[NH2+])N)C(=O)[O-] +203: ok 21 +203: #pH = 13.0 : NC(CCCNC(=N)N)C(=O)[O-] +203: ok 22 +203: # Gly-Gly +203: #pH = 1.0 : [NH3+]CC(=O)NCC(=O)O +203: ok 23 +203: #pH = 7.4 : [NH3+]CC(=O)NCC(=O)[O-] +203: ok 24 +203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] +203: ok 25 +203: 1..25 +185/229 Test #203: test_phmodel_1 ................... Passed 0.24 sec +201: # Unit tests for OBMol +201: ok 1 +201: ok 2! +201: ok 3! +201: ok 4! +201: ok 5! +201: ok 6! +201: ok 7! +201: ok 8! +201: 1..6 +186/229 Test #201: test_pdbreadfile_3 ............... Passed 0.25 sec +179: ok 1 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +210: # Unit tests for OBMol +210: ok 1 +210: ok 2! +210: ok 3! +210: ok 4! +210: ok 5! +210: 1..5 +181: ok 1 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +180: ok 1 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : cudpas.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- +182: ok 1 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : cudpas.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +204: # Unit tests for OBResidue +204: ok 1 +204: ok 2 +204: ok 3 +204: ok 4 # ALA +204: ok 5 # ARG +204: ok 6 # ASN +204: ok 7 # ASP +204: ok 8 # CYS +204: ok 9 # GLU +204: ok 10 # GLN +204: ok 11 # GLY +204: ok 12 # HIS +204: ok 13 # ILE +204: ok 14 # LEU +204: ok 15 # LYS +204: ok 16 # MET +204: ok 17 # PHE +204: ok 18 # PRO +204: ok 19 # SER +204: ok 20 # THR +204: ok 21 # TRP +204: ok 22 # TYR +204: ok 23 # VAL +204: ok 24 # A +204: ok 25 # C +204: ok 26 # G +204: ok 27 # T +204: ok 28 # U +204: ============================== +204: *** Open Babel Warning in ParseSmiles +204: Failed to kekulize aromatic SMILES +204: +204: ok 29 # found ligand, not residue c1ccccc1 +204: ok 30 # found ligand, not residue c1cccn[H]1 +204: ok 31 # found ligand, not residue CC(=O)CCN +204: ok 32 # ALA VAL +204: ok 33 # CYS LEU +204: 1..33 +214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +217: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +187/229 Test #206: test_smartstest_1 ................ Passed 0.23 sec +188/229 Test #210: test_cmlreadfile_1 ............... Passed 0.19 sec +test 223 + Start 223: pybindtest_bindings + +223: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_bindings.cmake" +223: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +223: Test timeout computed to be: 1500 +test 224 + Start 224: pybindtest__pybel + +224: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" +224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +224: Test timeout computed to be: 1500 +test 225 + Start 225: pybindtest_example + +225: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" +225: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +225: Test timeout computed to be: 1500 +test 226 + Start 226: pybindtest_obconv_writers + +226: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" +226: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +226: Test timeout computed to be: 1500 +test 227 + Start 227: pybindtest_cdjsonformat + +227: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" +227: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +227: Test timeout computed to be: 1500 +test 228 + Start 228: pybindtest_pcjsonformat + +228: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" +228: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +228: Test timeout computed to be: 1500 +test 229 + Start 229: pybindtest_roundtrip + +229: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" +229: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +229: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta2_176.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta6_177.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tcw_im1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tez_hdf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfj_dka.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfz_869.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tg5_645.sdf +61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_f89.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1to9_hmh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tou_b1v.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tow_crz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqs_sso.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqu_gha.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqv_sse.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqw_blt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsl_a15.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tve_178.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvo_frz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tw3_ert.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1twn_ver.sdf +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N +61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyh_pu0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyi_puz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyk_pux.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uym_pu3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyr_d1l.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uys_h1l.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uz1_ifl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uzw_cdh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v08_ntz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v0o_inr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1a_kdg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1j_fa3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1k_3fp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2h_gun.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2o_anh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v39_m7g.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3q_2di.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3x_d76.sdf +174: ok 519 # charge +174: ok 520 # charge +174: ok 521 # charge +174: ok 522 # charge +174: ok 523 # charge +174: ok 524 # charge +174: ok 525 # charge +174: ok 526 # charge +174: ok 527 # charge +174: ok 528 # charge +174: ok 529 # charge +174: ok 530 # charge +174: ok 531 # charge +174: ok 532 # charge +174: ok 533 # charge +174: ok 534 # charge +174: ok 535 # dipole +174: ok 536 # charge +174: ok 537 # charge +174: ok 538 # charge +174: ok 539 # charge +174: ok 540 # charge +174: ok 541 # charge +174: ok 542 # charge +174: ok 543 # charge +174: ok 544 # charge +174: ok 545 # charge +174: ok 546 # charge +174: ok 547 # charge +174: ok 548 # charge +174: ok 549 # charge +174: ok 550 # charge +174: ok 551 # charge +174: ok 552 # charge +174: ok 553 # charge +174: ok 554 # charge +174: ok 555 # charge +174: ok 556 # charge +174: ok 557 # charge +174: ok 558 # charge +174: ok 559 # charge +174: ok 560 # charge +174: ok 561 # charge +174: ok 562 # charge +174: ok 563 # dipole +174: ok 564 # charge +174: ok 565 # charge +174: ok 566 # charge +174: ok 567 # charge +174: ok 568 # charge +174: ok 569 # charge +174: ok 570 # charge +174: ok 571 # charge +174: ok 572 # charge +174: ok 573 # charge +174: ok 574 # charge +174: ok 575 # charge +174: ok 576 # charge +174: ok 577 # charge +174: ok 578 # charge +174: ok 579 # charge +174: ok 580 # charge +174: ok 581 # charge +174: ok 582 # charge +174: ok 583 # charge +174: ok 584 # charge +174: ok 585 # charge +174: ok 586 # charge +174: ok 587 # charge +174: ok 588 # charge +174: ok 589 # charge +174: ok 590 # charge +174: ok 591 # charge +174: ok 592 # charge +174: ok 593 # charge +174: ok 594 # charge +174: ok 595 # charge +174: ok 596 # charge +174: ok 597 # charge +174: ok 598 # charge +174: ok 599 # charge +174: ok 600 # charge +174: ok 601 # charge +174: ok 602 # charge +174: ok 603 # charge +174: ok 604 # charge +174: ok 605 # charge +174: ok 606 # charge +174: ok 607 # charge +174: ok 608 # charge +174: ok 609 # charge +174: ok 610 # charge +174: ok 611 # charge +174: ok 612 # charge +174: ok 613 # charge +174: ok 614 # charge +174: ok 615 # charge +174: ok 616 # charge +174: ok 617 # charge +174: ok 618 # charge +174: ok 619 # charge +174: ok 620 # charge +174: ok 621 # charge +174: ok 622 # charge +174: ok 623 # charge +174: ok 624 # charge +174: ok 625 # charge +174: ok 626 # charge +174: 1..626 +177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) +177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00) +177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01) +177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01) +177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00) +177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00) +177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00) +177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01) +177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01) +177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00) +177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00) +177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09) +177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08) +177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12) +177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00) +177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00) +177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08) +177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06) +177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01) +177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00) +177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00) +177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07) +177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00) +177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03) +177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07) +177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00) +177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00) +177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00) +177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11) +177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01) +177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00) +177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) +177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) +177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) +177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) +177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) +177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) +177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01) +177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03) +177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00) +177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00) +177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00) +177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04) +177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13) +177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00) +177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03) +177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01) +177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00) +177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00) +177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03) +177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01) +177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02) +177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02) +177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00) +177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00) +177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00) +177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04) +177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11) +177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00) +177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00) +177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00) +177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01) +177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01) +177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00) +177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00) +177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00) +177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03) +177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02) +177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00) +177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01) +177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00) +177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00) +177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) +177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) +177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) +177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) +177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) +177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) +177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00) +177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00) +177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06) +177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00) +177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00) +177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06) +177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00) +177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00) +177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00) +177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05) +177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00) +177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00) +177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04) +177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00) +177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00) +177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00) +177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03) +177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00) +177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00) +177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08) +177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00) +177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00) +177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00) +177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06) +177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05) +177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04) +177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00) +177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00) +177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05) +177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01) +177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05) +177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00) +177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00) +177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24) +177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) +177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) +177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) +177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) +177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05) +177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03) +177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06) +177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00) +177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00) +177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61) +177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56) +177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01) +177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00) +177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00) +177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13) +177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03) +177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03) +177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00) +177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00) +177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25) +177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21) +177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04) +177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00) +177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00) +177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10) +177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28) +177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00) +177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00) +177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00) +177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16) +177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16) +177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01) +177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) +177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) +185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) +185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) +185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) +185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) +185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) +185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) +185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) +185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) +185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) +185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) +185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) +185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) +185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) +185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) +185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) +185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) +185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) +185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) +185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) +185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) +185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) +185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) +185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) +185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) +185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) +185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) +185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) +185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) +185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) +185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) +185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) +185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) +185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) +185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) +185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) +185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) +185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) +185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) +185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) +185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) +185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) +185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) +185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) +185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) +185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) +185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) +185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) +185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) +185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) +185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) +185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) +185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) +185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) +185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) +185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) +185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) +185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) +185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) +185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) +185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) +185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) +185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) +185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) +185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) +185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) +185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) +185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) +185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) +185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) +185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) +185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) +185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) +185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) +185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) +185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) +185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) +185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) +185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) +185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) +185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) +185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) +185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) +185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) +185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) +185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) +185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) +185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) +185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) +185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) +185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) +185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) +185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) +185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) +185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) +185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) +185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) +185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) +185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) +185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) +185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) +185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) +185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) +185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) +185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) +185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) +185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) +185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) +185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) +185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) +185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) +185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) +185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) +185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) +185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) +185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) +185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) +185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) +185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) +185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) +185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) +194: ok 15001 +194: ok 15002 +194: ok 15003 +194: ok 15004 +194: ok 15005 +194: ok 15006 +194: ok 15007 +194: ok 15008 +194: ok 15009 +194: ok 15010 +194: ok 15011 +194: ok 15012 +194: ok 15013 +194: ok 15014 +194: ok 15015 +194: ok 15016 +194: ok 15017 +194: ok 15018 +194: ok 15019 +194: ok 15020 +194: ok 15021 +194: ok 15022 +194: ok 15023 +194: ok 15024 +194: ok 15025 +194: ok 15026 +194: ok 15027 +194: ok 15028 +194: ok 15029 +194: ok 15030 +194: ok 15031 +194: ok 15032 +194: ok 15033 +194: ok 15034 +194: ok 15035 +194: ok 15036 +194: ok 15037 +194: ok 15038 +194: ok 15039 +194: ok 15040 +194: ok 15041 +194: ok 15042 +194: ok 15043 +194: ok 15044 +194: ok 15045 +194: ok 15046 +194: ok 15047 +194: ok 15048 +194: ok 15049 +194: ok 15050 +194: ok 15051 +194: ok 15052 +194: ok 15053 +194: ok 15054 +194: ok 15055 +194: ok 15056 +194: ok 15057 +194: ok 15058 +194: ok 15059 +194: ok 15060 +194: ok 15061 +194: ok 15062 +194: ok 15063 +194: ok 15064 +194: ok 15065 +194: ok 15066 +194: ok 15067 +194: ok 15068 +194: ok 15069 +194: ok 15070 +194: ok 15071 +194: ok 15072 +194: ok 15073 +194: ok 15074 +194: ok 15075 +194: ok 15076 +194: ok 15077 +194: ok 15078 +194: ok 15079 +194: ok 15080 +194: ok 15081 +194: ok 15082 +194: ok 15083 +194: ok 15084 +194: ok 15085 +194: ok 15086 +194: ok 15087 +194: ok 15088 +194: ok 15089 +194: ok 15090 +194: ok 15091 +194: ok 15092 +194: ok 15093 +194: ok 15094 +194: ok 15095 +194: ok 15096 +194: ok 15097 +194: ok 15098 +194: ok 15099 +194: ok 15100 +194: ok 15101 +194: ok 15102 +194: ok 15103 +194: ok 15104 +194: ok 15105 +194: ok 15106 +194: ok 15107 +194: ok 15108 +194: ok 15109 +194: ok 15110 +194: ok 15111 +194: ok 15112 +194: ok 15113 +194: ok 15114 +194: ok 15115 +194: ok 15116 +194: ok 15117 +194: ok 15118 +194: ok 15119 +194: ok 15120 +194: ok 15121 +194: ok 15122 +194: ok 15123 +194: ok 15124 +194: ok 15125 +194: ok 15126 +194: ok 15127 +194: ok 15128 +194: ok 15129 +194: ok 15130 +194: ok 15131 +194: ok 15132 +194: ok 15133 +194: ok 15134 +194: ok 15135 +194: ok 15136 +194: ok 15137 +194: ok 15138 +194: ok 15139 +194: ok 15140 +194: ok 15141 +194: ok 15142 +194: ok 15143 +194: ok 15144 +194: ok 15145 +194: ok 15146 +194: ok 15147 +194: ok 15148 +194: ok 15149 +194: ok 15150 +194: ok 15151 +194: ok 15152 +194: ok 15153 +194: ok 15154 +194: ok 15155 +194: ok 15156 +194: ok 15157 +194: ok 15158 +194: ok 15159 +194: ok 15160 +194: ok 15161 +194: ok 15162 +194: ok 15163 +194: ok 15164 +194: ok 15165 +194: ok 15166 +194: ok 15167 +194: ok 15168 +194: ok 15169 +194: ok 15170 +194: ok 15171 +194: ok 15172 +194: ok 15173 +194: ok 15174 +194: ok 15175 +194: ok 15176 +194: ok 15177 +194: ok 15178 +194: ok 15179 +194: ok 15180 +194: ok 15181 +194: ok 15182 +194: ok 15183 +194: ok 15184 +194: ok 15185 +194: ok 15186 +194: ok 15187 +194: ok 15188 +194: ok 15189 +194: ok 15190 +194: ok 15191 +194: ok 15192 +194: ok 15193 +194: ok 15194 +194: ok 15195 +194: ok 15196 +194: ok 15197 +194: ok 15198 +194: ok 15199 +194: ok 15200 +194: ok 15201 +194: ok 15202 +194: ok 15203 +194: ok 15204 +194: ok 15205 +194: ok 15206 +194: ok 15207 +194: ok 15208 +194: ok 15209 +194: ok 15210 +194: ok 15211 +194: ok 15212 +194: ok 15213 +194: ok 15214 +194: ok 15215 +194: ok 15216 +194: ok 15217 +194: ok 15218 +194: ok 15219 +194: ok 15220 +194: ok 15221 +194: ok 15222 +194: ok 15223 +194: ok 15224 +194: ok 15225 +194: ok 15226 +194: ok 15227 +194: ok 15228 +194: ok 15229 +194: ok 15230 +194: ok 15231 +194: ok 15232 +194: ok 15233 +194: ok 15234 +194: ok 15235 +194: ok 15236 +194: ok 15237 +194: ok 15238 +194: ok 15239 +194: ok 15240 +194: ok 15241 +194: ok 15242 +194: ok 15243 +194: ok 15244 +194: ok 15245 +194: ok 15246 +194: ok 15247 +194: ok 15248 +194: ok 15249 +194: ok 15250 +194: ok 15251 +194: ok 15252 +194: ok 15253 +194: ok 15254 +194: ok 15255 +194: ok 15256 +194: ok 15257 +194: ok 15258 +194: ok 15259 +194: ok 15260 +194: ok 15261 +194: ok 15262 +194: ok 15263 +194: ok 15264 +194: ok 15265 +194: ok 15266 +194: ok 15267 +194: ok 15268 +194: ok 15269 +194: ok 15270 +194: ok 15271 +194: ok 15272 +194: ok 15273 +194: ok 15274 +194: ok 15275 +194: ok 15276 +194: ok 15277 +194: ok 15278 +194: ok 15279 +194: ok 15280 +194: ok 15281 +194: ok 15282 +194: ok 15283 +194: ok 15284 +194: ok 15285 +194: ok 15286 +194: ok 15287 +194: ok 15288 +194: ok 15289 +194: ok 15290 +194: ok 15291 +194: ok 15292 +194: ok 15293 +194: ok 15294 +194: ok 15295 +194: ok 15296 +194: ok 15297 +194: ok 15298 +194: ok 15299 +194: ok 15300 +194: ok 15301 +194: ok 15302 +194: ok 15303 +194: ok 15304 +194: ok 15305 +194: ok 15306 +194: ok 15307 +194: ok 15308 +194: ok 15309 +194: ok 15310 +194: ok 15311 +194: ok 15312 +194: ok 15313 +194: ok 15314 +194: ok 15315 +194: ok 15316 +194: ok 15317 +194: ok 15318 +194: ok 15319 +194: ok 15320 +194: ok 15321 +194: ok 15322 +194: ok 15323 +194: ok 15324 +194: ok 15325 +194: ok 15326 +194: ok 15327 +194: ok 15328 +194: ok 15329 +194: ok 15330 +194: ok 15331 +194: ok 15332 +194: ok 15333 +194: ok 15334 +194: ok 15335 +194: ok 15336 +194: ok 15337 +194: ok 15338 +194: ok 15339 +194: ok 15340 +194: ok 15341 +194: ok 15342 +194: ok 15343 +194: ok 15344 +194: ok 15345 +194: ok 15346 +194: ok 15347 +194: ok 15348 +194: ok 15349 +194: ok 15350 +194: ok 15351 +194: ok 15352 +194: ok 15353 +194: ok 15354 +194: ok 15355 +194: ok 15356 +194: ok 15357 +194: ok 15358 +194: ok 15359 +194: ok 15360 +194: ok 15361 +194: ok 15362 +194: ok 15363 +194: ok 15364 +194: ok 15365 +194: ok 15366 +194: ok 15367 +194: ok 15368 +194: ok 15369 +194: ok 15370 +194: ok 15371 +194: ok 15372 +194: ok 15373 +194: ok 15374 +194: ok 15375 +194: ok 15376 +194: ok 15377 +194: ok 15378 +194: ok 15379 +194: ok 15380 +194: ok 15381 +194: ok 15382 +194: ok 15383 +194: ok 15384 +194: ok 15385 +194: ok 15386 +194: ok 15387 +194: ok 15388 +194: ok 15389 +194: ok 15390 +194: ok 15391 +194: ok 15392 +194: ok 15393 +194: ok 15394 +194: ok 15395 +194: ok 15396 +194: ok 15397 +194: ok 15398 +194: ok 15399 +194: ok 15400 +194: ok 15401 +194: ok 15402 +194: ok 15403 +194: ok 15404 +194: ok 15405 +194: ok 15406 +194: ok 15407 +194: ok 15408 +194: ok 15409 +194: ok 15410 +194: ok 15411 +194: ok 15412 +194: ok 15413 +194: ok 15414 +194: ok 15415 +194: ok 15416 +194: ok 15417 +194: ok 15418 +194: ok 15419 +194: ok 15420 +194: ok 15421 +194: ok 15422 +194: ok 15423 +194: ok 15424 +194: ok 15425 +194: ok 15426 +194: ok 15427 +194: ok 15428 +194: ok 15429 +194: ok 15430 +194: ok 15431 +194: ok 15432 +194: ok 15433 +194: ok 15434 +194: ok 15435 +194: ok 15436 +194: ok 15437 +194: ok 15438 +194: ok 15439 +194: ok 15440 +194: ok 15441 +194: ok 15442 +194: ok 15443 +194: ok 15444 +194: ok 15445 +194: ok 15446 +194: ok 15447 +194: ok 15448 +194: ok 15449 +194: ok 15450 +194: ok 15451 +194: ok 15452 +194: ok 15453 +194: ok 15454 +194: ok 15455 +194: ok 15456 +194: ok 15457 +194: ok 15458 +194: ok 15459 +194: ok 15460 +194: ok 15461 +194: ok 15462 +194: ok 15463 +194: ok 15464 +194: ok 15465 +194: ok 15466 +194: ok 15467 +194: ok 15468 +194: ok 15469 +194: ok 15470 +194: ok 15471 +194: ok 15472 +194: ok 15473 +194: ok 15474 +194: ok 15475 +194: ok 15476 +194: ok 15477 +194: ok 15478 +194: ok 15479 +194: ok 15480 +194: ok 15481 +194: ok 15482 +194: ok 15483 +194: ok 15484 +194: ok 15485 +194: ok 15486 +194: ok 15487 +194: ok 15488 +194: ok 15489 +194: ok 15490 +194: ok 15491 +194: ok 15492 +194: ok 15493 +194: ok 15494 +194: ok 15495 +194: ok 15496 +194: ok 15497 +194: ok 15498 +194: ok 15499 +194: ok 15500 +194: ok 15501 +194: ok 15502 +194: ok 15503 +194: ok 15504 +194: ok 15505 +194: ok 15506 +194: ok 15507 +194: ok 15508 +194: ok 15509 +194: ok 15510 +194: ok 15511 +194: ok 15512 +194: ok 15513 +194: ok 15514 +194: ok 15515 +194: ok 15516 +194: ok 15517 +194: ok 15518 +194: ok 15519 +194: ok 15520 +194: ok 15521 +194: ok 15522 +194: ok 15523 +194: ok 15524 +194: ok 15525 +194: ok 15526 +194: ok 15527 +194: ok 15528 +194: ok 15529 +194: ok 15530 +194: ok 15531 +194: ok 15532 +194: ok 15533 +194: ok 15534 +194: ok 15535 +194: ok 15536 +194: ok 15537 +194: ok 15538 +194: ok 15539 +194: ok 15540 +194: ok 15541 +194: ok 15542 +194: ok 15543 +194: ok 15544 +194: ok 15545 +194: ok 15546 +194: ok 15547 +194: ok 15548 +194: ok 15549 +194: ok 15550 +194: ok 15551 +194: ok 15552 +194: ok 15553 +194: ok 15554 +194: ok 15555 +194: ok 15556 +194: ok 15557 +194: ok 15558 +194: ok 15559 +194: ok 15560 +194: ok 15561 +194: ok 15562 +194: ok 15563 +194: ok 15564 +194: ok 15565 +194: ok 15566 +194: ok 15567 +194: ok 15568 +194: ok 15569 +194: ok 15570 +194: ok 15571 +194: ok 15572 +194: ok 15573 +194: ok 15574 +194: ok 15575 +194: ok 15576 +194: ok 15577 +194: ok 15578 +194: ok 15579 +194: ok 15580 +194: ok 15581 +194: ok 15582 +194: ok 15583 +194: ok 15584 +194: ok 15585 +194: ok 15586 +194: ok 15587 +194: ok 15588 +194: ok 15589 +194: ok 15590 +194: ok 15591 +194: ok 15592 +194: ok 15593 +194: ok 15594 +194: ok 15595 +194: ok 15596 +194: ok 15597 +194: ok 15598 +194: ok 15599 +194: ok 15600 +194: ok 15601 +194: ok 15602 +194: ok 15603 +194: ok 15604 +194: ok 15605 +194: ok 15606 +194: ok 15607 +194: ok 15608 +194: ok 15609 +194: ok 15610 +194: ok 15611 +194: ok 15612 +194: ok 15613 +194: ok 15614 +194: ok 15615 +194: ok 15616 +194: ok 15617 +194: ok 15618 +194: ok 15619 +194: ok 15620 +194: ok 15621 +194: ok 15622 +194: ok 15623 +194: ok 15624 +194: ok 15625 +194: ok 15626 +194: ok 15627 +194: ok 15628 +194: ok 15629 +194: ok 15630 +194: ok 15631 +194: ok 15632 +194: ok 15633 +194: ok 15634 +194: ok 15635 +194: ok 15636 +194: ok 15637 +194: ok 15638 +194: ok 15639 +194: ok 15640 +194: ok 15641 +194: ok 15642 +194: ok 15643 +194: ok 15644 +194: ok 15645 +194: ok 15646 +194: ok 15647 +194: ok 15648 +194: ok 15649 +194: ok 15650 +194: ok 15651 +194: ok 15652 +194: ok 15653 +194: ok 15654 +194: ok 15655 +194: ok 15656 +194: ok 15657 +194: ok 15658 +194: ok 15659 +194: ok 15660 +194: ok 15661 +194: ok 15662 +194: ok 15663 +194: ok 15664 +194: ok 15665 +194: ok 15666 +194: ok 15667 +194: ok 15668 +194: ok 15669 +194: ok 15670 +194: ok 15671 +194: ok 15672 +194: ok 15673 +194: ok 15674 +194: ok 15675 +194: ok 15676 +194: ok 15677 +194: ok 15678 +194: ok 15679 +194: ok 15680 +194: ok 15681 +194: ok 15682 +194: ok 15683 +194: ok 15684 +194: ok 15685 +194: ok 15686 +194: ok 15687 +194: ok 15688 +194: ok 15689 +194: ok 15690 +194: ok 15691 +194: ok 15692 +194: ok 15693 +194: ok 15694 +194: ok 15695 +194: ok 15696 +194: ok 15697 +194: ok 15698 +194: ok 15699 +194: ok 15700 +194: ok 15701 +194: ok 15702 +194: ok 15703 +194: ok 15704 +194: ok 15705 +194: ok 15706 +194: ok 15707 +194: ok 15708 +194: ok 15709 +194: ok 15710 +194: ok 15711 +194: ok 15712 +194: ok 15713 +194: ok 15714 +194: ok 15715 +194: ok 15716 +194: ok 15717 +194: ok 15718 +194: ok 15719 +194: ok 15720 +194: ok 15721 +194: ok 15722 +194: ok 15723 +194: ok 15724 +194: ok 15725 +194: ok 15726 +194: ok 15727 +194: ok 15728 +194: ok 15729 +194: ok 15730 +194: ok 15731 +194: ok 15732 +194: ok 15733 +194: ok 15734 +194: ok 15735 +194: ok 15736 +194: ok 15737 +194: ok 15738 +194: ok 15739 +194: ok 15740 +194: ok 15741 +194: ok 15742 +194: ok 15743 +194: ok 15744 +194: ok 15745 +194: ok 15746 +194: ok 15747 +194: ok 15748 +194: ok 15749 +194: ok 15750 +194: ok 15751 +194: ok 15752 +194: ok 15753 +194: ok 15754 +194: ok 15755 +194: ok 15756 +194: ok 15757 +194: ok 15758 +194: ok 15759 +194: ok 15760 +194: ok 15761 +194: ok 15762 +194: ok 15763 +194: ok 15764 +194: ok 15765 +194: ok 15766 +194: ok 15767 +194: ok 15768 +194: ok 15769 +194: ok 15770 +194: ok 15771 +194: ok 15772 +194: ok 15773 +194: ok 15774 +194: ok 15775 +194: ok 15776 +194: ok 15777 +194: ok 15778 +194: ok 15779 +194: ok 15780 +194: ok 15781 +194: ok 15782 +194: ok 15783 +194: ok 15784 +194: ok 15785 +194: ok 15786 +194: ok 15787 +194: ok 15788 +194: ok 15789 +194: ok 15790 +194: ok 15791 +194: ok 15792 +194: ok 15793 +194: ok 15794 +194: ok 15795 +194: ok 15796 +194: ok 15797 +194: ok 15798 +194: ok 15799 +194: ok 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17928 +194: ok 17929 +194: ok 17930 +194: ok 17931 +194: ok 17932 +194: ok 17933 +194: ok 17934 +194: ok 17935 +194: ok 17936 +194: ok 17937 +194: ok 17938 +194: ok 17939 +194: ok 17940 +194: ok 17941 +194: ok 17942 +194: ok 17943 +194: ok 17944 +194: ok 17945 +194: ok 17946 +194: ok 17947 +194: ok 17948 +194: ok 17949 +194: ok 17950 +194: ok 17951 +194: ok 17952 +194: ok 17953 +194: ok 17954 +194: ok 17955 +194: ok 17956 +194: ok 17957 +194: ok 17958 +194: ok 17959 +194: ok 17960 +194: ok 17961 +194: ok 17962 +194: ok 17963 +194: ok 17964 +194: ok 17965 +194: ok 17966 +194: ok 17967 +194: ok 17968 +194: ok 17969 +194: ok 17970 +194: ok 17971 +194: ok 17972 +194: ok 17973 +194: ok 17974 +194: ok 17975 +194: ok 17976 +194: ok 17977 +194: ok 17978 +194: ok 17979 +194: ok 17980 +194: ok 17981 +194: ok 17982 +194: ok 17983 +194: ok 17984 +194: ok 17985 +194: ok 17986 +194: ok 17987 +194: ok 17988 +194: ok 17989 +194: ok 17990 +194: ok 17991 +194: ok 17992 +194: ok 17993 +194: ok 17994 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19258 +194: ok 19259 +194: ok 19260 +194: ok 19261 +194: ok 19262 +194: ok 19263 +194: ok 19264 +194: ok 19265 +194: ok 19266 +194: ok 19267 +194: ok 19268 +194: ok 19269 +194: ok 19270 +194: ok 19271 +194: ok 19272 +194: ok 19273 +194: ok 19274 +194: ok 19275 +194: ok 19276 +194: ok 19277 +194: ok 19278 +194: ok 19279 +194: ok 19280 +194: ok 19281 +194: ok 19282 +194: ok 19283 +194: ok 19284 +194: ok 19285 +194: ok 19286 +194: ok 19287 +194: ok 19288 +194: ok 19289 +194: ok 19290 +194: ok 19291 +194: ok 19292 +194: ok 19293 +194: ok 19294 +194: ok 19295 +194: ok 19296 +194: ok 19297 +194: ok 19298 +194: ok 19299 +194: ok 19300 +194: ok 19301 +194: ok 19302 +194: ok 19303 +194: ok 19304 +194: ok 19305 +194: ok 19306 +194: ok 19307 +194: ok 19308 +194: ok 19309 +194: ok 19310 +194: ok 19311 +194: ok 19312 +194: ok 19313 +194: ok 19314 +194: ok 19315 +194: ok 19316 +194: ok 19317 +194: ok 19318 +194: ok 19319 +194: ok 19320 +194: ok 19321 +194: ok 19322 +194: ok 19323 +194: ok 19324 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19391 +194: ok 19392 +194: ok 19393 +194: ok 19394 +194: ok 19395 +194: ok 19396 +194: ok 19397 +194: ok 19398 +194: ok 19399 +194: ok 19400 +194: ok 19401 +194: ok 19402 +194: ok 19403 +194: ok 19404 +194: ok 19405 +194: ok 19406 +194: ok 19407 +194: ok 19408 +194: ok 19409 +194: ok 19410 +194: ok 19411 +194: ok 19412 +194: ok 19413 +194: ok 19414 +194: ok 19415 +194: ok 19416 +194: ok 19417 +194: ok 19418 +194: ok 19419 +194: ok 19420 +194: ok 19421 +194: ok 19422 +194: ok 19423 +194: ok 19424 +194: ok 19425 +194: ok 19426 +194: ok 19427 +194: ok 19428 +194: ok 19429 +194: ok 19430 +194: ok 19431 +194: ok 19432 +194: ok 19433 +194: ok 19434 +194: ok 19435 +194: ok 19436 +194: ok 19437 +194: ok 19438 +194: ok 19439 +194: ok 19440 +194: ok 19441 +194: ok 19442 +194: ok 19443 +194: ok 19444 +194: ok 19445 +194: ok 19446 +194: ok 19447 +194: ok 19448 +194: ok 19449 +194: ok 19450 +194: ok 19451 +194: ok 19452 +194: ok 19453 +194: ok 19454 +194: ok 19455 +194: ok 19456 +194: ok 19457 +194: ok 19458 +194: ok 19459 +194: ok 19460 +194: ok 19461 +194: ok 19462 +194: ok 19463 +194: ok 19464 +194: ok 19465 +194: ok 19466 +194: ok 19467 +194: ok 19468 +194: ok 19469 +194: ok 19470 +194: ok 19471 +194: ok 19472 +194: ok 19473 +194: ok 19474 +194: ok 19475 +194: ok 19476 +194: ok 19477 +194: ok 19478 +194: ok 19479 +194: ok 19480 +194: ok 19481 +194: ok 19482 +194: ok 19483 +194: ok 19484 +194: ok 19485 +194: ok 19486 +194: ok 19487 +194: ok 19488 +194: ok 19489 +194: ok 19490 +194: ok 19491 +194: ok 19492 +194: ok 19493 +194: ok 19494 +194: ok 19495 +194: ok 19496 +194: ok 19497 +194: ok 19498 +194: ok 19499 +194: ok 19500 +194: ok 19501 +194: ok 19502 +194: ok 19503 +194: ok 19504 +194: ok 19505 +194: ok 19506 +194: ok 19507 +194: ok 19508 +194: ok 19509 +194: ok 19510 +194: ok 19511 +194: ok 19512 +194: ok 19513 +194: ok 19514 +194: ok 19515 +194: ok 19516 +194: ok 19517 +194: ok 19518 +194: ok 19519 +194: ok 19520 +194: ok 19521 +194: ok 19522 +194: ok 19523 +194: ok 19524 +194: ok 19525 +194: ok 19526 +194: ok 19527 +194: ok 19528 +194: ok 19529 +194: ok 19530 +194: ok 19531 +194: ok 19532 +194: ok 19533 +194: ok 19534 +194: ok 19535 +194: ok 19536 +194: ok 19537 +194: ok 19538 +194: ok 19539 +194: ok 19540 +194: ok 19541 +194: ok 19542 +194: ok 19543 +194: ok 19544 +194: ok 19545 +194: ok 19546 +194: ok 19547 +194: ok 19548 +194: ok 19549 +194: ok 19550 +194: ok 19551 +194: ok 19552 +194: ok 19553 +194: ok 19554 +194: ok 19555 +194: ok 19556 +194: ok 19557 +194: ok 19558 +194: ok 19559 +194: ok 19560 +194: ok 19561 +194: ok 19562 +194: ok 19563 +194: ok 19564 +194: ok 19565 +194: ok 19566 +194: ok 19567 +194: ok 19568 +194: ok 19569 +194: ok 19570 +194: ok 19571 +194: ok 19572 +194: ok 19573 +194: ok 19574 +194: ok 19575 +194: ok 19576 +194: ok 19577 +194: ok 19578 +194: ok 19579 +194: ok 19580 +194: ok 19581 +194: ok 19582 +194: ok 19583 +194: ok 19584 +194: ok 19585 +194: ok 19586 +194: ok 19587 +194: ok 19588 +194: ok 19589 +194: ok 19590 +194: ok 19591 +194: ok 19592 +194: ok 19593 +194: ok 19594 +194: ok 19595 +194: ok 19596 +194: ok 19597 +194: ok 19598 +194: ok 19599 +194: ok 19600 +194: ok 19601 +194: ok 19602 +194: ok 19603 +194: ok 19604 +194: ok 19605 +194: ok 19606 +194: ok 19607 +194: ok 19608 +194: ok 19609 +194: ok 19610 +194: ok 19611 +194: ok 19612 +194: ok 19613 +194: ok 19614 +194: ok 19615 +194: ok 19616 +194: ok 19617 +194: ok 19618 +194: ok 19619 +194: ok 19620 +194: ok 19621 +194: ok 19622 +194: ok 19623 +194: ok 19624 +194: ok 19625 +194: ok 19626 +194: ok 19627 +194: ok 19628 +194: ok 19629 +194: ok 19630 +194: ok 19631 +194: ok 19632 +194: ok 19633 +194: ok 19634 +194: ok 19635 +194: ok 19636 +194: ok 19637 +194: ok 19638 +194: ok 19639 +194: ok 19640 +194: ok 19641 +194: ok 19642 +194: ok 19643 +194: ok 19644 +194: ok 19645 +194: ok 19646 +194: ok 19647 +194: ok 19648 +194: ok 19649 +194: ok 19650 +194: ok 19651 +194: ok 19652 +194: ok 19653 +194: ok 19654 +194: ok 19655 +194: ok 19656 +194: ok 19657 +194: ok 19658 +194: ok 19659 +194: ok 19660 +194: ok 19661 +194: ok 19662 +194: ok 19663 +194: ok 19664 +194: ok 19665 +194: ok 19666 +194: ok 19667 +194: ok 19668 +194: ok 19669 +194: ok 19670 +194: ok 19671 +194: ok 19672 +194: ok 19673 +194: ok 19674 +194: ok 19675 +194: ok 19676 +194: ok 19677 +194: ok 19678 +194: ok 19679 +194: ok 19680 +194: ok 19681 +194: ok 19682 +194: ok 19683 +194: ok 19684 +194: ok 19685 +194: ok 19686 +194: ok 19687 +194: ok 19688 +194: ok 19689 +194: ok 19690 +194: ok 19691 +194: ok 19692 +194: ok 19693 +194: ok 19694 +194: ok 19695 +194: ok 19696 +194: ok 19697 +194: ok 19698 +194: ok 19699 +194: ok 19700 +194: ok 19701 +194: ok 19702 +194: ok 19703 +194: ok 19704 +194: ok 19705 +194: ok 19706 +194: ok 19707 +194: ok 19708 +194: ok 19709 +194: ok 19710 +194: ok 19711 +194: ok 19712 +194: ok 19713 +194: ok 19714 +194: ok 19715 +194: ok 19716 +194: ok 19717 +194: ok 19718 +194: ok 19719 +194: ok 19720 +194: ok 19721 +194: ok 19722 +194: ok 19723 +194: ok 19724 +194: ok 19725 +194: ok 19726 +194: ok 19727 +194: ok 19728 +194: ok 19729 +194: ok 19730 +194: ok 19731 +194: ok 19732 +194: ok 19733 +194: ok 19734 +194: ok 19735 +194: ok 19736 +194: ok 19737 +194: ok 19738 +194: ok 19739 +194: ok 19740 +194: ok 19741 +194: ok 19742 +194: ok 19743 +194: ok 19744 +194: ok 19745 +194: ok 19746 +194: ok 19747 +194: ok 19748 +194: ok 19749 +194: ok 19750 +194: ok 19751 +194: ok 19752 +194: ok 19753 +194: ok 19754 +194: ok 19755 +194: ok 19756 +194: ok 19757 +194: ok 19758 +194: ok 19759 +194: ok 19760 +194: ok 19761 +194: ok 19762 +194: ok 19763 +194: ok 19764 +194: ok 19765 +194: ok 19766 +194: ok 19767 +194: ok 19768 +194: ok 19769 +194: ok 19770 +194: ok 19771 +194: ok 19772 +194: ok 19773 +194: ok 19774 +194: ok 19775 +194: ok 19776 +194: ok 19777 +194: ok 19778 +194: ok 19779 +194: ok 19780 +194: ok 19781 +194: ok 19782 +194: ok 19783 +194: ok 19784 +194: ok 19785 +194: ok 19786 +194: ok 19787 +194: ok 19788 +194: ok 19789 +194: ok 19790 +194: ok 19791 +194: ok 19792 +194: ok 19793 +194: ok 19794 +194: ok 19795 +194: ok 19796 +194: ok 19797 +194: ok 19798 +194: ok 19799 +194: ok 19800 +194: ok 19801 +194: ok 19802 +194: ok 19803 +194: ok 19804 +194: ok 19805 +194: ok 19806 +194: ok 19807 +194: ok 19808 +194: ok 19809 +194: ok 19810 +194: ok 19811 +194: ok 19812 +194: ok 19813 +194: ok 19814 +194: ok 19815 +194: ok 19816 +194: ok 19817 +194: ok 19818 +194: ok 19819 +194: ok 19820 +194: ok 19821 +194: ok 19822 +194: ok 19823 +194: ok 19824 +194: ok 19825 +194: ok 19826 +194: ok 19827 +194: ok 19828 +194: ok 19829 +194: ok 19830 +194: ok 19831 +194: ok 19832 +194: ok 19833 +194: ok 19834 +194: ok 19835 +194: ok 19836 +194: ok 19837 +194: ok 19838 +194: ok 19839 +194: ok 19840 +194: ok 19841 +194: ok 19842 +194: ok 19843 +194: ok 19844 +194: ok 19845 +194: ok 19846 +194: ok 19847 +194: ok 19848 +194: ok 19849 +194: ok 19850 +194: ok 19851 +194: ok 19852 +194: ok 19853 +194: ok 19854 +194: ok 19855 +194: ok 19856 +194: ok 19857 +194: ok 19858 +194: ok 19859 +194: ok 19860 +194: ok 19861 +194: ok 19862 +194: ok 19863 +194: ok 19864 +194: ok 19865 +194: ok 19866 +194: ok 19867 +194: ok 19868 +194: ok 19869 +194: ok 19870 +194: ok 19871 +194: ok 19872 +194: ok 19873 +194: ok 19874 +194: ok 19875 +194: ok 19876 +194: ok 19877 +194: ok 19878 +194: ok 19879 +194: ok 19880 +194: ok 19881 +194: ok 19882 +194: ok 19883 +194: ok 19884 +194: ok 19885 +194: ok 19886 +194: ok 19887 +194: ok 19888 +194: ok 19889 +194: ok 19890 +194: ok 19891 +194: ok 19892 +194: ok 19893 +194: ok 19894 +194: ok 19895 +194: ok 19896 +194: ok 19897 +194: ok 19898 +194: ok 19899 +194: ok 19900 +194: ok 19901 +194: ok 19902 +194: ok 19903 +194: ok 19904 +194: ok 19905 +194: ok 19906 +194: ok 19907 +194: ok 19908 +194: ok 19909 +194: ok 19910 +194: ok 19911 +194: ok 19912 +194: ok 19913 +194: ok 19914 +194: ok 19915 +194: ok 19916 +194: ok 19917 +194: ok 19918 +194: ok 19919 +194: ok 19920 +194: ok 19921 +194: ok 19922 +194: ok 19923 +194: ok 19924 +194: ok 19925 +194: ok 19926 +194: ok 19927 +194: ok 19928 +194: ok 19929 +194: ok 19930 +194: ok 19931 +194: ok 19932 +194: ok 19933 +194: ok 19934 +194: ok 19935 +194: ok 19936 +194: ok 19937 +194: ok 19938 +194: ok 19939 +194: ok 19940 +194: ok 19941 +194: ok 19942 +194: ok 19943 +194: ok 19944 +194: ok 19945 +194: ok 19946 +194: ok 19947 +194: ok 19948 +194: ok 19949 +194: ok 19950 +194: ok 19951 +194: ok 19952 +194: ok 19953 +194: ok 19954 +194: ok 19955 +194: ok 19956 +194: ok 19957 +194: ok 19958 +194: ok 19959 +194: ok 19960 +194: ok 19961 +194: ok 19962 +194: ok 19963 +194: ok 19964 +194: ok 19965 +194: ok 19966 +194: ok 19967 +194: ok 19968 +194: ok 19969 +194: ok 19970 +194: ok 19971 +194: ok 19972 +194: ok 19973 +194: ok 19974 +194: ok 19975 +194: ok 19976 +194: ok 19977 +194: ok 19978 +194: ok 19979 +194: ok 19980 +194: ok 19981 +194: ok 19982 +194: ok 19983 +194: ok 19984 +194: ok 19985 +194: ok 19986 +194: ok 19987 +194: ok 19988 +194: ok 19989 +194: ok 19990 +194: ok 19991 +194: ok 19992 +194: ok 19993 +194: ok 19994 +194: ok 19995 +194: ok 19996 +194: ok 19997 +194: ok 19998 +194: ok 19999 +194: ok 20000 +194: ok 20001 +194: ok 20002 +194: ok 20003 +194: ok 20004 +194: ok 20005 +194: ok 20006 +194: ok 20007 +194: ok 20008 +194: ok 20009 +194: ok 20010 +194: ok 20011 +194: ok 20012 +194: ok 20013 +194: ok 20014 +194: ok 20015 +194: ok 20016 +194: ok 20017 +194: ok 20018 +194: ok 20019 +194: ok 20020 +194: ok 20021 +194: ok 20022 +194: ok 20023 +194: ok 20024 +194: ok 20025 +194: ok 20026 +194: ok 20027 +194: ok 20028 +194: ok 20029 +194: ok 20030 +194: ok 20031 +194: ok 20032 +194: ok 20033 +194: ok 20034 +194: ok 20035 +194: ok 20036 +194: ok 20037 +194: ok 20038 +194: ok 20039 +194: ok 20040 +194: ok 20041 +194: ok 20042 +194: ok 20043 +194: ok 20044 +194: ok 20045 +194: ok 20046 +194: ok 20047 +194: ok 20048 +194: ok 20049 +194: ok 20050 +194: ok 20051 +194: ok 20052 +194: ok 20053 +194: ok 20054 +194: ok 20055 +194: ok 20056 +194: ok 20057 +194: ok 20058 +194: ok 20059 +194: ok 20060 +194: ok 20061 +194: ok 20062 +194: ok 20063 +194: ok 20064 +194: ok 20065 +194: ok 20066 +194: ok 20067 +194: ok 20068 +194: ok 20069 +194: ok 20070 +194: ok 20071 +194: ok 20072 +194: ok 20073 +194: ok 20074 +194: ok 20075 +194: ok 20076 +194: ok 20077 +194: ok 20078 +194: ok 20079 +194: ok 20080 +194: ok 20081 +194: ok 20082 +194: ok 20083 +194: ok 20084 +194: ok 20085 +194: ok 20086 +194: ok 20087 +194: ok 20088 +194: ok 20089 +194: ok 20090 +194: ok 20091 +194: ok 20092 +194: ok 20093 +194: ok 20094 +194: ok 20095 +194: ok 20096 +194: ok 20097 +194: ok 20098 +194: ok 20099 +194: ok 20100 +194: ok 20101 +194: ok 20102 +194: ok 20103 +194: ok 20104 +194: ok 20105 +194: ok 20106 +194: ok 20107 +194: ok 20108 +194: ok 20109 +194: ok 20110 +194: ok 20111 +194: ok 20112 +194: ok 20113 +194: ok 20114 +194: ok 20115 +194: ok 20116 +194: ok 20117 +194: ok 20118 +194: ok 20119 +194: ok 20120 +194: ok 20121 +194: ok 20122 +194: ok 20123 +194: ok 20124 +194: ok 20125 +194: ok 20126 +194: ok 20127 +194: ok 20128 +194: ok 20129 +194: ok 20130 +194: ok 20131 +194: ok 20132 +194: ok 20133 +194: ok 20134 +194: ok 20135 +194: ok 20136 +194: ok 20137 +194: ok 20138 +194: ok 20139 +194: ok 20140 +194: ok 20141 +194: ok 20142 +194: ok 20143 +194: ok 20144 +194: ok 20145 +194: ok 20146 +194: ok 20147 +194: ok 20148 +194: ok 20149 +194: ok 20150 +194: ok 20151 +194: ok 20152 +194: ok 20153 +194: ok 20154 +194: ok 20155 +194: ok 20156 +194: ok 20157 +194: ok 20158 +194: ok 20159 +194: ok 20160 +194: ok 20161 +194: ok 20162 +194: ok 20163 +194: ok 20164 +194: ok 20165 +194: ok 20166 +194: ok 20167 +194: ok 20168 +194: ok 20169 +194: ok 20170 +194: ok 20171 +194: ok 20172 +194: ok 20173 +194: ok 20174 +194: ok 20175 +194: ok 20176 +194: ok 20177 +194: ok 20178 +194: ok 20179 +194: ok 20180 +194: ok 20181 +194: ok 20182 +194: ok 20183 +194: ok 20184 +194: ok 20185 +194: ok 20186 +194: ok 20187 +194: ok 20188 +194: ok 20189 +194: ok 20190 +194: ok 20191 +194: ok 20192 +194: ok 20193 +194: ok 20194 +194: ok 20195 +194: ok 20196 +194: ok 20197 +194: ok 20198 +194: ok 20199 +194: ok 20200 +194: ok 20201 +194: ok 20202 +194: ok 20203 +194: ok 20204 +194: ok 20205 +194: ok 20206 +194: ok 20207 +194: ok 20208 +194: ok 20209 +194: ok 20210 +194: ok 20211 +194: ok 20212 +194: ok 20213 +194: ok 20214 +194: ok 20215 +194: ok 20216 +194: ok 20217 +194: ok 20218 +194: ok 20219 +194: ok 20220 +194: ok 20221 +194: ok 20222 +194: ok 20223 +194: ok 20224 +194: ok 20225 +194: ok 20226 +194: ok 20227 +194: ok 20228 +194: ok 20229 +194: ok 20230 +194: ok 20231 +194: ok 20232 +194: ok 20233 +194: ok 20234 +194: ok 20235 +194: ok 20236 +194: ok 20237 +194: ok 20238 +194: ok 20239 +194: ok 20240 +194: ok 20241 +194: ok 20242 +194: ok 20243 +194: ok 20244 +194: ok 20245 +194: ok 20246 +194: ok 20247 +194: ok 20248 +194: ok 20249 +194: ok 20250 +194: ok 20251 +194: ok 20252 +194: ok 20253 +194: ok 20254 +194: ok 20255 +194: ok 20256 +194: ok 20257 +194: ok 20258 +194: ok 20259 +194: ok 20260 +194: ok 20261 +194: ok 20262 +194: ok 20263 +194: ok 20264 +194: ok 20265 +194: ok 20266 +194: ok 20267 +194: ok 20268 +194: ok 20269 +194: ok 20270 +194: ok 20271 +194: ok 20272 +194: ok 20273 +194: ok 20274 +194: ok 20275 +194: ok 20276 +194: ok 20277 +194: ok 20278 +194: ok 20279 +194: ok 20280 +194: ok 20281 +194: ok 20282 +194: ok 20283 +194: ok 20284 +194: ok 20285 +194: ok 20286 +194: ok 20287 +194: ok 20288 +194: ok 20289 +194: ok 20290 +194: ok 20291 +194: ok 20292 +194: ok 20293 +194: ok 20294 +194: ok 20295 +194: ok 20296 +194: ok 20297 +194: ok 20298 +194: ok 20299 +194: ok 20300 +194: ok 20301 +194: ok 20302 +194: ok 20303 +194: ok 20304 +194: ok 20305 +194: ok 20306 +194: ok 20307 +194: ok 20308 +194: ok 20309 +194: ok 20310 +194: ok 20311 +194: ok 20312 +194: ok 20313 +194: ok 20314 +194: ok 20315 +194: ok 20316 +194: ok 20317 +194: ok 20318 +194: ok 20319 +194: ok 20320 +194: ok 20321 +194: ok 20322 +194: ok 20323 +194: ok 20324 +194: ok 20325 +194: ok 20326 +194: ok 20327 +194: ok 20328 +194: ok 20329 +194: ok 20330 +194: ok 20331 +194: ok 20332 +194: ok 20333 +194: ok 20334 +194: ok 20335 +194: ok 20336 +194: ok 20337 +194: ok 20338 +194: ok 20339 +194: ok 20340 +194: ok 20341 +194: ok 20342 +194: ok 20343 +194: ok 20344 +194: ok 20345 +194: ok 20346 +194: ok 20347 +194: ok 20348 +194: ok 20349 +194: ok 20350 +194: ok 20351 +194: ok 20352 +194: ok 20353 +194: ok 20354 +194: ok 20355 +194: ok 20356 +194: ok 20357 +194: ok 20358 +194: ok 20359 +194: ok 20360 +194: ok 20361 +194: ok 20362 +194: ok 20363 +194: ok 20364 +194: ok 20365 +194: ok 20366 +194: ok 20367 +194: ok 20368 +194: ok 20369 +194: ok 20370 +194: ok 20371 +194: ok 20372 +194: ok 20373 +194: ok 20374 +194: ok 20375 +194: ok 20376 +194: ok 20377 +194: ok 20378 +194: ok 20379 +194: ok 20380 +194: ok 20381 +194: ok 20382 +194: ok 20383 +194: ok 20384 +194: ok 20385 +194: ok 20386 +194: ok 20387 +194: ok 20388 +194: ok 20389 +194: ok 20390 +194: ok 20391 +194: ok 20392 +194: ok 20393 +194: ok 20394 +194: ok 20395 +194: ok 20396 +194: ok 20397 +194: ok 20398 +194: ok 20399 +194: ok 20400 +194: ok 20401 +194: ok 20402 +194: ok 20403 +194: ok 20404 +194: ok 20405 +194: ok 20406 +194: ok 20407 +194: ok 20408 +194: ok 20409 +194: ok 20410 +194: ok 20411 +194: ok 20412 +194: ok 20413 +194: ok 20414 +194: ok 20415 +194: ok 20416 +194: ok 20417 +194: ok 20418 +194: ok 20419 +194: ok 20420 +194: ok 20421 +194: ok 20422 +194: ok 20423 +194: ok 20424 +194: ok 20425 +194: ok 20426 +194: ok 20427 +194: ok 20428 +194: ok 20429 +194: ok 20430 +194: ok 20431 +194: ok 20432 +194: ok 20433 +194: ok 20434 +194: ok 20435 +194: ok 20436 +194: ok 20437 +194: ok 20438 +194: ok 20439 +194: ok 20440 +194: ok 20441 +194: ok 20442 +194: ok 20443 +194: ok 20444 +194: ok 20445 +194: ok 20446 +194: ok 20447 +194: ok 20448 +194: ok 20449 +194: ok 20450 +194: ok 20451 +194: ok 20452 +194: ok 20453 +194: ok 20454 +194: ok 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21519 +194: ok 21520 +194: ok 21521 +194: ok 21522 +194: ok 21523 +194: ok 21524 +194: ok 21525 +194: ok 21526 +194: ok 21527 +194: ok 21528 +194: ok 21529 +194: ok 21530 +194: ok 21531 +194: ok 21532 +194: ok 21533 +194: ok 21534 +194: ok 21535 +194: ok 21536 +194: ok 21537 +194: ok 21538 +194: ok 21539 +194: ok 21540 +194: ok 21541 +194: ok 21542 +194: ok 21543 +194: ok 21544 +194: ok 21545 +194: ok 21546 +194: ok 21547 +194: ok 21548 +194: ok 21549 +194: ok 21550 +194: ok 21551 +194: ok 21552 +194: ok 21553 +194: ok 21554 +194: ok 21555 +194: ok 21556 +194: ok 21557 +194: ok 21558 +194: ok 21559 +194: ok 21560 +194: ok 21561 +194: ok 21562 +194: ok 21563 +194: ok 21564 +194: ok 21565 +194: ok 21566 +194: ok 21567 +194: ok 21568 +194: ok 21569 +194: ok 21570 +194: ok 21571 +194: ok 21572 +194: ok 21573 +194: ok 21574 +194: ok 21575 +194: ok 21576 +194: ok 21577 +194: ok 21578 +194: ok 21579 +194: ok 21580 +194: ok 21581 +194: ok 21582 +194: ok 21583 +194: ok 21584 +194: ok 21585 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45725 +194: ok 45726 +194: ok 45727 +194: ok 45728 +194: ok 45729 +194: ok 45730 +194: ok 45731 +194: ok 45732 +194: ok 45733 +194: ok 45734 +194: ok 45735 +194: ok 45736 +194: ok 45737 +194: ok 45738 +194: ok 45739 +194: ok 45740 +194: ok 45741 +194: ok 45742 +194: ok 45743 +194: ok 45744 +194: ok 45745 +194: ok 45746 +194: ok 45747 +194: ok 45748 +194: ok 45749 +194: ok 45750 +194: ok 45751 +194: ok 45752 +194: ok 45753 +194: ok 45754 +194: ok 45755 +194: ok 45756 +194: ok 45757 +194: ok 45758 +194: ok 45759 +194: ok 45760 +194: ok 45761 +194: ok 45762 +194: ok 45763 +194: ok 45764 +194: ok 45765 +194: ok 45766 +194: ok 45767 +194: ok 45768 +194: ok 45769 +194: ok 45770 +194: ok 45771 +194: ok 45772 +194: ok 45773 +194: ok 45774 +194: ok 45775 +194: ok 45776 +194: ok 45777 +194: ok 45778 +194: ok 45779 +194: ok 45780 +194: ok 45781 +194: ok 45782 +194: ok 45783 +194: ok 45784 +194: ok 45785 +194: ok 45786 +194: ok 45787 +194: ok 45788 +194: ok 45789 +194: ok 45790 +194: ok 45791 +194: ok 45792 +194: ok 45793 +194: ok 45794 +194: ok 45795 +194: ok 45796 +194: ok 45797 +194: ok 45798 +194: ok 45799 +194: ok 45800 +194: ok 45801 +194: ok 45802 +194: ok 45803 +194: ok 45804 +194: ok 45805 +194: ok 45806 +194: ok 45807 +194: ok 45808 +194: ok 45809 +194: ok 45810 +194: ok 45811 +194: ok 45812 +194: ok 45813 +194: ok 45814 +194: ok 45815 +194: ok 45816 +194: ok 45817 +194: ok 45818 +194: ok 45819 +194: ok 45820 +194: ok 45821 +194: ok 45822 +194: ok 45823 +194: ok 45824 +194: ok 45825 +194: ok 45826 +194: ok 45827 +194: ok 45828 +194: ok 45829 +194: ok 45830 +194: ok 45831 +194: ok 45832 +194: ok 45833 +194: ok 45834 +194: ok 45835 +194: ok 45836 +194: ok 45837 +194: ok 45838 +194: ok 45839 +194: ok 45840 +194: ok 45841 +194: ok 45842 +194: ok 45843 +194: ok 45844 +194: ok 45845 +194: ok 45846 +194: ok 45847 +194: ok 45848 +194: ok 45849 +194: ok 45850 +194: ok 45851 +194: ok 45852 +194: ok 45853 +194: ok 45854 +194: ok 45855 +194: ok 45856 +194: ok 45857 +194: ok 45858 +194: ok 45859 +194: ok 45860 +194: ok 45861 +194: ok 45862 +194: ok 45863 +194: ok 45864 +194: ok 45865 +194: ok 45866 +194: ok 45867 +194: ok 45868 +194: ok 45869 +194: ok 45870 +194: ok 45871 +194: ok 45872 +194: ok 45873 +194: ok 45874 +194: ok 45875 +194: ok 45876 +194: ok 45877 +194: ok 45878 +194: ok 45879 +194: ok 45880 +194: ok 45881 +194: ok 45882 +194: ok 45883 +194: ok 45884 +194: ok 45885 +194: ok 45886 +194: ok 45887 +194: ok 45888 +194: ok 45889 +194: ok 45890 +194: ok 45891 +194: ok 45892 +194: ok 45893 +194: ok 45894 +194: ok 45895 +194: ok 45896 +194: ok 45897 +194: ok 45898 +194: ok 45899 +194: ok 45900 +194: ok 45901 +194: ok 45902 +194: ok 45903 +194: ok 45904 +194: ok 45905 +194: ok 45906 +194: ok 45907 +194: ok 45908 +194: ok 45909 +194: ok 45910 +194: ok 45911 +194: ok 45912 +194: ok 45913 +194: ok 45914 +194: ok 45915 +194: ok 45916 +194: ok 45917 +194: ok 45918 +194: ok 45919 +194: ok 45920 +194: ok 45921 +194: ok 45922 +194: ok 45923 +194: ok 45924 +194: ok 45925 +194: ok 45926 +194: ok 45927 +194: ok 45928 +194: ok 45929 +194: ok 45930 +194: ok 45931 +194: ok 45932 +194: ok 45933 +194: ok 45934 +194: ok 45935 +194: ok 45936 +194: ok 45937 +194: ok 45938 +194: ok 45939 +194: ok 45940 +194: ok 45941 +194: ok 45942 +194: ok 45943 +194: ok 45944 +194: ok 45945 +194: ok 45946 +194: ok 45947 +194: ok 45948 +194: ok 45949 +194: ok 45950 +194: ok 45951 +194: ok 45952 +194: ok 45953 +194: ok 45954 +194: ok 45955 +194: ok 45956 +194: ok 45957 +194: ok 45958 +194: ok 45959 +194: ok 45960 +194: ok 45961 +194: ok 45962 +194: ok 45963 +194: ok 45964 +194: ok 45965 +194: ok 45966 +194: ok 45967 +194: ok 45968 +194: ok 45969 +194: ok 45970 +194: ok 45971 +194: ok 45972 +194: ok 45973 +194: ok 45974 +194: ok 45975 +194: ok 45976 +194: ok 45977 +194: ok 45978 +194: ok 45979 +194: ok 45980 +194: ok 45981 +194: ok 45982 +194: ok 45983 +194: ok 45984 +194: ok 45985 +194: ok 45986 +194: ok 45987 +194: ok 45988 +194: ok 45989 +194: ok 45990 +194: ok 45991 +194: ok 45992 +194: ok 45993 +194: ok 45994 +194: ok 45995 +194: ok 45996 +194: ok 45997 +194: ok 45998 +194: ok 45999 +194: ok 46000 +194: # math: passed testBasics_matrix3x3 +194: 1..46000 +194: # math: all tests are successful +195: ok 14911 +195: ok 14912 +195: ok 14913 +195: ok 14914 +195: ok 14915 +195: ok 14916 +195: ok 14917 +195: ok 14918 +195: ok 14919 +195: ok 14920 +195: ok 14921 +195: ok 14922 +195: ok 14923 +195: ok 14924 +195: ok 14925 +195: ok 14926 +195: ok 14927 +195: ok 14928 +195: ok 14929 +195: ok 14930 +195: ok 14931 +195: ok 14932 +195: ok 14933 +195: ok 14934 +195: ok 14935 +195: ok 14936 +195: ok 14937 +195: ok 14938 +195: ok 14939 +195: ok 14940 +195: ok 14941 +195: ok 14942 +195: ok 14943 +195: ok 14944 +195: ok 14945 +195: ok 14946 +195: ok 14947 +195: ok 14948 +195: ok 14949 +195: ok 14950 +195: ok 14951 +195: ok 14952 +195: ok 14953 +195: ok 14954 +195: ok 14955 +195: ok 14956 +195: ok 14957 +195: ok 14958 +195: ok 14959 +195: ok 14960 +195: ok 14961 +195: ok 14962 +195: ok 14963 +195: ok 14964 +195: ok 14965 +195: ok 14966 +195: ok 14967 +195: ok 14968 +195: ok 14969 +195: ok 14970 +195: ok 14971 +195: ok 14972 +195: ok 14973 +195: ok 14974 +195: ok 14975 +195: ok 14976 +195: ok 14977 +195: ok 14978 +195: ok 14979 +195: ok 14980 +195: ok 14981 +195: ok 14982 +195: ok 14983 +195: ok 14984 +195: ok 14985 +195: ok 14986 +195: ok 14987 +195: ok 14988 +195: ok 14989 +195: ok 14990 +195: ok 14991 +195: ok 14992 +195: ok 14993 +195: ok 14994 +195: ok 14995 +195: ok 14996 +195: ok 14997 +195: ok 14998 +195: ok 14999 +195: ok 15000 +195: ok 15001 +195: ok 15002 +195: ok 15003 +195: ok 15004 +195: ok 15005 +195: ok 15006 +195: ok 15007 +195: ok 15008 +195: ok 15009 +195: ok 15010 +195: ok 15011 +195: ok 15012 +195: ok 15013 +195: ok 15014 +195: ok 15015 +195: ok 15016 +195: ok 15017 +195: ok 15018 +195: ok 15019 +195: ok 15020 +195: ok 15021 +195: ok 15022 +195: ok 15023 +195: ok 15024 +195: ok 15025 +195: ok 15026 +195: ok 15027 +195: ok 15028 +195: ok 15029 +195: ok 15030 +195: ok 15031 +195: ok 15032 +195: ok 15033 +195: ok 15034 +195: ok 15035 +195: ok 15036 +195: ok 15037 +195: ok 15038 +195: ok 15039 +195: ok 15040 +195: ok 15041 +195: ok 15042 +195: ok 15043 +195: ok 15044 +195: ok 15045 +195: ok 15046 +195: ok 15047 +195: ok 15048 +195: ok 15049 +195: ok 15050 +195: ok 15051 +195: ok 15052 +195: ok 15053 +195: ok 15054 +195: ok 15055 +195: ok 15056 +195: ok 15057 +195: ok 15058 +195: ok 15059 +195: ok 15060 +195: ok 15061 +195: ok 15062 +195: ok 15063 +195: ok 15064 +195: ok 15065 +195: ok 15066 +195: ok 15067 +195: ok 15068 +195: ok 15069 +195: ok 15070 +195: ok 15071 +195: ok 15072 +195: ok 15073 +195: ok 15074 +195: ok 15075 +195: ok 15076 +195: ok 15077 +195: ok 15078 +195: ok 15079 +195: ok 15080 +195: ok 15081 +195: ok 15082 +195: ok 15083 +195: ok 15084 +195: ok 15085 +195: ok 15086 +195: ok 15087 +195: ok 15088 +195: ok 15089 +195: ok 15090 +195: ok 15091 +195: ok 15092 +195: ok 15093 +195: ok 15094 +195: ok 15095 +195: ok 15096 +195: ok 15097 +195: ok 15098 +195: ok 15099 +195: ok 15100 +195: ok 15101 +195: ok 15102 +195: ok 15103 +195: ok 15104 +195: ok 15105 +195: ok 15106 +195: ok 15107 +195: ok 15108 +195: ok 15109 +195: ok 15110 +195: ok 15111 +195: ok 15112 +195: ok 15113 +195: ok 15114 +195: ok 15115 +195: ok 15116 +195: ok 15117 +195: ok 15118 +195: ok 15119 +195: ok 15120 +195: ok 15121 +195: ok 15122 +195: ok 15123 +195: ok 15124 +195: ok 15125 +195: ok 15126 +195: ok 15127 +195: ok 15128 +195: ok 15129 +195: ok 15130 +195: ok 15131 +195: ok 15132 +195: ok 15133 +195: ok 15134 +195: ok 15135 +195: ok 15136 +195: ok 15137 +195: ok 15138 +195: ok 15139 +195: ok 15140 +195: ok 15141 +195: ok 15142 +195: ok 15143 +195: ok 15144 +195: ok 15145 +195: ok 15146 +195: ok 15147 +195: ok 15148 +195: ok 15149 +195: ok 15150 +195: ok 15151 +195: ok 15152 +195: ok 15153 +195: ok 15154 +195: ok 15155 +195: ok 15156 +195: ok 15157 +195: ok 15158 +195: ok 15159 +195: ok 15160 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15227 +195: ok 15228 +195: ok 15229 +195: ok 15230 +195: ok 15231 +195: ok 15232 +195: ok 15233 +195: ok 15234 +195: ok 15235 +195: ok 15236 +195: ok 15237 +195: ok 15238 +195: ok 15239 +195: ok 15240 +195: ok 15241 +195: ok 15242 +195: ok 15243 +195: ok 15244 +195: ok 15245 +195: ok 15246 +195: ok 15247 +195: ok 15248 +195: ok 15249 +195: ok 15250 +195: ok 15251 +195: ok 15252 +195: ok 15253 +195: ok 15254 +195: ok 15255 +195: ok 15256 +195: ok 15257 +195: ok 15258 +195: ok 15259 +195: ok 15260 +195: ok 15261 +195: ok 15262 +195: ok 15263 +195: ok 15264 +195: ok 15265 +195: ok 15266 +195: ok 15267 +195: ok 15268 +195: ok 15269 +195: ok 15270 +195: ok 15271 +195: ok 15272 +195: ok 15273 +195: ok 15274 +195: ok 15275 +195: ok 15276 +195: ok 15277 +195: ok 15278 +195: ok 15279 +195: ok 15280 +195: ok 15281 +195: ok 15282 +195: ok 15283 +195: ok 15284 +195: ok 15285 +195: ok 15286 +195: ok 15287 +195: ok 15288 +195: ok 15289 +195: ok 15290 +195: ok 15291 +195: ok 15292 +195: ok 15293 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15360 +195: ok 15361 +195: ok 15362 +195: ok 15363 +195: ok 15364 +195: ok 15365 +195: ok 15366 +195: ok 15367 +195: ok 15368 +195: ok 15369 +195: ok 15370 +195: ok 15371 +195: ok 15372 +195: ok 15373 +195: ok 15374 +195: ok 15375 +195: ok 15376 +195: ok 15377 +195: ok 15378 +195: ok 15379 +195: ok 15380 +195: ok 15381 +195: ok 15382 +195: ok 15383 +195: ok 15384 +195: ok 15385 +195: ok 15386 +195: ok 15387 +195: ok 15388 +195: ok 15389 +195: ok 15390 +195: ok 15391 +195: ok 15392 +195: ok 15393 +195: ok 15394 +195: ok 15395 +195: ok 15396 +195: ok 15397 +195: ok 15398 +195: ok 15399 +195: ok 15400 +195: ok 15401 +195: ok 15402 +195: ok 15403 +195: ok 15404 +195: ok 15405 +195: ok 15406 +195: ok 15407 +195: ok 15408 +195: ok 15409 +195: ok 15410 +195: ok 15411 +195: ok 15412 +195: ok 15413 +195: ok 15414 +195: ok 15415 +195: ok 15416 +195: ok 15417 +195: ok 15418 +195: ok 15419 +195: ok 15420 +195: ok 15421 +195: ok 15422 +195: ok 15423 +195: ok 15424 +195: ok 15425 +195: ok 15426 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15493 +195: ok 15494 +195: ok 15495 +195: ok 15496 +195: ok 15497 +195: ok 15498 +195: ok 15499 +195: ok 15500 +195: ok 15501 +195: ok 15502 +195: ok 15503 +195: ok 15504 +195: ok 15505 +195: ok 15506 +195: ok 15507 +195: ok 15508 +195: ok 15509 +195: ok 15510 +195: ok 15511 +195: ok 15512 +195: ok 15513 +195: ok 15514 +195: ok 15515 +195: ok 15516 +195: ok 15517 +195: ok 15518 +195: ok 15519 +195: ok 15520 +195: ok 15521 +195: ok 15522 +195: ok 15523 +195: ok 15524 +195: ok 15525 +195: ok 15526 +195: ok 15527 +195: ok 15528 +195: ok 15529 +195: ok 15530 +195: ok 15531 +195: ok 15532 +195: ok 15533 +195: ok 15534 +195: ok 15535 +195: ok 15536 +195: ok 15537 +195: ok 15538 +195: ok 15539 +195: ok 15540 +195: ok 15541 +195: ok 15542 +195: ok 15543 +195: ok 15544 +195: ok 15545 +195: ok 15546 +195: ok 15547 +195: ok 15548 +195: ok 15549 +195: ok 15550 +195: ok 15551 +195: ok 15552 +195: ok 15553 +195: ok 15554 +195: ok 15555 +195: ok 15556 +195: ok 15557 +195: ok 15558 +195: ok 15559 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15626 +195: ok 15627 +195: ok 15628 +195: ok 15629 +195: ok 15630 +195: ok 15631 +195: ok 15632 +195: ok 15633 +195: ok 15634 +195: ok 15635 +195: ok 15636 +195: ok 15637 +195: ok 15638 +195: ok 15639 +195: ok 15640 +195: ok 15641 +195: ok 15642 +195: ok 15643 +195: ok 15644 +195: ok 15645 +195: ok 15646 +195: ok 15647 +195: ok 15648 +195: ok 15649 +195: ok 15650 +195: ok 15651 +195: ok 15652 +195: ok 15653 +195: ok 15654 +195: ok 15655 +195: ok 15656 +195: ok 15657 +195: ok 15658 +195: ok 15659 +195: ok 15660 +195: ok 15661 +195: ok 15662 +195: ok 15663 +195: ok 15664 +195: ok 15665 +195: ok 15666 +195: ok 15667 +195: ok 15668 +195: ok 15669 +195: ok 15670 +195: ok 15671 +195: ok 15672 +195: ok 15673 +195: ok 15674 +195: ok 15675 +195: ok 15676 +195: ok 15677 +195: ok 15678 +195: ok 15679 +195: ok 15680 +195: ok 15681 +195: ok 15682 +195: ok 15683 +195: ok 15684 +195: ok 15685 +195: ok 15686 +195: ok 15687 +195: ok 15688 +195: ok 15689 +195: ok 15690 +195: ok 15691 +195: ok 15692 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19350 +195: ok 19351 +195: ok 19352 +195: ok 19353 +195: ok 19354 +195: ok 19355 +195: ok 19356 +195: ok 19357 +195: ok 19358 +195: ok 19359 +195: ok 19360 +195: ok 19361 +195: ok 19362 +195: ok 19363 +195: ok 19364 +195: ok 19365 +195: ok 19366 +195: ok 19367 +195: ok 19368 +195: ok 19369 +195: ok 19370 +195: ok 19371 +195: ok 19372 +195: ok 19373 +195: ok 19374 +195: ok 19375 +195: ok 19376 +195: ok 19377 +195: ok 19378 +195: ok 19379 +195: ok 19380 +195: ok 19381 +195: ok 19382 +195: ok 19383 +195: ok 19384 +195: ok 19385 +195: ok 19386 +195: ok 19387 +195: ok 19388 +195: ok 19389 +195: ok 19390 +195: ok 19391 +195: ok 19392 +195: ok 19393 +195: ok 19394 +195: ok 19395 +195: ok 19396 +195: ok 19397 +195: ok 19398 +195: ok 19399 +195: ok 19400 +195: ok 19401 +195: ok 19402 +195: ok 19403 +195: ok 19404 +195: ok 19405 +195: ok 19406 +195: ok 19407 +195: ok 19408 +195: ok 19409 +195: ok 19410 +195: ok 19411 +195: ok 19412 +195: ok 19413 +195: ok 19414 +195: ok 19415 +195: ok 19416 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19483 +195: ok 19484 +195: ok 19485 +195: ok 19486 +195: ok 19487 +195: ok 19488 +195: ok 19489 +195: ok 19490 +195: ok 19491 +195: ok 19492 +195: ok 19493 +195: ok 19494 +195: ok 19495 +195: ok 19496 +195: ok 19497 +195: ok 19498 +195: ok 19499 +195: ok 19500 +195: ok 19501 +195: ok 19502 +195: ok 19503 +195: ok 19504 +195: ok 19505 +195: ok 19506 +195: ok 19507 +195: ok 19508 +195: ok 19509 +195: ok 19510 +195: ok 19511 +195: ok 19512 +195: ok 19513 +195: ok 19514 +195: ok 19515 +195: ok 19516 +195: ok 19517 +195: ok 19518 +195: ok 19519 +195: ok 19520 +195: ok 19521 +195: ok 19522 +195: ok 19523 +195: ok 19524 +195: ok 19525 +195: ok 19526 +195: ok 19527 +195: ok 19528 +195: ok 19529 +195: ok 19530 +195: ok 19531 +195: ok 19532 +195: ok 19533 +195: ok 19534 +195: ok 19535 +195: ok 19536 +195: ok 19537 +195: ok 19538 +195: ok 19539 +195: ok 19540 +195: ok 19541 +195: ok 19542 +195: ok 19543 +195: ok 19544 +195: ok 19545 +195: ok 19546 +195: ok 19547 +195: ok 19548 +195: ok 19549 +195: ok 19550 +195: ok 19551 +195: ok 19552 +195: ok 19553 +195: ok 19554 +195: ok 19555 +195: ok 19556 +195: ok 19557 +195: ok 19558 +195: ok 19559 +195: ok 19560 +195: ok 19561 +195: ok 19562 +195: ok 19563 +195: ok 19564 +195: ok 19565 +195: ok 19566 +195: ok 19567 +195: ok 19568 +195: ok 19569 +195: ok 19570 +195: ok 19571 +195: ok 19572 +195: ok 19573 +195: ok 19574 +195: ok 19575 +195: ok 19576 +195: ok 19577 +195: ok 19578 +195: ok 19579 +195: ok 19580 +195: ok 19581 +195: ok 19582 +195: ok 19583 +195: ok 19584 +195: ok 19585 +195: ok 19586 +195: ok 19587 +195: ok 19588 +195: ok 19589 +195: ok 19590 +195: ok 19591 +195: ok 19592 +195: ok 19593 +195: ok 19594 +195: ok 19595 +195: ok 19596 +195: ok 19597 +195: ok 19598 +195: ok 19599 +195: ok 19600 +195: ok 19601 +195: ok 19602 +195: ok 19603 +195: ok 19604 +195: ok 19605 +195: ok 19606 +195: ok 19607 +195: ok 19608 +195: ok 19609 +195: ok 19610 +195: ok 19611 +195: ok 19612 +195: ok 19613 +195: ok 19614 +195: ok 19615 +195: ok 19616 +195: ok 19617 +195: ok 19618 +195: ok 19619 +195: ok 19620 +195: ok 19621 +195: ok 19622 +195: ok 19623 +195: ok 19624 +195: ok 19625 +195: ok 19626 +195: ok 19627 +195: ok 19628 +195: ok 19629 +195: ok 19630 +195: ok 19631 +195: ok 19632 +195: ok 19633 +195: ok 19634 +195: ok 19635 +195: ok 19636 +195: ok 19637 +195: ok 19638 +195: ok 19639 +195: ok 19640 +195: ok 19641 +195: ok 19642 +195: ok 19643 +195: ok 19644 +195: ok 19645 +195: ok 19646 +195: ok 19647 +195: ok 19648 +195: ok 19649 +195: ok 19650 +195: ok 19651 +195: ok 19652 +195: ok 19653 +195: ok 19654 +195: ok 19655 +195: ok 19656 +195: ok 19657 +195: ok 19658 +195: ok 19659 +195: ok 19660 +195: ok 19661 +195: ok 19662 +195: ok 19663 +195: ok 19664 +195: ok 19665 +195: ok 19666 +195: ok 19667 +195: ok 19668 +195: ok 19669 +195: ok 19670 +195: ok 19671 +195: ok 19672 +195: ok 19673 +195: ok 19674 +195: ok 19675 +195: ok 19676 +195: ok 19677 +195: ok 19678 +195: ok 19679 +195: ok 19680 +195: ok 19681 +195: ok 19682 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19749 +195: ok 19750 +195: ok 19751 +195: ok 19752 +195: ok 19753 +195: ok 19754 +195: ok 19755 +195: ok 19756 +195: ok 19757 +195: ok 19758 +195: ok 19759 +195: ok 19760 +195: ok 19761 +195: ok 19762 +195: ok 19763 +195: ok 19764 +195: ok 19765 +195: ok 19766 +195: ok 19767 +195: ok 19768 +195: ok 19769 +195: ok 19770 +195: ok 19771 +195: ok 19772 +195: ok 19773 +195: ok 19774 +195: ok 19775 +195: ok 19776 +195: ok 19777 +195: ok 19778 +195: ok 19779 +195: ok 19780 +195: ok 19781 +195: ok 19782 +195: ok 19783 +195: ok 19784 +195: ok 19785 +195: ok 19786 +195: ok 19787 +195: ok 19788 +195: ok 19789 +195: ok 19790 +195: ok 19791 +195: ok 19792 +195: ok 19793 +195: ok 19794 +195: ok 19795 +195: ok 19796 +195: ok 19797 +195: ok 19798 +195: ok 19799 +195: ok 19800 +195: ok 19801 +195: ok 19802 +195: ok 19803 +195: ok 19804 +195: ok 19805 +195: ok 19806 +195: ok 19807 +195: ok 19808 +195: ok 19809 +195: ok 19810 +195: ok 19811 +195: ok 19812 +195: ok 19813 +195: ok 19814 +195: ok 19815 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19882 +195: ok 19883 +195: ok 19884 +195: ok 19885 +195: ok 19886 +195: ok 19887 +195: ok 19888 +195: ok 19889 +195: ok 19890 +195: ok 19891 +195: ok 19892 +195: ok 19893 +195: ok 19894 +195: ok 19895 +195: ok 19896 +195: ok 19897 +195: ok 19898 +195: ok 19899 +195: ok 19900 +195: ok 19901 +195: ok 19902 +195: ok 19903 +195: ok 19904 +195: ok 19905 +195: ok 19906 +195: ok 19907 +195: ok 19908 +195: ok 19909 +195: ok 19910 +195: ok 19911 +195: ok 19912 +195: ok 19913 +195: ok 19914 +195: ok 19915 +195: ok 19916 +195: ok 19917 +195: ok 19918 +195: ok 19919 +195: ok 19920 +195: ok 19921 +195: ok 19922 +195: ok 19923 +195: ok 19924 +195: ok 19925 +195: ok 19926 +195: ok 19927 +195: ok 19928 +195: ok 19929 +195: ok 19930 +195: ok 19931 +195: ok 19932 +195: ok 19933 +195: ok 19934 +195: ok 19935 +195: ok 19936 +195: ok 19937 +195: ok 19938 +195: ok 19939 +195: ok 19940 +195: ok 19941 +195: ok 19942 +195: ok 19943 +195: ok 19944 +195: ok 19945 +195: ok 19946 +195: ok 19947 +195: ok 19948 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20015 +195: ok 20016 +195: ok 20017 +195: ok 20018 +195: ok 20019 +195: ok 20020 +195: ok 20021 +195: ok 20022 +195: ok 20023 +195: ok 20024 +195: ok 20025 +195: ok 20026 +195: ok 20027 +195: ok 20028 +195: ok 20029 +195: ok 20030 +195: ok 20031 +195: ok 20032 +195: ok 20033 +195: ok 20034 +195: ok 20035 +195: ok 20036 +195: ok 20037 +195: ok 20038 +195: ok 20039 +195: ok 20040 +195: ok 20041 +195: ok 20042 +195: ok 20043 +195: ok 20044 +195: ok 20045 +195: ok 20046 +195: ok 20047 +195: ok 20048 +195: ok 20049 +195: ok 20050 +195: ok 20051 +195: ok 20052 +195: ok 20053 +195: ok 20054 +195: ok 20055 +195: ok 20056 +195: ok 20057 +195: ok 20058 +195: ok 20059 +195: ok 20060 +195: ok 20061 +195: ok 20062 +195: ok 20063 +195: ok 20064 +195: ok 20065 +195: ok 20066 +195: ok 20067 +195: ok 20068 +195: ok 20069 +195: ok 20070 +195: ok 20071 +195: ok 20072 +195: ok 20073 +195: ok 20074 +195: ok 20075 +195: ok 20076 +195: ok 20077 +195: ok 20078 +195: ok 20079 +195: ok 20080 +195: ok 20081 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20148 +195: ok 20149 +195: ok 20150 +195: ok 20151 +195: ok 20152 +195: ok 20153 +195: ok 20154 +195: ok 20155 +195: ok 20156 +195: ok 20157 +195: ok 20158 +195: ok 20159 +195: ok 20160 +195: ok 20161 +195: ok 20162 +195: ok 20163 +195: ok 20164 +195: ok 20165 +195: ok 20166 +195: ok 20167 +195: ok 20168 +195: ok 20169 +195: ok 20170 +195: ok 20171 +195: ok 20172 +195: ok 20173 +195: ok 20174 +195: ok 20175 +195: ok 20176 +195: ok 20177 +195: ok 20178 +195: ok 20179 +195: ok 20180 +195: ok 20181 +195: ok 20182 +195: ok 20183 +195: ok 20184 +195: ok 20185 +195: ok 20186 +195: ok 20187 +195: ok 20188 +195: ok 20189 +195: ok 20190 +195: ok 20191 +195: ok 20192 +195: ok 20193 +195: ok 20194 +195: ok 20195 +195: ok 20196 +195: ok 20197 +195: ok 20198 +195: ok 20199 +195: ok 20200 +195: ok 20201 +195: ok 20202 +195: ok 20203 +195: ok 20204 +195: ok 20205 +195: ok 20206 +195: ok 20207 +195: ok 20208 +195: ok 20209 +195: ok 20210 +195: ok 20211 +195: ok 20212 +195: ok 20213 +195: ok 20214 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20281 +195: ok 20282 +195: ok 20283 +195: ok 20284 +195: ok 20285 +195: ok 20286 +195: ok 20287 +195: ok 20288 +195: ok 20289 +195: ok 20290 +195: ok 20291 +195: ok 20292 +195: ok 20293 +195: ok 20294 +195: ok 20295 +195: ok 20296 +195: ok 20297 +195: ok 20298 +195: ok 20299 +195: ok 20300 +195: ok 20301 +195: ok 20302 +195: ok 20303 +195: ok 20304 +195: ok 20305 +195: ok 20306 +195: ok 20307 +195: ok 20308 +195: ok 20309 +195: ok 20310 +195: ok 20311 +195: ok 20312 +195: ok 20313 +195: ok 20314 +195: ok 20315 +195: ok 20316 +195: ok 20317 +195: ok 20318 +195: ok 20319 +195: ok 20320 +195: ok 20321 +195: ok 20322 +195: ok 20323 +195: ok 20324 +195: ok 20325 +195: ok 20326 +195: ok 20327 +195: ok 20328 +195: ok 20329 +195: ok 20330 +195: ok 20331 +195: ok 20332 +195: ok 20333 +195: ok 20334 +195: ok 20335 +195: ok 20336 +195: ok 20337 +195: ok 20338 +195: ok 20339 +195: ok 20340 +195: ok 20341 +195: ok 20342 +195: ok 20343 +195: ok 20344 +195: ok 20345 +195: ok 20346 +195: ok 20347 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20414 +195: ok 20415 +195: ok 20416 +195: ok 20417 +195: ok 20418 +195: ok 20419 +195: ok 20420 +195: ok 20421 +195: ok 20422 +195: ok 20423 +195: ok 20424 +195: ok 20425 +195: ok 20426 +195: ok 20427 +195: ok 20428 +195: ok 20429 +195: ok 20430 +195: ok 20431 +195: ok 20432 +195: ok 20433 +195: ok 20434 +195: ok 20435 +195: ok 20436 +195: ok 20437 +195: ok 20438 +195: ok 20439 +195: ok 20440 +195: ok 20441 +195: ok 20442 +195: ok 20443 +195: ok 20444 +195: ok 20445 +195: ok 20446 +195: ok 20447 +195: ok 20448 +195: ok 20449 +195: ok 20450 +195: ok 20451 +195: ok 20452 +195: ok 20453 +195: ok 20454 +195: ok 20455 +195: ok 20456 +195: ok 20457 +195: ok 20458 +195: ok 20459 +195: ok 20460 +195: ok 20461 +195: ok 20462 +195: ok 20463 +195: ok 20464 +195: ok 20465 +195: ok 20466 +195: ok 20467 +195: ok 20468 +195: ok 20469 +195: ok 20470 +195: ok 20471 +195: ok 20472 +195: ok 20473 +195: ok 20474 +195: ok 20475 +195: ok 20476 +195: ok 20477 +195: ok 20478 +195: ok 20479 +195: ok 20480 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21611 +195: ok 21612 +195: ok 21613 +195: ok 21614 +195: ok 21615 +195: ok 21616 +195: ok 21617 +195: ok 21618 +195: ok 21619 +195: ok 21620 +195: ok 21621 +195: ok 21622 +195: ok 21623 +195: ok 21624 +195: ok 21625 +195: ok 21626 +195: ok 21627 +195: ok 21628 +195: ok 21629 +195: ok 21630 +195: ok 21631 +195: ok 21632 +195: ok 21633 +195: ok 21634 +195: ok 21635 +195: ok 21636 +195: ok 21637 +195: ok 21638 +195: ok 21639 +195: ok 21640 +195: ok 21641 +195: ok 21642 +195: ok 21643 +195: ok 21644 +195: ok 21645 +195: ok 21646 +195: ok 21647 +195: ok 21648 +195: ok 21649 +195: ok 21650 +195: ok 21651 +195: ok 21652 +195: ok 21653 +195: ok 21654 +195: ok 21655 +195: ok 21656 +195: ok 21657 +195: ok 21658 +195: ok 21659 +195: ok 21660 +195: ok 21661 +195: ok 21662 +195: ok 21663 +195: ok 21664 +195: ok 21665 +195: ok 21666 +195: ok 21667 +195: ok 21668 +195: ok 21669 +195: ok 21670 +195: ok 21671 +195: ok 21672 +195: ok 21673 +195: ok 21674 +195: ok 21675 +195: ok 21676 +195: ok 21677 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21744 +195: ok 21745 +195: ok 21746 +195: ok 21747 +195: ok 21748 +195: ok 21749 +195: ok 21750 +195: ok 21751 +195: ok 21752 +195: ok 21753 +195: ok 21754 +195: ok 21755 +195: ok 21756 +195: ok 21757 +195: ok 21758 +195: ok 21759 +195: ok 21760 +195: ok 21761 +195: ok 21762 +195: ok 21763 +195: ok 21764 +195: ok 21765 +195: ok 21766 +195: ok 21767 +195: ok 21768 +195: ok 21769 +195: ok 21770 +195: ok 21771 +195: ok 21772 +195: ok 21773 +195: ok 21774 +195: ok 21775 +195: ok 21776 +195: ok 21777 +195: ok 21778 +195: ok 21779 +195: ok 21780 +195: ok 21781 +195: ok 21782 +195: ok 21783 +195: ok 21784 +195: ok 21785 +195: ok 21786 +195: ok 21787 +195: ok 21788 +195: ok 21789 +195: ok 21790 +195: ok 21791 +195: ok 21792 +195: ok 21793 +195: ok 21794 +195: ok 21795 +195: ok 21796 +195: ok 21797 +195: ok 21798 +195: ok 21799 +195: ok 21800 +195: ok 21801 +195: ok 21802 +195: ok 21803 +195: ok 21804 +195: ok 21805 +195: ok 21806 +195: ok 21807 +195: ok 21808 +195: ok 21809 +195: ok 21810 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22010 +195: ok 22011 +195: ok 22012 +195: ok 22013 +195: ok 22014 +195: ok 22015 +195: ok 22016 +195: ok 22017 +195: ok 22018 +195: ok 22019 +195: ok 22020 +195: ok 22021 +195: ok 22022 +195: ok 22023 +195: ok 22024 +195: ok 22025 +195: ok 22026 +195: ok 22027 +195: ok 22028 +195: ok 22029 +195: ok 22030 +195: ok 22031 +195: ok 22032 +195: ok 22033 +195: ok 22034 +195: ok 22035 +195: ok 22036 +195: ok 22037 +195: ok 22038 +195: ok 22039 +195: ok 22040 +195: ok 22041 +195: ok 22042 +195: ok 22043 +195: ok 22044 +195: ok 22045 +195: ok 22046 +195: ok 22047 +195: ok 22048 +195: ok 22049 +195: ok 22050 +195: ok 22051 +195: ok 22052 +195: ok 22053 +195: ok 22054 +195: ok 22055 +195: ok 22056 +195: ok 22057 +195: ok 22058 +195: ok 22059 +195: ok 22060 +195: ok 22061 +195: ok 22062 +195: ok 22063 +195: ok 22064 +195: ok 22065 +195: ok 22066 +195: ok 22067 +195: ok 22068 +195: ok 22069 +195: ok 22070 +195: ok 22071 +195: ok 22072 +195: ok 22073 +195: ok 22074 +195: ok 22075 +195: ok 22076 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22143 +195: ok 22144 +195: ok 22145 +195: ok 22146 +195: ok 22147 +195: ok 22148 +195: ok 22149 +195: ok 22150 +195: ok 22151 +195: ok 22152 +195: ok 22153 +195: ok 22154 +195: ok 22155 +195: ok 22156 +195: ok 22157 +195: ok 22158 +195: ok 22159 +195: ok 22160 +195: ok 22161 +195: ok 22162 +195: ok 22163 +195: ok 22164 +195: ok 22165 +195: ok 22166 +195: ok 22167 +195: ok 22168 +195: ok 22169 +195: ok 22170 +195: ok 22171 +195: ok 22172 +195: ok 22173 +195: ok 22174 +195: ok 22175 +195: ok 22176 +195: ok 22177 +195: ok 22178 +195: ok 22179 +195: ok 22180 +195: ok 22181 +195: ok 22182 +195: ok 22183 +195: ok 22184 +195: ok 22185 +195: ok 22186 +195: ok 22187 +195: ok 22188 +195: ok 22189 +195: ok 22190 +195: ok 22191 +195: ok 22192 +195: ok 22193 +195: ok 22194 +195: ok 22195 +195: ok 22196 +195: ok 22197 +195: ok 22198 +195: ok 22199 +195: ok 22200 +195: ok 22201 +195: ok 22202 +195: ok 22203 +195: ok 22204 +195: ok 22205 +195: ok 22206 +195: ok 22207 +195: ok 22208 +195: ok 22209 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22276 +195: ok 22277 +195: ok 22278 +195: ok 22279 +195: ok 22280 +195: ok 22281 +195: ok 22282 +195: ok 22283 +195: ok 22284 +195: ok 22285 +195: ok 22286 +195: ok 22287 +195: ok 22288 +195: ok 22289 +195: ok 22290 +195: ok 22291 +195: ok 22292 +195: ok 22293 +195: ok 22294 +195: ok 22295 +195: ok 22296 +195: ok 22297 +195: ok 22298 +195: ok 22299 +195: ok 22300 +195: ok 22301 +195: ok 22302 +195: ok 22303 +195: ok 22304 +195: ok 22305 +195: ok 22306 +195: ok 22307 +195: ok 22308 +195: ok 22309 +195: ok 22310 +195: ok 22311 +195: ok 22312 +195: ok 22313 +195: ok 22314 +195: ok 22315 +195: ok 22316 +195: ok 22317 +195: ok 22318 +195: ok 22319 +195: ok 22320 +195: ok 22321 +195: ok 22322 +195: ok 22323 +195: ok 22324 +195: ok 22325 +195: ok 22326 +195: ok 22327 +195: ok 22328 +195: ok 22329 +195: ok 22330 +195: ok 22331 +195: ok 22332 +195: ok 22333 +195: ok 22334 +195: ok 22335 +195: ok 22336 +195: ok 22337 +195: ok 22338 +195: ok 22339 +195: ok 22340 +195: ok 22341 +195: ok 22342 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22409 +195: ok 22410 +195: ok 22411 +195: ok 22412 +195: ok 22413 +195: ok 22414 +195: ok 22415 +195: ok 22416 +195: ok 22417 +195: ok 22418 +195: ok 22419 +195: ok 22420 +195: ok 22421 +195: ok 22422 +195: ok 22423 +195: ok 22424 +195: ok 22425 +195: ok 22426 +195: ok 22427 +195: ok 22428 +195: ok 22429 +195: ok 22430 +195: ok 22431 +195: ok 22432 +195: ok 22433 +195: ok 22434 +195: ok 22435 +195: ok 22436 +195: ok 22437 +195: ok 22438 +195: ok 22439 +195: ok 22440 +195: ok 22441 +195: ok 22442 +195: ok 22443 +195: ok 22444 +195: ok 22445 +195: ok 22446 +195: ok 22447 +195: ok 22448 +195: ok 22449 +195: ok 22450 +195: ok 22451 +195: ok 22452 +195: ok 22453 +195: ok 22454 +195: ok 22455 +195: ok 22456 +195: ok 22457 +195: ok 22458 +195: ok 22459 +195: ok 22460 +195: ok 22461 +195: ok 22462 +195: ok 22463 +195: ok 22464 +195: ok 22465 +195: ok 22466 +195: ok 22467 +195: ok 22468 +195: ok 22469 +195: ok 22470 +195: ok 22471 +195: ok 22472 +195: ok 22473 +195: ok 22474 +195: ok 22475 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22542 +195: ok 22543 +195: ok 22544 +195: ok 22545 +195: ok 22546 +195: ok 22547 +195: ok 22548 +195: ok 22549 +195: ok 22550 +195: ok 22551 +195: ok 22552 +195: ok 22553 +195: ok 22554 +195: ok 22555 +195: ok 22556 +195: ok 22557 +195: ok 22558 +195: ok 22559 +195: ok 22560 +195: ok 22561 +195: ok 22562 +195: ok 22563 +195: ok 22564 +195: ok 22565 +195: ok 22566 +195: ok 22567 +195: ok 22568 +195: ok 22569 +195: ok 22570 +195: ok 22571 +195: ok 22572 +195: ok 22573 +195: ok 22574 +195: ok 22575 +195: ok 22576 +195: ok 22577 +195: ok 22578 +195: ok 22579 +195: ok 22580 +195: ok 22581 +195: ok 22582 +195: ok 22583 +195: ok 22584 +195: ok 22585 +195: ok 22586 +195: ok 22587 +195: ok 22588 +195: ok 22589 +195: ok 22590 +195: ok 22591 +195: ok 22592 +195: ok 22593 +195: ok 22594 +195: ok 22595 +195: ok 22596 +195: ok 22597 +195: ok 22598 +195: ok 22599 +195: ok 22600 +195: ok 22601 +195: ok 22602 +195: ok 22603 +195: ok 22604 +195: ok 22605 +195: ok 22606 +195: ok 22607 +195: ok 22608 +195: ok 22609 +195: ok 22610 +195: ok 22611 +195: ok 22612 +195: ok 22613 +195: ok 22614 +195: ok 22615 +195: ok 22616 +195: ok 22617 +195: ok 22618 +195: ok 22619 +195: ok 22620 +195: ok 22621 +195: ok 22622 +195: ok 22623 +195: ok 22624 +195: ok 22625 +195: ok 22626 +195: ok 22627 +195: ok 22628 +195: ok 22629 +195: ok 22630 +195: ok 22631 +195: ok 22632 +195: ok 22633 +195: ok 22634 +195: ok 22635 +195: ok 22636 +195: ok 22637 +195: ok 22638 +195: ok 22639 +195: ok 22640 +195: ok 22641 +195: ok 22642 +195: ok 22643 +195: ok 22644 +195: ok 22645 +195: ok 22646 +195: ok 22647 +195: ok 22648 +195: ok 22649 +195: ok 22650 +195: ok 22651 +195: ok 22652 +195: ok 22653 +195: ok 22654 +195: ok 22655 +195: ok 22656 +195: ok 22657 +195: ok 22658 +195: ok 22659 +195: ok 22660 +195: ok 22661 +195: ok 22662 +195: ok 22663 +195: ok 22664 +195: ok 22665 +195: ok 22666 +195: ok 22667 +195: ok 22668 +195: ok 22669 +195: ok 22670 +195: ok 22671 +195: ok 22672 +195: ok 22673 +195: ok 22674 +195: ok 22675 +195: ok 22676 +195: ok 22677 +195: ok 22678 +195: ok 22679 +195: ok 22680 +195: ok 22681 +195: ok 22682 +195: ok 22683 +195: ok 22684 +195: ok 22685 +195: ok 22686 +195: ok 22687 +195: ok 22688 +195: ok 22689 +195: ok 22690 +195: ok 22691 +195: ok 22692 +195: ok 22693 +195: ok 22694 +195: ok 22695 +195: ok 22696 +195: ok 22697 +195: ok 22698 +195: ok 22699 +195: ok 22700 +195: ok 22701 +195: ok 22702 +195: ok 22703 +195: ok 22704 +195: ok 22705 +195: ok 22706 +195: ok 22707 +195: ok 22708 +195: ok 22709 +195: ok 22710 +195: ok 22711 +195: ok 22712 +195: ok 22713 +195: ok 22714 +195: ok 22715 +195: ok 22716 +195: ok 22717 +195: ok 22718 +195: ok 22719 +195: ok 22720 +195: ok 22721 +195: ok 22722 +195: ok 22723 +195: ok 22724 +195: ok 22725 +195: ok 22726 +195: ok 22727 +195: ok 22728 +195: ok 22729 +195: ok 22730 +195: ok 22731 +195: ok 22732 +195: ok 22733 +195: ok 22734 +195: ok 22735 +195: ok 22736 +195: ok 22737 +195: ok 22738 +195: ok 22739 +195: ok 22740 +195: ok 22741 +195: ok 22742 +195: ok 22743 +195: ok 22744 +195: ok 22745 +195: ok 22746 +195: ok 22747 +195: ok 22748 +195: ok 22749 +195: ok 22750 +195: ok 22751 +195: ok 22752 +195: ok 22753 +195: ok 22754 +195: ok 22755 +195: ok 22756 +195: ok 22757 +195: ok 22758 +195: ok 22759 +195: ok 22760 +195: ok 22761 +195: ok 22762 +195: ok 22763 +195: ok 22764 +195: ok 22765 +195: ok 22766 +195: ok 22767 +195: ok 22768 +195: ok 22769 +195: ok 22770 +195: ok 22771 +195: ok 22772 +195: ok 22773 +195: ok 22774 +195: ok 22775 +195: ok 22776 +195: ok 22777 +195: ok 22778 +195: ok 22779 +195: ok 22780 +195: ok 22781 +195: ok 22782 +195: ok 22783 +195: ok 22784 +195: ok 22785 +195: ok 22786 +195: ok 22787 +195: ok 22788 +195: ok 22789 +195: ok 22790 +195: ok 22791 +195: ok 22792 +195: ok 22793 +195: ok 22794 +195: ok 22795 +195: ok 22796 +195: ok 22797 +195: ok 22798 +195: ok 22799 +195: ok 22800 +195: ok 22801 +195: ok 22802 +195: ok 22803 +195: ok 22804 +195: ok 22805 +195: ok 22806 +195: ok 22807 +195: ok 22808 +195: ok 22809 +195: ok 22810 +195: ok 22811 +195: ok 22812 +195: ok 22813 +195: ok 22814 +195: ok 22815 +195: ok 22816 +195: ok 22817 +195: ok 22818 +195: ok 22819 +195: ok 22820 +195: ok 22821 +195: ok 22822 +195: ok 22823 +195: ok 22824 +195: ok 22825 +195: ok 22826 +195: ok 22827 +195: ok 22828 +195: ok 22829 +195: ok 22830 +195: ok 22831 +195: ok 22832 +195: ok 22833 +195: ok 22834 +195: ok 22835 +195: ok 22836 +195: ok 22837 +195: ok 22838 +195: ok 22839 +195: ok 22840 +195: ok 22841 +195: ok 22842 +195: ok 22843 +195: ok 22844 +195: ok 22845 +195: ok 22846 +195: ok 22847 +195: ok 22848 +195: ok 22849 +195: ok 22850 +195: ok 22851 +195: ok 22852 +195: ok 22853 +195: ok 22854 +195: ok 22855 +195: ok 22856 +195: ok 22857 +195: ok 22858 +195: ok 22859 +195: ok 22860 +195: ok 22861 +195: ok 22862 +195: ok 22863 +195: ok 22864 +195: ok 22865 +195: ok 22866 +195: ok 22867 +195: ok 22868 +195: ok 22869 +195: ok 22870 +195: ok 22871 +195: ok 22872 +195: ok 22873 +195: ok 22874 +195: ok 22875 +195: ok 22876 +195: ok 22877 +195: ok 22878 +195: ok 22879 +195: ok 22880 +195: ok 22881 +195: ok 22882 +195: ok 22883 +195: ok 22884 +195: ok 22885 +195: ok 22886 +195: ok 22887 +195: ok 22888 +195: ok 22889 +195: ok 22890 +195: ok 22891 +195: ok 22892 +195: ok 22893 +195: ok 22894 +195: ok 22895 +195: ok 22896 +195: ok 22897 +195: ok 22898 +195: ok 22899 +195: ok 22900 +195: ok 22901 +195: ok 22902 +195: ok 22903 +195: ok 22904 +195: ok 22905 +195: ok 22906 +195: ok 22907 +195: ok 22908 +195: ok 22909 +195: ok 22910 +195: ok 22911 +195: ok 22912 +195: ok 22913 +195: ok 22914 +195: ok 22915 +195: ok 22916 +195: ok 22917 +195: ok 22918 +195: ok 22919 +195: ok 22920 +195: ok 22921 +195: ok 22922 +195: ok 22923 +195: ok 22924 +195: ok 22925 +195: ok 22926 +195: ok 22927 +195: ok 22928 +195: ok 22929 +195: ok 22930 +195: ok 22931 +195: ok 22932 +195: ok 22933 +195: ok 22934 +195: ok 22935 +195: ok 22936 +195: ok 22937 +195: ok 22938 +195: ok 22939 +195: ok 22940 +195: ok 22941 +195: ok 22942 +195: ok 22943 +195: ok 22944 +195: ok 22945 +195: ok 22946 +195: ok 22947 +195: ok 22948 +195: ok 22949 +195: ok 22950 +195: ok 22951 +195: ok 22952 +195: ok 22953 +195: ok 22954 +195: ok 22955 +195: ok 22956 +195: ok 22957 +195: ok 22958 +195: ok 22959 +195: ok 22960 +195: ok 22961 +195: ok 22962 +195: ok 22963 +195: ok 22964 +195: ok 22965 +195: ok 22966 +195: ok 22967 +195: ok 22968 +195: ok 22969 +195: ok 22970 +195: ok 22971 +195: ok 22972 +195: ok 22973 +195: ok 22974 +195: ok 22975 +195: ok 22976 +195: ok 22977 +195: ok 22978 +195: ok 22979 +195: ok 22980 +195: ok 22981 +195: ok 22982 +195: ok 22983 +195: ok 22984 +195: ok 22985 +195: ok 22986 +195: ok 22987 +195: ok 22988 +195: ok 22989 +195: ok 22990 +195: ok 22991 +195: ok 22992 +195: ok 22993 +195: ok 22994 +195: ok 22995 +195: ok 22996 +195: ok 22997 +195: ok 22998 +195: ok 22999 +195: ok 23000 +195: # math: passed testDistancesAnglesOrthogonality +195: 1..23000 +195: # math: all tests are successful +189/229 Test #197: test_math_4 ...................... Passed 0.54 sec +205: ok 4671 # correct ring bond data +205: ok 4672 # correct ring bond data +205: ok 4673 # correct ring bond data +205: ok 4674 # correct ring bond data +205: ok 4675 # correct ring bond data +205: ok 4676 # correct ring bond data +205: ok 4677 # SSSR size matches reference +205: ok 4678 # correct SSSR count +205: ok 4679 # ring membership passed +205: ok 4680 # correct SSSR count +205: ok 4681 # ring membership passed +205: ok 4682 # correct SSSR count +205: ok 4683 # ring membership passed +205: ok 4684 # correct SSSR count +205: ok 4685 # ring membership passed +205: ok 4686 # correct SSSR count +205: ok 4687 # ring membership passed +205: ok 4688 # correct SSSR count +205: ok 4689 # ring membership passed +205: ok 4690 # correct SSSR count +205: ok 4691 # ring membership passed +205: ok 4692 # correct SSSR count +205: ok 4693 # ring membership passed +205: ok 4694 # correct SSSR count +205: ok 4695 # ring membership passed +205: ok 4696 # correct SSSR count +205: ok 4697 # ring membership passed +205: ok 4698 # correct SSSR count +205: ok 4699 # ring membership passed +205: ok 4700 # correct SSSR count +205: ok 4701 # ring membership passed +205: ok 4702 # correct SSSR count +205: ok 4703 # ring membership passed +205: ok 4704 # correct SSSR count +205: ok 4705 # ring membership passed +205: ok 4706 # correct ring bond data +205: ok 4707 # correct ring bond data +205: ok 4708 # correct ring bond data +205: ok 4709 # correct ring bond data +205: ok 4710 # correct ring bond data +205: ok 4711 # correct ring bond data +205: ok 4712 # correct ring bond data +205: ok 4713 # correct ring bond data +205: ok 4714 # correct ring bond data +205: ok 4715 # correct ring bond data +205: ok 4716 # correct ring bond data +205: ok 4717 # correct ring bond data +205: ok 4718 # correct ring bond data +205: ok 4719 # correct ring bond data +205: ok 4720 # correct ring bond data +205: ok 4721 # correct ring bond data +205: ok 4722 # correct ring bond data +205: ok 4723 # correct ring bond data +205: ok 4724 # SSSR size matches reference +205: ok 4725 # correct SSSR count +205: ok 4726 # ring membership passed +205: ok 4727 # correct SSSR count +205: ok 4728 # ring membership passed +205: ok 4729 # correct SSSR count +205: ok 4730 # ring membership passed +205: ok 4731 # correct SSSR count +205: ok 4732 # ring membership passed +205: ok 4733 # correct SSSR count +205: ok 4734 # ring membership passed +205: ok 4735 # correct SSSR count +205: ok 4736 # ring membership passed +205: ok 4737 # correct SSSR count +205: ok 4738 # ring membership passed +205: ok 4739 # correct SSSR count +205: ok 4740 # ring membership passed +205: ok 4741 # correct SSSR count +205: ok 4742 # ring membership passed +205: ok 4743 # correct SSSR count +205: ok 4744 # ring membership passed +205: ok 4745 # correct SSSR count +205: ok 4746 # ring membership passed +205: ok 4747 # correct SSSR count +205: ok 4748 # ring membership passed +205: ok 4749 # correct SSSR count +205: ok 4750 # ring membership passed +205: ok 4751 # correct SSSR count +205: ok 4752 # ring membership passed +205: ok 4753 # correct SSSR count +205: ok 4754 # ring membership passed +205: ok 4755 # correct SSSR count +205: ok 4756 # ring membership passed +205: ok 4757 # correct SSSR count +205: ok 4758 # ring membership passed +205: ok 4759 # correct ring bond data +205: ok 4760 # correct ring bond data +205: ok 4761 # correct ring bond data +205: ok 4762 # correct ring bond data +205: ok 4763 # correct ring bond data +205: ok 4764 # correct ring bond data +205: ok 4765 # correct ring bond data +205: ok 4766 # correct ring bond data +205: ok 4767 # correct ring bond data +205: ok 4768 # correct ring bond data +205: ok 4769 # correct ring bond data +205: ok 4770 # correct ring bond data +205: ok 4771 # correct ring bond data +205: ok 4772 # correct ring bond data +205: ok 4773 # correct ring bond data +205: ok 4774 # correct ring bond data +205: ok 4775 # correct ring bond data +205: ok 4776 # correct ring bond data +205: ok 4777 # SSSR size matches reference +205: ok 4778 # correct SSSR count +205: ok 4779 # ring membership passed +205: ok 4780 # correct SSSR count +205: ok 4781 # ring membership passed +205: ok 4782 # correct SSSR count +205: ok 4783 # ring membership passed +205: ok 4784 # correct SSSR count +205: ok 4785 # ring membership passed +205: ok 4786 # correct SSSR count +205: ok 4787 # ring membership passed +205: ok 4788 # correct SSSR count +205: ok 4789 # ring membership passed +205: ok 4790 # correct SSSR count +205: ok 4791 # ring membership passed +205: ok 4792 # correct SSSR count +205: ok 4793 # ring membership passed +205: ok 4794 # correct SSSR count +205: ok 4795 # ring membership passed +205: ok 4796 # correct SSSR count +205: ok 4797 # ring membership passed +205: ok 4798 # correct SSSR count +205: ok 4799 # ring membership passed +205: ok 4800 # correct SSSR count +205: ok 4801 # ring membership passed +205: ok 4802 # correct SSSR count +205: ok 4803 # ring membership passed +205: ok 4804 # correct SSSR count +205: ok 4805 # ring membership passed +205: ok 4806 # correct SSSR count +205: ok 4807 # ring membership passed +205: ok 4808 # correct SSSR count +205: ok 4809 # ring membership passed +205: ok 4810 # correct SSSR count +205: ok 4811 # ring membership passed +205: ok 4812 # correct ring bond data +205: ok 4813 # correct ring bond data +205: ok 4814 # correct ring bond data +205: ok 4815 # correct ring bond data +205: ok 4816 # correct ring bond data +205: ok 4817 # correct ring bond data +205: ok 4818 # correct ring bond data +205: ok 4819 # correct ring bond data +205: ok 4820 # correct ring bond data +205: ok 4821 # correct ring bond data +205: ok 4822 # correct ring bond data +205: ok 4823 # correct ring bond data +205: ok 4824 # correct ring bond data +205: ok 4825 # correct ring bond data +205: ok 4826 # correct ring bond data +205: ok 4827 # correct ring bond data +205: ok 4828 # correct ring bond data +205: ok 4829 # correct ring bond data +205: ok 4830 # correct ring bond data +205: ok 4831 # correct ring bond data +205: ok 4832 # SSSR size matches reference +205: ok 4833 # correct SSSR count +205: ok 4834 # ring membership passed +205: ok 4835 # correct SSSR count +205: ok 4836 # ring membership passed +205: ok 4837 # correct SSSR count +205: ok 4838 # ring membership passed +205: ok 4839 # correct SSSR count +205: ok 4840 # ring membership passed +205: ok 4841 # correct SSSR count +205: ok 4842 # ring membership passed +205: ok 4843 # correct SSSR count +205: ok 4844 # ring membership passed +205: ok 4845 # correct SSSR count +205: ok 4846 # ring membership passed +205: ok 4847 # correct SSSR count +205: ok 4848 # ring membership passed +205: ok 4849 # correct SSSR count +205: ok 4850 # ring membership passed +205: ok 4851 # correct SSSR count +205: ok 4852 # ring membership passed +205: ok 4853 # correct SSSR count +205: ok 4854 # ring membership passed +205: ok 4855 # correct SSSR count +205: ok 4856 # ring membership passed +205: ok 4857 # correct SSSR count +205: ok 4858 # ring membership passed +205: ok 4859 # correct SSSR count +205: ok 4860 # ring membership passed +205: ok 4861 # correct SSSR count +205: ok 4862 # ring membership passed +205: ok 4863 # correct SSSR count +205: ok 4864 # ring membership passed +205: ok 4865 # correct SSSR count +205: ok 4866 # ring membership passed +205: ok 4867 # correct SSSR count +205: ok 4868 # ring membership passed +205: ok 4869 # correct SSSR count +205: ok 4870 # ring membership passed +205: ok 4871 # correct ring bond data +205: ok 4872 # correct ring bond data +205: ok 4873 # correct ring bond data +205: ok 4874 # correct ring bond data +205: ok 4875 # correct ring bond data +205: ok 4876 # correct ring bond data +205: ok 4877 # correct ring bond data +205: ok 4878 # correct ring bond data +205: ok 4879 # correct ring bond data +205: ok 4880 # correct ring bond data +205: ok 4881 # correct ring bond data +205: ok 4882 # correct ring bond data +205: ok 4883 # correct ring bond data +205: ok 4884 # correct ring bond data +205: ok 4885 # correct ring bond data +205: ok 4886 # correct ring bond data +205: ok 4887 # correct ring bond data +205: ok 4888 # correct ring bond data +205: ok 4889 # correct ring bond data +205: ok 4890 # correct ring bond data +205: ok 4891 # correct ring bond data +205: ok 4892 # SSSR size matches reference +205: ok 4893 # correct SSSR count +205: ok 4894 # ring membership passed +205: ok 4895 # correct SSSR count +205: ok 4896 # ring membership passed +205: ok 4897 # correct SSSR count +205: ok 4898 # ring membership passed +205: ok 4899 # correct SSSR count +205: ok 4900 # ring membership passed +205: ok 4901 # correct SSSR count +205: ok 4902 # ring membership passed +205: ok 4903 # correct SSSR count +205: ok 4904 # ring membership passed +205: ok 4905 # correct SSSR count +205: ok 4906 # ring membership passed +205: ok 4907 # correct SSSR count +205: ok 4908 # ring membership passed +205: ok 4909 # correct SSSR count +205: ok 4910 # ring membership passed +205: ok 4911 # correct SSSR count +205: ok 4912 # ring membership passed +205: ok 4913 # correct SSSR count +205: ok 4914 # ring membership passed +205: ok 4915 # correct SSSR count +205: ok 4916 # ring membership passed +205: ok 4917 # correct SSSR count +205: ok 4918 # ring membership passed +205: ok 4919 # correct SSSR count +205: ok 4920 # ring membership passed +205: ok 4921 # correct SSSR count +205: ok 4922 # ring membership passed +205: ok 4923 # correct SSSR count +205: ok 4924 # ring membership passed +205: ok 4925 # correct SSSR count +205: ok 4926 # ring membership passed +205: ok 4927 # correct SSSR count +205: ok 4928 # ring membership passed +205: ok 4929 # correct SSSR count +205: ok 4930 # ring membership passed +205: ok 4931 # correct SSSR count +205: ok 4932 # ring membership passed +205: ok 4933 # correct ring bond data +205: ok 4934 # correct ring bond data +205: ok 4935 # correct ring bond data +205: ok 4936 # correct ring bond data +205: ok 4937 # correct ring bond data +205: ok 4938 # correct ring bond data +205: ok 4939 # correct ring bond data +205: ok 4940 # correct ring bond data +205: ok 4941 # correct ring bond data +205: ok 4942 # correct ring bond data +205: ok 4943 # correct ring bond data +205: ok 4944 # correct ring bond data +205: ok 4945 # correct ring bond data +205: ok 4946 # correct ring bond data +205: ok 4947 # correct ring bond data +205: ok 4948 # correct ring bond data +205: ok 4949 # correct ring bond data +205: ok 4950 # correct ring bond data +205: ok 4951 # correct ring bond data +205: ok 4952 # SSSR size matches reference +205: ok 4953 # correct SSSR count +205: ok 4954 # ring membership passed +205: ok 4955 # correct SSSR count +205: ok 4956 # ring membership passed +205: ok 4957 # correct SSSR count +205: ok 4958 # ring membership passed +205: ok 4959 # correct SSSR count +205: ok 4960 # ring membership passed +205: ok 4961 # correct SSSR count +205: ok 4962 # ring membership passed +205: ok 4963 # correct SSSR count +205: ok 4964 # ring membership passed +205: ok 4965 # correct SSSR count +205: ok 4966 # ring membership passed +205: ok 4967 # correct SSSR count +205: ok 4968 # ring membership passed +205: ok 4969 # correct SSSR count +205: ok 4970 # ring membership passed +205: ok 4971 # correct SSSR count +205: ok 4972 # ring membership passed +205: ok 4973 # correct SSSR count +205: ok 4974 # ring membership passed +205: ok 4975 # correct SSSR count +205: ok 4976 # ring membership passed +205: ok 4977 # correct SSSR count +205: ok 4978 # ring membership passed +205: ok 4979 # correct SSSR count +205: ok 4980 # ring membership passed +205: ok 4981 # correct SSSR count +205: ok 4982 # ring membership passed +205: ok 4983 # correct SSSR count +205: ok 4984 # ring membership passed +205: ok 4985 # correct SSSR count +205: ok 4986 # ring membership passed +205: ok 4987 # correct SSSR count +205: ok 4988 # ring membership passed +205: ok 4989 # correct ring bond data +205: ok 4990 # correct ring bond data +205: ok 4991 # correct ring bond data +205: ok 4992 # correct ring bond data +205: ok 4993 # correct ring bond data +205: ok 4994 # correct ring bond data +205: ok 4995 # correct ring bond data +205: ok 4996 # correct ring bond data +205: ok 4997 # correct ring bond data +205: ok 4998 # correct ring bond data +205: ok 4999 # correct ring bond data +205: ok 5000 # correct ring bond data +205: ok 5001 # correct ring bond data +205: ok 5002 # correct ring bond data +205: ok 5003 # correct ring bond data +205: ok 5004 # correct ring bond data +205: ok 5005 # correct ring bond data +205: ok 5006 # correct ring bond data +205: ok 5007 # correct ring bond data +205: ok 5008 # SSSR size matches reference +205: ok 5009 # correct SSSR count +205: ok 5010 # ring membership passed +205: ok 5011 # correct SSSR count +205: ok 5012 # ring membership passed +205: ok 5013 # correct SSSR count +205: ok 5014 # ring membership passed +205: ok 5015 # correct SSSR count +205: ok 5016 # ring membership passed +205: ok 5017 # correct SSSR count +205: ok 5018 # ring membership passed +205: ok 5019 # correct SSSR count +205: ok 5020 # ring membership passed +205: ok 5021 # correct SSSR count +205: ok 5022 # ring membership passed +205: ok 5023 # correct SSSR count +205: ok 5024 # ring membership passed +205: ok 5025 # correct SSSR count +205: ok 5026 # ring membership passed +205: ok 5027 # correct SSSR count +205: ok 5028 # ring membership passed +205: ok 5029 # correct SSSR count +205: ok 5030 # ring membership passed +205: ok 5031 # correct SSSR count +205: ok 5032 # ring membership passed +205: ok 5033 # correct SSSR count +205: ok 5034 # ring membership passed +205: ok 5035 # correct SSSR count +205: ok 5036 # ring membership passed +205: ok 5037 # correct SSSR count +205: ok 5038 # ring membership passed +205: ok 5039 # correct SSSR count +205: ok 5040 # ring membership passed +205: ok 5041 # correct SSSR count +205: ok 5042 # ring membership passed +205: ok 5043 # correct SSSR count +205: ok 5044 # ring membership passed +205: ok 5045 # correct ring bond data +205: ok 5046 # correct ring bond data +205: ok 5047 # correct ring bond data +205: ok 5048 # correct ring bond data +205: ok 5049 # correct ring bond data +205: ok 5050 # correct ring bond data +205: ok 5051 # correct ring bond data +205: ok 5052 # correct ring bond data +205: ok 5053 # correct ring bond data +205: ok 5054 # correct ring bond data +205: ok 5055 # correct ring bond data +205: ok 5056 # correct ring bond data +205: ok 5057 # correct ring bond data +205: ok 5058 # correct ring bond data +205: ok 5059 # correct ring bond data +205: ok 5060 # correct ring bond data +205: ok 5061 # correct ring bond data +205: ok 5062 # correct ring bond data +205: ok 5063 # correct ring bond data +205: ok 5064 # correct ring bond data +205: ok 5065 # SSSR size matches reference +205: ok 5066 # correct SSSR count +205: ok 5067 # ring membership passed +205: ok 5068 # correct SSSR count +205: ok 5069 # ring membership passed +205: ok 5070 # correct SSSR count +205: ok 5071 # ring membership passed +205: ok 5072 # correct SSSR count +205: ok 5073 # ring membership passed +205: ok 5074 # correct SSSR count +205: ok 5075 # ring membership passed +205: ok 5076 # correct SSSR count +205: ok 5077 # ring membership passed +205: ok 5078 # correct SSSR count +205: ok 5079 # ring membership passed +205: ok 5080 # correct SSSR count +205: ok 5081 # ring membership passed +205: ok 5082 # correct SSSR count +205: ok 5083 # ring membership passed +205: ok 5084 # correct SSSR count +205: ok 5085 # ring membership passed +205: ok 5086 # correct SSSR count +205: ok 5087 # ring membership passed +205: ok 5088 # correct SSSR count +205: ok 5089 # ring membership passed +205: ok 5090 # correct SSSR count +205: ok 5091 # ring membership passed +205: ok 5092 # correct SSSR count +205: ok 5093 # ring membership passed +205: ok 5094 # correct SSSR count +205: ok 5095 # ring membership passed +205: ok 5096 # correct SSSR count +205: ok 5097 # ring membership passed +205: ok 5098 # correct SSSR count +205: ok 5099 # ring membership passed +205: ok 5100 # correct SSSR count +205: ok 5101 # ring membership passed +205: ok 5102 # correct SSSR count +205: ok 5103 # ring membership passed +205: ok 5104 # correct ring bond data +205: ok 5105 # correct ring bond data +205: ok 5106 # correct ring bond data +205: ok 5107 # correct ring bond data +205: ok 5108 # correct ring bond data +205: ok 5109 # correct ring bond data +205: ok 5110 # correct ring bond data +205: ok 5111 # correct ring bond data +205: ok 5112 # correct ring bond data +205: ok 5113 # correct ring bond data +205: ok 5114 # correct ring bond data +205: ok 5115 # correct ring bond data +205: ok 5116 # correct ring bond data +205: ok 5117 # correct ring bond data +205: ok 5118 # correct ring bond data +205: ok 5119 # correct ring bond data +205: ok 5120 # correct ring bond data +205: ok 5121 # correct ring bond data +205: ok 5122 # correct ring bond data +205: ok 5123 # SSSR size matches reference +205: ok 5124 # correct SSSR count +205: ok 5125 # ring membership passed +205: ok 5126 # correct SSSR count +205: ok 5127 # ring membership passed +205: ok 5128 # correct SSSR count +205: ok 5129 # ring membership passed +205: ok 5130 # correct SSSR count +205: ok 5131 # ring membership passed +205: ok 5132 # correct SSSR count +205: ok 5133 # ring membership passed +205: ok 5134 # correct SSSR count +205: ok 5135 # ring membership passed +205: ok 5136 # correct SSSR count +205: ok 5137 # ring membership passed +205: ok 5138 # correct SSSR count +205: ok 5139 # ring membership passed +205: ok 5140 # correct SSSR count +205: ok 5141 # ring membership passed +205: ok 5142 # correct SSSR count +205: ok 5143 # ring membership passed +205: ok 5144 # correct SSSR count +205: ok 5145 # ring membership passed +205: ok 5146 # correct SSSR count +205: ok 5147 # ring membership passed +205: ok 5148 # correct SSSR count +205: ok 5149 # ring membership passed +205: ok 5150 # correct SSSR count +205: ok 5151 # ring membership passed +205: ok 5152 # correct SSSR count +205: ok 5153 # ring membership passed +205: ok 5154 # correct SSSR count +205: ok 5155 # ring membership passed +205: ok 5156 # correct SSSR count +205: ok 5157 # ring membership passed +205: ok 5158 # correct SSSR count +205: ok 5159 # ring membership passed +205: ok 5160 # correct ring bond data +205: ok 5161 # correct ring bond data +205: ok 5162 # correct ring bond data +205: ok 5163 # correct ring bond data +205: ok 5164 # correct ring bond data +205: ok 5165 # correct ring bond data +205: ok 5166 # correct ring bond data +205: ok 5167 # correct ring bond data +205: ok 5168 # correct ring bond data +205: ok 5169 # correct ring bond data +205: ok 5170 # correct ring bond data +205: ok 5171 # correct ring bond data +205: ok 5172 # correct ring bond data +205: ok 5173 # correct ring bond data +205: ok 5174 # correct ring bond data +205: ok 5175 # correct ring bond data +205: ok 5176 # correct ring bond data +205: ok 5177 # correct ring bond data +205: ok 5178 # correct ring bond data +205: ok 5179 # correct ring bond data +205: ok 5180 # correct ring bond data +205: ok 5181 # SSSR size matches reference +205: ok 5182 # correct SSSR count +205: ok 5183 # ring membership passed +205: ok 5184 # correct SSSR count +205: ok 5185 # ring membership passed +205: ok 5186 # correct SSSR count +205: ok 5187 # ring membership passed +205: ok 5188 # correct SSSR count +205: ok 5189 # ring membership passed +205: ok 5190 # correct SSSR count +205: ok 5191 # ring membership passed +205: ok 5192 # correct SSSR count +205: ok 5193 # ring membership passed +205: ok 5194 # correct SSSR count +205: ok 5195 # ring membership passed +205: ok 5196 # correct SSSR count +205: ok 5197 # ring membership passed +205: ok 5198 # correct SSSR count +205: ok 5199 # ring membership passed +205: ok 5200 # correct SSSR count +205: ok 5201 # ring membership passed +205: ok 5202 # correct SSSR count +205: ok 5203 # ring membership passed +205: ok 5204 # correct SSSR count +205: ok 5205 # ring membership passed +205: ok 5206 # correct SSSR count +205: ok 5207 # ring membership passed +205: ok 5208 # correct SSSR count +205: ok 5209 # ring membership passed +205: ok 5210 # correct SSSR count +205: ok 5211 # ring membership passed +205: ok 5212 # correct SSSR count +205: ok 5213 # ring membership passed +205: ok 5214 # correct SSSR count +205: ok 5215 # ring membership passed +205: ok 5216 # correct SSSR count +205: ok 5217 # ring membership passed +205: ok 5218 # correct SSSR count +205: ok 5219 # ring membership passed +205: ok 5220 # correct SSSR count +205: ok 5221 # ring membership passed +205: ok 5222 # correct ring bond data +205: ok 5223 # correct ring bond data +205: ok 5224 # correct ring bond data +205: ok 5225 # correct ring bond data +205: ok 5226 # correct ring bond data +205: ok 5227 # correct ring bond data +205: ok 5228 # correct ring bond data +205: ok 5229 # correct ring bond data +205: ok 5230 # correct ring bond data +205: ok 5231 # correct ring bond data +205: ok 5232 # correct ring bond data +205: ok 5233 # correct ring bond data +205: ok 5234 # SSSR size matches reference +205: ok 5235 # correct SSSR count +205: ok 5236 # ring membership passed +205: ok 5237 # correct SSSR count +205: ok 5238 # ring membership passed +205: ok 5239 # correct SSSR count +205: ok 5240 # ring membership passed +205: ok 5241 # correct SSSR count +205: ok 5242 # ring membership passed +205: ok 5243 # correct SSSR count +205: ok 5244 # ring membership passed +205: ok 5245 # correct SSSR count +205: ok 5246 # ring membership passed +205: ok 5247 # correct SSSR count +205: ok 5248 # ring membership passed +205: ok 5249 # correct SSSR count +205: ok 5250 # ring membership passed +205: ok 5251 # correct SSSR count +205: ok 5252 # ring membership passed +205: ok 5253 # correct SSSR count +205: ok 5254 # ring membership passed +205: ok 5255 # correct SSSR count +205: ok 5256 # ring membership passed +205: ok 5257 # correct SSSR count +205: ok 5258 # ring membership passed +205: ok 5259 # correct ring bond data +205: ok 5260 # correct ring bond data +205: ok 5261 # correct ring bond data +205: ok 5262 # correct ring bond data +205: ok 5263 # correct ring bond data +205: ok 5264 # correct ring bond data +205: ok 5265 # correct ring bond data +205: ok 5266 # correct ring bond data +205: ok 5267 # correct ring bond data +205: ok 5268 # correct ring bond data +205: ok 5269 # correct ring bond data +205: ok 5270 # correct ring bond data +205: ok 5271 # SSSR size matches reference +205: ok 5272 # correct SSSR count +205: ok 5273 # ring membership passed +205: ok 5274 # correct SSSR count +205: ok 5275 # ring membership passed +205: ok 5276 # correct SSSR count +205: ok 5277 # ring membership passed +205: ok 5278 # correct SSSR count +205: ok 5279 # ring membership passed +205: ok 5280 # correct SSSR count +205: ok 5281 # ring membership passed +205: ok 5282 # correct SSSR count +205: ok 5283 # ring membership passed +205: ok 5284 # correct SSSR count +205: ok 5285 # ring membership passed +205: ok 5286 # correct SSSR count +205: ok 5287 # ring membership passed +205: ok 5288 # correct SSSR count +205: ok 5289 # ring membership passed +205: ok 5290 # correct SSSR count +205: ok 5291 # ring membership passed +205: ok 5292 # correct SSSR count +205: ok 5293 # ring membership passed +205: ok 5294 # correct SSSR count +205: ok 5295 # ring membership passed +205: ok 5296 # correct ring bond data +205: ok 5297 # correct ring bond data +205: ok 5298 # correct ring bond data +205: ok 5299 # correct ring bond data +205: ok 5300 # correct ring bond data +205: ok 5301 # correct ring bond data +205: ok 5302 # correct ring bond data +205: ok 5303 # correct ring bond data +205: ok 5304 # correct ring bond data +205: ok 5305 # correct ring bond data +205: ok 5306 # correct ring bond data +205: ok 5307 # correct ring bond data +205: ok 5308 # correct ring bond data +205: ok 5309 # correct ring bond data +205: ok 5310 # correct ring bond data +205: ok 5311 # correct ring bond data +205: ok 5312 # correct ring bond data +205: ok 5313 # correct ring bond data +205: ok 5314 # correct ring bond data +205: ok 5315 # correct ring bond data +205: ok 5316 # correct ring bond data +205: ok 5317 # SSSR size matches reference +205: ok 5318 # correct SSSR count +205: ok 5319 # ring membership passed +205: ok 5320 # correct SSSR count +205: ok 5321 # ring membership passed +205: ok 5322 # correct SSSR count +205: ok 5323 # ring membership passed +205: ok 5324 # correct SSSR count +205: ok 5325 # ring membership passed +205: ok 5326 # correct SSSR count +205: ok 5327 # ring membership passed +205: ok 5328 # correct SSSR count +205: ok 5329 # ring membership passed +205: ok 5330 # correct SSSR count +205: ok 5331 # ring membership passed +205: ok 5332 # correct SSSR count +205: ok 5333 # ring membership passed +205: ok 5334 # correct SSSR count +205: ok 5335 # ring membership passed +205: ok 5336 # correct SSSR count +205: ok 5337 # ring membership passed +205: ok 5338 # correct SSSR count +205: ok 5339 # ring membership passed +205: ok 5340 # correct SSSR count +205: ok 5341 # ring membership passed +205: ok 5342 # correct SSSR count +205: ok 5343 # ring membership passed +205: ok 5344 # 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correct ring bond data +205: ok 5372 # correct ring bond data +205: ok 5373 # correct ring bond data +205: ok 5374 # correct ring bond data +205: ok 5375 # correct ring bond data +205: ok 5376 # correct ring bond data +205: ok 5377 # correct ring bond data +205: ok 5378 # correct ring bond data +205: ok 5379 # SSSR size matches reference +205: ok 5380 # correct SSSR count +205: ok 5381 # ring membership passed +205: ok 5382 # correct SSSR count +205: ok 5383 # ring membership passed +205: ok 5384 # correct SSSR count +205: ok 5385 # ring membership passed +205: ok 5386 # correct SSSR count +205: ok 5387 # ring membership passed +205: ok 5388 # correct SSSR count +205: ok 5389 # ring membership passed +205: ok 5390 # correct SSSR count +205: ok 5391 # ring membership passed +205: ok 5392 # correct SSSR count +205: ok 5393 # ring membership passed +205: ok 5394 # correct SSSR count +205: ok 5395 # ring membership passed +205: ok 5396 # correct SSSR count +205: ok 5397 # ring membership passed +205: ok 5398 # 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correct ring bond data +205: ok 5426 # correct ring bond data +205: ok 5427 # correct ring bond data +205: ok 5428 # correct ring bond data +205: ok 5429 # correct ring bond data +205: ok 5430 # correct ring bond data +205: ok 5431 # correct ring bond data +205: ok 5432 # correct ring bond data +205: ok 5433 # correct ring bond data +205: ok 5434 # correct ring bond data +205: ok 5435 # SSSR size matches reference +205: ok 5436 # correct SSSR count +205: ok 5437 # ring membership passed +205: ok 5438 # correct SSSR count +205: ok 5439 # ring membership passed +205: ok 5440 # correct SSSR count +205: ok 5441 # ring membership passed +205: ok 5442 # correct SSSR count +205: ok 5443 # ring membership passed +205: ok 5444 # correct SSSR count +205: ok 5445 # ring membership passed +205: ok 5446 # correct SSSR count +205: ok 5447 # ring membership passed +205: ok 5448 # correct SSSR count +205: ok 5449 # ring membership passed +205: ok 5450 # correct SSSR count +205: ok 5451 # ring membership passed +205: ok 5452 # 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correct ring bond data +205: ok 5480 # correct ring bond data +205: ok 5481 # correct ring bond data +205: ok 5482 # correct ring bond data +205: ok 5483 # correct ring bond data +205: ok 5484 # correct ring bond data +205: ok 5485 # SSSR size matches reference +205: ok 5486 # correct SSSR count +205: ok 5487 # ring membership passed +205: ok 5488 # correct SSSR count +205: ok 5489 # ring membership passed +205: ok 5490 # correct SSSR count +205: ok 5491 # ring membership passed +205: ok 5492 # correct SSSR count +205: ok 5493 # ring membership passed +205: ok 5494 # correct SSSR count +205: ok 5495 # ring membership passed +205: ok 5496 # correct SSSR count +205: ok 5497 # ring membership passed +205: ok 5498 # correct SSSR count +205: ok 5499 # ring membership passed +205: ok 5500 # correct SSSR count +205: ok 5501 # ring membership passed +205: ok 5502 # correct SSSR count +205: ok 5503 # ring membership passed +205: ok 5504 # correct SSSR count +205: ok 5505 # ring membership passed +205: ok 5506 # 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correct ring bond data +205: ok 5534 # correct ring bond data +205: ok 5535 # correct ring bond data +205: ok 5536 # correct ring bond data +205: ok 5537 # correct ring bond data +205: ok 5538 # correct ring bond data +205: ok 5539 # correct ring bond data +205: ok 5540 # correct ring bond data +205: ok 5541 # correct ring bond data +205: ok 5542 # correct ring bond data +205: ok 5543 # correct ring bond data +205: ok 5544 # SSSR size matches reference +205: ok 5545 # correct SSSR count +205: ok 5546 # ring membership passed +205: ok 5547 # correct SSSR count +205: ok 5548 # ring membership passed +205: ok 5549 # correct SSSR count +205: ok 5550 # ring membership passed +205: ok 5551 # correct SSSR count +205: ok 5552 # ring membership passed +205: ok 5553 # correct SSSR count +205: ok 5554 # ring membership passed +205: ok 5555 # correct SSSR count +205: ok 5556 # ring membership passed +205: ok 5557 # correct SSSR count +205: ok 5558 # ring membership passed +205: ok 5559 # correct SSSR count +205: ok 5560 # 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correct ring bond data +205: ok 5588 # correct ring bond data +205: ok 5589 # correct ring bond data +205: ok 5590 # correct ring bond data +205: ok 5591 # correct ring bond data +205: ok 5592 # correct ring bond data +205: ok 5593 # correct ring bond data +205: ok 5594 # correct ring bond data +205: ok 5595 # correct ring bond data +205: ok 5596 # correct ring bond data +205: ok 5597 # correct ring bond data +205: ok 5598 # correct ring bond data +205: ok 5599 # correct ring bond data +205: ok 5600 # correct ring bond data +205: ok 5601 # correct ring bond data +205: ok 5602 # correct ring bond data +205: ok 5603 # correct ring bond data +205: ok 5604 # correct ring bond data +205: ok 5605 # correct ring bond data +205: ok 5606 # SSSR size matches reference +205: ok 5607 # correct SSSR count +205: ok 5608 # ring membership passed +205: ok 5609 # correct SSSR count +205: ok 5610 # ring membership passed +205: ok 5611 # correct SSSR count +205: ok 5612 # ring membership passed +205: ok 5613 # 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SSSR size matches reference +205: ok 5669 # correct SSSR count +205: ok 5670 # ring membership passed +205: ok 5671 # correct SSSR count +205: ok 5672 # ring membership passed +205: ok 5673 # correct SSSR count +205: ok 5674 # ring membership passed +205: ok 5675 # correct SSSR count +205: ok 5676 # ring membership passed +205: ok 5677 # correct SSSR count +205: ok 5678 # ring membership passed +205: ok 5679 # correct SSSR count +205: ok 5680 # ring membership passed +205: ok 5681 # correct SSSR count +205: ok 5682 # ring membership passed +205: ok 5683 # correct SSSR count +205: ok 5684 # ring membership passed +205: ok 5685 # correct SSSR count +205: ok 5686 # ring membership passed +205: ok 5687 # correct SSSR count +205: ok 5688 # ring membership passed +205: ok 5689 # correct SSSR count +205: ok 5690 # ring membership passed +205: ok 5691 # correct SSSR count +205: ok 5692 # ring membership passed +205: ok 5693 # correct SSSR count +205: ok 5694 # ring membership passed +205: ok 5695 # correct SSSR count +205: ok 5696 # ring membership passed +205: ok 5697 # correct SSSR count +205: ok 5698 # ring membership passed +205: ok 5699 # correct SSSR count +205: ok 5700 # ring membership passed +205: ok 5701 # correct SSSR count +205: ok 5702 # ring membership passed +205: ok 5703 # correct SSSR count +205: ok 5704 # ring membership passed +205: ok 5705 # correct SSSR count +205: ok 5706 # ring membership passed +205: ok 5707 # correct ring bond data +205: ok 5708 # correct ring bond data +205: ok 5709 # correct ring bond data +205: ok 5710 # correct ring bond data +205: ok 5711 # correct ring bond data +205: ok 5712 # correct ring bond data +205: ok 5713 # correct ring bond data +205: ok 5714 # correct ring bond data +205: ok 5715 # correct ring bond data +205: ok 5716 # correct ring bond data +205: ok 5717 # correct ring bond data +205: ok 5718 # correct ring bond data +205: ok 5719 # correct ring bond data +205: ok 5720 # correct ring bond data +205: ok 5721 # correct ring bond data +205: ok 5722 # correct ring bond data +205: ok 5723 # correct ring bond data +205: ok 5724 # correct ring bond data +205: ok 5725 # correct ring bond data +205: ok 5726 # correct ring bond data +205: ok 5727 # correct ring bond data +205: ok 5728 # correct ring bond data +205: ok 5729 # SSSR size matches reference +205: ok 5730 # correct SSSR count +205: ok 5731 # ring membership passed +205: ok 5732 # correct SSSR count +205: ok 5733 # ring membership passed +205: ok 5734 # correct SSSR count +205: ok 5735 # ring membership passed +205: ok 5736 # correct SSSR count +205: ok 5737 # ring membership passed +205: ok 5738 # correct SSSR count +205: ok 5739 # ring membership passed +205: ok 5740 # correct SSSR count +205: ok 5741 # ring membership passed +205: ok 5742 # correct SSSR count +205: ok 5743 # ring membership passed +205: ok 5744 # correct SSSR count +205: ok 5745 # ring membership passed +205: ok 5746 # correct SSSR count +205: ok 5747 # ring membership passed +205: ok 5748 # correct SSSR count +205: ok 5749 # ring membership passed +205: ok 5750 # correct SSSR count +205: ok 5751 # ring membership passed +205: ok 5752 # correct SSSR count +205: ok 5753 # ring membership passed +205: ok 5754 # correct SSSR count +205: ok 5755 # ring membership passed +205: ok 5756 # correct SSSR count +205: ok 5757 # ring membership passed +205: ok 5758 # correct SSSR count +205: ok 5759 # ring membership passed +205: ok 5760 # correct SSSR count +205: ok 5761 # ring membership passed +205: ok 5762 # correct SSSR count +205: ok 5763 # ring membership passed +205: ok 5764 # correct SSSR count +205: ok 5765 # ring membership passed +205: ok 5766 # correct SSSR count +205: ok 5767 # ring membership passed +205: ok 5768 # correct SSSR count +205: ok 5769 # ring membership passed +205: ok 5770 # correct SSSR count +205: ok 5771 # ring membership passed +205: ok 5772 # correct SSSR count +205: ok 5773 # ring membership passed +205: ok 5774 # correct ring bond data +205: ok 5775 # correct ring bond data +205: ok 5776 # correct ring bond data +205: ok 5777 # correct ring bond data +205: ok 5778 # correct ring bond data +205: ok 5779 # correct ring bond data +205: ok 5780 # correct ring bond data +205: ok 5781 # correct ring bond data +205: ok 5782 # correct ring bond data +205: ok 5783 # correct ring bond data +205: ok 5784 # correct ring bond data +205: ok 5785 # correct ring bond data +205: ok 5786 # correct ring bond data +205: ok 5787 # correct ring bond data +205: ok 5788 # SSSR size matches reference +205: ok 5789 # correct SSSR count +205: ok 5790 # ring membership passed +205: ok 5791 # correct SSSR count +205: ok 5792 # ring membership passed +205: ok 5793 # correct SSSR count +205: ok 5794 # ring membership passed +205: ok 5795 # correct SSSR count +205: ok 5796 # ring membership passed +205: ok 5797 # correct SSSR count +205: ok 5798 # ring membership passed +205: ok 5799 # correct SSSR count +205: ok 5800 # ring membership passed +205: ok 5801 # correct SSSR count +205: ok 5802 # ring membership passed +205: ok 5803 # correct SSSR count +205: ok 5804 # ring membership passed +205: ok 5805 # correct SSSR count +205: ok 5806 # ring membership passed +205: ok 5807 # correct SSSR count +205: ok 5808 # ring membership passed +205: ok 5809 # correct SSSR count +205: ok 5810 # ring membership passed +205: ok 5811 # correct SSSR count +205: ok 5812 # ring membership passed +205: ok 5813 # correct SSSR count +205: ok 5814 # ring membership passed +205: ok 5815 # correct SSSR count +205: ok 5816 # ring membership passed +205: ok 5817 # correct ring bond data +205: ok 5818 # correct ring bond data +205: ok 5819 # correct ring bond data +205: ok 5820 # correct ring bond data +205: ok 5821 # correct ring bond data +205: ok 5822 # correct ring bond data +205: ok 5823 # correct ring bond data +205: ok 5824 # correct ring bond data +205: ok 5825 # correct ring bond data +205: ok 5826 # correct ring bond data +205: ok 5827 # correct ring bond data +205: ok 5828 # correct ring bond data +205: ok 5829 # correct ring bond data +205: ok 5830 # correct ring bond data +205: ok 5831 # correct ring bond data +205: ok 5832 # correct ring bond data +205: ok 5833 # correct ring bond data +205: ok 5834 # correct ring bond data +205: ok 5835 # correct ring bond data +205: ok 5836 # correct ring bond data +205: ok 5837 # correct ring bond data +205: ok 5838 # correct ring bond data +205: ok 5839 # correct ring bond data +205: ok 5840 # correct ring bond data +205: ok 5841 # SSSR size matches reference +205: ok 5842 # correct SSSR count +205: ok 5843 # ring membership passed +205: ok 5844 # correct SSSR count +205: ok 5845 # ring membership passed +205: ok 5846 # correct SSSR count +205: ok 5847 # ring membership passed +205: ok 5848 # correct SSSR count +205: ok 5849 # ring membership passed +205: ok 5850 # correct SSSR count +205: ok 5851 # ring membership passed +205: ok 5852 # correct SSSR count +205: ok 5853 # ring membership passed +205: ok 5854 # correct SSSR count +205: ok 5855 # ring membership passed +205: ok 5856 # correct SSSR count +205: ok 5857 # ring membership passed +205: ok 5858 # correct SSSR count +205: ok 5859 # ring membership passed +205: ok 5860 # correct SSSR count +205: ok 5861 # ring membership passed +205: ok 5862 # correct SSSR count +205: ok 5863 # ring membership passed +205: ok 5864 # correct SSSR count +205: ok 5865 # ring membership passed +205: ok 5866 # correct SSSR count +205: ok 5867 # ring membership passed +205: ok 5868 # correct SSSR count +205: ok 5869 # ring membership passed +205: ok 5870 # correct SSSR count +205: ok 5871 # ring membership passed +205: ok 5872 # correct SSSR count +205: ok 5873 # ring membership passed +205: ok 5874 # correct SSSR count +205: ok 5875 # ring membership passed +205: ok 5876 # correct SSSR count +205: ok 5877 # ring membership passed +205: ok 5878 # correct SSSR count +205: ok 5879 # ring membership passed +205: ok 5880 # correct SSSR count +205: ok 5881 # ring membership passed +205: ok 5882 # correct SSSR count +205: ok 5883 # ring membership passed +205: ok 5884 # correct SSSR count +205: ok 5885 # ring membership passed +205: ok 5886 # correct SSSR count +205: ok 5887 # ring membership passed +205: ok 5888 # correct ring bond data +205: ok 5889 # correct ring bond data +205: ok 5890 # correct ring bond data +205: ok 5891 # correct ring bond data +205: ok 5892 # correct ring bond data +205: ok 5893 # correct ring bond data +205: ok 5894 # correct ring bond data +205: ok 5895 # correct ring bond data +205: ok 5896 # correct ring bond data +205: ok 5897 # correct ring bond data +205: ok 5898 # correct ring bond data +205: ok 5899 # correct ring bond data +205: ok 5900 # correct ring bond data +205: ok 5901 # correct ring bond data +205: ok 5902 # correct ring bond data +205: ok 5903 # correct ring bond data +205: ok 5904 # correct ring bond data +205: ok 5905 # correct ring bond data +205: ok 5906 # correct ring bond data +205: ok 5907 # SSSR size matches reference +205: ok 5908 # correct SSSR count +205: ok 5909 # ring membership passed +205: ok 5910 # correct SSSR count +205: ok 5911 # ring membership passed +205: ok 5912 # correct SSSR count +205: ok 5913 # ring membership passed +205: ok 5914 # correct SSSR count +205: ok 5915 # ring membership passed +205: ok 5916 # correct SSSR count +205: ok 5917 # ring membership passed +205: ok 5918 # correct SSSR count +205: ok 5919 # ring membership passed +205: ok 5920 # correct SSSR count +205: ok 5921 # ring membership passed +205: ok 5922 # correct SSSR count +205: ok 5923 # ring membership passed +205: ok 5924 # correct SSSR count +205: ok 5925 # ring membership passed +205: ok 5926 # correct SSSR count +205: ok 5927 # ring membership passed +205: ok 5928 # correct SSSR count +205: ok 5929 # ring membership passed +205: ok 5930 # correct SSSR count +205: ok 5931 # ring membership passed +205: ok 5932 # correct SSSR count +205: ok 5933 # ring membership passed +205: ok 5934 # correct SSSR count +205: ok 5935 # ring membership passed +205: ok 5936 # correct SSSR count +205: ok 5937 # ring membership passed +205: ok 5938 # correct SSSR count +205: ok 5939 # ring membership passed +205: ok 5940 # correct SSSR count +205: ok 5941 # ring membership passed +205: ok 5942 # correct SSSR count +205: ok 5943 # ring membership passed +205: ok 5944 # correct ring bond data +205: ok 5945 # correct ring bond data +205: ok 5946 # correct ring bond data +205: ok 5947 # correct ring bond data +205: ok 5948 # correct ring bond data +205: ok 5949 # correct ring bond data +205: ok 5950 # correct ring bond data +205: ok 5951 # correct ring bond data +205: ok 5952 # correct ring bond data +205: ok 5953 # correct ring bond data +205: ok 5954 # correct ring bond data +205: ok 5955 # correct ring bond data +205: ok 5956 # correct ring bond data +205: ok 5957 # correct ring bond data +205: ok 5958 # correct ring bond data +205: ok 5959 # correct ring bond data +205: ok 5960 # correct ring bond data +205: ok 5961 # correct ring bond data +205: ok 5962 # correct ring bond data +205: ok 5963 # correct ring bond data +205: ok 5964 # SSSR size matches reference +205: ok 5965 # correct SSSR count +205: ok 5966 # ring membership passed +205: ok 5967 # correct SSSR count +205: ok 5968 # ring membership passed +205: ok 5969 # correct SSSR count +205: ok 5970 # ring membership passed +205: ok 5971 # correct SSSR count +205: ok 5972 # ring membership passed +205: ok 5973 # correct SSSR count +205: ok 5974 # ring membership passed +205: ok 5975 # correct SSSR count +205: ok 5976 # ring membership passed +205: ok 5977 # correct SSSR count +205: ok 5978 # ring membership passed +205: ok 5979 # correct SSSR count +205: ok 5980 # ring membership passed +205: ok 5981 # correct SSSR count +205: ok 5982 # ring membership passed +205: ok 5983 # correct SSSR count +205: ok 5984 # ring membership passed +205: ok 5985 # correct SSSR count +205: ok 5986 # ring membership passed +205: ok 5987 # correct SSSR count +205: ok 5988 # ring membership passed +205: ok 5989 # correct SSSR count +205: ok 5990 # ring membership passed +205: ok 5991 # correct SSSR count +205: ok 5992 # ring membership passed +205: ok 5993 # correct SSSR count +205: ok 5994 # ring membership passed +205: ok 5995 # correct SSSR count +205: ok 5996 # ring membership passed +205: ok 5997 # correct SSSR count +205: ok 5998 # ring membership passed +205: ok 5999 # correct SSSR count +205: ok 6000 # ring membership passed +205: ok 6001 # correct ring bond data +205: ok 6002 # correct ring bond data +205: ok 6003 # correct ring bond data +205: ok 6004 # correct ring bond data +205: ok 6005 # correct ring bond data +205: ok 6006 # correct ring bond data +205: ok 6007 # correct ring bond data +205: ok 6008 # correct ring bond data +205: ok 6009 # correct ring bond data +205: ok 6010 # correct ring bond data +205: ok 6011 # correct ring bond data +205: ok 6012 # correct ring bond data +205: ok 6013 # correct ring bond data +205: ok 6014 # correct ring bond data +205: ok 6015 # correct ring bond data +205: ok 6016 # correct ring bond data +205: ok 6017 # correct ring bond data +205: ok 6018 # correct ring bond data +205: ok 6019 # correct ring bond data +205: ok 6020 # correct ring bond data +205: ok 6021 # correct ring bond data +205: ok 6022 # SSSR size matches reference +205: ok 6023 # correct SSSR count +205: ok 6024 # ring membership passed +205: ok 6025 # correct SSSR count +205: ok 6026 # ring membership passed +205: ok 6027 # correct SSSR count +205: ok 6028 # ring membership passed +205: ok 6029 # correct SSSR count +205: ok 6030 # ring membership passed +205: ok 6031 # correct SSSR count +205: ok 6032 # ring membership passed +205: ok 6033 # correct SSSR count +205: ok 6034 # ring membership passed +205: ok 6035 # correct SSSR count +205: ok 6036 # ring membership passed +205: ok 6037 # correct SSSR count +205: ok 6038 # ring membership passed +205: ok 6039 # correct SSSR count +205: ok 6040 # ring membership passed +205: ok 6041 # correct SSSR count +205: ok 6042 # ring membership passed +205: ok 6043 # correct SSSR count +205: ok 6044 # ring membership passed +205: ok 6045 # correct SSSR count +205: ok 6046 # ring membership passed +205: ok 6047 # correct SSSR count +205: ok 6048 # ring membership passed +205: ok 6049 # correct SSSR count +205: ok 6050 # ring membership passed +205: ok 6051 # correct SSSR count +205: ok 6052 # ring membership passed +205: ok 6053 # correct SSSR count +205: ok 6054 # ring membership passed +205: ok 6055 # correct SSSR count +205: ok 6056 # ring membership passed +205: ok 6057 # correct SSSR count +205: ok 6058 # ring membership passed +205: ok 6059 # correct SSSR count +205: ok 6060 # ring membership passed +205: ok 6061 # correct ring bond data +205: ok 6062 # correct ring bond data +205: ok 6063 # correct ring bond data +205: ok 6064 # correct ring bond data +205: ok 6065 # correct ring bond data +205: ok 6066 # correct ring bond data +205: ok 6067 # correct ring bond data +205: ok 6068 # correct ring bond data +205: ok 6069 # correct ring bond data +205: ok 6070 # correct ring bond data +205: ok 6071 # correct ring bond data +205: ok 6072 # correct ring bond data +205: ok 6073 # correct ring bond data +205: ok 6074 # correct ring bond data +205: ok 6075 # SSSR size matches reference +205: ok 6076 # correct SSSR count +205: ok 6077 # ring membership passed +205: ok 6078 # correct SSSR count +205: ok 6079 # ring membership passed +205: ok 6080 # correct SSSR count +205: ok 6081 # ring membership passed +205: ok 6082 # correct SSSR count +205: ok 6083 # ring membership passed +205: ok 6084 # correct SSSR count +205: ok 6085 # ring membership passed +205: ok 6086 # correct SSSR count +205: ok 6087 # ring membership passed +205: ok 6088 # correct SSSR count +205: ok 6089 # ring membership passed +205: ok 6090 # correct SSSR count +205: ok 6091 # ring membership passed +205: ok 6092 # correct SSSR count +205: ok 6093 # ring membership passed +205: ok 6094 # correct SSSR count +205: ok 6095 # ring membership passed +205: ok 6096 # correct SSSR count +205: ok 6097 # ring membership passed +205: ok 6098 # correct SSSR count +205: ok 6099 # 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correct ring bond data +205: ok 6154 # correct ring bond data +205: ok 6155 # correct ring bond data +205: ok 6156 # correct ring bond data +205: ok 6157 # correct ring bond data +205: ok 6158 # correct ring bond data +205: ok 6159 # correct ring bond data +205: ok 6160 # correct ring bond data +205: ok 6161 # SSSR size matches reference +205: ok 6162 # correct SSSR count +205: ok 6163 # ring membership passed +205: ok 6164 # correct SSSR count +205: ok 6165 # ring membership passed +205: ok 6166 # correct SSSR count +205: ok 6167 # ring membership passed +205: ok 6168 # correct SSSR count +205: ok 6169 # ring membership passed +205: ok 6170 # correct SSSR count +205: ok 6171 # ring membership passed +205: ok 6172 # correct SSSR count +205: ok 6173 # ring membership passed +205: ok 6174 # correct SSSR count +205: ok 6175 # ring membership passed +205: ok 6176 # correct SSSR count +205: ok 6177 # ring membership passed +205: ok 6178 # correct SSSR count +205: ok 6179 # ring membership passed +205: ok 6180 # 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correct ring bond data +205: ok 6235 # correct ring bond data +205: ok 6236 # correct ring bond data +205: ok 6237 # correct ring bond data +205: ok 6238 # correct ring bond data +205: ok 6239 # correct ring bond data +205: ok 6240 # correct ring bond data +205: ok 6241 # correct ring bond data +205: ok 6242 # correct ring bond data +205: ok 6243 # correct ring bond data +205: ok 6244 # correct ring bond data +205: ok 6245 # SSSR size matches reference +205: ok 6246 # correct SSSR count +205: ok 6247 # ring membership passed +205: ok 6248 # correct SSSR count +205: ok 6249 # ring membership passed +205: ok 6250 # correct SSSR count +205: ok 6251 # ring membership passed +205: ok 6252 # correct SSSR count +205: ok 6253 # ring membership passed +205: ok 6254 # correct SSSR count +205: ok 6255 # ring membership passed +205: ok 6256 # correct SSSR count +205: ok 6257 # ring membership passed +205: ok 6258 # correct SSSR count +205: ok 6259 # ring membership passed +205: ok 6260 # correct SSSR count +205: ok 6261 # 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correct ring bond data +205: ok 6289 # correct ring bond data +205: ok 6290 # correct ring bond data +205: ok 6291 # correct ring bond data +205: ok 6292 # correct ring bond data +205: ok 6293 # correct ring bond data +205: ok 6294 # correct ring bond data +205: ok 6295 # correct ring bond data +205: ok 6296 # correct ring bond data +205: ok 6297 # correct ring bond data +205: ok 6298 # correct ring bond data +205: ok 6299 # correct ring bond data +205: ok 6300 # correct ring bond data +205: ok 6301 # correct ring bond data +205: ok 6302 # correct ring bond data +205: ok 6303 # correct ring bond data +205: ok 6304 # SSSR size matches reference +205: ok 6305 # correct SSSR count +205: ok 6306 # ring membership passed +205: ok 6307 # correct SSSR count +205: ok 6308 # ring membership passed +205: ok 6309 # correct SSSR count +205: ok 6310 # ring membership passed +205: ok 6311 # correct SSSR count +205: ok 6312 # ring membership passed +205: ok 6313 # correct SSSR count +205: ok 6314 # ring membership passed +205: ok 6315 # correct SSSR count +205: ok 6316 # ring membership passed +205: ok 6317 # correct SSSR count +205: ok 6318 # ring membership passed +205: ok 6319 # correct SSSR count +205: ok 6320 # ring membership passed +205: ok 6321 # correct SSSR count +205: ok 6322 # ring membership passed +205: ok 6323 # correct SSSR count +205: ok 6324 # ring membership passed +205: ok 6325 # correct SSSR count +205: ok 6326 # ring membership passed +205: ok 6327 # correct SSSR count +205: ok 6328 # ring membership passed +205: ok 6329 # correct SSSR count +205: ok 6330 # ring membership passed +205: ok 6331 # correct SSSR count +205: ok 6332 # ring membership passed +205: ok 6333 # correct SSSR count +205: ok 6334 # ring membership passed +205: ok 6335 # correct SSSR count +205: ok 6336 # ring membership passed +205: ok 6337 # correct SSSR count +205: ok 6338 # ring membership passed +205: ok 6339 # correct SSSR count +205: ok 6340 # ring membership passed +205: ok 6341 # correct SSSR count +205: ok 6342 # ring membership passed +205: ok 6343 # correct SSSR count +205: ok 6344 # ring membership passed +205: ok 6345 # correct SSSR count +205: ok 6346 # ring membership passed +205: ok 6347 # correct SSSR count +205: ok 6348 # ring membership passed +205: ok 6349 # correct SSSR count +205: ok 6350 # ring membership passed +205: ok 6351 # correct ring bond data +205: ok 6352 # correct ring bond data +205: ok 6353 # correct ring bond data +205: ok 6354 # correct ring bond data +205: ok 6355 # correct ring bond data +205: ok 6356 # correct ring bond data +205: ok 6357 # correct ring bond data +205: ok 6358 # correct ring bond data +205: ok 6359 # correct ring bond data +205: ok 6360 # correct ring bond data +205: ok 6361 # correct ring bond data +205: ok 6362 # correct ring bond data +205: ok 6363 # correct ring bond data +205: ok 6364 # correct ring bond data +205: ok 6365 # correct ring bond data +205: ok 6366 # correct ring bond data +205: ok 6367 # correct ring bond data +205: ok 6368 # correct ring bond data +205: ok 6369 # correct ring bond data +205: ok 6370 # correct ring bond data +205: ok 6371 # correct ring bond data +205: ok 6372 # SSSR size matches reference +205: ok 6373 # correct SSSR count +205: ok 6374 # ring membership passed +205: ok 6375 # correct SSSR count +205: ok 6376 # ring membership passed +205: ok 6377 # correct SSSR count +205: ok 6378 # ring membership passed +205: ok 6379 # correct SSSR count +205: ok 6380 # ring membership passed +205: ok 6381 # correct SSSR count +205: ok 6382 # ring membership passed +205: ok 6383 # correct SSSR count +205: ok 6384 # ring membership passed +205: ok 6385 # correct SSSR count +205: ok 6386 # ring membership passed +205: ok 6387 # correct SSSR count +205: ok 6388 # ring membership passed +205: ok 6389 # correct SSSR count +205: ok 6390 # ring membership passed +205: ok 6391 # correct SSSR count +205: ok 6392 # ring membership passed +205: ok 6393 # correct SSSR count +205: ok 6394 # ring membership passed +205: ok 6395 # correct SSSR count +205: ok 6396 # ring membership passed +205: ok 6397 # correct SSSR count +205: ok 6398 # ring membership passed +205: ok 6399 # correct SSSR count +205: ok 6400 # ring membership passed +205: ok 6401 # correct SSSR count +205: ok 6402 # ring membership passed +205: ok 6403 # correct SSSR count +205: ok 6404 # ring membership passed +205: ok 6405 # correct SSSR count +205: ok 6406 # ring membership passed +205: ok 6407 # correct SSSR count +205: ok 6408 # ring membership passed +205: ok 6409 # correct SSSR count +205: ok 6410 # ring membership passed +205: ok 6411 # correct SSSR count +205: ok 6412 # ring membership passed +205: ok 6413 # correct ring bond data +205: ok 6414 # correct ring bond data +205: ok 6415 # correct ring bond data +205: ok 6416 # correct ring bond data +205: ok 6417 # correct ring bond data +205: ok 6418 # correct ring bond data +205: ok 6419 # correct ring bond data +205: ok 6420 # correct ring bond data +205: ok 6421 # correct ring bond data +205: ok 6422 # correct ring bond data +205: ok 6423 # correct ring bond data +205: ok 6424 # correct ring bond data +205: ok 6425 # correct ring bond data +205: ok 6426 # correct ring bond data +205: ok 6427 # correct ring bond data +205: ok 6428 # correct ring bond data +205: ok 6429 # correct ring bond data +205: ok 6430 # correct ring bond data +205: ok 6431 # correct ring bond data +205: ok 6432 # correct ring bond data +205: ok 6433 # correct ring bond data +205: ok 6434 # correct ring bond data +205: ok 6435 # correct ring bond data +205: ok 6436 # correct ring bond data +205: ok 6437 # correct ring bond data +205: ok 6438 # correct ring bond data +205: ok 6439 # correct ring bond data +205: ok 6440 # SSSR size matches reference +205: ok 6441 # correct SSSR count +205: ok 6442 # ring membership passed +205: ok 6443 # correct SSSR count +205: ok 6444 # ring membership passed +205: ok 6445 # correct SSSR count +205: ok 6446 # ring membership passed +205: ok 6447 # correct SSSR count +205: ok 6448 # ring membership passed +205: ok 6449 # correct SSSR count +205: ok 6450 # ring membership passed +205: ok 6451 # correct SSSR count +205: ok 6452 # ring membership passed +205: ok 6453 # correct SSSR count +205: ok 6454 # ring membership passed +205: ok 6455 # correct SSSR count +205: ok 6456 # ring membership passed +205: ok 6457 # correct SSSR count +205: ok 6458 # ring membership passed +205: ok 6459 # correct SSSR count +205: ok 6460 # ring membership passed +205: ok 6461 # correct SSSR count +205: ok 6462 # ring membership passed +205: ok 6463 # correct SSSR count +205: ok 6464 # ring membership passed +205: ok 6465 # correct SSSR count +205: ok 6466 # ring membership passed +205: ok 6467 # correct SSSR count +205: ok 6468 # ring membership passed +205: ok 6469 # correct SSSR count +205: ok 6470 # ring membership passed +205: ok 6471 # correct SSSR count +205: ok 6472 # ring membership passed +205: ok 6473 # correct SSSR count +205: ok 6474 # ring membership passed +205: ok 6475 # correct SSSR count +205: ok 6476 # ring membership passed +205: ok 6477 # correct SSSR count +205: ok 6478 # ring membership passed +205: ok 6479 # correct SSSR count +205: ok 6480 # ring membership passed +205: ok 6481 # correct SSSR count +205: ok 6482 # ring membership passed +205: ok 6483 # correct SSSR count +205: ok 6484 # ring membership passed +205: ok 6485 # correct SSSR count +205: ok 6486 # ring membership passed +205: ok 6487 # correct SSSR count +205: ok 6488 # ring membership passed +205: ok 6489 # correct SSSR count +205: ok 6490 # ring membership passed +205: ok 6491 # correct ring bond data +205: ok 6492 # correct ring bond data +205: ok 6493 # correct ring bond data +205: ok 6494 # correct ring bond data +205: ok 6495 # correct ring bond data +205: ok 6496 # correct ring bond data +205: ok 6497 # correct ring bond data +205: ok 6498 # correct ring bond data +205: ok 6499 # correct ring bond data +205: ok 6500 # correct ring bond data +205: ok 6501 # correct ring bond data +205: ok 6502 # correct ring bond data +205: ok 6503 # correct ring bond data +205: ok 6504 # correct ring bond data +205: ok 6505 # correct ring bond data +205: ok 6506 # SSSR size matches reference +205: ok 6507 # correct SSSR count +205: ok 6508 # ring membership passed +205: ok 6509 # correct SSSR count +205: ok 6510 # ring membership passed +205: ok 6511 # correct SSSR count +205: ok 6512 # ring membership passed +205: ok 6513 # correct SSSR count +205: ok 6514 # ring membership passed +205: ok 6515 # correct SSSR count +205: ok 6516 # ring membership passed +205: ok 6517 # correct SSSR count +205: ok 6518 # ring membership passed +205: ok 6519 # correct SSSR count +205: ok 6520 # ring membership passed +205: ok 6521 # correct SSSR count +205: ok 6522 # ring membership passed +205: ok 6523 # correct SSSR count +205: ok 6524 # ring membership passed +205: ok 6525 # correct SSSR count +205: ok 6526 # ring membership passed +205: ok 6527 # correct SSSR count +205: ok 6528 # ring membership passed +205: ok 6529 # correct SSSR count +205: ok 6530 # ring membership passed +205: ok 6531 # correct SSSR count +205: ok 6532 # ring membership passed +205: ok 6533 # correct SSSR count +205: ok 6534 # ring membership passed +205: ok 6535 # correct SSSR count +205: ok 6536 # ring membership passed +205: ok 6537 # correct ring bond data +205: ok 6538 # correct ring bond data +205: ok 6539 # correct ring bond data +205: ok 6540 # correct ring bond data +205: ok 6541 # correct ring bond data +205: ok 6542 # correct ring bond data +205: ok 6543 # correct ring bond data +205: ok 6544 # correct ring bond data +205: ok 6545 # correct ring bond data +205: ok 6546 # correct ring bond data +205: ok 6547 # correct ring bond data +205: ok 6548 # correct ring bond data +205: ok 6549 # correct ring bond data +205: ok 6550 # correct ring bond data +205: ok 6551 # correct ring bond data +205: ok 6552 # correct ring bond data +205: ok 6553 # correct ring bond data +205: ok 6554 # correct ring bond data +205: ok 6555 # correct ring bond data +205: ok 6556 # correct ring bond data +205: ok 6557 # SSSR size matches reference +205: ok 6558 # correct SSSR count +205: ok 6559 # ring membership passed +205: ok 6560 # correct SSSR count +205: ok 6561 # ring membership passed +205: ok 6562 # correct SSSR count +205: ok 6563 # ring membership passed +205: ok 6564 # correct SSSR count +205: ok 6565 # ring membership passed +205: ok 6566 # correct SSSR count +205: ok 6567 # ring membership passed +205: ok 6568 # correct SSSR count +205: ok 6569 # ring membership passed +205: ok 6570 # correct SSSR count +205: ok 6571 # ring membership passed +205: ok 6572 # correct SSSR count +205: ok 6573 # ring membership passed +205: ok 6574 # correct SSSR count +205: ok 6575 # ring membership passed +205: ok 6576 # correct SSSR count +205: ok 6577 # ring membership passed +205: ok 6578 # correct SSSR count +205: ok 6579 # ring membership passed +205: ok 6580 # correct SSSR count +205: ok 6581 # ring membership passed +205: ok 6582 # correct SSSR count +205: ok 6583 # ring membership passed +205: ok 6584 # correct SSSR count +205: ok 6585 # ring membership passed +205: ok 6586 # correct SSSR count +205: ok 6587 # ring membership passed +205: ok 6588 # correct SSSR count +205: ok 6589 # ring membership passed +205: ok 6590 # correct SSSR count +205: ok 6591 # ring membership passed +205: ok 6592 # correct SSSR count +205: ok 6593 # ring membership passed +205: ok 6594 # correct SSSR count +205: ok 6595 # ring membership passed +205: ok 6596 # correct ring bond data +205: ok 6597 # correct ring bond data +205: ok 6598 # correct ring bond data +205: ok 6599 # correct ring bond data +205: ok 6600 # correct ring bond data +205: ok 6601 # correct ring bond data +205: ok 6602 # correct ring bond data +205: ok 6603 # correct ring bond data +205: ok 6604 # correct ring bond data +205: ok 6605 # correct ring bond data +205: ok 6606 # correct ring bond data +205: ok 6607 # correct ring bond data +205: ok 6608 # correct ring bond data +205: ok 6609 # correct ring bond data +205: ok 6610 # SSSR size matches reference +205: ok 6611 # correct SSSR count +205: ok 6612 # ring membership passed +205: ok 6613 # correct SSSR count +205: ok 6614 # ring membership passed +205: ok 6615 # correct SSSR count +205: ok 6616 # ring membership passed +205: ok 6617 # correct SSSR count +205: ok 6618 # ring membership passed +205: ok 6619 # correct SSSR count +205: ok 6620 # ring membership passed +205: ok 6621 # correct SSSR count +205: ok 6622 # ring membership passed +205: ok 6623 # correct SSSR count +205: ok 6624 # ring membership passed +205: ok 6625 # correct SSSR count +205: ok 6626 # ring membership passed +205: ok 6627 # correct SSSR count +205: ok 6628 # ring membership passed +205: ok 6629 # correct SSSR count +205: ok 6630 # ring membership passed +205: ok 6631 # correct SSSR count +205: ok 6632 # ring membership passed +205: ok 6633 # correct SSSR count +205: ok 6634 # ring membership passed +205: ok 6635 # correct SSSR count +205: ok 6636 # ring membership passed +205: ok 6637 # correct SSSR count +205: ok 6638 # ring membership passed +205: ok 6639 # correct ring bond data +205: ok 6640 # correct ring bond data +205: ok 6641 # correct ring bond data +205: ok 6642 # correct ring bond data +205: ok 6643 # correct ring bond data +205: ok 6644 # correct ring bond data +205: ok 6645 # correct ring bond data +205: ok 6646 # correct ring bond data +205: ok 6647 # correct ring bond data +205: ok 6648 # correct ring bond data +205: ok 6649 # correct ring bond data +205: ok 6650 # correct ring bond data +205: ok 6651 # correct ring bond data +205: ok 6652 # correct ring bond data +205: ok 6653 # SSSR size matches reference +205: ok 6654 # correct SSSR count +205: ok 6655 # ring membership passed +205: ok 6656 # correct SSSR count +205: ok 6657 # ring membership passed +205: ok 6658 # correct SSSR count +205: ok 6659 # ring membership passed +205: ok 6660 # correct SSSR count +205: ok 6661 # ring membership passed +205: ok 6662 # correct SSSR count +205: ok 6663 # ring membership passed +205: ok 6664 # correct SSSR count +205: ok 6665 # ring membership passed +205: ok 6666 # correct SSSR count +205: ok 6667 # ring membership passed +205: ok 6668 # correct SSSR count +205: ok 6669 # ring membership passed +205: ok 6670 # correct SSSR count +205: ok 6671 # ring membership passed +205: ok 6672 # correct SSSR count +205: ok 6673 # ring membership passed +205: ok 6674 # correct SSSR count +205: ok 6675 # ring membership passed +205: ok 6676 # correct SSSR count +205: ok 6677 # ring membership passed +205: ok 6678 # correct SSSR count +205: ok 6679 # ring membership passed +205: ok 6680 # correct SSSR count +205: ok 6681 # ring membership passed +205: ok 6682 # correct ring bond data +205: ok 6683 # correct ring bond data +205: ok 6684 # correct ring bond data +205: ok 6685 # correct ring bond data +205: ok 6686 # correct ring bond data +205: ok 6687 # correct ring bond data +205: ok 6688 # correct ring bond data +205: ok 6689 # correct ring bond data +205: ok 6690 # correct ring bond data +205: ok 6691 # correct ring bond data +205: ok 6692 # correct ring bond data +205: ok 6693 # correct ring bond data +205: ok 6694 # correct ring bond data +205: ok 6695 # correct ring bond data +205: ok 6696 # correct ring bond data +205: ok 6697 # correct ring bond data +205: ok 6698 # correct ring bond data +205: ok 6699 # SSSR size matches reference +205: ok 6700 # correct SSSR count +205: ok 6701 # ring membership passed +205: ok 6702 # correct SSSR count +205: ok 6703 # ring membership passed +205: ok 6704 # correct SSSR count +205: ok 6705 # ring membership passed +205: ok 6706 # correct SSSR count +205: ok 6707 # ring membership passed +205: ok 6708 # correct SSSR count +205: ok 6709 # ring membership passed +205: ok 6710 # correct SSSR count +205: ok 6711 # ring membership passed +205: ok 6712 # correct SSSR count +205: ok 6713 # ring membership passed +205: ok 6714 # correct SSSR count +205: ok 6715 # ring membership passed +205: ok 6716 # correct SSSR count +205: ok 6717 # ring membership passed +205: ok 6718 # correct SSSR count +205: ok 6719 # ring membership passed +205: ok 6720 # correct SSSR count +205: ok 6721 # ring membership passed +205: ok 6722 # correct SSSR count +205: ok 6723 # ring membership passed +205: ok 6724 # correct SSSR count +205: ok 6725 # ring membership passed +205: ok 6726 # correct SSSR count +205: ok 6727 # ring membership passed +205: ok 6728 # correct SSSR count +205: ok 6729 # ring membership passed +205: ok 6730 # correct SSSR count +205: ok 6731 # ring membership passed +205: ok 6732 # correct SSSR count +190/229 Test #204: test_residue_1 ................... Passed 0.50 sec +216: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +221: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +221: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpdbformat.py:1: SyntaxWarning: invalid escape sequence '\P' +221: """Test OpenBabel executables from Python +221: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +221: self.stdin = io.open(p2cwrite, 'wb', bufsize) +221: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +221: self.stdout = io.open(c2pread, 'rb', bufsize) +221: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +221: self.stderr = io.open(errread, 'rb', bufsize) +221: . +221: ---------------------------------------------------------------------- +221: Ran 1 test in 0.078s +221: +221: OK +221: +220: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +219: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +183: ok 1 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +218: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +213: ============================== +213: *** Open Babel Warning in InChI code +213: #6 :Accepted unusual valence(s): C(3); +213: ============================== +213: *** Open Babel Warning in InChI code +213: #8 :Salt was disconnected; +213: ============================== +213: *** Open Babel Warning in InChI code +213: #30 :Salt was disconnected; +213: 1..34 +213: # molecules converted +213: ok 1 # InChI matched expected +213: ok 2 # InChI matched expected +213: ok 3 # InChI matched expected +213: ok 4 # InChI matched expected +213: ok 5 # InChI matched expected +213: ok 6 # InChI matched expected +213: ok 7 # InChI matched expected +213: ok 8 # InChI matched expected +213: ok 9 # InChI matched expected +213: ok 10 # InChI matched expected +213: ok 11 # InChI matched expected +213: ok 12 # InChI matched expected +213: ok 13 # InChI matched expected +213: ok 14 # InChI matched expected +213: ok 15 # InChI matched expected +213: ok 16 # InChI matched expected +213: ok 17 # InChI matched expected +213: ok 18 # InChI matched expected +213: ok 19 # InChI matched expected +213: ok 20 # InChI matched expected +213: ok 21 # InChI matched expected +213: ok 22 # InChI matched expected +213: ok 23 # InChI matched expected +213: ok 24 # InChI matched expected +213: ok 25 # InChI matched expected +213: ok 26 # InChI matched expected +213: ok 27 # InChI matched expected +213: ok 28 # InChI matched expected +213: ok 29 # InChI matched expected +213: ok 30 # InChI matched expected +213: ok 31 # InChI matched expected +213: ok 32 # InChI matched expected +213: ok 33 # InChI matched expected +213: ok 34 # InChI matched expected +213: 34 molecules compared +213: # 0 # empty molecules skipped +213: 0 failures +222: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +211: ============================== +211: *** Open Babel Warning in InChI code +211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); +211: ============================== +211: *** Open Babel Warning in InChI code +211: cancel_charges :Charges neutralized +211: ============================== +211: *** Open Babel Warning in InChI code +211: cuneane :Ambiguous stereo: center(s) +211: ============================== +211: *** Open Babel Warning in InChI code +211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) +211: 1..41 +211: # molecules converted +211: ok 1 # InChI matched expected +211: ok 2 # InChI matched expected +211: ok 3 # InChI matched expected +211: ok 4 # InChI matched expected +211: ok 5 # InChI matched expected +211: ok 6 # InChI matched expected +211: ok 7 # InChI matched expected +211: ok 8 # InChI matched expected +211: ok 9 # InChI matched expected +211: ok 10 # ignored empty InChI +211: ok 11 # ignored empty InChI +211: ok 12 # ignored empty InChI +211: ok 13 # InChI matched expected +211: ok 14 # InChI matched expected +211: ok 15 # InChI matched expected +211: ok 16 # InChI matched expected +211: ok 17 # InChI matched expected +211: ok 18 # InChI matched expected +211: ok 19 # InChI matched expected +211: ok 20 # InChI matched expected +211: ok 21 # InChI matched expected +211: ok 22 # InChI matched expected +211: ok 23 # InChI matched expected +211: ok 24 # InChI matched expected +211: ok 25 # InChI matched expected +211: ok 26 # InChI matched expected +211: ok 27 # ignored empty InChI +211: ok 28 # ignored empty InChI +211: ok 29 # InChI matched expected +211: ok 30 # InChI matched expected +211: ok 31 # InChI matched expected +211: ok 32 # InChI matched expected +211: ok 33 # InChI matched expected +211: ok 34 # InChI matched expected +211: ok 35 # InChI matched expected +211: ok 36 # InChI matched expected +211: ok 37 # InChI matched expected +211: ok 38 # InChI matched expected +211: ok 39 # InChI matched expected +211: ok 40 # InChI matched expected +211: ok 41 # InChI matched expected +211: 36 molecules compared +211: # 5 # empty molecules skipped +211: 0 failures +212: ============================== +212: *** Open Babel Warning in InChI code +212: Table04 :Salt was disconnected; +212: ============================== +212: *** Open Babel Warning in InChI code +212: Table09 :Ambiguous stereo: center(s); +212: ============================== +212: *** Open Babel Warning in InChI code +212: Table10 :Ambiguous stereo: center(s) +212: 1..44 +212: # molecules converted +212: ok 1 # InChI matched expected +212: ok 2 # InChI matched expected +212: ok 3 # InChI matched expected +212: ok 4 # InChI matched expected +212: ok 5 # InChI matched expected +212: ok 6 # InChI matched expected +212: ok 7 # InChI matched expected +212: ok 8 # InChI matched expected +212: ok 9 # InChI matched expected +212: ok 10 # InChI matched expected +212: ok 11 # InChI matched expected +212: ok 12 # InChI matched expected +212: ok 13 # InChI matched expected +212: ok 14 # InChI matched expected +212: ok 15 # InChI matched expected +212: ok 16 # InChI matched expected +212: ok 17 # InChI matched expected +212: ok 18 # InChI matched expected +212: ok 19 # InChI matched expected +212: ok 20 # InChI matched expected +212: ok 21 # InChI matched expected +212: ok 22 # InChI matched expected +212: ok 23 # InChI matched expected +212: ok 24 # InChI matched expected +212: ok 25 # InChI matched expected +212: ok 26 # ignored empty InChI +212: ok 27 # InChI matched expected +212: ok 28 # InChI matched expected +212: ok 29 # ignored empty InChI +212: ok 30 # InChI matched expected +212: ok 31 # ignored empty InChI +212: ok 32 # InChI matched expected +212: ok 33 # InChI matched expected +212: ok 34 # ignored empty InChI +212: ok 35 # InChI matched expected +212: ok 36 # InChI matched expected +212: ok 37 # InChI matched expected +212: ok 38 # InChI matched expected +212: ok 39 # ignored empty InChI +212: ok 40 # InChI matched expected +212: ok 41 # InChI matched expected +212: ok 42 # ignored empty InChI +212: ok 43 # ignored empty InChI +212: ok 44 # ignored empty InChI +212: 36 molecules compared +212: # 8 # empty molecules skipped +212: 0 failures +223: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +225: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +191/229 Test #174: test_charge_mmff94_1 ............. Passed 0.77 sec +192/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.38 sec +193/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.38 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v40_o16.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v41_azg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v45_3dg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v48_ha1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v4s_mrk.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5y_4hc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5z_2hc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v79_fr7.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v7a_frc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v9q_czm.sdf +61: 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44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) -177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) -177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) -185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) -185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) -185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) -185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) -185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) -185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) -185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) -185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) -185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) -185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) -185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) -185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) -185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) -185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) -185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) -185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) -185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) -185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) -185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) -185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) -185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) -185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) -185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) -185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) -185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) -185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) -185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) -185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) -185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) -185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) -185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) -185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) -185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) -185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) -185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) -185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) -185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) -185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) -185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) -185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) -185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) -201: # Unit tests for OBMol -201: ok 1 -201: ok 2! -201: ok 3! -201: ok 4! -201: ok 5! -201: ok 6! -201: ok 7! -201: ok 8! -201: 1..6 -178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) -178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) -178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) -178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) -178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) -178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) -178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) -178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) -178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) -178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) -178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) -178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) -178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) -178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) -178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) -178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) -178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) -178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) -178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) -178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) -178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) -178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) -178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) -178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) -178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) -178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) -178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) -178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) -178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) -178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) -178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) -178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) -178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) -178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) -178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) -178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) -178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) -178: ok 14 # gradients -178: ok 15 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) -178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) -178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) -178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) -178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) -178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) -178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) -178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) -178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) -178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) -178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) -178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) -178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) -178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) -178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) -178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) -178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) -178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) -178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) -178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) -178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) -178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) -178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) -178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) -178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) -178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) -178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) -178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) -178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) -178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) -178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) -178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) -178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) -178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) -178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) -178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) -178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) -178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) -178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) -178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) -178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) -178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) -178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) -178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) -178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) -178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) -178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) -178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) -178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) -178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) -178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) -178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) -178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) -178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) -178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) -178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) -178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) -178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) -178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) -178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) -178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) -178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) -178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) -178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) -178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) -178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) -178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) -178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) -178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) -178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) -178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) -178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) -178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) -178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) -178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) -178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) -178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) -178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) -178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) -178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) -178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) -178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) -178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) -178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) -178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) -178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) -178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) -178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) -178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) -178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) -178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) -178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) -178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) -178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) -178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) -178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) -178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) -178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) -178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) -178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) -178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) -178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) -178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) -178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) -178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) -178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) -178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) -178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 1) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 2) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 3) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 4) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 5) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 6) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 7) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 8) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 9) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 10) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 11) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 12) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 13) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 14) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 15) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 16) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 17) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 18) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 19) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 20) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 21) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 22) -200: # Unit tests for OBMol -200: ok 1 -200: ok 2! -200: ok 3! -200: ok 4! -200: ok 5! -200: ok 6! -200: ok 7! -200: ok 8! -200: 1..6 -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 1) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 2) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 3) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 4) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 5) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 6) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 7) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 8) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 9) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 10) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 11) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 12) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 13) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 14) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 15) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 16) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 17) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 18) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 19) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 20) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 21) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 22) -202: # Unit tests for OBMol -202: ok 1 -202: ok 2! -202: ok 3! -202: ok 4! -202: ok 5! -202: ok 6! -202: ok 7! -202: ok 8! -202: 1..6 -189/229 Test #200: test_pdbreadfile_2 ............... Passed 1.10 sec -190/229 Test #201: test_pdbreadfile_3 ............... Passed 1.07 sec -191/229 Test #202: test_pdbreadfile_4 ............... Passed 1.05 sec -192/229 Test #205: test_ringtest_1 .................. Passed 0.76 sec -193/229 Test #206: test_smartstest_1 ................ Passed 0.66 sec -test 209 - Start 209: test_unitcell_1 - -209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" -209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -209: Environment variables: -209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -209: Test timeout computed to be: 1500 -test 210 - Start 210: test_cmlreadfile_1 - -210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" -210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -210: Environment variables: -210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -210: Test timeout computed to be: 1500 -test 211 - Start 211: inchiSamples.sdf_Test - -211: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" -211: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -211: Environment variables: -211: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -211: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -211: Test timeout computed to be: 1500 -test 212 - Start 212: inchiSamplesTechMan.sdf_Test - -212: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" -212: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -212: Environment variables: -212: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -212: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -212: Test timeout computed to be: 1500 -test 213 - Start 213: inchiSteffen_PubChem.smi_Test - -213: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" -213: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -213: Environment variables: -213: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -213: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -213: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odc_a8b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odm_asv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odn_apv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odw_0e8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oec_aa2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1of1_sct.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og1_tad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og5_swf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ogu_st8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohk_cop.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohp_esr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohs_5sd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oik_c26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oim_noj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oir_hdy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oit_hdt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiu_n76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiy_n41.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiz_trt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ojr_2ha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okc_cxt.sdf -185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) -185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) -185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) -185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) -185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) -185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) -185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) -185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) -185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) -185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) -185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) -185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) -185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) -185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) -185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) -185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) -185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) -185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) -185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) -185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) -185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) -209: # Testing unit cell transformations ... -209: 1..12 -209: ok 1 # a distance -209: ok 2 # b distance -209: ok 3 # c distance -209: ok 4 # alpha angle -209: ok 5 # beta angle -209: ok 6 # gamma angle -209: ok 7 # a distance -209: ok 8 # b distance -209: ok 9 # c distance -209: ok 10 # a angle -209: ok 11 # beta angle -209: ok 12 # gamma angle -209: # Testing unit cell coordinate functions ... -209: 13..24 -209: ok 13 # wrapped cartesian x -209: ok 14 # wrapped cartesian y -209: ok 15 # wrapped cartesian z -209: ok 16 # wrapped fractional x -209: ok 17 # wrapped fractional y -209: ok 18 # wrapped fractional z -209: ok 19 # cart2frac x -209: ok 20 # cart2frac y -209: ok 21 # cart2frac z -209: ok 22 # frac2cart x -209: ok 23 # frac2cart y -209: ok 24 # frac2cart z -209: # cell volume 45.64 -209: # lattice type 2 -209: # cell volume 45.64 -209: # lattice type 2 -194/229 Test #209: test_unitcell_1 .................. Passed 0.11 sec -test 214 - Start 214: pytest_babel - -214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" -214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -214: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okz_ucn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olm_vtq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olx_tdp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1om1_iqa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onq_slf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ony_588.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onz_968.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oo6_sn2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oon_bel.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opb_ret.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opm_iyg.sdf -211: ============================== -211: *** Open Babel Warning in InChI code -211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); -214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) -185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) -185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) -185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) -185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) -185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) -185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) -185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) -185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) -185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) -185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) -185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) -185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) -185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) -185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) -185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) -185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) -185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) -185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) -185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) -185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ork_atc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os0_0pq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os5_nh1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osh_fex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osv_chc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot3_thm.sdf -204: # Unit tests for OBResidue -204: ok 1 -204: ok 2 -204: ok 3 -204: ok 4 # ALA -204: ok 5 # ARG -204: ok 6 # ASN -204: ok 7 # ASP -204: ok 8 # CYS -204: ok 9 # GLU -204: ok 10 # GLN -204: ok 11 # GLY -204: ok 12 # HIS -204: ok 13 # ILE -204: ok 14 # LEU -204: ok 15 # LYS -204: ok 16 # MET -204: ok 17 # PHE -204: ok 18 # PRO -204: ok 19 # SER -204: ok 20 # THR -204: ok 21 # TRP -204: ok 22 # TYR -204: ok 23 # VAL -204: ok 24 # A -204: ok 25 # C -204: ok 26 # G -204: ok 27 # T -204: ok 28 # U -204: ============================== -204: *** Open Babel Warning in ParseSmiles -204: Failed to kekulize aromatic SMILES -204: -204: ok 29 # found ligand, not residue c1ccccc1 -204: ok 30 # found ligand, not residue c1cccn[H]1 -204: ok 31 # found ligand, not residue CC(=O)CCN -204: ok 32 # ALA VAL -204: ok 33 # CYS LEU -204: 1..33 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot7_iu5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oty_6mp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ou6_168.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oum_tal.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ouy_094.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ov6_dbm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ove_358.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ovg_mdr.sdf -213: ============================== -213: *** Open Babel Warning in InChI code -213: #6 :Accepted unusual valence(s): C(3); -213: ============================== -213: *** Open Babel Warning in InChI code -213: #8 :Salt was disconnected; -213: ============================== -213: *** Open Babel Warning in InChI code -213: #30 :Salt was disconnected; -195/229 Test #204: test_residue_1 ................... Passed 1.21 sec -test 215 - Start 215: pytest_sym - -215: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" -215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -215: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owd_497.sdf -208: # Testing SMILES self-matching using SMARTS... -208: ok 1 # SMARTS matched the SMILES molecule -208: ok 2 # SMARTS matched the SMILES molecule -208: ok 3 # SMARTS matched the SMILES molecule -208: ok 4 # SMARTS matched the SMILES molecule -208: ok 5 # SMARTS matched the SMILES molecule -208: ok 6 # SMARTS matched the SMILES molecule -208: ok 7 # SMARTS matched the SMILES molecule -208: ok 8 # SMARTS matched the SMILES molecule -208: ok 9 # SMARTS matched the SMILES molecule -208: ok 10 # SMARTS matched the SMILES molecule -208: ok 11 # SMARTS matched the SMILES molecule -208: ok 12 # SMARTS matched the SMILES molecule -208: ok 13 # SMARTS matched the SMILES molecule -208: ok 14 # SMARTS matched the SMILES molecule -208: ok 15 # SMARTS matched the SMILES molecule -208: ok 16 # SMARTS matched the SMILES molecule -208: ok 17 # SMARTS matched the SMILES molecule -208: ok 18 # SMARTS matched the SMILES molecule -208: ok 19 # SMARTS matched the SMILES molecule -208: ok 20 # SMARTS matched the SMILES molecule -208: ok 21 # SMARTS matched the SMILES molecule -208: ok 22 # SMARTS matched the SMILES molecule -208: ok 23 # SMARTS matched the SMILES molecule -208: ok 24 # SMARTS matched the SMILES molecule -208: ok 25 # SMARTS matched the SMILES molecule -208: ok 26 # SMARTS matched the SMILES molecule -208: ok 27 # SMARTS matched the SMILES molecule -208: ok 28 # SMARTS matched the SMILES molecule -208: ok 29 # SMARTS matched the SMILES molecule -208: ok 30 # SMARTS matched the SMILES molecule -208: ok 31 # SMARTS matched the SMILES molecule -208: ok 32 # SMARTS matched the SMILES molecule -208: ok 33 # SMARTS matched the SMILES molecule -208: ok 34 # SMARTS matched the SMILES molecule -208: ok 35 # SMARTS matched the SMILES molecule -208: ok 36 # SMARTS matched the SMILES molecule -208: ok 37 # SMARTS matched the SMILES molecule -208: ok 38 # SMARTS matched the SMILES molecule -208: ok 39 # SMARTS matched the SMILES molecule -208: ok 40 # SMARTS matched the SMILES molecule -208: ok 41 # SMARTS matched the SMILES molecule -208: ok 42 # SMARTS matched the SMILES molecule -208: ok 43 # SMARTS matched the SMILES molecule -208: ok 44 # SMARTS matched the SMILES molecule -208: ok 45 # SMARTS matched the SMILES molecule -208: ok 46 # SMARTS matched the SMILES molecule -208: ok 47 # SMARTS matched the SMILES molecule -208: ok 48 # SMARTS matched the SMILES molecule -208: ok 49 # SMARTS matched the SMILES molecule -208: ok 50 # SMARTS matched the SMILES molecule -208: ok 51 # SMARTS matched the SMILES molecule -208: ok 52 # SMARTS matched the SMILES molecule -208: ok 53 # SMARTS matched the SMILES molecule -208: ok 54 # SMARTS matched the SMILES molecule -208: ok 55 # SMARTS matched the SMILES molecule -208: ok 56 # SMARTS matched the SMILES molecule -208: ok 57 # SMARTS matched the SMILES molecule -208: ok 58 # SMARTS matched the SMILES molecule -208: ok 59 # SMARTS matched the SMILES molecule -208: ok 60 # SMARTS matched the SMILES molecule -208: ok 61 # SMARTS matched the SMILES molecule -208: ok 62 # SMARTS matched the SMILES molecule -208: ok 63 # SMARTS matched the SMILES molecule -208: ok 64 # SMARTS matched the SMILES molecule -208: ok 65 # SMARTS matched the SMILES molecule -208: ok 66 # SMARTS matched the SMILES molecule -208: ok 67 # SMARTS matched the SMILES molecule -208: ok 68 # SMARTS matched the SMILES molecule -208: ok 69 # SMARTS matched the SMILES molecule -208: ok 70 # SMARTS matched the SMILES molecule -208: ok 71 # SMARTS matched the SMILES molecule -208: ok 72 # SMARTS matched the SMILES molecule -208: ok 73 # SMARTS matched the SMILES molecule -208: ok 74 # SMARTS matched the SMILES molecule -208: ok 75 # SMARTS matched the SMILES molecule -208: ok 76 # SMARTS matched the SMILES molecule -208: ok 77 # SMARTS matched the SMILES molecule -208: ok 78 # SMARTS matched the SMILES molecule -208: ok 79 # SMARTS matched the SMILES molecule -208: ok 80 # SMARTS matched the SMILES molecule -208: ok 81 # SMARTS matched the SMILES molecule -208: ok 82 # SMARTS matched the SMILES molecule -208: ok 83 # SMARTS matched the SMILES molecule -208: ok 84 # SMARTS matched the SMILES molecule -208: ok 85 # SMARTS matched the SMILES molecule -208: ok 86 # SMARTS matched the SMILES molecule -208: ok 87 # SMARTS matched the SMILES molecule -208: ok 88 # SMARTS matched the SMILES molecule -208: ok 89 # SMARTS matched the SMILES molecule -208: ok 90 # SMARTS matched the SMILES molecule -208: ok 91 # SMARTS matched the SMILES molecule -208: ok 92 # SMARTS matched the SMILES molecule -208: ok 93 # SMARTS matched the SMILES molecule -208: ok 94 # SMARTS matched the SMILES molecule -211: ============================== -211: *** Open Babel Warning in InChI code -211: cancel_charges :Charges neutralized -211: ============================== -211: *** Open Babel Warning in InChI code -211: cuneane :Ambiguous stereo: center(s) -211: ============================== -211: *** Open Babel Warning in InChI code -211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owi_426.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owj_155.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owk_303.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxl_ida.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxr_ain.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyf_mhn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyo_3id.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oz0_ms1.sdf -210: # Unit tests for OBMol -210: ok 1 -210: ok 2! -210: ok 3! -210: ok 4! -210: ok 5! -210: 1..5 -215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ozg_he3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0e_prf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0i_bua.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p1r_nmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p44_geq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4f_drg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4r_354.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p57_cr4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p5z_ar3.sdf -185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) -185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) -185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) -185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) -185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) -185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) -185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) -185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) -185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) -185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) -185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) -185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) -185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) -185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) -185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) -185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) -185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) -185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) -185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) -185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6l_dp1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6m_dp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6n_dp9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p7c_t5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p8d_co1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pa9_csn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pax_dhq.sdf -196/229 Test #210: test_cmlreadfile_1 ............... Passed 0.49 sec -test 216 - Start 216: pytest_smartssym - -216: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_smartssym.cmake" -216: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -216: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pck_pez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pcw_h4p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pd9_co4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pge_isf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pgn_nbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ph0_418.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pha_pfz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phe_piy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phf_pim.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phg_myt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phw_n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pk9_2fa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pkf_epd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl0_bw2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl2_aby.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl6_572.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl9_fpe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmn_984.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmu_9hp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1poj_ae1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppk_ivv.sdf -211: 1..41 -211: # molecules converted -211: ok 1 # InChI matched expected -211: ok 2 # InChI matched expected -211: ok 3 # InChI matched expected -211: ok 4 # InChI matched expected -211: ok 5 # InChI matched expected -211: ok 6 # InChI matched expected -211: ok 7 # InChI matched expected -211: ok 8 # InChI matched expected -211: ok 9 # InChI matched expected -211: ok 10 # ignored empty InChI -211: ok 11 # ignored empty InChI -211: ok 12 # ignored empty InChI -211: ok 13 # InChI matched expected -211: ok 14 # InChI matched expected -211: ok 15 # InChI matched expected -211: ok 16 # InChI matched expected -211: ok 17 # InChI matched expected -211: ok 18 # InChI matched expected -211: ok 19 # InChI matched expected -211: ok 20 # InChI matched expected -211: ok 21 # InChI matched expected -211: ok 22 # InChI matched expected -211: ok 23 # InChI matched expected -211: ok 24 # InChI matched expected -211: ok 25 # InChI matched expected -211: ok 26 # InChI matched expected -211: ok 27 # ignored empty InChI -211: ok 28 # ignored empty InChI -211: ok 29 # InChI matched expected -211: ok 30 # InChI matched expected -211: ok 31 # InChI matched expected -211: ok 32 # InChI matched expected -211: ok 33 # InChI matched expected -211: ok 34 # InChI matched expected -211: ok 35 # InChI matched expected -211: ok 36 # InChI matched expected -211: ok 37 # InChI matched expected -211: ok 38 # InChI matched expected -211: ok 39 # InChI matched expected -211: ok 40 # InChI matched expected -211: ok 41 # InChI matched expected -211: 36 molecules compared -211: # 5 # empty molecules skipped -211: 0 failures -213: 1..34 -213: # molecules converted -213: ok 1 # InChI matched expected -213: ok 2 # InChI matched expected -213: ok 3 # InChI matched expected -213: ok 4 # InChI matched expected -213: ok 5 # InChI matched expected -213: ok 6 # InChI matched expected -213: ok 7 # InChI matched expected -213: ok 8 # InChI matched expected -213: ok 9 # InChI matched expected -213: ok 10 # InChI matched expected -213: ok 11 # InChI matched expected -213: ok 12 # InChI matched expected -213: ok 13 # InChI matched expected -213: ok 14 # InChI matched expected -213: ok 15 # InChI matched expected -213: ok 16 # InChI matched expected -213: ok 17 # InChI matched expected -213: ok 18 # InChI matched expected -213: ok 19 # InChI matched expected -213: ok 20 # InChI matched expected -213: ok 21 # InChI matched expected -213: ok 22 # InChI matched expected -213: ok 23 # InChI matched expected -213: ok 24 # InChI matched expected -213: ok 25 # InChI matched expected -213: ok 26 # InChI matched expected -213: ok 27 # InChI matched expected -213: ok 28 # InChI matched expected -213: ok 29 # InChI matched expected -213: ok 30 # InChI matched expected -213: ok 31 # InChI matched expected -213: ok 32 # InChI matched expected -213: ok 33 # InChI matched expected -213: ok 34 # InChI matched expected -213: 34 molecules compared -213: # 0 # empty molecules skipped -213: 0 failures -197/229 Test #211: inchiSamples.sdf_Test ............ Passed 0.52 sec -test 217 - Start 217: pytest_fastsearch - -217: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_fastsearch.cmake" -217: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -217: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppl_1z7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppm_0p1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq3_s2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq6_965.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_44b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_bns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pqc_444.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pr6_xya.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pro_a88.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ps6_4tp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ptr_prb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pub_3ph.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvf_dpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvn_mzp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvs_7hp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw1_hel.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw6_frb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw7_rab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwh_plv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwl_bfi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwp_nsc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwu_gm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py2_frh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py5_py1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pye_pm1.sdf -216: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table04 :Salt was disconnected; -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table09 :Ambiguous stereo: center(s); -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table10 :Ambiguous stereo: center(s) -212: 1..44 -212: # molecules converted -212: ok 1 # InChI matched expected -212: ok 2 # InChI matched expected -212: ok 3 # InChI matched expected -212: ok 4 # InChI matched expected -212: ok 5 # InChI matched expected -212: ok 6 # InChI matched expected -212: ok 7 # InChI matched expected -212: ok 8 # InChI matched expected -212: ok 9 # InChI matched expected -212: ok 10 # InChI matched expected -212: ok 11 # InChI matched expected -212: ok 12 # InChI matched expected -212: ok 13 # InChI matched expected -212: ok 14 # InChI matched expected -212: ok 15 # InChI matched expected -212: ok 16 # InChI matched expected -212: ok 17 # InChI matched expected -212: ok 18 # InChI matched expected -212: ok 19 # InChI matched expected -212: ok 20 # InChI matched expected -212: ok 21 # InChI matched expected -212: ok 22 # InChI matched expected -212: ok 23 # InChI matched expected -212: ok 24 # InChI matched expected -212: ok 25 # InChI matched expected -212: ok 26 # ignored empty InChI -212: ok 27 # InChI matched expected -212: ok 28 # InChI matched expected -212: ok 29 # ignored empty InChI -212: ok 30 # InChI matched expected -212: ok 31 # ignored empty InChI -212: ok 32 # InChI matched expected -212: ok 33 # InChI matched expected -212: ok 34 # ignored empty InChI -212: ok 35 # InChI matched expected -212: ok 36 # InChI matched expected -212: ok 37 # InChI matched expected -212: ok 38 # InChI matched expected -212: ok 39 # ignored empty InChI -212: ok 40 # InChI matched expected -212: ok 41 # InChI matched expected -212: ok 42 # ignored empty InChI -212: ok 43 # ignored empty InChI -212: ok 44 # ignored empty InChI -212: 36 molecules compared -212: # 8 # empty molecules skipped -212: 0 failures -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) -178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) -178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) -178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) -178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) -178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) -178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) -178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) -178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) -178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) -178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 16 # gradients -178: ok 17 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) -178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) -178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) -178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) -178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) -198/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.67 sec -test 218 - Start 218: pytest_distgeom - -218: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_distgeom.cmake" -218: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -218: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pyn_941.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzi_1dm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_15b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_j15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzk_j12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzo_cbt.sdf -185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) -185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) -185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) -185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) -185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) -185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) -185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) -185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) -185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) -185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) -185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) -185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) -185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) -185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) -185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) -185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) -185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) -185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 18 # gradients -185: ok 19 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) -185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) -185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) -185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) -185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) -185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) -185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) -185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) -185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) -185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) -185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) -185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) -185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) -185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) -185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) -185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) -185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) -185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) -185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) -185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) -185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) -185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) -185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) -185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) -185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) -185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) -185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) -185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) -185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) -185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) -185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) -185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) -185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) -199/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.72 sec -test 219 - Start 219: pytest_unique - -219: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake" -219: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -219: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzp_fta.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0r_akt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0z_aka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q11_tye.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q1m_234.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q20_plo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q22_and.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q2q_wy2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q36_skp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q3w_atu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4g_bfl.sdf -217: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) -185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) -185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) -185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) -185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) -185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) -185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) -185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) -185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) -185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) -185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) -185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) -185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) -185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) -185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) -185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) -185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) -185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) -185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) -185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) -185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) -185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) -185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) -185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) -185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) -185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) -185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) -185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) -185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) -185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) -185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) -185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) -185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4l_679.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4w_dqu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q54_bhi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5d_epb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5h_dud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5k_tmu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q65_bhb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q66_kmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6j_335.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6k_tco.sdf -219: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -218: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) -185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) -185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) -185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) -185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) -185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) -185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) -185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) -185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) -185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) -185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) -185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) -185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) -185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) -185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) -185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) -185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) -185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) -185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) -185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) -185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) -185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) -185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) -185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6m_p27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6n_p90.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6p_213.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6q_lxp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6r_lx1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6s_214.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7a_opb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7g_nho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q91_dpb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q92_drm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q9d_oi1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qax_hmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb1_974.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb6_623.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb9_806.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbn_688.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbo_711.sdf -185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) -185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) -185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) -185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) -185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) -185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) -185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) -185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) -185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) -185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) -185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) -185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) -185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) -185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 20 # gradients -185: ok 21 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) -185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) -185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) -185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) -185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbt_146.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbu_846.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qca_fua.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcf_pp1.sdf -178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) -178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) -178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) -178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) -178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) -178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) -178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) -178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qco_aae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcw_fns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf0_ti2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf2_ti3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf4_rpd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf5_rpl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qgl_ejt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qh5_gbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhc_pua.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhi_bpg.sdf -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) -177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00) -177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03) -177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02) -177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00) -177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00) -177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01) -177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02) -177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00) -177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00) -177: ok 16 # gradients -177: ok 17 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05) -177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09) -177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09) -177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qin_gip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qip_gnb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiq_acc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiz_rco.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qje_ip1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjf_acs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjq_pfc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qju_w01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjx_w02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjy_w03.sdf -185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) -185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) -185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) -185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) -185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) -185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) -185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) -185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) -185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) -185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) -185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) -185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) -185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) -185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) -185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) -185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) -185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) -185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) -185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) -185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) -185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkn_ral.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qll_tda.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qmq_lrb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qon_i40.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpb_pym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpf_858.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpl_587.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qs4_100.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qss_dg3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qtq_qsi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qv6_24b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvn_fri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvu_prl.sdf -177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 5 (-127.758, 175.179, -201.805) (-127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, 167.839, -204.493) (-105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, 0.417, 0.081) ( -0.030, 0.425, 0.086) ( 0.03, 0.36, 0.04) -177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, 6.864, 2.694) (-22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 6 (-127.758, -175.256, -201.805) (-127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, -167.895, -204.493) (-105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, -0.434, 0.081) ( -0.030, -0.425, 0.086) ( 0.03, 0.38, 0.04) -177: torsion ( 0.072, -0.062, -0.086) ( 0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, -6.865, 2.694) (-22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 7 (-280.461, 79.113, -45.579) (-280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, 65.096, -61.045) (-269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, 0.172, -0.097) ( 0.379, 0.180, -0.092) ( 0.27, 0.15, 0.05) -177: torsion ( 0.076, 0.077, 0.128) ( 0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, 13.768, 15.435) (-11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 8 (-280.461, -79.182, -45.579) (-280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, -65.145, -61.045) (-269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, -0.189, -0.097) ( 0.379, -0.180, -0.092) ( 0.27, 0.16, 0.05) -177: torsion ( 0.076, -0.079, 0.128) ( 0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, -13.769, 15.435) (-11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, -0.092, 0.023) ( 0.425, -0.086, 0.030) ( 0.36, 0.05, 0.02) -177: torsion ( 0.059, 0.081, -0.075) ( 0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, -2.694, 22.265) ( 6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 10 ( 45.542, 280.385, 79.113) ( 45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond ( 61.024, 269.764, 65.096) ( 61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( 0.087, -0.386, 0.172) ( 0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) -177: torsion ( -0.134, -0.078, 0.077) ( -0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.435, 11.087, 13.768) (-15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw4_3ar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw5_14w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw8_kho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw9_khp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qx1_fmf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxk_429.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxl_fr8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxs_s70.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxw_m1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxy_m2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxz_m3c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy2_ipz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy4_6pg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy8_rdi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qye_cdy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz5_kab.sdf -178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) -178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) -178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) -178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) -178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) -178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) -178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) -178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz6_jas.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzr_cdx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzy_tde.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r0e_dfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1h_bir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1i_ti1.sdf -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) -185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) -185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) -185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) -185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) -185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) -185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r31_mev.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r33_lka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r34_lks.sdf -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( 0.087, 0.372, 0.172) ( 0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) -177: torsion ( -0.134, 0.076, 0.077) ( -0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.435, -11.087, 13.768) (-15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 12 (175.179, -201.805, 127.701) (175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, -204.493, 105.488) (167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, 0.081, 0.023) ( 0.425, 0.086, 0.030) ( 0.36, 0.04, 0.02) -177: torsion ( 0.059, -0.086, -0.075) ( 0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, 2.694, 22.265) ( 6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 13 (201.756, -127.758, -175.256) (201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, -105.528, -167.895) (204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, -0.037, -0.434) ( -0.086, -0.030, -0.425) ( 0.05, 0.03, 0.38) -177: torsion ( 0.081, 0.072, -0.062) ( 0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, -22.266, -6.865) ( -2.694, -22.266, 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0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 16 (-252.054, 153.584, -0.039) (-252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) -177: bond (-231.402, 164.441, -0.027) (-231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( -0.078, 0.245, -0.010) ( -0.070, 0.248, 0.000) ( 0.06, 0.08, 0.01) -177: torsion ( 0.027, 0.087, -0.001) ( 0.028, 0.091, -0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r35_i58.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3j_dga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3v_1cp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3y_cp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r4l_xx5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r58_ao5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5g_ao1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5h_ao2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5k_gw5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6g_442.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6n_434.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r78_fmd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r81_ud2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r8e_p4p.sdf -185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) -185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) -185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) -185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) -185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) -185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) -185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) -185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) -185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) -185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) -185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) -185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) -185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) -185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) -185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) -185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) -185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) -185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) -185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) -185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) -185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) -177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) -177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02) -177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28) -177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27) -177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) -177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04) -177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02) -177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) -177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05) -177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ra0_fpy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbo_cap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbq_keu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbz_kt5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rc1_kt3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcj_ma4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rco_xdp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcv_bv1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd4_l08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd9_bv2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdp_bv3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_570.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_l79.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1re8_bd2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rej_b1l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rek_b8l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rev_tb9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf2_bv4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf4_spq.sdf -177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 24 (-45.579, -280.461, 79.113) (-45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond (-61.045, -269.822, 65.096) (-61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( -0.097, 0.372, 0.172) ( -0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) -177: torsion ( 0.128, 0.076, 0.077) ( 0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.435, -11.087, 13.768) ( 15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 25 (-79.182, -45.579, -280.461) (-79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, -61.045, -269.822) (-65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, -0.097, 0.372) ( -0.180, -0.092, 0.379) ( 0.16, 0.05, 0.27) -177: torsion ( -0.079, 0.128, 0.076) ( -0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, 15.435, -11.087) (-13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 26 (-175.256, -201.805, 127.701) (-175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, -204.493, 105.488) (-167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, 0.081, 0.023) ( -0.425, 0.086, 0.030) ( 0.38, 0.04, 0.02) -177: torsion ( -0.062, -0.086, -0.075) ( -0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, 2.694, 22.265) ( -6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 27 (201.756, 127.701, 175.179) (201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, 105.488, 167.839) (204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, 0.023, 0.417) ( -0.086, 0.030, 0.425) ( 0.05, 0.02, 0.36) -177: torsion ( 0.081, -0.075, 0.059) ( 0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, 22.265, 6.864) ( -2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 28 (-252.054, -153.609, -0.039) (-252.014, -153.597, 0.000) ( 0.02, 0.01, 0.15) -177: bond (-231.402, -164.452, -0.027) (-231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( -0.078, -0.251, -0.010) ( -0.070, -0.248, 0.000) ( 0.06, 0.09, 0.01) -177: torsion ( 0.027, -0.095, -0.001) ( 0.028, -0.091, 0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.602, 11.189, -0.001) (-20.601, 11.189, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 29 ( 79.113, -45.579, -280.461) ( 79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, -61.045, -269.822) ( 65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, -0.097, 0.372) ( 0.180, -0.092, 0.379) ( 0.15, 0.05, 0.27) -177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf9_dbr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rfn_pbz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rg1_ots.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rgb_eld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhj_pzn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhm_na4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhq_0zz.sdf -185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) -185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) -185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) -185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) -185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) -185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) -185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) -185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) -185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) -185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) -185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) -185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) -185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) -185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) -185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) -185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) -185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) -185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) -185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) -185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) -185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rjk_vdz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkg_vd1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkh_vd2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rm0_d6p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rne_c60.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ro9_8br.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ros_deo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpg_cpa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpw_did.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rqd_gc7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttg.sdf -178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) -178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) -178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) -178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) -178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) -178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) -178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) -178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rry_204.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs2_209.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs4_45p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs8_dp2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs9_d7p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsd_psb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsi_977.sdf -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) -177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( 0.062, 0.245, -0.010) ( 0.070, 0.248, 0.000) ( 0.05, 0.08, 0.01) -177: torsion ( -0.029, 0.087, -0.001) ( -0.028, 0.091, 0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 20.601, -11.189, -0.001) ( 20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 31 (153.584, -0.039, -252.054) (153.597, -0.000, -252.014) ( 0.01, 0.15, 0.02) -177: bond (164.441, -0.027, -231.402) (164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) -177: angle ( 0.245, -0.010, -0.078) ( 0.248, 0.000, -0.070) ( 0.08, 0.01, 0.06) -177: torsion ( 0.087, -0.001, 0.027) ( 0.091, -0.000, 0.028) ( 0.03, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.189, -0.001, -20.602) (-11.189, -0.000, -20.601) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 32 (-45.579, 280.385, 79.113) (-45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond (-61.045, 269.764, 65.096) (-61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( -0.097, -0.386, 0.172) ( -0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) -177: torsion ( 0.128, -0.078, 0.077) ( 0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.435, 11.087, 13.768) ( 15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 33 (-79.182, -45.579, 280.385) (-79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, -61.045, 269.764) (-65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, -0.097, -0.386) ( -0.180, -0.092, -0.379) ( 0.16, 0.05, 0.28) -177: torsion ( -0.079, 0.128, -0.078) ( -0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, 15.435, 11.087) (-13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 34 (251.973, -153.609, -0.039) (252.014, -153.597, -0.000) ( 0.02, 0.01, 0.15) -177: bond (231.339, -164.452, -0.027) (231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( 0.062, -0.251, -0.010) ( 0.070, -0.248, 0.000) ( 0.05, 0.09, 0.01) -177: torsion ( -0.029, -0.095, -0.001) ( -0.028, -0.091, -0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 20.601, 11.189, -0.001) ( 20.601, 11.189, -0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 35 (-201.805, 127.701, -175.256) (-201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (-204.493, 105.488, -167.895) (-204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, 0.023, -0.434) ( 0.086, 0.030, -0.425) ( 0.04, 0.02, 0.38) -177: torsion ( -0.086, -0.075, -0.062) ( -0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) -185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) -185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) -185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) -185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) -185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) -185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) -185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) -185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) -185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) -185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) -185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) -185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) -185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) -185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) -185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) -185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) -185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) -185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) -185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt1_mkc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt2_tnk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt5_uc2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt6_uc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt7_uc4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rti_hef.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rv1_imz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rw8_580.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rwq_5ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rxo_rub.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry0_pg2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry8_rut.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rzy_5as.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0m_bap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0z_eb1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s13_2fh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s14_nov.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s17_gnr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s19_mc9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1j_iqz.sdf -177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) -177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, 22.265, 6.864) ( 2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 37 (-153.609, -0.039, 251.973) (-153.597, -0.000, 252.014) ( 0.01, 0.15, 0.02) -177: bond (-164.452, -0.027, 231.339) (-164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) -177: angle ( -0.251, -0.010, 0.062) ( -0.248, 0.000, 0.070) ( 0.09, 0.01, 0.05) -177: torsion ( -0.095, -0.001, -0.029) ( -0.091, -0.000, -0.028) ( 0.03, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.189, -0.001, 20.601) ( 11.189, -0.000, 20.601) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 38 (-201.805, -127.758, -175.256) (-201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (-204.493, -105.528, -167.895) (-204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, -0.037, -0.434) ( 0.086, -0.030, -0.425) ( 0.04, 0.03, 0.38) -177: torsion ( -0.086, 0.072, -0.062) ( -0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, -22.266, -6.865) ( 2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 39 (-201.805, -127.758, 175.179) (-201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) -177: bond (-204.493, -105.528, 167.839) (-204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, -0.037, 0.417) ( 0.086, -0.030, 0.425) ( 0.04, 0.03, 0.36) -177: torsion ( -0.086, 0.072, 0.059) ( -0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, -22.266, 6.864) ( 2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 40 ( 79.113, -45.579, 280.385) ( 79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, -61.045, 269.764) ( 65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, -0.097, -0.386) ( 0.180, -0.092, -0.379) ( 0.15, 0.05, 0.28) -177: torsion ( 0.077, 0.128, -0.078) ( 0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, 15.435, 11.087) ( 13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 41 (-175.256, -201.805, -127.758) (-175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, -204.493, -105.528) (-167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, 0.081, -0.037) ( -0.425, 0.086, -0.030) ( 0.38, 0.04, 0.03) -177: torsion ( -0.062, -0.086, 0.072) ( -0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, 2.694, -22.266) ( -6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 42 (-280.461, 79.113, 45.542) (-280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) -177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1s_wac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s22_ula.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s2c_flf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s38_maq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s39_aqo.sdf -185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) -185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) -185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) -185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) -185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) -185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) -185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) -185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) -185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) -185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) -185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) -185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) -185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) -185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) -185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) -185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) -185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) -185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, 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0.02) -185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) -185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) -185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) -185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) 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(-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) -178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) -178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 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(-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) -178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) -178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9p_des.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sa5_bmv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc7_m38.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc8_2in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1scq_cnh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sd3_sym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ses_ahx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1seu_sa3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sff_ik2.sdf -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, 0.087, -0.386) ( 0.180, 0.092, -0.379) ( 0.15, 0.05, 0.28) -177: torsion ( 0.077, -0.134, -0.078) ( 0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, -15.435, 11.087) ( 13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 50 (-175.256, 201.756, -127.758) (-175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, 204.461, -105.528) (-167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, -0.092, -0.037) ( -0.425, -0.086, -0.030) ( 0.38, 0.05, 0.03) -177: torsion ( -0.062, 0.081, 0.072) ( -0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, -2.694, -22.266) ( -6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 51 (-45.579, -280.461, -79.182) (-45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) -177: bond (-61.045, -269.822, -65.145) (-61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) -177: angle ( -0.097, 0.372, -0.189) ( -0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) -177: torsion ( 0.128, 0.076, -0.079) ( 0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.435, -11.087, -13.769) ( 15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 52 (127.701, -175.256, 201.756) (127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) -177: bond (105.488, -167.895, 204.461) (105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) -177: angle ( 0.023, -0.434, -0.092) ( 0.030, -0.425, -0.086) ( 0.02, 0.38, 0.05) -177: torsion ( -0.075, -0.062, 0.081) ( -0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, -6.865, -2.694) ( 22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 53 (280.385, 79.113, 45.542) (280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, 65.096, 61.024) (269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, 0.172, 0.087) ( -0.379, 0.180, 0.092) ( 0.28, 0.15, 0.05) -177: torsion ( -0.078, 0.077, -0.134) ( -0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, 13.768, -15.435) ( 11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 54 ( -0.039, 251.973, 153.584) ( 0.000, 252.014, 153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, 231.339, 164.441) ( 0.000, 231.370, 164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, 0.062, 0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08) -177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, 20.601, -11.189) ( -0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) -177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1siv_psi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sj0_e4d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skj_ur2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skx_rfp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sl3_170.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1so3_tx4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1soo_h5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sp4_ep2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqa_ui1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqo_ui2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqt_ui3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sre_hab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srf_mtb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srg_mhb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sri_dmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srj_nab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sto_omp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1suq_185.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv5_65b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv9_dif.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sve_i01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svg_i04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svh_i08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sxg_171.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1syh_cpw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sze_173.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) -185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) -185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) -185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) -185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) -185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) -185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) -185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) -185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) -185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) -185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) -185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) -185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) -185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) -185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) -185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) -185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) -185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) -185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) -185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szm_bi4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szo_cax.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1r_imb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1s_cbq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t24_oxq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t25_gag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t26_gbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t32_ohh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t41_id5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4e_diz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4p_2bh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4r_ahi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4t_dir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5f_dhh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5p_1fh.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t64_tsn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t8i_ehd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t93_flv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9b_1cs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9c_1sm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9w_nfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta2_176.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta6_177.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tcw_im1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tez_hdf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfj_dka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfz_869.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tg5_645.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgv_5ud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgy_r1p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tha_t33.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thc_fl9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thl_0db.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thz_326.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tip_f6p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_lpe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_pfs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjp_hpf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tka_n3t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkb_n1t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkc_m6t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkd_d3t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkt_h12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkx_gwb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkz_h16.sdf -177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) -177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05) -177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03) -177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05) -177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) +177: electro ( -0.081, -0.470, 0.003) ( -0.081, -0.470, 0.003) ( 0.00, 0.00, 0.00) +177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) +177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) +177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05) -177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) +177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) +177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00) +177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03) +177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02) +177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08) -177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03) +177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00) +177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00) +177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01) +177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02) +177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: ok 18 # gradients -177: ok 19 # energy +177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00) +177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00) +177: ok 16 # gradients +177: ok 17 # energy 177: 177: V A L I D A T E G R A D I E N T S 177: 177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 177: ---------------------------------------------------------------------------------------- -177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29) +177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) +177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) +177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05) +177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01) +177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00) +177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09) +177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01) +177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00) +177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09) +177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) +177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) +177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) 185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) 185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -131620,205 +122458,6 @@ 185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) 185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl1_h18.sdf -177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06) -177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02) -177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00) -177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00) -177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04) -177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02) -177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01) -177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00) -177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00) -177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23) -177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01) -177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10) -177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00) -177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00) -177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19) -177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01) -177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00) -177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01) -177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00) -177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01) -177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01) -177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00) -177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00) -177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00) -177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42) -177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02) -177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12) -177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00) -177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00) -177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22) -177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05) -177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00) -177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00) -177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00) -177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04) -177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01) -177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00) -177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00) -177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00) -177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06) -177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03) -177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23) -177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00) -177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00) -177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11) -177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11) -177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00) -177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00) -177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00) -177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09) -177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05) -177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01) -177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00) -177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00) -177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60) -177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64) -177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47) -177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00) -177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00) -177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87) -177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03) -177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57) -177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) -177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl3_h20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl8_ai3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_f89.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf -178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) -178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) -178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) -178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) -178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) -178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) -178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) -178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) -178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) -177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) -177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) -177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) -177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00) -177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00) -177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03) -177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01) -177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00) -177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00) -177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00) -177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15) -177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00) -177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00) -177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00) -177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19) -177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21) -177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00) -177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00) -177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12) -177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14) -177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00) -177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00) -177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14) -177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15) -177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00) -177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00) -177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07) -177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1to9_hmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tou_b1v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tow_crz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqs_sso.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqu_gha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqv_sse.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqw_blt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsl_a15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tve_178.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvo_frz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tw3_ert.sdf 185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) @@ -131864,94 +122503,6 @@ 185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1twn_ver.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1txi_tx5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tzc_pa5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0h_onm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0y_pa7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u19_htg.sdf -217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:1: SyntaxWarning: invalid escape sequence '\P' -217: """Test OpenBabel executables from Python -217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:30: SyntaxWarning: invalid escape sequence '\C' -217: smiles = """C12(C(N(C(=O)C)c3c2cccc3)=O)Nc2c(ccc(c2N1)OCCCC)OCCCC -217: . -217: ---------------------------------------------------------------------- -217: Ran 1 test in 1.697s -217: -217: OK -217: -200/229 Test #217: pytest_fastsearch ................ Passed 2.51 sec -test 220 - Start 220: pytest_kekule - -220: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_kekule.cmake" -220: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -220: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1d_181.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1e_182.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1f_183.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1g_bbb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1x_hha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u21_p2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_gox.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_lag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u33_lm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3q_272.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3r_338.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3s_797.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3t_ccb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3w_fxy.sdf -177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00) -177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00) -177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08) -177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10) -177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00) -177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00) -177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07) -177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09) -177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00) -177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00) -177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04) -177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04) -177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00) -177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00) -177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16) -177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16) -177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00) -177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00) -177: ok 20 # gradients -177: ok 21 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11) -177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21) -177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08) -177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00) -177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) -177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) -177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) 185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) 185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) 185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) @@ -131996,14 +122547,6 @@ 185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) 185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) 185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4g_hpi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4m_h3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4o_ndd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u5c_bik.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u65_cp0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u68_npr.sdf -220: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6q_745.sdf 185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) @@ -132053,102 +122596,6 @@ 185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) 185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) 185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) -178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) -178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) -178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) -178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) -178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) -178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) -178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) -178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6s_dcc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u71_mxa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u88_gty.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9e_397.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9o_cns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9q_186.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ubw_gpp.sdf -177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) -177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.943, 1.510, -15.520) (-17.943, 1.511, -15.520) ( 0.00, 0.00, 0.00) -177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00) -177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07) -177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09) -177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02) -177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.262, 7.953, -11.544) ( -9.262, 7.953, -11.543) ( 0.00, 0.01, 0.00) -177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00) -177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06) -177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11) -177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02) -177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00) -177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00) -177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07) -177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13) -177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01) -177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00) -177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00) -177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21) -177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02) -177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03) -177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00) -177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00) -177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33) -177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63) -177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15) -177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00) -177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00) -177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05) -177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06) -177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) -177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) 185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) 185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) @@ -132194,14 +122641,6 @@ 185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) 185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) 185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1udu_cia.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_oxn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_unl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf5_cdt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf8_ing.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uh0_mgc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhe_nsn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhh_czp.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) 185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) @@ -132246,18 +122685,6 @@ 185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhj_czb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhk_czn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhl_mei.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uip_pur.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk0_frm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk1_frq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uki_537.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umc_4mv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umg_2fp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uml_fr4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ump_sqa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unb_pn1.sdf 185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) 185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) 185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) @@ -132303,7 +122730,6 @@ 185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) 185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) 185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ung_alh.sdf 185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) 185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -132576,101 +123002,6 @@ 185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) 185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) 185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) -178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) -178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) -178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) -178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) -178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) -178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) -178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) -178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unh_ixm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uob_pnn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uom_pti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uou_cmu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1upj_u01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uqs_gmm.sdf -177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) -177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) -177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) -177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06) -177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04) -177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00) -177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00) -177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09) -177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18) -177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03) -177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00) -177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00) -177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75) -177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13) -177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04) -177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00) -177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00) -177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11) -177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08) -177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01) -177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00) -177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00) -177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09) -177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07) -177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08) -177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00) -177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00) -177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39) -177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05) -177: angle ( 75.670, -103.322, 38.094) ( 75.679, -103.314, 38.101) ( 0.01, 0.01, 0.02) -177: torsion ( 1.249, -0.162, 1.416) ( 1.249, -0.161, 1.417) ( 0.01, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01) -177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00) -177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99) 185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) 185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) 185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) @@ -132898,6 +123229,4277 @@ 185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) 185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) 185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) +194/229 Test #194: test_math_1 ...................... Passed 0.56 sec +195/229 Test #195: test_math_2 ...................... Passed 0.56 sec +196/229 Test #221: pytest_pdbformat ................. Passed 0.35 sec +197/229 Test #211: inchiSamples.sdf_Test ............ Passed 0.39 sec +229: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +227: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +228: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) +178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) +178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) +178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) +178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) +178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) +178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) +178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) +178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) +178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) +178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) +178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 16 # gradients +178: ok 17 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) +178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) +178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) +178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) +178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) +178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) +178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) +178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) +178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) +178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) +178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) +178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) +178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) +178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) +178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) +178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) +178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) +178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) +178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_cid.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_f15.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xws_bi1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxp_ptr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxs_ste.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xyc_3mf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xym_glo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xz0_jh0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xzq_fon.sdf +205: ok 6733 # ring membership passed +205: ok 6734 # correct ring bond data +205: ok 6735 # correct ring bond data +205: ok 6736 # correct ring bond data +205: ok 6737 # correct ring bond data +205: ok 6738 # correct ring bond data +205: ok 6739 # correct ring bond data +205: ok 6740 # correct ring bond data +205: ok 6741 # correct ring bond data +205: ok 6742 # correct ring bond data +205: ok 6743 # correct ring bond data +205: ok 6744 # correct ring bond data +205: ok 6745 # correct ring bond data +205: ok 6746 # correct ring bond data +205: ok 6747 # correct ring bond data +205: ok 6748 # correct ring bond data +205: ok 6749 # correct ring bond data +205: ok 6750 # correct ring bond data +205: ok 6751 # correct ring bond data +205: ok 6752 # correct ring bond data +205: ok 6753 # correct ring bond data +205: ok 6754 # correct ring bond data +205: ok 6755 # correct ring bond data +205: ok 6756 # correct ring bond data +205: ok 6757 # correct ring bond data +205: ok 6758 # correct ring bond data +205: ok 6759 # correct ring bond data +205: ok 6760 # correct ring bond data +205: ok 6761 # correct ring bond data +205: ok 6762 # SSSR size matches reference +205: ok 6763 # correct SSSR count +205: ok 6764 # ring membership passed +205: ok 6765 # correct SSSR count +205: ok 6766 # ring membership passed +205: ok 6767 # correct SSSR count +205: ok 6768 # ring membership passed +205: ok 6769 # correct SSSR count +205: ok 6770 # ring membership passed +205: ok 6771 # correct SSSR count +205: ok 6772 # ring membership passed +205: ok 6773 # correct SSSR count +205: ok 6774 # ring membership passed +205: ok 6775 # correct SSSR count +205: ok 6776 # ring membership passed +205: ok 6777 # correct SSSR count +205: ok 6778 # ring membership passed +205: ok 6779 # correct SSSR count +205: ok 6780 # ring membership passed +205: ok 6781 # correct SSSR count +205: ok 6782 # ring membership passed +205: ok 6783 # correct SSSR count +205: ok 6784 # ring membership passed +205: ok 6785 # correct SSSR count +205: ok 6786 # ring membership passed +205: ok 6787 # correct SSSR count +205: ok 6788 # ring membership passed +205: ok 6789 # correct SSSR count +205: ok 6790 # ring membership passed +205: ok 6791 # correct SSSR count +205: ok 6792 # ring membership passed +205: ok 6793 # correct SSSR count +205: ok 6794 # ring membership passed +205: ok 6795 # correct SSSR count +205: ok 6796 # ring membership passed +205: ok 6797 # correct SSSR count +205: ok 6798 # ring membership passed +205: ok 6799 # correct SSSR count +205: ok 6800 # ring membership passed +205: ok 6801 # correct SSSR count +205: ok 6802 # ring membership passed +205: ok 6803 # correct SSSR count +205: ok 6804 # ring membership passed +205: ok 6805 # correct SSSR count +205: ok 6806 # ring membership passed +205: ok 6807 # correct SSSR count +205: ok 6808 # ring membership passed +205: ok 6809 # correct SSSR count +205: ok 6810 # ring membership passed +205: ok 6811 # correct SSSR count +205: ok 6812 # ring membership passed +205: ok 6813 # correct SSSR count +205: ok 6814 # ring membership passed +205: ok 6815 # correct ring bond data +205: ok 6816 # correct ring bond data +205: ok 6817 # correct ring bond data +205: ok 6818 # correct ring bond data +205: ok 6819 # correct ring bond data +205: ok 6820 # correct ring bond data +205: ok 6821 # correct ring bond data +205: ok 6822 # correct ring bond data +205: ok 6823 # correct ring bond data +205: ok 6824 # correct ring bond data +205: ok 6825 # correct ring bond data +205: ok 6826 # correct ring bond data +205: ok 6827 # correct ring bond data +205: ok 6828 # correct ring bond data +205: ok 6829 # correct ring bond data +205: ok 6830 # correct ring bond data +205: ok 6831 # correct ring bond data +205: ok 6832 # correct ring bond data +205: ok 6833 # correct ring bond data +205: ok 6834 # correct ring bond data +205: ok 6835 # correct ring bond data +205: ok 6836 # correct ring bond data +205: ok 6837 # correct ring bond data +205: ok 6838 # correct ring bond data +205: ok 6839 # correct ring bond data +205: ok 6840 # correct ring bond data +205: ok 6841 # SSSR size matches reference +205: ok 6842 # correct SSSR count +205: ok 6843 # ring membership passed +205: ok 6844 # correct SSSR count +205: ok 6845 # ring membership passed +205: ok 6846 # correct SSSR count +205: ok 6847 # ring membership passed +205: ok 6848 # correct SSSR count +205: ok 6849 # ring membership passed +205: ok 6850 # correct SSSR count +205: ok 6851 # ring membership passed +205: ok 6852 # correct SSSR count +205: ok 6853 # ring membership passed +205: ok 6854 # correct SSSR count +205: ok 6855 # ring membership passed +205: ok 6856 # correct SSSR count +205: ok 6857 # ring membership passed +205: ok 6858 # correct SSSR count +205: ok 6859 # ring membership passed +205: ok 6860 # correct SSSR count +205: ok 6861 # ring membership passed +205: ok 6862 # correct SSSR count +205: ok 6863 # ring membership passed +205: ok 6864 # correct SSSR count +205: ok 6865 # ring membership passed +205: ok 6866 # correct SSSR count +205: ok 6867 # ring membership passed +205: ok 6868 # correct SSSR count +205: ok 6869 # ring membership passed +205: ok 6870 # correct SSSR count +205: ok 6871 # ring membership passed +205: ok 6872 # correct SSSR count +205: ok 6873 # ring membership passed +205: ok 6874 # correct SSSR count +205: ok 6875 # ring membership passed +205: ok 6876 # correct SSSR count +205: ok 6877 # ring membership passed +205: ok 6878 # correct SSSR count +205: ok 6879 # ring membership passed +205: ok 6880 # correct SSSR count +205: ok 6881 # ring membership passed +205: ok 6882 # correct SSSR count +205: ok 6883 # ring membership passed +205: ok 6884 # correct SSSR count +205: ok 6885 # ring membership passed +205: ok 6886 # correct SSSR count +205: ok 6887 # ring membership passed +205: ok 6888 # correct SSSR count +205: ok 6889 # ring membership passed +205: ok 6890 # correct ring bond data +205: ok 6891 # correct ring bond data +205: ok 6892 # correct ring bond data +205: ok 6893 # correct ring bond data +205: ok 6894 # correct ring bond data +205: ok 6895 # correct ring bond data +205: ok 6896 # correct ring bond data +205: ok 6897 # correct ring bond data +205: ok 6898 # correct ring bond data +205: ok 6899 # correct ring bond data +205: ok 6900 # correct ring bond data +205: ok 6901 # correct ring bond data +205: ok 6902 # correct ring bond data +205: ok 6903 # correct ring bond data +205: ok 6904 # SSSR size matches reference +205: ok 6905 # correct SSSR count +205: ok 6906 # ring membership passed +205: ok 6907 # correct SSSR count +205: ok 6908 # ring membership passed +205: ok 6909 # correct SSSR count +205: ok 6910 # ring membership passed +205: ok 6911 # correct SSSR count +205: ok 6912 # ring membership passed +205: ok 6913 # correct SSSR count +205: ok 6914 # ring membership passed +205: ok 6915 # correct SSSR count +205: ok 6916 # ring membership passed +205: ok 6917 # correct SSSR count +205: ok 6918 # ring membership passed +205: ok 6919 # correct SSSR count +205: ok 6920 # ring membership passed +205: ok 6921 # correct SSSR count +205: ok 6922 # ring membership passed +205: ok 6923 # correct SSSR count +205: ok 6924 # ring membership passed +205: ok 6925 # correct SSSR count +205: ok 6926 # ring membership passed +205: ok 6927 # correct SSSR count +205: ok 6928 # ring membership passed +205: ok 6929 # correct SSSR count +205: ok 6930 # ring membership passed +205: ok 6931 # correct SSSR count +205: ok 6932 # ring membership passed +205: ok 6933 # correct ring bond data +205: ok 6934 # correct ring bond data +205: ok 6935 # correct ring bond data +205: ok 6936 # correct ring bond data +205: ok 6937 # correct ring bond data +205: ok 6938 # correct ring bond data +205: ok 6939 # correct ring bond data +205: ok 6940 # correct ring bond data +205: ok 6941 # correct ring bond data +205: ok 6942 # correct ring bond data +205: ok 6943 # correct ring bond data +205: ok 6944 # correct ring bond data +205: ok 6945 # correct ring bond data +205: ok 6946 # correct ring bond data +205: ok 6947 # correct ring bond data +205: ok 6948 # correct ring bond data +205: ok 6949 # correct ring bond data +205: ok 6950 # correct ring bond data +205: ok 6951 # SSSR size matches reference +205: ok 6952 # correct SSSR count +205: ok 6953 # ring membership passed +205: ok 6954 # correct SSSR count +205: ok 6955 # ring membership passed +205: ok 6956 # correct SSSR count +205: ok 6957 # ring membership passed +205: ok 6958 # correct SSSR count +205: ok 6959 # ring membership passed +205: ok 6960 # correct SSSR count +205: ok 6961 # ring membership passed +205: ok 6962 # correct SSSR count +205: ok 6963 # ring membership passed +205: ok 6964 # correct SSSR count +205: ok 6965 # ring membership passed +205: ok 6966 # correct SSSR count +205: ok 6967 # ring membership passed +205: ok 6968 # correct SSSR count +205: ok 6969 # ring membership passed +205: ok 6970 # correct SSSR count +205: ok 6971 # ring membership passed +205: ok 6972 # correct SSSR count +205: ok 6973 # ring membership passed +205: ok 6974 # correct SSSR count +205: ok 6975 # ring membership passed +205: ok 6976 # correct SSSR count +205: ok 6977 # ring membership passed +205: ok 6978 # correct SSSR count +205: ok 6979 # ring membership passed +205: ok 6980 # correct SSSR count +205: ok 6981 # ring membership passed +205: ok 6982 # correct SSSR count +205: ok 6983 # ring membership passed +205: ok 6984 # correct SSSR count +205: ok 6985 # ring membership passed +205: ok 6986 # correct SSSR count +205: ok 6987 # ring membership passed +205: ok 6988 # correct ring bond data +205: ok 6989 # correct ring bond data +205: ok 6990 # correct ring bond data +205: ok 6991 # correct ring bond data +205: ok 6992 # correct ring bond data +205: ok 6993 # correct ring bond data +205: ok 6994 # correct ring bond data +205: ok 6995 # correct ring bond data +205: ok 6996 # correct ring bond data +205: ok 6997 # correct ring bond data +205: ok 6998 # correct ring bond data +205: ok 6999 # correct ring bond data +205: ok 7000 # correct ring bond data +205: ok 7001 # correct ring bond data +205: ok 7002 # correct ring bond data +205: ok 7003 # correct ring bond data +205: ok 7004 # correct ring bond data +205: ok 7005 # correct ring bond data +205: ok 7006 # correct ring bond data +205: ok 7007 # correct ring bond data +205: ok 7008 # correct ring bond data +205: ok 7009 # SSSR size matches reference +205: ok 7010 # correct SSSR count +205: ok 7011 # ring membership passed +205: ok 7012 # correct SSSR count +205: ok 7013 # ring membership passed +205: ok 7014 # correct SSSR count +205: ok 7015 # ring membership passed +205: ok 7016 # correct SSSR count +205: ok 7017 # ring membership passed +205: ok 7018 # correct SSSR count +205: ok 7019 # ring membership passed +205: ok 7020 # correct SSSR count +205: ok 7021 # ring membership passed +205: ok 7022 # correct SSSR count +205: ok 7023 # ring membership passed +205: ok 7024 # correct SSSR count +205: ok 7025 # ring membership passed +205: ok 7026 # correct SSSR count +205: ok 7027 # ring membership passed +205: ok 7028 # correct SSSR count +205: ok 7029 # ring membership passed +205: ok 7030 # correct SSSR count +205: ok 7031 # ring membership passed +205: ok 7032 # correct SSSR count +205: ok 7033 # ring membership passed +205: ok 7034 # correct SSSR count +205: ok 7035 # ring membership passed +205: ok 7036 # correct SSSR count +205: ok 7037 # ring membership passed +205: ok 7038 # correct SSSR count +205: ok 7039 # ring membership passed +205: ok 7040 # correct SSSR count +205: ok 7041 # ring membership passed +205: ok 7042 # correct SSSR count +205: ok 7043 # ring membership passed +205: ok 7044 # correct SSSR count +205: ok 7045 # ring membership passed +205: ok 7046 # correct SSSR count +205: ok 7047 # ring membership passed +205: ok 7048 # correct SSSR count +205: ok 7049 # ring membership passed +205: ok 7050 # correct ring bond data +205: ok 7051 # correct ring bond data +205: ok 7052 # correct ring bond data +205: ok 7053 # correct ring bond data +205: ok 7054 # correct ring bond data +205: ok 7055 # correct ring bond data +205: ok 7056 # correct ring bond data +205: ok 7057 # correct ring bond data +205: ok 7058 # correct ring bond data +205: ok 7059 # correct ring bond data +205: ok 7060 # correct ring bond data +205: ok 7061 # correct ring bond data +205: ok 7062 # correct ring bond data +205: ok 7063 # correct ring bond data +205: ok 7064 # correct ring bond data +205: ok 7065 # correct ring bond data +205: ok 7066 # correct ring bond data +205: ok 7067 # correct ring bond data +205: ok 7068 # correct ring bond data +205: ok 7069 # correct ring bond data +205: ok 7070 # correct ring bond data +205: ok 7071 # correct ring bond data +205: ok 7072 # correct ring bond data +205: ok 7073 # SSSR size matches reference +205: ok 7074 # correct SSSR count +205: ok 7075 # ring membership passed +205: ok 7076 # correct SSSR count +205: ok 7077 # ring membership passed +205: ok 7078 # correct SSSR count +205: ok 7079 # ring membership passed +205: ok 7080 # correct SSSR count +205: ok 7081 # ring membership passed +205: ok 7082 # correct SSSR count +205: ok 7083 # ring membership passed +205: ok 7084 # correct SSSR count +205: ok 7085 # ring membership passed +205: ok 7086 # correct SSSR count +205: ok 7087 # ring membership passed +205: ok 7088 # correct SSSR count +205: ok 7089 # ring membership passed +205: ok 7090 # correct SSSR count +205: ok 7091 # ring membership passed +205: ok 7092 # correct SSSR count +205: ok 7093 # ring membership passed +205: ok 7094 # correct SSSR count +205: ok 7095 # ring membership passed +205: ok 7096 # correct SSSR count +205: ok 7097 # ring membership passed +205: ok 7098 # correct SSSR count +205: ok 7099 # ring membership passed +205: ok 7100 # correct SSSR count +205: ok 7101 # ring membership passed +205: ok 7102 # correct SSSR count +205: ok 7103 # ring membership passed +205: ok 7104 # correct SSSR count +205: ok 7105 # ring membership passed +205: ok 7106 # correct SSSR count +205: ok 7107 # ring membership passed +205: ok 7108 # correct SSSR count +205: ok 7109 # ring membership passed +205: ok 7110 # correct SSSR count +205: ok 7111 # ring membership passed +205: ok 7112 # correct SSSR count +205: ok 7113 # ring membership passed +205: ok 7114 # correct ring bond data +205: ok 7115 # correct ring bond data +205: ok 7116 # correct ring bond data +205: ok 7117 # correct ring bond data +205: ok 7118 # correct ring bond data +205: ok 7119 # correct ring bond data +205: ok 7120 # correct ring bond data +205: ok 7121 # correct ring bond data +205: ok 7122 # correct ring bond data +205: ok 7123 # correct ring bond data +205: ok 7124 # correct ring bond data +205: ok 7125 # SSSR size matches reference +205: ok 7126 # correct SSSR count +205: ok 7127 # ring membership passed +205: ok 7128 # correct SSSR count +205: ok 7129 # ring membership passed +205: ok 7130 # correct SSSR count +205: ok 7131 # ring membership passed +205: ok 7132 # correct SSSR count +205: ok 7133 # ring membership passed +205: ok 7134 # correct SSSR count +205: ok 7135 # ring membership passed +205: ok 7136 # correct SSSR count +205: ok 7137 # ring membership passed +205: ok 7138 # correct SSSR count +205: ok 7139 # ring membership passed +205: ok 7140 # correct SSSR count +205: ok 7141 # ring membership passed +205: ok 7142 # correct SSSR count +205: ok 7143 # ring membership passed +205: ok 7144 # correct SSSR count +205: ok 7145 # ring membership 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ring bond data +205: ok 7172 # correct ring bond data +205: ok 7173 # correct ring bond data +205: ok 7174 # correct ring bond data +205: ok 7175 # correct ring bond data +205: ok 7176 # correct ring bond data +205: ok 7177 # correct ring bond data +205: ok 7178 # correct ring bond data +205: ok 7179 # correct ring bond data +205: ok 7180 # SSSR size matches reference +205: ok 7181 # correct SSSR count +205: ok 7182 # ring membership passed +205: ok 7183 # correct SSSR count +205: ok 7184 # ring membership passed +205: ok 7185 # correct SSSR count +205: ok 7186 # ring membership passed +205: ok 7187 # correct SSSR count +205: ok 7188 # ring membership passed +205: ok 7189 # correct SSSR count +205: ok 7190 # ring membership passed +205: ok 7191 # correct SSSR count +205: ok 7192 # ring membership passed +205: ok 7193 # correct SSSR count +205: ok 7194 # ring membership passed +205: ok 7195 # correct SSSR count +205: ok 7196 # ring membership passed +205: ok 7197 # correct SSSR count 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ring bond data +205: ok 7278 # correct ring bond data +205: ok 7279 # correct ring bond data +205: ok 7280 # correct ring bond data +205: ok 7281 # correct ring bond data +205: ok 7282 # correct ring bond data +205: ok 7283 # correct ring bond data +205: ok 7284 # correct ring bond data +205: ok 7285 # correct ring bond data +205: ok 7286 # correct ring bond data +205: ok 7287 # correct ring bond data +205: ok 7288 # correct ring bond data +205: ok 7289 # correct ring bond data +205: ok 7290 # correct ring bond data +205: ok 7291 # SSSR size matches reference +205: ok 7292 # correct SSSR count +205: ok 7293 # ring membership passed +205: ok 7294 # correct SSSR count +205: ok 7295 # ring membership passed +205: ok 7296 # correct SSSR count +205: ok 7297 # ring membership passed +205: ok 7298 # correct SSSR count +205: ok 7299 # ring membership passed +205: ok 7300 # correct SSSR count +205: ok 7301 # ring membership passed +205: ok 7302 # correct SSSR count +205: ok 7303 # ring membership passed +205: ok 7304 # correct SSSR count +205: ok 7305 # ring membership passed +205: ok 7306 # correct SSSR count +205: ok 7307 # ring membership passed +205: ok 7308 # correct SSSR count +205: ok 7309 # ring membership passed +205: ok 7310 # correct SSSR count +205: ok 7311 # ring membership passed +205: ok 7312 # correct SSSR count +205: ok 7313 # ring membership passed +205: ok 7314 # correct SSSR count +205: ok 7315 # ring membership passed +205: ok 7316 # correct SSSR count +205: ok 7317 # ring membership passed +205: ok 7318 # correct SSSR count +205: ok 7319 # ring membership passed +205: ok 7320 # correct SSSR count +205: ok 7321 # ring membership passed +205: ok 7322 # correct SSSR count +205: ok 7323 # ring membership passed +205: ok 7324 # correct SSSR count +205: ok 7325 # ring membership passed +205: ok 7326 # correct SSSR count +205: ok 7327 # ring membership passed +205: ok 7328 # correct SSSR count +205: ok 7329 # ring membership passed +205: ok 7330 # correct SSSR count +205: ok 7331 # ring membership passed +205: ok 7332 # correct ring bond data +205: ok 7333 # correct ring bond data +205: ok 7334 # correct ring bond data +205: ok 7335 # correct ring bond data +205: ok 7336 # correct ring bond data +205: ok 7337 # correct ring bond data +205: ok 7338 # correct ring bond data +205: ok 7339 # correct ring bond data +205: ok 7340 # correct ring bond data +205: ok 7341 # correct ring bond data +205: ok 7342 # correct ring bond data +205: ok 7343 # correct ring bond data +205: ok 7344 # correct ring bond data +205: ok 7345 # SSSR size matches reference +205: ok 7346 # correct SSSR count +205: ok 7347 # ring membership passed +205: ok 7348 # correct SSSR count +205: ok 7349 # ring membership passed +205: ok 7350 # correct SSSR count +205: ok 7351 # ring membership passed +205: ok 7352 # correct SSSR count +205: ok 7353 # ring membership passed +205: ok 7354 # correct SSSR count +205: ok 7355 # ring membership passed +205: ok 7356 # 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+205: ok 7383 # correct ring bond data +205: ok 7384 # correct ring bond data +205: ok 7385 # correct ring bond data +205: ok 7386 # correct ring bond data +205: ok 7387 # correct ring bond data +205: ok 7388 # correct ring bond data +205: ok 7389 # correct ring bond data +205: ok 7390 # correct ring bond data +205: ok 7391 # correct ring bond data +205: ok 7392 # correct ring bond data +205: ok 7393 # correct ring bond data +205: ok 7394 # correct ring bond data +205: ok 7395 # correct ring bond data +205: ok 7396 # correct ring bond data +205: ok 7397 # correct ring bond data +205: ok 7398 # correct ring bond data +205: ok 7399 # correct ring bond data +205: ok 7400 # correct ring bond data +205: ok 7401 # SSSR size matches reference +205: ok 7402 # correct SSSR count +205: ok 7403 # ring membership passed +205: ok 7404 # correct SSSR count +205: ok 7405 # ring membership passed +205: ok 7406 # correct SSSR count +205: ok 7407 # ring membership passed +205: ok 7408 # correct SSSR count +205: ok 7409 # ring membership passed +205: ok 7410 # correct SSSR count +205: ok 7411 # ring membership passed +205: ok 7412 # correct SSSR count +205: ok 7413 # ring membership passed +205: ok 7414 # correct SSSR count +205: ok 7415 # ring membership passed +205: ok 7416 # correct SSSR count +205: ok 7417 # ring membership passed +205: ok 7418 # correct SSSR count +205: ok 7419 # ring membership passed +205: ok 7420 # correct SSSR count +205: ok 7421 # ring membership passed +205: ok 7422 # correct SSSR count +205: ok 7423 # ring membership passed +205: ok 7424 # correct SSSR count +205: ok 7425 # ring membership passed +205: ok 7426 # correct SSSR count +205: ok 7427 # ring membership passed +205: ok 7428 # correct SSSR count +205: ok 7429 # ring membership passed +205: ok 7430 # correct SSSR count +205: ok 7431 # ring membership passed +205: ok 7432 # correct SSSR count +205: ok 7433 # ring membership passed +205: ok 7434 # correct SSSR count +205: ok 7435 # ring membership 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correct ring bond data +205: ok 7463 # correct ring bond data +205: ok 7464 # correct ring bond data +205: ok 7465 # correct ring bond data +205: ok 7466 # correct ring bond data +205: ok 7467 # correct ring bond data +205: ok 7468 # correct ring bond data +205: ok 7469 # correct ring bond data +205: ok 7470 # correct ring bond data +205: ok 7471 # correct ring bond data +205: ok 7472 # correct ring bond data +205: ok 7473 # correct ring bond data +205: ok 7474 # correct ring bond data +205: ok 7475 # correct ring bond data +205: ok 7476 # correct ring bond data +205: ok 7477 # correct ring bond data +205: ok 7478 # correct ring bond data +205: ok 7479 # correct ring bond data +205: ok 7480 # correct ring bond data +205: ok 7481 # SSSR size matches reference +205: ok 7482 # correct SSSR count +205: ok 7483 # ring membership passed +205: ok 7484 # correct SSSR count +205: ok 7485 # ring membership passed +205: ok 7486 # correct SSSR count +205: ok 7487 # ring membership passed +205: ok 7488 # correct SSSR count +205: ok 7489 # ring membership passed +205: ok 7490 # correct SSSR count +205: ok 7491 # ring membership passed +205: ok 7492 # correct SSSR count +205: ok 7493 # ring membership passed +205: ok 7494 # correct SSSR count +205: ok 7495 # ring membership passed +205: ok 7496 # correct SSSR count +205: ok 7497 # ring membership passed +205: ok 7498 # correct SSSR count +205: ok 7499 # ring membership passed +205: ok 7500 # correct SSSR count +205: ok 7501 # ring membership passed +205: ok 7502 # correct SSSR count +205: ok 7503 # ring membership passed +205: ok 7504 # correct SSSR count +205: ok 7505 # ring membership passed +205: ok 7506 # correct SSSR count +205: ok 7507 # ring membership passed +205: ok 7508 # correct SSSR count +205: ok 7509 # ring membership passed +205: ok 7510 # correct SSSR count +205: ok 7511 # ring membership passed +205: ok 7512 # correct SSSR count +205: ok 7513 # ring membership passed +205: ok 7514 # correct SSSR count +205: ok 7515 # ring membership passed +205: ok 7516 # correct SSSR count +205: ok 7517 # ring membership passed +205: ok 7518 # correct SSSR count +205: ok 7519 # ring membership passed +205: ok 7520 # correct SSSR count +205: ok 7521 # ring membership passed +205: ok 7522 # correct SSSR count +205: ok 7523 # ring membership passed +205: ok 7524 # correct SSSR count +205: ok 7525 # ring membership passed +205: ok 7526 # correct SSSR count +205: ok 7527 # ring membership passed +205: ok 7528 # correct ring bond data +205: ok 7529 # correct ring bond data +205: ok 7530 # correct ring bond data +205: ok 7531 # correct ring bond data +205: ok 7532 # correct ring bond data +205: ok 7533 # correct ring bond data +205: ok 7534 # correct ring bond data +205: ok 7535 # correct ring bond data +205: ok 7536 # correct ring bond data +205: ok 7537 # correct ring bond data +205: ok 7538 # correct ring bond data +205: ok 7539 # correct ring bond data +205: ok 7540 # correct ring bond data +205: ok 7541 # correct ring bond data +205: ok 7542 # correct ring bond data +205: ok 7543 # SSSR size matches reference +205: ok 7544 # correct SSSR count +205: ok 7545 # ring membership passed +205: ok 7546 # correct SSSR count +205: ok 7547 # ring membership passed +205: ok 7548 # correct SSSR count +205: ok 7549 # ring membership passed +205: ok 7550 # correct SSSR count +205: ok 7551 # ring membership passed +205: ok 7552 # correct SSSR count +205: ok 7553 # ring membership passed +205: ok 7554 # correct SSSR count +205: ok 7555 # ring membership passed +205: ok 7556 # correct SSSR count +205: ok 7557 # ring membership passed +205: ok 7558 # correct SSSR count +205: ok 7559 # ring membership passed +205: ok 7560 # correct SSSR count +205: ok 7561 # ring membership passed +205: ok 7562 # correct SSSR count +205: ok 7563 # ring membership passed +205: ok 7564 # correct SSSR count +205: ok 7565 # ring membership passed +205: ok 7566 # correct SSSR count +205: ok 7567 # ring membership passed +205: ok 7568 # correct SSSR count +205: ok 7569 # ring membership passed +205: ok 7570 # correct SSSR count +205: ok 7571 # ring membership passed +205: ok 7572 # correct ring bond data +205: ok 7573 # correct ring bond data +205: ok 7574 # correct ring bond data +205: ok 7575 # correct ring bond data +205: ok 7576 # correct ring bond data +205: ok 7577 # correct ring bond data +205: ok 7578 # correct ring bond data +205: ok 7579 # correct ring bond data +205: ok 7580 # correct ring bond data +205: ok 7581 # correct ring bond data +205: ok 7582 # correct ring bond data +205: ok 7583 # correct ring bond data +205: ok 7584 # correct ring bond data +205: ok 7585 # SSSR size matches reference +205: ok 7586 # correct SSSR count +205: ok 7587 # ring membership passed +205: ok 7588 # correct SSSR count +205: ok 7589 # ring membership passed +205: ok 7590 # correct SSSR count +205: ok 7591 # ring membership passed +205: ok 7592 # correct SSSR count +205: ok 7593 # ring membership passed +205: ok 7594 # correct SSSR count +205: ok 7595 # ring membership passed +205: ok 7596 # correct SSSR count +205: ok 7597 # ring membership passed +205: ok 7598 # correct SSSR count +205: ok 7599 # ring membership passed +205: ok 7600 # correct SSSR count +205: ok 7601 # ring membership passed +205: ok 7602 # correct SSSR count +205: ok 7603 # ring membership passed +205: ok 7604 # correct SSSR count +205: ok 7605 # ring membership passed +205: ok 7606 # correct SSSR count +205: ok 7607 # ring membership passed +205: ok 7608 # correct SSSR count +205: ok 7609 # ring membership passed +205: ok 7610 # correct SSSR count +205: ok 7611 # ring membership passed +205: ok 7612 # correct SSSR count +205: ok 7613 # ring membership passed +205: ok 7614 # correct ring bond data +205: ok 7615 # correct ring bond data +205: ok 7616 # correct ring bond data +205: ok 7617 # correct ring bond data +205: ok 7618 # correct ring bond data +205: ok 7619 # correct ring bond data +205: ok 7620 # correct ring bond data +205: ok 7621 # correct ring bond data +205: ok 7622 # correct ring bond data +205: ok 7623 # correct ring bond data +205: ok 7624 # correct ring bond data +205: ok 7625 # correct ring bond data +205: ok 7626 # correct ring bond data +205: ok 7627 # correct ring bond data +205: ok 7628 # correct ring bond data +205: ok 7629 # correct ring bond data +205: ok 7630 # correct ring bond data +205: ok 7631 # correct ring bond data +205: ok 7632 # correct ring bond data +205: ok 7633 # correct ring bond data +205: ok 7634 # correct ring bond data +205: ok 7635 # correct ring bond data +205: ok 7636 # correct ring bond data +205: ok 7637 # correct ring bond data +205: ok 7638 # correct ring bond data +205: ok 7639 # correct ring bond data +205: ok 7640 # correct ring bond data +205: ok 7641 # correct ring bond data +205: ok 7642 # correct ring bond data +205: ok 7643 # correct ring bond data +205: ok 7644 # correct ring bond data +205: ok 7645 # correct ring bond data +205: ok 7646 # correct ring bond data +205: ok 7647 # SSSR size matches reference +205: ok 7648 # correct SSSR count +205: ok 7649 # ring membership passed +205: ok 7650 # correct SSSR count +205: ok 7651 # ring membership passed +205: ok 7652 # correct SSSR count +205: ok 7653 # ring membership passed +205: ok 7654 # correct SSSR count +205: ok 7655 # ring membership passed +205: ok 7656 # correct SSSR count +205: ok 7657 # ring membership passed +205: ok 7658 # correct SSSR count +205: ok 7659 # ring membership passed +205: ok 7660 # correct SSSR count +205: ok 7661 # ring membership passed +205: ok 7662 # correct SSSR count +205: ok 7663 # ring membership passed +205: ok 7664 # correct SSSR count +205: ok 7665 # ring membership passed +205: ok 7666 # correct SSSR count +205: ok 7667 # ring membership passed +205: ok 7668 # correct SSSR count +205: ok 7669 # ring membership passed +205: ok 7670 # correct SSSR count +205: ok 7671 # ring membership passed +205: ok 7672 # correct SSSR count +205: ok 7673 # ring membership passed +205: ok 7674 # correct SSSR count +205: ok 7675 # ring membership passed +205: ok 7676 # correct SSSR count +205: ok 7677 # ring membership passed +205: ok 7678 # correct SSSR count +205: ok 7679 # ring membership passed +205: ok 7680 # correct SSSR count +205: ok 7681 # ring membership passed +205: ok 7682 # correct SSSR count +205: ok 7683 # ring membership passed +205: ok 7684 # correct SSSR count +205: ok 7685 # ring membership passed +205: ok 7686 # correct SSSR count +205: ok 7687 # ring membership passed +205: ok 7688 # correct SSSR count +205: ok 7689 # ring membership passed +205: ok 7690 # correct SSSR count +205: ok 7691 # ring membership passed +205: ok 7692 # correct SSSR count +205: ok 7693 # ring membership passed +205: ok 7694 # correct SSSR count +205: ok 7695 # ring membership passed +205: ok 7696 # correct SSSR count +205: ok 7697 # ring membership passed +205: ok 7698 # correct SSSR count +205: ok 7699 # ring membership passed +205: ok 7700 # correct SSSR count +205: ok 7701 # ring membership passed +205: ok 7702 # correct SSSR count +205: ok 7703 # ring membership passed +205: ok 7704 # correct SSSR count +205: ok 7705 # ring membership passed +205: ok 7706 # correct SSSR count +205: ok 7707 # ring membership passed +205: ok 7708 # correct ring bond data +205: ok 7709 # correct ring bond data +205: ok 7710 # correct ring bond data +205: ok 7711 # correct ring bond data +205: ok 7712 # correct ring bond data +205: ok 7713 # correct ring bond data +205: ok 7714 # correct ring bond data +205: ok 7715 # correct ring bond data +205: ok 7716 # correct ring bond data +205: ok 7717 # correct ring bond data +205: ok 7718 # correct ring bond data +205: ok 7719 # correct ring bond data +205: ok 7720 # correct ring bond data +205: ok 7721 # correct ring bond data +205: ok 7722 # correct ring bond data +205: ok 7723 # correct ring bond data +205: ok 7724 # correct ring bond data +205: ok 7725 # correct ring bond data +205: ok 7726 # correct ring bond data +205: ok 7727 # correct ring bond data +205: ok 7728 # correct ring bond data +205: ok 7729 # SSSR size matches reference +205: ok 7730 # correct SSSR count +205: ok 7731 # ring membership passed +205: ok 7732 # correct SSSR count +205: ok 7733 # ring membership passed +205: ok 7734 # correct SSSR count +205: ok 7735 # ring membership passed +205: ok 7736 # correct SSSR count +205: ok 7737 # ring membership passed +205: ok 7738 # correct SSSR count +205: ok 7739 # ring membership passed +205: ok 7740 # correct SSSR count +205: ok 7741 # ring membership passed +205: ok 7742 # correct SSSR count +205: ok 7743 # ring membership passed +205: ok 7744 # correct SSSR count +205: ok 7745 # ring membership passed +205: ok 7746 # correct SSSR count +205: ok 7747 # ring membership passed +205: ok 7748 # correct SSSR count +205: ok 7749 # ring membership passed +205: ok 7750 # correct SSSR count +205: ok 7751 # ring membership passed +205: ok 7752 # correct SSSR count +205: ok 7753 # ring membership passed +205: ok 7754 # correct SSSR count +205: ok 7755 # ring membership passed +205: ok 7756 # correct SSSR count +205: ok 7757 # ring membership passed +205: ok 7758 # correct SSSR count +205: ok 7759 # ring membership passed +205: ok 7760 # correct SSSR count +205: ok 7761 # ring membership passed +205: ok 7762 # correct SSSR count +205: ok 7763 # ring membership passed +205: ok 7764 # correct SSSR count +205: ok 7765 # ring membership passed +205: ok 7766 # correct SSSR count +205: ok 7767 # ring membership passed +205: ok 7768 # correct SSSR count +205: ok 7769 # ring membership passed +205: ok 7770 # correct ring bond data +205: ok 7771 # correct ring bond data +205: ok 7772 # correct ring bond data +205: ok 7773 # correct ring bond data +205: ok 7774 # correct ring bond data +205: ok 7775 # correct ring bond data +205: ok 7776 # correct ring bond data +205: ok 7777 # correct ring bond data +205: ok 7778 # correct ring bond data +205: ok 7779 # correct ring bond data +205: ok 7780 # correct ring bond data +205: ok 7781 # correct ring bond data +205: ok 7782 # correct ring bond data +205: ok 7783 # correct ring bond data +205: ok 7784 # correct ring bond data +205: ok 7785 # correct ring bond data +205: ok 7786 # correct ring bond data +205: ok 7787 # correct ring bond data +205: ok 7788 # correct ring bond data +205: ok 7789 # correct ring bond data +205: ok 7790 # correct ring bond data +205: ok 7791 # correct ring bond data +205: ok 7792 # correct ring bond data +205: ok 7793 # correct ring bond data +205: ok 7794 # correct ring bond data +205: ok 7795 # correct ring bond data +205: ok 7796 # correct ring bond data +205: ok 7797 # SSSR size matches reference +205: ok 7798 # correct SSSR count +205: ok 7799 # ring membership passed +205: ok 7800 # correct SSSR count +205: ok 7801 # ring membership passed +205: ok 7802 # correct SSSR count +205: ok 7803 # ring membership passed +205: ok 7804 # correct SSSR count +205: ok 7805 # ring membership passed +205: ok 7806 # correct SSSR count +205: ok 7807 # ring membership passed +205: ok 7808 # correct SSSR count +205: ok 7809 # ring membership passed +205: ok 7810 # correct SSSR count +205: ok 7811 # ring membership passed +205: ok 7812 # correct SSSR count +205: ok 7813 # ring membership passed +205: ok 7814 # correct SSSR count +205: ok 7815 # ring membership passed +205: ok 7816 # correct SSSR count +205: ok 7817 # ring membership passed +205: ok 7818 # correct SSSR count +205: ok 7819 # ring membership passed +205: ok 7820 # correct SSSR count +205: ok 7821 # ring membership passed +205: ok 7822 # correct SSSR count +205: ok 7823 # ring membership passed +205: ok 7824 # correct SSSR count +205: ok 7825 # ring membership passed +205: ok 7826 # correct SSSR count +205: ok 7827 # ring membership passed +205: ok 7828 # correct SSSR count +205: ok 7829 # ring membership passed +205: ok 7830 # correct SSSR count +205: ok 7831 # ring membership passed +205: ok 7832 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data +205: ok 7859 # correct ring bond data +205: ok 7860 # correct ring bond data +205: ok 7861 # correct ring bond data +205: ok 7862 # correct ring bond data +205: ok 7863 # correct ring bond data +205: ok 7864 # correct ring bond data +205: ok 7865 # correct ring bond data +205: ok 7866 # correct ring bond data +205: ok 7867 # correct ring bond data +205: ok 7868 # correct ring bond data +205: ok 7869 # correct ring bond data +205: ok 7870 # correct ring bond data +205: ok 7871 # correct ring bond data +205: ok 7872 # correct ring bond data +205: ok 7873 # correct ring bond data +205: ok 7874 # correct ring bond data +205: ok 7875 # SSSR size matches reference +205: ok 7876 # correct SSSR count +205: ok 7877 # ring membership passed +205: ok 7878 # correct SSSR count +205: ok 7879 # ring membership passed +205: ok 7880 # correct SSSR count +205: ok 7881 # ring membership passed +205: ok 7882 # correct SSSR count +205: ok 7883 # ring membership passed +205: ok 7884 # correct SSSR 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correct ring bond data +205: ok 8044 # correct ring bond data +205: ok 8045 # SSSR size matches reference +205: ok 8046 # correct SSSR count +205: ok 8047 # ring membership passed +205: ok 8048 # correct SSSR count +205: ok 8049 # ring membership passed +205: ok 8050 # correct SSSR count +205: ok 8051 # ring membership passed +205: ok 8052 # correct SSSR count +205: ok 8053 # ring membership passed +205: ok 8054 # correct SSSR count +205: ok 8055 # ring membership passed +205: ok 8056 # correct SSSR count +205: ok 8057 # ring membership passed +205: ok 8058 # correct SSSR count +205: ok 8059 # ring membership passed +205: ok 8060 # correct SSSR count +205: ok 8061 # ring membership passed +205: ok 8062 # correct SSSR count +205: ok 8063 # ring membership passed +205: ok 8064 # correct SSSR count +205: ok 8065 # ring membership passed +205: ok 8066 # correct SSSR count +205: ok 8067 # ring membership passed +205: ok 8068 # correct SSSR count +205: ok 8069 # ring membership passed +205: 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+205: ok 8097 # correct ring bond data +205: ok 8098 # correct ring bond data +205: ok 8099 # correct ring bond data +205: ok 8100 # correct ring bond data +205: ok 8101 # correct ring bond data +205: ok 8102 # correct ring bond data +205: ok 8103 # correct ring bond data +205: ok 8104 # correct ring bond data +205: ok 8105 # correct ring bond data +205: ok 8106 # correct ring bond data +205: ok 8107 # correct ring bond data +205: ok 8108 # correct ring bond data +205: ok 8109 # correct ring bond data +205: ok 8110 # correct ring bond data +205: ok 8111 # correct ring bond data +205: ok 8112 # correct ring bond data +205: ok 8113 # correct ring bond data +205: ok 8114 # correct ring bond data +205: ok 8115 # correct ring bond data +205: ok 8116 # correct ring bond data +205: ok 8117 # correct ring bond data +205: ok 8118 # correct ring bond data +205: ok 8119 # correct ring bond data +205: ok 8120 # SSSR size matches reference +205: ok 8121 # correct SSSR count +205: ok 8122 # ring 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correct SSSR count +205: ok 8150 # ring membership passed +205: ok 8151 # correct SSSR count +205: ok 8152 # ring membership passed +205: ok 8153 # correct SSSR count +205: ok 8154 # ring membership passed +205: ok 8155 # correct SSSR count +205: ok 8156 # ring membership passed +205: ok 8157 # correct SSSR count +205: ok 8158 # ring membership passed +205: ok 8159 # correct SSSR count +205: ok 8160 # ring membership passed +205: ok 8161 # correct SSSR count +205: ok 8162 # ring membership passed +205: ok 8163 # correct SSSR count +205: ok 8164 # ring membership passed +205: ok 8165 # correct SSSR count +205: ok 8166 # ring membership passed +205: ok 8167 # correct SSSR count +205: ok 8168 # ring membership passed +205: ok 8169 # correct SSSR count +205: ok 8170 # ring membership passed +205: ok 8171 # correct ring bond data +205: ok 8172 # correct ring bond data +205: ok 8173 # correct ring bond data +205: ok 8174 # correct ring bond data +205: ok 8175 # correct ring bond data +205: ok 8176 # correct ring bond data +205: ok 8177 # correct ring bond data +205: ok 8178 # correct ring bond data +205: ok 8179 # correct ring bond data +205: ok 8180 # correct ring bond data +205: ok 8181 # correct ring bond data +205: ok 8182 # correct ring bond data +205: ok 8183 # correct ring bond data +205: ok 8184 # correct ring bond data +205: ok 8185 # correct ring bond data +205: ok 8186 # correct ring bond data +205: ok 8187 # correct ring bond data +205: ok 8188 # correct ring bond data +205: ok 8189 # correct ring bond data +205: ok 8190 # correct ring bond data +205: ok 8191 # correct ring bond data +205: ok 8192 # correct ring bond data +205: ok 8193 # correct ring bond data +205: ok 8194 # correct ring bond data +205: ok 8195 # SSSR size matches reference +205: ok 8196 # correct SSSR count +205: ok 8197 # ring membership passed +205: ok 8198 # correct SSSR count +205: ok 8199 # ring membership passed +205: ok 8200 # correct SSSR count +205: ok 8201 # ring membership passed 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+205: ok 8229 # ring membership passed +205: ok 8230 # correct SSSR count +205: ok 8231 # ring membership passed +205: ok 8232 # correct SSSR count +205: ok 8233 # ring membership passed +205: ok 8234 # correct SSSR count +205: ok 8235 # ring membership passed +205: ok 8236 # correct SSSR count +205: ok 8237 # ring membership passed +205: ok 8238 # correct SSSR count +205: ok 8239 # ring membership passed +205: ok 8240 # correct SSSR count +205: ok 8241 # ring membership passed +205: ok 8242 # correct ring bond data +205: ok 8243 # correct ring bond data +205: ok 8244 # correct ring bond data +205: ok 8245 # correct ring bond data +205: ok 8246 # correct ring bond data +205: ok 8247 # correct ring bond data +205: ok 8248 # correct ring bond data +205: ok 8249 # correct ring bond data +205: ok 8250 # correct ring bond data +205: ok 8251 # correct ring bond data +205: ok 8252 # correct ring bond data +205: ok 8253 # correct ring bond data +205: ok 8254 # correct ring bond data +205: ok 8255 # correct ring bond data +205: ok 8256 # correct ring bond data +205: ok 8257 # correct ring bond data +205: ok 8258 # correct ring bond data +205: ok 8259 # correct ring bond data +205: ok 8260 # correct ring bond data +205: ok 8261 # SSSR size matches reference +205: ok 8262 # correct SSSR count +205: ok 8263 # ring membership passed +205: ok 8264 # correct SSSR count +205: ok 8265 # ring membership passed +205: ok 8266 # correct SSSR count +205: ok 8267 # ring membership passed +205: ok 8268 # correct SSSR count +205: ok 8269 # ring membership passed +205: ok 8270 # correct SSSR count +205: ok 8271 # ring membership passed +205: ok 8272 # correct SSSR count +205: ok 8273 # ring membership passed +205: ok 8274 # correct SSSR count +205: ok 8275 # ring membership passed +205: ok 8276 # correct SSSR count +205: ok 8277 # ring membership passed +205: ok 8278 # correct SSSR count +205: ok 8279 # ring membership passed +205: ok 8280 # correct SSSR count +205: ok 8281 # ring membership passed +205: ok 8282 # correct SSSR count +205: ok 8283 # ring membership passed +205: ok 8284 # correct SSSR count +205: ok 8285 # ring membership passed +205: ok 8286 # correct SSSR count +205: ok 8287 # ring membership passed +205: ok 8288 # correct SSSR count +205: ok 8289 # ring membership passed +205: ok 8290 # correct SSSR count +205: ok 8291 # ring membership passed +205: ok 8292 # correct SSSR count +205: ok 8293 # ring membership passed +205: ok 8294 # correct SSSR count +205: ok 8295 # ring membership passed +205: ok 8296 # correct SSSR count +205: ok 8297 # ring membership passed +205: ok 8298 # correct ring bond data +205: ok 8299 # correct ring bond data +205: ok 8300 # correct ring bond data +205: ok 8301 # correct ring bond data +205: ok 8302 # correct ring bond data +205: ok 8303 # correct ring bond data +205: ok 8304 # correct ring bond data +205: ok 8305 # correct ring bond data +205: ok 8306 # correct ring bond data +205: ok 8307 # correct ring bond data +205: ok 8308 # correct ring bond data +205: ok 8309 # correct ring bond data +205: ok 8310 # correct ring bond data +205: ok 8311 # correct ring bond data +205: ok 8312 # correct ring bond data +205: ok 8313 # correct ring bond data +205: ok 8314 # correct ring bond data +205: ok 8315 # correct ring bond data +205: ok 8316 # correct ring bond data +205: ok 8317 # SSSR size matches reference +205: ok 8318 # correct SSSR count +205: ok 8319 # ring membership passed +205: ok 8320 # correct SSSR count +205: ok 8321 # ring membership passed +205: ok 8322 # correct SSSR count +205: ok 8323 # ring membership passed +205: ok 8324 # correct SSSR count +205: ok 8325 # ring membership passed +205: ok 8326 # correct SSSR count +205: ok 8327 # ring membership passed +205: ok 8328 # correct SSSR count +205: ok 8329 # ring membership passed +205: ok 8330 # correct SSSR count +205: ok 8331 # ring membership passed +205: ok 8332 # correct SSSR count +205: ok 8333 # ring membership passed +205: ok 8334 # correct SSSR count +205: ok 8335 # ring membership passed +205: ok 8336 # correct SSSR count +205: ok 8337 # ring membership passed +205: ok 8338 # correct SSSR count +205: ok 8339 # ring membership passed +205: ok 8340 # correct SSSR count +205: ok 8341 # ring membership passed +205: ok 8342 # correct SSSR count +205: ok 8343 # ring membership passed +205: ok 8344 # correct SSSR count +205: ok 8345 # ring membership passed +205: ok 8346 # correct SSSR count +205: ok 8347 # ring membership passed +205: ok 8348 # correct SSSR count +205: ok 8349 # ring membership passed +205: ok 8350 # correct SSSR count +205: ok 8351 # ring membership passed +205: ok 8352 # correct SSSR count +205: ok 8353 # ring membership passed +205: ok 8354 # correct ring bond data +205: ok 8355 # correct ring bond data +205: ok 8356 # correct ring bond data +205: ok 8357 # correct ring bond data +205: ok 8358 # correct ring bond data +205: ok 8359 # correct ring bond data +205: ok 8360 # correct ring bond data 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8704 # correct ring bond data +205: ok 8705 # correct ring bond data +205: ok 8706 # correct ring bond data +205: ok 8707 # correct ring bond data +205: ok 8708 # correct ring bond data +205: ok 8709 # correct ring bond data +205: ok 8710 # correct ring bond data +205: ok 8711 # correct ring bond data +205: ok 8712 # correct ring bond data +205: ok 8713 # correct ring bond data +205: ok 8714 # correct ring bond data +205: ok 8715 # correct ring bond data +205: ok 8716 # correct ring bond data +205: ok 8717 # correct ring bond data +205: ok 8718 # correct ring bond data +205: ok 8719 # correct ring bond data +205: ok 8720 # correct ring bond data +205: ok 8721 # correct ring bond data +205: ok 8722 # correct ring bond data +205: ok 8723 # correct ring bond data +205: ok 8724 # SSSR size matches reference +205: ok 8725 # correct SSSR count +205: ok 8726 # ring membership passed +205: ok 8727 # correct SSSR count +205: ok 8728 # ring membership passed +205: ok 8729 # correct SSSR count 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data +205: ok 8810 # correct ring bond data +205: ok 8811 # correct ring bond data +205: ok 8812 # correct ring bond data +205: ok 8813 # correct ring bond data +205: ok 8814 # correct ring bond data +205: ok 8815 # correct ring bond data +205: ok 8816 # correct ring bond data +205: ok 8817 # correct ring bond data +205: ok 8818 # correct ring bond data +205: ok 8819 # correct ring bond data +205: ok 8820 # SSSR size matches reference +205: ok 8821 # correct SSSR count +205: ok 8822 # ring membership passed +205: ok 8823 # correct SSSR count +205: ok 8824 # ring membership passed +205: ok 8825 # correct SSSR count +205: ok 8826 # ring membership passed +205: ok 8827 # correct SSSR count +205: ok 8828 # ring membership passed +205: ok 8829 # correct SSSR count +205: ok 8830 # ring membership passed +205: ok 8831 # correct SSSR count +205: ok 8832 # ring membership passed +205: ok 8833 # correct SSSR count +205: ok 8834 # ring membership passed +205: ok 8835 # correct SSSR count +205: ok 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correct SSSR count +205: ok 8890 # ring membership passed +205: ok 8891 # correct SSSR count +205: ok 8892 # ring membership passed +205: ok 8893 # correct SSSR count +205: ok 8894 # ring membership passed +205: ok 8895 # correct SSSR count +205: ok 8896 # ring membership passed +205: ok 8897 # correct SSSR count +205: ok 8898 # ring membership passed +205: ok 8899 # correct SSSR count +205: ok 8900 # ring membership passed +205: ok 8901 # correct SSSR count +205: ok 8902 # ring membership passed +205: ok 8903 # correct SSSR count +205: ok 8904 # ring membership passed +205: ok 8905 # correct SSSR count +205: ok 8906 # ring membership passed +205: ok 8907 # correct ring bond data +205: ok 8908 # correct ring bond data +205: ok 8909 # correct ring bond data +205: ok 8910 # correct ring bond data +205: ok 8911 # correct ring bond data +205: ok 8912 # correct ring bond data +205: ok 8913 # correct ring bond data +205: ok 8914 # correct ring bond data +205: ok 8915 # correct ring bond data 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# correct SSSR count +205: ok 8943 # ring membership passed +205: ok 8944 # correct SSSR count +205: ok 8945 # ring membership passed +205: ok 8946 # correct SSSR count +205: ok 8947 # ring membership passed +205: ok 8948 # correct SSSR count +205: ok 8949 # ring membership passed +205: ok 8950 # correct SSSR count +205: ok 8951 # ring membership passed +205: ok 8952 # correct SSSR count +205: ok 8953 # ring membership passed +205: ok 8954 # correct SSSR count +205: ok 8955 # ring membership passed +205: ok 8956 # correct SSSR count +205: ok 8957 # ring membership passed +205: ok 8958 # correct SSSR count +205: ok 8959 # ring membership passed +205: ok 8960 # correct ring bond data +205: ok 8961 # correct ring bond data +205: ok 8962 # correct ring bond data +205: ok 8963 # correct ring bond data +205: ok 8964 # correct ring bond data +205: ok 8965 # correct ring bond data +205: ok 8966 # correct ring bond data +205: ok 8967 # correct ring bond data +205: ok 8968 # correct ring bond data +205: ok 8969 # correct ring bond data +205: ok 8970 # correct ring bond data +205: ok 8971 # correct ring bond data +205: ok 8972 # correct ring bond data +205: ok 8973 # correct ring bond data +205: ok 8974 # SSSR size matches reference +205: ok 8975 # correct SSSR count +205: ok 8976 # ring membership passed +205: ok 8977 # correct SSSR count +205: ok 8978 # ring membership passed +205: ok 8979 # correct SSSR count +205: ok 8980 # ring membership passed +205: ok 8981 # correct SSSR count +205: ok 8982 # ring membership passed +205: ok 8983 # correct SSSR count +205: ok 8984 # ring membership passed +205: ok 8985 # correct SSSR count +205: ok 8986 # ring membership passed +205: ok 8987 # correct SSSR count +205: ok 8988 # ring membership passed +205: ok 8989 # correct SSSR count +205: ok 8990 # ring membership passed +205: ok 8991 # correct SSSR count +205: ok 8992 # ring membership passed +205: ok 8993 # correct SSSR count +205: ok 8994 # ring membership passed +205: ok 8995 # correct SSSR count +205: ok 8996 # ring membership passed +205: ok 8997 # correct SSSR count +205: ok 8998 # ring membership passed +205: ok 8999 # correct SSSR count +205: ok 9000 # ring membership passed +205: ok 9001 # correct ring bond data +205: ok 9002 # correct ring bond data +205: ok 9003 # correct ring bond data +205: ok 9004 # correct ring bond data +205: ok 9005 # correct ring bond data +205: ok 9006 # correct ring bond data +205: ok 9007 # correct ring bond data +205: ok 9008 # correct ring bond data +205: ok 9009 # correct ring bond data +205: ok 9010 # correct ring bond data +205: ok 9011 # correct ring bond data +205: ok 9012 # correct ring bond data +205: ok 9013 # correct ring bond data +205: ok 9014 # correct ring bond data +205: ok 9015 # SSSR size matches reference +205: ok 9016 # correct SSSR count +205: ok 9017 # ring membership passed +205: ok 9018 # correct SSSR count +205: ok 9019 # ring membership passed +205: ok 9020 # correct SSSR count +205: ok 9021 # ring 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9048 # correct ring bond data +205: ok 9049 # correct ring bond data +205: ok 9050 # correct ring bond data +205: ok 9051 # correct ring bond data +205: ok 9052 # correct ring bond data +205: ok 9053 # correct ring bond data +205: ok 9054 # correct ring bond data +205: ok 9055 # SSSR size matches reference +205: ok 9056 # correct SSSR count +205: ok 9057 # ring membership passed +205: ok 9058 # correct SSSR count +205: ok 9059 # ring membership passed +205: ok 9060 # correct SSSR count +205: ok 9061 # ring membership passed +205: ok 9062 # correct SSSR count +205: ok 9063 # ring membership passed +205: ok 9064 # correct SSSR count +205: ok 9065 # ring membership passed +205: ok 9066 # correct SSSR count +205: ok 9067 # ring membership passed +205: ok 9068 # correct SSSR count +205: ok 9069 # ring membership passed +205: ok 9070 # correct SSSR count +205: ok 9071 # ring membership passed +205: ok 9072 # correct SSSR count +205: ok 9073 # ring membership passed +205: ok 9074 # correct SSSR count +205: ok 9075 # ring membership passed +205: ok 9076 # correct SSSR count +205: ok 9077 # ring membership passed +205: ok 9078 # correct SSSR count +205: ok 9079 # ring membership passed +205: ok 9080 # correct ring bond data +205: ok 9081 # correct ring bond data +205: ok 9082 # correct ring bond data +205: ok 9083 # correct ring bond data +205: ok 9084 # correct ring bond data +205: ok 9085 # correct ring bond data +205: ok 9086 # correct ring bond data +205: ok 9087 # correct ring bond data +205: ok 9088 # correct ring bond data +205: ok 9089 # correct ring bond data +205: ok 9090 # correct ring bond data +205: ok 9091 # correct ring bond data +205: ok 9092 # correct ring bond data +205: ok 9093 # correct ring bond data +205: ok 9094 # correct ring bond data +205: ok 9095 # correct ring bond data +205: ok 9096 # correct ring bond data +205: ok 9097 # correct ring bond data +205: ok 9098 # correct ring bond data +205: ok 9099 # correct ring bond data +205: ok 9100 # correct ring bond data +205: ok 9101 # correct ring bond data +205: ok 9102 # correct ring bond data +205: ok 9103 # correct ring bond data +205: ok 9104 # correct ring bond data +205: ok 9105 # correct ring bond data +205: ok 9106 # correct ring bond data +205: ok 9107 # correct ring bond data +205: ok 9108 # correct ring bond data +205: ok 9109 # SSSR size matches reference +205: ok 9110 # correct SSSR count +205: ok 9111 # ring membership passed +205: ok 9112 # correct SSSR count +205: ok 9113 # ring membership passed +205: ok 9114 # correct SSSR count +205: ok 9115 # ring membership passed +205: ok 9116 # correct SSSR count +205: ok 9117 # ring membership passed +205: ok 9118 # correct SSSR count +205: ok 9119 # ring membership passed +205: ok 9120 # correct SSSR count +205: ok 9121 # ring membership passed +205: ok 9122 # correct SSSR count +205: ok 9123 # ring membership passed +205: ok 9124 # correct SSSR count +205: ok 9125 # ring membership passed +205: ok 9126 # correct SSSR 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+205: ok 9180 # correct ring bond data +205: ok 9181 # correct ring bond data +205: ok 9182 # correct ring bond data +205: ok 9183 # correct ring bond data +205: ok 9184 # correct ring bond data +205: ok 9185 # correct ring bond data +205: ok 9186 # correct ring bond data +205: ok 9187 # correct ring bond data +205: ok 9188 # correct ring bond data +205: ok 9189 # correct ring bond data +205: ok 9190 # correct ring bond data +205: ok 9191 # correct ring bond data +205: ok 9192 # correct ring bond data +205: ok 9193 # correct ring bond data +205: ok 9194 # correct ring bond data +205: ok 9195 # correct ring bond data +205: ok 9196 # correct ring bond data +205: ok 9197 # SSSR size matches reference +205: ok 9198 # correct SSSR count +205: ok 9199 # ring membership passed +205: ok 9200 # correct SSSR count +205: ok 9201 # ring membership passed +205: ok 9202 # correct SSSR count +205: ok 9203 # ring membership passed +205: ok 9204 # correct SSSR count +205: ok 9205 # ring membership 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correct ring bond data +205: ok 9260 # correct ring bond data +205: ok 9261 # correct ring bond data +205: ok 9262 # correct ring bond data +205: ok 9263 # correct ring bond data +205: ok 9264 # correct ring bond data +205: ok 9265 # correct ring bond data +205: ok 9266 # correct ring bond data +205: ok 9267 # correct ring bond data +205: ok 9268 # correct ring bond data +205: ok 9269 # correct ring bond data +205: ok 9270 # correct ring bond data +205: ok 9271 # correct ring bond data +205: ok 9272 # correct ring bond data +205: ok 9273 # SSSR size matches reference +205: ok 9274 # correct SSSR count +205: ok 9275 # ring membership passed +205: ok 9276 # correct SSSR count +205: ok 9277 # ring membership passed +205: ok 9278 # correct SSSR count +205: ok 9279 # ring membership passed +205: ok 9280 # correct SSSR count +205: ok 9281 # ring membership passed +205: ok 9282 # correct SSSR count +205: ok 9283 # ring membership passed +205: ok 9284 # correct SSSR count +205: ok 9285 # ring membership passed +205: ok 9286 # correct SSSR count +205: ok 9287 # ring membership passed +205: ok 9288 # correct SSSR count +205: ok 9289 # ring membership passed +205: ok 9290 # correct SSSR count +205: ok 9291 # ring membership passed +205: ok 9292 # correct SSSR count +205: ok 9293 # ring membership passed +205: ok 9294 # correct SSSR count +205: ok 9295 # ring membership passed +205: ok 9296 # correct SSSR count +205: ok 9297 # ring membership passed +205: ok 9298 # correct SSSR count +205: ok 9299 # ring membership passed +205: ok 9300 # correct SSSR count +205: ok 9301 # ring membership passed +205: ok 9302 # correct SSSR count +205: ok 9303 # ring membership passed +205: ok 9304 # correct SSSR count +205: ok 9305 # ring membership passed +205: ok 9306 # correct SSSR count +205: ok 9307 # ring membership passed +205: ok 9308 # correct SSSR count +205: ok 9309 # ring membership passed +205: ok 9310 # correct SSSR count +205: ok 9311 # ring membership passed +205: ok 9312 # correct ring bond data +205: ok 9313 # correct ring bond data +205: ok 9314 # correct ring bond data +205: ok 9315 # correct ring bond data +205: ok 9316 # correct ring bond data +205: ok 9317 # correct ring bond data +205: ok 9318 # correct ring bond data +205: ok 9319 # correct ring bond data +205: ok 9320 # correct ring bond data +205: ok 9321 # correct ring bond data +205: ok 9322 # correct ring bond data +205: ok 9323 # correct ring bond data +205: ok 9324 # correct ring bond data +205: ok 9325 # correct ring bond data +205: ok 9326 # correct ring bond data +205: ok 9327 # correct ring bond data +205: ok 9328 # correct ring bond data +205: ok 9329 # correct ring bond data +205: ok 9330 # correct ring bond data +205: ok 9331 # correct ring bond data +205: ok 9332 # correct ring bond data +205: ok 9333 # correct ring bond data +205: ok 9334 # correct ring bond data +205: ok 9335 # correct ring bond data +205: ok 9336 # correct ring bond data +205: ok 9337 # SSSR size matches 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9391 # correct ring bond data +205: ok 9392 # correct ring bond data +205: ok 9393 # correct ring bond data +205: ok 9394 # correct ring bond data +205: ok 9395 # correct ring bond data +205: ok 9396 # correct ring bond data +205: ok 9397 # correct ring bond data +205: ok 9398 # correct ring bond data +205: ok 9399 # correct ring bond data +205: ok 9400 # SSSR size matches reference +205: ok 9401 # correct SSSR count +205: ok 9402 # ring membership passed +205: ok 9403 # correct SSSR count +205: ok 9404 # ring membership passed +205: ok 9405 # correct SSSR count +205: ok 9406 # ring membership passed +205: ok 9407 # correct SSSR count +205: ok 9408 # ring membership passed +205: ok 9409 # correct SSSR count +205: ok 9410 # ring membership passed +205: ok 9411 # correct SSSR count +205: ok 9412 # ring membership passed +205: ok 9413 # correct SSSR count +205: ok 9414 # ring membership passed +205: ok 9415 # correct SSSR count +205: ok 9416 # ring membership passed +205: ok 9417 # correct SSSR count +205: ok 9418 # ring membership passed +205: ok 9419 # correct SSSR count +205: ok 9420 # ring membership passed +205: ok 9421 # correct SSSR count +205: ok 9422 # ring membership passed +205: ok 9423 # correct SSSR count +205: ok 9424 # ring membership passed +205: ok 9425 # correct SSSR count +205: ok 9426 # ring membership passed +205: ok 9427 # correct SSSR count +205: ok 9428 # ring membership passed +205: ok 9429 # correct SSSR count +205: ok 9430 # ring membership passed +205: ok 9431 # correct SSSR count +205: ok 9432 # ring membership passed +205: ok 9433 # correct SSSR count +205: ok 9434 # ring membership passed +205: ok 9435 # correct ring bond data +205: ok 9436 # correct ring bond data +205: ok 9437 # correct ring bond data +205: ok 9438 # correct ring bond data +205: ok 9439 # correct ring bond data +205: ok 9440 # correct ring bond data +205: ok 9441 # correct ring bond data +205: ok 9442 # correct ring bond data +205: ok 9443 # correct ring bond data +205: ok 9444 # correct ring bond data +205: ok 9445 # correct ring bond data +205: ok 9446 # correct ring bond data +205: ok 9447 # correct ring bond data +205: ok 9448 # correct ring bond data +205: ok 9449 # correct ring bond data +205: ok 9450 # correct ring bond data +205: ok 9451 # correct ring bond data +205: ok 9452 # correct ring bond data +205: ok 9453 # correct ring bond data +205: ok 9454 # correct ring bond data +205: ok 9455 # correct ring bond data +205: ok 9456 # correct ring bond data +205: ok 9457 # correct ring bond data +205: ok 9458 # correct ring bond data +205: ok 9459 # correct ring bond data +205: ok 9460 # correct ring bond data +205: ok 9461 # correct ring bond data +205: ok 9462 # SSSR size matches reference +205: ok 9463 # correct SSSR count +205: ok 9464 # ring membership passed +205: ok 9465 # correct SSSR count +205: ok 9466 # ring membership passed +205: ok 9467 # correct SSSR count +205: ok 9468 # ring membership passed +205: ok 9469 # correct SSSR 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passed +205: ok 9497 # correct SSSR count +205: ok 9498 # ring membership passed +205: ok 9499 # correct SSSR count +205: ok 9500 # ring membership passed +205: ok 9501 # correct SSSR count +205: ok 9502 # ring membership passed +205: ok 9503 # correct SSSR count +205: ok 9504 # ring membership passed +205: ok 9505 # correct SSSR count +205: ok 9506 # ring membership passed +205: ok 9507 # correct SSSR count +205: ok 9508 # ring membership passed +205: ok 9509 # correct SSSR count +205: ok 9510 # ring membership passed +205: ok 9511 # correct SSSR count +205: ok 9512 # ring membership passed +205: ok 9513 # correct ring bond data +205: ok 9514 # correct ring bond data +205: ok 9515 # correct ring bond data +205: ok 9516 # correct ring bond data +205: ok 9517 # correct ring bond data +205: ok 9518 # correct ring bond data +205: ok 9519 # correct ring bond data +205: ok 9520 # correct ring bond data +205: ok 9521 # correct ring bond data +205: ok 9522 # correct ring bond data +205: ok 9523 # correct ring bond data +205: ok 9524 # correct ring bond data +205: ok 9525 # correct ring bond data +205: ok 9526 # correct ring bond data +205: ok 9527 # correct ring bond data +205: ok 9528 # correct ring bond data +205: ok 9529 # correct ring bond data +205: ok 9530 # correct ring bond data +205: ok 9531 # correct ring bond data +205: ok 9532 # correct ring bond data +205: ok 9533 # correct ring bond data +205: ok 9534 # correct ring bond data +205: ok 9535 # correct ring bond data +205: ok 9536 # correct ring bond data +205: ok 9537 # SSSR size matches reference +205: ok 9538 # correct SSSR count +205: ok 9539 # ring membership passed +205: ok 9540 # correct SSSR count +205: ok 9541 # ring membership passed +205: ok 9542 # correct SSSR count +205: ok 9543 # ring membership passed +205: ok 9544 # correct SSSR count +205: ok 9545 # ring membership passed +205: ok 9546 # correct SSSR count +205: ok 9547 # ring membership passed +205: ok 9548 # correct SSSR count +205: ok 9549 # ring membership passed +205: ok 9550 # correct SSSR count +205: ok 9551 # ring membership passed +205: ok 9552 # correct SSSR count +205: ok 9553 # ring membership passed +205: ok 9554 # correct SSSR count +205: ok 9555 # ring membership passed +205: ok 9556 # correct SSSR count +205: ok 9557 # ring membership passed +205: ok 9558 # correct SSSR count +205: ok 9559 # ring membership passed +205: ok 9560 # correct SSSR count +205: ok 9561 # ring membership passed +205: ok 9562 # correct SSSR count +205: ok 9563 # ring membership passed +205: ok 9564 # correct SSSR count +205: ok 9565 # ring membership passed +205: ok 9566 # correct SSSR count +205: ok 9567 # ring membership passed +205: ok 9568 # correct SSSR count +205: ok 9569 # ring membership passed +205: ok 9570 # correct SSSR count +205: ok 9571 # ring membership passed +205: ok 9572 # correct SSSR count +205: ok 9573 # ring membership passed +205: ok 9574 # correct SSSR count +205: ok 9575 # ring membership passed +205: ok 9576 # correct SSSR count +205: ok 9577 # ring membership passed +205: ok 9578 # correct SSSR count +205: ok 9579 # ring membership passed +205: ok 9580 # correct SSSR count +205: ok 9581 # ring membership passed +205: ok 9582 # correct SSSR count +205: ok 9583 # ring membership passed +205: ok 9584 # correct ring bond data +205: ok 9585 # correct ring bond data +205: ok 9586 # correct ring bond data +205: ok 9587 # correct ring bond data +205: ok 9588 # correct ring bond data +205: ok 9589 # correct ring bond data +205: ok 9590 # correct ring bond data +205: ok 9591 # correct ring bond data +205: ok 9592 # correct ring bond data +205: ok 9593 # correct ring bond data +205: ok 9594 # correct ring bond data +205: ok 9595 # correct ring bond data +205: ok 9596 # correct ring bond data +205: ok 9597 # correct ring bond data +205: ok 9598 # correct ring bond data +205: ok 9599 # correct ring bond data +205: ok 9600 # correct ring bond data +205: ok 9601 # correct ring bond data +205: ok 9602 # correct ring bond data +205: ok 9603 # correct ring bond data +205: ok 9604 # correct ring bond data +205: ok 9605 # correct ring bond data +205: ok 9606 # correct ring bond data +205: ok 9607 # correct ring bond data +205: ok 9608 # SSSR size matches reference +205: ok 9609 # correct SSSR count +205: ok 9610 # ring membership passed +205: ok 9611 # correct SSSR count +205: ok 9612 # ring membership passed +205: ok 9613 # correct SSSR count +205: ok 9614 # ring membership passed +205: ok 9615 # correct SSSR count +205: ok 9616 # ring membership passed +205: ok 9617 # correct SSSR count +205: ok 9618 # ring membership passed +205: ok 9619 # correct SSSR count +205: ok 9620 # ring membership passed +205: ok 9621 # correct SSSR count +205: ok 9622 # ring membership passed +205: ok 9623 # correct SSSR count +205: ok 9624 # ring membership passed +205: ok 9625 # correct SSSR count +205: ok 9626 # ring membership passed +205: ok 9627 # correct SSSR count +205: ok 9628 # ring membership 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ring bond data +205: ok 9656 # correct ring bond data +205: ok 9657 # correct ring bond data +205: ok 9658 # correct ring bond data +205: ok 9659 # correct ring bond data +205: ok 9660 # correct ring bond data +205: ok 9661 # correct ring bond data +205: ok 9662 # correct ring bond data +205: ok 9663 # correct ring bond data +205: ok 9664 # correct ring bond data +205: ok 9665 # correct ring bond data +205: ok 9666 # correct ring bond data +205: ok 9667 # correct ring bond data +205: ok 9668 # correct ring bond data +205: ok 9669 # correct ring bond data +205: ok 9670 # correct ring bond data +205: ok 9671 # correct ring bond data +205: ok 9672 # correct ring bond data +205: ok 9673 # correct ring bond data +205: ok 9674 # correct ring bond data +205: ok 9675 # correct ring bond data +205: ok 9676 # correct ring bond data +205: ok 9677 # correct ring bond data +205: ok 9678 # correct ring bond data +205: ok 9679 # correct ring bond data +205: ok 9680 # correct ring bond data +205: ok 9681 # correct ring bond data +205: ok 9682 # SSSR size matches reference +205: ok 9683 # correct SSSR count +205: ok 9684 # ring membership passed +205: ok 9685 # correct SSSR count +205: ok 9686 # ring membership passed +205: ok 9687 # correct SSSR count +205: ok 9688 # ring membership passed +205: ok 9689 # correct SSSR count +205: ok 9690 # ring membership passed +205: ok 9691 # correct SSSR count +205: ok 9692 # ring membership passed +205: ok 9693 # correct SSSR count +205: ok 9694 # ring membership passed +205: ok 9695 # correct SSSR count +205: ok 9696 # ring membership passed +205: ok 9697 # correct SSSR count +205: ok 9698 # ring membership passed +205: ok 9699 # correct SSSR count +205: ok 9700 # ring membership passed +205: ok 9701 # correct SSSR count +205: ok 9702 # ring membership passed +205: ok 9703 # correct SSSR count +205: ok 9704 # ring membership passed +205: ok 9705 # correct SSSR count +205: ok 9706 # ring membership passed +205: ok 9707 # correct SSSR count +205: ok 9708 # ring membership passed +205: ok 9709 # correct SSSR count +205: ok 9710 # ring membership passed +205: ok 9711 # correct SSSR count +205: ok 9712 # ring membership passed +205: ok 9713 # correct SSSR count +205: ok 9714 # ring membership passed +205: ok 9715 # correct SSSR count +205: ok 9716 # ring membership passed +205: ok 9717 # correct SSSR count +205: ok 9718 # ring membership passed +205: ok 9719 # correct SSSR count +205: ok 9720 # ring membership passed +205: ok 9721 # correct SSSR count +205: ok 9722 # ring membership passed +205: ok 9723 # correct SSSR count +205: ok 9724 # ring membership passed +205: ok 9725 # correct SSSR count +205: ok 9726 # ring membership passed +205: ok 9727 # correct SSSR count +205: ok 9728 # ring membership passed +205: ok 9729 # correct SSSR count +205: ok 9730 # ring membership passed +205: ok 9731 # correct SSSR count +205: ok 9732 # ring membership passed +205: ok 9733 # correct SSSR count +205: ok 9734 # ring membership passed +205: ok 9735 # correct SSSR count +205: ok 9736 # ring membership passed +205: ok 9737 # correct ring bond data +205: ok 9738 # correct ring bond data +205: ok 9739 # correct ring bond data +205: ok 9740 # correct ring bond data +205: ok 9741 # correct ring bond data +205: ok 9742 # correct ring bond data +205: ok 9743 # correct ring bond data +205: ok 9744 # correct ring bond data +205: ok 9745 # correct ring bond data +205: ok 9746 # correct ring bond data +205: ok 9747 # correct ring bond data +205: ok 9748 # correct ring bond data +205: ok 9749 # correct ring bond data +205: ok 9750 # correct ring bond data +205: ok 9751 # correct ring bond data +205: ok 9752 # correct ring bond data +205: ok 9753 # correct ring bond data +205: ok 9754 # correct ring bond data +205: ok 9755 # correct ring bond data +205: ok 9756 # correct ring bond data +205: ok 9757 # correct ring bond data +205: ok 9758 # correct ring bond data +205: ok 9759 # correct ring bond data +205: ok 9760 # correct ring bond data +205: ok 9761 # correct ring bond data +205: ok 9762 # correct ring bond data +205: ok 9763 # correct ring bond data +205: ok 9764 # correct ring bond data +205: ok 9765 # correct ring bond data +205: ok 9766 # SSSR size matches reference +205: ok 9767 # correct SSSR count +205: ok 9768 # ring membership passed +205: ok 9769 # correct SSSR count +205: ok 9770 # ring membership passed +205: ok 9771 # correct SSSR count +205: ok 9772 # ring membership passed +205: ok 9773 # correct SSSR count +205: ok 9774 # ring membership passed +205: ok 9775 # correct SSSR count +205: ok 9776 # ring membership passed +205: ok 9777 # correct SSSR count +205: ok 9778 # ring membership passed +205: ok 9779 # correct SSSR count +205: ok 9780 # ring membership passed +205: ok 9781 # correct SSSR count +205: ok 9782 # ring membership passed +205: ok 9783 # correct SSSR count +205: ok 9784 # ring membership passed +205: ok 9785 # correct SSSR count +205: ok 9786 # ring membership passed +205: ok 9787 # correct SSSR count +205: ok 9788 # ring membership passed +205: ok 9789 # correct SSSR count +205: ok 9790 # ring membership passed +205: ok 9791 # correct SSSR count +205: ok 9792 # ring membership passed +205: ok 9793 # correct SSSR count +205: ok 9794 # ring membership passed +205: ok 9795 # correct SSSR count +205: ok 9796 # ring membership passed +205: ok 9797 # correct SSSR count +205: ok 9798 # ring membership passed +205: ok 9799 # correct SSSR count +205: ok 9800 # ring membership passed +205: ok 9801 # correct SSSR count +205: ok 9802 # ring membership passed +205: ok 9803 # correct SSSR count +205: ok 9804 # ring membership passed +205: ok 9805 # correct SSSR count +205: ok 9806 # ring membership passed +205: ok 9807 # correct SSSR count +205: ok 9808 # ring membership passed +205: ok 9809 # correct SSSR count +205: ok 9810 # ring membership passed +205: ok 9811 # correct SSSR count +205: ok 9812 # ring membership passed +205: ok 9813 # correct SSSR count +205: ok 9814 # ring membership passed +205: ok 9815 # correct SSSR count +205: ok 9816 # ring membership passed +205: ok 9817 # correct SSSR count +205: ok 9818 # ring membership passed +205: ok 9819 # correct SSSR count +205: ok 9820 # ring membership passed +205: ok 9821 # correct ring bond data +205: ok 9822 # correct ring bond data +205: ok 9823 # correct ring bond data +205: ok 9824 # correct ring bond data +205: ok 9825 # correct ring bond data +205: ok 9826 # correct ring bond data +205: ok 9827 # correct ring bond data +205: ok 9828 # correct ring bond data +205: ok 9829 # correct ring bond data +205: ok 9830 # correct ring bond data +205: ok 9831 # correct ring bond data +205: ok 9832 # correct ring bond data +205: ok 9833 # correct ring bond data +205: ok 9834 # correct ring bond data +205: ok 9835 # correct ring bond data +205: ok 9836 # correct ring bond data +205: ok 9837 # correct ring bond data +205: ok 9838 # SSSR size matches reference +205: ok 9839 # correct SSSR count +205: 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ok 9867 # correct SSSR count +205: ok 9868 # ring membership passed +205: ok 9869 # correct SSSR count +205: ok 9870 # ring membership passed +205: ok 9871 # correct ring bond data +205: ok 9872 # correct ring bond data +205: ok 9873 # correct ring bond data +205: ok 9874 # correct ring bond data +205: ok 9875 # correct ring bond data +205: ok 9876 # correct ring bond data +205: ok 9877 # correct ring bond data +205: ok 9878 # correct ring bond data +205: ok 9879 # correct ring bond data +205: ok 9880 # correct ring bond data +205: ok 9881 # correct ring bond data +205: ok 9882 # correct ring bond data +205: ok 9883 # correct ring bond data +205: ok 9884 # correct ring bond data +205: ok 9885 # correct ring bond data +205: ok 9886 # correct ring bond data +205: ok 9887 # correct ring bond data +205: ok 9888 # correct ring bond data +205: ok 9889 # SSSR size matches reference +205: ok 9890 # correct SSSR count +205: ok 9891 # ring membership passed +205: ok 9892 # correct SSSR count +205: ok 9893 # ring membership passed +205: ok 9894 # correct SSSR count +205: ok 9895 # ring membership passed +205: ok 9896 # correct SSSR count +205: ok 9897 # ring membership passed +205: ok 9898 # correct SSSR count +205: ok 9899 # ring membership passed +205: ok 9900 # correct SSSR count +205: ok 9901 # ring membership passed +205: ok 9902 # correct SSSR count +205: ok 9903 # ring membership passed +205: ok 9904 # correct SSSR count +205: ok 9905 # ring membership passed +205: ok 9906 # correct SSSR count +205: ok 9907 # ring membership passed +205: ok 9908 # correct SSSR count +205: ok 9909 # ring membership passed +205: ok 9910 # correct SSSR count +205: ok 9911 # ring membership passed +205: ok 9912 # correct SSSR count +205: ok 9913 # ring membership passed +205: ok 9914 # correct SSSR count +205: ok 9915 # ring membership passed +205: ok 9916 # correct SSSR count +205: ok 9917 # ring membership passed +205: ok 9918 # correct SSSR count +205: ok 9919 # ring membership passed +205: ok 9920 # correct SSSR count +205: ok 9921 # ring membership passed +205: ok 9922 # correct SSSR count +205: ok 9923 # ring membership passed +205: ok 9924 # correct SSSR count +205: ok 9925 # ring membership passed +205: ok 9926 # correct ring bond data +205: ok 9927 # correct ring bond data +205: ok 9928 # correct ring bond data +205: ok 9929 # correct ring bond data +205: ok 9930 # correct ring bond data +205: ok 9931 # correct ring bond data +205: ok 9932 # correct ring bond data +205: ok 9933 # correct ring bond data +205: ok 9934 # correct ring bond data +205: ok 9935 # correct ring bond data +205: ok 9936 # correct ring bond data +205: ok 9937 # correct ring bond data +205: ok 9938 # correct ring bond data +205: ok 9939 # correct ring bond data +205: ok 9940 # correct ring bond data +205: ok 9941 # correct ring bond data +205: ok 9942 # correct ring bond data +205: ok 9943 # correct ring bond data +205: ok 9944 # SSSR size matches reference +205: ok 9945 # correct SSSR count +205: ok 9946 # ring membership passed +205: ok 9947 # correct SSSR count +205: ok 9948 # ring membership passed +205: ok 9949 # correct SSSR count +205: ok 9950 # ring membership passed +205: ok 9951 # correct SSSR count +205: ok 9952 # ring membership passed +205: ok 9953 # correct SSSR count +205: ok 9954 # ring membership passed +205: ok 9955 # correct SSSR count +205: ok 9956 # ring membership passed +205: ok 9957 # correct SSSR count +205: ok 9958 # ring membership passed +205: ok 9959 # correct SSSR count +205: ok 9960 # ring membership passed +205: ok 9961 # correct SSSR count +205: ok 9962 # ring membership passed +205: ok 9963 # correct SSSR count +205: ok 9964 # ring membership passed +205: ok 9965 # correct SSSR count +205: ok 9966 # ring membership passed +205: ok 9967 # correct SSSR count +205: ok 9968 # ring membership passed +205: ok 9969 # correct SSSR count +205: ok 9970 # ring membership passed +205: ok 9971 # correct SSSR count +205: ok 9972 # ring membership 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data +205: ok 9999 # SSSR size matches reference +205: ok 10000 # correct SSSR count +205: ok 10001 # ring membership passed +205: ok 10002 # correct SSSR count +205: ok 10003 # ring membership passed +205: ok 10004 # correct SSSR count +205: ok 10005 # ring membership passed +205: ok 10006 # correct SSSR count +205: ok 10007 # ring membership passed +205: ok 10008 # correct SSSR count +205: ok 10009 # ring membership passed +205: ok 10010 # correct SSSR count +205: ok 10011 # ring membership passed +205: ok 10012 # correct SSSR count +205: ok 10013 # ring membership passed +205: ok 10014 # correct SSSR count +205: ok 10015 # ring membership passed +205: ok 10016 # correct SSSR count +205: ok 10017 # ring membership passed +205: ok 10018 # correct SSSR count +205: ok 10019 # ring membership passed +205: ok 10020 # correct SSSR count +205: ok 10021 # ring membership passed +205: ok 10022 # correct SSSR count +205: ok 10023 # ring membership passed +205: ok 10024 # correct SSSR count +205: ok 10025 # ring membership passed +205: ok 10026 # correct SSSR count +205: ok 10027 # ring membership passed +205: ok 10028 # correct SSSR count +205: ok 10029 # ring membership passed +205: ok 10030 # correct SSSR count +205: ok 10031 # ring membership passed +205: ok 10032 # correct SSSR count +205: ok 10033 # ring membership passed +205: ok 10034 # correct SSSR count +205: ok 10035 # ring membership passed +205: ok 10036 # correct ring bond data +205: ok 10037 # correct ring bond data +205: ok 10038 # correct ring bond data +205: ok 10039 # correct ring bond data +205: ok 10040 # correct ring bond data +205: ok 10041 # correct ring bond data +205: ok 10042 # correct ring bond data +205: ok 10043 # correct ring bond data +205: ok 10044 # correct ring bond data +205: ok 10045 # correct ring bond data +205: ok 10046 # correct ring bond data +205: ok 10047 # correct ring bond data +205: ok 10048 # correct ring bond data +205: ok 10049 # correct ring bond data +205: ok 10050 # correct ring bond data +205: ok 10051 # correct ring bond data +205: ok 10052 # correct ring bond data +205: ok 10053 # correct ring bond data +205: ok 10054 # correct ring bond data +205: ok 10055 # correct ring bond data +205: ok 10056 # correct ring bond data +205: ok 10057 # correct ring bond data +205: ok 10058 # correct ring bond data +205: ok 10059 # correct ring bond data +205: ok 10060 # correct ring bond data +205: ok 10061 # correct ring bond data +205: ok 10062 # correct ring bond data +205: ok 10063 # correct ring bond data +205: ok 10064 # correct ring bond data +205: ok 10065 # correct ring bond data +205: ok 10066 # correct ring bond data +205: ok 10067 # SSSR size matches reference +205: ok 10068 # correct SSSR count +205: ok 10069 # ring membership passed +205: ok 10070 # correct SSSR count +205: ok 10071 # ring membership passed +205: ok 10072 # correct SSSR count +205: ok 10073 # ring membership passed +205: ok 10074 # correct SSSR count +205: ok 10075 # ring membership passed +205: ok 10076 # correct SSSR count +205: ok 10077 # ring membership passed +205: ok 10078 # correct SSSR count +205: ok 10079 # ring membership passed +205: ok 10080 # correct SSSR count +205: ok 10081 # ring membership passed +205: ok 10082 # correct SSSR count +205: ok 10083 # ring membership passed +205: ok 10084 # correct SSSR count +205: ok 10085 # ring membership passed +205: ok 10086 # correct SSSR count +205: ok 10087 # ring membership passed +205: ok 10088 # correct SSSR count +205: ok 10089 # ring membership passed +205: ok 10090 # correct SSSR count +205: ok 10091 # ring membership passed +205: ok 10092 # correct SSSR count +205: ok 10093 # ring membership passed +205: ok 10094 # correct SSSR count +205: ok 10095 # ring membership passed +205: ok 10096 # correct SSSR count +205: ok 10097 # ring membership passed +205: ok 10098 # correct SSSR count +205: ok 10099 # ring membership passed +205: ok 10100 # correct SSSR count +205: ok 10101 # ring membership 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data +205: ok 10128 # correct ring bond data +205: ok 10129 # correct ring bond data +205: ok 10130 # correct ring bond data +205: ok 10131 # correct ring bond data +205: ok 10132 # correct ring bond data +205: ok 10133 # correct ring bond data +205: ok 10134 # SSSR size matches reference +205: ok 10135 # correct SSSR count +205: ok 10136 # ring membership passed +205: ok 10137 # correct SSSR count +205: ok 10138 # ring membership passed +205: ok 10139 # correct SSSR count +205: ok 10140 # ring membership passed +205: ok 10141 # correct SSSR count +205: ok 10142 # ring membership passed +205: ok 10143 # correct SSSR count +205: ok 10144 # ring membership passed +205: ok 10145 # correct SSSR count +205: ok 10146 # ring membership passed +205: ok 10147 # correct SSSR count +205: ok 10148 # ring membership passed +205: ok 10149 # correct SSSR count +205: ok 10150 # ring membership passed +205: ok 10151 # correct SSSR count +205: ok 10152 # ring membership passed +205: ok 10153 # correct SSSR count +205: ok 10154 # ring membership passed +205: ok 10155 # correct ring bond data +205: ok 10156 # correct ring bond data +205: ok 10157 # correct ring bond data +205: ok 10158 # correct ring bond data +205: ok 10159 # correct ring bond data +205: ok 10160 # correct ring bond data +205: ok 10161 # correct ring bond data +205: ok 10162 # correct ring bond data +205: ok 10163 # correct ring bond data +205: ok 10164 # correct ring bond data +205: ok 10165 # correct ring bond data +205: ok 10166 # correct ring bond data +205: ok 10167 # correct ring bond data +205: ok 10168 # correct ring bond data +205: ok 10169 # correct ring bond data +205: ok 10170 # correct ring bond data +205: ok 10171 # correct ring bond data +205: ok 10172 # correct ring bond data +205: ok 10173 # correct ring bond data +205: ok 10174 # correct ring bond data +205: ok 10175 # SSSR size matches reference +205: ok 10176 # correct SSSR count +205: ok 10177 # ring membership passed +205: ok 10178 # correct SSSR count +205: ok 10179 # ring membership passed +205: ok 10180 # correct SSSR count +205: ok 10181 # ring membership passed +205: ok 10182 # correct SSSR count +205: ok 10183 # ring membership passed +205: ok 10184 # correct SSSR count +205: ok 10185 # ring membership passed +205: ok 10186 # correct SSSR count +205: ok 10187 # ring membership passed +205: ok 10188 # correct SSSR count +205: ok 10189 # ring membership passed +205: ok 10190 # correct SSSR count +205: ok 10191 # ring membership passed +205: ok 10192 # correct SSSR count +205: ok 10193 # ring membership passed +205: ok 10194 # correct SSSR count +205: ok 10195 # ring membership passed +205: ok 10196 # correct SSSR count +205: ok 10197 # ring membership passed +205: ok 10198 # correct SSSR count +205: ok 10199 # ring membership passed +205: ok 10200 # correct SSSR count +205: ok 10201 # ring membership passed +205: ok 10202 # correct SSSR count +205: ok 10203 # ring membership passed +205: ok 10204 # correct SSSR count +205: ok 10205 # ring membership passed +205: ok 10206 # correct SSSR count +205: ok 10207 # ring membership passed +205: ok 10208 # correct SSSR count +205: ok 10209 # ring membership passed +205: ok 10210 # correct SSSR count +205: ok 10211 # ring membership passed +205: ok 10212 # correct SSSR count +205: ok 10213 # ring membership passed +205: ok 10214 # correct SSSR count +205: ok 10215 # ring membership passed +205: ok 10216 # correct ring bond data +205: ok 10217 # correct ring bond data +205: ok 10218 # correct ring bond data +205: ok 10219 # correct ring bond data +205: ok 10220 # correct ring bond data +205: ok 10221 # correct ring bond data +205: ok 10222 # correct ring bond data +205: ok 10223 # correct ring bond data +205: ok 10224 # correct ring bond data +205: ok 10225 # correct ring bond data +205: ok 10226 # correct ring bond data +205: ok 10227 # correct ring bond data +205: ok 10228 # correct ring bond data +205: ok 10229 # correct ring bond data +205: ok 10230 # correct ring bond data +205: ok 10231 # correct ring bond data +205: ok 10232 # correct ring bond data +205: ok 10233 # correct ring bond data +205: ok 10234 # correct ring bond data +205: ok 10235 # correct ring bond data +205: ok 10236 # correct ring bond data +205: ok 10237 # correct ring bond data +205: ok 10238 # correct ring bond data +205: ok 10239 # correct ring bond data +205: ok 10240 # correct ring bond data +205: ok 10241 # correct ring bond data +205: ok 10242 # correct ring bond data +205: ok 10243 # correct ring bond data +205: ok 10244 # correct ring bond data +205: ok 10245 # SSSR size matches reference +205: ok 10246 # correct SSSR count +205: ok 10247 # ring membership passed +205: ok 10248 # correct SSSR count +205: ok 10249 # ring membership passed +205: ok 10250 # correct SSSR count +205: ok 10251 # ring membership passed +205: ok 10252 # correct SSSR count +205: ok 10253 # ring membership passed +205: ok 10254 # correct SSSR count +205: ok 10255 # ring membership passed +205: ok 10256 # correct SSSR count +205: ok 10257 # ring membership passed +205: ok 10258 # correct SSSR count +205: ok 10259 # ring membership passed +205: ok 10260 # correct SSSR count +205: ok 10261 # ring membership passed +205: ok 10262 # correct SSSR count +205: ok 10263 # ring membership passed +205: ok 10264 # correct SSSR count +205: ok 10265 # ring membership passed +205: ok 10266 # correct SSSR count +205: ok 10267 # ring membership passed +205: ok 10268 # correct SSSR count +205: ok 10269 # ring membership passed +205: ok 10270 # correct SSSR count +205: ok 10271 # ring membership passed +205: ok 10272 # correct SSSR count +205: ok 10273 # ring membership passed +205: ok 10274 # correct SSSR count +205: ok 10275 # ring membership passed +205: ok 10276 # correct SSSR count +205: ok 10277 # ring membership passed +205: ok 10278 # correct SSSR count +205: ok 10279 # ring membership passed +205: ok 10280 # correct SSSR count +205: ok 10281 # ring membership passed +205: ok 10282 # correct SSSR count +205: ok 10283 # ring membership passed +205: ok 10284 # correct SSSR count +205: ok 10285 # ring membership passed +205: ok 10286 # correct SSSR count +205: ok 10287 # ring membership passed +205: ok 10288 # correct SSSR count +205: ok 10289 # ring membership passed +205: ok 10290 # correct SSSR count +205: ok 10291 # ring membership passed +205: ok 10292 # correct SSSR count +205: ok 10293 # ring membership passed +205: ok 10294 # correct SSSR count +205: ok 10295 # ring membership passed +205: ok 10296 # correct SSSR count +205: ok 10297 # ring membership passed +205: ok 10298 # correct ring bond data +205: ok 10299 # correct ring bond data +205: ok 10300 # correct ring bond data +205: ok 10301 # correct ring bond data +205: ok 10302 # correct ring bond data +205: ok 10303 # correct ring bond data +205: ok 10304 # correct ring bond data +205: ok 10305 # correct ring bond data +205: ok 10306 # correct ring bond data +205: ok 10307 # correct ring bond data +205: ok 10308 # correct ring bond data +205: ok 10309 # correct ring bond data +205: ok 10310 # correct ring bond data +205: ok 10311 # correct ring bond data +205: ok 10312 # correct ring bond data +205: ok 10313 # correct ring bond data +205: ok 10314 # SSSR size matches reference +205: ok 10315 # correct SSSR count +205: ok 10316 # ring membership passed +205: ok 10317 # correct SSSR count +205: ok 10318 # ring membership passed +205: ok 10319 # correct SSSR count +205: ok 10320 # ring membership passed +205: ok 10321 # correct SSSR count +205: ok 10322 # ring membership passed +205: ok 10323 # correct SSSR count +205: ok 10324 # ring membership passed +205: ok 10325 # correct SSSR count +205: ok 10326 # ring membership passed +205: ok 10327 # correct SSSR count +205: ok 10328 # ring membership passed +205: ok 10329 # correct SSSR count +205: ok 10330 # ring membership passed +205: ok 10331 # correct SSSR count +205: ok 10332 # ring membership passed +205: ok 10333 # correct SSSR count +205: ok 10334 # ring membership passed +205: ok 10335 # correct SSSR count +205: ok 10336 # ring membership passed +205: ok 10337 # correct SSSR count +205: ok 10338 # ring membership passed +205: ok 10339 # correct SSSR count +205: ok 10340 # ring membership passed +205: ok 10341 # correct SSSR count +205: ok 10342 # ring membership passed +205: ok 10343 # correct SSSR count +205: ok 10344 # ring membership passed +205: ok 10345 # correct ring bond data +205: ok 10346 # correct ring bond data +205: ok 10347 # correct ring bond data +205: ok 10348 # correct ring bond data +205: ok 10349 # correct ring bond data +205: ok 10350 # correct ring bond data +205: ok 10351 # correct ring bond data +205: ok 10352 # correct ring bond data +205: ok 10353 # correct ring bond data +205: ok 10354 # correct ring bond data +205: ok 10355 # correct ring bond data +205: ok 10356 # correct ring bond data +205: ok 10357 # correct ring bond data +205: ok 10358 # correct ring bond data +205: ok 10359 # correct ring bond data +205: ok 10360 # correct ring bond data +205: ok 10361 # correct ring bond data +205: ok 10362 # correct ring bond data +205: ok 10363 # correct ring bond data +205: ok 10364 # correct ring bond data +205: ok 10365 # correct ring bond data +205: ok 10366 # SSSR size matches reference +205: ok 10367 # correct SSSR count +205: ok 10368 # ring membership passed +205: ok 10369 # correct SSSR count +205: ok 10370 # ring membership passed +205: ok 10371 # correct SSSR count +205: ok 10372 # ring membership passed +205: ok 10373 # correct SSSR count +205: ok 10374 # ring membership passed +205: ok 10375 # correct SSSR count +205: ok 10376 # ring membership passed +205: ok 10377 # correct SSSR count +205: ok 10378 # ring membership passed +205: ok 10379 # correct SSSR count +205: ok 10380 # ring membership passed +205: ok 10381 # correct SSSR count +205: ok 10382 # ring membership passed +205: ok 10383 # correct SSSR count +205: ok 10384 # ring membership passed +205: ok 10385 # correct SSSR count +205: ok 10386 # ring membership passed +205: ok 10387 # correct SSSR count +205: ok 10388 # ring membership passed +205: ok 10389 # correct SSSR count +205: ok 10390 # ring membership passed +205: ok 10391 # correct SSSR count +205: ok 10392 # ring membership passed +205: ok 10393 # correct SSSR count +205: ok 10394 # ring membership passed +205: ok 10395 # correct SSSR count +205: ok 10396 # ring membership passed +205: ok 10397 # correct SSSR count +205: ok 10398 # ring membership passed +205: ok 10399 # correct SSSR count +205: ok 10400 # ring membership passed +205: ok 10401 # correct SSSR count +205: ok 10402 # ring membership passed +205: ok 10403 # correct SSSR count +205: ok 10404 # ring membership passed +205: ok 10405 # correct SSSR count +205: ok 10406 # ring membership passed +205: ok 10407 # correct ring bond data +205: ok 10408 # correct ring bond data +205: ok 10409 # correct ring bond data +205: ok 10410 # correct ring bond data +205: ok 10411 # correct ring bond data +205: ok 10412 # correct ring bond data +205: ok 10413 # correct ring bond data +205: ok 10414 # correct ring bond data +205: ok 10415 # correct ring bond data +205: ok 10416 # correct ring bond data +205: ok 10417 # correct ring bond data +205: ok 10418 # correct ring bond data +205: ok 10419 # correct ring bond data +205: ok 10420 # correct ring bond data +205: ok 10421 # correct ring bond data +205: ok 10422 # correct ring bond data +205: ok 10423 # correct ring bond data +205: ok 10424 # correct ring bond data +205: ok 10425 # correct ring bond data +205: ok 10426 # correct ring bond data +205: ok 10427 # correct ring bond data +205: ok 10428 # correct ring bond data +205: ok 10429 # correct ring bond data +205: ok 10430 # correct ring bond data +205: ok 10431 # correct ring bond data +205: ok 10432 # correct ring bond data +205: ok 10433 # correct ring bond data +205: ok 10434 # correct ring bond data +205: ok 10435 # SSSR size matches reference +205: ok 10436 # correct SSSR count +205: ok 10437 # ring membership passed +205: ok 10438 # correct SSSR count +205: ok 10439 # ring membership passed +205: ok 10440 # correct SSSR count +205: ok 10441 # ring membership passed +205: ok 10442 # correct SSSR count +205: ok 10443 # ring membership passed +205: ok 10444 # correct SSSR count +205: ok 10445 # ring membership passed +205: ok 10446 # correct SSSR count +205: ok 10447 # ring membership passed +205: ok 10448 # correct SSSR count +205: ok 10449 # ring membership passed +205: ok 10450 # correct SSSR count +205: ok 10451 # ring membership passed +205: ok 10452 # correct SSSR count +205: ok 10453 # ring membership passed +205: ok 10454 # correct SSSR count +205: ok 10455 # ring membership passed +205: ok 10456 # correct SSSR count +205: ok 10457 # ring membership passed +205: ok 10458 # correct SSSR count +205: ok 10459 # ring membership passed +205: ok 10460 # correct SSSR count +205: ok 10461 # ring membership passed +205: ok 10462 # correct SSSR count +205: ok 10463 # ring membership passed +205: ok 10464 # correct SSSR count +205: ok 10465 # ring membership passed +205: ok 10466 # correct SSSR count +205: ok 10467 # ring membership passed +205: ok 10468 # correct SSSR count +205: ok 10469 # ring membership passed +205: ok 10470 # correct SSSR count +205: ok 10471 # ring membership passed +205: ok 10472 # correct SSSR count +205: ok 10473 # ring membership passed +205: ok 10474 # correct SSSR count +205: ok 10475 # ring membership passed +205: ok 10476 # correct SSSR count +205: ok 10477 # ring membership passed +205: ok 10478 # correct SSSR count +205: ok 10479 # ring membership passed +205: ok 10480 # correct SSSR count +205: ok 10481 # ring membership passed +205: ok 10482 # correct SSSR count +205: ok 10483 # ring membership passed +205: ok 10484 # correct SSSR count +205: ok 10485 # ring membership passed +205: ok 10486 # correct SSSR count +205: ok 10487 # ring membership passed +205: ok 10488 # correct SSSR count +205: ok 10489 # ring membership passed +205: ok 10490 # correct ring bond data +205: ok 10491 # correct ring bond data +205: ok 10492 # correct ring bond data +205: ok 10493 # correct ring bond data +205: ok 10494 # correct ring bond data +205: ok 10495 # correct ring bond data +205: ok 10496 # correct ring bond data +205: ok 10497 # correct ring bond data +205: ok 10498 # correct ring bond data +205: ok 10499 # correct ring bond data +205: ok 10500 # correct ring bond data +205: ok 10501 # correct ring bond data +205: ok 10502 # correct ring bond data +205: ok 10503 # correct ring bond data +205: ok 10504 # correct ring bond data +205: ok 10505 # correct ring bond data +205: ok 10506 # correct ring bond data +205: ok 10507 # correct ring bond data +205: ok 10508 # correct ring bond data +205: ok 10509 # SSSR size matches reference +205: ok 10510 # correct SSSR count +205: ok 10511 # ring membership passed +205: ok 10512 # correct SSSR count +205: ok 10513 # ring membership passed +205: ok 10514 # correct SSSR count +205: ok 10515 # ring membership passed +205: ok 10516 # correct SSSR count +205: ok 10517 # ring membership passed +205: ok 10518 # correct SSSR count +205: ok 10519 # ring membership passed +205: ok 10520 # correct SSSR count +205: ok 10521 # ring membership passed +205: ok 10522 # correct SSSR count +205: ok 10523 # ring membership passed +205: ok 10524 # correct SSSR count +205: ok 10525 # ring membership passed +205: ok 10526 # correct SSSR count +205: ok 10527 # ring membership passed +205: ok 10528 # correct SSSR count +205: ok 10529 # ring membership passed +205: ok 10530 # correct SSSR count +205: ok 10531 # ring membership passed +205: ok 10532 # correct SSSR count +205: ok 10533 # ring membership passed +205: ok 10534 # correct SSSR count +205: ok 10535 # ring membership passed +205: ok 10536 # correct SSSR count +205: ok 10537 # ring membership passed +205: ok 10538 # correct SSSR count +205: ok 10539 # ring membership passed +205: ok 10540 # correct SSSR count +205: ok 10541 # ring membership passed +205: ok 10542 # correct SSSR count +205: ok 10543 # ring membership passed +205: ok 10544 # correct SSSR count +205: ok 10545 # ring membership passed +205: ok 10546 # correct ring bond data +205: ok 10547 # correct ring bond data +205: ok 10548 # correct ring bond data +205: ok 10549 # correct ring bond data +205: ok 10550 # correct ring bond data +205: ok 10551 # correct ring bond data +205: ok 10552 # correct ring bond data +205: ok 10553 # correct ring bond data +205: ok 10554 # correct ring bond data +205: ok 10555 # correct ring bond data +205: ok 10556 # correct ring bond data +205: ok 10557 # correct ring bond data +205: ok 10558 # correct ring bond data +205: ok 10559 # correct ring bond data +205: ok 10560 # correct ring bond data +205: ok 10561 # correct ring bond data +205: ok 10562 # correct ring bond data +205: ok 10563 # correct ring bond data +205: ok 10564 # correct ring bond data +205: ok 10565 # correct ring bond data +205: ok 10566 # correct ring bond data +205: ok 10567 # correct ring bond data +205: ok 10568 # correct ring bond data +205: ok 10569 # correct ring bond data +205: ok 10570 # correct ring bond data +205: ok 10571 # SSSR size matches reference +205: ok 10572 # correct SSSR count +205: ok 10573 # ring membership passed +205: ok 10574 # correct SSSR count +205: ok 10575 # ring membership passed +205: ok 10576 # correct SSSR count +205: ok 10577 # ring membership passed +205: ok 10578 # correct SSSR count +205: ok 10579 # ring membership passed +205: ok 10580 # correct SSSR count +205: ok 10581 # ring membership passed +205: ok 10582 # correct SSSR count +205: ok 10583 # ring membership passed +205: ok 10584 # correct SSSR count +205: ok 10585 # ring membership passed +205: ok 10586 # correct SSSR count +205: ok 10587 # ring membership passed +205: ok 10588 # correct SSSR count +205: ok 10589 # ring membership passed +205: ok 10590 # correct SSSR count +205: ok 10591 # ring membership passed +205: ok 10592 # correct SSSR count +205: ok 10593 # ring membership passed +205: ok 10594 # correct SSSR count +205: ok 10595 # ring membership passed +205: ok 10596 # correct SSSR count +205: ok 10597 # ring membership passed +205: ok 10598 # correct SSSR count +205: ok 10599 # ring membership passed +205: ok 10600 # correct SSSR count +205: ok 10601 # ring membership passed +205: ok 10602 # correct SSSR count +205: ok 10603 # ring membership passed +205: ok 10604 # correct SSSR count +205: ok 10605 # ring membership passed +205: ok 10606 # correct SSSR count +205: ok 10607 # ring membership passed +205: ok 10608 # correct SSSR count +205: ok 10609 # ring membership passed +205: ok 10610 # correct SSSR count +205: ok 10611 # ring membership passed +205: ok 10612 # correct SSSR count +205: ok 10613 # ring membership passed +205: ok 10614 # correct SSSR count +205: ok 10615 # ring membership passed +205: ok 10616 # correct SSSR count +205: ok 10617 # ring membership passed +205: ok 10618 # correct ring bond data +205: ok 10619 # correct ring bond data +205: ok 10620 # correct ring bond data +205: ok 10621 # correct ring bond data +205: ok 10622 # correct ring bond data +205: ok 10623 # correct ring bond data +205: ok 10624 # correct ring bond data +205: ok 10625 # correct ring bond data +205: ok 10626 # correct ring bond data +205: ok 10627 # correct ring bond data +205: ok 10628 # correct ring bond data +205: ok 10629 # correct ring bond data +205: ok 10630 # correct ring bond data +205: ok 10631 # correct ring bond data +205: ok 10632 # correct ring bond data +205: ok 10633 # correct ring bond data +205: ok 10634 # correct ring bond data +205: ok 10635 # correct ring bond data +205: ok 10636 # correct ring bond data +205: ok 10637 # correct ring bond data +205: ok 10638 # correct ring bond data +205: ok 10639 # correct ring bond data +205: ok 10640 # correct ring bond data +205: ok 10641 # correct ring bond data +205: ok 10642 # SSSR size matches reference +205: ok 10643 # correct SSSR count +205: ok 10644 # ring membership passed +205: ok 10645 # correct SSSR count +205: ok 10646 # ring membership passed +205: ok 10647 # correct SSSR count +205: ok 10648 # ring membership passed +205: ok 10649 # correct SSSR count +205: ok 10650 # ring membership passed +205: ok 10651 # correct SSSR count +205: ok 10652 # ring membership passed +205: ok 10653 # correct SSSR count +205: ok 10654 # ring membership passed +205: ok 10655 # correct SSSR count +205: ok 10656 # ring membership passed +205: ok 10657 # correct SSSR count +205: ok 10658 # ring membership passed +205: ok 10659 # correct SSSR count +205: ok 10660 # ring membership passed +205: ok 10661 # correct SSSR count +205: ok 10662 # ring membership passed +205: ok 10663 # correct SSSR count +205: ok 10664 # ring membership passed +205: ok 10665 # correct SSSR count +205: ok 10666 # ring membership passed +205: ok 10667 # correct SSSR count +205: ok 10668 # ring membership passed +205: ok 10669 # correct SSSR count +205: ok 10670 # ring membership passed +205: ok 10671 # correct SSSR count +205: ok 10672 # ring membership passed +205: ok 10673 # correct SSSR count +205: ok 10674 # ring membership passed +205: ok 10675 # correct SSSR count +205: ok 10676 # ring membership passed +205: ok 10677 # correct SSSR count +205: ok 10678 # ring membership passed +205: ok 10679 # correct SSSR count +205: ok 10680 # ring membership passed +205: ok 10681 # correct SSSR count +205: ok 10682 # ring membership passed +205: ok 10683 # correct SSSR count +205: ok 10684 # ring membership passed +205: ok 10685 # correct SSSR count +205: ok 10686 # ring membership passed +205: ok 10687 # correct ring bond data +205: ok 10688 # correct ring bond data +205: ok 10689 # correct ring bond data +205: ok 10690 # correct ring bond data +205: ok 10691 # correct ring bond data +205: ok 10692 # correct ring bond data +205: ok 10693 # correct ring bond data +205: ok 10694 # correct ring bond data +205: ok 10695 # correct ring bond data +205: ok 10696 # correct ring bond data +205: ok 10697 # correct ring bond data +205: ok 10698 # correct ring bond data +205: ok 10699 # correct ring bond data +205: ok 10700 # correct ring bond data +205: ok 10701 # correct ring bond data +205: ok 10702 # correct ring bond data +205: ok 10703 # correct ring bond data +205: ok 10704 # correct ring bond data +205: ok 10705 # correct ring bond data +205: ok 10706 # SSSR size matches reference +205: ok 10707 # correct SSSR count +205: ok 10708 # ring membership passed +205: ok 10709 # correct SSSR count +205: ok 10710 # ring membership passed +205: ok 10711 # correct SSSR count +205: ok 10712 # ring membership passed +205: ok 10713 # correct SSSR count +205: ok 10714 # ring membership passed +205: ok 10715 # correct SSSR count +205: ok 10716 # ring membership passed +205: ok 10717 # correct SSSR count +205: ok 10718 # ring membership passed +205: ok 10719 # correct SSSR count +205: ok 10720 # ring membership passed +205: ok 10721 # correct SSSR count +205: ok 10722 # ring membership passed +205: ok 10723 # correct SSSR count +205: ok 10724 # ring membership passed +205: ok 10725 # correct SSSR count +205: ok 10726 # ring membership passed +205: ok 10727 # correct SSSR count +205: ok 10728 # ring membership passed +205: ok 10729 # correct SSSR count +205: ok 10730 # ring membership passed +205: ok 10731 # correct SSSR count +205: ok 10732 # ring membership passed +205: ok 10733 # correct SSSR count +205: ok 10734 # ring membership passed +205: ok 10735 # correct SSSR count +205: ok 10736 # ring membership passed +205: ok 10737 # correct SSSR count +205: ok 10738 # ring membership passed +205: ok 10739 # correct SSSR count +205: ok 10740 # ring membership passed +205: ok 10741 # correct SSSR count +205: ok 10742 # ring membership passed +205: ok 10743 # correct SSSR count +205: ok 10744 # ring membership passed +205: ok 10745 # correct ring bond data +205: ok 10746 # correct ring bond data +205: ok 10747 # correct ring bond data +205: ok 10748 # correct ring bond data +205: ok 10749 # correct ring bond data +205: ok 10750 # correct ring bond data +205: ok 10751 # correct ring bond data +205: ok 10752 # correct ring bond data +205: ok 10753 # correct ring bond data +205: ok 10754 # correct ring bond data +205: ok 10755 # correct ring bond data +205: ok 10756 # correct ring bond data +205: ok 10757 # correct ring bond data +205: ok 10758 # correct ring bond data +205: ok 10759 # correct ring bond data +205: ok 10760 # correct ring bond data +205: ok 10761 # SSSR size matches reference +205: ok 10762 # correct SSSR count +205: ok 10763 # ring membership passed +205: ok 10764 # correct SSSR count +205: ok 10765 # ring membership passed +205: ok 10766 # correct SSSR count +205: ok 10767 # ring membership passed +205: ok 10768 # correct SSSR count +205: ok 10769 # ring membership passed +205: ok 10770 # correct SSSR count +205: ok 10771 # ring membership passed +205: ok 10772 # correct SSSR count +205: ok 10773 # ring membership passed +205: ok 10774 # correct SSSR count +205: ok 10775 # ring membership passed +205: ok 10776 # correct SSSR count +205: ok 10777 # ring membership passed +205: ok 10778 # correct SSSR count +205: ok 10779 # ring membership passed +205: ok 10780 # correct SSSR count +205: ok 10781 # ring membership passed +205: ok 10782 # correct SSSR count +205: ok 10783 # ring membership passed +205: ok 10784 # correct SSSR count +205: ok 10785 # ring membership passed +205: ok 10786 # correct SSSR count +205: ok 10787 # ring membership passed +205: ok 10788 # correct SSSR count +205: ok 10789 # ring membership passed +205: ok 10790 # correct SSSR count +205: ok 10791 # ring membership passed +205: ok 10792 # correct ring bond data +205: ok 10793 # correct ring bond data +205: ok 10794 # correct ring bond data +205: ok 10795 # correct ring bond data +205: ok 10796 # correct ring bond data +205: ok 10797 # correct ring bond data +205: ok 10798 # correct ring bond data +205: ok 10799 # correct ring bond data +205: ok 10800 # correct ring bond data +205: ok 10801 # correct ring bond data +205: ok 10802 # correct ring bond data +205: ok 10803 # correct ring bond data +205: ok 10804 # correct ring bond data +205: ok 10805 # correct ring bond data +205: ok 10806 # correct ring bond data +205: ok 10807 # SSSR size matches reference +205: ok 10808 # correct SSSR count +205: ok 10809 # ring membership passed +205: ok 10810 # correct SSSR count +205: ok 10811 # ring membership passed +205: ok 10812 # correct SSSR count +205: ok 10813 # ring membership passed +205: ok 10814 # correct SSSR count +205: ok 10815 # ring membership passed +205: ok 10816 # correct SSSR count +205: ok 10817 # ring membership passed +205: ok 10818 # correct SSSR count +205: ok 10819 # ring membership passed +205: ok 10820 # correct SSSR count +205: ok 10821 # ring membership passed +205: ok 10822 # correct SSSR count +205: ok 10823 # ring membership passed +205: ok 10824 # correct SSSR count +205: ok 10825 # ring membership passed +205: ok 10826 # correct SSSR count +205: ok 10827 # ring membership passed +205: ok 10828 # correct SSSR count +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0s_331.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0x_t44.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y1d_fhi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2b_dee.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2c_3de.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2d_4de.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2e_5de.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2f_wai.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2g_cl3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2h_6de.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2k_7de.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3u_uiq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3v_uir.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3w_uip.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3x_uib.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y57_mpz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y59_tl1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5a_tl2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5b_tl3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5v_ne8.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5w_nez.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5x_e89.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) 185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) @@ -133032,12 +127634,6 @@ 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1urw_i1p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1usn_in9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ut6_a8n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utt_cp8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utz_pf3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu7_bi2.sdf 185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) 185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) 185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) @@ -133083,6 +127679,9 @@ 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) 185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6a_aaz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6b_aax.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6o_mji.sdf 185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) 185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) 185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) @@ -133131,6 +127730,1927 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) 185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6r_mtm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y8j_sts.sdf +205: ok 10829 # ring membership passed +205: ok 10830 # correct SSSR count +205: ok 10831 # ring membership passed +205: ok 10832 # correct SSSR count +205: ok 10833 # ring membership passed +205: ok 10834 # correct SSSR count +205: ok 10835 # ring membership passed +205: ok 10836 # correct ring bond data +205: ok 10837 # correct ring bond data +205: ok 10838 # correct ring bond data +205: ok 10839 # correct ring bond data +205: ok 10840 # correct ring bond data +205: ok 10841 # correct ring bond data +205: ok 10842 # correct ring bond data +205: ok 10843 # correct ring bond data +205: ok 10844 # correct ring bond data +205: ok 10845 # correct ring bond data +205: ok 10846 # correct ring bond data +205: ok 10847 # correct ring bond data +205: ok 10848 # correct ring bond data +205: ok 10849 # correct ring bond data +205: ok 10850 # correct ring bond data +205: ok 10851 # correct ring bond data +205: ok 10852 # SSSR size matches reference +205: ok 10853 # correct SSSR count +205: ok 10854 # ring membership passed +205: ok 10855 # correct SSSR count +205: ok 10856 # ring membership passed +205: ok 10857 # correct SSSR count +205: ok 10858 # ring membership passed +205: ok 10859 # correct SSSR count +205: ok 10860 # ring membership passed +205: ok 10861 # correct SSSR count +205: ok 10862 # ring membership passed +205: ok 10863 # correct SSSR count +205: ok 10864 # ring membership passed +205: ok 10865 # correct SSSR count +205: ok 10866 # ring membership passed +205: ok 10867 # correct SSSR count +205: ok 10868 # ring membership passed +205: ok 10869 # correct SSSR count +205: ok 10870 # ring membership passed +205: ok 10871 # correct SSSR count +205: ok 10872 # ring membership passed +205: ok 10873 # correct SSSR count +205: ok 10874 # ring membership passed +205: ok 10875 # correct SSSR count +205: ok 10876 # ring membership passed +205: ok 10877 # correct SSSR count +205: ok 10878 # ring membership passed +205: ok 10879 # correct SSSR count +205: ok 10880 # ring membership passed +205: ok 10881 # correct SSSR count +205: ok 10882 # ring membership passed +205: ok 10883 # correct ring bond data +205: ok 10884 # correct ring bond data +205: ok 10885 # correct ring bond data +205: ok 10886 # correct ring bond data +205: ok 10887 # correct ring bond data +205: ok 10888 # correct ring bond data +205: ok 10889 # correct ring bond data +205: ok 10890 # correct ring bond data +205: ok 10891 # correct ring bond data +205: ok 10892 # correct ring bond data +205: ok 10893 # correct ring bond data +205: ok 10894 # correct ring bond data +205: ok 10895 # correct ring bond data +205: ok 10896 # correct ring bond data +205: ok 10897 # correct ring bond data +205: ok 10898 # correct ring bond data +205: ok 10899 # correct ring bond data +205: ok 10900 # correct ring bond data +205: ok 10901 # SSSR size matches reference +205: ok 10902 # correct SSSR count +205: ok 10903 # ring membership passed +205: ok 10904 # correct SSSR count +205: ok 10905 # ring membership passed +205: ok 10906 # correct SSSR count +205: ok 10907 # ring membership passed +205: ok 10908 # correct SSSR count +205: ok 10909 # ring membership passed +205: ok 10910 # correct SSSR count +205: ok 10911 # ring membership passed +205: ok 10912 # correct SSSR count +205: ok 10913 # ring membership passed +205: ok 10914 # correct SSSR count +205: ok 10915 # ring membership passed +205: ok 10916 # correct SSSR count +205: ok 10917 # ring membership passed +205: ok 10918 # correct SSSR count +205: ok 10919 # ring membership passed +205: ok 10920 # correct SSSR count +205: ok 10921 # ring membership passed +205: ok 10922 # correct SSSR count +205: ok 10923 # ring membership passed +205: ok 10924 # correct SSSR count +205: ok 10925 # ring membership passed +205: ok 10926 # correct SSSR count +205: ok 10927 # ring membership passed +205: ok 10928 # correct SSSR count +205: ok 10929 # ring membership passed +205: ok 10930 # correct SSSR count +205: ok 10931 # ring membership passed +205: ok 10932 # correct SSSR count +205: ok 10933 # ring membership passed +205: ok 10934 # correct SSSR count +205: ok 10935 # ring membership passed +205: ok 10936 # correct ring bond data +205: ok 10937 # correct ring bond data +205: ok 10938 # correct ring bond data +205: ok 10939 # correct ring bond data +205: ok 10940 # correct ring bond data +205: ok 10941 # correct ring bond data +205: ok 10942 # correct ring bond data +205: ok 10943 # correct ring bond data +205: ok 10944 # correct ring bond data +205: ok 10945 # correct ring bond data +205: ok 10946 # correct ring bond data +205: ok 10947 # correct ring bond data +205: ok 10948 # correct ring bond data +205: ok 10949 # correct ring bond data +205: ok 10950 # correct ring bond data +205: ok 10951 # correct ring bond data +205: ok 10952 # correct ring bond data +205: ok 10953 # correct ring bond data +205: ok 10954 # correct ring bond data +205: ok 10955 # correct ring bond data +205: ok 10956 # correct ring bond data +205: ok 10957 # correct ring bond data +205: ok 10958 # correct ring bond data +205: ok 10959 # correct ring bond data +205: ok 10960 # correct ring bond data +205: ok 10961 # correct ring bond data +205: ok 10962 # correct ring bond data +205: ok 10963 # correct ring bond data +205: ok 10964 # correct ring bond data +205: ok 10965 # correct ring bond data +205: ok 10966 # correct ring bond data +205: ok 10967 # correct ring bond data +205: ok 10968 # correct ring bond data +205: ok 10969 # correct ring bond data +205: ok 10970 # correct ring bond data +205: ok 10971 # correct ring bond data +205: ok 10972 # correct ring bond data +205: ok 10973 # correct ring bond data +205: ok 10974 # SSSR size matches reference +205: ok 10975 # correct SSSR count +205: ok 10976 # ring membership passed +205: ok 10977 # correct SSSR count +205: ok 10978 # ring membership passed +205: ok 10979 # correct SSSR count +205: ok 10980 # ring membership passed +205: ok 10981 # correct SSSR count +205: ok 10982 # ring membership passed +205: ok 10983 # correct SSSR count +205: ok 10984 # ring membership passed +205: ok 10985 # correct SSSR count +205: ok 10986 # ring membership passed +205: ok 10987 # correct SSSR count +205: ok 10988 # ring membership passed +205: ok 10989 # correct SSSR count +205: ok 10990 # ring membership passed +205: ok 10991 # correct SSSR count +205: ok 10992 # ring membership passed +205: ok 10993 # correct SSSR count +205: ok 10994 # ring membership passed +205: ok 10995 # correct SSSR count +205: ok 10996 # ring membership passed +205: ok 10997 # correct SSSR count +205: ok 10998 # ring membership passed +205: ok 10999 # correct SSSR count +205: ok 11000 # ring membership passed +205: ok 11001 # correct SSSR count +205: ok 11002 # ring membership passed +205: ok 11003 # correct SSSR count +205: ok 11004 # ring membership passed +205: ok 11005 # correct SSSR count +205: ok 11006 # ring membership passed +205: ok 11007 # correct SSSR count +205: ok 11008 # ring membership passed +205: ok 11009 # correct SSSR count +205: ok 11010 # ring membership passed +205: ok 11011 # correct SSSR count +205: ok 11012 # ring membership passed +205: ok 11013 # correct SSSR count +205: ok 11014 # ring membership passed +205: ok 11015 # correct SSSR count +205: ok 11016 # ring membership passed +205: ok 11017 # correct SSSR count +205: ok 11018 # ring membership passed +205: ok 11019 # correct SSSR count +205: ok 11020 # ring membership passed +205: ok 11021 # correct SSSR count +205: ok 11022 # ring membership passed +205: ok 11023 # correct SSSR count +205: ok 11024 # ring membership passed +205: ok 11025 # correct SSSR count +205: ok 11026 # ring membership passed +205: ok 11027 # correct SSSR count +205: ok 11028 # ring membership passed +205: ok 11029 # correct SSSR count +205: ok 11030 # ring membership passed +205: ok 11031 # correct SSSR count +205: ok 11032 # ring membership passed +205: ok 11033 # correct SSSR count +205: ok 11034 # ring membership passed +205: ok 11035 # correct SSSR count +205: ok 11036 # ring membership passed +205: ok 11037 # correct SSSR count +205: ok 11038 # ring membership passed +205: ok 11039 # correct SSSR count +205: ok 11040 # ring membership passed +205: ok 11041 # correct SSSR count +205: ok 11042 # ring membership passed +205: ok 11043 # correct SSSR count +205: ok 11044 # ring membership passed +205: ok 11045 # correct SSSR count +205: ok 11046 # ring membership passed +205: ok 11047 # correct ring bond data +205: ok 11048 # correct ring bond data +205: ok 11049 # correct ring bond data +205: ok 11050 # correct ring bond data +205: ok 11051 # correct ring bond data +205: ok 11052 # correct ring bond data +205: ok 11053 # correct ring bond data +205: ok 11054 # correct ring bond data +205: ok 11055 # correct ring bond data +205: ok 11056 # correct ring bond data +205: ok 11057 # correct ring bond data +205: ok 11058 # correct ring bond data +205: ok 11059 # correct ring bond data +205: ok 11060 # correct ring bond data +205: ok 11061 # correct ring bond data +205: ok 11062 # SSSR size matches reference +205: ok 11063 # correct SSSR count +205: ok 11064 # ring membership passed +205: ok 11065 # correct SSSR count +205: ok 11066 # ring membership passed +205: ok 11067 # correct SSSR count +205: ok 11068 # ring membership passed +205: ok 11069 # correct SSSR count +205: ok 11070 # ring membership passed +205: ok 11071 # correct SSSR count +205: ok 11072 # ring membership passed +205: ok 11073 # correct SSSR count +205: ok 11074 # ring membership passed +205: ok 11075 # correct SSSR count +205: ok 11076 # ring membership passed +205: ok 11077 # correct SSSR count +205: ok 11078 # ring membership passed +177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 5 (-127.758, 175.179, -201.805) (-127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) +177: bond (-105.528, 167.839, -204.493) (-105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) +177: angle ( -0.037, 0.417, 0.081) ( -0.030, 0.425, 0.086) ( 0.03, 0.36, 0.04) +177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.266, 6.864, 2.694) (-22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 6 (-127.758, -175.256, -201.805) (-127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) +177: bond (-105.528, -167.895, -204.493) (-105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) +177: angle ( -0.037, -0.434, 0.081) ( -0.030, -0.425, 0.086) ( 0.03, 0.38, 0.04) +177: torsion ( 0.072, -0.062, -0.086) ( 0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.266, -6.865, 2.694) (-22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 7 (-280.461, 79.113, -45.579) (-280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) +177: bond (-269.822, 65.096, -61.045) (-269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) +177: angle ( 0.372, 0.172, -0.097) ( 0.379, 0.180, -0.092) ( 0.27, 0.15, 0.05) +177: torsion ( 0.076, 0.077, 0.128) ( 0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.087, 13.768, 15.435) (-11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 8 (-280.461, -79.182, -45.579) (-280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) +177: bond (-269.822, -65.145, -61.045) (-269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) +177: angle ( 0.372, -0.189, -0.097) ( 0.379, -0.180, -0.092) ( 0.27, 0.16, 0.05) +177: torsion ( 0.076, -0.079, 0.128) ( 0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.087, -13.769, 15.435) (-11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) +177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) +177: angle ( 0.417, -0.092, 0.023) ( 0.425, -0.086, 0.030) ( 0.36, 0.05, 0.02) +177: torsion ( 0.059, 0.081, -0.075) ( 0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.864, -2.694, 22.265) ( 6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 10 ( 45.542, 280.385, 79.113) ( 45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) +177: bond ( 61.024, 269.764, 65.096) ( 61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) +177: angle ( 0.087, -0.386, 0.172) ( 0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) +177: torsion ( -0.134, -0.078, 0.077) ( -0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.435, 11.087, 13.768) (-15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) +205: ok 11079 # correct SSSR count +205: ok 11080 # ring membership passed +205: ok 11081 # correct SSSR count +205: ok 11082 # ring membership passed +205: ok 11083 # correct SSSR count +205: ok 11084 # ring membership passed +205: ok 11085 # correct SSSR count +205: ok 11086 # ring membership passed +205: ok 11087 # correct SSSR count +205: ok 11088 # ring membership passed +205: ok 11089 # correct SSSR count +205: ok 11090 # ring membership passed +205: ok 11091 # correct ring bond data +205: ok 11092 # correct ring bond data +205: ok 11093 # correct ring bond data +205: ok 11094 # correct ring bond data +205: ok 11095 # correct ring bond data +205: ok 11096 # correct ring bond data +205: ok 11097 # correct ring bond data +205: ok 11098 # correct ring bond data +205: ok 11099 # correct ring bond data +205: ok 11100 # correct ring bond data +205: ok 11101 # correct ring bond data +205: ok 11102 # correct ring bond data +205: ok 11103 # correct ring bond data +205: ok 11104 # correct ring bond data +205: ok 11105 # correct ring bond data +205: ok 11106 # correct ring bond data +205: ok 11107 # correct ring bond data +205: ok 11108 # correct ring bond data +205: ok 11109 # correct ring bond data +205: ok 11110 # correct ring bond data +205: ok 11111 # correct ring bond data +205: ok 11112 # correct ring bond data +205: ok 11113 # correct ring bond data +205: ok 11114 # correct ring bond data +205: ok 11115 # correct ring bond data +205: ok 11116 # SSSR size matches reference +205: ok 11117 # correct SSSR count +205: ok 11118 # ring membership passed +205: ok 11119 # correct SSSR count +205: ok 11120 # ring membership passed +205: ok 11121 # correct SSSR count +205: ok 11122 # ring membership passed +205: ok 11123 # correct SSSR count +205: ok 11124 # ring membership passed +205: ok 11125 # correct SSSR count +205: ok 11126 # ring membership passed +205: ok 11127 # correct SSSR count +205: ok 11128 # ring membership passed +205: ok 11129 # correct SSSR count +205: ok 11130 # ring membership passed +205: ok 11131 # correct SSSR count +205: ok 11132 # ring membership passed +205: ok 11133 # correct SSSR count +205: ok 11134 # ring membership passed +205: ok 11135 # correct SSSR count +205: ok 11136 # ring membership passed +205: ok 11137 # correct SSSR count +205: ok 11138 # ring membership passed +205: ok 11139 # correct SSSR count +205: ok 11140 # ring membership passed +205: ok 11141 # correct SSSR count +205: ok 11142 # ring membership passed +205: ok 11143 # correct SSSR count +205: ok 11144 # ring membership passed +205: ok 11145 # correct SSSR count +205: ok 11146 # ring membership passed +205: ok 11147 # correct SSSR count +205: ok 11148 # ring membership passed +205: ok 11149 # correct SSSR count +205: ok 11150 # ring membership passed +205: ok 11151 # correct SSSR count +205: ok 11152 # ring membership passed +205: ok 11153 # correct SSSR count +205: ok 11154 # ring membership passed +205: ok 11155 # correct SSSR count +205: ok 11156 # ring membership passed +205: ok 11157 # correct SSSR count +205: ok 11158 # ring membership passed +205: ok 11159 # correct SSSR count +205: ok 11160 # ring membership passed +205: ok 11161 # correct SSSR count +205: ok 11162 # ring membership passed +205: ok 11163 # correct ring bond data +205: ok 11164 # correct ring bond data +205: ok 11165 # correct ring bond data +205: ok 11166 # correct ring bond data +205: ok 11167 # correct ring bond data +205: ok 11168 # correct ring bond data +205: ok 11169 # correct ring bond data +205: ok 11170 # correct ring bond data +205: ok 11171 # correct ring bond data +205: ok 11172 # correct ring bond data +205: ok 11173 # correct ring bond data +205: ok 11174 # correct ring bond data +205: ok 11175 # correct ring bond data +205: ok 11176 # correct ring bond data +205: ok 11177 # correct ring bond data +205: ok 11178 # correct ring bond data +205: ok 11179 # correct ring bond data +205: ok 11180 # correct ring bond data +205: ok 11181 # correct ring bond data +205: ok 11182 # correct ring bond data +205: ok 11183 # SSSR size matches reference +205: ok 11184 # correct SSSR count +205: ok 11185 # ring membership passed +205: ok 11186 # correct SSSR count +205: ok 11187 # ring membership passed +205: ok 11188 # correct SSSR count +205: ok 11189 # ring membership passed +205: ok 11190 # correct SSSR count +205: ok 11191 # ring membership passed +205: ok 11192 # correct SSSR count +205: ok 11193 # ring membership passed +205: ok 11194 # correct SSSR count +205: ok 11195 # ring membership passed +205: ok 11196 # correct SSSR count +205: ok 11197 # ring membership passed +205: ok 11198 # correct SSSR count +205: ok 11199 # ring membership passed +205: ok 11200 # correct SSSR count +205: ok 11201 # ring membership passed +205: ok 11202 # correct SSSR count +205: ok 11203 # ring membership passed +205: ok 11204 # correct SSSR count +205: ok 11205 # ring membership passed +205: ok 11206 # correct SSSR count +205: ok 11207 # ring membership passed +205: ok 11208 # correct SSSR count +205: ok 11209 # ring membership passed +205: ok 11210 # correct SSSR count +205: ok 11211 # ring membership passed +205: ok 11212 # correct SSSR count +205: ok 11213 # ring membership passed +205: ok 11214 # correct SSSR count +205: ok 11215 # ring membership passed +205: ok 11216 # correct SSSR count +205: ok 11217 # ring membership passed +205: ok 11218 # correct SSSR count +205: ok 11219 # ring membership passed +205: ok 11220 # correct ring bond data +205: ok 11221 # correct ring bond data +205: ok 11222 # correct ring bond data +205: ok 11223 # correct ring bond data +205: ok 11224 # correct ring bond data +205: ok 11225 # correct ring bond data +205: ok 11226 # correct ring bond data +205: ok 11227 # correct ring bond data +205: ok 11228 # correct ring bond data +205: ok 11229 # correct ring bond data +205: ok 11230 # correct ring bond data +205: ok 11231 # correct ring bond data +205: ok 11232 # correct ring bond data +205: ok 11233 # correct ring bond data +205: ok 11234 # correct ring bond data +205: ok 11235 # correct ring bond data +205: ok 11236 # correct ring bond data +205: ok 11237 # correct ring bond data +205: ok 11238 # correct ring bond data +205: ok 11239 # correct ring bond data +205: ok 11240 # SSSR size matches reference +205: ok 11241 # correct SSSR count +205: ok 11242 # ring membership passed +205: ok 11243 # correct SSSR count +205: ok 11244 # ring membership passed +205: ok 11245 # correct SSSR count +205: ok 11246 # ring membership passed +205: ok 11247 # correct SSSR count +205: ok 11248 # ring membership passed +205: ok 11249 # correct SSSR count +205: ok 11250 # ring membership passed +205: ok 11251 # correct SSSR count +205: ok 11252 # ring membership passed +205: ok 11253 # correct SSSR count +205: ok 11254 # ring membership passed +205: ok 11255 # correct SSSR count +205: ok 11256 # ring membership passed +205: ok 11257 # correct SSSR count +205: ok 11258 # ring membership passed +205: ok 11259 # correct SSSR count +205: ok 11260 # ring membership passed +205: ok 11261 # correct SSSR count +205: ok 11262 # ring membership passed +205: ok 11263 # correct SSSR count +205: ok 11264 # ring membership passed +205: ok 11265 # correct SSSR count +205: ok 11266 # ring membership passed +205: ok 11267 # correct SSSR count +205: ok 11268 # ring membership passed +205: ok 11269 # correct SSSR count +205: ok 11270 # ring membership passed +205: ok 11271 # correct SSSR count +205: ok 11272 # ring membership passed +205: ok 11273 # correct SSSR count +205: ok 11274 # ring membership passed +205: ok 11275 # correct SSSR count +205: ok 11276 # ring membership passed +205: ok 11277 # correct ring bond data +205: ok 11278 # correct ring bond data +205: ok 11279 # correct ring bond data +205: ok 11280 # correct ring bond data +205: ok 11281 # correct ring bond data +205: ok 11282 # correct ring bond data +205: ok 11283 # correct ring bond data +205: ok 11284 # correct ring bond data +205: ok 11285 # correct ring bond data +205: ok 11286 # correct ring bond data +205: ok 11287 # correct ring bond data +205: ok 11288 # correct ring bond data +205: ok 11289 # correct ring bond data +205: ok 11290 # correct ring bond data +205: ok 11291 # correct ring bond data +205: ok 11292 # correct ring bond data +205: ok 11293 # correct ring bond data +205: ok 11294 # SSSR size matches reference +205: ok 11295 # correct SSSR count +205: ok 11296 # ring membership passed +205: ok 11297 # correct SSSR count +205: ok 11298 # ring membership passed +205: ok 11299 # correct SSSR count +205: ok 11300 # ring membership passed +205: ok 11301 # correct SSSR count +205: ok 11302 # ring membership passed +205: ok 11303 # correct SSSR count +205: ok 11304 # ring membership passed +205: ok 11305 # correct SSSR count +205: ok 11306 # ring membership passed +205: ok 11307 # correct SSSR count +205: ok 11308 # ring membership passed +205: ok 11309 # correct SSSR count +205: ok 11310 # ring membership passed +205: ok 11311 # correct SSSR count +205: ok 11312 # ring membership passed +205: ok 11313 # correct SSSR count +205: ok 11314 # ring membership passed +205: ok 11315 # correct SSSR count +205: ok 11316 # ring membership passed +205: ok 11317 # correct SSSR count +205: ok 11318 # ring membership passed +205: ok 11319 # correct SSSR count +205: ok 11320 # ring membership passed +205: ok 11321 # correct SSSR count +205: ok 11322 # ring membership passed +205: ok 11323 # correct SSSR count +205: ok 11324 # ring membership passed +205: ok 11325 # correct SSSR count +205: ok 11326 # ring membership passed +205: ok 11327 # correct SSSR count +205: ok 11328 # ring membership passed +205: ok 11329 # correct ring bond data +205: ok 11330 # correct ring bond data +205: ok 11331 # correct ring bond data +205: ok 11332 # correct ring bond data +205: ok 11333 # correct ring bond data +205: ok 11334 # correct ring bond data +205: ok 11335 # correct ring bond data +205: ok 11336 # correct ring bond data +205: ok 11337 # correct ring bond data +205: ok 11338 # correct ring bond data +205: ok 11339 # correct ring bond data +205: ok 11340 # correct ring bond data +205: ok 11341 # correct ring bond data +205: ok 11342 # correct ring bond data +205: ok 11343 # correct ring bond data +205: ok 11344 # correct ring bond data +205: ok 11345 # correct ring bond data +205: ok 11346 # correct ring bond data +205: ok 11347 # correct ring bond data +205: ok 11348 # correct ring bond data +205: ok 11349 # correct ring bond data +205: ok 11350 # correct ring bond data +205: ok 11351 # correct ring bond data +205: ok 11352 # correct ring bond data +205: ok 11353 # correct ring bond data +205: ok 11354 # correct ring bond data +205: ok 11355 # correct ring bond data +205: ok 11356 # correct ring bond data +205: ok 11357 # correct ring bond data +205: ok 11358 # correct ring bond data +205: ok 11359 # correct ring bond data +205: ok 11360 # SSSR size matches reference +205: ok 11361 # correct SSSR count +205: ok 11362 # ring membership passed +205: ok 11363 # correct SSSR count +205: ok 11364 # ring membership passed +205: ok 11365 # correct SSSR count +205: ok 11366 # ring membership passed +205: ok 11367 # correct SSSR count +205: ok 11368 # ring membership passed +205: ok 11369 # correct SSSR count +205: ok 11370 # ring membership passed +205: ok 11371 # correct SSSR count +205: ok 11372 # ring membership passed +205: ok 11373 # correct SSSR count +205: ok 11374 # ring membership passed +205: ok 11375 # correct SSSR count +205: ok 11376 # ring membership passed +205: ok 11377 # correct SSSR count +205: ok 11378 # ring membership passed +205: ok 11379 # correct SSSR count +205: ok 11380 # ring membership passed +205: ok 11381 # correct SSSR count +205: ok 11382 # ring membership passed +205: ok 11383 # correct SSSR count +205: ok 11384 # ring membership passed +205: ok 11385 # correct SSSR count +205: ok 11386 # ring membership passed +205: ok 11387 # correct SSSR count +205: ok 11388 # ring membership passed +205: ok 11389 # correct SSSR count +205: ok 11390 # ring membership passed +205: ok 11391 # correct SSSR count +205: ok 11392 # ring membership passed +205: ok 11393 # correct SSSR count +205: ok 11394 # ring membership passed +205: ok 11395 # correct SSSR count +205: ok 11396 # ring membership passed +205: ok 11397 # correct SSSR count +205: ok 11398 # ring membership passed +205: ok 11399 # correct SSSR count +205: ok 11400 # ring membership passed +205: ok 11401 # correct SSSR count +205: ok 11402 # ring membership passed +205: ok 11403 # correct SSSR count +205: ok 11404 # ring membership passed +205: ok 11405 # correct SSSR count +205: ok 11406 # ring membership passed +205: ok 11407 # correct SSSR count +205: ok 11408 # ring membership passed +205: ok 11409 # correct SSSR count +205: ok 11410 # ring membership passed +205: ok 11411 # correct SSSR count +205: ok 11412 # ring membership passed +205: ok 11413 # correct SSSR count +205: ok 11414 # ring membership passed +205: ok 11415 # correct SSSR count +205: ok 11416 # ring membership passed +205: ok 11417 # correct SSSR count +205: ok 11418 # ring membership passed +205: ok 11419 # correct ring bond data +205: ok 11420 # correct ring bond data +205: ok 11421 # correct ring bond data +205: ok 11422 # correct ring bond data +205: ok 11423 # correct ring bond data +205: ok 11424 # correct ring bond data +205: ok 11425 # correct ring bond data +205: ok 11426 # correct ring bond data +205: ok 11427 # correct ring bond data +205: ok 11428 # correct ring bond data +205: ok 11429 # correct ring bond data +205: ok 11430 # correct ring bond data +205: ok 11431 # correct ring bond data +205: ok 11432 # correct ring bond data +205: ok 11433 # correct ring bond data +205: ok 11434 # correct ring bond data +205: ok 11435 # correct ring bond data +205: ok 11436 # correct ring bond data +205: ok 11437 # correct ring bond data +205: ok 11438 # SSSR size matches reference +205: ok 11439 # correct SSSR count +205: ok 11440 # ring membership passed +205: ok 11441 # correct SSSR count +205: ok 11442 # ring membership passed +205: ok 11443 # correct SSSR count +205: ok 11444 # ring membership passed +205: ok 11445 # correct SSSR count +205: ok 11446 # ring membership passed +205: ok 11447 # correct SSSR count +205: ok 11448 # ring membership passed +205: ok 11449 # correct SSSR count +205: ok 11450 # ring membership passed +205: ok 11451 # correct SSSR count +205: ok 11452 # ring membership passed +205: ok 11453 # correct SSSR count +205: ok 11454 # ring membership passed +205: ok 11455 # correct SSSR count +205: ok 11456 # ring membership passed +205: ok 11457 # correct SSSR count +205: ok 11458 # ring membership passed +205: ok 11459 # correct SSSR count +205: ok 11460 # ring membership passed +205: ok 11461 # correct SSSR count +205: ok 11462 # ring membership passed +205: ok 11463 # correct SSSR count +205: ok 11464 # ring membership passed +205: ok 11465 # correct SSSR count +205: ok 11466 # ring membership passed +205: ok 11467 # correct SSSR count +205: ok 11468 # ring membership passed +205: ok 11469 # correct SSSR count +205: ok 11470 # ring membership passed +205: ok 11471 # correct SSSR count +205: ok 11472 # ring membership passed +205: ok 11473 # correct SSSR count +205: ok 11474 # ring membership passed +205: ok 11475 # correct ring bond data +205: ok 11476 # correct ring bond data +205: ok 11477 # correct ring bond data +205: ok 11478 # correct ring bond data +205: ok 11479 # correct ring bond data +205: ok 11480 # correct ring bond data +205: ok 11481 # correct ring bond data +205: ok 11482 # correct ring bond data +205: ok 11483 # correct ring bond data +205: ok 11484 # correct ring bond data +205: ok 11485 # correct ring bond data +205: ok 11486 # correct ring bond data +205: ok 11487 # correct ring bond data +205: ok 11488 # correct ring bond data +205: ok 11489 # correct ring bond data +205: ok 11490 # correct ring bond data +205: ok 11491 # correct ring bond data +205: ok 11492 # correct ring bond data +205: ok 11493 # correct ring bond data +205: ok 11494 # correct ring bond data +205: ok 11495 # SSSR size matches reference +205: ok 11496 # correct SSSR count +205: ok 11497 # ring membership passed +205: ok 11498 # correct SSSR count +205: ok 11499 # ring membership passed +205: ok 11500 # correct SSSR count +205: ok 11501 # ring membership passed +205: ok 11502 # correct SSSR count +205: ok 11503 # ring membership passed +205: ok 11504 # correct SSSR count +205: ok 11505 # ring membership passed +205: ok 11506 # correct SSSR count +205: ok 11507 # ring membership passed +205: ok 11508 # correct SSSR count +205: ok 11509 # ring membership passed +205: ok 11510 # correct SSSR count +205: ok 11511 # ring membership passed +205: ok 11512 # correct SSSR count +205: ok 11513 # ring membership passed +205: ok 11514 # correct SSSR count +205: ok 11515 # ring membership passed +205: ok 11516 # correct SSSR count +205: ok 11517 # ring membership passed +205: ok 11518 # correct SSSR count +205: ok 11519 # ring membership passed +205: ok 11520 # correct SSSR count +205: ok 11521 # ring membership passed +205: ok 11522 # correct SSSR count +205: ok 11523 # ring membership passed +205: ok 11524 # correct SSSR count +205: ok 11525 # ring membership passed +205: ok 11526 # correct SSSR count +205: ok 11527 # ring membership passed +205: ok 11528 # correct SSSR count +205: ok 11529 # ring membership passed +205: ok 11530 # correct SSSR count +205: ok 11531 # ring membership passed +205: ok 11532 # correct SSSR count +205: ok 11533 # ring membership passed +205: ok 11534 # correct ring bond data +205: ok 11535 # correct ring bond data +205: ok 11536 # correct ring bond data +205: ok 11537 # correct ring bond data +205: ok 11538 # correct ring bond data +205: ok 11539 # correct ring bond data +205: ok 11540 # correct ring bond data +205: ok 11541 # correct ring bond data +205: ok 11542 # correct ring bond data +205: ok 11543 # correct ring bond data +205: ok 11544 # correct ring bond data +205: ok 11545 # correct ring bond data +205: ok 11546 # correct ring bond data +205: ok 11547 # correct ring bond data +205: ok 11548 # correct ring bond data +205: ok 11549 # correct ring bond data +205: ok 11550 # correct ring bond data +205: ok 11551 # correct ring bond data +205: ok 11552 # correct ring bond data +205: ok 11553 # correct ring bond data +205: ok 11554 # correct ring bond data +205: ok 11555 # SSSR size matches reference +205: ok 11556 # correct SSSR count +205: ok 11557 # ring membership passed +205: ok 11558 # correct SSSR count +205: ok 11559 # ring membership passed +205: ok 11560 # correct SSSR count +205: ok 11561 # ring membership passed +205: ok 11562 # correct SSSR count +205: ok 11563 # ring membership passed +205: ok 11564 # correct SSSR count +205: ok 11565 # ring membership passed +205: ok 11566 # correct SSSR count +205: ok 11567 # ring membership passed +205: ok 11568 # correct SSSR count +205: ok 11569 # ring membership passed +205: ok 11570 # correct SSSR count +205: ok 11571 # ring membership passed +205: ok 11572 # correct SSSR count +205: ok 11573 # ring membership passed +205: ok 11574 # correct SSSR count +205: ok 11575 # ring membership passed +205: ok 11576 # correct SSSR count +205: ok 11577 # ring membership passed +205: ok 11578 # correct SSSR count +205: ok 11579 # ring membership passed +205: ok 11580 # correct SSSR count +205: ok 11581 # ring membership passed +205: ok 11582 # correct SSSR count +205: ok 11583 # ring membership passed +205: ok 11584 # correct SSSR count +205: ok 11585 # ring membership passed +205: ok 11586 # correct SSSR count +205: ok 11587 # ring membership passed +205: ok 11588 # correct SSSR count +205: ok 11589 # ring membership passed +205: ok 11590 # correct SSSR count +205: ok 11591 # ring membership passed +205: ok 11592 # correct SSSR count +205: ok 11593 # ring membership passed +205: ok 11594 # correct SSSR count +205: ok 11595 # ring membership passed +205: ok 11596 # correct ring bond data +205: ok 11597 # correct ring bond data +205: ok 11598 # correct ring bond data +205: ok 11599 # correct ring bond data +205: ok 11600 # correct ring bond data +205: ok 11601 # correct ring bond data +205: ok 11602 # correct ring bond data +205: ok 11603 # correct ring bond data +205: ok 11604 # correct ring bond data +205: ok 11605 # correct ring bond data +205: ok 11606 # correct ring bond data +205: ok 11607 # correct ring bond data +205: ok 11608 # SSSR size matches reference +205: ok 11609 # correct SSSR count +205: ok 11610 # ring membership passed +205: ok 11611 # correct SSSR count +205: ok 11612 # ring membership passed +205: ok 11613 # correct SSSR count +205: ok 11614 # ring membership passed +205: ok 11615 # correct SSSR count +205: ok 11616 # ring membership passed +205: ok 11617 # correct SSSR count +205: ok 11618 # ring membership passed +205: ok 11619 # correct SSSR count +205: ok 11620 # ring membership passed +205: ok 11621 # correct SSSR count +205: ok 11622 # ring membership passed +205: ok 11623 # correct SSSR count +205: ok 11624 # ring membership passed +205: ok 11625 # correct SSSR count +205: ok 11626 # ring membership passed +205: ok 11627 # correct SSSR count +205: ok 11628 # ring membership passed +205: ok 11629 # correct SSSR count +205: ok 11630 # ring membership passed +205: ok 11631 # correct ring bond data +205: ok 11632 # correct ring bond data +205: ok 11633 # correct ring bond data +205: ok 11634 # correct ring bond data +205: ok 11635 # correct ring bond data +205: ok 11636 # correct ring bond data +205: ok 11637 # correct ring bond data +205: ok 11638 # correct ring bond data +205: ok 11639 # correct ring bond data +205: ok 11640 # correct ring bond data +205: ok 11641 # correct ring bond data +205: ok 11642 # correct ring bond data +205: ok 11643 # correct ring bond data +205: ok 11644 # correct ring bond data +205: ok 11645 # correct ring bond data +205: ok 11646 # correct ring bond data +205: ok 11647 # correct ring bond data +205: ok 11648 # correct ring bond data +205: ok 11649 # correct ring bond data +205: ok 11650 # correct ring bond data +205: ok 11651 # SSSR size matches reference +205: ok 11652 # correct SSSR count +205: ok 11653 # ring membership passed +205: ok 11654 # correct SSSR count +205: ok 11655 # ring membership passed +205: ok 11656 # correct SSSR count +205: ok 11657 # ring membership passed +205: ok 11658 # correct SSSR count +205: ok 11659 # ring membership passed +205: ok 11660 # correct SSSR count +205: ok 11661 # ring membership passed +205: ok 11662 # correct SSSR count +205: ok 11663 # ring membership passed +205: ok 11664 # correct SSSR count +205: ok 11665 # ring membership passed +205: ok 11666 # correct SSSR count +205: ok 11667 # ring membership passed +205: ok 11668 # correct SSSR count +205: ok 11669 # ring membership passed +205: ok 11670 # correct SSSR count +205: ok 11671 # ring membership passed +205: ok 11672 # correct SSSR count +205: ok 11673 # ring membership passed +205: ok 11674 # correct SSSR count +205: ok 11675 # ring membership passed +205: ok 11676 # correct SSSR count +205: ok 11677 # ring membership passed +205: ok 11678 # correct SSSR count +205: ok 11679 # ring membership passed +205: ok 11680 # correct SSSR count +205: ok 11681 # ring membership passed +205: ok 11682 # correct SSSR count +205: ok 11683 # ring membership passed +205: ok 11684 # correct SSSR count +205: ok 11685 # ring membership passed +205: ok 11686 # correct SSSR count +205: ok 11687 # ring membership passed +205: ok 11688 # correct SSSR count +205: ok 11689 # ring membership passed +205: ok 11690 # correct ring bond data +205: ok 11691 # correct ring bond data +205: ok 11692 # correct ring bond data +205: ok 11693 # correct ring bond data +205: ok 11694 # correct ring bond data +205: ok 11695 # correct ring bond data +205: ok 11696 # correct ring bond data +205: ok 11697 # correct ring bond data +205: ok 11698 # correct ring bond data +205: ok 11699 # correct ring bond data +205: ok 11700 # correct ring bond data +205: ok 11701 # correct ring bond data +205: ok 11702 # correct ring bond data +205: ok 11703 # SSSR size matches reference +205: ok 11704 # correct SSSR count +205: ok 11705 # ring membership passed +205: ok 11706 # correct SSSR count +205: ok 11707 # ring membership passed +205: ok 11708 # correct SSSR count +205: ok 11709 # ring membership passed +205: ok 11710 # correct SSSR count +205: ok 11711 # ring membership passed +205: ok 11712 # correct SSSR count +205: ok 11713 # ring membership passed +205: ok 11714 # correct SSSR count +205: ok 11715 # ring membership passed +205: ok 11716 # correct SSSR count +205: ok 11717 # ring membership passed +205: ok 11718 # correct SSSR count +205: ok 11719 # ring membership passed +205: ok 11720 # correct SSSR count +205: ok 11721 # ring membership passed +205: ok 11722 # correct SSSR count +205: ok 11723 # ring membership passed +205: ok 11724 # correct SSSR count +205: ok 11725 # ring membership passed +205: ok 11726 # correct SSSR count +205: ok 11727 # ring membership passed +205: ok 11728 # correct ring bond data +205: ok 11729 # correct ring bond data +205: ok 11730 # correct ring bond data +205: ok 11731 # correct ring bond data +205: ok 11732 # correct ring bond data +205: ok 11733 # correct ring bond data +205: ok 11734 # correct ring bond data +205: ok 11735 # correct ring bond data +205: ok 11736 # correct ring bond data +205: ok 11737 # correct ring bond data +205: ok 11738 # correct ring bond data +205: ok 11739 # correct ring bond data +205: ok 11740 # correct ring bond data +205: ok 11741 # correct ring bond data +205: ok 11742 # correct ring bond data +205: ok 11743 # correct ring bond data +205: ok 11744 # correct ring bond data +205: ok 11745 # correct ring bond data +205: ok 11746 # correct ring bond data +205: ok 11747 # correct ring bond data +205: ok 11748 # correct ring bond data +205: ok 11749 # correct ring bond data +205: ok 11750 # correct ring bond data +205: ok 11751 # correct ring bond data +205: ok 11752 # correct ring bond data +205: ok 11753 # correct ring bond data +205: ok 11754 # correct ring bond data +205: ok 11755 # correct ring bond data +205: ok 11756 # correct ring bond data +205: ok 11757 # SSSR size matches reference +205: ok 11758 # correct SSSR count +205: ok 11759 # ring membership passed +205: ok 11760 # correct SSSR count +205: ok 11761 # ring membership passed +205: ok 11762 # correct SSSR count +205: ok 11763 # ring membership passed +205: ok 11764 # correct SSSR count +205: ok 11765 # ring membership passed +205: ok 11766 # correct SSSR count +205: ok 11767 # ring membership passed +205: ok 11768 # correct SSSR count +205: ok 11769 # ring membership passed +205: ok 11770 # correct SSSR count +205: ok 11771 # ring membership passed +205: ok 11772 # correct SSSR count +205: ok 11773 # ring membership passed +205: ok 11774 # correct SSSR count +205: ok 11775 # ring membership passed +205: ok 11776 # correct SSSR count +205: ok 11777 # ring membership passed +205: ok 11778 # correct SSSR count +205: ok 11779 # ring membership passed +205: ok 11780 # correct SSSR count +205: ok 11781 # ring membership passed +205: ok 11782 # correct SSSR count +205: ok 11783 # ring membership passed +205: ok 11784 # correct SSSR count +205: ok 11785 # ring membership passed +205: ok 11786 # correct SSSR count +205: ok 11787 # ring membership passed +205: ok 11788 # correct SSSR count +205: ok 11789 # ring membership passed +205: ok 11790 # correct SSSR count +205: ok 11791 # ring membership passed +205: ok 11792 # correct SSSR count +205: ok 11793 # ring membership passed +205: ok 11794 # correct SSSR count +205: ok 11795 # ring membership passed +205: ok 11796 # correct SSSR count +205: ok 11797 # ring membership passed +205: ok 11798 # correct SSSR count +205: ok 11799 # ring membership passed +205: ok 11800 # correct SSSR count +205: ok 11801 # ring membership passed +205: ok 11802 # correct SSSR count +205: ok 11803 # ring membership passed +205: ok 11804 # correct SSSR count +205: ok 11805 # ring membership passed +205: ok 11806 # correct SSSR count +205: ok 11807 # ring membership passed +205: ok 11808 # correct SSSR count +205: ok 11809 # ring membership passed +205: ok 11810 # correct ring bond data +205: ok 11811 # correct ring bond data +205: ok 11812 # correct ring bond data +205: ok 11813 # correct ring bond data +205: ok 11814 # correct ring bond data +205: ok 11815 # correct ring bond data +205: ok 11816 # correct ring bond data +205: ok 11817 # correct ring bond data +205: ok 11818 # correct ring bond data +205: ok 11819 # correct ring bond data +205: ok 11820 # correct ring bond data +205: ok 11821 # correct ring bond data +205: ok 11822 # correct ring bond data +205: ok 11823 # correct ring bond data +205: ok 11824 # correct ring bond data +205: ok 11825 # correct ring bond data +205: ok 11826 # correct ring bond data +205: ok 11827 # correct ring bond data +205: ok 11828 # correct ring bond data +205: ok 11829 # correct ring bond data +205: ok 11830 # correct ring bond data +205: ok 11831 # correct ring bond data +205: ok 11832 # correct ring bond data +205: ok 11833 # correct ring bond data +205: ok 11834 # correct ring bond data +205: ok 11835 # correct ring bond data +205: ok 11836 # correct ring bond data +205: ok 11837 # correct ring bond data +205: ok 11838 # correct ring bond data +205: ok 11839 # correct ring bond data +205: ok 11840 # correct ring bond data +205: ok 11841 # SSSR size matches reference +205: ok 11842 # correct SSSR count +205: ok 11843 # ring membership passed +205: ok 11844 # correct SSSR count +205: ok 11845 # ring membership passed +205: ok 11846 # correct SSSR count +205: ok 11847 # ring membership passed +205: ok 11848 # correct SSSR count +205: ok 11849 # ring membership passed +205: ok 11850 # correct SSSR count +205: ok 11851 # ring membership passed +205: ok 11852 # correct SSSR count +205: ok 11853 # ring membership passed +205: ok 11854 # correct SSSR count +205: ok 11855 # ring membership passed +205: ok 11856 # correct SSSR count +205: ok 11857 # ring membership passed +205: ok 11858 # correct SSSR count +205: ok 11859 # ring membership passed +205: ok 11860 # correct SSSR count +205: ok 11861 # ring membership passed +205: ok 11862 # correct SSSR count +205: ok 11863 # ring membership passed +205: ok 11864 # correct SSSR count +205: ok 11865 # ring membership passed +205: ok 11866 # correct SSSR count +205: ok 11867 # ring membership passed +205: ok 11868 # correct SSSR count +205: ok 11869 # ring membership passed +205: ok 11870 # correct SSSR count +205: ok 11871 # ring membership passed +205: ok 11872 # correct SSSR count +205: ok 11873 # ring membership passed +205: ok 11874 # correct SSSR count +205: ok 11875 # ring membership passed +205: ok 11876 # correct SSSR count +205: ok 11877 # ring membership passed +205: ok 11878 # correct SSSR count +205: ok 11879 # ring membership passed +205: ok 11880 # correct SSSR count +205: ok 11881 # ring membership passed +205: ok 11882 # correct SSSR count +205: ok 11883 # ring membership passed +205: ok 11884 # correct SSSR count +205: ok 11885 # ring membership passed +205: ok 11886 # correct SSSR count +205: ok 11887 # ring membership passed +205: ok 11888 # correct SSSR count +205: ok 11889 # ring membership passed +205: ok 11890 # correct SSSR count +205: ok 11891 # ring membership passed +205: ok 11892 # correct SSSR count +205: ok 11893 # ring membership passed +205: ok 11894 # correct SSSR count +205: ok 11895 # ring membership passed +205: ok 11896 # correct SSSR count +205: ok 11897 # ring membership passed +205: ok 11898 # correct SSSR count +205: ok 11899 # ring membership passed +205: ok 11900 # correct ring bond data +205: ok 11901 # correct ring bond data +205: ok 11902 # correct ring bond data +205: ok 11903 # correct ring bond data +205: ok 11904 # correct ring bond data +205: ok 11905 # correct ring bond data +205: ok 11906 # correct ring bond data +205: ok 11907 # correct ring bond data +205: ok 11908 # correct ring bond data +205: ok 11909 # correct ring bond data +205: ok 11910 # correct ring bond data +205: ok 11911 # correct ring bond data +205: ok 11912 # correct ring bond data +205: ok 11913 # correct ring bond data +205: ok 11914 # correct ring bond data +205: ok 11915 # SSSR size matches reference +205: ok 11916 # correct SSSR count +205: ok 11917 # ring membership passed +205: ok 11918 # correct SSSR count +205: ok 11919 # ring membership passed +205: ok 11920 # correct SSSR count +205: ok 11921 # ring membership passed +205: ok 11922 # correct SSSR count +205: ok 11923 # ring membership passed +205: ok 11924 # correct SSSR count +205: ok 11925 # ring membership passed +205: ok 11926 # correct SSSR count +205: ok 11927 # ring membership passed +205: ok 11928 # correct SSSR count +205: ok 11929 # ring membership passed +205: ok 11930 # correct SSSR count +205: ok 11931 # ring membership passed +205: ok 11932 # correct SSSR count +205: ok 11933 # ring membership passed +205: ok 11934 # correct SSSR count +205: ok 11935 # ring membership passed +205: ok 11936 # correct SSSR count +205: ok 11937 # ring membership passed +205: ok 11938 # correct SSSR count +205: ok 11939 # ring membership passed +205: ok 11940 # correct SSSR count +205: ok 11941 # ring membership passed +205: ok 11942 # correct SSSR count +205: ok 11943 # ring membership passed +205: ok 11944 # correct SSSR count +205: ok 11945 # ring membership passed +205: ok 11946 # correct ring bond data +205: ok 11947 # correct ring bond data +205: ok 11948 # correct ring bond data +205: ok 11949 # correct ring bond data +205: ok 11950 # correct ring bond data +205: ok 11951 # correct ring bond data +205: ok 11952 # correct ring bond data +205: ok 11953 # correct ring bond data +205: ok 11954 # correct ring bond data +205: ok 11955 # correct ring bond data +205: ok 11956 # correct ring bond data +205: ok 11957 # correct ring bond data +205: ok 11958 # correct ring bond data +205: ok 11959 # correct ring bond data +205: ok 11960 # correct ring bond data +205: ok 11961 # correct ring bond data +205: ok 11962 # correct ring bond data +205: ok 11963 # correct ring bond data +205: ok 11964 # correct ring bond data +205: ok 11965 # correct ring bond data +205: ok 11966 # correct ring bond data +205: ok 11967 # correct ring bond data +205: ok 11968 # correct ring bond data +205: ok 11969 # correct ring bond data +205: ok 11970 # correct ring bond data +205: ok 11971 # correct ring bond data +205: ok 11972 # correct ring bond data +205: ok 11973 # correct ring bond data +205: ok 11974 # correct ring bond data +205: ok 11975 # correct ring bond data +205: ok 11976 # correct ring bond data +205: ok 11977 # SSSR size matches reference +205: ok 11978 # correct SSSR count +205: ok 11979 # ring membership passed +205: ok 11980 # correct SSSR count +205: ok 11981 # ring membership passed +205: ok 11982 # correct SSSR count +205: ok 11983 # ring membership passed +205: ok 11984 # correct SSSR count +205: ok 11985 # ring membership passed +205: ok 11986 # correct SSSR count +205: ok 11987 # ring membership passed +205: ok 11988 # correct SSSR count +205: ok 11989 # ring membership passed +205: ok 11990 # correct SSSR count +205: ok 11991 # ring membership passed +205: ok 11992 # correct SSSR count +205: ok 11993 # ring membership passed +205: ok 11994 # correct SSSR count +205: ok 11995 # ring membership passed +205: ok 11996 # correct SSSR count +205: ok 11997 # ring membership passed +205: ok 11998 # correct SSSR count +205: ok 11999 # ring membership passed +205: ok 12000 # correct SSSR count +205: ok 12001 # ring membership passed +205: ok 12002 # correct SSSR count +205: ok 12003 # ring membership passed +205: ok 12004 # correct SSSR count +205: ok 12005 # ring membership passed +205: ok 12006 # correct SSSR count +205: ok 12007 # ring membership passed +205: ok 12008 # correct SSSR count +205: ok 12009 # ring membership passed +205: ok 12010 # correct SSSR count +205: ok 12011 # ring membership passed +205: ok 12012 # correct SSSR count +205: ok 12013 # ring membership passed +205: ok 12014 # correct SSSR count +205: ok 12015 # ring membership passed +205: ok 12016 # correct SSSR count +205: ok 12017 # ring membership passed +205: ok 12018 # correct SSSR count +205: ok 12019 # ring membership passed +205: ok 12020 # correct SSSR count +205: ok 12021 # ring membership passed +205: ok 12022 # correct SSSR count +205: ok 12023 # ring membership passed +205: ok 12024 # correct SSSR count +205: ok 12025 # ring membership passed +205: ok 12026 # correct SSSR count +205: ok 12027 # ring membership passed +205: ok 12028 # correct SSSR count +205: ok 12029 # ring membership passed +205: ok 12030 # correct SSSR count +205: ok 12031 # ring membership passed +205: ok 12032 # correct SSSR count +205: ok 12033 # ring membership passed +205: ok 12034 # correct ring bond data +205: ok 12035 # correct ring bond data +205: ok 12036 # correct ring bond data +205: ok 12037 # correct ring bond data +205: ok 12038 # correct ring bond data +205: ok 12039 # correct ring bond data +205: ok 12040 # correct ring bond data +205: ok 12041 # correct ring bond data +205: ok 12042 # correct ring bond data +205: ok 12043 # correct ring bond data +205: ok 12044 # correct ring bond data +205: ok 12045 # correct ring bond data +205: ok 12046 # correct ring bond data +205: ok 12047 # correct ring bond data +205: ok 12048 # correct ring bond data +205: ok 12049 # correct ring bond data +205: ok 12050 # correct ring bond data +205: ok 12051 # SSSR size matches reference +205: ok 12052 # correct SSSR count +205: ok 12053 # ring membership passed +205: ok 12054 # correct SSSR count +205: ok 12055 # ring membership passed +205: ok 12056 # correct SSSR count +205: ok 12057 # ring membership passed +205: ok 12058 # correct SSSR count +205: ok 12059 # ring membership passed +205: ok 12060 # correct SSSR count +205: ok 12061 # ring membership passed +205: ok 12062 # correct SSSR count +205: ok 12063 # ring membership passed +205: ok 12064 # correct SSSR count +205: ok 12065 # ring membership passed +205: ok 12066 # correct SSSR count +205: ok 12067 # ring membership passed +205: ok 12068 # correct SSSR count +205: ok 12069 # ring membership passed +205: ok 12070 # correct SSSR count +205: ok 12071 # ring membership passed +205: ok 12072 # correct SSSR count +205: ok 12073 # ring membership passed +205: ok 12074 # correct SSSR count +205: ok 12075 # ring membership passed +205: ok 12076 # correct SSSR count +205: ok 12077 # ring membership passed +205: ok 12078 # correct SSSR count +205: ok 12079 # ring membership passed +205: ok 12080 # correct SSSR count +205: ok 12081 # ring membership passed +205: ok 12082 # correct SSSR count +205: ok 12083 # ring membership passed +205: ok 12084 # correct SSSR count +205: ok 12085 # ring membership passed +205: ok 12086 # correct ring bond data +205: ok 12087 # correct ring bond data +205: ok 12088 # correct ring bond data +205: ok 12089 # correct ring bond data +205: ok 12090 # correct ring bond data +205: ok 12091 # correct ring bond data +205: ok 12092 # correct ring bond data +205: ok 12093 # correct ring bond data +205: ok 12094 # correct ring bond data +205: ok 12095 # correct ring bond data +205: ok 12096 # correct ring bond data +205: ok 12097 # correct ring bond data +205: ok 12098 # correct ring bond data +205: ok 12099 # correct ring bond data +205: ok 12100 # correct ring bond data +205: ok 12101 # correct ring bond data +205: ok 12102 # correct ring bond data +205: ok 12103 # correct ring bond data +205: ok 12104 # correct ring bond data +205: ok 12105 # correct ring bond data +205: ok 12106 # correct ring bond data +205: ok 12107 # correct ring bond data +205: ok 12108 # correct ring bond data +205: ok 12109 # correct ring bond data +205: ok 12110 # correct ring bond data +205: ok 12111 # correct ring bond data +205: ok 12112 # SSSR size matches reference +205: ok 12113 # correct SSSR count +205: ok 12114 # ring membership passed +205: ok 12115 # correct SSSR count +205: ok 12116 # ring membership passed +205: ok 12117 # correct SSSR count +205: ok 12118 # ring membership passed +205: ok 12119 # correct SSSR count +205: ok 12120 # ring membership passed +205: ok 12121 # correct SSSR count +205: ok 12122 # ring membership passed +205: ok 12123 # correct SSSR count +205: ok 12124 # ring membership passed +205: ok 12125 # correct SSSR count +205: ok 12126 # ring membership passed +205: ok 12127 # correct SSSR count +205: ok 12128 # ring membership passed +205: ok 12129 # correct SSSR count +205: ok 12130 # ring membership passed +205: ok 12131 # correct SSSR count +205: ok 12132 # ring membership passed +205: ok 12133 # correct SSSR count +205: ok 12134 # ring membership passed +205: ok 12135 # correct SSSR count +205: ok 12136 # ring membership passed +205: ok 12137 # correct SSSR count +205: ok 12138 # ring membership passed +205: ok 12139 # correct SSSR count +205: ok 12140 # ring membership passed +205: ok 12141 # correct SSSR count +205: ok 12142 # ring membership passed +205: ok 12143 # correct SSSR count +205: ok 12144 # ring membership passed +205: ok 12145 # correct SSSR count +205: ok 12146 # ring membership passed +205: ok 12147 # correct SSSR count +205: ok 12148 # ring membership passed +205: ok 12149 # correct SSSR count +205: ok 12150 # ring membership passed +205: ok 12151 # correct SSSR count +205: ok 12152 # ring membership passed +205: ok 12153 # correct SSSR count +205: ok 12154 # ring membership passed +205: ok 12155 # correct SSSR count +205: ok 12156 # ring membership passed +205: ok 12157 # correct SSSR count +205: ok 12158 # ring membership passed +205: ok 12159 # correct SSSR count +205: ok 12160 # ring membership passed +205: ok 12161 # correct ring bond data +205: ok 12162 # correct ring bond data +205: ok 12163 # correct ring bond data +205: ok 12164 # correct ring bond data +205: ok 12165 # correct ring bond data +205: ok 12166 # correct ring bond data +205: ok 12167 # correct ring bond data +205: ok 12168 # correct ring bond data +205: ok 12169 # correct ring bond data +205: ok 12170 # correct ring bond data +205: ok 12171 # correct ring bond data +205: ok 12172 # correct ring bond data +205: ok 12173 # correct ring bond data +205: ok 12174 # correct ring bond data +205: ok 12175 # correct ring bond data +205: ok 12176 # correct ring bond data +205: ok 12177 # correct ring bond data +205: ok 12178 # correct ring bond data +205: ok 12179 # correct ring bond data +205: ok 12180 # correct ring bond data +205: ok 12181 # correct ring bond data +205: ok 12182 # correct ring bond data +205: ok 12183 # correct ring bond data +205: ok 12184 # correct ring bond data +205: ok 12185 # correct ring bond data +205: ok 12186 # correct ring bond data +205: ok 12187 # correct ring bond data +205: ok 12188 # correct ring bond data +205: ok 12189 # SSSR size matches reference +205: ok 12190 # correct SSSR count +205: ok 12191 # ring membership passed +205: ok 12192 # correct SSSR count +205: ok 12193 # ring membership passed +205: ok 12194 # correct SSSR count +205: ok 12195 # ring membership passed +205: ok 12196 # correct SSSR count +205: ok 12197 # ring membership passed +205: ok 12198 # correct SSSR count +205: ok 12199 # ring membership passed +205: ok 12200 # correct SSSR count +205: ok 12201 # ring membership passed +205: ok 12202 # correct SSSR count +205: ok 12203 # ring membership passed +205: ok 12204 # correct SSSR count +205: ok 12205 # ring membership passed +205: ok 12206 # correct SSSR count +205: ok 12207 # ring membership passed +205: ok 12208 # correct SSSR count +205: ok 12209 # ring membership passed +205: ok 12210 # correct SSSR count +205: ok 12211 # ring membership passed +205: ok 12212 # correct SSSR count +205: ok 12213 # ring membership passed +205: ok 12214 # correct SSSR count +205: ok 12215 # ring membership passed +205: ok 12216 # correct SSSR count +205: ok 12217 # ring membership passed +205: ok 12218 # correct SSSR count +205: ok 12219 # ring membership passed +205: ok 12220 # correct SSSR count +205: ok 12221 # ring membership passed +205: ok 12222 # correct SSSR count +205: ok 12223 # ring membership passed +205: ok 12224 # correct SSSR count +205: ok 12225 # ring membership passed +205: ok 12226 # correct SSSR count +205: ok 12227 # ring membership passed +205: ok 12228 # correct SSSR count +205: ok 12229 # ring membership passed +205: ok 12230 # correct SSSR count +205: ok 12231 # ring membership passed +205: ok 12232 # correct SSSR count +205: ok 12233 # ring membership passed +205: ok 12234 # correct SSSR count +205: ok 12235 # ring membership passed +205: ok 12236 # correct SSSR count +205: ok 12237 # ring membership passed +205: ok 12238 # correct SSSR count +205: ok 12239 # ring membership passed +205: ok 12240 # correct SSSR count +205: ok 12241 # ring membership passed +205: ok 12242 # correct ring bond data +205: ok 12243 # correct ring bond data +205: ok 12244 # correct ring bond data +205: ok 12245 # correct ring bond data +205: ok 12246 # correct ring bond data +205: ok 12247 # correct ring bond data +205: ok 12248 # correct ring bond data +205: ok 12249 # correct ring bond data +205: ok 12250 # correct ring bond data +205: ok 12251 # SSSR size matches reference +205: ok 12252 # correct SSSR count +205: ok 12253 # ring membership passed +205: ok 12254 # correct SSSR count +205: ok 12255 # ring membership passed +205: ok 12256 # correct SSSR count +205: ok 12257 # ring membership passed +205: ok 12258 # correct SSSR count +205: ok 12259 # ring membership passed +205: ok 12260 # correct SSSR count +205: ok 12261 # ring membership passed +205: ok 12262 # correct SSSR count +205: ok 12263 # ring membership passed +205: ok 12264 # correct SSSR count +205: ok 12265 # ring membership passed +205: ok 12266 # correct SSSR count +205: ok 12267 # ring membership passed +205: ok 12268 # correct SSSR count +205: ok 12269 # ring membership passed +205: ok 12270 # correct ring bond data +205: ok 12271 # correct ring bond data +205: ok 12272 # correct ring bond data +205: ok 12273 # correct ring bond data +205: ok 12274 # correct ring bond data +205: ok 12275 # correct ring bond data +205: ok 12276 # correct ring bond data +205: ok 12277 # correct ring bond data +205: ok 12278 # correct ring bond data +205: ok 12279 # correct ring bond data +205: ok 12280 # correct ring bond data +205: ok 12281 # correct ring bond data +205: ok 12282 # correct ring bond data +205: ok 12283 # correct ring bond data +205: ok 12284 # correct ring bond data +205: ok 12285 # correct ring bond data +205: ok 12286 # correct ring bond data +205: ok 12287 # correct ring bond data +205: ok 12288 # correct ring bond data +205: ok 12289 # correct ring bond data +205: ok 12290 # correct ring bond data +205: ok 12291 # correct ring bond data +205: ok 12292 # SSSR size matches reference +205: ok 12293 # correct SSSR count +205: ok 12294 # ring membership passed +205: ok 12295 # correct SSSR count +205: ok 12296 # ring membership passed +205: ok 12297 # correct SSSR count +205: ok 12298 # ring membership passed +205: ok 12299 # correct SSSR count +205: ok 12300 # ring membership passed +205: ok 12301 # correct SSSR count +205: ok 12302 # ring membership passed +205: ok 12303 # correct SSSR count +205: ok 12304 # ring membership passed +205: ok 12305 # correct SSSR count +205: ok 12306 # ring membership passed +205: ok 12307 # correct SSSR count +205: ok 12308 # ring membership passed +205: ok 12309 # correct SSSR count +205: ok 12310 # ring membership passed +205: ok 12311 # correct SSSR count +205: ok 12312 # ring membership passed +205: ok 12313 # correct SSSR count +205: ok 12314 # ring membership passed +205: ok 12315 # correct SSSR count +205: ok 12316 # ring membership passed +205: ok 12317 # correct SSSR count +205: ok 12318 # ring membership passed +205: ok 12319 # correct SSSR count +205: ok 12320 # ring membership passed +205: ok 12321 # correct SSSR count +205: ok 12322 # ring membership passed +205: ok 12323 # correct SSSR count +205: ok 12324 # ring membership passed +205: ok 12325 # correct SSSR count +205: ok 12326 # ring membership passed +205: ok 12327 # correct SSSR count +205: ok 12328 # ring membership passed +205: ok 12329 # correct SSSR count +205: ok 12330 # ring membership passed +205: ok 12331 # correct SSSR count +205: ok 12332 # ring membership passed +205: ok 12333 # correct SSSR count +205: ok 12334 # ring membership passed +205: ok 12335 # correct ring bond data +205: ok 12336 # correct ring bond data +205: ok 12337 # correct ring bond data +205: ok 12338 # correct ring bond data +205: ok 12339 # correct ring bond data +205: ok 12340 # correct ring bond data +205: ok 12341 # correct ring bond data +205: ok 12342 # correct ring bond data +205: ok 12343 # correct ring bond data +205: ok 12344 # correct ring bond data +205: ok 12345 # correct ring bond data +205: ok 12346 # correct ring bond data +205: ok 12347 # correct ring bond data +205: ok 12348 # correct ring bond data +205: ok 12349 # correct ring bond data +205: ok 12350 # correct ring bond data +205: ok 12351 # correct ring bond data +205: ok 12352 # correct ring bond data +205: ok 12353 # correct ring bond data +205: ok 12354 # correct ring bond data +205: ok 12355 # correct ring bond data +205: ok 12356 # correct ring bond data +205: ok 12357 # correct ring bond data +205: ok 12358 # correct ring bond data +205: ok 12359 # correct ring bond data +205: ok 12360 # correct ring bond data +205: ok 12361 # SSSR size matches reference +205: ok 12362 # correct SSSR count +205: ok 12363 # ring membership passed +205: ok 12364 # correct SSSR count +205: ok 12365 # ring membership passed +205: ok 12366 # correct SSSR count +205: ok 12367 # ring membership passed +205: ok 12368 # correct SSSR count +205: ok 12369 # ring membership passed +205: ok 12370 # correct SSSR count +205: ok 12371 # ring membership passed +205: ok 12372 # correct SSSR count +205: ok 12373 # ring membership passed +205: ok 12374 # correct SSSR count +205: ok 12375 # ring membership passed +205: ok 12376 # correct SSSR count +205: ok 12377 # ring membership passed +205: ok 12378 # correct SSSR count +205: ok 12379 # ring membership passed +205: ok 12380 # correct SSSR count +205: ok 12381 # ring membership passed +205: ok 12382 # correct SSSR count +205: ok 12383 # ring membership passed +205: ok 12384 # correct SSSR count +205: ok 12385 # ring membership passed +205: ok 12386 # correct SSSR count +205: ok 12387 # ring membership passed +205: ok 12388 # correct SSSR count +205: ok 12389 # ring membership passed +205: ok 12390 # correct SSSR count +205: ok 12391 # ring membership passed +205: ok 12392 # correct SSSR count +205: ok 12393 # ring membership passed +205: ok 12394 # correct SSSR count +205: ok 12395 # ring membership passed +205: ok 12396 # correct SSSR count +205: ok 12397 # ring membership passed +205: ok 12398 # correct SSSR count +205: ok 12399 # ring membership passed +205: ok 12400 # correct SSSR count +205: ok 12401 # ring membership passed +205: ok 12402 # correct SSSR count +205: ok 12403 # ring membership passed +205: ok 12404 # correct SSSR count +205: ok 12405 # ring membership passed +205: ok 12406 # correct SSSR count +205: ok 12407 # ring membership passed +205: ok 12408 # correct SSSR count +205: ok 12409 # ring membership passed +205: ok 12410 # correct SSSR count +205: ok 12411 # ring membership passed +205: ok 12412 # correct ring bond data +205: ok 12413 # correct ring bond data +205: ok 12414 # correct ring bond data +205: ok 12415 # correct ring bond data +205: ok 12416 # correct ring bond data +205: ok 12417 # correct ring bond data +205: ok 12418 # correct ring bond data +205: ok 12419 # correct ring bond data +205: ok 12420 # correct ring bond data +205: ok 12421 # correct ring bond data +205: ok 12422 # correct ring bond data +205: ok 12423 # correct ring bond data +205: ok 12424 # correct ring bond data +205: ok 12425 # correct ring bond data +205: ok 12426 # correct ring bond data +205: ok 12427 # correct ring bond data +205: ok 12428 # correct ring bond data +205: ok 12429 # correct ring bond data +205: ok 12430 # correct ring bond data +205: ok 12431 # correct ring bond data +205: ok 12432 # correct ring bond data +205: ok 12433 # correct ring bond data +205: ok 12434 # correct ring bond data +205: ok 12435 # correct ring bond data +205: ok 12436 # correct ring bond data +205: ok 12437 # correct ring bond data +205: ok 12438 # correct ring bond data +205: ok 12439 # correct ring bond data +205: ok 12440 # correct ring bond data +205: ok 12441 # SSSR size matches reference +205: ok 12442 # correct SSSR count +205: ok 12443 # ring membership passed +205: ok 12444 # correct SSSR count +205: ok 12445 # ring membership passed +205: ok 12446 # correct SSSR count +205: ok 12447 # ring membership passed +205: ok 12448 # correct SSSR count +205: ok 12449 # ring membership passed +205: ok 12450 # correct SSSR count +205: ok 12451 # ring membership passed +205: ok 12452 # correct SSSR count +205: ok 12453 # ring membership passed +205: ok 12454 # correct SSSR count +205: ok 12455 # ring membership passed +205: ok 12456 # correct SSSR count +205: ok 12457 # ring membership passed +205: ok 12458 # correct SSSR count +205: ok 12459 # ring membership passed +205: ok 12460 # correct SSSR count +205: ok 12461 # ring membership passed +205: ok 12462 # correct SSSR count +205: ok 12463 # ring membership passed +205: ok 12464 # correct SSSR count +205: ok 12465 # ring membership passed +205: ok 12466 # correct SSSR count +205: ok 12467 # ring membership passed +205: ok 12468 # correct SSSR count +205: ok 12469 # ring membership passed +205: ok 12470 # correct SSSR count +205: ok 12471 # ring membership passed +205: ok 12472 # correct SSSR count +205: ok 12473 # ring membership passed +205: ok 12474 # correct SSSR count +205: ok 12475 # ring membership passed +205: ok 12476 # correct SSSR count +205: ok 12477 # ring membership passed +205: ok 12478 # correct SSSR count +205: ok 12479 # ring membership passed +205: ok 12480 # correct SSSR count +205: ok 12481 # ring membership passed +205: ok 12482 # correct SSSR count +205: ok 12483 # ring membership passed +205: ok 12484 # correct SSSR count +205: ok 12485 # ring membership passed +205: ok 12486 # correct SSSR count +205: ok 12487 # ring membership passed +205: ok 12488 # correct SSSR count +205: ok 12489 # ring membership passed +205: ok 12490 # correct SSSR count +205: ok 12491 # ring membership passed +205: ok 12492 # correct SSSR count +205: ok 12493 # ring membership passed +205: ok 12494 # correct SSSR count +205: ok 12495 # ring membership passed +205: ok 12496 # correct SSSR count +205: ok 12497 # ring membership passed +205: ok 12498 # correct ring bond data +205: ok 12499 # correct ring bond data +205: ok 12500 # correct ring bond data +205: ok 12501 # correct ring bond data +205: ok 12502 # correct ring bond data +205: ok 12503 # correct ring bond data +205: ok 12504 # correct ring bond data +205: ok 12505 # correct ring bond data +205: ok 12506 # correct ring bond data +205: ok 12507 # correct ring bond data +205: ok 12508 # correct ring bond data +205: ok 12509 # correct ring bond data +205: ok 12510 # correct ring bond data +205: ok 12511 # correct ring bond data +205: ok 12512 # correct ring bond data +205: ok 12513 # correct ring bond data +205: ok 12514 # correct ring bond data +205: ok 12515 # correct ring bond data +205: ok 12516 # correct ring bond data +205: ok 12517 # correct ring bond data +205: ok 12518 # correct ring bond data +205: ok 12519 # correct ring bond data +205: ok 12520 # correct ring bond data +205: ok 12521 # correct ring bond data +205: ok 12522 # SSSR size matches reference +205: ok 12523 # correct SSSR count +205: ok 12524 # ring membership passed +205: ok 12525 # correct SSSR count +205: ok 12526 # ring membership passed +205: ok 12527 # correct SSSR count +205: ok 12528 # ring membership passed +205: ok 12529 # correct SSSR count +205: ok 12530 # ring membership passed +205: ok 12531 # correct SSSR count +205: ok 12532 # ring membership passed +205: ok 12533 # correct SSSR count +205: ok 12534 # ring membership passed +205: ok 12535 # correct SSSR count +205: ok 12536 # ring membership passed +205: ok 12537 # correct SSSR count +205: ok 12538 # ring membership passed +205: ok 12539 # correct SSSR count +205: ok 12540 # ring membership passed +205: ok 12541 # correct SSSR count +205: ok 12542 # ring membership passed +205: ok 12543 # correct SSSR count +205: ok 12544 # ring membership passed +205: ok 12545 # correct SSSR count +205: ok 12546 # ring membership passed +205: ok 12547 # correct SSSR count +205: ok 12548 # ring membership passed +205: ok 12549 # correct SSSR count +205: ok 12550 # ring membership passed +205: ok 12551 # correct SSSR count +205: ok 12552 # ring membership passed +205: ok 12553 # correct SSSR count +205: ok 12554 # ring membership passed +205: ok 12555 # correct SSSR count +205: ok 12556 # ring membership passed +205: ok 12557 # correct SSSR count +205: ok 12558 # ring membership passed +205: ok 12559 # correct SSSR count +205: ok 12560 # ring membership passed +205: ok 12561 # correct SSSR count +205: ok 12562 # ring membership passed +205: ok 12563 # correct SSSR count +205: ok 12564 # ring membership passed +205: ok 12565 # correct SSSR count +205: ok 12566 # ring membership passed +205: ok 12567 # correct SSSR count +205: ok 12568 # ring membership passed +205: ok 12569 # correct ring bond data +205: ok 12570 # correct ring bond data +205: ok 12571 # correct ring bond data +205: ok 12572 # correct ring bond data +205: ok 12573 # correct ring bond data +205: ok 12574 # correct ring bond data +205: ok 12575 # correct ring bond data +205: ok 12576 # correct ring bond data +205: ok 12577 # correct ring bond data +205: ok 12578 # correct ring bond data +205: ok 12579 # correct ring bond data +205: ok 12580 # correct ring bond data +205: ok 12581 # correct ring bond data +205: ok 12582 # correct ring bond data +205: ok 12583 # correct ring bond data +205: ok 12584 # SSSR size matches reference +205: ok 12585 # correct SSSR count +205: ok 12586 # ring membership passed +205: ok 12587 # correct SSSR count +205: ok 12588 # ring membership passed +205: ok 12589 # correct SSSR count +205: ok 12590 # ring membership passed +205: ok 12591 # correct SSSR count +205: ok 12592 # ring membership passed +205: ok 12593 # correct SSSR count +205: ok 12594 # ring membership passed +205: ok 12595 # correct SSSR count +205: ok 12596 # ring membership passed +205: ok 12597 # correct SSSR count +205: ok 12598 # ring membership passed +205: ok 12599 # correct SSSR count +205: ok 12600 # ring membership passed +205: ok 12601 # correct SSSR count +205: ok 12602 # ring membership passed +205: ok 12603 # correct SSSR count +205: ok 12604 # ring membership passed +205: ok 12605 # correct SSSR count +205: ok 12606 # ring membership passed +205: ok 12607 # correct SSSR count +205: ok 12608 # ring membership passed +205: ok 12609 # correct SSSR count +205: ok 12610 # ring membership passed +205: ok 12611 # correct SSSR count +205: ok 12612 # ring membership passed +205: ok 12613 # correct SSSR count +205: ok 12614 # ring membership passed +205: ok 12615 # correct ring bond data +205: ok 12616 # correct ring bond data +205: ok 12617 # correct ring bond data +205: ok 12618 # correct ring bond data +205: ok 12619 # correct ring bond data +205: ok 12620 # correct ring bond data +205: ok 12621 # correct ring bond data +205: ok 12622 # correct ring bond data +205: ok 12623 # correct ring bond data +205: ok 12624 # correct ring bond data +205: ok 12625 # correct ring bond data +205: ok 12626 # correct ring bond data +205: ok 12627 # correct ring bond data +205: ok 12628 # correct ring bond data +205: ok 12629 # correct ring bond data +205: ok 12630 # SSSR size matches reference +205: ok 12631 # correct SSSR count +205: ok 12632 # ring membership passed +205: ok 12633 # correct SSSR count +205: ok 12634 # ring membership passed +205: ok 12635 # correct SSSR count +205: ok 12636 # ring membership passed +205: ok 12637 # correct SSSR count +205: ok 12638 # ring membership passed +205: ok 12639 # correct SSSR count +205: ok 12640 # ring membership passed +205: ok 12641 # correct SSSR count +205: ok 12642 # ring membership passed +205: ok 12643 # correct SSSR count +205: ok 12644 # ring membership passed +205: ok 12645 # correct SSSR count +205: ok 12646 # ring membership passed +205: ok 12647 # correct SSSR count +205: ok 12648 # ring membership passed +205: ok 12649 # correct SSSR count +205: ok 12650 # ring membership passed +205: ok 12651 # correct SSSR count +205: ok 12652 # ring membership passed +205: ok 12653 # correct SSSR count +205: ok 12654 # ring membership passed +205: ok 12655 # correct SSSR count +205: ok 12656 # ring membership passed +205: ok 12657 # correct SSSR count +205: ok 12658 # ring membership passed +205: ok 12659 # correct SSSR count +205: ok 12660 # ring membership passed +205: ok 12661 # correct ring bond data +205: ok 12662 # correct ring bond data +205: ok 12663 # correct ring bond data +205: ok 12664 # correct ring bond data +205: ok 12665 # correct ring bond data +205: ok 12666 # correct ring bond data +205: ok 12667 # correct ring bond data +205: ok 12668 # correct ring bond data +205: ok 12669 # correct ring bond data +205: ok 12670 # correct ring bond data +205: ok 12671 # correct ring bond data +205: ok 12672 # correct ring bond data +205: ok 12673 # correct ring bond data +205: ok 12674 # correct ring bond data +205: ok 12675 # correct ring bond data +205: ok 12676 # correct ring bond data +205: ok 12677 # correct ring bond data +205: ok 12678 # correct ring bond data +205: ok 12679 # SSSR size matches reference +205: ok 12680 # correct SSSR count +205: ok 12681 # ring membership passed +205: ok 12682 # correct SSSR count +205: ok 12683 # ring membership passed +205: ok 12684 # correct SSSR count +205: ok 12685 # ring membership passed +205: ok 12686 # correct SSSR count +205: ok 12687 # ring membership passed +205: ok 12688 # correct SSSR count +205: ok 12689 # ring membership passed +205: ok 12690 # correct SSSR count +205: ok 12691 # ring membership passed +205: ok 12692 # correct SSSR count +205: ok 12693 # ring membership passed +205: ok 12694 # correct SSSR count +205: ok 12695 # ring membership passed +205: ok 12696 # correct SSSR count +205: ok 12697 # ring membership passed +205: ok 12698 # correct SSSR count +205: ok 12699 # ring membership passed +205: ok 12700 # correct SSSR count +205: ok 12701 # ring membership passed +205: ok 12702 # correct SSSR count 185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) 185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) 185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) @@ -133220,6 +129740,62 @@ 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y91_ct9.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y9t_hhg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya4_ctx.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya8_smb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yah_eee.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb6_mnn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb7_icn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybg_tav.sdf +178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) +178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) +178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) +178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) +178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) +178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) +178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) +178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) +178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) +178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) +178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybh_cie.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybq_bdh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yc1_4bc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ycl_kri.sdf 185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) 185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) 185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) @@ -133309,6 +129885,2008 @@ 185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) 185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +205: ok 12703 # ring membership passed +205: ok 12704 # correct SSSR count +205: ok 12705 # ring membership passed +205: ok 12706 # correct SSSR count +205: ok 12707 # ring membership passed +205: ok 12708 # correct SSSR count +205: ok 12709 # ring membership passed +205: ok 12710 # correct SSSR count +205: ok 12711 # ring membership passed +205: ok 12712 # correct SSSR count +205: ok 12713 # ring membership passed +205: ok 12714 # correct ring bond data +205: ok 12715 # correct ring bond data +205: ok 12716 # correct ring bond data +205: ok 12717 # correct ring bond data +205: ok 12718 # correct ring bond data +205: ok 12719 # correct ring bond data +205: ok 12720 # correct ring bond data +205: ok 12721 # correct ring bond data +205: ok 12722 # correct ring bond data +205: ok 12723 # correct ring bond data +205: ok 12724 # correct ring bond data +205: ok 12725 # correct ring bond data +205: ok 12726 # correct ring bond data +205: ok 12727 # correct ring bond data +205: ok 12728 # SSSR size matches reference +205: ok 12729 # correct SSSR count +205: ok 12730 # ring membership passed +205: ok 12731 # correct SSSR count +205: ok 12732 # ring membership passed +205: ok 12733 # correct SSSR count +205: ok 12734 # ring membership passed +205: ok 12735 # correct SSSR count +205: ok 12736 # ring membership passed +205: ok 12737 # correct SSSR count +205: ok 12738 # ring membership passed +205: ok 12739 # correct SSSR count +205: ok 12740 # ring membership passed +205: ok 12741 # correct SSSR count +205: ok 12742 # ring membership passed +205: ok 12743 # correct SSSR count +205: ok 12744 # ring membership passed +205: ok 12745 # correct SSSR count +205: ok 12746 # ring membership passed +205: ok 12747 # correct SSSR count +205: ok 12748 # ring membership passed +205: ok 12749 # correct SSSR count +205: ok 12750 # ring membership passed +205: ok 12751 # correct SSSR count +205: ok 12752 # ring membership passed +205: ok 12753 # correct SSSR count +205: ok 12754 # ring membership passed +205: ok 12755 # correct SSSR count +205: ok 12756 # ring membership passed +205: ok 12757 # correct ring bond data +205: ok 12758 # correct ring bond data +205: ok 12759 # correct ring bond data +205: ok 12760 # correct ring bond data +205: ok 12761 # correct ring bond data +205: ok 12762 # correct ring bond data +205: ok 12763 # correct ring bond data +205: ok 12764 # correct ring bond data +205: ok 12765 # SSSR size matches reference +205: ok 12766 # correct SSSR count +205: ok 12767 # ring membership passed +205: ok 12768 # correct SSSR count +205: ok 12769 # ring membership passed +205: ok 12770 # correct SSSR count +205: ok 12771 # ring membership passed +205: ok 12772 # correct SSSR count +205: ok 12773 # ring membership passed +205: ok 12774 # correct SSSR count +205: ok 12775 # ring membership passed +205: ok 12776 # correct SSSR count +205: ok 12777 # ring membership passed +205: ok 12778 # correct SSSR count +205: ok 12779 # ring membership passed +205: ok 12780 # correct SSSR count +205: ok 12781 # ring membership passed +205: ok 12782 # correct ring bond data +205: ok 12783 # correct ring bond data +205: ok 12784 # correct ring bond data +205: ok 12785 # correct ring bond data +205: ok 12786 # correct ring bond data +205: ok 12787 # correct ring bond data +205: ok 12788 # correct ring bond data +205: ok 12789 # correct ring bond data +205: ok 12790 # correct ring bond data +205: ok 12791 # correct ring bond data +205: ok 12792 # SSSR size matches reference +205: ok 12793 # correct SSSR count +205: ok 12794 # ring membership passed +205: ok 12795 # correct SSSR count +205: ok 12796 # ring membership passed +205: ok 12797 # correct SSSR count +205: ok 12798 # ring membership passed +205: ok 12799 # correct SSSR count +205: ok 12800 # ring membership passed +205: ok 12801 # correct SSSR count +205: ok 12802 # ring membership passed +205: ok 12803 # correct SSSR count +205: ok 12804 # ring membership passed +205: ok 12805 # correct SSSR count +205: ok 12806 # ring membership passed +205: ok 12807 # correct SSSR count +205: ok 12808 # ring membership passed +205: ok 12809 # correct SSSR count +205: ok 12810 # ring membership passed +205: ok 12811 # correct SSSR count +205: ok 12812 # ring membership passed +205: ok 12813 # correct ring bond data +205: ok 12814 # correct ring bond data +205: ok 12815 # correct ring bond data +205: ok 12816 # correct ring bond data +205: ok 12817 # correct ring bond data +205: ok 12818 # correct ring bond data +205: ok 12819 # correct ring bond data +205: ok 12820 # correct ring bond data +205: ok 12821 # correct ring bond data +205: ok 12822 # correct ring bond data +205: ok 12823 # correct ring bond data +205: ok 12824 # correct ring bond data +205: ok 12825 # correct ring bond data +205: ok 12826 # SSSR size matches reference +205: ok 12827 # correct SSSR count +205: ok 12828 # ring membership passed +205: ok 12829 # correct SSSR count +205: ok 12830 # ring membership passed +205: ok 12831 # correct SSSR count +205: ok 12832 # ring membership passed +205: ok 12833 # correct SSSR count +205: ok 12834 # ring membership passed +205: ok 12835 # correct SSSR count +205: ok 12836 # ring membership passed +205: ok 12837 # correct SSSR count +205: ok 12838 # ring membership passed +205: ok 12839 # correct SSSR count +205: ok 12840 # ring membership passed +205: ok 12841 # correct SSSR count +205: ok 12842 # ring membership passed +205: ok 12843 # correct SSSR count +205: ok 12844 # ring membership passed +205: ok 12845 # correct SSSR count +205: ok 12846 # ring membership passed +205: ok 12847 # correct SSSR count +205: ok 12848 # ring membership passed +205: ok 12849 # correct SSSR count +205: ok 12850 # ring membership passed +205: ok 12851 # correct SSSR count +205: ok 12852 # ring membership passed +205: ok 12853 # correct ring bond data +205: ok 12854 # correct ring bond data +205: ok 12855 # correct ring bond data +205: ok 12856 # correct ring bond data +205: ok 12857 # correct ring bond data +205: ok 12858 # correct ring bond data +205: ok 12859 # correct ring bond data +205: ok 12860 # correct ring bond data +205: ok 12861 # correct ring bond data +205: ok 12862 # SSSR size matches reference +205: ok 12863 # correct SSSR count +205: ok 12864 # ring membership passed +205: ok 12865 # correct SSSR count +205: ok 12866 # ring membership passed +205: ok 12867 # correct SSSR count +205: ok 12868 # ring membership passed +205: ok 12869 # correct SSSR count +205: ok 12870 # ring membership passed +205: ok 12871 # correct SSSR count +205: ok 12872 # ring membership passed +205: ok 12873 # correct SSSR count +205: ok 12874 # ring membership passed +205: ok 12875 # correct SSSR count +205: ok 12876 # ring membership passed +205: ok 12877 # correct SSSR count +205: ok 12878 # ring membership passed +205: ok 12879 # correct SSSR count +205: ok 12880 # ring membership passed +205: ok 12881 # correct ring bond data +205: ok 12882 # correct ring bond data +205: ok 12883 # correct ring bond data +205: ok 12884 # correct ring bond data +205: ok 12885 # correct ring bond data +205: ok 12886 # correct ring bond data +205: ok 12887 # correct ring bond data +205: ok 12888 # SSSR size matches reference +205: ok 12889 # correct SSSR count +205: ok 12890 # ring membership passed +205: ok 12891 # correct SSSR count +205: ok 12892 # ring membership passed +205: ok 12893 # correct SSSR count +205: ok 12894 # ring membership passed +205: ok 12895 # correct SSSR count +205: ok 12896 # ring membership passed +205: ok 12897 # correct SSSR count +205: ok 12898 # ring membership passed +205: ok 12899 # correct SSSR count +205: ok 12900 # ring membership passed +205: ok 12901 # correct SSSR count +205: ok 12902 # ring membership passed +205: ok 12903 # correct SSSR count +205: ok 12904 # ring membership passed +205: ok 12905 # correct ring bond data +205: ok 12906 # correct ring bond data +205: ok 12907 # correct ring bond data +205: ok 12908 # correct ring bond data +205: ok 12909 # correct ring bond data +205: ok 12910 # correct ring bond data +205: ok 12911 # correct ring bond data +205: ok 12912 # correct ring bond data +205: ok 12913 # correct ring bond data +205: ok 12914 # SSSR size matches reference +205: ok 12915 # correct SSSR count +205: ok 12916 # ring membership passed +205: ok 12917 # correct SSSR count +205: ok 12918 # ring membership passed +205: ok 12919 # correct SSSR count +205: ok 12920 # ring membership passed +205: ok 12921 # correct SSSR count +205: ok 12922 # ring membership passed +205: ok 12923 # correct SSSR count +205: ok 12924 # ring membership passed +205: ok 12925 # correct SSSR count +205: ok 12926 # ring membership passed +205: ok 12927 # correct SSSR count +205: ok 12928 # ring membership passed +205: ok 12929 # correct SSSR count +205: ok 12930 # ring membership passed +205: ok 12931 # correct SSSR count +205: ok 12932 # ring membership passed +205: ok 12933 # correct SSSR count +205: ok 12934 # ring membership passed +205: ok 12935 # correct ring bond data +205: ok 12936 # correct ring bond data +205: ok 12937 # correct ring bond data +205: ok 12938 # correct ring bond data +205: ok 12939 # correct ring bond data +205: ok 12940 # correct ring bond data +205: ok 12941 # correct ring bond data +205: ok 12942 # correct ring bond data +205: ok 12943 # correct ring bond data +205: ok 12944 # correct ring bond data +205: ok 12945 # correct ring bond data +205: ok 12946 # correct ring bond data +205: ok 12947 # SSSR size matches reference +205: ok 12948 # correct SSSR count +205: ok 12949 # ring membership passed +205: ok 12950 # correct SSSR count +205: ok 12951 # ring membership passed +205: ok 12952 # correct SSSR count +205: ok 12953 # ring membership passed +205: ok 12954 # correct SSSR count +205: ok 12955 # ring membership passed +205: ok 12956 # correct SSSR count +205: ok 12957 # ring membership passed +205: ok 12958 # correct SSSR count +205: ok 12959 # ring membership passed +205: ok 12960 # correct SSSR count +205: ok 12961 # ring membership passed +205: ok 12962 # correct SSSR count +205: ok 12963 # ring membership passed +205: ok 12964 # correct SSSR count +205: ok 12965 # ring membership passed +205: ok 12966 # correct SSSR count +205: ok 12967 # ring membership passed +205: ok 12968 # correct SSSR count +205: ok 12969 # ring membership passed +205: ok 12970 # correct SSSR count +205: ok 12971 # ring membership passed +205: ok 12972 # correct SSSR count +205: ok 12973 # ring membership passed +205: ok 12974 # correct ring bond data +205: ok 12975 # correct ring bond data +205: ok 12976 # correct ring bond data +205: ok 12977 # correct ring bond data +205: ok 12978 # correct ring bond data +205: ok 12979 # correct ring bond data +205: ok 12980 # correct ring bond data +205: ok 12981 # correct ring bond data +205: ok 12982 # correct ring bond data +205: ok 12983 # correct ring bond data +205: ok 12984 # correct ring bond data +205: ok 12985 # correct ring bond data +205: ok 12986 # correct ring bond data +205: ok 12987 # correct ring bond data +205: ok 12988 # correct ring bond data +205: ok 12989 # correct ring bond data +205: ok 12990 # correct ring bond data +205: ok 12991 # correct ring bond data +205: ok 12992 # correct ring bond data +205: ok 12993 # correct ring bond data +205: ok 12994 # correct ring bond data +205: ok 12995 # correct ring bond data +205: ok 12996 # correct ring bond data +205: ok 12997 # SSSR size matches reference +205: ok 12998 # correct SSSR count +205: ok 12999 # ring membership passed +205: ok 13000 # correct SSSR count +205: ok 13001 # ring membership passed +205: ok 13002 # correct SSSR count +205: ok 13003 # ring membership passed +205: ok 13004 # correct SSSR count +205: ok 13005 # ring membership passed +205: ok 13006 # correct SSSR count +205: ok 13007 # ring membership passed +205: ok 13008 # correct SSSR count +205: ok 13009 # ring membership passed +205: ok 13010 # correct SSSR count +205: ok 13011 # ring membership passed +205: ok 13012 # correct SSSR count +205: ok 13013 # ring membership passed +205: ok 13014 # correct SSSR count +205: ok 13015 # ring membership passed +205: ok 13016 # correct SSSR count +205: ok 13017 # ring membership passed +205: ok 13018 # correct SSSR count +205: ok 13019 # ring membership passed +205: ok 13020 # correct SSSR count +205: ok 13021 # ring membership passed +205: ok 13022 # correct SSSR count +205: ok 13023 # ring membership passed +205: ok 13024 # correct SSSR count +205: ok 13025 # ring membership passed +205: ok 13026 # correct SSSR count +205: ok 13027 # ring membership passed +205: ok 13028 # correct SSSR count +205: ok 13029 # ring membership passed +205: ok 13030 # correct SSSR count +205: ok 13031 # ring membership passed +205: ok 13032 # correct SSSR count +205: ok 13033 # ring membership passed +205: ok 13034 # correct SSSR count +205: ok 13035 # ring membership passed +205: ok 13036 # correct SSSR count +205: ok 13037 # ring membership passed +205: ok 13038 # correct SSSR count +205: ok 13039 # ring membership passed +205: ok 13040 # correct ring bond data +205: ok 13041 # correct ring bond data +205: ok 13042 # correct ring bond data +205: ok 13043 # correct ring bond data +205: ok 13044 # correct ring bond data +205: ok 13045 # correct ring bond data +205: ok 13046 # correct ring bond data +205: ok 13047 # correct ring bond data +205: ok 13048 # correct ring bond data +205: ok 13049 # correct ring bond data +205: ok 13050 # correct ring bond data +205: ok 13051 # correct ring bond data +205: ok 13052 # SSSR size matches reference +205: ok 13053 # correct SSSR count +205: ok 13054 # ring membership passed +205: ok 13055 # correct SSSR count +205: ok 13056 # ring membership passed +205: ok 13057 # correct SSSR count +205: ok 13058 # ring membership passed +205: ok 13059 # correct SSSR count +205: ok 13060 # ring membership passed +205: ok 13061 # correct SSSR count +205: ok 13062 # ring membership passed +205: ok 13063 # correct SSSR count +205: ok 13064 # ring membership passed +205: ok 13065 # correct SSSR count +205: ok 13066 # ring membership passed +205: ok 13067 # correct SSSR count +205: ok 13068 # ring membership passed +205: ok 13069 # correct SSSR count +205: ok 13070 # ring membership passed +205: ok 13071 # correct SSSR count +205: ok 13072 # ring membership passed +205: ok 13073 # correct SSSR count +205: ok 13074 # ring membership passed +205: ok 13075 # correct SSSR count +205: ok 13076 # ring membership passed +205: ok 13077 # correct ring bond data +205: ok 13078 # correct ring bond data +205: ok 13079 # correct ring bond data +205: ok 13080 # correct ring bond data +205: ok 13081 # correct ring bond data +205: ok 13082 # correct ring bond data +205: ok 13083 # correct ring bond data +205: ok 13084 # correct ring bond data +205: ok 13085 # correct ring bond data +205: ok 13086 # correct ring bond data +205: ok 13087 # correct ring bond data +205: ok 13088 # correct ring bond data +205: ok 13089 # correct ring bond data +205: ok 13090 # correct ring bond data +205: ok 13091 # correct ring bond data +205: ok 13092 # correct ring bond data +205: ok 13093 # correct ring bond data +205: ok 13094 # correct ring bond data +205: ok 13095 # correct ring bond data +205: ok 13096 # correct ring bond data +205: ok 13097 # correct ring bond data +205: ok 13098 # correct ring bond data +205: ok 13099 # SSSR size matches reference +205: ok 13100 # correct SSSR count +205: ok 13101 # ring membership passed +205: ok 13102 # correct SSSR count +205: ok 13103 # ring membership passed +205: ok 13104 # correct SSSR count +205: ok 13105 # ring membership passed +205: ok 13106 # correct SSSR count +205: ok 13107 # ring membership passed +205: ok 13108 # correct SSSR count +205: ok 13109 # ring membership passed +205: ok 13110 # correct SSSR count +205: ok 13111 # ring membership passed +205: ok 13112 # correct SSSR count +205: ok 13113 # ring membership passed +205: ok 13114 # correct SSSR count +205: ok 13115 # ring membership passed +205: ok 13116 # correct SSSR count +205: ok 13117 # ring membership passed +205: ok 13118 # correct SSSR count +205: ok 13119 # ring membership passed +205: ok 13120 # correct SSSR count +205: ok 13121 # ring membership passed +205: ok 13122 # correct SSSR count +205: ok 13123 # ring membership passed +205: ok 13124 # correct SSSR count +205: ok 13125 # ring membership passed +205: ok 13126 # correct SSSR count +205: ok 13127 # ring membership passed +205: ok 13128 # correct SSSR count +205: ok 13129 # ring membership passed +205: ok 13130 # correct SSSR count +205: ok 13131 # ring membership passed +205: ok 13132 # correct SSSR count +205: ok 13133 # ring membership passed +205: ok 13134 # correct SSSR count +205: ok 13135 # ring membership passed +205: ok 13136 # correct SSSR count +205: ok 13137 # ring membership passed +205: ok 13138 # correct ring bond data +205: ok 13139 # correct ring bond data +205: ok 13140 # correct ring bond data +205: ok 13141 # correct ring bond data +205: ok 13142 # correct ring bond data +205: ok 13143 # correct ring bond data +205: ok 13144 # correct ring bond data +205: ok 13145 # correct ring bond data +205: ok 13146 # correct ring bond data +205: ok 13147 # correct ring bond data +205: ok 13148 # SSSR size matches reference +205: ok 13149 # correct SSSR count +205: ok 13150 # ring membership passed +205: ok 13151 # correct SSSR count +205: ok 13152 # ring membership passed +205: ok 13153 # correct SSSR count +205: ok 13154 # ring membership passed +205: ok 13155 # correct SSSR count +205: ok 13156 # ring membership passed +205: ok 13157 # correct SSSR count +205: ok 13158 # ring membership passed +205: ok 13159 # correct SSSR count +205: ok 13160 # ring membership passed +205: ok 13161 # correct SSSR count +205: ok 13162 # ring membership passed +205: ok 13163 # correct SSSR count +205: ok 13164 # ring membership passed +205: ok 13165 # correct SSSR count +205: ok 13166 # ring membership passed +205: ok 13167 # correct SSSR count +205: ok 13168 # ring membership passed +205: ok 13169 # correct ring bond data +205: ok 13170 # correct ring bond data +205: ok 13171 # correct ring bond data +205: ok 13172 # correct ring bond data +205: ok 13173 # correct ring bond data +205: ok 13174 # correct ring bond data +205: ok 13175 # correct ring bond data +205: ok 13176 # correct ring bond data +205: ok 13177 # correct ring bond data +205: ok 13178 # correct ring bond data +205: ok 13179 # correct ring bond data +205: ok 13180 # correct ring bond data +205: ok 13181 # correct ring bond data +205: ok 13182 # correct ring bond data +205: ok 13183 # correct ring bond data +205: ok 13184 # correct ring bond data +205: ok 13185 # correct ring bond data +205: ok 13186 # correct ring bond data +205: ok 13187 # correct ring bond data +205: ok 13188 # correct ring bond data +205: ok 13189 # correct ring bond data +205: ok 13190 # correct ring bond data +205: ok 13191 # correct ring bond data +205: ok 13192 # correct ring bond data +205: ok 13193 # correct ring bond data +205: ok 13194 # correct ring bond data +205: ok 13195 # correct ring bond data +205: ok 13196 # correct ring bond data +205: ok 13197 # correct ring bond data +205: ok 13198 # correct ring bond data +205: ok 13199 # correct ring bond data +205: ok 13200 # correct ring bond data +205: ok 13201 # correct ring bond data +205: ok 13202 # correct ring bond data +205: ok 13203 # correct ring bond data +205: ok 13204 # correct ring bond data +205: ok 13205 # correct ring bond data +205: ok 13206 # correct ring bond data +205: ok 13207 # correct ring bond data +205: ok 13208 # correct ring bond data +205: ok 13209 # correct ring bond data +205: ok 13210 # correct ring bond data +205: ok 13211 # correct ring bond data +205: ok 13212 # correct ring bond data +205: ok 13213 # correct ring bond data +205: ok 13214 # correct ring bond data +205: ok 13215 # correct ring bond data +205: ok 13216 # correct ring bond data +205: ok 13217 # correct ring bond data +205: ok 13218 # correct ring bond data +205: ok 13219 # correct ring bond data +205: ok 13220 # correct ring bond data +205: ok 13221 # correct ring bond data +205: ok 13222 # correct ring bond data +205: ok 13223 # correct ring bond data +205: ok 13224 # correct ring bond data +205: ok 13225 # SSSR size matches reference +205: ok 13226 # correct SSSR count +205: ok 13227 # ring membership passed +205: ok 13228 # correct SSSR count +205: ok 13229 # ring membership passed +205: ok 13230 # correct SSSR count +205: ok 13231 # ring membership passed +205: ok 13232 # correct SSSR count +205: ok 13233 # ring membership passed +205: ok 13234 # correct SSSR count +205: ok 13235 # ring membership passed +205: ok 13236 # correct SSSR count +205: ok 13237 # ring membership passed +205: ok 13238 # correct SSSR count +205: ok 13239 # ring membership passed +205: ok 13240 # correct SSSR count +205: ok 13241 # ring membership passed +205: ok 13242 # correct SSSR count +205: ok 13243 # ring membership passed +205: ok 13244 # correct SSSR count +205: ok 13245 # ring membership passed +205: ok 13246 # correct SSSR count +205: ok 13247 # ring membership passed +205: ok 13248 # correct SSSR count +205: ok 13249 # ring membership passed +205: ok 13250 # correct SSSR count +205: ok 13251 # ring membership passed +205: ok 13252 # correct SSSR count +205: ok 13253 # ring membership passed +205: ok 13254 # correct SSSR count +205: ok 13255 # ring membership passed +205: ok 13256 # correct SSSR count +205: ok 13257 # ring membership passed +205: ok 13258 # correct SSSR count +205: ok 13259 # ring membership passed +205: ok 13260 # correct SSSR count +205: ok 13261 # ring membership passed +205: ok 13262 # correct SSSR count +205: ok 13263 # ring membership passed +205: ok 13264 # correct SSSR count +205: ok 13265 # ring membership passed +205: ok 13266 # correct SSSR count +205: ok 13267 # ring membership passed +205: ok 13268 # correct SSSR count +205: ok 13269 # ring membership passed +205: ok 13270 # correct SSSR count +205: ok 13271 # ring membership passed +205: ok 13272 # correct SSSR count +205: ok 13273 # ring membership passed +205: ok 13274 # correct SSSR count +205: ok 13275 # ring membership passed +205: ok 13276 # correct SSSR count +205: ok 13277 # ring membership passed +205: ok 13278 # correct SSSR count +205: ok 13279 # ring membership passed +205: ok 13280 # correct SSSR count +205: ok 13281 # ring membership passed +205: ok 13282 # correct SSSR count +205: ok 13283 # ring membership passed +205: ok 13284 # correct SSSR count +205: ok 13285 # ring membership passed +205: ok 13286 # correct SSSR count +205: ok 13287 # ring membership passed +205: ok 13288 # correct SSSR count +205: ok 13289 # ring membership passed +205: ok 13290 # correct SSSR count +205: ok 13291 # ring membership passed +205: ok 13292 # correct SSSR count +205: ok 13293 # ring membership passed +205: ok 13294 # correct SSSR count +205: ok 13295 # ring membership passed +205: ok 13296 # correct SSSR count +205: ok 13297 # ring membership passed +205: ok 13298 # correct SSSR count +205: ok 13299 # ring membership passed +205: ok 13300 # correct SSSR count +205: ok 13301 # ring membership passed +205: ok 13302 # correct SSSR count +205: ok 13303 # ring membership passed +205: ok 13304 # correct SSSR count +205: ok 13305 # ring membership passed +205: ok 13306 # correct SSSR count +205: ok 13307 # ring membership passed +205: ok 13308 # correct SSSR count +205: ok 13309 # ring membership passed +205: ok 13310 # correct SSSR count +205: ok 13311 # ring membership passed +205: ok 13312 # correct SSSR count +205: ok 13313 # ring membership passed +205: ok 13314 # correct SSSR count +205: ok 13315 # ring membership passed +205: ok 13316 # correct SSSR count +205: ok 13317 # ring membership passed +205: ok 13318 # correct SSSR count +205: ok 13319 # ring membership passed +205: ok 13320 # correct SSSR count +205: ok 13321 # ring membership passed +205: ok 13322 # correct SSSR count +205: ok 13323 # ring membership passed +205: ok 13324 # correct SSSR count +205: ok 13325 # ring membership passed +205: ok 13326 # correct SSSR count +205: ok 13327 # ring membership passed +205: ok 13328 # correct ring bond data +205: ok 13329 # correct ring bond data +205: ok 13330 # correct ring bond data +205: ok 13331 # correct ring bond data +205: ok 13332 # correct ring bond data +205: ok 13333 # correct ring bond data +205: ok 13334 # correct ring bond data +205: ok 13335 # correct ring bond data +205: ok 13336 # correct ring bond data +205: ok 13337 # correct ring bond data +205: ok 13338 # SSSR size matches reference +205: ok 13339 # correct SSSR count +205: ok 13340 # ring membership passed +205: ok 13341 # correct SSSR count +205: ok 13342 # ring membership passed +205: ok 13343 # correct SSSR count +205: ok 13344 # ring membership passed +205: ok 13345 # correct SSSR count +205: ok 13346 # ring membership passed +205: ok 13347 # correct SSSR count +205: ok 13348 # ring membership passed +205: ok 13349 # correct SSSR count +205: ok 13350 # ring membership passed +205: ok 13351 # correct SSSR count +205: ok 13352 # ring membership passed +205: ok 13353 # correct SSSR count +205: ok 13354 # ring membership passed +205: ok 13355 # correct SSSR count +205: ok 13356 # ring membership passed +205: ok 13357 # correct SSSR count +205: ok 13358 # ring membership passed +205: ok 13359 # correct ring bond data +205: ok 13360 # correct ring bond data +205: ok 13361 # correct ring bond data +205: ok 13362 # correct ring bond data +205: ok 13363 # correct ring bond data +205: ok 13364 # correct ring bond data +205: ok 13365 # correct ring bond data +205: ok 13366 # correct ring bond data +205: ok 13367 # correct ring bond data +205: ok 13368 # correct ring bond data +205: ok 13369 # correct ring bond data +205: ok 13370 # correct ring bond data +205: ok 13371 # correct ring bond data +205: ok 13372 # correct ring bond data +205: ok 13373 # correct ring bond data +205: ok 13374 # correct ring bond data +205: ok 13375 # correct ring bond data +205: ok 13376 # correct ring bond data +205: ok 13377 # correct ring bond data +205: ok 13378 # correct ring bond data +205: ok 13379 # correct ring bond data +205: ok 13380 # correct ring bond data +205: ok 13381 # correct ring bond data +205: ok 13382 # correct ring bond data +205: ok 13383 # correct ring bond data +205: ok 13384 # correct ring bond data +205: ok 13385 # correct ring bond data +205: ok 13386 # correct ring bond data +205: ok 13387 # correct ring bond data +205: ok 13388 # correct ring bond data +205: ok 13389 # correct ring bond data +205: ok 13390 # correct ring bond data +205: ok 13391 # correct ring bond data +205: ok 13392 # correct ring bond data +205: ok 13393 # correct ring bond data +205: ok 13394 # correct ring bond data +205: ok 13395 # correct ring bond data +205: ok 13396 # correct ring bond data +205: ok 13397 # correct ring bond data +205: ok 13398 # correct ring bond data +205: ok 13399 # correct ring bond data +205: ok 13400 # correct ring bond data +205: ok 13401 # correct ring bond data +205: ok 13402 # correct ring bond data +205: ok 13403 # SSSR size matches reference +205: ok 13404 # correct SSSR count +205: ok 13405 # ring membership passed +205: ok 13406 # correct SSSR count +205: ok 13407 # ring membership passed +205: ok 13408 # correct SSSR count +205: ok 13409 # ring membership passed +205: ok 13410 # correct SSSR count +205: ok 13411 # ring membership passed +205: ok 13412 # correct SSSR count +205: ok 13413 # ring membership passed +205: ok 13414 # correct SSSR count +205: ok 13415 # ring membership passed +205: ok 13416 # correct SSSR count +205: ok 13417 # ring membership passed +205: ok 13418 # correct SSSR count +205: ok 13419 # ring membership passed +205: ok 13420 # correct SSSR count +205: ok 13421 # ring membership passed +205: ok 13422 # correct SSSR count +205: ok 13423 # ring membership passed +205: ok 13424 # correct SSSR count +205: ok 13425 # ring membership passed +205: ok 13426 # correct SSSR count +205: ok 13427 # ring membership passed +205: ok 13428 # correct SSSR count +205: ok 13429 # ring membership passed +205: ok 13430 # correct SSSR count +205: ok 13431 # ring membership passed +205: ok 13432 # correct SSSR count +205: ok 13433 # ring membership passed +205: ok 13434 # correct SSSR count +205: ok 13435 # ring membership passed +205: ok 13436 # correct SSSR count +205: ok 13437 # ring membership passed +205: ok 13438 # correct SSSR count +205: ok 13439 # ring membership passed +205: ok 13440 # correct SSSR count +205: ok 13441 # ring membership passed +205: ok 13442 # correct SSSR count +205: ok 13443 # ring membership passed +205: ok 13444 # correct SSSR count +205: ok 13445 # ring membership passed +205: ok 13446 # correct SSSR count +205: ok 13447 # ring membership passed +205: ok 13448 # correct SSSR count +205: ok 13449 # ring membership passed +205: ok 13450 # correct SSSR count +205: ok 13451 # ring membership passed +205: ok 13452 # correct SSSR count +205: ok 13453 # ring membership passed +205: ok 13454 # correct SSSR count +205: ok 13455 # ring membership passed +205: ok 13456 # correct SSSR count +205: ok 13457 # ring membership passed +205: ok 13458 # correct SSSR count +205: ok 13459 # ring membership passed +205: ok 13460 # correct SSSR count +205: ok 13461 # ring membership passed +205: ok 13462 # correct SSSR count +205: ok 13463 # ring membership passed +205: ok 13464 # correct SSSR count +205: ok 13465 # ring membership passed +205: ok 13466 # correct SSSR count +205: ok 13467 # ring membership passed +205: ok 13468 # correct SSSR count +205: ok 13469 # ring membership passed +205: ok 13470 # correct SSSR count +205: ok 13471 # ring membership passed +205: ok 13472 # correct SSSR count +205: ok 13473 # ring membership passed +205: ok 13474 # correct SSSR count +205: ok 13475 # ring membership passed +205: ok 13476 # correct SSSR count +205: ok 13477 # ring membership passed +205: ok 13478 # correct SSSR count +205: ok 13479 # ring membership passed +205: ok 13480 # correct SSSR count +205: ok 13481 # ring membership passed +205: ok 13482 # correct SSSR count +205: ok 13483 # ring membership passed +205: ok 13484 # correct SSSR count +205: ok 13485 # ring membership passed +205: ok 13486 # correct ring bond data +205: ok 13487 # correct ring bond data +205: ok 13488 # correct ring bond data +205: ok 13489 # correct ring bond data +205: ok 13490 # correct ring bond data +205: ok 13491 # correct ring bond data +205: ok 13492 # correct ring bond data +205: ok 13493 # correct ring bond data +205: ok 13494 # correct ring bond data +205: ok 13495 # correct ring bond data +205: ok 13496 # correct ring bond data +205: ok 13497 # correct ring bond data +205: ok 13498 # correct ring bond data +205: ok 13499 # correct ring bond data +205: ok 13500 # correct ring bond data +205: ok 13501 # correct ring bond data +205: ok 13502 # correct ring bond data +205: ok 13503 # correct ring bond data +205: ok 13504 # correct ring bond data +205: ok 13505 # correct ring bond data +205: ok 13506 # correct ring bond data +205: ok 13507 # correct ring bond data +205: ok 13508 # correct ring bond data +205: ok 13509 # correct ring bond data +205: ok 13510 # correct ring bond data +205: ok 13511 # correct ring bond data +205: ok 13512 # correct ring bond data +205: ok 13513 # correct ring bond data +205: ok 13514 # correct ring bond data +205: ok 13515 # correct ring bond data +205: ok 13516 # correct ring bond data +205: ok 13517 # correct ring bond data +205: ok 13518 # correct ring bond data +205: ok 13519 # correct ring bond data +205: ok 13520 # correct ring bond data +205: ok 13521 # correct ring bond data +205: ok 13522 # correct ring bond data +205: ok 13523 # correct ring bond data +205: ok 13524 # SSSR size matches reference +205: ok 13525 # correct SSSR count +205: ok 13526 # ring membership passed +205: ok 13527 # correct SSSR count +205: ok 13528 # ring membership passed +205: ok 13529 # correct SSSR count +205: ok 13530 # ring membership passed +205: ok 13531 # correct SSSR count +205: ok 13532 # ring membership passed +205: ok 13533 # correct SSSR count +205: ok 13534 # ring membership passed +205: ok 13535 # correct SSSR count +205: ok 13536 # ring membership passed +205: ok 13537 # correct SSSR count +205: ok 13538 # ring membership passed +205: ok 13539 # correct SSSR count +205: ok 13540 # ring membership passed +205: ok 13541 # correct SSSR count +205: ok 13542 # ring membership passed +205: ok 13543 # correct SSSR count +205: ok 13544 # ring membership passed +205: ok 13545 # correct SSSR count +205: ok 13546 # ring membership passed +205: ok 13547 # correct SSSR count +205: ok 13548 # ring membership passed +205: ok 13549 # correct SSSR count +205: ok 13550 # ring membership passed +205: ok 13551 # correct SSSR count +205: ok 13552 # ring membership passed +205: ok 13553 # correct SSSR count +205: ok 13554 # ring membership passed +205: ok 13555 # correct SSSR count +205: ok 13556 # ring membership passed +205: ok 13557 # correct SSSR count +205: ok 13558 # ring membership passed +205: ok 13559 # correct SSSR count +205: ok 13560 # ring membership passed +205: ok 13561 # correct SSSR count +205: ok 13562 # ring membership passed +205: ok 13563 # correct SSSR count +205: ok 13564 # ring membership passed +205: ok 13565 # correct SSSR count +205: ok 13566 # ring membership passed +205: ok 13567 # correct SSSR count +205: ok 13568 # ring membership passed +205: ok 13569 # correct SSSR count +205: ok 13570 # ring membership passed +205: ok 13571 # correct SSSR count +205: ok 13572 # ring membership passed +205: ok 13573 # correct SSSR count +205: ok 13574 # ring membership passed +205: ok 13575 # correct SSSR count +205: ok 13576 # ring membership passed +205: ok 13577 # correct SSSR count +205: ok 13578 # ring membership passed +205: ok 13579 # correct SSSR count +205: ok 13580 # ring membership passed +205: ok 13581 # correct SSSR count +205: ok 13582 # ring membership passed +205: ok 13583 # correct SSSR count +205: ok 13584 # ring membership passed +205: ok 13585 # correct SSSR count +205: ok 13586 # ring membership passed +205: ok 13587 # correct SSSR count +205: ok 13588 # ring membership passed +205: ok 13589 # correct SSSR count +205: ok 13590 # ring membership passed +205: ok 13591 # correct SSSR count +205: ok 13592 # ring membership passed +205: ok 13593 # correct SSSR count +205: ok 13594 # ring membership passed +205: ok 13595 # correct SSSR count +205: ok 13596 # ring membership passed +205: ok 13597 # correct ring bond data +205: ok 13598 # correct ring bond data +205: ok 13599 # correct ring bond data +205: ok 13600 # correct ring bond data +205: ok 13601 # correct ring bond data +205: ok 13602 # correct ring bond data +205: ok 13603 # correct ring bond data +205: ok 13604 # correct ring bond data +205: ok 13605 # correct ring bond data +205: ok 13606 # correct ring bond data +205: ok 13607 # correct ring bond data +205: ok 13608 # correct ring bond data +205: ok 13609 # correct ring bond data +205: ok 13610 # correct ring bond data +205: ok 13611 # correct ring bond data +205: ok 13612 # correct ring bond data +205: ok 13613 # correct ring bond data +205: ok 13614 # correct ring bond data +205: ok 13615 # correct ring bond data +205: ok 13616 # correct ring bond data +205: ok 13617 # correct ring bond data +205: ok 13618 # correct ring bond data +205: ok 13619 # correct ring bond data +205: ok 13620 # correct ring bond data +205: ok 13621 # correct ring bond data +205: ok 13622 # correct ring bond data +205: ok 13623 # correct ring bond data +205: ok 13624 # correct ring bond data +205: ok 13625 # correct ring bond data +205: ok 13626 # correct ring bond data +205: ok 13627 # correct ring bond data +205: ok 13628 # correct ring bond data +205: ok 13629 # correct ring bond data +205: ok 13630 # correct ring bond data +205: ok 13631 # correct ring bond data +205: ok 13632 # correct ring bond data +205: ok 13633 # correct ring bond data +205: ok 13634 # correct ring bond data +205: ok 13635 # correct ring bond data +205: ok 13636 # correct ring bond data +205: ok 13637 # correct ring bond data +205: ok 13638 # correct ring bond data +205: ok 13639 # correct ring bond data +205: ok 13640 # correct ring bond data +205: ok 13641 # SSSR size matches reference +205: ok 13642 # correct SSSR count +205: ok 13643 # ring membership passed +205: ok 13644 # correct SSSR count +205: ok 13645 # ring membership passed +205: ok 13646 # correct SSSR count +205: ok 13647 # ring membership passed +205: ok 13648 # correct SSSR count +205: ok 13649 # ring membership passed +205: ok 13650 # correct SSSR count +205: ok 13651 # ring membership passed +205: ok 13652 # correct SSSR count +205: ok 13653 # ring membership passed +205: ok 13654 # correct SSSR count +205: ok 13655 # ring membership passed +205: ok 13656 # correct SSSR count +205: ok 13657 # ring membership passed +205: ok 13658 # correct SSSR count +205: ok 13659 # ring membership passed +205: ok 13660 # correct SSSR count +205: ok 13661 # ring membership passed +205: ok 13662 # correct SSSR count +205: ok 13663 # ring membership passed +205: ok 13664 # correct SSSR count +205: ok 13665 # ring membership passed +205: ok 13666 # correct SSSR count +205: ok 13667 # ring membership passed +205: ok 13668 # correct SSSR count +205: ok 13669 # ring membership 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correct ring bond data +205: ok 13723 # correct ring bond data +205: ok 13724 # correct ring bond data +205: ok 13725 # correct ring bond data +205: ok 13726 # correct ring bond data +205: ok 13727 # correct ring bond data +205: ok 13728 # correct ring bond data +205: ok 13729 # SSSR size matches reference +205: ok 13730 # correct SSSR count +205: ok 13731 # ring membership passed +205: ok 13732 # correct SSSR count +205: ok 13733 # ring membership passed +205: ok 13734 # correct SSSR count +205: ok 13735 # ring membership passed +205: ok 13736 # correct SSSR count +205: ok 13737 # ring membership passed +205: ok 13738 # correct SSSR count +205: ok 13739 # ring membership passed +205: ok 13740 # correct SSSR count +205: ok 13741 # ring membership passed +205: ok 13742 # correct SSSR count +205: ok 13743 # ring membership passed +205: ok 13744 # correct SSSR count +205: ok 13745 # ring membership passed +205: ok 13746 # correct ring bond data +205: ok 13747 # correct ring bond data +205: ok 13748 # correct ring bond data +205: ok 13749 # correct ring bond data +205: ok 13750 # correct ring bond data +205: ok 13751 # correct ring bond data +205: ok 13752 # correct ring bond data +205: ok 13753 # correct ring bond data +205: ok 13754 # correct ring bond data +205: ok 13755 # correct ring bond data +205: ok 13756 # correct ring bond data +205: ok 13757 # correct ring bond data +205: ok 13758 # correct ring bond data +205: ok 13759 # correct ring bond data +205: ok 13760 # correct ring bond data +205: ok 13761 # correct ring bond data +205: ok 13762 # correct ring bond data +205: ok 13763 # SSSR size matches reference +205: ok 13764 # correct SSSR count +205: ok 13765 # ring membership passed +205: ok 13766 # correct SSSR count +205: ok 13767 # ring membership passed +205: ok 13768 # correct SSSR count +205: ok 13769 # ring membership passed +205: ok 13770 # correct SSSR count +205: ok 13771 # ring membership passed +205: ok 13772 # correct SSSR count +205: ok 13773 # ring membership passed +205: ok 13774 # correct SSSR count +205: ok 13775 # ring membership passed +205: ok 13776 # correct SSSR count +205: ok 13777 # ring membership passed +205: ok 13778 # correct SSSR count +205: ok 13779 # ring membership passed +205: ok 13780 # correct SSSR count +205: ok 13781 # ring membership passed +205: ok 13782 # correct SSSR count +205: ok 13783 # ring membership passed +205: ok 13784 # correct SSSR count +205: ok 13785 # ring membership passed +205: ok 13786 # correct SSSR count +205: ok 13787 # ring membership passed +205: ok 13788 # correct SSSR count +205: ok 13789 # ring membership passed +205: ok 13790 # correct SSSR count +205: ok 13791 # ring membership passed +205: ok 13792 # correct SSSR count +205: ok 13793 # ring membership passed +205: ok 13794 # correct SSSR count +205: ok 13795 # ring membership passed +205: ok 13796 # correct ring bond data +205: ok 13797 # correct ring bond data +205: ok 13798 # correct ring bond data +205: ok 13799 # 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correct SSSR count +205: ok 13980 # ring membership passed +205: ok 13981 # correct ring bond data +205: ok 13982 # correct ring bond data +205: ok 13983 # correct ring bond data +205: ok 13984 # correct ring bond data +205: ok 13985 # correct ring bond data +205: ok 13986 # correct ring bond data +205: ok 13987 # correct ring bond data +205: ok 13988 # correct ring bond data +205: ok 13989 # correct ring bond data +205: ok 13990 # correct ring bond data +205: ok 13991 # correct ring bond data +205: ok 13992 # SSSR size matches reference +205: ok 13993 # correct SSSR count +205: ok 13994 # ring membership passed +205: ok 13995 # correct SSSR count +205: ok 13996 # ring membership passed +205: ok 13997 # correct SSSR count +205: ok 13998 # ring membership passed +205: ok 13999 # correct SSSR count +205: ok 14000 # ring membership passed +205: ok 14001 # correct SSSR count +205: ok 14002 # ring membership passed +205: ok 14003 # correct SSSR count +205: ok 14004 # ring membership passed +205: ok 14005 # correct SSSR count +205: ok 14006 # ring membership passed +205: ok 14007 # correct SSSR count +205: ok 14008 # ring membership passed +205: ok 14009 # correct SSSR count +205: ok 14010 # ring membership passed +205: ok 14011 # correct SSSR count +205: ok 14012 # ring membership passed +205: ok 14013 # correct SSSR count +205: ok 14014 # ring membership passed +205: ok 14015 # correct ring bond data +205: ok 14016 # correct ring bond data +205: ok 14017 # correct ring bond data +205: ok 14018 # correct ring bond data +205: ok 14019 # correct ring bond data +205: ok 14020 # correct ring bond data +205: ok 14021 # correct ring bond data +205: ok 14022 # correct ring bond data +205: ok 14023 # correct ring bond data +205: ok 14024 # correct ring bond data +205: ok 14025 # correct ring bond data +205: ok 14026 # correct ring bond data +205: ok 14027 # correct ring bond data +205: ok 14028 # correct ring bond data +205: ok 14029 # correct ring bond data +205: ok 14030 # correct ring bond data +205: ok 14031 # correct ring bond data +205: ok 14032 # correct ring bond data +205: ok 14033 # correct ring bond data +205: ok 14034 # correct ring bond data +205: ok 14035 # correct ring bond data +205: ok 14036 # correct ring bond data +205: ok 14037 # SSSR size matches reference +205: ok 14038 # correct SSSR count +205: ok 14039 # ring membership passed +205: ok 14040 # correct SSSR count +205: ok 14041 # ring membership passed +205: ok 14042 # correct SSSR count +205: ok 14043 # ring membership passed +205: ok 14044 # correct SSSR count +205: ok 14045 # ring membership passed +205: ok 14046 # correct SSSR count +205: ok 14047 # ring membership passed +205: ok 14048 # correct SSSR count +205: ok 14049 # ring membership passed +205: ok 14050 # correct SSSR count +205: ok 14051 # ring membership passed +205: ok 14052 # correct SSSR count +205: ok 14053 # ring membership passed +205: ok 14054 # correct SSSR count +205: ok 14055 # ring membership passed +205: ok 14056 # correct SSSR count +205: ok 14057 # ring membership passed +205: ok 14058 # correct SSSR count +205: ok 14059 # ring membership passed +205: ok 14060 # correct SSSR count +205: ok 14061 # ring membership passed +205: ok 14062 # correct SSSR count +205: ok 14063 # ring membership passed +205: ok 14064 # correct SSSR count +205: ok 14065 # ring membership passed +205: ok 14066 # correct SSSR count +205: ok 14067 # ring membership passed +205: ok 14068 # correct SSSR count +205: ok 14069 # ring membership passed +205: ok 14070 # correct SSSR count +205: ok 14071 # ring membership passed +205: ok 14072 # correct SSSR count +205: ok 14073 # ring membership passed +205: ok 14074 # correct SSSR count +205: ok 14075 # ring membership passed +205: ok 14076 # correct ring bond data +205: ok 14077 # correct ring bond data +205: ok 14078 # correct ring bond data +205: ok 14079 # correct ring bond data +205: ok 14080 # correct ring bond data +205: ok 14081 # correct ring bond data +205: ok 14082 # correct ring bond data +205: ok 14083 # correct ring bond data +205: ok 14084 # correct ring bond data +205: ok 14085 # correct ring bond data +205: ok 14086 # correct ring bond data +205: ok 14087 # correct ring bond data +205: ok 14088 # correct ring bond data +205: ok 14089 # correct ring bond data +205: ok 14090 # correct ring bond data +205: ok 14091 # correct ring bond data +205: ok 14092 # correct ring bond data +205: ok 14093 # correct ring bond data +205: ok 14094 # correct ring bond data +205: ok 14095 # correct ring bond data +205: ok 14096 # correct ring bond data +205: ok 14097 # correct ring bond data +205: ok 14098 # correct ring bond data +205: ok 14099 # correct ring bond data +205: ok 14100 # correct ring bond data +205: ok 14101 # correct ring bond data +205: ok 14102 # correct ring bond data +205: ok 14103 # correct ring bond data +205: ok 14104 # correct ring bond data +205: ok 14105 # correct ring bond data +205: ok 14106 # correct ring bond data +205: ok 14107 # SSSR size matches reference +205: ok 14108 # correct SSSR count +205: ok 14109 # ring membership passed +205: ok 14110 # correct SSSR count +205: ok 14111 # ring membership passed +205: ok 14112 # correct SSSR count +205: ok 14113 # ring membership passed +205: ok 14114 # correct SSSR count +205: ok 14115 # ring membership passed +205: ok 14116 # correct SSSR count +205: ok 14117 # ring membership passed +205: ok 14118 # correct SSSR count +205: ok 14119 # ring membership passed +205: ok 14120 # correct SSSR count +205: ok 14121 # ring membership passed +205: ok 14122 # correct SSSR count +205: ok 14123 # ring membership passed +205: ok 14124 # correct SSSR count +205: ok 14125 # ring membership passed +205: ok 14126 # correct SSSR count +205: ok 14127 # ring membership passed +205: ok 14128 # correct SSSR count +205: ok 14129 # ring membership passed +205: ok 14130 # correct SSSR count +205: ok 14131 # ring membership passed +205: ok 14132 # correct SSSR count +205: ok 14133 # ring membership passed +205: ok 14134 # correct SSSR count +205: ok 14135 # ring membership passed +205: ok 14136 # correct SSSR count +205: ok 14137 # ring membership passed +205: ok 14138 # correct SSSR count +205: ok 14139 # ring membership passed +205: ok 14140 # correct SSSR count +205: ok 14141 # ring membership passed +205: ok 14142 # correct SSSR count +205: ok 14143 # ring membership passed +205: ok 14144 # correct SSSR count +205: ok 14145 # ring membership passed +205: ok 14146 # correct SSSR count +205: ok 14147 # ring membership passed +205: ok 14148 # correct SSSR count +205: ok 14149 # ring membership passed +205: ok 14150 # correct SSSR count +205: ok 14151 # ring membership passed +205: ok 14152 # correct SSSR count +205: ok 14153 # ring membership passed +205: ok 14154 # correct SSSR count +205: ok 14155 # ring membership passed +205: ok 14156 # correct SSSR count +205: ok 14157 # ring membership passed +205: ok 14158 # correct SSSR count +205: ok 14159 # ring membership passed +205: ok 14160 # correct SSSR count +205: ok 14161 # ring membership passed +205: ok 14162 # correct SSSR count +205: ok 14163 # ring membership passed +205: ok 14164 # correct ring bond data +205: ok 14165 # correct ring bond data +205: ok 14166 # correct ring bond data +205: ok 14167 # correct ring bond data +205: ok 14168 # correct ring bond data +205: ok 14169 # correct ring bond data +205: ok 14170 # correct ring bond data +205: ok 14171 # correct ring bond data +205: ok 14172 # correct ring bond data +205: ok 14173 # correct ring bond data +205: ok 14174 # correct ring bond data +205: ok 14175 # correct ring bond data +205: ok 14176 # correct ring bond data +205: ok 14177 # correct ring bond data +205: ok 14178 # correct ring bond data +205: ok 14179 # correct ring bond data +205: ok 14180 # correct ring bond data +205: ok 14181 # correct ring bond data +205: ok 14182 # correct ring bond data +205: ok 14183 # correct ring bond data +205: ok 14184 # correct ring 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data +205: ok 14237 # correct ring bond data +205: ok 14238 # correct ring bond data +205: ok 14239 # correct ring bond data +205: ok 14240 # correct ring bond data +205: ok 14241 # correct ring bond data +205: ok 14242 # correct ring bond data +205: ok 14243 # correct ring bond data +205: ok 14244 # correct ring bond data +205: ok 14245 # correct ring bond data +205: ok 14246 # correct ring bond data +205: ok 14247 # correct ring bond data +205: ok 14248 # SSSR size matches reference +205: ok 14249 # correct SSSR count +205: ok 14250 # ring membership passed +205: ok 14251 # correct SSSR count +205: ok 14252 # ring membership passed +205: ok 14253 # correct SSSR count +205: ok 14254 # ring membership passed +205: ok 14255 # correct SSSR count +205: ok 14256 # ring membership passed +205: ok 14257 # correct SSSR count +205: ok 14258 # ring membership passed +205: ok 14259 # correct SSSR count +205: ok 14260 # ring membership passed +205: ok 14261 # correct SSSR count +205: ok 14262 # ring membership passed +205: ok 14263 # correct SSSR count +205: ok 14264 # ring membership passed +205: ok 14265 # correct SSSR count +205: ok 14266 # ring membership passed +205: ok 14267 # correct SSSR count +205: ok 14268 # ring membership passed +205: ok 14269 # correct SSSR count +205: ok 14270 # ring membership passed +205: ok 14271 # correct SSSR count +205: ok 14272 # ring membership passed +205: ok 14273 # correct SSSR count +205: ok 14274 # ring membership passed +205: ok 14275 # correct SSSR count +205: ok 14276 # ring membership passed +205: ok 14277 # correct SSSR count +205: ok 14278 # ring membership passed +205: ok 14279 # correct ring bond data +205: ok 14280 # correct ring bond data +205: ok 14281 # correct ring bond data +205: ok 14282 # correct ring bond data +205: ok 14283 # correct ring bond data +205: ok 14284 # correct ring bond data +205: ok 14285 # correct ring bond data +205: ok 14286 # correct ring bond data +205: ok 14287 # correct ring bond data +205: ok 14288 # correct ring bond data +205: ok 14289 # correct ring bond data +205: ok 14290 # correct ring bond data +205: ok 14291 # correct ring bond data +205: ok 14292 # correct ring bond data +205: ok 14293 # correct ring bond data +205: ok 14294 # correct ring bond data +205: ok 14295 # correct ring bond data +205: ok 14296 # correct ring bond data +205: ok 14297 # correct ring bond data +205: ok 14298 # correct ring bond data +205: ok 14299 # correct ring bond data +205: ok 14300 # correct ring bond data +205: ok 14301 # correct ring bond data +205: ok 14302 # correct ring bond data +205: ok 14303 # correct ring bond data +205: ok 14304 # correct ring bond data +205: ok 14305 # correct ring bond data +205: ok 14306 # correct ring bond data +205: ok 14307 # correct ring bond data +205: ok 14308 # correct ring bond data +205: ok 14309 # correct ring bond data +205: ok 14310 # correct ring bond data +205: ok 14311 # correct ring bond data +205: ok 14312 # correct ring bond data +205: ok 14313 # correct ring bond data +205: ok 14314 # correct ring bond data +205: ok 14315 # correct ring bond data +205: ok 14316 # correct ring bond data +205: ok 14317 # correct ring bond data +205: ok 14318 # correct ring bond data +205: ok 14319 # correct ring bond data +205: ok 14320 # correct ring bond data +205: ok 14321 # correct ring bond data +205: ok 14322 # correct ring bond data +205: ok 14323 # correct ring bond data +205: ok 14324 # correct ring bond data +205: ok 14325 # correct ring bond data +205: ok 14326 # SSSR size matches reference +205: ok 14327 # correct SSSR count +205: ok 14328 # ring membership passed +205: ok 14329 # correct SSSR count +205: ok 14330 # ring membership passed +205: ok 14331 # correct SSSR count +205: ok 14332 # ring membership passed +205: ok 14333 # correct SSSR count +205: ok 14334 # ring membership passed +205: ok 14335 # correct SSSR count +205: ok 14336 # ring membership passed +205: ok 14337 # correct SSSR count +205: ok 14338 # ring membership passed +205: ok 14339 # correct SSSR count +205: ok 14340 # ring membership passed +205: ok 14341 # correct SSSR count +205: ok 14342 # ring membership passed +205: ok 14343 # correct SSSR count +205: ok 14344 # ring membership passed +205: ok 14345 # correct SSSR count +205: ok 14346 # ring membership passed +205: ok 14347 # correct SSSR count +205: ok 14348 # ring membership passed +205: ok 14349 # correct SSSR count +205: ok 14350 # ring membership passed +205: ok 14351 # correct SSSR count +205: ok 14352 # ring membership passed +205: ok 14353 # correct SSSR count +205: ok 14354 # ring membership passed +205: ok 14355 # correct SSSR count +205: ok 14356 # ring membership passed +205: ok 14357 # correct SSSR count +205: ok 14358 # ring membership passed +205: ok 14359 # correct SSSR count +205: ok 14360 # ring membership passed +205: ok 14361 # correct SSSR count +205: ok 14362 # ring membership passed +205: ok 14363 # correct SSSR count +205: ok 14364 # ring membership passed +205: ok 14365 # correct SSSR count +205: ok 14366 # ring membership passed +205: ok 14367 # correct SSSR count +205: ok 14368 # ring membership passed +205: ok 14369 # correct SSSR count +205: ok 14370 # ring membership passed +205: ok 14371 # correct SSSR count +205: ok 14372 # ring membership passed +205: ok 14373 # correct SSSR count +205: ok 14374 # ring membership passed +205: ok 14375 # correct SSSR count +205: ok 14376 # ring membership passed +205: ok 14377 # correct SSSR count +205: ok 14378 # ring membership passed +205: ok 14379 # correct SSSR count +205: ok 14380 # ring membership passed +205: ok 14381 # correct SSSR count +205: ok 14382 # ring membership passed +205: ok 14383 # correct SSSR count +205: ok 14384 # ring membership passed +205: ok 14385 # correct SSSR count +205: ok 14386 # ring membership passed +205: ok 14387 # correct SSSR count +205: ok 14388 # ring membership passed +205: ok 14389 # correct SSSR count +205: ok 14390 # ring membership passed +205: ok 14391 # correct SSSR count +205: ok 14392 # ring membership passed +205: ok 14393 # correct SSSR count +205: ok 14394 # ring membership passed +205: ok 14395 # correct SSSR count +205: ok 14396 # ring membership passed +205: ok 14397 # correct SSSR count +205: ok 14398 # ring membership passed +205: ok 14399 # correct SSSR count +205: ok 14400 # ring membership passed +205: ok 14401 # correct SSSR count +205: ok 14402 # ring membership passed +205: ok 14403 # correct SSSR count +205: ok 14404 # ring membership passed +205: ok 14405 # correct SSSR count +205: ok 14406 # ring membership passed +205: ok 14407 # correct SSSR count +205: ok 14408 # ring membership passed +205: ok 14409 # correct SSSR count +205: ok 14410 # ring membership passed +205: ok 14411 # correct SSSR count +205: ok 14412 # ring membership passed +205: ok 14413 # correct SSSR count +205: ok 14414 # ring membership passed +205: ok 14415 # correct SSSR count +205: ok 14416 # ring membership passed +205: ok 14417 # correct ring bond data +205: ok 14418 # correct ring bond data +205: ok 14419 # correct ring bond data +205: ok 14420 # correct ring bond data +205: ok 14421 # correct ring bond data +205: ok 14422 # correct ring bond data +205: ok 14423 # correct ring bond data +205: ok 14424 # correct ring bond data +205: ok 14425 # correct ring bond data +205: ok 14426 # correct ring bond data +205: ok 14427 # correct ring bond data +205: ok 14428 # correct ring bond data +205: ok 14429 # correct ring bond data +205: ok 14430 # correct ring bond data +205: ok 14431 # correct ring bond data +205: ok 14432 # correct ring bond data +205: ok 14433 # correct ring bond data +205: ok 14434 # correct ring bond data +205: ok 14435 # correct ring bond data +205: ok 14436 # correct ring bond data +205: ok 14437 # correct ring bond data +205: ok 14438 # correct ring bond data +205: ok 14439 # correct ring bond data +205: ok 14440 # correct ring bond data +205: ok 14441 # correct ring bond data +205: ok 14442 # correct ring bond data +205: ok 14443 # correct ring bond data +205: ok 14444 # correct ring bond data +205: ok 14445 # correct ring bond data +205: ok 14446 # correct ring bond data +205: ok 14447 # correct ring bond data +205: ok 14448 # correct ring bond data +205: ok 14449 # correct ring bond data +205: ok 14450 # correct ring bond data +205: ok 14451 # correct ring bond data +205: ok 14452 # correct ring bond data +205: ok 14453 # correct ring bond data +205: ok 14454 # SSSR size matches reference +205: ok 14455 # correct SSSR count +205: ok 14456 # ring membership passed +205: ok 14457 # correct SSSR count +205: ok 14458 # ring membership passed +205: ok 14459 # correct SSSR count +205: ok 14460 # ring membership passed +205: ok 14461 # correct SSSR count +205: ok 14462 # ring membership passed +205: ok 14463 # correct SSSR count +205: ok 14464 # ring membership passed +205: ok 14465 # correct SSSR count +205: ok 14466 # ring membership passed +205: ok 14467 # correct SSSR count +205: ok 14468 # ring membership passed +205: ok 14469 # correct SSSR count +205: ok 14470 # ring membership passed +205: ok 14471 # correct SSSR count +205: ok 14472 # ring membership passed +205: ok 14473 # correct SSSR count +205: ok 14474 # ring membership passed +205: ok 14475 # correct SSSR count +205: ok 14476 # ring membership passed +205: ok 14477 # correct SSSR count +205: ok 14478 # ring membership passed +205: ok 14479 # correct SSSR count +205: ok 14480 # ring membership passed +205: ok 14481 # correct SSSR count +205: ok 14482 # ring membership passed +205: ok 14483 # correct SSSR count +205: ok 14484 # ring membership passed +205: ok 14485 # correct SSSR count +205: ok 14486 # ring membership passed +205: ok 14487 # correct SSSR count +205: ok 14488 # ring membership passed +205: ok 14489 # correct SSSR count +205: ok 14490 # ring membership passed +205: ok 14491 # correct SSSR count +205: ok 14492 # ring membership passed +205: ok 14493 # correct SSSR count +205: ok 14494 # ring membership passed +205: ok 14495 # correct SSSR count +205: ok 14496 # ring membership passed +205: ok 14497 # correct SSSR count +205: ok 14498 # ring membership passed +205: ok 14499 # correct SSSR count +205: ok 14500 # ring membership passed +205: ok 14501 # correct SSSR count +205: ok 14502 # ring membership passed +205: ok 14503 # correct SSSR count +205: ok 14504 # ring membership passed +205: ok 14505 # correct SSSR count +205: ok 14506 # ring membership passed +205: ok 14507 # correct SSSR count +205: ok 14508 # ring membership passed +205: ok 14509 # correct SSSR count +205: ok 14510 # ring membership passed +205: ok 14511 # correct SSSR count +205: ok 14512 # ring membership passed +205: ok 14513 # correct SSSR count +205: ok 14514 # ring membership passed +205: ok 14515 # correct SSSR count +205: ok 14516 # ring membership passed +205: ok 14517 # correct SSSR count +205: ok 14518 # ring membership passed +205: ok 14519 # correct SSSR count +205: ok 14520 # ring membership passed +205: ok 14521 # correct ring bond data +205: ok 14522 # correct ring bond data +205: ok 14523 # correct ring bond data +205: ok 14524 # correct ring bond data +205: ok 14525 # correct ring bond data +205: ok 14526 # correct ring bond data +205: ok 14527 # correct ring bond data +205: ok 14528 # correct ring bond data +205: ok 14529 # correct ring bond data +205: ok 14530 # correct ring bond data +205: ok 14531 # correct ring bond data +205: ok 14532 # correct ring bond data +205: ok 14533 # correct ring bond data +205: ok 14534 # correct ring bond data +205: ok 14535 # correct ring bond data +205: ok 14536 # correct ring bond data +205: ok 14537 # correct ring bond data +205: ok 14538 # correct ring bond data +205: ok 14539 # correct ring bond data +205: ok 14540 # correct ring bond data +205: ok 14541 # correct ring bond data +205: ok 14542 # correct ring bond data +205: ok 14543 # correct ring bond data +205: ok 14544 # correct ring bond data +205: ok 14545 # correct ring bond data +205: ok 14546 # correct ring bond data +205: ok 14547 # SSSR size matches reference +205: ok 14548 # correct SSSR count +205: ok 14549 # ring membership passed +205: ok 14550 # correct SSSR count +205: ok 14551 # ring membership passed +205: ok 14552 # correct SSSR count +205: ok 14553 # ring membership passed +205: ok 14554 # correct SSSR count +205: ok 14555 # ring membership passed +205: ok 14556 # correct SSSR count +205: ok 14557 # ring membership passed +205: ok 14558 # correct SSSR count +205: ok 14559 # ring membership passed +205: ok 14560 # correct SSSR count +205: ok 14561 # ring membership passed +205: ok 14562 # correct SSSR count +205: ok 14563 # ring membership passed +205: ok 14564 # correct SSSR count +205: ok 14565 # ring membership passed +205: ok 14566 # correct SSSR count +205: ok 14567 # ring membership passed +205: ok 14568 # correct SSSR count +205: ok 14569 # ring membership passed +205: ok 14570 # correct SSSR count +205: ok 14571 # ring membership passed +205: ok 14572 # correct SSSR count +205: ok 14573 # ring membership passed +205: ok 14574 # correct SSSR count +205: ok 14575 # ring membership passed +205: ok 14576 # correct SSSR count +205: ok 14577 # ring membership passed +205: ok 14578 # correct SSSR count +205: ok 14579 # ring membership passed +205: ok 14580 # correct SSSR count +205: ok 14581 # ring membership passed +205: ok 14582 # correct SSSR count +205: ok 14583 # ring membership passed +205: ok 14584 # correct SSSR count +205: ok 14585 # ring membership passed +205: ok 14586 # correct SSSR count +205: ok 14587 # ring membership passed +205: ok 14588 # correct SSSR count +205: ok 14589 # ring membership passed +205: ok 14590 # correct SSSR count +205: ok 14591 # ring membership passed +205: ok 14592 # correct SSSR count +205: ok 14593 # ring membership passed +205: ok 14594 # correct SSSR count +205: ok 14595 # ring membership passed +205: ok 14596 # correct SSSR count +205: ok 14597 # ring membership passed +205: ok 14598 # correct SSSR count +205: ok 14599 # ring membership passed +205: ok 14600 # correct ring bond data +205: ok 14601 # correct ring bond data +205: ok 14602 # correct ring bond data +205: ok 14603 # correct ring bond data +205: ok 14604 # correct ring bond data +205: ok 14605 # correct ring bond data +205: ok 14606 # correct ring bond data +205: ok 14607 # correct ring bond data +205: ok 14608 # correct ring bond data +205: ok 14609 # correct ring bond data +205: ok 14610 # correct ring bond data +205: ok 14611 # correct ring bond data +205: ok 14612 # correct ring bond data +205: ok 14613 # correct ring bond data +205: ok 14614 # correct ring bond data +205: ok 14615 # correct ring bond data +205: ok 14616 # correct ring bond data +205: ok 14617 # correct ring bond data +205: ok 14618 # correct ring bond data +205: ok 14619 # correct ring bond data +205: ok 14620 # correct ring bond data +205: ok 14621 # correct ring bond data +205: ok 14622 # correct ring bond data +205: ok 14623 # correct ring bond data +205: ok 14624 # correct ring bond data +205: ok 14625 # correct ring bond data +205: ok 14626 # correct ring bond data +205: ok 14627 # correct ring bond data +205: ok 14628 # correct ring bond data +205: ok 14629 # correct ring bond data +205: ok 14630 # correct ring bond data +205: ok 14631 # correct ring bond data +205: ok 14632 # correct ring bond data +205: ok 14633 # correct ring bond data +205: ok 14634 # correct ring bond data +205: ok 14635 # correct ring bond data +205: ok 14636 # correct ring bond data +205: ok 14637 # correct ring bond data +205: ok 14638 # correct ring bond data +205: ok 14639 # correct ring bond data +205: ok 14640 # correct ring bond data +205: ok 14641 # correct ring bond data +205: ok 14642 # SSSR size matches reference +205: ok 14643 # correct SSSR count +205: ok 14644 # ring membership passed +205: ok 14645 # correct SSSR count +205: ok 14646 # ring membership passed +205: ok 14647 # correct SSSR count +205: ok 14648 # ring membership passed +205: ok 14649 # correct SSSR count +205: ok 14650 # ring membership passed +205: ok 14651 # correct SSSR count +205: ok 14652 # ring membership passed +205: ok 14653 # correct SSSR count +205: ok 14654 # ring membership passed +205: ok 14655 # correct SSSR count +205: ok 14656 # ring membership passed +205: ok 14657 # correct SSSR count +205: ok 14658 # ring membership passed +205: ok 14659 # correct SSSR count +205: ok 14660 # ring membership passed +205: ok 14661 # correct SSSR count +205: ok 14662 # ring membership passed +205: ok 14663 # correct SSSR count +205: ok 14664 # ring membership passed +205: ok 14665 # correct SSSR count +205: ok 14666 # ring membership passed +205: ok 14667 # correct SSSR count +205: ok 14668 # ring membership passed +205: ok 14669 # correct SSSR count +205: ok 14670 # ring membership passed +205: ok 14671 # correct SSSR count +205: ok 14672 # ring membership passed +205: ok 14673 # correct SSSR count +205: ok 14674 # ring membership passed +205: ok 14675 # correct SSSR count +205: ok 14676 # ring membership passed +205: ok 14677 # correct SSSR count +205: ok 14678 # ring membership passed +205: ok 14679 # correct SSSR count +205: ok 14680 # ring membership passed +205: ok 14681 # correct SSSR count +205: ok 14682 # ring membership passed +205: ok 14683 # correct SSSR count +205: ok 14684 # ring membership passed +205: ok 14685 # correct SSSR count +205: ok 14686 # ring membership passed +205: ok 14687 # correct SSSR count +205: ok 14688 # ring membership passed +205: ok 14689 # correct SSSR count +205: ok 14690 # ring membership passed +205: ok 14691 # correct SSSR count +205: ok 14692 # ring membership passed +205: ok 14693 # correct SSSR count +205: ok 14694 # ring membership passed +205: ok 14695 # correct SSSR count +205: ok 14696 # ring membership passed +205: ok 14697 # correct SSSR count +205: ok 14698 # ring membership passed +205: ok 14699 # correct SSSR count +205: ok 14700 # ring membership passed +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydr_iqp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yds_iqs.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydt_iqb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yfw_4aa.sdf 185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) @@ -133358,14 +131936,50 @@ 185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) 185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu9_bi3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uum_afi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uuo_brf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv5_brw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv6_cce.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvt_i48.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvu_dch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uw6_nct.sdf +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) +177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) +177: angle ( 0.087, 0.372, 0.172) ( 0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) +177: torsion ( -0.134, 0.076, 0.077) ( -0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.435, -11.087, 13.768) (-15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 12 (175.179, -201.805, 127.701) (175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) +177: bond (167.839, -204.493, 105.488) (167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) +177: angle ( 0.417, 0.081, 0.023) ( 0.425, 0.086, 0.030) ( 0.36, 0.04, 0.02) +177: torsion ( 0.059, -0.086, -0.075) ( 0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.864, 2.694, 22.265) ( 6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 13 (201.756, -127.758, -175.256) (201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) +177: bond (204.461, -105.528, -167.895) (204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) +177: angle ( -0.092, -0.037, -0.434) ( -0.086, -0.030, -0.425) ( 0.05, 0.03, 0.38) +177: torsion ( 0.081, 0.072, -0.062) ( 0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.694, -22.266, -6.865) ( -2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 14 (-79.182, 45.542, -280.461) (-79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) +177: bond (-65.145, 61.024, -269.822) (-65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) +177: angle ( -0.189, 0.087, 0.372) ( -0.180, 0.092, 0.379) ( 0.16, 0.05, 0.27) +177: torsion ( -0.079, -0.134, 0.076) ( -0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-13.769, -15.435, -11.087) (-13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 15 (201.756, -127.758, 175.179) (201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) +177: bond (204.461, -105.528, 167.839) (204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) +177: angle ( -0.092, -0.037, 0.417) ( -0.086, -0.030, 0.425) ( 0.05, 0.03, 0.36) +177: torsion ( 0.081, 0.072, 0.059) ( 0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 16 (-252.054, 153.584, -0.039) (-252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) +177: bond (-231.402, 164.441, -0.027) (-231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) +177: angle ( -0.078, 0.245, -0.010) ( -0.070, 0.248, 0.000) ( 0.06, 0.08, 0.01) +177: torsion ( 0.027, 0.087, -0.001) ( 0.028, 0.091, -0.000) ( 0.00, 0.03, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) 185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) @@ -133410,6 +132024,256 @@ 185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) 185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +205: ok 14701 # correct SSSR count +205: ok 14702 # ring membership passed +205: ok 14703 # correct SSSR count +205: ok 14704 # ring membership passed +205: ok 14705 # correct SSSR count +205: ok 14706 # ring membership passed +205: ok 14707 # correct SSSR count +205: ok 14708 # ring membership passed +205: ok 14709 # correct SSSR count +205: ok 14710 # ring membership passed +205: ok 14711 # correct SSSR count +205: ok 14712 # ring membership passed +205: ok 14713 # correct SSSR count +205: ok 14714 # ring membership passed +205: ok 14715 # correct SSSR count +205: ok 14716 # ring membership passed +205: ok 14717 # correct SSSR count +205: ok 14718 # ring membership passed +205: ok 14719 # correct SSSR count +205: ok 14720 # ring membership passed +205: ok 14721 # correct SSSR count +205: ok 14722 # ring membership passed +205: ok 14723 # correct SSSR count +205: ok 14724 # ring membership passed +205: ok 14725 # correct ring bond data +205: ok 14726 # correct ring bond data +205: ok 14727 # correct ring bond data +205: ok 14728 # correct ring bond data +205: ok 14729 # correct ring bond data +205: ok 14730 # correct ring bond data +205: ok 14731 # correct ring bond data +205: ok 14732 # correct ring bond data +205: ok 14733 # correct ring bond data +205: ok 14734 # correct ring bond data +205: ok 14735 # correct ring bond data +205: ok 14736 # correct ring bond data +205: ok 14737 # correct ring bond data +205: ok 14738 # correct ring bond data +205: ok 14739 # correct ring bond data +205: ok 14740 # SSSR size matches reference +205: ok 14741 # correct SSSR count +205: ok 14742 # ring membership passed +205: ok 14743 # correct SSSR count +205: ok 14744 # ring membership passed +205: ok 14745 # correct SSSR count +205: ok 14746 # ring membership passed +205: ok 14747 # correct SSSR count +205: ok 14748 # ring membership passed +205: ok 14749 # correct SSSR count +205: ok 14750 # ring membership passed +205: ok 14751 # correct SSSR count +205: ok 14752 # ring membership passed +205: ok 14753 # correct SSSR count +205: ok 14754 # ring membership passed +205: ok 14755 # correct SSSR count +205: ok 14756 # ring membership passed +205: ok 14757 # correct SSSR count +205: ok 14758 # ring membership passed +205: ok 14759 # correct SSSR count +205: ok 14760 # ring membership passed +205: ok 14761 # correct SSSR count +205: ok 14762 # ring membership passed +205: ok 14763 # correct SSSR count +205: ok 14764 # ring membership passed +205: ok 14765 # correct SSSR count +205: ok 14766 # ring membership passed +205: ok 14767 # correct SSSR count +205: ok 14768 # ring membership passed +205: ok 14769 # correct ring bond data +205: ok 14770 # correct ring bond data +205: ok 14771 # correct ring bond data +205: ok 14772 # correct ring bond data +205: ok 14773 # correct ring bond data +205: ok 14774 # correct ring bond data +205: ok 14775 # correct ring bond data +205: ok 14776 # correct ring bond data +205: ok 14777 # correct ring bond data +205: ok 14778 # correct ring bond data +205: ok 14779 # correct ring bond data +205: ok 14780 # SSSR size matches reference +205: ok 14781 # correct SSSR count +205: ok 14782 # ring membership passed +205: ok 14783 # correct SSSR count +205: ok 14784 # ring membership passed +205: ok 14785 # correct SSSR count +205: ok 14786 # ring membership passed +205: ok 14787 # correct SSSR count +205: ok 14788 # ring membership passed +205: ok 14789 # correct SSSR count +205: ok 14790 # ring membership passed +205: ok 14791 # correct SSSR count +205: ok 14792 # ring membership passed +205: ok 14793 # correct SSSR count +205: ok 14794 # ring membership passed +205: ok 14795 # correct SSSR count +205: ok 14796 # ring membership passed +205: ok 14797 # correct SSSR count +205: ok 14798 # ring membership passed +205: ok 14799 # correct SSSR count +205: ok 14800 # ring membership passed +205: ok 14801 # correct SSSR count +205: ok 14802 # ring membership passed +205: ok 14803 # correct SSSR count +205: ok 14804 # ring membership passed +205: ok 14805 # correct ring bond data +205: ok 14806 # correct ring bond data +205: ok 14807 # correct ring bond data +205: ok 14808 # correct ring bond data +205: ok 14809 # correct ring bond data +205: ok 14810 # correct ring bond data +205: ok 14811 # correct ring bond data +205: ok 14812 # correct ring bond data +205: ok 14813 # SSSR size matches reference +205: ok 14814 # correct SSSR count +205: ok 14815 # ring membership passed +205: ok 14816 # correct SSSR count +205: ok 14817 # ring membership passed +205: ok 14818 # correct SSSR count +205: ok 14819 # ring membership passed +205: ok 14820 # correct SSSR count +205: ok 14821 # ring membership passed +205: ok 14822 # correct SSSR count +205: ok 14823 # ring membership passed +205: ok 14824 # correct SSSR count +205: ok 14825 # ring membership passed +205: ok 14826 # correct SSSR count +205: ok 14827 # ring membership passed +205: ok 14828 # correct SSSR count +205: ok 14829 # ring membership passed +205: ok 14830 # correct SSSR count +205: ok 14831 # ring membership passed +205: ok 14832 # correct SSSR count +205: ok 14833 # ring membership passed +205: ok 14834 # correct ring bond data +205: ok 14835 # correct ring bond data +205: ok 14836 # correct ring bond data +205: ok 14837 # correct ring bond data +205: ok 14838 # correct ring bond data +205: ok 14839 # correct ring bond data +205: ok 14840 # correct ring bond data +205: ok 14841 # correct ring bond data +205: ok 14842 # correct ring bond data +205: ok 14843 # correct ring bond data +205: ok 14844 # correct ring bond data +205: ok 14845 # correct ring bond data +205: ok 14846 # correct ring bond data +205: ok 14847 # correct ring bond data +205: ok 14848 # correct ring bond data +205: ok 14849 # SSSR size matches reference +205: ok 14850 # correct SSSR count +205: ok 14851 # ring membership passed +205: ok 14852 # correct SSSR count +205: ok 14853 # ring membership passed +205: ok 14854 # correct SSSR count +205: ok 14855 # ring membership passed +205: ok 14856 # correct SSSR count +205: ok 14857 # ring membership passed +205: ok 14858 # correct SSSR count +205: ok 14859 # ring membership passed +205: ok 14860 # correct SSSR count +205: ok 14861 # ring membership passed +205: ok 14862 # correct SSSR count +205: ok 14863 # ring membership passed +205: ok 14864 # correct SSSR count +205: ok 14865 # ring membership passed +205: ok 14866 # correct SSSR count +205: ok 14867 # ring membership passed +205: ok 14868 # correct SSSR count +205: ok 14869 # ring membership passed +205: ok 14870 # correct SSSR count +205: ok 14871 # ring membership passed +205: ok 14872 # correct SSSR count +205: ok 14873 # ring membership passed +205: ok 14874 # correct SSSR count +205: ok 14875 # ring membership passed +205: ok 14876 # correct SSSR count +205: ok 14877 # ring membership passed +205: ok 14878 # correct SSSR count +205: ok 14879 # ring membership passed +205: ok 14880 # correct SSSR count +205: ok 14881 # ring membership passed +205: ok 14882 # correct ring bond data +205: ok 14883 # correct ring bond data +205: ok 14884 # correct ring bond data +205: ok 14885 # correct ring bond data +205: ok 14886 # correct ring bond data +205: ok 14887 # correct ring bond data +205: ok 14888 # correct ring bond data +205: ok 14889 # correct ring bond data +205: ok 14890 # correct ring bond data +205: ok 14891 # correct ring bond data +205: ok 14892 # correct ring bond data +205: ok 14893 # SSSR size matches reference +205: ok 14894 # correct SSSR count +205: ok 14895 # ring membership passed +205: ok 14896 # correct SSSR count +205: ok 14897 # ring membership passed +205: ok 14898 # correct SSSR count +205: ok 14899 # ring membership passed +205: ok 14900 # correct SSSR count +205: ok 14901 # ring membership passed +205: ok 14902 # correct SSSR count +205: ok 14903 # ring membership passed +205: ok 14904 # correct SSSR count +205: ok 14905 # ring membership passed +205: ok 14906 # correct SSSR count +205: ok 14907 # ring membership passed +205: ok 14908 # correct SSSR count +205: ok 14909 # ring membership passed +205: ok 14910 # correct SSSR count +205: ok 14911 # ring membership passed +205: ok 14912 # correct SSSR count +205: ok 14913 # ring membership passed +205: ok 14914 # correct SSSR count +205: ok 14915 # ring membership passed +205: ok 14916 # correct SSSR count +205: ok 14917 # ring membership passed +205: ok 14918 # correct SSSR count +205: ok 14919 # ring membership passed +205: ok 14920 # correct ring bond data +205: ok 14921 # correct ring bond data +205: ok 14922 # correct ring bond data +205: ok 14923 # correct ring bond data +205: ok 14924 # correct ring bond data +205: ok 14925 # correct ring bond data +205: ok 14926 # SSSR size matches reference +205: ok 14927 # correct SSSR count +205: ok 14928 # ring membership passed +205: ok 14929 # correct SSSR count +205: ok 14930 # ring membership passed +205: ok 14931 # correct SSSR count +205: ok 14932 # ring membership passed +205: ok 14933 # correct SSSR count +205: ok 14934 # ring membership passed +205: ok 14935 # correct SSSR count +205: ok 14936 # ring membership passed +205: ok 14937 # correct SSSR count +205: ok 14938 # ring membership passed +205: ok 14939 # correct SSSR count +205: ok 14940 # ring membership passed +205: ok 14941 # correct SSSR count +205: ok 14942 # ring membership passed +205: ok 14943 # correct ring bond data +205: ok 14944 # correct ring bond data +205: ok 14945 # correct ring bond data +205: ok 14946 # correct ring bond data +205: ok 14947 # correct ring bond data +205: ok 14948 # correct ring bond data +205: ok 14949 # correct ring bond data +205: ok 14950 # correct ring bond data 185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) 185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) 185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) @@ -133455,13 +132319,744 @@ 185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) 185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) 185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwf_deg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwt_gtl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyc_pu7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyd_pu8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uye_pu9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyf_pu1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyh_pu0.sdf +205: ok 14951 # correct ring bond data +205: ok 14952 # correct ring bond data +205: ok 14953 # correct ring bond data +205: ok 14954 # correct ring bond data +205: ok 14955 # correct ring bond data +205: ok 14956 # SSSR size matches reference +205: ok 14957 # correct SSSR count +205: ok 14958 # ring membership passed +205: ok 14959 # correct SSSR count +205: ok 14960 # ring membership passed +205: ok 14961 # correct SSSR count +205: ok 14962 # ring membership passed +205: ok 14963 # correct SSSR count +205: ok 14964 # ring membership passed +205: ok 14965 # correct SSSR count +205: ok 14966 # ring membership passed +205: ok 14967 # correct SSSR count +205: ok 14968 # ring membership passed +205: ok 14969 # correct SSSR count +205: ok 14970 # ring membership passed +205: ok 14971 # correct SSSR count +205: ok 14972 # ring membership passed +205: ok 14973 # correct SSSR count +205: ok 14974 # ring membership passed +205: ok 14975 # correct SSSR count +205: ok 14976 # ring membership passed +205: ok 14977 # correct SSSR count +205: ok 14978 # ring membership passed +205: ok 14979 # correct SSSR count +205: ok 14980 # ring membership passed +205: ok 14981 # correct SSSR count +205: ok 14982 # ring membership passed +205: ok 14983 # correct ring bond data +205: ok 14984 # correct ring bond data +205: ok 14985 # correct ring bond data +205: ok 14986 # correct ring bond data +205: ok 14987 # correct ring bond data +205: ok 14988 # correct ring bond data +205: ok 14989 # SSSR size matches reference +205: ok 14990 # correct SSSR count +205: ok 14991 # ring membership passed +205: ok 14992 # correct SSSR count +205: ok 14993 # ring membership passed +205: ok 14994 # correct SSSR count +205: ok 14995 # ring membership passed +205: ok 14996 # correct SSSR count +205: ok 14997 # ring membership passed +205: ok 14998 # correct SSSR count +205: ok 14999 # ring membership passed +205: ok 15000 # correct SSSR count +205: ok 15001 # ring membership passed +205: ok 15002 # correct ring bond data +205: ok 15003 # correct ring bond data +205: ok 15004 # correct ring bond data +205: ok 15005 # correct ring bond data +205: ok 15006 # correct ring bond data +205: ok 15007 # correct ring bond data +205: ok 15008 # SSSR size matches reference +205: ok 15009 # correct SSSR count +205: ok 15010 # ring membership passed +205: ok 15011 # correct SSSR count +205: ok 15012 # ring membership passed +205: ok 15013 # correct SSSR count +205: ok 15014 # ring membership passed +205: ok 15015 # correct SSSR count +205: ok 15016 # ring membership passed +205: ok 15017 # correct SSSR count +205: ok 15018 # ring membership passed +205: ok 15019 # correct SSSR count +205: ok 15020 # ring membership passed +205: ok 15021 # correct ring bond data +205: ok 15022 # correct ring bond data +205: ok 15023 # correct ring bond data +205: ok 15024 # correct ring bond data +205: ok 15025 # correct ring bond data +205: ok 15026 # SSSR size matches reference +205: ok 15027 # correct SSSR count +205: ok 15028 # ring membership passed +205: ok 15029 # correct SSSR count +205: ok 15030 # ring membership passed +205: ok 15031 # correct SSSR count +205: ok 15032 # ring membership passed +205: ok 15033 # correct SSSR count +205: ok 15034 # ring membership passed +205: ok 15035 # correct SSSR count +205: ok 15036 # ring membership passed +205: ok 15037 # correct ring bond data +205: ok 15038 # correct ring bond data +205: ok 15039 # correct ring bond data +205: ok 15040 # correct ring bond data +205: ok 15041 # correct ring bond data +205: ok 15042 # correct ring bond data +205: ok 15043 # correct ring bond data +205: ok 15044 # correct ring bond data +205: ok 15045 # correct ring bond data +205: ok 15046 # correct ring bond data +205: ok 15047 # correct ring bond data +205: ok 15048 # correct ring bond data +205: ok 15049 # correct ring bond data +205: ok 15050 # correct ring bond data +205: ok 15051 # correct ring bond data +205: ok 15052 # correct ring bond data +205: ok 15053 # correct ring bond data +205: ok 15054 # correct ring bond data +205: ok 15055 # correct ring bond data +205: ok 15056 # correct ring bond data +205: ok 15057 # correct ring bond data +205: ok 15058 # SSSR size matches reference +205: ok 15059 # correct SSSR count +205: ok 15060 # ring membership passed +205: ok 15061 # correct SSSR count +205: ok 15062 # ring membership passed +205: ok 15063 # correct SSSR count +205: ok 15064 # ring membership passed +205: ok 15065 # correct SSSR count +205: ok 15066 # ring membership passed +205: ok 15067 # correct SSSR count +205: ok 15068 # ring membership passed +205: ok 15069 # correct SSSR count +205: ok 15070 # ring membership passed +205: ok 15071 # correct SSSR count +205: ok 15072 # ring membership passed +205: ok 15073 # correct SSSR count +205: ok 15074 # ring membership passed +205: ok 15075 # correct SSSR count +205: ok 15076 # ring membership passed +205: ok 15077 # correct SSSR count +205: ok 15078 # ring membership passed +205: ok 15079 # correct SSSR count +205: ok 15080 # ring membership passed +205: ok 15081 # correct SSSR count +205: ok 15082 # ring membership passed +205: ok 15083 # correct SSSR count +205: ok 15084 # ring membership passed +205: ok 15085 # correct SSSR count +205: ok 15086 # ring membership passed +205: ok 15087 # correct SSSR count +205: ok 15088 # ring membership passed +205: ok 15089 # correct SSSR count +205: ok 15090 # ring membership passed +205: ok 15091 # correct SSSR count +205: ok 15092 # ring membership passed +205: ok 15093 # correct SSSR count +205: ok 15094 # ring membership passed +205: ok 15095 # correct ring bond data +205: ok 15096 # correct ring bond data +205: ok 15097 # correct ring bond data +205: ok 15098 # correct ring bond data +205: ok 15099 # correct ring bond data +205: ok 15100 # correct ring bond data +205: ok 15101 # correct ring bond data +205: ok 15102 # correct ring bond data +205: ok 15103 # correct ring bond data +205: ok 15104 # correct ring bond data +205: ok 15105 # correct ring bond data +205: ok 15106 # correct ring bond data +205: ok 15107 # correct ring bond data +205: ok 15108 # correct ring bond data +205: ok 15109 # correct ring bond data +205: ok 15110 # correct ring bond data +205: ok 15111 # correct ring bond data +205: ok 15112 # correct ring bond data +205: ok 15113 # SSSR size matches reference +205: ok 15114 # correct SSSR count +205: ok 15115 # ring membership passed +205: ok 15116 # correct SSSR count +205: ok 15117 # ring membership passed +205: ok 15118 # correct SSSR count +205: ok 15119 # ring membership passed +205: ok 15120 # correct SSSR count +205: ok 15121 # ring membership passed +205: ok 15122 # correct SSSR count +205: ok 15123 # ring membership passed +205: ok 15124 # correct SSSR count +205: ok 15125 # ring membership passed +205: ok 15126 # correct SSSR count +205: ok 15127 # ring membership passed +205: ok 15128 # correct SSSR count +205: ok 15129 # ring membership passed +205: ok 15130 # correct SSSR count +205: ok 15131 # ring membership passed +205: ok 15132 # correct SSSR count +205: ok 15133 # ring membership passed +205: ok 15134 # correct SSSR count +205: ok 15135 # ring membership passed +205: ok 15136 # correct SSSR count +205: ok 15137 # ring membership passed +205: ok 15138 # correct SSSR count +205: ok 15139 # ring membership passed +205: ok 15140 # correct SSSR count +205: ok 15141 # ring membership passed +205: ok 15142 # correct SSSR count +205: ok 15143 # ring membership passed +205: ok 15144 # correct SSSR count +205: ok 15145 # ring membership passed +205: ok 15146 # correct ring bond data +205: ok 15147 # correct ring bond data +205: ok 15148 # correct ring bond data +205: ok 15149 # correct ring bond data +205: ok 15150 # correct ring bond data +205: ok 15151 # correct ring bond data +205: ok 15152 # correct ring bond data +205: ok 15153 # correct ring bond data +205: ok 15154 # correct ring bond data +205: ok 15155 # correct ring bond data +205: ok 15156 # correct ring bond data +205: ok 15157 # correct ring bond data +205: ok 15158 # correct ring bond data +205: ok 15159 # correct ring bond data +205: ok 15160 # correct ring bond data +205: ok 15161 # correct ring bond data +205: ok 15162 # correct ring bond data +205: ok 15163 # correct ring bond data +205: ok 15164 # correct ring bond data +205: ok 15165 # correct ring bond data +205: ok 15166 # correct ring bond data +205: ok 15167 # correct ring bond data +205: ok 15168 # SSSR size matches reference +205: ok 15169 # correct SSSR count +205: ok 15170 # ring membership passed +205: ok 15171 # correct SSSR count +205: ok 15172 # ring membership passed +205: ok 15173 # correct SSSR count +205: ok 15174 # ring membership passed +205: ok 15175 # correct SSSR count +205: ok 15176 # ring membership passed +205: ok 15177 # correct SSSR count +205: ok 15178 # ring membership passed +205: ok 15179 # correct SSSR count +205: ok 15180 # ring membership passed +205: ok 15181 # correct SSSR count +205: ok 15182 # ring membership passed +205: ok 15183 # correct SSSR count +205: ok 15184 # ring membership passed +205: ok 15185 # correct SSSR count +205: ok 15186 # ring membership passed +205: ok 15187 # correct SSSR count +205: ok 15188 # ring membership passed +205: ok 15189 # correct SSSR count +205: ok 15190 # ring membership passed +205: ok 15191 # correct SSSR count +205: ok 15192 # ring membership passed +205: ok 15193 # correct SSSR count +205: ok 15194 # ring membership passed +205: ok 15195 # correct SSSR count +205: ok 15196 # ring membership passed +205: ok 15197 # correct SSSR count +205: ok 15198 # ring membership passed +205: ok 15199 # correct SSSR count +205: ok 15200 # ring membership passed +205: ok 15201 # correct SSSR count +205: ok 15202 # ring membership passed +205: ok 15203 # correct SSSR count +205: ok 15204 # ring membership passed +205: ok 15205 # correct SSSR count +205: ok 15206 # ring membership passed +205: ok 15207 # correct ring bond data +205: ok 15208 # correct ring bond data +205: ok 15209 # correct ring bond data +205: ok 15210 # correct ring bond data +205: ok 15211 # correct ring bond data +205: ok 15212 # correct ring bond data +205: ok 15213 # correct ring bond data +205: ok 15214 # correct ring bond data +205: ok 15215 # correct ring bond data +205: ok 15216 # correct ring bond data +205: ok 15217 # correct ring bond data +205: ok 15218 # correct ring bond data +205: ok 15219 # correct ring bond data +205: ok 15220 # correct ring bond data +205: ok 15221 # correct ring bond data +205: ok 15222 # correct ring bond data +205: ok 15223 # correct ring bond data +205: ok 15224 # correct ring bond data +205: ok 15225 # correct ring bond data +205: ok 15226 # correct ring bond data +205: ok 15227 # correct ring bond data +205: ok 15228 # correct ring bond data +205: ok 15229 # SSSR size matches reference +205: ok 15230 # correct SSSR count +205: ok 15231 # ring membership passed +205: ok 15232 # correct SSSR count +205: ok 15233 # ring membership passed +205: ok 15234 # correct SSSR count +205: ok 15235 # ring membership passed +205: ok 15236 # correct SSSR count +205: ok 15237 # ring membership passed +205: ok 15238 # correct SSSR count +205: ok 15239 # ring membership passed +205: ok 15240 # correct SSSR count +205: ok 15241 # ring membership passed +205: ok 15242 # correct SSSR count +205: ok 15243 # ring membership passed +205: ok 15244 # correct SSSR count +205: ok 15245 # ring membership passed +205: ok 15246 # correct SSSR count +205: ok 15247 # ring membership passed +205: ok 15248 # correct SSSR count +205: ok 15249 # ring membership passed +205: ok 15250 # correct SSSR count +205: ok 15251 # ring membership passed +205: ok 15252 # correct SSSR count +205: ok 15253 # ring membership passed +205: ok 15254 # correct SSSR count +205: ok 15255 # ring membership passed +205: ok 15256 # correct SSSR count +205: ok 15257 # ring membership passed +205: ok 15258 # correct SSSR count +205: ok 15259 # ring membership passed +205: ok 15260 # correct SSSR count +205: ok 15261 # ring membership passed +205: ok 15262 # correct SSSR count +205: ok 15263 # ring membership passed +205: ok 15264 # correct SSSR count +205: ok 15265 # ring membership passed +205: ok 15266 # correct SSSR count +205: ok 15267 # ring membership passed +205: ok 15268 # correct ring bond data +205: ok 15269 # correct ring bond data +205: ok 15270 # correct ring bond data +205: ok 15271 # correct ring bond data +205: ok 15272 # correct ring bond data +205: ok 15273 # correct ring bond data +205: ok 15274 # correct ring bond data +205: ok 15275 # correct ring bond data +205: ok 15276 # correct ring bond data +205: ok 15277 # correct ring bond data +205: ok 15278 # correct ring bond data +205: ok 15279 # correct ring bond data +205: ok 15280 # correct ring bond data +205: ok 15281 # correct ring bond data +205: ok 15282 # correct ring bond data +205: ok 15283 # correct ring bond data +205: ok 15284 # correct ring bond data +205: ok 15285 # correct ring bond data +205: ok 15286 # correct ring bond data +205: ok 15287 # correct ring bond data +205: ok 15288 # correct ring bond data +205: ok 15289 # SSSR size matches reference +205: ok 15290 # correct SSSR count +205: ok 15291 # ring membership passed +205: ok 15292 # correct SSSR count +205: ok 15293 # ring membership passed +205: ok 15294 # correct SSSR count +205: ok 15295 # ring membership passed +205: ok 15296 # correct SSSR count +205: ok 15297 # ring membership passed +205: ok 15298 # correct SSSR count +205: ok 15299 # ring membership passed +205: ok 15300 # correct SSSR count +205: ok 15301 # ring membership passed +205: ok 15302 # correct SSSR count +205: ok 15303 # ring membership passed +205: ok 15304 # correct SSSR count +205: ok 15305 # ring membership passed +205: ok 15306 # correct SSSR count +205: ok 15307 # ring membership passed +205: ok 15308 # correct SSSR count +205: ok 15309 # ring membership passed +205: ok 15310 # correct SSSR count +205: ok 15311 # ring membership passed +205: ok 15312 # correct SSSR count +205: ok 15313 # ring membership passed +205: ok 15314 # correct SSSR count +205: ok 15315 # ring membership passed +205: ok 15316 # correct SSSR count +205: ok 15317 # ring membership passed +205: ok 15318 # correct SSSR count +205: ok 15319 # ring membership passed +205: ok 15320 # correct SSSR count +205: ok 15321 # ring membership passed +205: ok 15322 # correct SSSR count +205: ok 15323 # ring membership passed +205: ok 15324 # correct SSSR count +205: ok 15325 # ring membership passed +205: ok 15326 # correct ring bond data +205: ok 15327 # correct ring bond data +205: ok 15328 # correct ring bond data +205: ok 15329 # correct ring bond data +205: ok 15330 # correct ring bond data +205: ok 15331 # correct ring bond data +205: ok 15332 # correct ring bond data +205: ok 15333 # correct ring bond data +205: ok 15334 # correct ring bond data +205: ok 15335 # correct ring bond data +205: ok 15336 # correct ring bond data +205: ok 15337 # correct ring bond data +205: ok 15338 # correct ring bond data +205: ok 15339 # correct ring bond data +205: ok 15340 # correct ring bond data +205: ok 15341 # correct ring bond data +205: ok 15342 # correct ring bond data +205: ok 15343 # correct ring bond data +205: ok 15344 # SSSR size matches reference +205: ok 15345 # correct SSSR count +205: ok 15346 # ring membership passed +205: ok 15347 # correct SSSR count +205: ok 15348 # ring membership passed +205: ok 15349 # correct SSSR count +205: ok 15350 # ring membership passed +205: ok 15351 # correct SSSR count +205: ok 15352 # ring membership passed +205: ok 15353 # correct SSSR count +205: ok 15354 # ring membership passed +205: ok 15355 # correct SSSR count +205: ok 15356 # ring membership passed +205: ok 15357 # correct SSSR count +205: ok 15358 # ring membership passed +205: ok 15359 # correct SSSR count +205: ok 15360 # ring membership passed +205: ok 15361 # correct SSSR count +205: ok 15362 # ring membership passed +205: ok 15363 # correct SSSR count +205: ok 15364 # ring membership passed +205: ok 15365 # correct SSSR count +205: ok 15366 # ring membership passed +205: ok 15367 # correct SSSR count +205: ok 15368 # ring membership passed +205: ok 15369 # correct SSSR count +205: ok 15370 # ring membership passed +205: ok 15371 # correct SSSR count +205: ok 15372 # ring membership passed +205: ok 15373 # correct SSSR count +205: ok 15374 # ring membership passed +205: ok 15375 # correct SSSR count +205: ok 15376 # ring membership passed +205: ok 15377 # correct ring bond data +205: ok 15378 # correct ring bond data +205: ok 15379 # correct ring bond data +205: ok 15380 # correct ring bond data +205: ok 15381 # correct ring bond data +205: ok 15382 # correct ring bond data +205: ok 15383 # correct ring bond data +205: ok 15384 # correct ring bond data +205: ok 15385 # correct ring bond data +205: ok 15386 # correct ring bond data +205: ok 15387 # correct ring bond data +205: ok 15388 # correct ring bond data +205: ok 15389 # correct ring bond data +205: ok 15390 # correct ring bond data +205: ok 15391 # correct ring bond data +205: ok 15392 # correct ring bond data +205: ok 15393 # SSSR size matches reference +205: ok 15394 # correct SSSR count +205: ok 15395 # ring membership passed +205: ok 15396 # correct SSSR count +205: ok 15397 # ring membership passed +205: ok 15398 # correct SSSR count +205: ok 15399 # ring membership passed +205: ok 15400 # correct SSSR count +205: ok 15401 # ring membership passed +205: ok 15402 # correct SSSR count +205: ok 15403 # ring membership passed +205: ok 15404 # correct SSSR count +205: ok 15405 # ring membership passed +205: ok 15406 # correct SSSR count +205: ok 15407 # ring membership passed +205: ok 15408 # correct SSSR count +205: ok 15409 # ring membership passed +205: ok 15410 # correct SSSR count +205: ok 15411 # ring membership passed +205: ok 15412 # correct SSSR count +205: ok 15413 # ring membership passed +205: ok 15414 # correct SSSR count +205: ok 15415 # ring membership passed +205: ok 15416 # correct SSSR count +205: ok 15417 # ring membership passed +205: ok 15418 # correct SSSR count +205: ok 15419 # ring membership passed +205: ok 15420 # correct SSSR count +205: ok 15421 # ring membership passed +205: ok 15422 # correct SSSR count +205: ok 15423 # ring membership passed +205: ok 15424 # correct ring bond data +205: ok 15425 # correct ring bond data +205: ok 15426 # correct ring bond data +205: ok 15427 # correct ring bond data +205: ok 15428 # correct ring bond data +205: ok 15429 # correct ring bond data +205: ok 15430 # correct ring bond data +205: ok 15431 # correct ring bond data +205: ok 15432 # correct ring bond data +205: ok 15433 # correct ring bond data +205: ok 15434 # correct ring bond data +205: ok 15435 # correct ring bond data +205: ok 15436 # correct ring bond data +205: ok 15437 # correct ring bond data +205: ok 15438 # correct ring bond data +205: ok 15439 # correct ring bond data +205: ok 15440 # correct ring bond data +205: ok 15441 # correct ring bond data +205: ok 15442 # correct ring bond data +205: ok 15443 # SSSR size matches reference +205: ok 15444 # correct SSSR count +205: ok 15445 # ring membership passed +205: ok 15446 # correct SSSR count +205: ok 15447 # ring membership passed +205: ok 15448 # correct SSSR count +205: ok 15449 # ring membership passed +205: ok 15450 # correct SSSR count +205: ok 15451 # ring membership passed +205: ok 15452 # correct SSSR count +205: ok 15453 # ring membership passed +205: ok 15454 # correct SSSR count +205: ok 15455 # ring membership passed +205: ok 15456 # correct SSSR count +205: ok 15457 # ring membership passed +205: ok 15458 # correct SSSR count +205: ok 15459 # ring membership passed +205: ok 15460 # correct SSSR count +205: ok 15461 # ring membership passed +205: ok 15462 # correct SSSR count +205: ok 15463 # ring membership passed +205: ok 15464 # correct SSSR count +205: ok 15465 # ring membership passed +205: ok 15466 # correct SSSR count +205: ok 15467 # ring membership passed +205: ok 15468 # correct SSSR count +205: ok 15469 # ring membership passed +205: ok 15470 # correct SSSR count +205: ok 15471 # ring membership passed +205: ok 15472 # correct SSSR count +205: ok 15473 # ring membership passed +205: ok 15474 # correct SSSR count +205: ok 15475 # ring membership passed +205: ok 15476 # correct SSSR count +205: ok 15477 # ring membership passed +205: ok 15478 # correct ring bond data +205: ok 15479 # correct ring bond data +205: ok 15480 # correct ring bond data +205: ok 15481 # correct ring bond data +205: ok 15482 # correct ring bond data +205: ok 15483 # correct ring bond data +205: ok 15484 # correct ring bond data +205: ok 15485 # correct ring bond data +205: ok 15486 # correct ring bond data +205: ok 15487 # correct ring bond data +205: ok 15488 # correct ring bond data +205: ok 15489 # correct ring bond data +205: ok 15490 # SSSR size matches reference +205: ok 15491 # correct SSSR count +205: ok 15492 # ring membership passed +205: ok 15493 # correct SSSR count +205: ok 15494 # ring membership passed +205: ok 15495 # correct SSSR count +205: ok 15496 # ring membership passed +205: ok 15497 # correct SSSR count +205: ok 15498 # ring membership passed +205: ok 15499 # correct SSSR count +205: ok 15500 # ring membership passed +205: ok 15501 # correct SSSR count +205: ok 15502 # ring membership passed +205: ok 15503 # correct SSSR count +205: ok 15504 # ring membership passed +205: ok 15505 # correct SSSR count +205: ok 15506 # ring membership passed +205: ok 15507 # correct SSSR count +205: ok 15508 # ring membership passed +205: ok 15509 # correct SSSR count +205: ok 15510 # ring membership passed +205: ok 15511 # correct SSSR count +205: ok 15512 # ring membership passed +205: ok 15513 # correct ring bond data +205: ok 15514 # correct ring bond data +205: ok 15515 # correct ring bond data +205: ok 15516 # correct ring bond data +205: ok 15517 # correct ring bond data +205: ok 15518 # correct ring bond data +205: ok 15519 # correct ring bond data +205: ok 15520 # correct ring bond data +205: ok 15521 # correct ring bond data +205: ok 15522 # correct ring bond data +205: ok 15523 # correct ring bond data +205: ok 15524 # correct ring bond data +205: ok 15525 # correct ring bond data +205: ok 15526 # correct ring bond data +205: ok 15527 # correct ring bond data +205: ok 15528 # correct ring bond data +205: ok 15529 # correct ring bond data +205: ok 15530 # correct ring bond data +205: ok 15531 # correct ring bond data +205: ok 15532 # correct ring bond data +205: ok 15533 # correct ring bond data +205: ok 15534 # correct ring bond data +205: ok 15535 # SSSR size matches reference +205: ok 15536 # correct SSSR count +205: ok 15537 # ring membership passed +205: ok 15538 # correct SSSR count +205: ok 15539 # ring membership passed +205: ok 15540 # correct SSSR count +205: ok 15541 # ring membership passed +205: ok 15542 # correct SSSR count +205: ok 15543 # ring membership passed +205: ok 15544 # correct SSSR count +205: ok 15545 # ring membership passed +205: ok 15546 # correct SSSR count +205: ok 15547 # ring membership passed +205: ok 15548 # correct SSSR count +205: ok 15549 # ring membership passed +205: ok 15550 # correct SSSR count +205: ok 15551 # ring membership passed +205: ok 15552 # correct SSSR count +205: ok 15553 # ring membership passed +205: ok 15554 # correct SSSR count +205: ok 15555 # ring membership passed +205: ok 15556 # correct SSSR count +205: ok 15557 # ring membership passed +205: ok 15558 # correct SSSR count +205: ok 15559 # ring membership passed +205: ok 15560 # correct SSSR count +205: ok 15561 # ring membership passed +205: ok 15562 # correct SSSR count +205: ok 15563 # ring membership passed +205: ok 15564 # correct SSSR count +205: ok 15565 # ring membership passed +205: ok 15566 # correct SSSR count +205: ok 15567 # ring membership passed +205: ok 15568 # correct SSSR count +205: ok 15569 # ring membership passed +205: ok 15570 # correct SSSR count +205: ok 15571 # ring membership passed +205: ok 15572 # correct SSSR count +205: ok 15573 # ring membership passed +205: ok 15574 # correct ring bond data +205: ok 15575 # correct ring bond data +205: ok 15576 # correct ring bond data +205: ok 15577 # correct ring bond data +205: ok 15578 # correct ring bond data +205: ok 15579 # correct ring bond data +205: ok 15580 # correct ring bond data +205: ok 15581 # correct ring bond data +205: ok 15582 # correct ring bond data +205: ok 15583 # correct ring bond data +205: ok 15584 # correct ring bond data +205: ok 15585 # correct ring bond data +205: ok 15586 # correct ring bond data +205: ok 15587 # correct ring bond data +205: ok 15588 # correct ring bond data +205: ok 15589 # correct ring bond data +205: ok 15590 # correct ring bond data +205: ok 15591 # correct ring bond data +205: ok 15592 # correct ring bond data +205: ok 15593 # correct ring bond data +205: ok 15594 # SSSR size matches reference +205: ok 15595 # correct SSSR count +205: ok 15596 # ring membership passed +205: ok 15597 # correct SSSR count +205: ok 15598 # ring membership passed +205: ok 15599 # correct SSSR count +205: ok 15600 # ring membership passed +205: ok 15601 # correct SSSR count +205: ok 15602 # ring membership passed +205: ok 15603 # correct SSSR count +205: ok 15604 # ring membership passed +205: ok 15605 # correct SSSR count +205: ok 15606 # ring membership passed +205: ok 15607 # correct SSSR count +205: ok 15608 # ring membership passed +205: ok 15609 # correct SSSR count +205: ok 15610 # ring membership passed +205: ok 15611 # correct SSSR count +205: ok 15612 # ring membership passed +205: ok 15613 # correct SSSR count +205: ok 15614 # ring membership passed +205: ok 15615 # correct SSSR count +205: ok 15616 # ring membership passed +205: ok 15617 # correct SSSR count +205: ok 15618 # ring membership passed +205: ok 15619 # correct SSSR count +205: ok 15620 # ring membership passed +205: ok 15621 # correct SSSR count +205: ok 15622 # ring membership passed +205: ok 15623 # correct SSSR count +205: ok 15624 # ring membership passed +205: ok 15625 # correct SSSR count +205: ok 15626 # ring membership passed +205: ok 15627 # correct SSSR count +205: ok 15628 # ring membership passed +205: ok 15629 # correct SSSR count +205: ok 15630 # ring membership passed +205: ok 15631 # correct SSSR count +205: ok 15632 # ring membership passed +205: ok 15633 # correct ring bond data +205: ok 15634 # correct ring bond data +205: ok 15635 # correct ring bond data +205: ok 15636 # correct ring bond data +205: ok 15637 # correct ring bond data +205: ok 15638 # correct ring bond data +205: ok 15639 # SSSR size matches reference +205: ok 15640 # correct SSSR count +205: ok 15641 # ring membership passed +205: ok 15642 # correct SSSR count +205: ok 15643 # ring membership passed +205: ok 15644 # correct SSSR count +205: ok 15645 # ring membership passed +205: ok 15646 # correct SSSR count +205: ok 15647 # ring membership passed +205: ok 15648 # correct SSSR count +205: ok 15649 # ring membership passed +205: ok 15650 # correct SSSR count +205: ok 15651 # ring membership passed +205: ok 15652 # correct SSSR count +205: ok 15653 # ring membership passed +205: ok 15654 # correct ring bond data +205: ok 15655 # correct ring bond data +205: ok 15656 # correct ring bond data +205: ok 15657 # correct ring bond data +205: ok 15658 # correct ring bond data +205: ok 15659 # correct ring bond data +205: ok 15660 # SSSR size matches reference +205: ok 15661 # correct SSSR count +205: ok 15662 # ring membership passed +205: ok 15663 # correct SSSR count +205: ok 15664 # ring membership passed +205: ok 15665 # correct SSSR count +205: ok 15666 # ring membership passed +205: ok 15667 # correct SSSR count +205: ok 15668 # ring membership passed +205: ok 15669 # correct SSSR count +205: ok 15670 # ring membership passed +205: ok 15671 # correct SSSR count +205: ok 15672 # ring membership passed +205: ok 15673 # correct SSSR count +205: ok 15674 # ring membership passed +205: ok 15675 # correct ring bond data +205: ok 15676 # correct ring bond data +205: ok 15677 # SSSR size matches reference +205: ok 15678 # correct SSSR count +205: ok 15679 # ring membership passed +205: ok 15680 # correct SSSR count +205: ok 15681 # ring membership passed +205: ok 15682 # correct SSSR count +205: ok 15683 # ring membership passed +205: 1..15683 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygc_905.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygj_rmc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygk_rrc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhj_r6c.sdf 185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) @@ -133506,65 +133101,61 @@ 185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) 185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) 185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyi_puz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyk_pux.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uym_pu3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyr_d1l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uys_h1l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uz1_ifl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uzw_cdh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v08_ntz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v0o_inr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1a_kdg.sdf -178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) -178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) -178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) -178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) -178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) -178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 18 # gradients -178: ok 19 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) -178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) -178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) -178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) -178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) -178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) -178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) -178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) -178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) -178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_1mm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_p22.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi1_1tb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi3_ly2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yim_cm4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yin_cm3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yki_nfz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ykr_628.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ymt_dr9.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynd_sfa.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynh_suo.sdf +177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) +177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) +177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) +177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) +177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02) +177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) +177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) +177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28) +177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) +177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) +177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27) +177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) +177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) +177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04) +177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02) +177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) +177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05) +177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) +177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) +177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) 185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) @@ -133610,119 +133201,6 @@ 185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1j_fa3.sdf -177: bond ( 3.025, -78.820, 25.958) ( 3.043, -78.802, 25.977) ( 0.59, 0.02, 0.07) -177: angle (-49.068, 110.969, -36.714) (-49.060, 110.978, -36.707) ( 0.02, 0.01, 0.02) -177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.677, -13.640, 11.362) ( 7.677, -13.639, 11.362) ( 0.00, 0.00, 0.00) -177: electro ( -0.032, 0.235, -0.211) ( -0.032, 0.235, -0.211) ( 0.00, 0.00, 0.00) -177: 16 ( 31.729, -35.552, 15.159) ( 31.757, -35.525, 15.186) ( 0.09, 0.07, 0.17) -177: bond ( -1.351, 47.387, -25.784) ( -1.333, 47.405, -25.766) ( 1.36, 0.04, 0.07) -177: angle ( 33.555, -81.751, 34.045) ( 33.564, -81.742, 34.052) ( 0.03, 0.01, 0.02) -177: torsion ( 1.197, -0.589, 7.374) ( 1.197, -0.589, 7.374) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.709, -0.821, -0.520) ( -1.709, -0.821, -0.520) ( 0.01, 0.01, 0.00) -177: electro ( 0.038, 0.221, 0.046) ( 0.038, 0.221, 0.046) ( 0.00, 0.00, 0.00) -177: 17 ( 6.118, -32.326, -49.852) ( 6.145, -32.298, -49.826) ( 0.43, 0.09, 0.05) -177: bond (-11.675, -75.819, 2.896) (-11.658, -75.800, 2.913) ( 0.14, 0.02, 0.61) -177: angle ( 12.832, 40.812, -50.366) ( 12.841, 40.821, -50.358) ( 0.07, 0.02, 0.02) -177: torsion ( 1.947, 1.741, -2.677) ( 1.947, 1.741, -2.677) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.215, 1.061, 0.274) ( 3.216, 1.061, 0.274) ( 0.00, 0.00, 0.00) -177: electro ( -0.201, -0.121, 0.021) ( -0.201, -0.121, 0.021) ( 0.00, 0.00, 0.00) -177: 18 (-33.161, 52.536, 15.536) (-33.134, 52.563, 15.562) ( 0.08, 0.05, 0.17) -177: bond ( 0.939, 25.907, 0.494) ( 0.957, 25.925, 0.513) ( 1.75, 0.07, 0.92) -177: angle (-36.770, 12.993, 13.369) (-36.762, 13.000, 13.376) ( 0.02, 0.06, 0.06) -177: torsion ( 2.724, 0.710, 3.961) ( 2.724, 0.711, 3.961) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.234, 13.366, -2.363) ( -0.233, 13.367, -2.363) ( 0.01, 0.00, 0.00) -177: electro ( 0.180, -0.440, 0.075) ( 0.180, -0.440, 0.075) ( 0.00, 0.00, 0.00) -177: 19 ( 37.987, 7.123, 15.649) ( 38.014, 7.150, 15.676) ( 0.07, 0.38, 0.17) -177: bond ( -0.323, 9.038, 1.714) ( -0.305, 9.056, 1.733) ( 0.60, 0.21, 1.08) -177: angle ( 26.612, -1.957, 20.358) ( 26.620, -1.949, 20.366) ( 0.03, 0.41, 0.04) -177: torsion ( 1.649, -0.902, -3.804) ( 1.649, -0.902, -3.804) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 10.597, 0.994, -2.622) ( 10.597, 0.994, -2.622) ( 0.00, 0.02, 0.00) -177: electro ( -0.547, -0.050, 0.004) ( -0.547, -0.050, 0.004) ( 0.00, 0.00, 0.00) -177: 20 (-10.381, 15.215, -40.486) (-10.354, 15.243, -40.459) ( 0.26, 0.18, 0.07) -177: bond ( 10.285, -8.664, 4.027) ( 10.303, -8.645, 4.045) ( 0.18, 0.21, 0.45) -177: angle ( 0.393, 19.206, -30.998) ( 0.400, 19.214, -30.989) ( 0.30, 0.04, 0.03) -177: torsion ( -3.530, -0.913, 0.087) ( -3.530, -0.913, 0.087) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.801, 5.682, -13.790) (-17.800, 5.683, -13.790) ( 0.00, 0.01, 0.00) -177: electro ( 0.272, -0.096, 0.188) ( 0.272, -0.096, 0.188) ( 0.00, 0.00, 0.00) -177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) -177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) -177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) -219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:1: SyntaxWarning: invalid escape sequence '\P' -219: """Test OpenBabel executables from Python -219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:26: SyntaxWarning: invalid escape sequence '\F' -219: self.smiles = """C methane -219: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -219: self.stdin = io.open(p2cwrite, 'wb', bufsize) -219: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -219: self.stdout = io.open(c2pread, 'rb', bufsize) -219: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -219: self.stderr = io.open(errread, 'rb', bufsize) -219: . -219: ---------------------------------------------------------------------- -219: Ran 1 test in 2.855s -219: -219: OK -219: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1k_3fp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2h_gun.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2o_anh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v39_m7g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3q_2di.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3x_d76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v40_o16.sdf -178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) -178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) -178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) -178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) -178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) -178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) -178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) -178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) -178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) -178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) -178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) -178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) -178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) -178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) -178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) -178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) -178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) -178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) -178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) -178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) -178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) -178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) -178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) -178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) -178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) -178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) -178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) -178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) -178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) -178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) -178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) 185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) 185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) 185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) @@ -133772,13 +133250,7 @@ 185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) -201/229 Test #219: pytest_unique .................... Passed 3.42 sec -test 221 - Start 221: pytest_pdbformat - -221: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_pdbformat.cmake" -221: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -221: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yni_sug.sdf 185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) 185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) 185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) @@ -133913,152 +133385,70 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) 185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) -178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) -178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) -178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) -178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) -178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) -178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) -178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) -178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) -178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) -178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) -178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) -178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) -178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) -178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) -178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) -178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) -178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) -178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) -178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) -178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) -178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) -178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) -178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) -178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v41_azg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v45_3dg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v48_ha1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v4s_mrk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5y_4hc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5z_2hc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v79_fr7.sdf -177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynj_srn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yns_hpo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yol_s03.sdf +198/229 Test #205: test_ringtest_1 .................. Passed 0.58 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1you_pfd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yow_p0e.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yp9_uiz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yqy_915.sdf +173: ok 999 # number of heavy atoms match +173: ok 1000 # number of heavy atoms match +173: ok 1001 # number of heavy atoms match +173: ok 1002 # number of heavy atoms match +173: ok 1003 # number of heavy atoms match +173: ok 1004 # number of heavy atoms match +173: ok 1005 # number of heavy atoms match +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yrs_l47.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yry_msg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvf_ph7.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvj_4st.sdf +177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) -177: electro ( 0.125, -0.041, 0.005) ( 0.125, -0.041, 0.005) ( 0.00, 0.00, 0.00) -177: 22 (-16.148, 23.784, 55.343) (-16.122, 23.811, 55.371) ( 0.17, 0.11, 0.05) -177: bond ( 5.914, -13.650, -25.328) ( 5.932, -13.632, -25.309) ( 0.31, 0.13, 0.07) -177: angle (-16.459, 16.679, 60.398) (-16.451, 16.687, 60.406) ( 0.05, 0.05, 0.01) -177: torsion ( 0.827, -1.949, 1.055) ( 0.827, -1.949, 1.055) ( 0.02, 0.01, 0.01) +177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 24 (-45.579, -280.461, 79.113) (-45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) +177: bond (-61.045, -269.822, 65.096) (-61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) +177: angle ( -0.097, 0.372, 0.172) ( -0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) +177: torsion ( 0.128, 0.076, 0.077) ( 0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.533, 22.878, 19.525) ( -6.533, 22.879, 19.525) ( 0.01, 0.00, 0.00) -177: electro ( 0.103, -0.174, -0.307) ( 0.103, -0.174, -0.307) ( 0.00, 0.00, 0.00) -177: 23 ( 1.239, 24.267, -60.315) ( 1.266, 24.294, -60.288) ( 2.16, 0.11, 0.04) -177: bond (-32.251, -19.993, 7.102) (-32.234, -19.975, 7.120) ( 0.06, 0.09, 0.26) -177: angle ( 42.431, 23.788, -56.689) ( 42.440, 23.797, -56.680) ( 0.02, 0.04, 0.01) -177: torsion ( -0.297, 6.929, -1.857) ( -0.297, 6.929, -1.856) ( 0.00, 0.00, 0.02) +177: vdw ( 15.435, -11.087, 13.768) ( 15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 25 (-79.182, -45.579, -280.461) (-79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) +177: bond (-65.145, -61.045, -269.822) (-65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) +177: angle ( -0.189, -0.097, 0.372) ( -0.180, -0.092, 0.379) ( 0.16, 0.05, 0.27) +177: torsion ( -0.079, 0.128, 0.076) ( -0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.931, 13.671, -9.129) ( -8.931, 13.672, -9.129) ( 0.00, 0.00, 0.00) -177: electro ( 0.288, -0.129, 0.257) ( 0.288, -0.129, 0.257) ( 0.00, 0.00, 0.00) -177: 24 (-42.391, 41.088, 4.587) (-42.363, 41.115, 4.614) ( 0.07, 0.07, 0.57) -177: bond ( 38.562, -24.577, -11.848) ( 38.580, -24.559, -11.830) ( 0.05, 0.08, 0.15) -177: angle (-65.211, 51.416, 37.818) (-65.202, 51.425, 37.826) ( 0.01, 0.02, 0.02) -177: torsion ( -4.487, 2.988, 1.987) ( -4.486, 2.988, 1.988) ( 0.00, 0.00, 0.02) +177: vdw (-13.769, 15.435, -11.087) (-13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 26 (-175.256, -201.805, 127.701) (-175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) +177: bond (-167.895, -204.493, 105.488) (-167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) +177: angle ( -0.434, 0.081, 0.023) ( -0.425, 0.086, 0.030) ( 0.38, 0.04, 0.02) +177: torsion ( -0.062, -0.086, -0.075) ( -0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.129, 11.373, -23.582) (-11.129, 11.373, -23.581) ( 0.01, 0.00, 0.00) -177: electro ( -0.126, -0.112, 0.211) ( -0.126, -0.112, 0.211) ( 0.00, 0.00, 0.00) -177: 25 (-28.101, -61.144, -25.772) (-28.073, -61.115, -25.745) ( 0.10, 0.05, 0.10) -177: bond (-98.484, -40.750, 51.097) (-98.467, -40.731, 51.115) ( 0.02, 0.05, 0.04) -177: angle ( 73.204, -34.175, -58.194) ( 73.213, -34.166, -58.186) ( 0.01, 0.03, 0.01) -177: torsion ( 2.203, -2.710, -10.758) ( 2.203, -2.710, -10.758) ( 0.01, 0.01, 0.00) +177: vdw ( -6.865, 2.694, 22.265) ( -6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 27 (201.756, 127.701, 175.179) (201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) +177: bond (204.461, 105.488, 167.839) (204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) +177: angle ( -0.092, 0.023, 0.417) ( -0.086, 0.030, 0.425) ( 0.05, 0.02, 0.36) +177: torsion ( 0.081, -0.075, 0.059) ( 0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.869, 16.592, -7.909) ( -4.869, 16.592, -7.909) ( 0.01, 0.00, 0.00) -177: electro ( -0.154, -0.101, -0.008) ( -0.154, -0.101, -0.008) ( 0.00, 0.00, 0.00) -177: 26 ( 35.161, -13.615, -7.818) ( 35.190, -13.587, -7.791) ( 0.08, 0.21, 0.34) -177: bond (103.369, 5.170, -50.791) (103.386, 5.189, -50.773) ( 0.02, 0.35, 0.04) -177: angle (-63.196, -26.589, 42.786) (-63.185, -26.580, 42.794) ( 0.02, 0.03, 0.02) -177: torsion ( -1.603, -0.711, 1.139) ( -1.603, -0.710, 1.140) ( 0.01, 0.03, 0.08) +177: vdw ( -2.694, 22.265, 6.864) ( -2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 28 (-252.054, -153.609, -0.039) (-252.014, -153.597, 0.000) ( 0.02, 0.01, 0.15) +177: bond (-231.402, -164.452, -0.027) (-231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) +177: angle ( -0.078, -0.251, -0.010) ( -0.070, -0.248, 0.000) ( 0.06, 0.09, 0.01) +177: torsion ( 0.027, -0.095, -0.001) ( 0.028, -0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.485, 8.521, -0.920) ( -3.485, 8.521, -0.920) ( 0.01, 0.00, 0.00) -177: electro ( 0.076, -0.007, -0.032) ( 0.076, -0.007, -0.032) ( 0.00, 0.00, 0.00) -177: 27 (-14.837, 26.774, 43.062) (-14.810, 26.801, 43.089) ( 0.18, 0.10, 0.06) -177: bond ( 4.117, -17.524, -19.432) ( 4.135, -17.505, -19.413) ( 0.44, 0.11, 0.10) -177: angle (-13.628, 41.763, 43.917) (-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02) -177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) +177: vdw (-20.602, 11.189, -0.001) (-20.601, 11.189, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 29 ( 79.113, -45.579, -280.461) ( 79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) +177: bond ( 65.096, -61.045, -269.822) ( 65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) +177: angle ( 0.172, -0.097, 0.372) ( 0.180, -0.092, 0.379) ( 0.15, 0.05, 0.27) +177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) -221: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) -178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) -178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) -178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) -178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) -178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) -178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) -178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) -178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) -178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) -178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) -178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) -178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) -178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 20 # gradients -178: ok 21 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) +177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) 185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) 185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -134108,285 +133498,16 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) 185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) -208: ok 95 # SMARTS matched the SMILES molecule -208: ok 96 # SMARTS matched the SMILES molecule -208: ok 97 # SMARTS matched the SMILES molecule -208: ok 98 # SMARTS matched the SMILES molecule -208: ok 99 # SMARTS matched the SMILES molecule -208: ok 100 # SMARTS matched the SMILES molecule -208: ok 101 # SMARTS matched the SMILES molecule -208: ok 102 # SMARTS matched the SMILES molecule -208: ok 103 # SMARTS matched the SMILES molecule -208: ok 104 # SMARTS matched the SMILES molecule -208: ok 105 # SMARTS matched the SMILES molecule -208: ok 106 # SMARTS matched the SMILES molecule -208: ok 107 # SMARTS matched the SMILES molecule -208: ok 108 # SMARTS matched the SMILES molecule -208: ok 109 # SMARTS matched the SMILES molecule -208: ok 110 # SMARTS matched the SMILES molecule -208: ok 111 # SMARTS matched the SMILES molecule -208: ok 112 # SMARTS matched the SMILES molecule -208: ok 113 # SMARTS matched the SMILES molecule -208: ok 114 # SMARTS matched the SMILES molecule -208: ok 115 # SMARTS matched the SMILES molecule -208: ok 116 # SMARTS matched the SMILES molecule -208: ok 117 # SMARTS matched the SMILES molecule -208: ok 118 # SMARTS matched the SMILES molecule -208: ok 119 # SMARTS matched the SMILES molecule -208: ok 120 # SMARTS matched the SMILES molecule -208: ok 121 # SMARTS matched the SMILES molecule -208: ok 122 # SMARTS matched the SMILES molecule -208: ok 123 # SMARTS matched the SMILES molecule -208: ok 124 # SMARTS matched the SMILES molecule -208: ok 125 # SMARTS matched the SMILES molecule -208: ok 126 # SMARTS matched the SMILES molecule -208: ok 127 # SMARTS matched the SMILES molecule -208: ok 128 # SMARTS matched the SMILES molecule -208: ok 129 # SMARTS matched the SMILES molecule -208: ok 130 # SMARTS matched the SMILES molecule -208: ok 131 # SMARTS matched the SMILES molecule -208: ok 132 # SMARTS matched the SMILES molecule -208: ok 133 # SMARTS matched the SMILES molecule -208: ok 134 # SMARTS matched the SMILES molecule -208: ok 135 # SMARTS matched the SMILES molecule -208: ok 136 # SMARTS matched the SMILES molecule -208: ok 137 # SMARTS matched the SMILES molecule -208: ok 138 # SMARTS matched the SMILES molecule -208: ok 139 # SMARTS matched the SMILES molecule -208: ok 140 # SMARTS matched the SMILES molecule -208: ok 141 # SMARTS matched the SMILES molecule -208: ok 142 # SMARTS matched the SMILES molecule -208: ok 143 # SMARTS matched the SMILES molecule -208: ok 144 # SMARTS matched the SMILES molecule -208: ok 145 # SMARTS matched the SMILES molecule -208: ok 146 # SMARTS matched the SMILES molecule -208: ok 147 # SMARTS matched the SMILES molecule -208: ok 148 # SMARTS matched the SMILES molecule -208: ok 149 # SMARTS matched the SMILES molecule -208: ok 150 # SMARTS matched the SMILES molecule -208: ok 151 # SMARTS matched the SMILES molecule -208: ok 152 # SMARTS matched the SMILES molecule -208: ok 153 # SMARTS matched the SMILES molecule -208: ok 154 # SMARTS matched the SMILES molecule -208: ok 155 # SMARTS matched the SMILES molecule -208: ok 156 # SMARTS matched the SMILES molecule -208: ok 157 # SMARTS matched the SMILES molecule -208: ok 158 # SMARTS matched the SMILES molecule -208: ok 159 # SMARTS matched the SMILES molecule -208: ok 160 # SMARTS matched the SMILES molecule -208: ok 161 # SMARTS matched the SMILES molecule -208: ok 162 # SMARTS matched the SMILES molecule -208: ok 163 # SMARTS matched the SMILES molecule -208: ok 164 # SMARTS matched the SMILES molecule -208: ok 165 # SMARTS matched the SMILES molecule -208: ok 166 # SMARTS matched the SMILES molecule -208: ok 167 # SMARTS matched the SMILES molecule -208: ok 168 # SMARTS matched the SMILES molecule -208: ok 169 # SMARTS matched the SMILES molecule -208: ok 170 # SMARTS matched the SMILES molecule -208: ok 171 # SMARTS matched the SMILES molecule -208: ok 172 # SMARTS matched the SMILES molecule -208: ok 173 # SMARTS matched the SMILES molecule -208: ok 174 # SMARTS matched the SMILES molecule -208: ok 175 # SMARTS matched the SMILES molecule -208: ok 176 # SMARTS matched the SMILES molecule -208: ok 177 # SMARTS matched the SMILES molecule -208: ok 178 # SMARTS matched the SMILES molecule -208: ok 179 # SMARTS matched the SMILES molecule -208: ok 180 # SMARTS matched the SMILES molecule -208: ok 181 # SMARTS matched the SMILES molecule -208: ok 182 # SMARTS matched the SMILES molecule -208: ok 183 # SMARTS matched the SMILES molecule -208: ok 184 # SMARTS matched the SMILES molecule -208: ok 185 # SMARTS matched the SMILES molecule -208: ok 186 # SMARTS matched the SMILES molecule -208: ok 187 # SMARTS matched the SMILES molecule -208: ok 188 # SMARTS matched the SMILES molecule -208: ok 189 # SMARTS matched the SMILES molecule -208: ok 190 # SMARTS matched the SMILES molecule -208: ok 191 # SMARTS matched the SMILES molecule -208: ok 192 # SMARTS matched the SMILES molecule -208: ok 193 # SMARTS matched the SMILES molecule -208: ok 194 # SMARTS matched the SMILES molecule -208: ok 195 # SMARTS matched the SMILES molecule -208: ok 196 # SMARTS matched the SMILES molecule -208: ok 197 # SMARTS matched the SMILES molecule -208: ok 198 # SMARTS matched the SMILES molecule -208: ok 199 # SMARTS matched the SMILES molecule -208: ok 200 # SMARTS matched the SMILES molecule -208: ok 201 # SMARTS matched the SMILES molecule -208: ok 202 # SMARTS matched the SMILES molecule -208: ok 203 # SMARTS matched the SMILES molecule -208: ok 204 # SMARTS matched the SMILES molecule -208: ok 205 # SMARTS matched the SMILES molecule -208: ok 206 # SMARTS matched the SMILES molecule -208: ok 207 # SMARTS matched the SMILES molecule -208: ok 208 # SMARTS matched the SMILES molecule -208: ok 209 # SMARTS matched the SMILES molecule -208: ok 210 # SMARTS matched the SMILES molecule -208: ok 211 # SMARTS matched the SMILES molecule -208: ok 212 # SMARTS matched the SMILES molecule -208: ok 213 # SMARTS matched the SMILES molecule -208: ok 214 # SMARTS matched the SMILES molecule -208: ok 215 # SMARTS matched the SMILES molecule -208: ok 216 # SMARTS matched the SMILES molecule -208: ok 217 # SMARTS matched the SMILES molecule -208: ok 218 # SMARTS matched the SMILES molecule -208: ok 219 # SMARTS matched the SMILES molecule -208: ok 220 # SMARTS matched the SMILES molecule -208: ok 221 # SMARTS matched the SMILES molecule -208: ok 222 # SMARTS matched the SMILES molecule -208: ok 223 # SMARTS matched the SMILES molecule -208: ok 224 # SMARTS matched the SMILES molecule -208: ok 225 # SMARTS matched the SMILES molecule -208: ok 226 # SMARTS matched the SMILES molecule -208: ok 227 # SMARTS matched the SMILES molecule -208: ok 228 # SMARTS matched the SMILES molecule -208: ok 229 # SMARTS matched the SMILES molecule -208: ok 230 # SMARTS matched the SMILES molecule -208: ok 231 # SMARTS matched the SMILES molecule -208: ok 232 # SMARTS matched the SMILES molecule -208: ok 233 # SMARTS matched the SMILES molecule -208: ok 234 # SMARTS matched the SMILES molecule -208: ok 235 # SMARTS matched the SMILES molecule -208: ok 236 # SMARTS matched the SMILES molecule -208: ok 237 # SMARTS matched the SMILES molecule -208: ok 238 # SMARTS matched the SMILES molecule -208: ok 239 # SMARTS matched the SMILES molecule -208: ok 240 # SMARTS matched the SMILES molecule -208: ok 241 # SMARTS matched the SMILES molecule -208: ok 242 # SMARTS matched the SMILES molecule -208: ok 243 # SMARTS matched the SMILES molecule -208: ok 244 # SMARTS matched the SMILES molecule -208: ok 245 # SMARTS matched the SMILES molecule -208: ok 246 # SMARTS matched the SMILES molecule -208: ok 247 # SMARTS matched the SMILES molecule -208: ok 248 # SMARTS matched the SMILES molecule -208: ok 249 # SMARTS matched the SMILES molecule -208: ok 250 # SMARTS matched the SMILES molecule -208: ok 251 # SMARTS matched the SMILES molecule -208: ok 252 # SMARTS matched the SMILES molecule -208: ok 253 # SMARTS matched the SMILES molecule -208: ok 254 # SMARTS matched the SMILES molecule -208: ok 255 # SMARTS matched the SMILES molecule -208: ok 256 # SMARTS matched the SMILES molecule -208: ok 257 # SMARTS matched the SMILES molecule -208: ok 258 # SMARTS matched the SMILES molecule -208: ok 259 # SMARTS matched the SMILES molecule -208: ok 260 # SMARTS matched the SMILES molecule -208: ok 261 # SMARTS matched the SMILES molecule -208: ok 262 # SMARTS matched the SMILES molecule -208: ok 263 # SMARTS matched the SMILES molecule -208: ok 264 # SMARTS matched the SMILES molecule -208: ok 265 # SMARTS matched the SMILES molecule -208: ok 266 # SMARTS matched the SMILES molecule -208: ok 267 # SMARTS matched the SMILES molecule -208: ok 268 # SMARTS matched the SMILES molecule -208: ok 269 # SMARTS matched the SMILES molecule -208: ok 270 # SMARTS matched the SMILES molecule -208: ok 271 # SMARTS matched the SMILES molecule -208: ok 272 # SMARTS matched the SMILES molecule -208: ok 273 # SMARTS matched the SMILES molecule -208: ok 274 # SMARTS matched the SMILES molecule -208: ok 275 # SMARTS matched the SMILES molecule -208: ok 276 # SMARTS matched the SMILES molecule -208: ok 277 # SMARTS matched the SMILES molecule -208: ok 278 # SMARTS matched the SMILES molecule -208: ok 279 # SMARTS matched the SMILES molecule -208: ok 280 # SMARTS matched the SMILES molecule -208: ok 281 # SMARTS matched the SMILES molecule -208: ok 282 # SMARTS matched the SMILES molecule -208: ok 283 # SMARTS matched the SMILES molecule -208: ok 284 # SMARTS matched the SMILES molecule -208: ok 285 # SMARTS matched the SMILES molecule -208: ok 286 # SMARTS matched the SMILES molecule -208: ok 287 # SMARTS matched the SMILES molecule -208: ok 288 # SMARTS matched the SMILES molecule -208: ok 289 # SMARTS matched the SMILES molecule -208: ok 290 # SMARTS matched the SMILES molecule -208: ok 291 # SMARTS matched the SMILES molecule -208: ok 292 # SMARTS matched the SMILES molecule -208: ok 293 # SMARTS matched the SMILES molecule -208: ok 294 # SMARTS matched the SMILES molecule -208: ok 295 # SMARTS matched the SMILES molecule -208: ok 296 # SMARTS matched the SMILES molecule -208: ok 297 # SMARTS matched the SMILES molecule -208: ok 298 # SMARTS matched the SMILES molecule -208: ok 299 # SMARTS matched the SMILES molecule -208: ok 300 # SMARTS matched the SMILES molecule -208: ok 301 # SMARTS matched the SMILES molecule -208: ok 302 # SMARTS matched the SMILES molecule -208: ok 303 # SMARTS matched the SMILES molecule -208: ok 304 # SMARTS matched the SMILES molecule -208: ok 305 # SMARTS matched the SMILES molecule -208: ok 306 # SMARTS matched the SMILES molecule -208: ok 307 # SMARTS matched the SMILES molecule -208: ok 308 # SMARTS matched the SMILES molecule -208: ok 309 # SMARTS matched the SMILES molecule -208: ok 310 # SMARTS matched the SMILES molecule -208: ok 311 # SMARTS matched the SMILES molecule -208: ok 312 # SMARTS matched the SMILES molecule -208: ok 313 # SMARTS matched the SMILES molecule -208: ok 314 # SMARTS matched the SMILES molecule -208: ok 315 # SMARTS matched the SMILES molecule -208: ok 316 # SMARTS matched the SMILES molecule -208: ok 317 # SMARTS matched the SMILES molecule -208: ok 318 # SMARTS matched the SMILES molecule -208: ok 319 # SMARTS matched the SMILES molecule -208: ok 320 # SMARTS matched the SMILES molecule -208: ok 321 # SMARTS matched the SMILES molecule -208: ok 322 # SMARTS matched the SMILES molecule -208: ok 323 # SMARTS matched the SMILES molecule -208: ok 324 # SMARTS matched the SMILES molecule -208: ok 325 # SMARTS matched the SMILES molecule -208: ok 326 # SMARTS matched the SMILES molecule -208: ok 327 # SMARTS matched the SMILES molecule -208: ok 328 # SMARTS matched the SMILES molecule -208: ok 329 # SMARTS matched the SMILES molecule -208: ok 330 # SMARTS matched the SMILES molecule -208: ok 331 # SMARTS matched the SMILES molecule -208: ok 332 # SMARTS matched the SMILES molecule -208: ok 333 # SMARTS matched the SMILES molecule -208: ok 334 # SMARTS matched the SMILES molecule -208: ok 335 # SMARTS matched the SMILES molecule -208: ok 336 # SMARTS matched the SMILES molecule -208: ok 337 # SMARTS matched the SMILES molecule -208: ok 338 # SMARTS matched the SMILES molecule -208: ok 339 # SMARTS matched the SMILES molecule -208: ok 340 # SMARTS matched the SMILES molecule -208: ok 341 # SMARTS matched the SMILES molecule -208: ok 342 # SMARTS matched the SMILES molecule -208: ok 343 # SMARTS matched the SMILES molecule -208: ok 344 # SMARTS matched the SMILES molecule -208: ok 345 # SMARTS matched the SMILES molecule -208: ok 346 # SMARTS matched the SMILES molecule -208: ok 347 # SMARTS matched the SMILES molecule -208: ok 348 # SMARTS matched the SMILES molecule -208: ok 349 # SMARTS matched the SMILES molecule -208: ok 350 # SMARTS matched the SMILES molecule -208: ok 351 # SMARTS matched the SMILES molecule -208: ok 352 # SMARTS matched the SMILES molecule -208: ok 353 # SMARTS matched the SMILES molecule -208: ok 354 # SMARTS matched the SMILES molecule -208: ok 355 # SMARTS matched the SMILES molecule -208: ok 356 # SMARTS matched the SMILES molecule -208: ok 357 # SMARTS matched the SMILES molecule -208: ok 358 # SMARTS matched the SMILES molecule -208: ok 359 # SMARTS matched the SMILES molecule -208: ok 360 # SMARTS matched the SMILES molecule -208: ok 361 # SMARTS matched the SMILES molecule -208: ok 362 # SMARTS matched the SMILES molecule -208: ok 363 # SMARTS matched the SMILES molecule -208: ok 364 # SMARTS matched the SMILES molecule -208: ok 365 # SMARTS matched the SMILES molecule -208: ok 366 # SMARTS matched the SMILES molecule -208: ok 367 # SMARTS matched the SMILES molecule -208: ok 368 # SMARTS matched the SMILES molecule -208: ok 369 # SMARTS matched the SMILES molecule -208: ok 370 # SMARTS matched the SMILES molecule -208: ok 371 # SMARTS matched the SMILES molecule -208: ok 372 # SMARTS matched the SMILES molecule -208: ok 373 # SMARTS matched the SMILES molecule +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvm_tmg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvx_ipc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvz_jpc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw2_pgj.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw7_a41.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw8_a75.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw9_a84.sdf +199/229 Test #173: test_cansmi_1 .................... Passed 0.86 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ywn_lif.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxq_swi.sdf 185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) 185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) 185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) @@ -134432,424 +133553,54 @@ 185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) 185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -208: ok 374 # SMARTS matched the SMILES molecule -208: ok 375 # SMARTS matched the SMILES molecule -208: ok 376 # SMARTS matched the SMILES molecule -208: ok 377 # SMARTS matched the SMILES molecule -208: ok 378 # SMARTS matched the SMILES molecule -208: ok 379 # SMARTS matched the SMILES molecule -208: ok 380 # SMARTS matched the SMILES molecule -208: ok 381 # SMARTS matched the SMILES molecule -208: ok 382 # SMARTS matched the SMILES molecule -208: ok 383 # SMARTS matched the SMILES molecule -208: ok 384 # SMARTS matched the SMILES molecule -208: ok 385 # SMARTS matched the SMILES molecule -208: ok 386 # SMARTS matched the SMILES molecule -208: ok 387 # SMARTS matched the SMILES molecule -208: ok 388 # SMARTS matched the SMILES molecule -208: ok 389 # SMARTS matched the SMILES molecule -208: ok 390 # SMARTS matched the SMILES molecule -208: ok 391 # SMARTS matched the SMILES molecule -208: ok 392 # SMARTS matched the SMILES molecule -208: ok 393 # SMARTS matched the SMILES molecule -208: ok 394 # SMARTS matched the SMILES molecule -208: ok 395 # SMARTS matched the SMILES molecule -208: ok 396 # SMARTS matched the SMILES molecule -208: ok 397 # SMARTS matched the SMILES molecule -208: ok 398 # SMARTS matched the SMILES molecule -208: ok 399 # SMARTS matched the SMILES molecule -208: ok 400 # SMARTS matched the SMILES molecule -208: ok 401 # SMARTS matched the SMILES molecule -208: ok 402 # SMARTS matched the SMILES molecule -208: ok 403 # SMARTS matched the SMILES molecule -208: ok 404 # SMARTS matched the SMILES molecule -208: ok 405 # SMARTS matched the SMILES molecule -208: ok 406 # SMARTS matched the SMILES molecule -208: ok 407 # SMARTS matched the SMILES molecule -208: ok 408 # SMARTS matched the SMILES molecule -208: ok 409 # SMARTS matched the SMILES molecule -208: ok 410 # SMARTS matched the SMILES molecule -208: ok 411 # SMARTS matched the SMILES molecule -208: ok 412 # SMARTS matched the SMILES molecule -208: ok 413 # SMARTS matched the SMILES molecule -208: ok 414 # SMARTS matched the SMILES molecule -208: ok 415 # SMARTS matched the SMILES molecule -208: ok 416 # SMARTS matched the SMILES molecule -208: ok 417 # SMARTS matched the SMILES molecule -208: ok 418 # SMARTS matched the SMILES molecule -208: ok 419 # SMARTS matched the SMILES molecule -208: ok 420 # SMARTS matched the SMILES molecule -208: ok 421 # SMARTS matched the SMILES molecule -208: ok 422 # SMARTS matched the SMILES molecule -208: ok 423 # SMARTS matched the SMILES molecule -208: ok 424 # SMARTS matched the SMILES molecule -208: ok 425 # SMARTS matched the SMILES molecule -208: ok 426 # SMARTS matched the SMILES molecule -208: ok 427 # SMARTS matched the SMILES molecule -208: ok 428 # SMARTS matched the SMILES molecule -208: ok 429 # SMARTS matched the SMILES molecule -208: ok 430 # SMARTS matched the SMILES molecule -208: ok 431 # SMARTS matched the SMILES molecule -208: ok 432 # SMARTS matched the SMILES molecule -208: ok 433 # SMARTS matched the SMILES molecule -208: ok 434 # SMARTS matched the SMILES molecule -208: ok 435 # SMARTS matched the SMILES molecule -208: ok 436 # SMARTS matched the SMILES molecule -208: ok 437 # SMARTS matched the SMILES molecule -208: ok 438 # SMARTS matched the SMILES molecule -208: ok 439 # SMARTS matched the SMILES molecule -208: ok 440 # SMARTS matched the SMILES molecule -208: ok 441 # SMARTS matched the SMILES molecule -208: ok 442 # SMARTS matched the SMILES molecule -208: ok 443 # SMARTS matched the SMILES molecule -208: ok 444 # SMARTS matched the SMILES molecule -208: ok 445 # SMARTS matched the SMILES molecule -208: ok 446 # SMARTS matched the SMILES molecule -208: ok 447 # SMARTS matched the SMILES molecule -208: ok 448 # SMARTS matched the SMILES molecule -208: ok 449 # SMARTS matched the SMILES molecule -208: ok 450 # SMARTS matched the SMILES molecule -208: ok 451 # SMARTS matched the SMILES molecule -208: ok 452 # SMARTS matched the SMILES molecule -208: ok 453 # SMARTS matched the SMILES molecule -208: ok 454 # SMARTS matched the SMILES molecule -208: ok 455 # SMARTS matched the SMILES molecule -208: ok 456 # SMARTS matched the SMILES molecule -208: ok 457 # SMARTS matched the SMILES molecule -208: ok 458 # SMARTS matched the SMILES molecule -208: ok 459 # SMARTS matched the SMILES molecule -208: ok 460 # SMARTS matched the SMILES molecule -208: ok 461 # SMARTS matched the SMILES molecule -208: ok 462 # SMARTS matched the SMILES molecule -208: ok 463 # SMARTS matched the SMILES molecule -208: ok 464 # SMARTS matched the SMILES molecule -208: ok 465 # SMARTS matched the SMILES molecule -208: ok 466 # SMARTS matched the SMILES molecule -208: ok 467 # SMARTS matched the SMILES molecule -208: ok 468 # SMARTS matched the SMILES molecule -208: ok 469 # SMARTS matched the SMILES molecule -208: ok 470 # SMARTS matched the SMILES molecule -208: ok 471 # SMARTS matched the SMILES molecule -208: ok 472 # SMARTS matched the SMILES molecule -208: ok 473 # SMARTS matched the SMILES molecule -208: ok 474 # SMARTS matched the SMILES molecule -208: ok 475 # SMARTS matched the SMILES molecule -208: ok 476 # SMARTS matched the SMILES molecule -208: ok 477 # SMARTS matched the SMILES molecule -208: ok 478 # SMARTS matched the SMILES molecule -208: ok 479 # SMARTS matched the SMILES molecule -208: ok 480 # SMARTS matched the SMILES molecule -208: ok 481 # SMARTS matched the SMILES molecule -208: ok 482 # SMARTS matched the SMILES molecule -208: ok 483 # SMARTS matched the SMILES molecule -208: ok 484 # SMARTS matched the SMILES molecule -208: ok 485 # SMARTS matched the SMILES molecule -208: ok 486 # SMARTS matched the SMILES molecule -208: ok 487 # SMARTS matched the SMILES molecule -208: ok 488 # SMARTS matched the SMILES molecule -208: ok 489 # SMARTS matched the SMILES molecule -208: ok 490 # SMARTS matched the SMILES molecule -208: ok 491 # SMARTS matched the SMILES molecule -208: ok 492 # SMARTS matched the SMILES molecule -208: ok 493 # SMARTS matched the SMILES molecule -208: ok 494 # SMARTS matched the SMILES molecule -208: ok 495 # SMARTS matched the SMILES molecule -208: ok 496 # SMARTS matched the SMILES molecule -208: ok 497 # SMARTS matched the SMILES molecule -208: ok 498 # SMARTS matched the SMILES molecule -208: ok 499 # SMARTS matched the SMILES molecule -208: ok 500 # SMARTS matched the SMILES molecule -208: ok 501 # SMARTS matched the SMILES molecule -208: ok 502 # SMARTS matched the SMILES molecule -208: ok 503 # SMARTS matched the SMILES molecule -208: ok 504 # SMARTS matched the SMILES molecule -208: ok 505 # SMARTS matched the SMILES molecule -208: ok 506 # SMARTS matched the SMILES molecule -208: ok 507 # SMARTS matched the SMILES molecule -208: ok 508 # SMARTS matched the SMILES molecule -208: ok 509 # SMARTS matched the SMILES molecule -208: ok 510 # SMARTS matched the SMILES molecule -208: ok 511 # SMARTS matched the SMILES molecule -208: ok 512 # SMARTS matched the SMILES molecule -208: ok 513 # SMARTS matched the SMILES molecule -208: ok 514 # SMARTS matched the SMILES molecule -208: ok 515 # SMARTS matched the SMILES molecule -208: ok 516 # SMARTS matched the SMILES molecule -208: ok 517 # SMARTS matched the SMILES molecule -208: ok 518 # SMARTS matched the SMILES molecule -208: ok 519 # SMARTS matched the SMILES molecule -208: ok 520 # SMARTS matched the SMILES molecule -208: ok 521 # SMARTS matched the SMILES molecule -208: ok 522 # SMARTS matched the SMILES molecule -208: ok 523 # SMARTS matched the SMILES molecule -208: ok 524 # SMARTS matched the SMILES molecule -208: ok 525 # SMARTS matched the SMILES molecule -208: ok 526 # SMARTS matched the SMILES molecule -208: ok 527 # SMARTS matched the SMILES molecule -208: ok 528 # SMARTS matched the SMILES molecule -208: ok 529 # SMARTS matched the SMILES molecule -208: ok 530 # SMARTS matched the SMILES molecule -208: ok 531 # SMARTS matched the SMILES molecule -208: ok 532 # SMARTS matched the SMILES molecule -208: ok 533 # SMARTS matched the SMILES molecule -208: ok 534 # SMARTS matched the SMILES molecule -208: ok 535 # SMARTS matched the SMILES molecule -208: ok 536 # SMARTS matched the SMILES molecule -208: ok 537 # SMARTS matched the SMILES molecule -208: ok 538 # SMARTS matched the SMILES molecule -208: ok 539 # SMARTS matched the SMILES molecule -208: ok 540 # SMARTS matched the SMILES molecule -208: ok 541 # SMARTS matched the SMILES molecule -208: ok 542 # SMARTS matched the SMILES molecule -208: ok 543 # SMARTS matched the SMILES molecule -208: ok 544 # SMARTS matched the SMILES molecule -208: ok 545 # SMARTS matched the SMILES molecule -208: ok 546 # SMARTS matched the SMILES molecule -208: ok 547 # SMARTS matched the SMILES molecule -208: ok 548 # SMARTS matched the SMILES molecule -208: ok 549 # SMARTS matched the SMILES molecule -208: ok 550 # SMARTS matched the SMILES molecule -208: ok 551 # SMARTS matched the SMILES molecule -208: ok 552 # SMARTS matched the SMILES molecule -208: ok 553 # SMARTS matched the SMILES molecule -208: ok 554 # SMARTS matched the SMILES molecule -208: ok 555 # SMARTS matched the SMILES molecule -208: ok 556 # SMARTS matched the SMILES molecule -208: ok 557 # SMARTS matched the SMILES molecule -208: ok 558 # SMARTS matched the SMILES molecule -208: ok 559 # SMARTS matched the SMILES molecule -208: ok 560 # SMARTS matched the SMILES molecule -208: ok 561 # SMARTS matched the SMILES molecule -208: ok 562 # SMARTS matched the SMILES molecule -208: ok 563 # SMARTS matched the SMILES molecule -208: ok 564 # SMARTS matched the SMILES molecule -208: ok 565 # SMARTS matched the SMILES molecule -208: ok 566 # SMARTS matched the SMILES molecule -208: ok 567 # SMARTS matched the SMILES molecule -208: ok 568 # SMARTS matched the SMILES molecule -208: ok 569 # SMARTS matched the SMILES molecule -208: ok 570 # SMARTS matched the SMILES molecule -208: ok 571 # SMARTS matched the SMILES molecule -208: ok 572 # SMARTS matched the SMILES molecule -208: ok 573 # SMARTS matched the SMILES molecule -208: ok 574 # SMARTS matched the SMILES molecule -208: ok 575 # SMARTS matched the SMILES molecule -208: ok 576 # SMARTS matched the SMILES molecule -208: ok 577 # SMARTS matched the SMILES molecule -208: ok 578 # SMARTS matched the SMILES molecule -208: ok 579 # SMARTS matched the SMILES molecule -208: ok 580 # SMARTS matched the SMILES molecule -208: ok 581 # SMARTS matched the SMILES molecule -208: ok 582 # SMARTS matched the SMILES molecule -208: ok 583 # SMARTS matched the SMILES molecule -208: ok 584 # SMARTS matched the SMILES molecule -208: ok 585 # SMARTS matched the SMILES molecule -208: ok 586 # SMARTS matched the SMILES molecule -208: ok 587 # SMARTS matched the SMILES molecule -208: ok 588 # SMARTS matched the SMILES molecule -208: ok 589 # SMARTS matched the SMILES molecule -208: ok 590 # SMARTS matched the SMILES molecule -208: ok 591 # SMARTS matched the SMILES molecule -208: ok 592 # SMARTS matched the SMILES molecule -208: ok 593 # SMARTS matched the SMILES molecule -208: ok 594 # SMARTS matched the SMILES molecule -208: ok 595 # SMARTS matched the SMILES molecule -208: ok 596 # SMARTS matched the SMILES molecule -208: ok 597 # SMARTS matched the SMILES molecule -208: ok 598 # SMARTS matched the SMILES molecule -208: ok 599 # SMARTS matched the SMILES molecule -208: ok 600 # SMARTS matched the SMILES molecule -208: ok 601 # SMARTS matched the SMILES molecule -208: ok 602 # SMARTS matched the SMILES molecule -208: ok 603 # SMARTS matched the SMILES molecule -208: ok 604 # SMARTS matched the SMILES molecule -208: ok 605 # SMARTS matched the SMILES molecule -208: ok 606 # SMARTS matched the SMILES molecule -208: ok 607 # SMARTS matched the SMILES molecule -208: ok 608 # SMARTS matched the SMILES molecule -208: ok 609 # SMARTS matched the SMILES molecule -208: ok 610 # SMARTS matched the SMILES molecule -208: ok 611 # SMARTS matched the SMILES molecule -208: ok 612 # SMARTS matched the SMILES molecule -208: ok 613 # SMARTS matched the SMILES molecule -208: ok 614 # SMARTS matched the SMILES molecule -208: ok 615 # SMARTS matched the SMILES molecule -208: ok 616 # SMARTS matched the SMILES molecule -208: ok 617 # SMARTS matched the SMILES molecule -208: ok 618 # SMARTS matched the SMILES molecule -208: ok 619 # SMARTS matched the SMILES molecule -208: ok 620 # SMARTS matched the SMILES molecule -208: ok 621 # SMARTS matched the SMILES molecule -208: ok 622 # SMARTS matched the SMILES molecule -208: ok 623 # SMARTS matched the SMILES molecule -208: ok 624 # SMARTS matched the SMILES molecule -208: ok 625 # SMARTS matched the SMILES molecule -208: ok 626 # SMARTS matched the SMILES molecule -208: ok 627 # SMARTS matched the SMILES molecule -208: ok 628 # SMARTS matched the SMILES molecule -208: ok 629 # SMARTS matched the SMILES molecule -208: ok 630 # SMARTS matched the SMILES molecule -208: ok 631 # SMARTS matched the SMILES molecule -208: ok 632 # SMARTS matched the SMILES molecule -208: ok 633 # SMARTS matched the SMILES molecule -208: ok 634 # SMARTS matched the SMILES molecule -208: ok 635 # SMARTS matched the SMILES molecule -208: ok 636 # SMARTS matched the SMILES molecule -208: ok 637 # SMARTS matched the SMILES molecule -208: ok 638 # SMARTS matched the SMILES molecule -208: ok 639 # SMARTS matched the SMILES molecule -208: ok 640 # SMARTS matched the SMILES molecule -208: ok 641 # SMARTS matched the SMILES molecule -208: ok 642 # SMARTS matched the SMILES molecule -208: ok 643 # SMARTS matched the SMILES molecule -208: ok 644 # SMARTS matched the SMILES molecule -208: ok 645 # SMARTS matched the SMILES molecule -208: ok 646 # SMARTS matched the SMILES molecule -208: ok 647 # SMARTS matched the SMILES molecule -208: ok 648 # SMARTS matched the SMILES molecule -208: ok 649 # SMARTS matched the SMILES molecule -208: ok 650 # SMARTS matched the SMILES molecule -208: ok 651 # SMARTS matched the SMILES molecule -208: ok 652 # SMARTS matched the SMILES molecule -208: ok 653 # SMARTS matched the SMILES molecule -208: ok 654 # SMARTS matched the SMILES molecule -208: ok 655 # SMARTS matched the SMILES molecule -208: ok 656 # SMARTS matched the SMILES molecule -208: ok 657 # SMARTS matched the SMILES molecule -208: ok 658 # SMARTS matched the SMILES molecule -208: ok 659 # SMARTS matched the SMILES molecule -208: ok 660 # SMARTS matched the SMILES molecule -208: ok 661 # SMARTS matched the SMILES molecule -208: ok 662 # SMARTS matched the SMILES molecule -208: ok 663 # SMARTS matched the SMILES molecule -208: ok 664 # SMARTS matched the SMILES molecule -208: ok 665 # SMARTS matched the SMILES molecule -208: ok 666 # SMARTS matched the SMILES molecule -208: ok 667 # SMARTS matched the SMILES molecule -208: ok 668 # SMARTS matched the SMILES molecule -208: ok 669 # SMARTS matched the SMILES molecule -208: ok 670 # SMARTS matched the SMILES molecule -208: ok 671 # SMARTS matched the SMILES molecule -208: ok 672 # SMARTS matched the SMILES molecule -208: ok 673 # SMARTS matched the SMILES molecule -208: ok 674 # SMARTS matched the SMILES molecule -208: ok 675 # SMARTS matched the SMILES molecule -208: ok 676 # SMARTS matched the SMILES molecule -208: ok 677 # SMARTS matched the SMILES molecule -208: ok 678 # SMARTS matched the SMILES molecule -208: ok 679 # SMARTS matched the SMILES molecule -208: ok 680 # SMARTS matched the SMILES molecule -208: ok 681 # SMARTS matched the SMILES molecule -208: ok 682 # SMARTS matched the SMILES molecule -208: ok 683 # SMARTS matched the SMILES molecule -208: ok 684 # SMARTS matched the SMILES molecule -208: ok 685 # SMARTS matched the SMILES molecule -208: ok 686 # SMARTS matched the SMILES molecule -208: ok 687 # SMARTS matched the SMILES molecule -208: ok 688 # SMARTS matched the SMILES molecule -208: ok 689 # SMARTS matched the SMILES molecule -208: ok 690 # SMARTS matched the SMILES molecule -208: ok 691 # SMARTS matched the SMILES molecule -208: ok 692 # SMARTS matched the SMILES molecule -208: ok 693 # SMARTS matched the SMILES molecule -208: ok 694 # SMARTS matched the SMILES molecule -208: ok 695 # SMARTS matched the SMILES molecule -208: ok 696 # SMARTS matched the SMILES molecule -208: ok 697 # SMARTS matched the SMILES molecule -208: ok 698 # SMARTS matched the SMILES molecule -208: ok 699 # SMARTS matched the SMILES molecule -208: ok 700 # SMARTS matched the SMILES molecule -208: ok 701 # SMARTS matched the SMILES molecule -208: ok 702 # SMARTS matched the SMILES molecule -208: ok 703 # SMARTS matched the SMILES molecule -208: ok 704 # SMARTS matched the SMILES molecule -208: ok 705 # SMARTS matched the SMILES molecule -208: ok 706 # SMARTS matched the SMILES molecule -208: ok 707 # SMARTS matched the SMILES molecule -208: ok 708 # SMARTS matched the SMILES molecule -208: ok 709 # SMARTS matched the SMILES molecule -208: ok 710 # SMARTS matched the SMILES molecule -208: ok 711 # SMARTS matched the SMILES molecule -208: ok 712 # SMARTS matched the SMILES molecule -208: ok 713 # SMARTS matched the SMILES molecule -208: ok 714 # SMARTS matched the SMILES molecule -208: ok 715 # SMARTS matched the SMILES molecule -208: ok 716 # SMARTS matched the SMILES molecule -208: ok 717 # SMARTS matched the SMILES molecule -208: ok 718 # SMARTS matched the SMILES molecule -208: ok 719 # SMARTS matched the SMILES molecule -208: ok 720 # SMARTS matched the SMILES molecule -208: ok 721 # SMARTS matched the SMILES molecule -208: ok 722 # SMARTS matched the SMILES molecule -208: ok 723 # SMARTS matched the SMILES molecule -208: ok 724 # SMARTS matched the SMILES molecule -208: ok 725 # SMARTS matched the SMILES molecule -208: ok 726 # SMARTS matched the SMILES molecule -208: ok 727 # SMARTS matched the SMILES molecule -208: ok 728 # SMARTS matched the SMILES molecule -208: ok 729 # SMARTS matched the SMILES molecule -208: ok 730 # SMARTS matched the SMILES molecule -208: ok 731 # SMARTS matched the SMILES molecule -208: ok 732 # SMARTS matched the SMILES molecule -208: ok 733 # SMARTS matched the SMILES molecule -208: ok 734 # SMARTS matched the SMILES molecule -208: ok 735 # SMARTS matched the SMILES molecule -208: ok 736 # SMARTS matched the SMILES molecule -208: ok 737 # SMARTS matched the SMILES molecule -208: ok 738 # SMARTS matched the SMILES molecule -208: ok 739 # SMARTS matched the SMILES molecule -208: ok 740 # SMARTS matched the SMILES molecule -208: ok 741 # SMARTS matched the SMILES molecule -208: ok 742 # SMARTS matched the SMILES molecule -208: ok 743 # SMARTS matched the SMILES molecule -208: ok 744 # SMARTS matched the SMILES molecule -208: ok 745 # SMARTS matched the SMILES molecule -208: ok 746 # SMARTS matched the SMILES molecule -177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) -177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) -177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) -177: angle ( -1.698, 5.503, -0.586) ( -1.696, 5.505, -0.581) ( 0.07, 0.03, 0.28) -177: torsion ( 3.366, -7.648, -0.412) ( 3.366, -7.648, -0.412) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxx_li7.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yy4_4na.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yye_196.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyt_saz.sdf +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) +177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) +177: angle ( 0.062, 0.245, -0.010) ( 0.070, 0.248, 0.000) ( 0.05, 0.08, 0.01) +177: torsion ( -0.029, 0.087, -0.001) ( -0.028, 0.091, 0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.291, -7.560, -4.551) ( -9.291, -7.560, -4.551) ( 0.00, 0.00, 0.00) -177: electro ( 1.340, 1.861, 0.252) ( 1.340, 1.861, 0.252) ( 0.00, 0.00, 0.00) -177: 29 ( 1.135, 9.164, 22.858) ( 1.139, 9.169, 22.870) ( 0.29, 0.05, 0.05) -177: bond ( -5.112, 12.768, 26.865) ( -5.112, 12.770, 26.876) ( 0.01, 0.02, 0.04) -177: angle ( -1.676, -6.965, 2.989) ( -1.674, -6.963, 2.990) ( 0.14, 0.03, 0.02) -177: torsion ( 5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00) +177: vdw ( 20.601, -11.189, -0.001) ( 20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 31 (153.584, -0.039, -252.054) (153.597, -0.000, -252.014) ( 0.01, 0.15, 0.02) +177: bond (164.441, -0.027, -231.402) (164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) +177: angle ( 0.245, -0.010, -0.078) ( 0.248, 0.000, -0.070) ( 0.08, 0.01, 0.06) +177: torsion ( 0.087, -0.001, 0.027) ( 0.091, -0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00) -177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00) -177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09) -177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12) -177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01) -177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00) +177: vdw (-11.189, -0.001, -20.602) (-11.189, -0.000, -20.601) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 32 (-45.579, 280.385, 79.113) (-45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) +177: bond (-61.045, 269.764, 65.096) (-61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) +177: angle ( -0.097, -0.386, 0.172) ( -0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) +177: torsion ( 0.128, -0.078, 0.077) ( 0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00) -177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00) -177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07) -177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04) -177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01) -177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00) +177: vdw ( 15.435, 11.087, 13.768) ( 15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 33 (-79.182, -45.579, 280.385) (-79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) +177: bond (-65.145, -61.045, 269.764) (-65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) +177: angle ( -0.189, -0.097, -0.386) ( -0.180, -0.092, -0.379) ( 0.16, 0.05, 0.28) +177: torsion ( -0.079, 0.128, -0.078) ( -0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00) -177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00) -177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19) -177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12) -177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04) -177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00) +177: vdw (-13.769, 15.435, 11.087) (-13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 34 (251.973, -153.609, -0.039) (252.014, -153.597, -0.000) ( 0.02, 0.01, 0.15) +177: bond (231.339, -164.452, -0.027) (231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) +177: angle ( 0.062, -0.251, -0.010) ( 0.070, -0.248, 0.000) ( 0.05, 0.09, 0.01) +177: torsion ( -0.029, -0.095, -0.001) ( -0.028, -0.091, -0.000) ( 0.00, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00) -177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00) -177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38) -177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06) -177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01) -177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00) +177: vdw ( 20.601, 11.189, -0.001) ( 20.601, 11.189, -0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 35 (-201.805, 127.701, -175.256) (-201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) +177: bond (-204.493, 105.488, -167.895) (-204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) +177: angle ( 0.081, 0.023, -0.434) ( 0.086, 0.030, -0.425) ( 0.04, 0.02, 0.38) +177: torsion ( -0.086, -0.075, -0.062) ( -0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00) -177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) -177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) -177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) +177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) 185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) @@ -134894,206 +133645,18 @@ 185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) 185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v7a_frc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v9q_czm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1va6_p2s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vaf_arr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vam_pna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vcj_iba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_mos.sdf -208: ok 747 # SMARTS matched the SMILES molecule -208: ok 748 # SMARTS matched the SMILES molecule -208: ok 749 # SMARTS matched the SMILES molecule -208: ok 750 # SMARTS matched the SMILES molecule -208: ok 751 # SMARTS matched the SMILES molecule -208: ok 752 # SMARTS matched the SMILES molecule -208: ok 753 # SMARTS matched the SMILES molecule -208: ok 754 # SMARTS matched the SMILES molecule -208: ok 755 # SMARTS matched the SMILES molecule -208: ok 756 # SMARTS matched the SMILES molecule -208: ok 757 # SMARTS matched the SMILES molecule -208: ok 758 # SMARTS matched the SMILES molecule -208: ok 759 # SMARTS matched the SMILES molecule -208: ok 760 # SMARTS matched the SMILES molecule -208: ok 761 # SMARTS matched the SMILES molecule -208: ok 762 # SMARTS matched the SMILES molecule -208: ok 763 # SMARTS matched the SMILES molecule -208: ok 764 # SMARTS matched the SMILES molecule -208: ok 765 # SMARTS matched the SMILES molecule -208: ok 766 # SMARTS matched the SMILES molecule -208: ok 767 # SMARTS matched the SMILES molecule -208: ok 768 # SMARTS matched the SMILES molecule -208: ok 769 # SMARTS matched the SMILES molecule -208: ok 770 # SMARTS matched the SMILES molecule -208: ok 771 # SMARTS matched the SMILES molecule -208: ok 772 # SMARTS matched the SMILES molecule -208: ok 773 # SMARTS matched the SMILES molecule -208: ok 774 # SMARTS matched the SMILES molecule -208: ok 775 # SMARTS matched the SMILES molecule -208: ok 776 # SMARTS matched the SMILES molecule -208: ok 777 # SMARTS matched the SMILES molecule -208: ok 778 # SMARTS matched the SMILES molecule -208: ok 779 # SMARTS matched the SMILES molecule -208: ok 780 # SMARTS matched the SMILES molecule -208: ok 781 # SMARTS matched the SMILES molecule -208: ok 782 # SMARTS matched the SMILES molecule -208: ok 783 # SMARTS matched the SMILES molecule -208: ok 784 # SMARTS matched the SMILES molecule -208: ok 785 # SMARTS matched the SMILES molecule -208: ok 786 # SMARTS matched the SMILES molecule -208: ok 787 # SMARTS matched the SMILES molecule -208: ok 788 # SMARTS matched the SMILES molecule -208: ok 789 # SMARTS matched the SMILES molecule -208: ok 790 # SMARTS matched the SMILES molecule -208: ok 791 # SMARTS matched the SMILES molecule -208: ok 792 # SMARTS matched the SMILES molecule -208: ok 793 # SMARTS matched the SMILES molecule -208: ok 794 # SMARTS matched the SMILES molecule -208: ok 795 # SMARTS matched the SMILES molecule -208: ok 796 # SMARTS matched the SMILES molecule -208: ok 797 # SMARTS matched the SMILES molecule -208: ok 798 # SMARTS matched the SMILES molecule -208: ok 799 # SMARTS matched the SMILES molecule -208: ok 800 # SMARTS matched the SMILES molecule -208: ok 801 # SMARTS matched the SMILES molecule -208: ok 802 # SMARTS matched the SMILES molecule -208: ok 803 # SMARTS matched the SMILES molecule -208: ok 804 # SMARTS matched the SMILES molecule -208: ok 805 # SMARTS matched the SMILES molecule -208: ok 806 # SMARTS matched the SMILES molecule -208: ok 807 # SMARTS matched the SMILES molecule -208: ok 808 # SMARTS matched the SMILES molecule -208: ok 809 # SMARTS matched the SMILES molecule -208: ok 810 # SMARTS matched the SMILES molecule -208: ok 811 # SMARTS matched the SMILES molecule -208: ok 812 # SMARTS matched the SMILES molecule -208: ok 813 # SMARTS matched the SMILES molecule -208: ok 814 # SMARTS matched the SMILES molecule -208: ok 815 # SMARTS matched the SMILES molecule -208: ok 816 # SMARTS matched the SMILES molecule -208: ok 817 # SMARTS matched the SMILES molecule -208: ok 818 # SMARTS matched the SMILES molecule -208: ok 819 # SMARTS matched the SMILES molecule -208: ok 820 # SMARTS matched the SMILES molecule -208: ok 821 # SMARTS matched the SMILES molecule -208: ok 822 # SMARTS matched the SMILES molecule -208: ok 823 # SMARTS matched the SMILES molecule -208: ok 824 # SMARTS matched the SMILES molecule -208: ok 825 # SMARTS matched the SMILES molecule -208: ok 826 # SMARTS matched the SMILES molecule -208: ok 827 # SMARTS matched the SMILES molecule -208: ok 828 # SMARTS matched the SMILES molecule -208: ok 829 # SMARTS matched the SMILES molecule -208: ok 830 # SMARTS matched the SMILES molecule -208: ok 831 # SMARTS matched the SMILES molecule -208: ok 832 # SMARTS matched the SMILES molecule -208: ok 833 # SMARTS matched the SMILES molecule -208: ok 834 # SMARTS matched the SMILES molecule -208: ok 835 # SMARTS matched the SMILES molecule -208: ok 836 # SMARTS matched the SMILES molecule -208: ok 837 # SMARTS matched the SMILES molecule -208: ok 838 # SMARTS matched the SMILES molecule -208: ok 839 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_ysh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1veb_i05.sdf -208: ok 840 # SMARTS matched the SMILES molecule -208: ok 841 # SMARTS matched the SMILES molecule -208: ok 842 # SMARTS matched the SMILES molecule -208: ok 843 # SMARTS matched the SMILES molecule -208: ok 844 # SMARTS matched the SMILES molecule -208: ok 845 # SMARTS matched the SMILES molecule -208: ok 846 # SMARTS matched the SMILES molecule -208: ok 847 # SMARTS matched the SMILES molecule -208: ok 848 # SMARTS matched the SMILES molecule -208: ok 849 # SMARTS matched the SMILES molecule -208: ok 850 # SMARTS matched the SMILES molecule -208: ok 851 # SMARTS matched the SMILES molecule -208: ok 852 # SMARTS matched the SMILES molecule -208: ok 853 # SMARTS matched the SMILES molecule -208: ok 854 # SMARTS matched the SMILES molecule -208: ok 855 # SMARTS matched the SMILES molecule -208: ok 856 # SMARTS matched the SMILES molecule -208: ok 857 # SMARTS matched the SMILES molecule -208: ok 858 # SMARTS matched the SMILES molecule -208: ok 859 # SMARTS matched the SMILES molecule -208: ok 860 # SMARTS matched the SMILES molecule -208: ok 861 # SMARTS matched the SMILES molecule -208: ok 862 # SMARTS matched the SMILES molecule -208: ok 863 # SMARTS matched the SMILES molecule -208: ok 864 # SMARTS matched the SMILES molecule -208: ok 865 # SMARTS matched the SMILES molecule -208: ok 866 # SMARTS matched the SMILES molecule -208: ok 867 # SMARTS matched the SMILES molecule -208: ok 868 # SMARTS matched the SMILES molecule -208: ok 869 # SMARTS matched the SMILES molecule -208: ok 870 # SMARTS matched the SMILES molecule -208: ok 871 # SMARTS matched the SMILES molecule -208: ok 872 # SMARTS matched the SMILES molecule -208: ok 873 # SMARTS matched the SMILES molecule -208: ok 874 # SMARTS matched the SMILES molecule -208: ok 875 # SMARTS matched the SMILES molecule -208: ok 876 # SMARTS matched the SMILES molecule -208: ok 877 # SMARTS matched the SMILES molecule -208: ok 878 # SMARTS matched the SMILES molecule -208: ok 879 # SMARTS matched the SMILES molecule -208: ok 880 # SMARTS matched the SMILES molecule -208: ok 881 # SMARTS matched the SMILES molecule -208: ok 882 # SMARTS matched the SMILES molecule -208: ok 883 # SMARTS matched the SMILES molecule -208: ok 884 # SMARTS matched the SMILES molecule -208: ok 885 # SMARTS matched the SMILES molecule -208: ok 886 # SMARTS matched the SMILES molecule -208: ok 887 # SMARTS matched the SMILES molecule -208: ok 888 # SMARTS matched the SMILES molecule -208: ok 889 # SMARTS matched the SMILES molecule -208: ok 890 # SMARTS matched the SMILES molecule -208: ok 891 # SMARTS matched the SMILES molecule -208: ok 892 # SMARTS matched the SMILES molecule -208: ok 893 # SMARTS matched the SMILES molecule -208: ok 894 # SMARTS matched the SMILES molecule -208: ok 895 # SMARTS matched the SMILES molecule -208: ok 896 # SMARTS matched the SMILES molecule -208: ok 897 # SMARTS matched the SMILES molecule -208: ok 898 # SMARTS matched the SMILES molecule -208: ok 899 # SMARTS matched the SMILES molecule -208: ok 900 # SMARTS matched the SMILES molecule -208: ok 901 # SMARTS matched the SMILES molecule -208: ok 902 # SMARTS matched the SMILES molecule -208: ok 903 # SMARTS matched the SMILES molecule -208: ok 904 # SMARTS matched the SMILES molecule -208: ok 905 # SMARTS matched the SMILES molecule -208: ok 906 # SMARTS matched the SMILES molecule -208: ok 907 # SMARTS matched the SMILES molecule -208: ok 908 # SMARTS matched the SMILES molecule -208: ok 909 # SMARTS matched the SMILES molecule -208: ok 910 # SMARTS matched the SMILES molecule -208: ok 911 # SMARTS matched the SMILES molecule -208: ok 912 # SMARTS matched the SMILES molecule -208: ok 913 # SMARTS matched the SMILES molecule -208: ok 914 # SMARTS matched the SMILES molecule -208: ok 915 # SMARTS matched the SMILES molecule -208: ok 916 # SMARTS matched the SMILES molecule -208: ok 917 # SMARTS matched the SMILES molecule -208: ok 918 # SMARTS matched the SMILES molecule -208: ok 919 # SMARTS matched the SMILES molecule -208: ok 920 # SMARTS matched the SMILES molecule -208: ok 921 # SMARTS matched the SMILES molecule -208: ok 922 # SMARTS matched the SMILES molecule -208: ok 923 # SMARTS matched the SMILES molecule -208: ok 924 # SMARTS matched the SMILES molecule -208: ok 925 # SMARTS matched the SMILES molecule -208: ok 926 # SMARTS matched the SMILES molecule -208: ok 927 # SMARTS matched the SMILES molecule -208: ok 928 # SMARTS matched the SMILES molecule -208: ok 929 # SMARTS matched the SMILES molecule -208: ok 930 # SMARTS matched the SMILES molecule -208: ok 931 # SMARTS matched the SMILES molecule -208: ok 932 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vgc_v36.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj3_tab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj9_5in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vja_7in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vjy_460.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyu_raz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yz3_ska.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yzx_gsf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z11_8mo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2l_1al.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2o_i4p.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2p_i3s.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z3n_3na.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4j_u2p.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4o_gl1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4q_d4m.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4u_ph9.sdf 185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) 185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) 185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) @@ -135139,6 +133702,56 @@ 185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) 185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) 185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4x_slt.sdf +177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) +177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) +177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.694, 22.265, 6.864) ( 2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 37 (-153.609, -0.039, 251.973) (-153.597, -0.000, 252.014) ( 0.01, 0.15, 0.02) +177: bond (-164.452, -0.027, 231.339) (-164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) +177: angle ( -0.251, -0.010, 0.062) ( -0.248, 0.000, 0.070) ( 0.09, 0.01, 0.05) +177: torsion ( -0.095, -0.001, -0.029) ( -0.091, -0.000, -0.028) ( 0.03, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.189, -0.001, 20.601) ( 11.189, -0.000, 20.601) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 38 (-201.805, -127.758, -175.256) (-201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) +177: bond (-204.493, -105.528, -167.895) (-204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) +177: angle ( 0.081, -0.037, -0.434) ( 0.086, -0.030, -0.425) ( 0.04, 0.03, 0.38) +177: torsion ( -0.086, 0.072, -0.062) ( -0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.694, -22.266, -6.865) ( 2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 39 (-201.805, -127.758, 175.179) (-201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) +177: bond (-204.493, -105.528, 167.839) (-204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) +177: angle ( 0.081, -0.037, 0.417) ( 0.086, -0.030, 0.425) ( 0.04, 0.03, 0.36) +177: torsion ( -0.086, 0.072, 0.059) ( -0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.694, -22.266, 6.864) ( 2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 40 ( 79.113, -45.579, 280.385) ( 79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) +177: bond ( 65.096, -61.045, 269.764) ( 65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) +177: angle ( 0.172, -0.097, -0.386) ( 0.180, -0.092, -0.379) ( 0.15, 0.05, 0.28) +177: torsion ( 0.077, 0.128, -0.078) ( 0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.768, 15.435, 11.087) ( 13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 41 (-175.256, -201.805, -127.758) (-175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) +177: bond (-167.895, -204.493, -105.528) (-167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) +177: angle ( -0.434, 0.081, -0.037) ( -0.425, 0.086, -0.030) ( 0.38, 0.04, 0.03) +177: torsion ( -0.062, -0.086, 0.072) ( -0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.865, 2.694, -22.266) ( -6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 42 (-280.461, 79.113, 45.542) (-280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) +177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) +177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) +177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z5m_li8.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z62_iaa.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6j_py3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6l_dre.sdf 185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) 185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) 185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) @@ -135183,13 +133796,62 @@ 185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) 185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) 185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vkg_cri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vm1_taz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vzq_shy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w04_hcg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w06_w05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0c_taq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0y_771.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6p_194.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z71_l17.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7j_t4a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7y_aa5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z89_62p.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8n_1iq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8q_deb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z9g_rrt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zab_urd.sdf +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 43 (175.179, -201.805, -127.758) (175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) +177: bond (167.839, -204.493, -105.528) (167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) +177: angle ( 0.417, 0.081, -0.037) ( 0.425, 0.086, -0.030) ( 0.36, 0.04, 0.03) +177: torsion ( 0.059, -0.086, 0.072) ( 0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.864, 2.694, -22.266) ( 6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 44 ( 45.542, 280.385, -79.182) ( 45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) +177: bond ( 61.024, 269.764, -65.145) ( 61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) +177: angle ( 0.087, -0.386, -0.189) ( 0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) +177: torsion ( -0.134, -0.078, -0.079) ( -0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.435, 11.087, -13.769) (-15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 45 (-45.579, 280.385, -79.182) (-45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) +177: bond (-61.045, 269.764, -65.145) (-61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) +177: angle ( -0.097, -0.386, -0.189) ( -0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) +177: torsion ( 0.128, -0.078, -0.079) ( 0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.435, 11.087, -13.769) ( 15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 46 ( 45.542, -280.461, -79.182) ( 45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) +177: bond ( 61.024, -269.822, -65.145) ( 61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) +177: angle ( 0.087, 0.372, -0.189) ( 0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) +177: torsion ( -0.134, 0.076, -0.079) ( -0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.435, -11.087, -13.769) (-15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 47 (-127.758, -175.256, 201.756) (-127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) +177: bond (-105.528, -167.895, 204.461) (-105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) +177: angle ( -0.037, -0.434, -0.092) ( -0.030, -0.425, -0.086) ( 0.03, 0.38, 0.05) +177: torsion ( 0.072, -0.062, 0.081) ( 0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.266, -6.865, -2.694) (-22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 48 (-153.609, -0.039, -252.054) (-153.597, 0.000, -252.014) ( 0.01, 0.15, 0.02) +177: bond (-164.452, -0.027, -231.402) (-164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) +177: angle ( -0.251, -0.010, -0.078) ( -0.248, 0.000, -0.070) ( 0.09, 0.01, 0.06) +177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zaf_789.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd2_nc3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd3_nc4.sdf 185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) @@ -135235,12 +133897,8 @@ 185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0z_si1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w11_sk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w13_sm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t1p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t2p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t4p.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd4_nc6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd5_nc7.sdf 185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) 185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) 185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) @@ -135286,6 +133944,99 @@ 185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) 185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) 185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdp_tio.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdt_pef.sdf +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) +178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) +178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) +178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) +178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) +178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) +178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) +178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) +178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) +178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, 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0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.768, -15.435, 11.087) ( 13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 50 (-175.256, 201.756, -127.758) (-175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) +177: bond (-167.895, 204.461, -105.528) (-167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) +177: angle ( -0.434, -0.092, -0.037) ( -0.425, -0.086, -0.030) ( 0.38, 0.05, 0.03) +177: torsion ( -0.062, 0.081, 0.072) ( -0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.865, -2.694, -22.266) ( -6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 51 (-45.579, -280.461, -79.182) (-45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) +177: bond (-61.045, -269.822, -65.145) (-61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) +177: angle ( -0.097, 0.372, -0.189) ( -0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) +177: torsion ( 0.128, 0.076, -0.079) ( 0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.435, -11.087, -13.769) ( 15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 52 (127.701, -175.256, 201.756) (127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) +177: bond (105.488, -167.895, 204.461) (105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) +177: angle ( 0.023, -0.434, -0.092) ( 0.030, -0.425, -0.086) ( 0.02, 0.38, 0.05) +177: torsion ( -0.075, -0.062, 0.081) ( -0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 22.265, -6.865, -2.694) ( 22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 53 (280.385, 79.113, 45.542) (280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) +177: bond (269.764, 65.096, 61.024) (269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) +177: angle ( -0.386, 0.172, 0.087) ( -0.379, 0.180, 0.092) ( 0.28, 0.15, 0.05) +177: torsion ( -0.078, 0.077, -0.134) ( -0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.087, 13.768, -15.435) ( 11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 54 ( -0.039, 251.973, 153.584) ( 0.000, 252.014, 153.597) ( 0.15, 0.02, 0.01) +177: bond ( -0.027, 231.339, 164.441) ( 0.000, 231.370, 164.446) ( 0.07, 0.01, 0.00) +177: angle ( -0.010, 0.062, 0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08) +177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, 20.601, -11.189) ( -0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) +177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -135330,14 +134081,144 @@ 185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) 185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) 185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1p_gio.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1t_chq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1v_alj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1y_typ.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w22_nhb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts1.sdf +177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) +177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) +177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) +177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05) +177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) +177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) +177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03) +177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) +177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) +177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05) +177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) +177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) +177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05) +177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01) +177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00) +177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08) +177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: ok 18 # gradients +177: ok 19 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29) +177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06) +177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02) +177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00) +177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00) +177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04) +177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02) +177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01) +177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00) +177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00) +177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23) +177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01) +177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10) +177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00) +177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00) +177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19) +177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01) +177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00) +177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01) +177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00) +177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01) +177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01) +177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00) +177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00) +177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00) +177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42) +177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02) +177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12) +177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00) +177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00) +177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22) +177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05) +177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00) +177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00) +177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00) +177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04) +177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01) +177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00) +177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00) +177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00) +177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06) +177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03) +177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23) +177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00) +177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00) +177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11) +177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11) +177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00) +177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00) +177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00) +177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09) +177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05) +177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01) +177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00) +177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00) +177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60) +177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64) +177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47) +177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00) +177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00) +177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87) +177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03) +177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57) +177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) +177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) 185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) @@ -135383,69 +134264,50 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) 185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) -208: ok 933 # SMARTS matched the SMILES molecule -208: ok 934 # SMARTS matched the SMILES molecule -208: ok 935 # SMARTS matched the SMILES molecule -208: ok 936 # SMARTS matched the SMILES molecule -208: ok 937 # SMARTS matched the SMILES molecule -208: ok 938 # SMARTS matched the SMILES molecule -208: ok 939 # SMARTS matched the SMILES molecule -208: ok 940 # SMARTS matched the SMILES molecule -208: ok 941 # SMARTS matched the SMILES molecule -208: ok 942 # SMARTS matched the SMILES molecule -208: ok 943 # SMARTS matched the SMILES molecule -208: ok 944 # SMARTS matched the SMILES molecule -208: ok 945 # SMARTS matched the SMILES molecule -208: ok 946 # SMARTS matched the SMILES molecule -208: ok 947 # SMARTS matched the SMILES molecule -208: ok 948 # SMARTS matched the SMILES molecule -208: ok 949 # SMARTS matched the SMILES molecule -208: ok 950 # SMARTS matched the SMILES molecule -208: ok 951 # SMARTS matched the SMILES molecule -208: ok 952 # SMARTS matched the SMILES molecule -208: ok 953 # SMARTS matched the SMILES molecule -208: ok 954 # SMARTS matched the SMILES molecule -208: ok 955 # SMARTS matched the SMILES molecule -208: ok 956 # SMARTS matched the SMILES molecule -208: ok 957 # SMARTS matched the SMILES molecule -208: ok 958 # SMARTS matched the SMILES molecule -208: ok 959 # SMARTS matched the SMILES molecule -208: ok 960 # SMARTS matched the SMILES molecule -208: ok 961 # SMARTS matched the SMILES molecule -208: ok 962 # SMARTS matched the SMILES molecule -208: ok 963 # SMARTS matched the SMILES molecule -208: ok 964 # SMARTS matched the SMILES molecule -208: ok 965 # SMARTS matched the SMILES molecule -208: ok 966 # SMARTS matched the SMILES molecule -208: ok 967 # SMARTS matched the SMILES molecule -208: ok 968 # SMARTS matched the SMILES molecule -208: ok 969 # SMARTS matched the SMILES molecule -208: ok 970 # SMARTS matched the SMILES molecule -208: ok 971 # SMARTS matched the SMILES molecule -208: ok 972 # SMARTS matched the SMILES molecule -208: ok 973 # SMARTS matched the SMILES molecule -208: ok 974 # SMARTS matched the SMILES molecule -208: ok 975 # SMARTS matched the SMILES molecule -208: ok 976 # SMARTS matched the SMILES molecule -208: ok 977 # SMARTS matched the SMILES molecule -208: ok 978 # SMARTS matched the SMILES molecule -208: ok 979 # SMARTS matched the SMILES molecule -208: ok 980 # SMARTS matched the SMILES molecule -208: ok 981 # SMARTS matched the SMILES molecule -208: ok 982 # SMARTS matched the SMILES molecule -208: ok 983 # SMARTS matched the SMILES molecule -208: ok 984 # SMARTS matched the SMILES molecule -208: ok 985 # SMARTS matched the SMILES molecule -208: ok 986 # SMARTS matched the SMILES molecule -208: ok 987 # SMARTS matched the SMILES molecule -208: ok 988 # SMARTS matched the SMILES molecule -208: ok 989 # SMARTS matched the SMILES molecule -208: ok 990 # SMARTS matched the SMILES molecule -208: ok 991 # SMARTS matched the SMILES molecule -208: ok 992 # SMARTS matched the SMILES molecule -208: ok 993 # SMARTS matched the SMILES molecule -208: ok 994 # SMARTS matched the SMILES molecule -208: 1..994 +177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) +177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) +177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) +177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00) +177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00) +177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03) +177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01) +177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00) +177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00) +177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00) +177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15) +177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00) +177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00) +177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00) +177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19) +177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21) +177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00) +177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00) +177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12) +177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14) +177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00) +177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00) +177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14) +177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15) +177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00) +177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00) +177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07) +177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04) 185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) 185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -135491,13 +134353,55 @@ 185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) 185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -202/229 Test #208: test_smilesmatch_1 ............... Passed 5.58 sec -test 222 - Start 222: pytest_RInChI - -222: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_RInChI.cmake" -222: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -222: Test timeout computed to be: 1500 +177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00) +177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00) +177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08) +177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10) +177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00) +177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00) +177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07) +177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09) +177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00) +177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00) +177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04) +177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04) +177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00) +177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00) +177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16) +177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16) +177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00) +177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00) +177: ok 20 # gradients +177: ok 21 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11) +177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21) +177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08) +177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00) +177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) +177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) +177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) 185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) @@ -135523,69 +134427,402 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 36 # gradients 185: 1..36 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2d_4ip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2k_380.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2o_p1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3j_oxz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3v_mdz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3y_pvc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4l_gl8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4o_ua3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4p_um3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4q_umf.sdf -203/229 Test #185: test_ffuff_1 ..................... Passed 8.36 sec -test 223 - Start 223: pybindtest_bindings - -223: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_bindings.cmake" -223: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -223: Test timeout computed to be: 1500 -178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) -178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) -178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) -178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) +217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:1: SyntaxWarning: invalid escape sequence '\P' +217: """Test OpenBabel executables from Python +217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:30: SyntaxWarning: invalid escape sequence '\C' +217: smiles = """C12(C(N(C(=O)C)c3c2cccc3)=O)Nc2c(ccc(c2N1)OCCCC)OCCCC +217: . +217: ---------------------------------------------------------------------- +217: Ran 1 test in 0.309s +217: +217: OK +217: +200/229 Test #217: pytest_fastsearch ................ Passed 0.55 sec +201/229 Test #185: test_ffuff_1 ..................... Passed 0.90 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zed_pnp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeh_crs.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeo_c01.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zfk_nr2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg3_2hi.sdf +178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) +178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) -178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) -178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) -178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) -178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) +178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) +178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) -178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) -178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) -178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) -178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) +178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) +178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) -178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) -178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) -178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) -178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) +178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) +178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) +178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) +178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) +178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) -178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) -178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) -178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) -178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) +178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) +178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) -178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) -178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) -178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) -178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) -178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) -178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) -178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) -178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) -178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) -178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) +178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) +178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) +178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) +178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) +177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) +177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-17.943, 1.510, -15.520) (-17.943, 1.511, -15.520) ( 0.00, 0.00, 0.00) +177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00) +177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07) +177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09) +177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02) +177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -9.262, 7.953, -11.544) ( -9.262, 7.953, -11.543) ( 0.00, 0.01, 0.00) +177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00) +177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06) +177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11) +177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02) +177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00) +177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00) +177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07) +177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13) +177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01) +177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00) +177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00) +177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21) +177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02) +177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03) +177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00) +177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00) +177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33) +177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63) +177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15) +177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00) +177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00) +177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05) +177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06) +177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) +177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg7_p20.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg8_l98.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg9_l06.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zga_hmk.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgb_a1e.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgc_a2e.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgi_382.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgj_p1s.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgv_501.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh0_nal.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh6_4af.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zha_r5p.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zht_hcr.sdf +177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) +177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) +177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) +177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06) +177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04) +177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00) +177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00) +177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09) +177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18) +177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03) +177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00) +177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00) +177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75) +177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13) +177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04) +177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00) +177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00) +177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11) +177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08) +177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01) +177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00) +177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00) +177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09) +177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07) +177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08) +177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00) +177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00) +177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39) +177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05) +177: angle ( 75.670, -103.322, 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(-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02) +177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyx_lcf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz2_b11.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz3_3yp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a0c_ck9.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a2r_gsn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a31_pg3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3c_pnx.sdf +61: 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5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00) +177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00) +177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09) +177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12) +177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01) +177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00) +177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00) +177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07) +177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04) +177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01) +177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00) +177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00) +177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19) +177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12) +177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04) +177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00) +177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00) +177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38) +177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06) +177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01) +177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00) +177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) +177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) +177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3y_cpj.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4r_bnh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4z_bym.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5b_8hg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5c_8da.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5u_qyt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7p_3il.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7q_cfb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a85_hoc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8h_4nh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8u_dr5.sdf +178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) +178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) +178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) +178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) +178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) +178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) +178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) +178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) +178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) +178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) +178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) -178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) -178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) -178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) -222: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01) 177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -135631,14 +134868,11 @@ 177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) 177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6h_tit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6k_lan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6r_gnt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6y_equ.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w78_pd8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7g_miu.sdf -223: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7x_413.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9w_ga9.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9y_26a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa2_as4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa3_ap0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aaq_aup.sdf 177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) 177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) @@ -135664,65 +134898,41 @@ 177: electro ( -0.001, -0.054, 0.073) ( -0.001, -0.054, 0.073) ( 0.00, 0.00, 0.00) 177: 44 (-10.784, 4.905, -2.290) (-10.780, 4.909, -2.279) ( 0.03, 0.09, 0.48) 177: bond ( -1.245, -1.494, -3.293) ( -1.244, -1.492, -3.283) ( 0.12, 0.15, 0.32) -177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01) -177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00) -177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00) -177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08) -177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06) -177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11) -177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00) -177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00) -177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06) -177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05) -177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01) -177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) -177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w82_l10.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w83_l11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8l_1p3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8m_e1p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w96_s1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_cgt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_gol.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wax_lo1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb5_syr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb6_vxx.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1woa_g2h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wok_cnq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wop_ffo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wqv_psm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wrr_unc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ws4_amg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wss_3cb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wsv_thh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wtg_3bp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wua_ap8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wun_p5b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wut_bn2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wuy_bn3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv0_bn4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv1_bn5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv7_5pi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvj_ibc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvx_bd4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxj_ipl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxy_frk.sdf +177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01) +177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00) +177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00) +177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08) +177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06) +177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11) +177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00) +177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00) +177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06) +177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05) +177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01) +177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) +177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab2_snl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab6_gsm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab8_mtp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abi_1ca.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abj_cbc.sdf +61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agd_udh.sdf 177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07) 177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15) 177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09) @@ -135768,90 +134978,15 @@ 177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) 177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) 177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) -178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) -178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) -178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) -178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) -178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) -178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) -178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) -178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) -178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) -178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) -178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) -178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) -178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) -178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) -178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) -178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) -178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) -178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) -178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) -178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) -178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) -178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) -178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) -178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) -178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) -178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) -178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1j_46d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x29_pmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2a_pdg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2b_stx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2e_atx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6n_ao3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6u_do8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x70_715.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x71_db1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x76_697.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x78_244.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7a_187.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7b_041.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x81_jan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x84_sbh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x88_nat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x89_cm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8i_bmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8r_sc1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8t_rc1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8u_cm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8v_esl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x97_fir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x9d_smd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xai_crb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xan_hxp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbo_ix1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbx_hms.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcw_3sa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcx_iab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd0_are.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd1_6sa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdd_aay.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agv_bhq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agw_tss.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ahg_ucd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai1_p1g.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai2_p1d.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai3_p2g.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai8_sb7.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aia_sb8.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aie_sb9.sdf 177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) @@ -135897,6 +135032,60 @@ 177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aio_mx1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2air_al0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aix_u1k.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aj8_sc3.sdf +202/229 Test #66: test_lssr_4 ...................... Passed 1.75 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2akw_200.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2al5_fwd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2alw_mnm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2amb_17h.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an3_ctl.sdf +178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) +178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) +178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) +178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) +178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) +178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) +178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) +178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) 177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) 177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) @@ -135942,6 +135131,20 @@ 177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) 177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) 177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an4_otr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an5_ttl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ank_n12.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anm_cdo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ano_817.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anq_c1a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aob_s1s.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aot_2pm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aou_cqa.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_4di.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_c2m.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aow_tha.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aq7_tl5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aqb_tl6.sdf 177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) 177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -135986,20 +135189,7 @@ 177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) 177: angle ( 16.316, -1.564, -15.037) ( 16.317, -1.562, -15.036) ( 0.01, 0.13, 0.01) 177: torsion ( 0.522, 0.865, -0.245) ( 0.522, 0.865, -0.245) ( 0.00, 0.00, 0.00) -221: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpdbformat.py:1: SyntaxWarning: invalid escape sequence '\P' -221: """Test OpenBabel executables from Python -221: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -221: self.stdin = io.open(p2cwrite, 'wb', bufsize) -221: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -221: self.stdout = io.open(c2pread, 'rb', bufsize) -221: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -221: self.stderr = io.open(errread, 'rb', bufsize) -221: . -221: ---------------------------------------------------------------------- -221: Ran 1 test in 0.574s -221: -221: OK -221: +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asm_rga.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) @@ -136049,6 +135239,8 @@ 177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) 177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) 177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aso_spx.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asp_rgc.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) 177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) @@ -136094,6 +135286,7 @@ 177: oop ( 0.191, -0.578, -1.569) ( 0.191, -0.578, -1.569) ( 0.00, 0.00, 0.04) 177: vdw ( 1.608, 11.677, -12.164) ( 1.609, 11.678, -12.164) ( 0.03, 0.01, 0.00) 177: electro ( -0.095, 0.269, -0.036) ( -0.095, 0.269, -0.036) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ath_3ea.sdf 177: 11 ( 91.395, -97.429, 11.923) ( 91.433, -97.396, 11.930) ( 0.04, 0.03, 0.06) 177: bond (205.126, -17.769, 30.132) (205.153, -17.743, 30.136) ( 0.01, 0.15, 0.01) 177: angle (-127.916, -87.978, -9.803) (-127.906, -87.973, -9.802) ( 0.01, 0.01, 0.01) @@ -136138,6 +135331,9 @@ 177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00) 177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03) 177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ati_ihu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ato_myq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2awh_vca.sdf 177: angle (-30.431, 50.753, 66.157) (-30.424, 50.763, 66.167) ( 0.02, 0.02, 0.01) 177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -136183,13 +135379,14 @@ 177: angle ( 7.263, 52.187, 0.459) ( 7.272, 52.196, 0.467) ( 0.12, 0.02, 0.34) 177: torsion ( 1.357, 4.220, -1.018) ( 1.357, 4.220, -1.017) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -204/229 Test #221: pytest_pdbformat ................. Passed 1.40 sec -test 224 - Start 224: pybindtest__pybel - -224: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" -224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -224: Test timeout computed to be: 1500 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax7_fhm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax9_bhm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay1_ahc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay2_cxp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay3_mpp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay4_ppt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay6_3ib.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay7_clt.sdf 177: vdw ( -2.052, 23.747, 5.943) ( -2.052, 23.748, 5.943) ( 0.00, 0.00, 0.00) 177: electro ( 0.060, 0.205, 0.089) ( 0.060, 0.205, 0.089) ( 0.00, 0.00, 0.00) 177: 24 ( -3.458, 6.379, 4.175) ( -3.455, 6.388, 4.182) ( 0.08, 0.14, 0.18) @@ -136235,13 +135432,12 @@ 177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00) 177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdg_ab8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe5_5fe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe6_5fp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xfg_hga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgi_nst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgj_htc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh0_aao.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay8_4tb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay9_5pv.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayp_43a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayw_ono.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2az5_307.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azr_982.sdf 177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00) 177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05) 177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01) @@ -136287,16 +135483,6 @@ 177: bond ( 20.777, -25.063, -11.073) ( 20.805, -25.050, -11.056) ( 0.13, 0.05, 0.15) 177: angle ( 2.785, 15.055, -3.975) ( 2.794, 15.063, -3.965) ( 0.31, 0.06, 0.25) 177: torsion ( -5.968, 1.304, -1.007) ( -5.968, 1.303, -1.007) ( 0.00, 0.03, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh4_r69.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh5_r68.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh6_r94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh7_r96.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh8_r55.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xi2_cb1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xij_the.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xiv_rb2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xka_4pp.sdf -224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.063, 8.544, 0.466) ( 2.063, 8.544, 0.466) ( 0.00, 0.00, 0.00) 177: electro ( 0.216, -0.802, 0.022) ( 0.216, -0.802, 0.022) ( 0.00, 0.00, 0.00) @@ -136341,13 +135527,55 @@ 177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xkx_imk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl2_189.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl5_190.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl8_ocb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xli_glt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlm_xyl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlr_vnl.sdf +178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) +178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) +178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) +178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) +178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) +178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 18 # gradients +178: ok 19 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) +178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) +178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) +178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) +178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) +178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) +178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) +178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) +178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) +178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) 177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00) 177: ok 24 # gradients 177: ok 25 # energy @@ -136397,6 +135625,9 @@ 177: torsion ( 0.115, 0.059, -0.989) ( 0.115, 0.059, -0.989) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.736, 1.636, -0.101) ( -0.735, 1.636, -0.101) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azz_tch.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b00_gch.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b03_tud.sdf 177: electro ( -0.058, -0.011, 0.428) ( -0.058, -0.011, 0.428) ( 0.00, 0.00, 0.00) 177: 7 ( 40.249, 17.933, 48.945) ( 40.274, 17.958, 48.958) ( 0.06, 0.14, 0.03) 177: bond ( 40.914, 20.980, 56.184) ( 40.932, 20.998, 56.189) ( 0.04, 0.09, 0.01) @@ -136531,6 +135762,8 @@ 177: oop ( 0.226, 0.291, 0.007) ( 0.227, 0.292, 0.007) ( 0.01, 0.01, 0.00) 177: vdw ( 17.509, -13.776, 18.233) ( 17.510, -13.776, 18.233) ( 0.00, 0.00, 0.00) 177: electro ( -0.058, -0.042, 0.047) ( -0.058, -0.042, 0.047) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b07_598.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0m_201.sdf 177: 26 ( 11.326, -10.841, -10.424) ( 11.351, -10.824, -10.389) ( 0.22, 0.16, 0.33) 177: bond (-10.517, 8.981, -69.682) (-10.498, 8.993, -69.658) ( 0.18, 0.13, 0.03) 177: angle ( 24.194, -18.411, 33.216) ( 24.197, -18.409, 33.227) ( 0.01, 0.01, 0.03) @@ -136576,67 +135809,25 @@ 177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21) 177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02) 177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xls_tcd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlu_isp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlz_fil.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm1_gah.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm4_pil.sdf -178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) -178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) -178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) -178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) -178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) -178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) -178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) -178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) -178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) -178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) -178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) -178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) -178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) -178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) -178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) -178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) -178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) -178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) -178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) -178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) -178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) -178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) -178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) -178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) -178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) -178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) -178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) -178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) -178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) -178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm6_5rm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmu_rof.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmy_rol.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnn_hyq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnx_ate.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xoe_abx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xog_abw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xom_cio.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xor_zar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xot_vdn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xow_r18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp1_aih.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0q_nmy.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1g_13a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1i_93a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1p_aiz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b37_8ps.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b4b_b33.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b52_d42.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b53_d23.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b54_d05.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b55_d31.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b6a_t50.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b77_3ca.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7d_c1b.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7p_pht.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b8o_0gj.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b99_rdl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2baj_1pp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bal_pqa.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ban_357.sdf 177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00) @@ -136686,6 +135877,7 @@ 177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) 177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) 177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bb7_qms.sdf 177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) 177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) 177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) @@ -136731,12 +135923,11 @@ 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp9_aij.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpo_bcm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpr_fb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpu_fpd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpz_4tz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xq0_4tr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bbf_344.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdf_24a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdj_het.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdm_tmi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdy_unb.sdf 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) @@ -136782,13 +135973,7 @@ 177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) 177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) 177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqc_aej.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqk_pmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqx_pcs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xr3_isz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuc_pb3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xud_pb4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuh_bao.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2be2_r22.sdf 177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) 177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) 177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) @@ -136833,12 +136018,55 @@ 177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) 177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) 177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuo_la1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xur_pb5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_cid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_f15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xws_bi1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxp_ptr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bed_736.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bel_cbo.sdf +178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) +178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) +178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) +178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) +178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) +178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) +178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) +178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) +178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) +178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) +178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) +178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) +178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) +178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) +178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) +178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) +178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) +178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) +178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) +178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) +178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) +178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) +178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) +178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) +178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) +178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) +178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) +178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) +178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) +178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) +178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bet_dez.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bev_thy.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) 177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) @@ -136884,12 +136112,56 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) 177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxs_ste.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xyc_3mf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xym_glo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xz0_jh0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xzq_fon.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0s_331.sdf +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) +178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) +178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) +178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) +178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) +178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) +178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) +178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) +178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) +178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) +178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) +178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) +178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) +178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) +178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) +178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) +178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) +178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) +178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) +178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) +178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) +178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) +178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) +178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) +178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bew_thw.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bfc_tzd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bgd_t1d.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bge_t2d.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhh_ryu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_c10.sdf 177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) 177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) 177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) @@ -136934,14 +136206,7 @@ 177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) 177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) 177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0x_t44.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y1d_fhi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2b_dee.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2c_3de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2d_4de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2e_5de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2f_wai.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2g_cl3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_sft.sdf 177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -136987,10 +136252,13 @@ 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2h_6de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2k_7de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3u_uiq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3v_uir.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhj_fc1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhw_lux.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2biw_3on.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bjm_anf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bju_ih4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bkt_rpf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bl2_umq.sdf 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 28 # gradients @@ -137040,11 +136308,7 @@ 177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00) 177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00) 177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3w_uip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3x_uib.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y57_mpz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y59_tl1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5a_tl2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2blc_cp7.sdf 177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00) 177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00) 177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03) @@ -137089,6 +136353,14 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.263, -4.446, -3.428) ( 0.263, -4.446, -3.428) ( 0.00, 0.00, 0.00) 177: electro ( -0.041, -0.118, -0.945) ( -0.041, -0.118, -0.945) ( 0.00, 0.00, 0.00) +228: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpcjsonformat.py:1: SyntaxWarning: invalid escape sequence '\P' +228: """Test PubChem JSON format using the OpenBabel Python bindings +228: ................. +228: ---------------------------------------------------------------------- +228: Ran 17 tests in 0.035s +228: +228: OK +228: 177: 13 (177.159, -749.884, 357.327) (177.174, -749.860, 357.355) ( 0.01, 0.00, 0.01) 177: bond (-44.902, -130.055, 126.312) (-44.885, -130.041, 126.343) ( 0.04, 0.01, 0.02) 177: angle (216.616, -602.738, 233.791) (216.618, -602.728, 233.790) ( 0.00, 0.00, 0.00) @@ -137134,11 +136406,6 @@ 177: 19 ( 33.598, 47.349, 77.603) ( 33.602, 47.354, 77.613) ( 0.01, 0.01, 0.01) 177: bond ( 19.727, -25.506, 49.933) ( 19.729, -25.503, 49.943) ( 0.01, 0.01, 0.02) 177: angle ( 16.295, 69.516, 29.060) ( 16.297, 69.518, 29.061) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5b_tl3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5v_ne8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5w_nez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5x_e89.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6a_aaz.sdf 177: torsion ( 1.324, -0.032, -0.539) ( 1.324, -0.032, -0.539) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -3.715, 3.219, -0.642) ( -3.715, 3.219, -0.642) ( 0.00, 0.00, 0.00) @@ -137183,6 +136450,12 @@ 177: angle (-23.590, 6.922, -11.820) (-23.588, 6.923, -11.820) ( 0.01, 0.01, 0.00) 177: torsion ( -5.397, 12.560, 17.032) ( -5.397, 12.561, 17.032) ( 0.00, 0.00, 0.00) 177: oop ( -0.943, -3.058, -6.468) ( -0.943, -3.058, -6.468) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bm2_pm2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmc_mpy.sdf +203/229 Test #228: pybindtest_pcjsonformat .......... Passed 0.68 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmg_i1h.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bml_xed.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bok_784.sdf 177: vdw ( 1.851, 0.130, -0.420) ( 1.851, 0.130, -0.420) ( 0.00, 0.00, 0.00) 177: electro ( 0.220, 0.357, -0.016) ( 0.220, 0.357, -0.016) ( 0.00, 0.00, 0.00) 177: 26 ( 48.248, -41.655, -49.930) ( 48.259, -41.652, -49.928) ( 0.02, 0.01, 0.00) @@ -137277,12 +136550,6 @@ 177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00) 177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6b_aax.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6o_mji.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6r_mtm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y8j_sts.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y91_ct9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y9t_hhg.sdf 177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46) 177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00) 177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00) @@ -137372,14 +136639,13 @@ 177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya4_ctx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya8_smb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yah_eee.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb6_mnn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb7_icn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybg_tav.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybh_cie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybq_bdh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq6_iib.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq7_iid.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqv_a1a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqw_iie.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br1_pfp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br6_hsl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brb_pfq.sdf 177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00) 177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18) 177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10) @@ -137469,12 +136735,6 @@ 177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01) 177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01) 177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yc1_4bc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ycl_kri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydr_iqp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yds_iqs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydt_iqb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yfw_4aa.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00) @@ -137524,51 +136784,109 @@ 177: bond ( -7.951, 57.195, 84.198) ( -7.923, 57.203, 84.216) ( 0.35, 0.01, 0.02) 177: angle (-34.355, -0.042, -11.650) (-34.346, -0.038, -11.643) ( 0.02, 0.02, 0.06) 177: torsion ( -0.473, -2.543, 1.684) ( -0.473, -2.540, 1.686) ( 0.01, 0.12, 0.08) -178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) -178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) -178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) -178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) -178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) -178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) -178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) -178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) -178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) -178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) -178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) -178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) -178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) -178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) -178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) -178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) -178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) -178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) -178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) -178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) -178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) -178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) -178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) -178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) -178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) -178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) -178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) -178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) -178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) -178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) -178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) -178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bre_kj2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brg_dfy.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brh_dfw.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brm_dfz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brn_df1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bro_df2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brp_sie.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bsm_bsm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt0_ct5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt4_ca2.sdf +208: ok 95 # SMARTS matched the SMILES molecule +208: ok 96 # SMARTS matched the SMILES molecule +208: ok 97 # SMARTS matched the SMILES molecule +208: ok 98 # SMARTS matched the SMILES molecule +208: ok 99 # SMARTS matched the SMILES molecule +208: ok 100 # SMARTS matched the SMILES molecule +208: ok 101 # SMARTS matched the SMILES molecule +208: ok 102 # SMARTS matched the SMILES molecule +208: ok 103 # SMARTS matched the SMILES molecule +208: ok 104 # SMARTS matched the SMILES molecule +208: ok 105 # SMARTS matched the SMILES molecule +208: ok 106 # SMARTS matched the SMILES molecule +208: ok 107 # SMARTS matched the SMILES molecule +208: ok 108 # SMARTS matched the SMILES molecule +208: ok 109 # SMARTS matched the SMILES molecule +208: ok 110 # SMARTS matched the SMILES molecule +208: ok 111 # SMARTS matched the SMILES molecule +208: ok 112 # SMARTS matched the SMILES molecule +208: ok 113 # SMARTS matched the SMILES molecule +208: ok 114 # SMARTS matched the SMILES molecule +208: ok 115 # SMARTS matched the SMILES molecule +208: ok 116 # SMARTS matched the SMILES molecule +208: ok 117 # SMARTS matched the SMILES molecule +208: ok 118 # SMARTS matched the SMILES molecule +208: ok 119 # SMARTS matched the SMILES molecule +208: ok 120 # SMARTS matched the SMILES molecule +208: ok 121 # SMARTS matched the SMILES molecule +208: ok 122 # SMARTS matched the SMILES molecule +208: ok 123 # SMARTS matched the SMILES molecule +208: ok 124 # SMARTS matched the SMILES molecule +208: ok 125 # SMARTS matched the SMILES molecule +208: ok 126 # SMARTS matched the SMILES molecule +208: ok 127 # SMARTS matched the SMILES molecule +208: ok 128 # SMARTS matched the SMILES molecule +208: ok 129 # SMARTS matched the SMILES molecule +208: ok 130 # SMARTS matched the SMILES molecule +208: ok 131 # SMARTS matched the SMILES molecule +208: ok 132 # SMARTS matched the SMILES molecule +208: ok 133 # SMARTS matched the SMILES molecule +208: ok 134 # SMARTS matched the SMILES molecule +208: ok 135 # SMARTS matched the SMILES molecule +208: ok 136 # SMARTS matched the SMILES molecule +208: ok 137 # SMARTS matched the SMILES molecule +208: ok 138 # SMARTS matched the SMILES molecule +208: ok 139 # SMARTS matched the SMILES molecule +208: ok 140 # SMARTS matched the SMILES molecule +208: ok 141 # SMARTS matched the SMILES molecule +208: ok 142 # SMARTS matched the SMILES molecule +208: ok 143 # SMARTS matched the SMILES molecule +208: ok 144 # SMARTS matched the SMILES molecule +208: ok 145 # SMARTS matched the SMILES molecule +208: ok 146 # SMARTS matched the SMILES molecule +208: ok 147 # SMARTS matched the SMILES molecule +208: ok 148 # SMARTS matched the SMILES molecule +208: ok 149 # SMARTS matched the SMILES molecule +208: ok 150 # SMARTS matched the SMILES molecule +208: ok 151 # SMARTS matched the SMILES molecule +208: ok 152 # SMARTS matched the SMILES molecule +208: ok 153 # SMARTS matched the SMILES molecule +208: ok 154 # SMARTS matched the SMILES molecule +208: ok 155 # SMARTS matched the SMILES molecule +208: ok 156 # SMARTS matched the SMILES molecule +208: ok 157 # SMARTS matched the SMILES molecule +208: ok 158 # SMARTS matched the SMILES molecule +208: ok 159 # SMARTS matched the SMILES molecule +208: ok 160 # SMARTS matched the SMILES molecule +208: ok 161 # SMARTS matched the SMILES molecule +208: ok 162 # SMARTS matched the SMILES molecule +208: ok 163 # SMARTS matched the SMILES molecule +208: ok 164 # SMARTS matched the SMILES molecule +208: ok 165 # SMARTS matched the SMILES molecule +208: ok 166 # SMARTS matched the SMILES molecule +208: ok 167 # SMARTS matched the SMILES molecule +208: ok 168 # SMARTS matched the SMILES molecule +208: ok 169 # SMARTS matched the SMILES molecule +208: ok 170 # SMARTS matched the SMILES molecule +208: ok 171 # SMARTS matched the SMILES molecule +208: ok 172 # SMARTS matched the SMILES molecule +208: ok 173 # SMARTS matched the SMILES molecule +208: ok 174 # SMARTS matched the SMILES molecule +208: ok 175 # SMARTS matched the SMILES molecule +208: ok 176 # SMARTS matched the SMILES molecule +208: ok 177 # SMARTS matched the SMILES molecule +208: ok 178 # SMARTS matched the SMILES molecule +208: ok 179 # SMARTS matched the SMILES molecule +208: ok 180 # SMARTS matched the SMILES molecule +208: ok 181 # SMARTS matched the SMILES molecule +208: ok 182 # SMARTS matched the SMILES molecule +208: ok 183 # SMARTS matched the SMILES molecule +208: ok 184 # SMARTS matched the SMILES molecule +208: ok 185 # SMARTS matched the SMILES molecule +208: ok 186 # SMARTS matched the SMILES molecule +208: ok 187 # SMARTS matched the SMILES molecule 177: oop ( -0.002, -0.010, 0.007) ( -0.002, -0.010, 0.007) ( 0.00, 0.00, 0.00) 177: vdw ( 8.972, -14.754, -19.867) ( 8.972, -14.754, -19.866) ( 0.00, 0.00, 0.00) 177: electro ( 0.066, -0.008, 0.009) ( 0.066, -0.008, 0.009) ( 0.00, 0.00, 0.00) @@ -137704,7 +137022,250 @@ 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygc_905.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu2_tf1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu6_tf2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu7_tf3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu9_hfv.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bua_007.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bub_fpb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buc_008.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buw_phb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bv7_gm3.sdf +208: ok 188 # SMARTS matched the SMILES molecule +208: ok 189 # SMARTS matched the SMILES molecule +208: ok 190 # SMARTS matched the SMILES molecule +208: ok 191 # SMARTS matched the SMILES molecule +208: ok 192 # SMARTS matched the SMILES molecule +208: ok 193 # SMARTS matched the SMILES molecule +208: ok 194 # SMARTS matched the SMILES molecule +208: ok 195 # SMARTS matched the SMILES molecule +208: ok 196 # SMARTS matched the SMILES molecule +208: ok 197 # SMARTS matched the SMILES molecule +208: ok 198 # SMARTS matched the SMILES molecule +208: ok 199 # SMARTS matched the SMILES molecule +208: ok 200 # SMARTS matched the SMILES molecule +208: ok 201 # SMARTS matched the SMILES molecule +208: ok 202 # SMARTS matched the SMILES molecule +208: ok 203 # SMARTS matched the SMILES molecule +208: ok 204 # SMARTS matched the SMILES molecule +208: ok 205 # SMARTS matched the SMILES molecule +208: ok 206 # SMARTS matched the SMILES molecule +208: ok 207 # SMARTS matched the SMILES molecule +208: ok 208 # SMARTS matched the SMILES molecule +208: ok 209 # SMARTS matched the SMILES molecule +208: ok 210 # SMARTS matched the SMILES molecule +208: ok 211 # SMARTS matched the SMILES molecule +208: ok 212 # SMARTS matched the SMILES molecule +208: ok 213 # SMARTS matched the SMILES molecule +208: ok 214 # SMARTS matched the SMILES molecule +208: ok 215 # SMARTS matched the SMILES molecule +208: ok 216 # SMARTS matched the SMILES molecule +208: ok 217 # SMARTS matched the SMILES molecule +208: ok 218 # SMARTS matched the SMILES molecule +208: ok 219 # SMARTS matched the SMILES molecule +208: ok 220 # SMARTS matched the SMILES molecule +208: ok 221 # SMARTS matched the SMILES molecule +208: ok 222 # SMARTS matched the SMILES molecule +208: ok 223 # SMARTS matched the SMILES molecule +208: ok 224 # SMARTS matched the SMILES molecule +208: ok 225 # SMARTS matched the SMILES molecule +208: ok 226 # SMARTS matched the SMILES molecule +208: ok 227 # SMARTS matched the SMILES molecule +208: ok 228 # SMARTS matched the SMILES molecule +208: ok 229 # SMARTS matched the SMILES molecule +208: ok 230 # SMARTS matched the SMILES molecule +208: ok 231 # SMARTS matched the SMILES molecule +208: ok 232 # SMARTS matched the SMILES molecule +208: ok 233 # SMARTS matched the SMILES molecule +208: ok 234 # SMARTS matched the SMILES molecule +208: ok 235 # SMARTS matched the SMILES molecule +208: ok 236 # SMARTS matched the SMILES molecule +208: ok 237 # SMARTS matched the SMILES molecule +208: ok 238 # SMARTS matched the SMILES molecule +208: ok 239 # SMARTS matched the SMILES molecule +208: ok 240 # SMARTS matched the SMILES molecule +208: ok 241 # SMARTS matched the SMILES molecule +208: ok 242 # SMARTS matched the SMILES molecule +208: ok 243 # SMARTS matched the SMILES molecule +208: ok 244 # SMARTS matched the SMILES molecule +208: ok 245 # SMARTS matched the SMILES molecule +208: ok 246 # SMARTS matched the SMILES molecule +208: ok 247 # SMARTS matched the SMILES molecule +208: ok 248 # SMARTS matched the SMILES molecule +208: ok 249 # SMARTS matched the SMILES molecule +208: ok 250 # SMARTS matched the SMILES molecule +208: ok 251 # SMARTS matched the SMILES molecule +208: ok 252 # SMARTS matched the SMILES molecule +208: ok 253 # SMARTS matched the SMILES molecule +208: ok 254 # SMARTS matched the SMILES molecule +208: ok 255 # SMARTS matched the SMILES molecule +208: ok 256 # SMARTS matched the SMILES molecule +208: ok 257 # SMARTS matched the SMILES molecule +208: ok 258 # SMARTS matched the SMILES molecule +208: ok 259 # SMARTS matched the SMILES molecule +208: ok 260 # SMARTS matched the SMILES molecule +208: ok 261 # SMARTS matched the SMILES molecule +208: ok 262 # SMARTS matched the SMILES molecule +208: ok 263 # SMARTS matched the SMILES molecule +208: ok 264 # SMARTS matched the SMILES molecule +208: ok 265 # SMARTS matched the SMILES molecule +208: ok 266 # SMARTS matched the SMILES molecule +208: ok 267 # SMARTS matched the SMILES molecule +208: ok 268 # SMARTS matched the SMILES molecule +208: ok 269 # SMARTS matched the SMILES molecule +208: ok 270 # SMARTS matched the SMILES molecule +208: ok 271 # SMARTS matched the SMILES molecule +208: ok 272 # SMARTS matched the SMILES molecule +208: ok 273 # SMARTS matched the SMILES molecule +208: ok 274 # SMARTS matched the SMILES molecule +208: ok 275 # SMARTS matched the SMILES molecule +208: ok 276 # SMARTS matched the SMILES molecule +208: ok 277 # SMARTS matched the SMILES molecule +208: ok 278 # SMARTS matched the SMILES molecule +208: ok 279 # SMARTS matched the SMILES molecule +208: ok 280 # SMARTS matched the SMILES molecule +208: ok 281 # SMARTS matched the SMILES molecule +208: ok 282 # SMARTS matched the SMILES molecule +208: ok 283 # SMARTS matched the SMILES molecule +208: ok 284 # SMARTS matched the SMILES molecule +208: ok 285 # SMARTS matched the SMILES molecule +208: ok 286 # SMARTS matched the SMILES molecule +208: ok 287 # SMARTS matched the SMILES molecule +208: ok 288 # SMARTS matched the SMILES molecule +208: ok 289 # SMARTS matched the SMILES molecule +208: ok 290 # SMARTS matched the SMILES molecule +208: ok 291 # SMARTS matched the SMILES molecule +208: ok 292 # SMARTS matched the SMILES molecule +208: ok 293 # SMARTS matched the SMILES molecule +208: ok 294 # SMARTS matched the SMILES molecule +208: ok 295 # SMARTS matched the SMILES molecule +208: ok 296 # SMARTS matched the SMILES molecule +208: ok 297 # SMARTS matched the SMILES molecule +208: ok 298 # SMARTS matched the SMILES molecule +208: ok 299 # SMARTS matched the SMILES molecule +208: ok 300 # SMARTS matched the SMILES molecule +208: ok 301 # SMARTS matched the SMILES molecule +208: ok 302 # SMARTS matched the SMILES molecule +208: ok 303 # SMARTS matched the SMILES molecule +208: ok 304 # SMARTS matched the SMILES molecule +208: ok 305 # SMARTS matched the SMILES molecule +208: ok 306 # SMARTS matched the SMILES molecule +208: ok 307 # SMARTS matched the SMILES molecule +208: ok 308 # SMARTS matched the SMILES molecule +208: ok 309 # SMARTS matched the SMILES molecule +208: ok 310 # SMARTS matched the SMILES molecule +208: ok 311 # SMARTS matched the SMILES molecule +208: ok 312 # SMARTS matched the SMILES molecule +208: ok 313 # SMARTS matched the SMILES molecule +208: ok 314 # SMARTS matched the SMILES molecule +208: ok 315 # SMARTS matched the SMILES molecule +208: ok 316 # SMARTS matched the SMILES molecule +208: ok 317 # SMARTS matched the SMILES molecule +208: ok 318 # SMARTS matched the SMILES molecule +208: ok 319 # SMARTS matched the SMILES molecule +208: ok 320 # SMARTS matched the SMILES molecule +208: ok 321 # SMARTS matched the SMILES molecule +208: ok 322 # SMARTS matched the SMILES molecule +208: ok 323 # SMARTS matched the SMILES molecule +208: ok 324 # SMARTS matched the SMILES molecule +208: ok 325 # SMARTS matched the SMILES molecule +208: ok 326 # SMARTS matched the SMILES molecule +208: ok 327 # SMARTS matched the SMILES molecule +208: ok 328 # SMARTS matched the SMILES molecule +208: ok 329 # SMARTS matched the SMILES molecule +208: ok 330 # SMARTS matched the SMILES molecule +208: ok 331 # SMARTS matched the SMILES molecule +208: ok 332 # SMARTS matched the SMILES molecule +208: ok 333 # SMARTS matched the SMILES molecule +208: ok 334 # SMARTS matched the SMILES molecule +208: ok 335 # SMARTS matched the SMILES molecule +208: ok 336 # SMARTS matched the SMILES molecule +208: ok 337 # SMARTS matched the SMILES molecule +208: ok 338 # SMARTS matched the SMILES molecule +208: ok 339 # SMARTS matched the SMILES molecule +208: ok 340 # SMARTS matched the SMILES molecule +208: ok 341 # SMARTS matched the SMILES molecule +208: ok 342 # SMARTS matched the SMILES molecule +208: ok 343 # SMARTS matched the SMILES molecule +208: ok 344 # SMARTS matched the SMILES molecule +208: ok 345 # SMARTS matched the SMILES molecule +208: ok 346 # SMARTS matched the SMILES molecule +208: ok 347 # SMARTS matched the SMILES molecule +208: ok 348 # SMARTS matched the SMILES molecule +208: ok 349 # SMARTS matched the SMILES molecule +208: ok 350 # SMARTS matched the SMILES molecule +208: ok 351 # SMARTS matched the SMILES molecule +208: ok 352 # SMARTS matched the SMILES molecule +208: ok 353 # SMARTS matched the SMILES molecule +208: ok 354 # SMARTS matched the SMILES molecule +208: ok 355 # SMARTS matched the SMILES molecule +208: ok 356 # SMARTS matched the SMILES molecule +208: ok 357 # SMARTS matched the SMILES molecule +208: ok 358 # SMARTS matched the SMILES molecule +208: ok 359 # SMARTS matched the SMILES molecule +208: ok 360 # SMARTS matched the SMILES molecule +208: ok 361 # SMARTS matched the SMILES molecule +208: ok 362 # SMARTS matched the SMILES molecule +208: ok 363 # SMARTS matched the SMILES molecule +208: ok 364 # SMARTS matched the SMILES molecule +208: ok 365 # SMARTS matched the SMILES molecule +208: ok 366 # SMARTS matched the SMILES molecule +208: ok 367 # SMARTS matched the SMILES molecule +208: ok 368 # SMARTS matched the SMILES molecule +208: ok 369 # SMARTS matched the SMILES molecule +208: ok 370 # SMARTS matched the SMILES molecule +208: ok 371 # SMARTS matched the SMILES molecule +208: ok 372 # SMARTS matched the SMILES molecule +208: ok 373 # SMARTS matched the SMILES molecule +178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) +178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) +178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) +178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) +178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) +178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) +178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) +178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) +178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) +178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) +178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) +178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) +178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) +178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 20 # gradients +178: ok 21 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) 177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00) 177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06) 177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10) @@ -137798,6 +137359,294 @@ 177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) 177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) 177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvd_isx.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bve_ph5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvn_enx.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvr_4cp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvs_2ce.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvx_5cb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxa_c1f.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxf_dzp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxh_ios.sdf +208: ok 374 # SMARTS matched the SMILES molecule +208: ok 375 # SMARTS matched the SMILES molecule +208: ok 376 # SMARTS matched the SMILES molecule +208: ok 377 # SMARTS matched the SMILES molecule +208: ok 378 # SMARTS matched the SMILES molecule +208: ok 379 # SMARTS matched the SMILES molecule +208: ok 380 # SMARTS matched the SMILES molecule +208: ok 381 # SMARTS matched the SMILES molecule +208: ok 382 # SMARTS matched the SMILES molecule +208: ok 383 # SMARTS matched the SMILES molecule +208: ok 384 # SMARTS matched the SMILES molecule +208: ok 385 # SMARTS matched the SMILES molecule +208: ok 386 # SMARTS matched the SMILES molecule +208: ok 387 # SMARTS matched the SMILES molecule +208: ok 388 # SMARTS matched the SMILES molecule +208: ok 389 # SMARTS matched the SMILES molecule +208: ok 390 # SMARTS matched the SMILES molecule +208: ok 391 # SMARTS matched the SMILES molecule +208: ok 392 # SMARTS matched the SMILES molecule +208: ok 393 # SMARTS matched the SMILES molecule +208: ok 394 # SMARTS matched the SMILES molecule +208: ok 395 # SMARTS matched the SMILES molecule +208: ok 396 # SMARTS matched the SMILES molecule +208: ok 397 # SMARTS matched the SMILES molecule +208: ok 398 # SMARTS matched the SMILES molecule +208: ok 399 # SMARTS matched the SMILES molecule +208: ok 400 # SMARTS matched the SMILES molecule +208: ok 401 # SMARTS matched the SMILES molecule +208: ok 402 # SMARTS matched the SMILES molecule +208: ok 403 # SMARTS matched the SMILES molecule +208: ok 404 # SMARTS matched the SMILES molecule +208: ok 405 # SMARTS matched the SMILES molecule +208: ok 406 # SMARTS matched the SMILES molecule +208: ok 407 # SMARTS matched the SMILES molecule +208: ok 408 # SMARTS matched the SMILES molecule +208: ok 409 # SMARTS matched the SMILES molecule +208: ok 410 # SMARTS matched the SMILES molecule +208: ok 411 # SMARTS matched the SMILES molecule +208: ok 412 # SMARTS matched the SMILES molecule +208: ok 413 # SMARTS matched the SMILES molecule +208: ok 414 # SMARTS matched the SMILES molecule +208: ok 415 # SMARTS matched the SMILES molecule +208: ok 416 # SMARTS matched the SMILES molecule +208: ok 417 # SMARTS matched the SMILES molecule +208: ok 418 # SMARTS matched the SMILES molecule +208: ok 419 # SMARTS matched the SMILES molecule +208: ok 420 # SMARTS matched the SMILES molecule +208: ok 421 # SMARTS matched the SMILES molecule +208: ok 422 # SMARTS matched the SMILES molecule +208: ok 423 # SMARTS matched the SMILES molecule +208: ok 424 # SMARTS matched the SMILES molecule +208: ok 425 # SMARTS matched the SMILES molecule +208: ok 426 # SMARTS matched the SMILES molecule +208: ok 427 # SMARTS matched the SMILES molecule +208: ok 428 # SMARTS matched the SMILES molecule +208: ok 429 # SMARTS matched the SMILES molecule +208: ok 430 # SMARTS matched the SMILES molecule +208: ok 431 # SMARTS matched the SMILES molecule +208: ok 432 # SMARTS matched the SMILES molecule +208: ok 433 # SMARTS matched the SMILES molecule +208: ok 434 # SMARTS matched the SMILES molecule +208: ok 435 # SMARTS matched the SMILES molecule +208: ok 436 # SMARTS matched the SMILES molecule +208: ok 437 # SMARTS matched the SMILES molecule +208: ok 438 # SMARTS matched the SMILES molecule +208: ok 439 # SMARTS matched the SMILES molecule +208: ok 440 # SMARTS matched the SMILES molecule +208: ok 441 # SMARTS matched the SMILES molecule +208: ok 442 # SMARTS matched the SMILES molecule +208: ok 443 # SMARTS matched the SMILES molecule +208: ok 444 # SMARTS matched the SMILES molecule +208: ok 445 # SMARTS matched the SMILES molecule +208: ok 446 # SMARTS matched the SMILES molecule +208: ok 447 # SMARTS matched the SMILES molecule +208: ok 448 # SMARTS matched the SMILES molecule +208: ok 449 # SMARTS matched the SMILES molecule +208: ok 450 # SMARTS matched the SMILES molecule +208: ok 451 # SMARTS matched the SMILES molecule +208: ok 452 # SMARTS matched the SMILES molecule +208: ok 453 # SMARTS matched the SMILES molecule +208: ok 454 # SMARTS matched the SMILES molecule +208: ok 455 # SMARTS matched the SMILES molecule +208: ok 456 # SMARTS matched the SMILES molecule +208: ok 457 # SMARTS matched the SMILES molecule +208: ok 458 # SMARTS matched the SMILES molecule +208: ok 459 # SMARTS matched the SMILES molecule +208: ok 460 # SMARTS matched the SMILES molecule +208: ok 461 # SMARTS matched the SMILES molecule +208: ok 462 # SMARTS matched the SMILES molecule +208: ok 463 # SMARTS matched the SMILES molecule +208: ok 464 # SMARTS matched the SMILES molecule +208: ok 465 # SMARTS matched the SMILES molecule +208: ok 466 # SMARTS matched the SMILES molecule +208: ok 467 # SMARTS matched the SMILES molecule +208: ok 468 # SMARTS matched the SMILES molecule +208: ok 469 # SMARTS matched the SMILES molecule +208: ok 470 # SMARTS matched the SMILES molecule +208: ok 471 # SMARTS matched the SMILES molecule +208: ok 472 # SMARTS matched the SMILES molecule +208: ok 473 # SMARTS matched the SMILES molecule +208: ok 474 # SMARTS matched the SMILES molecule +208: ok 475 # SMARTS matched the SMILES molecule +208: ok 476 # SMARTS matched the SMILES molecule +208: ok 477 # SMARTS matched the SMILES molecule +208: ok 478 # SMARTS matched the SMILES molecule +208: ok 479 # SMARTS matched the SMILES molecule +208: ok 480 # SMARTS matched the SMILES molecule +208: ok 481 # SMARTS matched the SMILES molecule +208: ok 482 # SMARTS matched the SMILES molecule +208: ok 483 # SMARTS matched the SMILES molecule +208: ok 484 # SMARTS matched the SMILES molecule +208: ok 485 # SMARTS matched the SMILES molecule +208: ok 486 # SMARTS matched the SMILES molecule +208: ok 487 # SMARTS matched the SMILES molecule +208: ok 488 # SMARTS matched the SMILES molecule +208: ok 489 # SMARTS matched the SMILES molecule +208: ok 490 # SMARTS matched the SMILES molecule +208: ok 491 # SMARTS matched the SMILES molecule +208: ok 492 # SMARTS matched the SMILES molecule +208: ok 493 # SMARTS matched the SMILES molecule +208: ok 494 # SMARTS matched the SMILES molecule +208: ok 495 # SMARTS matched the SMILES molecule +208: ok 496 # SMARTS matched the SMILES molecule +208: ok 497 # SMARTS matched the SMILES molecule +208: ok 498 # SMARTS matched the SMILES molecule +208: ok 499 # SMARTS matched the SMILES molecule +208: ok 500 # SMARTS matched the SMILES molecule +208: ok 501 # SMARTS matched the SMILES molecule +208: ok 502 # SMARTS matched the SMILES molecule +208: ok 503 # SMARTS matched the SMILES molecule +208: ok 504 # SMARTS matched the SMILES molecule +208: ok 505 # SMARTS matched the SMILES molecule +208: ok 506 # SMARTS matched the SMILES molecule +208: ok 507 # SMARTS matched the SMILES molecule +208: ok 508 # SMARTS matched the SMILES molecule +208: ok 509 # SMARTS matched the SMILES molecule +208: ok 510 # SMARTS matched the SMILES molecule +208: ok 511 # SMARTS matched the SMILES molecule +208: ok 512 # SMARTS matched the SMILES molecule +208: ok 513 # SMARTS matched the SMILES molecule +208: ok 514 # SMARTS matched the SMILES molecule +208: ok 515 # SMARTS matched the SMILES molecule +208: ok 516 # SMARTS matched the SMILES molecule +208: ok 517 # SMARTS matched the SMILES molecule +208: ok 518 # SMARTS matched the SMILES molecule +208: ok 519 # SMARTS matched the SMILES molecule +208: ok 520 # SMARTS matched the SMILES molecule +208: ok 521 # SMARTS matched the SMILES molecule +208: ok 522 # SMARTS matched the SMILES molecule +208: ok 523 # SMARTS matched the SMILES molecule +208: ok 524 # SMARTS matched the SMILES molecule +208: ok 525 # SMARTS matched the SMILES molecule +208: ok 526 # SMARTS matched the SMILES molecule +208: ok 527 # SMARTS matched the SMILES molecule +208: ok 528 # SMARTS matched the SMILES molecule +208: ok 529 # SMARTS matched the SMILES molecule +208: ok 530 # SMARTS matched the SMILES molecule +208: ok 531 # SMARTS matched the SMILES molecule +208: ok 532 # SMARTS matched the SMILES molecule +208: ok 533 # SMARTS matched the SMILES molecule +208: ok 534 # SMARTS matched the SMILES molecule +208: ok 535 # SMARTS matched the SMILES molecule +208: ok 536 # SMARTS matched the SMILES molecule +208: ok 537 # SMARTS matched the SMILES molecule +208: ok 538 # SMARTS matched the SMILES molecule +208: ok 539 # SMARTS matched the SMILES molecule +208: ok 540 # SMARTS matched the SMILES molecule +208: ok 541 # SMARTS matched the SMILES molecule +208: ok 542 # SMARTS matched the SMILES molecule +208: ok 543 # SMARTS matched the SMILES molecule +208: ok 544 # SMARTS matched the SMILES molecule +208: ok 545 # SMARTS matched the SMILES molecule +208: ok 546 # SMARTS matched the SMILES molecule +208: ok 547 # SMARTS matched the SMILES molecule +208: ok 548 # SMARTS matched the SMILES molecule +208: ok 549 # SMARTS matched the SMILES molecule +208: ok 550 # SMARTS matched the SMILES molecule +208: ok 551 # SMARTS matched the SMILES molecule +208: ok 552 # SMARTS matched the SMILES molecule +208: ok 553 # SMARTS matched the SMILES molecule +208: ok 554 # SMARTS matched the SMILES molecule +208: ok 555 # SMARTS matched the SMILES molecule +208: ok 556 # SMARTS matched the SMILES molecule +208: ok 557 # SMARTS matched the SMILES molecule +208: ok 558 # SMARTS matched the SMILES molecule +208: ok 559 # SMARTS matched the SMILES molecule +208: ok 560 # SMARTS matched the SMILES molecule +208: ok 561 # SMARTS matched the SMILES molecule +208: ok 562 # SMARTS matched the SMILES molecule +208: ok 563 # SMARTS matched the SMILES molecule +208: ok 564 # SMARTS matched the SMILES molecule +208: ok 565 # SMARTS matched the SMILES molecule +208: ok 566 # SMARTS matched the SMILES molecule +208: ok 567 # SMARTS matched the SMILES molecule +208: ok 568 # SMARTS matched the SMILES molecule +208: ok 569 # SMARTS matched the SMILES molecule +208: ok 570 # SMARTS matched the SMILES molecule +208: ok 571 # SMARTS matched the SMILES molecule +208: ok 572 # SMARTS matched the SMILES molecule +208: ok 573 # SMARTS matched the SMILES molecule +208: ok 574 # SMARTS matched the SMILES molecule +208: ok 575 # SMARTS matched the SMILES molecule +208: ok 576 # SMARTS matched the SMILES molecule +208: ok 577 # SMARTS matched the SMILES molecule +208: ok 578 # SMARTS matched the SMILES molecule +208: ok 579 # SMARTS matched the SMILES molecule +208: ok 580 # SMARTS matched the SMILES molecule +208: ok 581 # SMARTS matched the SMILES molecule +208: ok 582 # SMARTS matched the SMILES molecule +208: ok 583 # SMARTS matched the SMILES molecule +208: ok 584 # SMARTS matched the SMILES molecule +208: ok 585 # SMARTS matched the SMILES molecule +208: ok 586 # SMARTS matched the SMILES molecule +208: ok 587 # SMARTS matched the SMILES molecule +208: ok 588 # SMARTS matched the SMILES molecule +208: ok 589 # SMARTS matched the SMILES molecule +208: ok 590 # SMARTS matched the SMILES molecule +208: ok 591 # SMARTS matched the SMILES molecule +208: ok 592 # SMARTS matched the SMILES molecule +208: ok 593 # SMARTS matched the SMILES molecule +208: ok 594 # SMARTS matched the SMILES molecule +208: ok 595 # SMARTS matched the SMILES molecule +208: ok 596 # SMARTS matched the SMILES molecule +208: ok 597 # SMARTS matched the SMILES molecule +208: ok 598 # SMARTS matched the SMILES molecule +208: ok 599 # SMARTS matched the SMILES molecule +208: ok 600 # SMARTS matched the SMILES molecule +208: ok 601 # SMARTS matched the SMILES molecule +208: ok 602 # SMARTS matched the SMILES molecule +208: ok 603 # SMARTS matched the SMILES molecule +208: ok 604 # SMARTS matched the SMILES molecule +208: ok 605 # SMARTS matched the SMILES molecule +208: ok 606 # SMARTS matched the SMILES molecule +208: ok 607 # SMARTS matched the SMILES molecule +208: ok 608 # SMARTS matched the SMILES molecule +208: ok 609 # SMARTS matched the SMILES molecule +208: ok 610 # SMARTS matched the SMILES molecule +208: ok 611 # SMARTS matched the SMILES molecule +208: ok 612 # SMARTS matched the SMILES molecule +208: ok 613 # SMARTS matched the SMILES molecule +208: ok 614 # SMARTS matched the SMILES molecule +208: ok 615 # SMARTS matched the SMILES molecule +208: ok 616 # SMARTS matched the SMILES molecule +208: ok 617 # SMARTS matched the SMILES molecule +208: ok 618 # SMARTS matched the SMILES molecule +208: ok 619 # SMARTS matched the SMILES molecule +208: ok 620 # SMARTS matched the SMILES molecule +208: ok 621 # SMARTS matched the SMILES molecule +208: ok 622 # SMARTS matched the SMILES molecule +208: ok 623 # SMARTS matched the SMILES molecule +208: ok 624 # SMARTS matched the SMILES molecule +208: ok 625 # SMARTS matched the SMILES molecule +208: ok 626 # SMARTS matched the SMILES molecule +208: ok 627 # SMARTS matched the SMILES molecule +208: ok 628 # SMARTS matched the SMILES molecule +208: ok 629 # SMARTS matched the SMILES molecule +208: ok 630 # SMARTS matched the SMILES molecule +208: ok 631 # SMARTS matched the SMILES molecule +208: ok 632 # SMARTS matched the SMILES molecule +208: ok 633 # SMARTS matched the SMILES molecule +208: ok 634 # SMARTS matched the SMILES molecule +208: ok 635 # SMARTS matched the SMILES molecule +208: ok 636 # SMARTS matched the SMILES molecule +208: ok 637 # SMARTS matched the SMILES molecule +208: ok 638 # SMARTS matched the SMILES molecule +208: ok 639 # SMARTS matched the SMILES molecule +208: ok 640 # SMARTS matched the SMILES molecule +208: ok 641 # SMARTS matched the SMILES molecule +208: ok 642 # SMARTS matched the SMILES molecule +208: ok 643 # SMARTS matched the SMILES molecule +208: ok 644 # SMARTS matched the SMILES molecule +208: ok 645 # SMARTS matched the SMILES molecule +208: ok 646 # SMARTS matched the SMILES molecule +208: ok 647 # SMARTS matched the SMILES molecule +208: ok 648 # SMARTS matched the SMILES molecule +208: ok 649 # SMARTS matched the SMILES molecule +208: ok 650 # SMARTS matched the SMILES molecule +208: ok 651 # SMARTS matched the SMILES molecule +208: ok 652 # SMARTS matched the SMILES molecule 177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) 177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) 177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) @@ -137843,62 +137692,21 @@ 177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) 177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) 177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygj_rmc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygk_rrc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhj_r6c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_1mm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_p22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi1_1tb.sdf -178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) -178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) -178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) -178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) -178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) -178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) -178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) -178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) -178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) -178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) -178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) -178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) -178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) -178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) -178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) -178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) -178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) -178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) -178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) -178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) -178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) -178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) -178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) -178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) -178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) -178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) -178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) -178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) -178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) -178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) -178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi3_ly2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yim_cm4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yin_cm3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yki_nfz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ykr_628.sdf +227: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testcdjsonformat.py:1: SyntaxWarning: invalid escape sequence '\P' +227: """Test ChemDoodle JSON format using the OpenBabel Python bindings +227: .......... +227: ---------------------------------------------------------------------- +227: Ran 10 tests in 0.006s +227: +227: OK +227: +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxi_azq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxl_diu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_idb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_myr.sdf +204/229 Test #227: pybindtest_cdjsonformat .......... Passed 0.77 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxt_c2d.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxu_c1d.sdf 177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) 177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) 177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) @@ -137943,13 +137751,106 @@ 177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ymt_dr9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynd_sfa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynh_suo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yni_sug.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynj_srn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yns_hpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yol_s03.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxv_3ft.sdf +208: ok 653 # SMARTS matched the SMILES molecule +208: ok 654 # SMARTS matched the SMILES molecule +208: ok 655 # SMARTS matched the SMILES molecule +208: ok 656 # SMARTS matched the SMILES molecule +208: ok 657 # SMARTS matched the SMILES molecule +208: ok 658 # SMARTS matched the SMILES molecule +208: ok 659 # SMARTS matched the SMILES molecule +208: ok 660 # SMARTS matched the SMILES molecule +208: ok 661 # SMARTS matched the SMILES molecule +208: ok 662 # SMARTS matched the SMILES molecule +208: ok 663 # SMARTS matched the SMILES molecule +208: ok 664 # SMARTS matched the SMILES molecule +208: ok 665 # SMARTS matched the SMILES molecule +208: ok 666 # SMARTS matched the SMILES molecule +208: ok 667 # SMARTS matched the SMILES molecule +208: ok 668 # SMARTS matched the SMILES molecule +208: ok 669 # SMARTS matched the SMILES molecule +208: ok 670 # SMARTS matched the SMILES molecule +208: ok 671 # SMARTS matched the SMILES molecule +208: ok 672 # SMARTS matched the SMILES molecule +208: ok 673 # SMARTS matched the SMILES molecule +208: ok 674 # SMARTS matched the SMILES molecule +208: ok 675 # SMARTS matched the SMILES molecule +208: ok 676 # SMARTS matched the SMILES molecule +208: ok 677 # SMARTS matched the SMILES molecule +208: ok 678 # SMARTS matched the SMILES molecule +208: ok 679 # SMARTS matched the SMILES molecule +208: ok 680 # SMARTS matched the SMILES molecule +208: ok 681 # SMARTS matched the SMILES molecule +208: ok 682 # SMARTS matched the SMILES molecule +208: ok 683 # SMARTS matched the SMILES molecule +208: ok 684 # SMARTS matched the SMILES molecule +208: ok 685 # SMARTS matched the SMILES molecule +208: ok 686 # SMARTS matched the SMILES molecule +208: ok 687 # SMARTS matched the SMILES molecule +208: ok 688 # SMARTS matched the SMILES molecule +208: ok 689 # SMARTS matched the SMILES molecule +208: ok 690 # SMARTS matched the SMILES molecule +208: ok 691 # SMARTS matched the SMILES molecule +208: ok 692 # SMARTS matched the SMILES molecule +208: ok 693 # SMARTS matched the SMILES molecule +208: ok 694 # SMARTS matched the SMILES molecule +208: ok 695 # SMARTS matched the SMILES molecule +208: ok 696 # SMARTS matched the SMILES molecule +208: ok 697 # SMARTS matched the SMILES molecule +208: ok 698 # SMARTS matched the SMILES molecule +208: ok 699 # SMARTS matched the SMILES molecule +208: ok 700 # SMARTS matched the SMILES molecule +208: ok 701 # SMARTS matched the SMILES molecule +208: ok 702 # SMARTS matched the SMILES molecule +208: ok 703 # SMARTS matched the SMILES molecule +208: ok 704 # SMARTS matched the SMILES molecule +208: ok 705 # SMARTS matched the SMILES molecule +208: ok 706 # SMARTS matched the SMILES molecule +208: ok 707 # SMARTS matched the SMILES molecule +208: ok 708 # SMARTS matched the SMILES molecule +208: ok 709 # SMARTS matched the SMILES molecule +208: ok 710 # SMARTS matched the SMILES molecule +208: ok 711 # SMARTS matched the SMILES molecule +208: ok 712 # SMARTS matched the SMILES molecule +208: ok 713 # SMARTS matched the SMILES molecule +208: ok 714 # SMARTS matched the SMILES molecule +208: ok 715 # SMARTS matched the SMILES molecule +208: ok 716 # SMARTS matched the SMILES molecule +208: ok 717 # SMARTS matched the SMILES molecule +208: ok 718 # SMARTS matched the SMILES molecule +208: ok 719 # SMARTS matched the SMILES molecule +208: ok 720 # SMARTS matched the SMILES molecule +208: ok 721 # SMARTS matched the SMILES molecule +208: ok 722 # SMARTS matched the SMILES molecule +208: ok 723 # SMARTS matched the SMILES molecule +208: ok 724 # SMARTS matched the SMILES molecule +208: ok 725 # SMARTS matched the SMILES molecule +208: ok 726 # SMARTS matched the SMILES molecule +208: ok 727 # SMARTS matched the SMILES molecule +208: ok 728 # SMARTS matched the SMILES molecule +208: ok 729 # SMARTS matched the SMILES molecule +208: ok 730 # SMARTS matched the SMILES molecule +208: ok 731 # SMARTS matched the SMILES molecule +208: ok 732 # SMARTS matched the SMILES molecule +208: ok 733 # SMARTS matched the SMILES molecule +208: ok 734 # SMARTS matched the SMILES molecule +208: ok 735 # SMARTS matched the SMILES molecule +208: ok 736 # SMARTS matched the SMILES molecule +208: ok 737 # SMARTS matched the SMILES molecule +208: ok 738 # SMARTS matched the SMILES molecule +208: ok 739 # SMARTS matched the SMILES molecule +208: ok 740 # SMARTS matched the SMILES molecule +208: ok 741 # SMARTS matched the SMILES molecule +208: ok 742 # SMARTS matched the SMILES molecule +208: ok 743 # SMARTS matched the SMILES molecule +208: ok 744 # SMARTS matched the SMILES molecule +208: ok 745 # SMARTS matched the SMILES molecule +208: ok 746 # SMARTS matched the SMILES molecule +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2by4_ad4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byh_2d7.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byi_2dd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz5_ab4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz6_346.sdf 177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) 177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) 177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) @@ -137995,19 +137896,100 @@ 177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) 177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) 177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1you_pfd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yow_p0e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yp9_uiz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yqy_915.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yrs_l47.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yry_msg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvf_ph7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvj_4st.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvm_tmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvx_ipc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvz_jpc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw2_pgj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw7_a41.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0i_l1g.sdf +208: ok 747 # SMARTS matched the SMILES molecule +208: ok 748 # SMARTS matched the SMILES molecule +208: ok 749 # SMARTS matched the SMILES molecule +208: ok 750 # SMARTS matched the SMILES molecule +208: ok 751 # SMARTS matched the SMILES molecule +208: ok 752 # SMARTS matched the SMILES molecule +208: ok 753 # SMARTS matched the SMILES molecule +208: ok 754 # SMARTS matched the SMILES molecule +208: ok 755 # SMARTS matched the SMILES molecule +208: ok 756 # SMARTS matched the SMILES molecule +208: ok 757 # SMARTS matched the SMILES molecule +208: ok 758 # SMARTS matched the SMILES molecule +208: ok 759 # SMARTS matched the SMILES molecule +208: ok 760 # SMARTS matched the SMILES molecule +208: ok 761 # SMARTS matched the SMILES molecule +208: ok 762 # SMARTS matched the SMILES molecule +208: ok 763 # SMARTS matched the SMILES molecule +208: ok 764 # SMARTS matched the SMILES molecule +208: ok 765 # SMARTS matched the SMILES molecule +208: ok 766 # SMARTS matched the SMILES molecule +208: ok 767 # SMARTS matched the SMILES molecule +208: ok 768 # SMARTS matched the SMILES molecule +208: ok 769 # SMARTS matched the SMILES molecule +208: ok 770 # SMARTS matched the SMILES molecule +208: ok 771 # SMARTS matched the SMILES molecule +208: ok 772 # SMARTS matched the SMILES molecule +208: ok 773 # SMARTS matched the SMILES molecule +208: ok 774 # SMARTS matched the SMILES molecule +208: ok 775 # SMARTS matched the SMILES molecule +208: ok 776 # SMARTS matched the SMILES molecule +208: ok 777 # SMARTS matched the SMILES molecule +208: ok 778 # SMARTS matched the SMILES molecule +208: ok 779 # SMARTS matched the SMILES molecule +208: ok 780 # SMARTS matched the SMILES molecule +208: ok 781 # SMARTS matched the SMILES molecule +208: ok 782 # SMARTS matched the SMILES molecule +208: ok 783 # SMARTS matched the SMILES molecule +208: ok 784 # SMARTS matched the SMILES molecule +208: ok 785 # SMARTS matched the SMILES molecule +208: ok 786 # SMARTS matched the SMILES molecule +208: ok 787 # SMARTS matched the SMILES molecule +208: ok 788 # SMARTS matched the SMILES molecule +208: ok 789 # SMARTS matched the SMILES molecule +208: ok 790 # SMARTS matched the SMILES molecule +208: ok 791 # SMARTS matched the SMILES molecule +208: ok 792 # SMARTS matched the SMILES molecule +208: ok 793 # SMARTS matched the SMILES molecule +208: ok 794 # SMARTS matched the SMILES molecule +208: ok 795 # SMARTS matched the SMILES molecule +208: ok 796 # SMARTS matched the SMILES molecule +208: ok 797 # SMARTS matched the SMILES molecule +208: ok 798 # SMARTS matched the SMILES molecule +208: ok 799 # SMARTS matched the SMILES molecule +208: ok 800 # SMARTS matched the SMILES molecule +208: ok 801 # SMARTS matched the SMILES molecule +208: ok 802 # SMARTS matched the SMILES molecule +208: ok 803 # SMARTS matched the SMILES molecule +208: ok 804 # SMARTS matched the SMILES molecule +208: ok 805 # SMARTS matched the SMILES molecule +208: ok 806 # SMARTS matched the SMILES molecule +208: ok 807 # SMARTS matched the SMILES molecule +208: ok 808 # SMARTS matched the SMILES molecule +208: ok 809 # SMARTS matched the SMILES molecule +208: ok 810 # SMARTS matched the SMILES molecule +208: ok 811 # SMARTS matched the SMILES molecule +208: ok 812 # SMARTS matched the SMILES molecule +208: ok 813 # SMARTS matched the SMILES molecule +208: ok 814 # SMARTS matched the SMILES molecule +208: ok 815 # SMARTS matched the SMILES molecule +208: ok 816 # SMARTS matched the SMILES molecule +208: ok 817 # SMARTS matched the SMILES molecule +208: ok 818 # SMARTS matched the SMILES molecule +208: ok 819 # SMARTS matched the SMILES molecule +208: ok 820 # SMARTS matched the SMILES molecule +208: ok 821 # SMARTS matched the SMILES molecule +208: ok 822 # SMARTS matched the SMILES molecule +208: ok 823 # SMARTS matched the SMILES molecule +208: ok 824 # SMARTS matched the SMILES molecule +208: ok 825 # SMARTS matched the SMILES molecule +208: ok 826 # SMARTS matched the SMILES molecule +208: ok 827 # SMARTS matched the SMILES molecule +208: ok 828 # SMARTS matched the SMILES molecule +208: ok 829 # SMARTS matched the SMILES molecule +208: ok 830 # SMARTS matched the SMILES molecule +208: ok 831 # SMARTS matched the SMILES molecule +208: ok 832 # SMARTS matched the SMILES molecule +208: ok 833 # SMARTS matched the SMILES molecule +208: ok 834 # SMARTS matched the SMILES molecule +208: ok 835 # SMARTS matched the SMILES molecule +208: ok 836 # SMARTS matched the SMILES molecule +208: ok 837 # SMARTS matched the SMILES molecule +208: ok 838 # SMARTS matched the SMILES molecule +208: ok 839 # SMARTS matched the SMILES molecule 177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) 177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -138053,13 +138035,104 @@ 177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) 177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw8_a75.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw9_a84.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ywn_lif.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxq_swi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxx_li7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yy4_4na.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yye_196.sdf +208: ok 840 # SMARTS matched the SMILES molecule +208: ok 841 # SMARTS matched the SMILES molecule +208: ok 842 # SMARTS matched the SMILES molecule +208: ok 843 # SMARTS matched the SMILES molecule +208: ok 844 # SMARTS matched the SMILES molecule +208: ok 845 # SMARTS matched the SMILES molecule +208: ok 846 # SMARTS matched the SMILES molecule +208: ok 847 # SMARTS matched the SMILES molecule +208: ok 848 # SMARTS matched the SMILES molecule +208: ok 849 # SMARTS matched the SMILES molecule +208: ok 850 # SMARTS matched the SMILES molecule +208: ok 851 # SMARTS matched the SMILES molecule +208: ok 852 # SMARTS matched the SMILES molecule +208: ok 853 # SMARTS matched the SMILES molecule +208: ok 854 # SMARTS matched the SMILES molecule +208: ok 855 # SMARTS matched the SMILES molecule +208: ok 856 # SMARTS matched the SMILES molecule +208: ok 857 # SMARTS matched the SMILES molecule +208: ok 858 # SMARTS matched the SMILES molecule +208: ok 859 # SMARTS matched the SMILES molecule +208: ok 860 # SMARTS matched the SMILES molecule +208: ok 861 # SMARTS matched the SMILES molecule +208: ok 862 # SMARTS matched the SMILES molecule +208: ok 863 # SMARTS matched the SMILES molecule +208: ok 864 # SMARTS matched the SMILES molecule +208: ok 865 # SMARTS matched the SMILES molecule +208: ok 866 # SMARTS matched the SMILES molecule +208: ok 867 # SMARTS matched the SMILES molecule +208: ok 868 # SMARTS matched the SMILES molecule +208: ok 869 # SMARTS matched the SMILES molecule +208: ok 870 # SMARTS matched the SMILES molecule +208: ok 871 # SMARTS matched the SMILES molecule +208: ok 872 # SMARTS matched the SMILES molecule +208: ok 873 # SMARTS matched the SMILES molecule +208: ok 874 # SMARTS matched the SMILES molecule +208: ok 875 # SMARTS matched the SMILES molecule +208: ok 876 # SMARTS matched the SMILES molecule +208: ok 877 # SMARTS matched the SMILES molecule +208: ok 878 # SMARTS matched the SMILES molecule +208: ok 879 # SMARTS matched the SMILES molecule +208: ok 880 # SMARTS matched the SMILES molecule +208: ok 881 # SMARTS matched the SMILES molecule +208: ok 882 # SMARTS matched the SMILES molecule +208: ok 883 # SMARTS matched the SMILES molecule +208: ok 884 # SMARTS matched the SMILES molecule +208: ok 885 # SMARTS matched the SMILES molecule +208: ok 886 # SMARTS matched the SMILES molecule +208: ok 887 # SMARTS matched the SMILES molecule +208: ok 888 # SMARTS matched the SMILES molecule +208: ok 889 # SMARTS matched the SMILES molecule +208: ok 890 # SMARTS matched the SMILES molecule +208: ok 891 # SMARTS matched the SMILES molecule +208: ok 892 # SMARTS matched the SMILES molecule +208: ok 893 # SMARTS matched the SMILES molecule +208: ok 894 # SMARTS matched the SMILES molecule +208: ok 895 # SMARTS matched the SMILES molecule +208: ok 896 # SMARTS matched the SMILES molecule +208: ok 897 # SMARTS matched the SMILES molecule +208: ok 898 # SMARTS matched the SMILES molecule +208: ok 899 # SMARTS matched the SMILES molecule +208: ok 900 # SMARTS matched the SMILES molecule +208: ok 901 # SMARTS matched the SMILES molecule +208: ok 902 # SMARTS matched the SMILES molecule +208: ok 903 # SMARTS matched the SMILES molecule +208: ok 904 # SMARTS matched the SMILES molecule +208: ok 905 # SMARTS matched the SMILES molecule +208: ok 906 # SMARTS matched the SMILES molecule +208: ok 907 # SMARTS matched the SMILES molecule +208: ok 908 # SMARTS matched the SMILES molecule +208: ok 909 # SMARTS matched the SMILES molecule +208: ok 910 # SMARTS matched the SMILES molecule +208: ok 911 # SMARTS matched the SMILES molecule +208: ok 912 # SMARTS matched the SMILES molecule +208: ok 913 # SMARTS matched the SMILES molecule +208: ok 914 # SMARTS matched the SMILES molecule +208: ok 915 # SMARTS matched the SMILES molecule +208: ok 916 # SMARTS matched the SMILES molecule +208: ok 917 # SMARTS matched the SMILES molecule +208: ok 918 # SMARTS matched the SMILES molecule +208: ok 919 # SMARTS matched the SMILES molecule +208: ok 920 # SMARTS matched the SMILES molecule +208: ok 921 # SMARTS matched the SMILES molecule +208: ok 922 # SMARTS matched the SMILES molecule +208: ok 923 # SMARTS matched the SMILES molecule +208: ok 924 # SMARTS matched the SMILES molecule +208: ok 925 # SMARTS matched the SMILES molecule +208: ok 926 # SMARTS matched the SMILES molecule +208: ok 927 # SMARTS matched the SMILES molecule +208: ok 928 # SMARTS matched the SMILES molecule +208: ok 929 # SMARTS matched the SMILES molecule +208: ok 930 # SMARTS matched the SMILES molecule +208: ok 931 # SMARTS matched the SMILES molecule +208: ok 932 # SMARTS matched the SMILES molecule +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0o_l2g.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0t_l3g.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c12_spm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1a_i5s.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1b_cqp.sdf 177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) 177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) 177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) @@ -138104,63 +138177,22 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) 177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyt_saz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyu_raz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yz3_ska.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yzx_gsf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z11_8mo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2l_1al.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2o_i4p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2p_i3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z3n_3na.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4j_u2p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4o_gl1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4q_d4m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4u_ph9.sdf -178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) -178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) -178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) -178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) -178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) -178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) -178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) -178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) -178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) -178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) -178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) -178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) -178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) -178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) -178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) -178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) -178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) -178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) -178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) -178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) -178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) -178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) -178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) -178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) -178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) -178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) -178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) -178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) -178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) -178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) -178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1z_u2f.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2s_34b.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2w_5cd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3c_com.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3i_iyz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3k_abo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3p_1tp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3q_gtx.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3u_2tp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4f_gil.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4j_gso.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4t_sa8.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4w_gaj.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c58_at3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6c_24i.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6e_hpm.sdf 177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) 177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) 177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) @@ -138206,16 +138238,28 @@ 177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) 177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) 177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4x_slt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z5m_li8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z62_iaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6j_py3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6l_dre.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6p_194.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z71_l17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7j_t4a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7y_aa5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z89_62p.sdf +225: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testexample.py:1: SyntaxWarning: invalid escape sequence '\P' +225: """Example test that uses the OpenBabel Python bindings +225: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:1: SyntaxWarning: invalid escape sequence '\P' +225: """Test OpenBabel Python bindings +225: .. +225: ---------------------------------------------------------------------- +225: Ran 2 tests in 0.001s +225: +225: OK +225: +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6i_dt1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6k_dt2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6l_dt4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c92_tp6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c94_tsf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c97_jcl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9b_pug.sdf +205/229 Test #225: pybindtest_example ............... Passed 0.85 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9d_phr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbo_th2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbr_a80.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbs_r13.sdf 177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) @@ -138261,16 +138305,63 @@ 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8n_1iq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8q_deb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z9g_rrt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zab_urd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zaf_789.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd2_nc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd3_nc4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd4_nc6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd5_nc7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdp_tio.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbv_cgb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc2_5ad.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc7_lum.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccc_lfn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cct_2e1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccu_2d9.sdf +178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) +178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) +178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) +178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) +178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) +178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) +178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) +178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) +178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) +178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) +178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) +178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) +178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) +178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) +178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) +178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) +178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) +178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) +178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) +178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) +178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) +178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) +178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) +178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) +178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) +178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) +178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) +178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) +178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) +178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) +178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) +178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) +178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cdz_23d.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cej_1ah.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cek_n8t.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ceq_gim.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cer_pgi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf8_esh.sdf 177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) 177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) 177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) @@ -138316,11 +138407,78 @@ 177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) 177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) 177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdt_pef.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdu_p3a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zed_pnp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeh_crs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeo_c01.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf9_348.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cfi_zzz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgf_p2n.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgo_fum.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgu_3a3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chm_3p4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chn_ngt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chw_039.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chx_090.sdf +208: ok 933 # SMARTS matched the SMILES molecule +208: ok 934 # SMARTS matched the SMILES molecule +208: ok 935 # SMARTS matched the SMILES molecule +208: ok 936 # SMARTS matched the SMILES molecule +208: ok 937 # SMARTS matched the SMILES molecule +208: ok 938 # SMARTS matched the SMILES molecule +208: ok 939 # SMARTS matched the SMILES molecule +208: ok 940 # SMARTS matched the SMILES molecule +208: ok 941 # SMARTS matched the SMILES molecule +208: ok 942 # SMARTS matched the SMILES molecule +208: ok 943 # SMARTS matched the SMILES molecule +208: ok 944 # SMARTS matched the SMILES molecule +208: ok 945 # SMARTS matched the SMILES molecule +208: ok 946 # SMARTS matched the SMILES molecule +208: ok 947 # SMARTS matched the SMILES molecule +208: ok 948 # SMARTS matched the SMILES molecule +208: ok 949 # SMARTS matched the SMILES molecule +208: ok 950 # SMARTS matched the SMILES molecule +208: ok 951 # SMARTS matched the SMILES molecule +208: ok 952 # SMARTS matched the SMILES molecule +208: ok 953 # SMARTS matched the SMILES molecule +208: ok 954 # SMARTS matched the SMILES molecule +208: ok 955 # SMARTS matched the SMILES molecule +208: ok 956 # SMARTS matched the SMILES molecule +208: ok 957 # SMARTS matched the SMILES molecule +208: ok 958 # SMARTS matched the SMILES molecule +208: ok 959 # SMARTS matched the SMILES molecule +208: ok 960 # SMARTS matched the SMILES molecule +208: ok 961 # SMARTS matched the SMILES molecule +208: ok 962 # SMARTS matched the SMILES molecule +208: ok 963 # SMARTS matched the SMILES molecule +208: ok 964 # SMARTS matched the SMILES molecule +208: ok 965 # SMARTS matched the SMILES molecule +208: ok 966 # SMARTS matched the SMILES molecule +208: ok 967 # SMARTS matched the SMILES molecule +208: ok 968 # SMARTS matched the SMILES molecule +208: ok 969 # SMARTS matched the SMILES molecule +208: ok 970 # SMARTS matched the SMILES molecule +208: ok 971 # SMARTS matched the SMILES molecule +208: ok 972 # SMARTS matched the SMILES molecule +208: ok 973 # SMARTS matched the SMILES molecule +208: ok 974 # SMARTS matched the SMILES molecule +208: ok 975 # SMARTS matched the SMILES molecule +208: ok 976 # SMARTS matched the SMILES molecule +208: ok 977 # SMARTS matched the SMILES molecule +208: ok 978 # SMARTS matched the SMILES molecule +208: ok 979 # SMARTS matched the SMILES molecule +208: ok 980 # SMARTS matched the SMILES molecule +208: ok 981 # SMARTS matched the SMILES molecule +208: ok 982 # SMARTS matched the SMILES molecule +208: ok 983 # SMARTS matched the SMILES molecule +208: ok 984 # SMARTS matched the SMILES molecule +208: ok 985 # SMARTS matched the SMILES molecule +208: ok 986 # SMARTS matched the SMILES molecule +208: ok 987 # SMARTS matched the SMILES molecule +208: ok 988 # SMARTS matched the SMILES molecule +208: ok 989 # SMARTS matched the SMILES molecule +208: ok 990 # SMARTS matched the SMILES molecule +208: ok 991 # SMARTS matched the SMILES molecule +208: ok 992 # SMARTS matched the SMILES molecule +208: ok 993 # SMARTS matched the SMILES molecule +208: ok 994 # SMARTS matched the SMILES molecule +208: 1..994 177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) 177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -138414,6 +138572,7 @@ 177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) 177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +206/229 Test #208: test_smilesmatch_1 ............... Passed 1.10 sec 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) 177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) @@ -138433,30 +138592,398 @@ 177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) 177: ok 38 # gradients 177: 1..38 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zfk_nr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg3_2hi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg7_p20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg8_l98.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg9_l06.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zga_hmk.sdf -205/229 Test #177: test_ffgaff_1 .................... Passed 9.97 sec -test 225 - Start 225: pybindtest_example - -225: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" -225: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -225: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgb_a1e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgc_a2e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgi_382.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgj_p1s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgv_501.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh0_nal.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh6_4af.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zha_r5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zht_hcr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zi5_dr3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zj3_dr2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chz_093.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci0_1cm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci5_hcs.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cib_cm6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cjf_rp4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cji_gsk.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cke_iqu.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ckm_aa7.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cl5_bie.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2clo_f19.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm7_izd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm8_f16.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cma_f20.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmb_f17.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmc_dfm.sdf +207/229 Test #177: test_ffgaff_1 .................... Passed 1.40 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmf_f11.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn0_f25.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn8_dbq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cne_dfj.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnf_f32.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cng_ize.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnh_izb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cni_izf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnv_sss.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2coj_gbn.sdf +61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e49_mh6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4v_2cg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4w_c5a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4x_c5b.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4y_52a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e6f_oxc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e82_im3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e92_m0n.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e94_364.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e98_b29.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e99_b08.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9a_b28.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9c_b75.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9d_b76.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9n_76a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9o_a58.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9p_77a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9u_a25.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9v_85a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea2_f77.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea4_f79.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ec9_24x.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eep_aio.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ef6_mdm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eg7_otd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei1_d1n.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei3_bpy.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei6_d92.sdf +178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) +178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) +178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) +178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) +178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) +178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) +178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) +178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) +178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) +178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) +178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) +178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) +178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) +178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) +178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) +178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) +178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) +178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) +178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) +178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) +178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) +178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) +178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) +178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) +178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) +178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) +178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) +178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) +178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2el9_hss.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2erz_hfs.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2esm_m77.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2est_2z5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etm_7py.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etr_y27.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2euf_lqq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evc_fc3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evd_d10.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evm_fc2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evo_ct0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewb_zed.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewp_txf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewy_dbo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2exc_jnk.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ez8_tdl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ezt_tdm.sdf +178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) +178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) +178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) +178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) +178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) +178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) +178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) +178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) +178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) +178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) +178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) +178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) +178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) +178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) +178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) +178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) +178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) +178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) +178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) +178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) +178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) +178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) +178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) +178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) +178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) +178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) +178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) +178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) +178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) +178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f0y_3mn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f11_iem.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f12_htm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f13_dym.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f17_pyi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f18_gb1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1a_gb2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1b_gb3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1g_gnf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2c_ap9.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2h_xtg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2k_tgg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f34_uba.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f35_ubc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f38_15m.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f3d_amp.sdf +226: ............................................................................................................................................. +226: ---------------------------------------------------------------------- +226: Ran 141 tests in 0.446s +226: +226: OK +226: +208/229 Test #226: pybindtest_obconv_writers ........ Passed 1.07 sec +178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) +178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) +178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) +178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) +178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) +178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) +178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) +178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) +178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) +178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) +178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) +178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) +178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) +178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) +178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) +178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) +178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) +178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) +178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) +178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) +178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) +178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) +178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) +178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) +178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) +178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) +178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) +178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) +178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) +178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) +178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) +178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4b_eha.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4j_vx6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6t_1c2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6v_sk2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6w_un3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6z_un5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f70_un6.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f71_un7.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7e_2ea.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7o_msn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7p_2sk.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7q_aol.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7r_sk3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7x_4ea.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7z_6ea.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f8i_205.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f92_ahd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f94_bfq.sdf +178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) +178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) +178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) +178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) +178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) +178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) +178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) +178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) +178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) +178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) +178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) +178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) +178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) +178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) +178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) +178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) +178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) +178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) +178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) +178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) +178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) +178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) +178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) +178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) +178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) +178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) +178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) +178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) +178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) +178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) +178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f98_ngv.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f99_akv.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f9b_n1h.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2faf_20s.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fb8_215.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fbr_44c.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdc_flq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdu_d1g.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdv_d2g.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdw_d3g.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdy_d4g.sdf +178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) +178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) +178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) +178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) +178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) +178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) +178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) +178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) +178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) +178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) +178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) +178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) +178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) +178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) +178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) +178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) +178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) +178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) +178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) +178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) +178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) +178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) +178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) +178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) +178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) +178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) +178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) +178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) +178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) +178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) +178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) +178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fg6_sn0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fgi_pd1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fhy_a37.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fie_a74.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fim_3dp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fix_870.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) 178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) @@ -138502,58 +139029,40 @@ 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) 178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zjp_dr4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_dqb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_grf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znd_pe9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zne_he2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zng_he4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znh_oc9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znk_f09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znl_de1.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7q_cfb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a85_hoc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8h_4nh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjm_073.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjp_s14.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fky_n2t.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl2_n4t.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl6_n5t.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flb_6nh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flm_6ca.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flr_7nh.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm0_m98.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm5_m99.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmb_lp1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fme_3qc.sdf +219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:1: SyntaxWarning: invalid escape sequence '\P' +219: """Test OpenBabel executables from Python +219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:26: SyntaxWarning: invalid escape sequence '\F' +219: self.smiles = """C methane +219: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +219: self.stdin = io.open(p2cwrite, 'wb', bufsize) +219: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +219: self.stdout = io.open(c2pread, 'rb', bufsize) +219: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +219: self.stderr = io.open(errread, 'rb', bufsize) +219: . +219: ---------------------------------------------------------------------- +219: Ran 1 test in 1.158s +219: +219: OK +219: +209/229 Test #219: pytest_unique .................... Passed 1.39 sec +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmn_4hf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2foy_b30.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpc_scg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpt_ilb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpv_ilc.sdf 178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) 178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) 178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) @@ -138599,10 +139108,35 @@ 178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) 178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) 178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxl_2al.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxs_rda.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxu_bid.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fyv_w72.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzc_eop.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzg_eob.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzi_dh3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzk_eoz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g01_73q.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0e_cgq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0g_sp0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0h_sp3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1a_5hg.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) 178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) @@ -138648,55 +139182,33 @@ 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) 178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa3_ap0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aaq_aup.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab2_snl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab6_gsm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab8_mtp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abi_1ca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abj_cbc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2acl_l05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ada_hpr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2adu_r20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aei_03r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2af9_dao.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afu_bgt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afx_1bn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_ch5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_lp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag6_4bf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agd_udh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agv_bhq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agw_tss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ahg_ucd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai1_p1g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai2_p1d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai3_p2g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai8_sb7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aia_sb8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aie_sb9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aio_mx1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2air_al0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aix_u1k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aj8_sc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2akw_200.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2al5_fwd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2alw_mnm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2amb_17h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an3_ctl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an4_otr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an5_ttl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ank_n12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anm_cdo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ano_817.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anq_c1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aob_s1s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aot_2pm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aou_cqa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_4di.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_c2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aow_tha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aq7_tl5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1m_4hg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1n_1ig.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1o_2ig.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1q_n9h.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1r_3ig.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1s_4ig.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1y_5ig.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g20_l1a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g21_l1b.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g22_6ig.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g24_7ig.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g27_4lg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g28_tdk.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g2h_p16.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5n_23m.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5v_22m.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g6p_hm2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_hnt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_sam.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g71_fts.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g78_rea.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7m_an0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7y_mo9.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8n_f83.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8r_n3e.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8t_mi2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8x_dtt.sdf 178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) 178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) 178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) @@ -138746,8 +139258,17 @@ 178: ---------------------------------------------------------------------------------------- 178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) 178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aqb_tl6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asm_rga.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g97_dgb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g9x_nu5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ga2_a19.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gbi_xih.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc0_pan.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc3_m6p.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc8_885.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gcq_doi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gd8_po1.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gdo_12c.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2get_cok.sdf 178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) 178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) 178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) @@ -138792,6 +139313,11 @@ 178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) 178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) 178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfj_vi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfk_vii.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfx_pmn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg0_u11.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg2_u12.sdf 178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) 178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) 178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) @@ -138837,6 +139363,29 @@ 178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg3_u13.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg5_u19.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg7_u14.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg8_u15.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg9_u16.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggb_u17.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggx_npj.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gh6_cf3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghg_a53.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghl_lib.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghm_lic.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giq_nn2.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gir_nn3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giu_fbr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gj4_2th.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glm_scb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glp_bde.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm1_2az.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm9_3th.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gms_p0p.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmv_un8.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmx_877.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gnh_h52.sdf 178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) 178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) 178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) @@ -138881,8 +139430,6 @@ 178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) 178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) 178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aso_spx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asp_rgc.sdf 178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) 178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -138928,6 +139475,32 @@ 178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) 178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2go4_tux.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gpp_1ba.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqn_blp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqx_5cl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_cak.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_exo.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2grx_fci.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gsq_gbi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gst_gps.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtb_azp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gte_va.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtk_208.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtm_lid.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtn_lie.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu5_nlp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu8_796.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv6_730.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv7_672.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvd_128.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvv_di9.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvz_ona.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gwc_bsc.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyi_hya.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyw_obi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz7_d3f.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz8_f3f.sdf 178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) 178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) 178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) @@ -139021,10 +139594,17 @@ 178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) 178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) 178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ath_3ea.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ati_ihu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ato_myq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2awh_vca.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h02_2un.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h03_3un.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h04_4un.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0j_urn.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0t_tem.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h26_6pl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h2i_zpg.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3e_6pr.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3w_hc5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h44_7ca.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4g_694.sdf 178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) 178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) 178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) @@ -139204,6 +139784,17 @@ 178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) 178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) 178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4i_lbt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4k_509.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h55_dz8.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h59_3od.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h5l_3dd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h79_t3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7j_p15.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7r_1mz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8h_h8h.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8m_nei.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h96_893.sdf 178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) 178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) 178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) @@ -139342,6 +139933,13 @@ 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9i_ead.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9y_naf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha6_sck.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_bch.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_etm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hai_pfi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ham_c33.sdf 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) @@ -139386,6 +139984,25 @@ 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2har_occ.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2has_c3o.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb1_512.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb3_grl.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb7_o1c.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb8_mvd.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb9_l13.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hbh_xe4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hch_n5a.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hck_que.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdq_c21.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdr_4a3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hds_4mb.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdu_f12.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfk_e4h.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfp_nsi.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hg1_n5o.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hgz_pbf.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hha_3tp.sdf 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) @@ -139431,6 +140048,17 @@ 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhn_gnq.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhw_23t.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hiw_7mp.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hj4_pnz.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hjb_pzm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hk5_1bm.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hlv_lik.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hml_pey.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmm_an3.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmo_3nt.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmp_211.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) @@ -139480,6 +140108,11 @@ 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hnz_pc0.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hog_710.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp1_ea5.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp2_ke4.sdf +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hpa_pt3.sdf 178: ---------------------------------------------------------------------------------------- 178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) 178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) @@ -139591,1470 +140224,73 @@ 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02) 178: bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03) -178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) -178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) -178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) -178: bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03) -178: angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01) -178: torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00) -178: vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01) -178: bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01) -178: angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00) -178: torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00) -178: vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00) -178: bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02) -178: angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00) -178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) -178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) -178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) -178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) -178: torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00) -178: vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00) -178: bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) -178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) -178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) -178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) -178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) -178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) -178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) -178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) -178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) -178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) -178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) -178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) -178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) -178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) -178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) -178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) -178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) -178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) -178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) -178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) -178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) -178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) -178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) -178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) -178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) -178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) -178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) -178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) -178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) -178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) -178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) -178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) -178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) -178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) -178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) -178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) -178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) -178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) -178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) -178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) -178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) -178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) -178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) -178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) -178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) -178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) -178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) -178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) -178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) -178: ok 30 # gradients -178: ok 31 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) -178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) -178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) -178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) -178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) -178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) -178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) -178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) -178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) -178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) -178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) -178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) -178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) -178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) -178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) -178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) -178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) -178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) -178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) -178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) -178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) -178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) -178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) -178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) -178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) -178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) -178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) -178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) -178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) -178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) -178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) -178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) -178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) -178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) -178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) -178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) -178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) -178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) -178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) -178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) -178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) -178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) -178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) -178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) -178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) -178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) -178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) -178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) -178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) -178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) -178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) -178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) -178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) -178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) -178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) -178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) -178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) -178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) -178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) -178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) -178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) -178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) -178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) -178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) -178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) -178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) -178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) -178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) -178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) -178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) -178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) -178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) -178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) -178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) -178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) -178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) -178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) -178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) -178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) -178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) -178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) -178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) -178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) -178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) -178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax7_fhm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax9_bhm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay1_ahc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay2_cxp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay3_mpp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay4_ppt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay6_3ib.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay7_clt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay8_4tb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay9_5pv.sdf -178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) -178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) -178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) -178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) -178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) -178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) -178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) -178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) -178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) -178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) -178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) -178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) -178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) -178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) -178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) -178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) -178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) -178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) -178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) -178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) -178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) -178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) -178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) -178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) -178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) -178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) -178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) -178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) -178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) -178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) -178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) -178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) -178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) -178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) -178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayp_43a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayw_ono.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2az5_307.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azr_982.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azz_tch.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) -178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) -178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) -178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) -178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) -178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) -178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) -178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) -178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) -178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) -178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) -178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) -178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) -178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) -178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) -178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) -178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) -178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) -178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) -178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) -178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) -178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) -178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) -178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) -178: ok 32 # gradients -178: ok 33 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) -178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) -178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) -178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) -178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) -178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) -178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) -178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) -178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) -178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) -178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) -178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) -178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) -178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) -178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) -178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) -178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) -178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) -178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) -178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) -178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) -178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) -178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) -178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) -178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) -178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) -178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) -178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) -178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) -178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) -178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) -178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) -178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) -178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) -178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) -178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) -178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) -178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) -178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b00_gch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b03_tud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b07_598.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0m_201.sdf -178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) -178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) -178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) -178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) -178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) -178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) -178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) -178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) -178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) -178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) -178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) -178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) -178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) -178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) -178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) -178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) -178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) -178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) -178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) -178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) -178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) -178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) -178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) -178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) -178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) -178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) -178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) -178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) -178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) -178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) -178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) -178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) -178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) -178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) -178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) -178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) -178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) -178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) -178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) -178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) -178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) -178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) -178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) -178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) -178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) -178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) -178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) -178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) -178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) -178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) -178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) -178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) -178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) -178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) -178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) -178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) -178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) -178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) -178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) -178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) -178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) -178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) -178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) -178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) -178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) -178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) -178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) -178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) -178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0q_nmy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1g_13a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1i_93a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1p_aiz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b37_8ps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b4b_b33.sdf -178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) -178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) -178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) -178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) -178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) -178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) -178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) -178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) -178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) -178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 34 # gradients -178: ok 35 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) -178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) -178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) -178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) -178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) -178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) -178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) -178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) -178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) -178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) -178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) -178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) -178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) -178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) -178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) -178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) -178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b52_d42.sdf -178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) -178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) -178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) -178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) -178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) -178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) -178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) -178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) -178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) -178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) -178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) -178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) -178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) -178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) -178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) -178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) -178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) -178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) -178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) -178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) -178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) -178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) -178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) -178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) -178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) -178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) -178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) -178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) -178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) -178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) -178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) -178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) -178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) -178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) -178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) -178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) -178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) -178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) -178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) -178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) -178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) -178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) -178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) -178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) -178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) -178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) -178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) -178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) -178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) -178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) -178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) -178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) -178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) -178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) -178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) -178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) -178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) -178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) -178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) -178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) -178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) -178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) -178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) -178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) -178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) -178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) -178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) -178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) -178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) -178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) -178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) -178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) -178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) -178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) -178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) -178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) -178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) -178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) -178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) -178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) -178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) -178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) -178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) -178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) -178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) -178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) -178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) -178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) -178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) -178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) -178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) -178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) -178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) -178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) -178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) -178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) -178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) -178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b53_d23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b54_d05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b55_d31.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b6a_t50.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b77_3ca.sdf -178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) -178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) -178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) -178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) -178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) -178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) -178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) -178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) -178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) -178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) -178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) -178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) -178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) -178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) -178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) -178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) -178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) -178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) -178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) -178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) -178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) -178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) -178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) -178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) -178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) -178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) -178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) -178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) -178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) -178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) -178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7d_c1b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7p_pht.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b8o_0gj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b99_rdl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2baj_1pp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bal_pqa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ban_357.sdf -178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) -178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) -178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) -178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) -178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) -178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) -178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) -178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) -178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) -178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) -178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) -178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) -178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) -178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) -178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) -178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) -178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) -178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) -178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) -178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) -178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) -178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) -178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) -178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) -178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) -178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) -178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) -178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) -178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) -178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) -178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) -178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) -178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) -178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) -178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) -178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) -178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) -178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) -178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) -178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) -178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) -178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) -178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) -178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) -178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) -178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) -178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) -178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) -178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) -178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) -178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) -178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) -178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) -178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) -178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) -178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) -178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) -178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) -178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) -178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) -178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) -178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) -178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) -178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bb7_qms.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bbf_344.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdf_24a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdj_het.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdm_tmi.sdf -178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) -178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) -178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) -178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) -178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) -178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) -178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) -178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) -178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) -178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) -178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) -178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) -178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) -178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) -178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) -178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) -178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) -178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) -178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) -178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) -178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) -178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) -178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) -178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) -178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) -178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdy_unb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2be2_r22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bed_736.sdf -178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) -178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) -178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) -178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) -178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) -178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) -178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) -178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) -178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) -178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) -178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) -178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) -178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) -178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) -178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) -178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) -178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) -178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) -178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) -178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) -178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) -178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) -178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) -178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) -178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) -178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) -178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) -178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) -178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 36 # gradients -178: 1..36 -206/229 Test #178: test_ffghemical_1 ................ Passed 11.75 sec -test 226 - Start 226: pybindtest_obconv_writers - -226: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" -226: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -226: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bel_cbo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bet_dez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bev_thy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bew_thw.sdf -226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bfc_tzd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bgd_t1d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bge_t2d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhh_ryu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_c10.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_sft.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhj_fc1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhw_lux.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2biw_3on.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bjm_anf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bju_ih4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bkt_rpf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bl2_umq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2blc_cp7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bm2_pm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmc_mpy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmg_i1h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bml_xed.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bok_784.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq6_iib.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq7_iid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqv_a1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqw_iie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br1_pfp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br6_hsl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brb_pfq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bre_kj2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brg_dfy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brh_dfw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brm_dfz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brn_df1.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc7_lum.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccc_lfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cct_2e1.sdf -220: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testkekule.py:1: SyntaxWarning: invalid escape sequence '\P' -220: """Test OpenBabel executables from Python -220: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -220: self.stdin = io.open(p2cwrite, 'wb', bufsize) -220: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -220: self.stdout = io.open(c2pread, 'rb', bufsize) -220: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -220: self.stderr = io.open(errread, 'rb', bufsize) -220: ... -220: ---------------------------------------------------------------------- -220: Ran 3 tests in 5.053s -220: -220: OK -220: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccu_2d9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cdz_23d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cej_1ah.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cek_n8t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ceq_gim.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cer_pgi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf8_esh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf9_348.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cfi_zzz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgf_p2n.sdf -207/229 Test #220: pytest_kekule .................... Passed 5.54 sec -test 227 - Start 227: pybindtest_cdjsonformat - -227: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" -227: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -227: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgo_fum.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgu_3a3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chm_3p4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chn_ngt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chw_039.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chx_090.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chz_093.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci0_1cm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci5_hcs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cib_cm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cjf_rp4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cji_gsk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cke_iqu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ckm_aa7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cl5_bie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2clo_f19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm7_izd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm8_f16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cma_f20.sdf -227: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -225: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testexample.py:1: SyntaxWarning: invalid escape sequence '\P' -225: """Example test that uses the OpenBabel Python bindings -225: .. -225: ---------------------------------------------------------------------- -225: Ran 2 tests in 0.023s -225: -225: OK -225: -208/229 Test #225: pybindtest_example ............... Passed 2.49 sec -test 228 - Start 228: pybindtest_pcjsonformat - -228: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" -228: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -228: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmb_f17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmc_dfm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmf_f11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn0_f25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn8_dbq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cne_dfj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnf_f32.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cng_ize.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnh_izb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cni_izf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnv_sss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2coj_gbn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2csn_cki.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cvd_hql.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxp_a5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxq_s6p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cy6_tre.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d0e_nq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1j_d01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1o_fa4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1r_olu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2g_dzz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2h_tzz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3a_p3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3u_cct.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3z_fih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d41_snh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d60_l35.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dap_api.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dcm_ga0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de3_obp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de4_bps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dio_eod.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkc_16g.sdf -209/229 Test #64: test_lssr_2 ...................... Passed 15.98 sec -test 229 - Start 229: pybindtest_roundtrip - -229: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" -229: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -229: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkd_ng1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dln_phy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dm5_odi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2doo_c4h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dq0_ssa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ds1_1cd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dua_oxl.sdf -61: 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CalcCanonicalLabels -27: maximum time exceeded... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2grx_fci.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gsq_gbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gst_gps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtb_azp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gte_va.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtk_208.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtm_lid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtn_lie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu5_nlp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu8_796.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4g_694.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4i_lbt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4k_509.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h55_dz8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h59_3od.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h5l_3dd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h79_t3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7j_p15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7r_1mz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8h_h8h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8m_nei.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h96_893.sdf -216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testsmartssym.py:1: SyntaxWarning: invalid escape sequence '\P' -216: """Test OpenBabel executables from Python -216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' -216: """Test OpenBabel executables from Python -216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' -216: pat = "(-?\d.*) molecule(?:s?) converted" -216: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stdin = io.open(p2cwrite, 'wb', bufsize) -216: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stdout = io.open(c2pread, 'rb', bufsize) -216: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stderr = io.open(errread, 'rb', bufsize) -216: .... -216: ---------------------------------------------------------------------- -216: Ran 4 tests in 9.666s -216: -216: OK -216: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9i_ead.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9y_naf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha6_sck.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_bch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_etm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hai_pfi.sdf -212/229 Test #216: pytest_smartssym ................. Passed 10.31 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ham_c33.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2har_occ.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2has_c3o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb1_512.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb3_grl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb7_o1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb8_mvd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb9_l13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hbh_xe4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hch_n5a.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmp_211.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hnz_pc0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hog_710.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp1_ea5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp2_ke4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hpa_pt3.sdf +178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) +178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) +178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) +178: bond ( 1.245, 49.479, 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(-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) +178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) +178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) +178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) +178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) +178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) +178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) +178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) +178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) +178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) +178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) +178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) +178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) +178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) +178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) +178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) +178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) +178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) +178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) +178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) +178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) +178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) +178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) +178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) +178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) +178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) +178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) +178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) +178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) +178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) +178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) +178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) +178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) +178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hs3_fgr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2htu_bcz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hu6_37a.sdf @@ -141073,15 +140309,198 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxt_ehm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxu_lfc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxz_h7j.sdf +178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) +178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) +178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) +178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) +178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) +178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) +178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) +178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) +178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) +178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) +178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) +178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) +178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) +178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) +178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) +178: ok 30 # gradients +178: ok 31 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) +178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) +178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) +178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) +178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) +178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) +178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) +178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) +178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) +178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) +178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) +178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) +178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) +178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) +178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) +178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) +178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy0_306.sdf +178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) +178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) +178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) +178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) +178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) +178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) +178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) +178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) +178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) +178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) +178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) +178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) +178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) +178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) +178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) +178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) +178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) +178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) +178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) +178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) +178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) +178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) +178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) +178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) +178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) +178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) +178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) +178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) +178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) +178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) +178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) +178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) +178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) +178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) +178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) +178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy8_1st.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hz0_gin.sdf +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) +178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) +178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) +178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) +178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) +178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) +178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) +178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) +178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) +178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) +178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) +178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) +178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) +178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) +178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) +178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) +178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) +178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) +178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) +178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) +178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) +178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) +178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) +178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) +178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) +178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) +178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) +178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) +178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) +178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) +178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) +178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) +178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) +178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzi_jin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzn_kin.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzy_dhj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0e_pds.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0g_i0g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0v_6c3.sdf +178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) +178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) +178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) +178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) +178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) +178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) +178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) +178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) +178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) +178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) +178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) +178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) +178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) +178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) +178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) +178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) +178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) +178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) +178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) +178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) +178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) +178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) +178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) +178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) +178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) +178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) +178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) +178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) +178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) +178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) +178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) +178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) +178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) +178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) +178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1m_5cn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1r_vxr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2b_cc5.sdf @@ -141094,7 +140513,100 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i47_kgy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4d_qfi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4g_ua1.sdf +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) +178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) +178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) +178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) +178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) +178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) +178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) +178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) +178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) +178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) +178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) +178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) +178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) +178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) +178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) +178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) +178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) +178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) +178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) +178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) +178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) +178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) +178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) +178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) +178: ok 32 # gradients +178: ok 33 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) +178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) +178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) +178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) +178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) +178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) +178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) +178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) +178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4j_drj.sdf +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) +178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) +178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) +178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) +178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) +178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) +178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) +178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) +178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) +178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) +178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) +178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) +178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) +178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) +178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) +178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) +178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) +178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) +178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) +178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) +178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) +178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) +178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) +178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) +178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) +178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) +178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) +178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) +178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) +178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) +178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) +178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) +178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4m_psd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4n_5ca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4q_ua4.sdf @@ -141105,8 +140617,98 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5x_ua5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g1r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g2r.sdf +178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) +178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) +178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) +178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) +178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) +178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) +178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) +178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) +178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) +178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) +178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) +178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) +178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) +178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) +178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) +178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) +178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) +178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) +178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) +178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) +178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) +178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) +178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) +178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) +178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) +178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) +178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) +178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) +178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) +178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) +178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) +178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) +178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) +178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) +178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) +178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) +178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) +178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) +178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6a_5i5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6b_89i.sdf +178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) +178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) +178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) +178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) +178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) +178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) +178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) +178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) +178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) +178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) +178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) +178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) +178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) +178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) +178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) +178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) +178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) +178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) +178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) +178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) +178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) +178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) +178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) +178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) +178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) +178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) +178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) +178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) +178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) +178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) +178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) +178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6k_ea2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i7d_dur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i80_g1l.sdf @@ -141129,6 +140731,54 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikh_lit.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iki_388.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikj_393.sdf +178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) +178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) +178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) +178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) +178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) +178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) +178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) +178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) +178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) +178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) +178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 34 # gradients +178: ok 35 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) +178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) +178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) +178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) +178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) +178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) +178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) +178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) +178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) +178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) +178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) +178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) +178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) +178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) +178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) +178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) +178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iku_liy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2il2_lix.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilp_gb5.sdf @@ -141163,6 +140813,51 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivu_zd6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iw6_qq2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwe_2ih.sdf +178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) +178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) +178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) +178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) +178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) +178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) +178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) +178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) +178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) +178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) +178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) +178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) +178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) +178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) +178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) +178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) +178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) +178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) +178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) +178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) +178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) +178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) +178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) +178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) +178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) +178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) +178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) +178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) +178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) +178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) +178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) +178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwi_hb1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iws_np4.sdf @@ -141190,6 +140885,50 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_pca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_rgp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j62_gsz.sdf +178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) +178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) +178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) +178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) +178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) +178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) +178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) +178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) +178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) +178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) +178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) +178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) +178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) +178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) +178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) +178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) +178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) +178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) +178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) +178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) +178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) +178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) +178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) +178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) +178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) +178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) +178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) +178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) +178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) +178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) +178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) +178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) +178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) +178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) +178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) +178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j6m_aee.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j75_noy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7c_ide.sdf @@ -141216,6 +140955,50 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc0_699.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc1_698.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc6_qpp.sdf +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) +178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) +178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) +178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) +178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) +178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) +178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) +178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) +178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) +178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) +178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) +178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) +178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) +178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) +178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) +178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) +178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) +178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) +178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) +178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) +178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) +178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) +178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) +178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) +178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) +178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) +178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) +178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) +178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) +178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) +178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcs_ttp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcv_ndp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jdr_l20.sdf @@ -141231,6 +141014,51 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jg3_ba2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jgi_ae3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jhg_ibo.sdf +178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) +178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) +178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) +178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) +178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) +178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) +178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) +178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) +178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) +178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) +178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) +178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) +178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) +178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) +178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) +178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) +178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) +178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) +178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) +178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) +178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) +178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) +178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) +178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) +178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) +178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) +178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) +178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) +178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) +178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) +178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji6_oxk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji7_oxt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji8_fyn.sdf @@ -141246,6 +141074,51 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkh_bi7.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkl_brx.sdf +178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) +178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) +178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) +178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) +178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) +178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) +178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) +178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) +178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) +178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) +178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) +178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) +178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) +178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) +178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) +178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) +178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) +178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) +178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) +178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) +178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) +178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) +178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) +178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) +178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) +178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) +178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) +178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) +178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkm_bii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jko_bij.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkq_vg8.sdf @@ -141266,6 +141139,50 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnj_225.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnl_erd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no3_859.sdf +178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) +178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) +178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) +178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) +178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) +178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) +178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) +178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) +178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) +178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) +178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) +178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) +178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) +178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) +178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) +178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) +178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) +178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) +178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) +178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) +178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) +178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) +178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) +178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) +178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) +178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) +178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) +178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) +178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) +178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) +178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) +178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) +178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) +178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) +178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) +178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no6_etv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no7_ldc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no9_ltt.sdf @@ -141281,6 +141198,157 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nsd_4pi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nt7_902.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nta_521.sdf +223: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:1: SyntaxWarning: invalid escape sequence '\P' +223: """Test OpenBabel Python bindings +223: ...============================== +223: *** Open Babel Warning in WriteMolecule +223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. +223: ....============================== +223: *** Open Babel Warning in ParseSmiles +223: Too many greater-than signs in SMILES string +223: +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Too many greater-than signs in SMILES string +223: +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Too many greater-than signs in SMILES string +223: +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). +223: ..============================== +223: *** Open Babel Warning in IsValid +223: The molecule is not marked as a reaction. Use SetIsReaction(). +223: ============================== +223: *** Open Babel Warning in IsValid +223: Reaction roles should be in the range 0 to 3 inclusive. +223: ============================== +223: *** Open Babel Warning in IsValid +223: Reaction component Ids should all be non-zero positive integers. +223: ============================== +223: *** Open Babel Warning in IsValid +223: The molecule contains an atom that is missing a reaction component Id. Use SetComponentId(). +223: ============================== +223: *** Open Babel Warning in IsValid +223: A reaction component Id has been stored using a data type that is not an OBPairInteger. +223: ============================== +223: *** Open Babel Warning in IsValid +223: The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value. +223: ============================== +223: *** Open Babel Warning in IsValid +223: The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role. +223: ...........============================== +223: *** Open Babel Warning in ReadMolecule +223: WARNING: Problem interpreting the valence field of an atom +223: The valence field specifies a valence 0 that is +223: less than the observed explicit valence 1. +223: +223: .============================== +223: *** Open Babel Warning in WriteMolecule +223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. +223: ..........============================== +223: *** Open Babel Error in ParseComplex +223: SMILES string contains a character '#' which is invalid +223: ============================== +223: *** Open Babel Error in ParseComplex +223: Element number must be <= 255) +223: ============================== +223: *** Open Babel Error in ParseComplex +223: SMILES string contains a character '#' which is invalid +223: ..============================== +223: *** Open Babel Warning in ParseRingBond +223: Warning: Tetrahedral stereo specified for atom with more than 4 connections. +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Failed to kekulize aromatic SMILES +223: +223: ....============================== +223: *** Open Babel Error in ParseSimple +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Error in ParseSimple +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Error in ParseComplex +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Error in ParseComplex +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: The atom class following : must be a number +223: ============================== +223: *** Open Babel Error in ParseSimple +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Warning in ParseRingBond +223: Two digits expected after % +223: ============================== +223: *** Open Babel Warning in ParseRingBond +223: Matching close parenthesis not found for ring closure number +223: ============================== +223: *** Open Babel Error in ParseSimple +223: SMILES string contains a character ',' which is invalid +223: ..........============================== +223: *** Open Babel Warning in ParseComplex +223: Charge can only be specified once +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: Charge can only be specified once +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: Charge can only be specified once +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: Charge can only be specified once +223: ...============================== +223: *** Open Babel Warning in ReadMolecule +223: Ignoring mass difference field for explicit hydrogen isotope. +223: 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 +223: ============================== +223: *** Open Babel Warning in ReadMolecule +223: Ignoring mass difference field for explicit hydrogen isotope. +223: 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0 +223: ============================== +223: *** Open Babel Warning in ReadMolecule +223: Invalid value for mass difference. It should be between -3 and 4. +223: 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0 +223: ============================== +223: *** Open Babel Warning in ReadMolecule +223: Invalid value for mass difference. It should be between -3 and 4. +223: 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0 +223: ..============================== +223: *** Open Babel Warning in WriteMolecule +223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. +223: ...============================== +223: *** Open Babel Warning in GetSmilesElement +223: Isotope value larger than 9999. Ignoring value. +223: ..============================== +223: *** Open Babel Warning in ParseComplex +223: Square planar stereochemistry must be one of SP1, SP2 or SP3 +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: Square planar stereochemistry must be one of SP1, SP2 or SP3 +223: ============================== +223: *** Open Babel Warning in InsertSquarePlanarRef +223: Warning: Square planar stereo specified for atom with more than 4 connections. +223: ============================== +223: *** Open Babel Warning in InsertSquarePlanarRef +223: Warning: Square planar stereo specified for atom with more than 4 connections. +223: ..... +223: ---------------------------------------------------------------------- +223: Ran 62 tests in 1.049s +223: +223: OK +223: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ntj_p1h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nuv_2tn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nv7_555.sdf @@ -141288,6 +141356,52 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nvd_itb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nw4_8nh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nww_tb1.sdf +210/229 Test #223: pybindtest_bindings .............. Passed 1.98 sec +178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) +178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) +178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) +178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) +178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) +178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) +178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) +178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) +178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) +178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) +178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) +178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) +178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) +178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) +178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) +178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) +178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) +178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) +178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) +178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) +178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) +178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) +178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) +178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) +178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) +178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nx3_1nt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nz5_226.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0e_s3p.sdf @@ -141295,6 +141409,50 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0z_eps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2c_g6q.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2u_738.sdf +178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) +178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) +178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) +178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) +178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) +178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) +178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) +178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) +178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) +178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) +178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) +178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) +178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) +178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) +178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) +178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) +178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) +178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) +178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) +178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) +178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) +178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) +178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) +178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) +178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) +178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) +178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) +178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) +178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 36 # gradients +178: 1..36 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3q_cxr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3t_cgr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3u_ngd.sdf @@ -141303,6 +141461,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o4r_vd5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o51_fru.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o5d_vr1.sdf +211/229 Test #178: test_ffghemical_1 ................ Passed 2.51 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o5k_hbm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o65_myf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o7n_2o7.sdf @@ -141546,162 +141705,10 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi1_mz4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi3_mz5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi4_mz6.sdf -223: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:1: SyntaxWarning: invalid escape sequence '\P' -223: """Test OpenBabel Python bindings -223: ...============================== -223: *** Open Babel Warning in WriteMolecule -223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -223: ....============================== -223: *** Open Babel Warning in ParseSmiles -223: Too many greater-than signs in SMILES string -223: -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Too many greater-than signs in SMILES string -223: -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Too many greater-than signs in SMILES string -223: -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). -223: ..============================== -223: *** Open Babel Warning in IsValid -223: The molecule is not marked as a reaction. Use SetIsReaction(). -223: ============================== -223: *** Open Babel Warning in IsValid -223: Reaction roles should be in the range 0 to 3 inclusive. -223: ============================== -223: *** Open Babel Warning in IsValid -223: Reaction component Ids should all be non-zero positive integers. -223: ============================== -223: *** Open Babel Warning in IsValid -223: The molecule contains an atom that is missing a reaction component Id. Use SetComponentId(). -223: ============================== -223: *** Open Babel Warning in IsValid -223: A reaction component Id has been stored using a data type that is not an OBPairInteger. -223: ============================== -223: *** Open Babel Warning in IsValid -223: The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value. -223: ============================== -223: *** Open Babel Warning in IsValid -223: The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role. -223: ...........============================== -223: *** Open Babel Warning in ReadMolecule -223: WARNING: Problem interpreting the valence field of an atom -223: The valence field specifies a valence 0 that is -223: less than the observed explicit valence 1. -223: -223: .============================== -223: *** Open Babel Warning in WriteMolecule -223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -223: ..........============================== -223: *** Open Babel Error in ParseComplex -223: SMILES string contains a character '#' which is invalid -223: ============================== -223: *** Open Babel Error in ParseComplex -223: Element number must be <= 255) -223: ============================== -223: *** Open Babel Error in ParseComplex -223: SMILES string contains a character '#' which is invalid -223: ..============================== -223: *** Open Babel Warning in ParseRingBond -223: Warning: Tetrahedral stereo specified for atom with more than 4 connections. -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Failed to kekulize aromatic SMILES -223: -223: ....============================== -223: *** Open Babel Error in ParseSimple -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Error in ParseSimple -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Error in ParseComplex -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Error in ParseComplex -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: The atom class following : must be a number -223: ============================== -223: *** Open Babel Error in ParseSimple -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Warning in ParseRingBond -223: Two digits expected after % -223: ============================== -223: *** Open Babel Warning in ParseRingBond -223: Matching close parenthesis not found for ring closure number -223: ============================== -223: *** Open Babel Error in ParseSimple -223: SMILES string contains a character ',' which is invalid -223: ..........============================== -223: *** Open Babel Warning in ParseComplex -223: Charge can only be specified once -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: Charge can only be specified once -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: Charge can only be specified once -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: Charge can only be specified once -223: ...============================== -223: *** Open Babel Warning in ReadMolecule -223: Ignoring mass difference field for explicit hydrogen isotope. -223: 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 -223: ============================== -223: *** Open Babel Warning in ReadMolecule -223: Ignoring mass difference field for explicit hydrogen isotope. -223: 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0 -223: ============================== -223: *** Open Babel Warning in ReadMolecule -223: Invalid value for mass difference. It should be between -3 and 4. -223: 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0 -223: ============================== -223: *** Open Babel Warning in ReadMolecule -223: Invalid value for mass difference. It should be between -3 and 4. -223: 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0 -223: ..============================== -223: *** Open Babel Warning in WriteMolecule -223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -223: ...============================== -223: *** Open Babel Warning in GetSmilesElement -223: Isotope value larger than 9999. Ignoring value. -223: ..============================== -223: *** Open Babel Warning in ParseComplex -223: Square planar stereochemistry must be one of SP1, SP2 or SP3 -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: Square planar stereochemistry must be one of SP1, SP2 or SP3 -223: ============================== -223: *** Open Babel Warning in InsertSquarePlanarRef -223: Warning: Square planar stereo specified for atom with more than 4 connections. -223: ============================== -223: *** Open Babel Warning in InsertSquarePlanarRef -223: Warning: Square planar stereo specified for atom with more than 4 connections. -223: ..... -223: ---------------------------------------------------------------------- -223: Ran 62 tests in 7.237s -223: -223: OK -223: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi5_mz7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi6_mz8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi7_mz9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qia_u20.sdf -213/229 Test #223: pybindtest_bindings .............. Passed 10.15 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qie_8cs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qiq_cyv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qiv_u21.sdf @@ -142120,8 +142127,27 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0w_x0w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0y_x0t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x15_x15.sdf +220: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testkekule.py:1: SyntaxWarning: invalid escape sequence '\P' +220: """Test OpenBabel executables from Python +220: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' +220: """Test OpenBabel executables from Python +220: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' +220: pat = "(-?\d.*) molecule(?:s?) converted" +220: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +220: self.stdin = io.open(p2cwrite, 'wb', bufsize) +220: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +220: self.stdout = io.open(c2pread, 'rb', bufsize) +220: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +220: self.stderr = io.open(errread, 'rb', bufsize) +220: ... +220: ---------------------------------------------------------------------- +220: Ran 3 tests in 2.986s +220: +220: OK +220: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1e_x1e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1h_x1h.sdf +212/229 Test #220: pytest_kekule .................... Passed 3.16 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2k_x2k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2l_x2l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2m_x2m.sdf @@ -142732,6 +142758,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cmp_eb4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cn8_spd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cnp_sp7.sdf +213/229 Test #64: test_lssr_2 ...................... Passed 4.89 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cns_sp8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cnt_sp9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3co9_3ms.sdf @@ -143163,15 +143190,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr5_i4a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fra_i2h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frb_top.sdf -222: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testRInChI.py:1: SyntaxWarning: invalid escape sequence '\P' -222: """Test OpenBabel executables from Python -222: .. -222: ---------------------------------------------------------------------- -222: Ran 2 tests in 14.823s -222: -222: OK -222: -214/229 Test #222: pytest_RInChI .................... Passed 16.69 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frc_0hg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frg_sk4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frj_a49.sdf @@ -143780,11 +143798,26 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kzn_aor.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l08_zig.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0e_g58.sdf +216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testsmartssym.py:1: SyntaxWarning: invalid escape sequence '\P' +216: """Test OpenBabel executables from Python +216: /usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +216: self.stdin = io.open(p2cwrite, 'wb', bufsize) +216: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +216: self.stdout = io.open(c2pread, 'rb', bufsize) +216: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +216: self.stderr = io.open(errread, 'rb', bufsize) +216: .... +216: ---------------------------------------------------------------------- +216: Ran 4 tests in 4.830s +216: +216: OK +216: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0f_cyc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0j_hc9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0k_6au.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0l_hc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0n_s5p.sdf +214/229 Test #216: pytest_smartssym ................. Passed 5.18 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0t_z94.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0v_724.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l13_jzw.sdf @@ -143905,6 +143938,14 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m0w_p77.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m11_aki.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1o_cjz.sdf +222: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testRInChI.py:1: SyntaxWarning: invalid escape sequence '\P' +222: """Test OpenBabel executables from Python +222: .. +222: ---------------------------------------------------------------------- +222: Ran 2 tests in 4.862s +222: +222: OK +222: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1s_dw1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 12 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1z_bmp.sdf @@ -143913,13 +143954,8 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2w_l8i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2x_bex.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m35_m35.sdf +215/229 Test #222: pytest_RInChI .................... Passed 5.29 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3x_js7.sdf -226: ............................................................................................................................................. -226: ---------------------------------------------------------------------- -226: Ran 141 tests in 18.705s -226: -226: OK -226: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3z_3f5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m42_hgf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m50_ebt.sdf @@ -143929,7 +143965,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m67_e36.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m6f_bjz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m6g_lo3.sdf -215/229 Test #226: pybindtest_obconv_writers ........ Passed 19.21 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m8q_djz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m8r_hxz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m8s_hxb.sdf @@ -144311,28 +144346,11 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oy1_589.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oy3_xy3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oya_rlt.sdf -214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' -214: """Test OpenBabel executables from Python -214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' -214: pat = "(-?\d.*) molecule(?:s?) converted" -214: ......./usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stdin = io.open(p2cwrite, 'wb', bufsize) -214: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stdout = io.open(c2pread, 'rb', bufsize) -214: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stderr = io.open(errread, 'rb', bufsize) -214: ...... -214: ---------------------------------------------------------------------- -214: Ran 13 tests in 30.484s -214: -214: OK -214: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyc_zzw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyd_zzv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oye_zyy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyf_zyp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyg_zyo.sdf -216/229 Test #214: pytest_babel ..................... Passed 31.31 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyh_zyn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyl_zzx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oz0_3oz.sdf @@ -146169,9 +146187,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d1s_bjg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2p_6z7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2s_dyk.sdf -27: ============================== -27: *** Open Babel Error in CalcCanonicalLabels -27: maximum time exceeded... 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2t_3i7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2v_45r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2w_nf5.sdf @@ -148462,50 +148477,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rcv_de2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rdd_3lu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4re9_3m9.sdf -182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) -182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) -182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) -182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) -182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) -182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) -182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) -182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) -182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) -182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) -182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) -182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) -182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) -182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) -182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) -182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) -182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) -182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) -182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) -182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) -182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) -182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) -182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) -182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) -182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) -182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) -182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) -182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) -182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) -182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) -182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) -182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) -182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) -182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) -182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) -182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) -182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) -182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) -182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) -182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) -182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) -182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) -182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) -182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4res_buf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfc_3o1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfm_3p6.sdf @@ -148539,50 +148510,6 @@ 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 21 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlp_72b.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N -181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rls_49c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlt_fse.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rlu_hcc.sdf @@ -148693,50 +148620,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tw9_386.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twc_37j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twd_377.sdf -179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twn_b96.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4two_37w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4twt_38a.sdf @@ -148751,50 +148634,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ty8_3av.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tya_3ae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyb_3b1.sdf -183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) -183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) -183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) -183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) -183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) -183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) -183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) -183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) -183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) -183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) -183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyd_3eo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyh_39g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tyj_0li.sdf @@ -148811,50 +148650,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u16_3c0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u2y_rzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u2z_fmo.sdf -180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) -180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) -180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) -180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) -180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) -180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) -180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) -180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) -180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) -180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) -180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) -180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) -180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) -180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) -180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) -180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) -180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) -180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) -180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) -180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) -180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) -180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) -180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) -180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) -180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) -180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) -180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) -180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) -180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) -180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) -180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) -180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) -180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) -180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) -180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) -180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) -180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) -180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) -180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) -180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) -180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) -180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) -180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) -180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u31_mvp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u3b_3bw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u3d_3bx.sdf @@ -152877,8 +152672,245 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/966c_rs2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9rsa_adu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9xim_xls.sdf -217/229 Test #61: test_addh_1 ...................... Passed 77.43 sec -218/229 Test #27: test_canonstable_1 ............... Passed 106.24 sec +216/229 Test #61: test_addh_1 ...................... Passed 14.12 sec +214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:1: SyntaxWarning: invalid escape sequence '\P' +214: """Test OpenBabel executables from Python +214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' +214: pat = "(-?\d.*) molecule(?:s?) converted" +214: ......./usr/lib/python3.12/subprocess.py:1010: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +214: self.stdin = io.open(p2cwrite, 'wb', bufsize) +214: /usr/lib/python3.12/subprocess.py:1016: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +214: self.stdout = io.open(c2pread, 'rb', bufsize) +214: /usr/lib/python3.12/subprocess.py:1021: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +214: self.stderr = io.open(errread, 'rb', bufsize) +214: ...... +214: ---------------------------------------------------------------------- +214: Ran 13 tests in 13.642s +214: +214: OK +214: +217/229 Test #214: pytest_babel ..................... Passed 13.85 sec +218/229 Test #27: test_canonstable_1 ............... Passed 16.18 sec +180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) +180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) +180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) +180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) +180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) +180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) +180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) +180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) +180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) +180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) +180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) +180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) +180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) +180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) +180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) +180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) +180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) +180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) +180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) +180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) +180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) +180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) +180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) +180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) +180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) +180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) +180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) +180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) +180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) +180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) +180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) +180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) +180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) +180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) +180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) +180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) +180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) +180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) +180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) +180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) +180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) +180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) +180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) +180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) +182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) +182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) +182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) +182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) +182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) +182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) +182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) +182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) +182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) +182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) +182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) +182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) +182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) +182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) +182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) +182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) +182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) +182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) +182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) +182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) +182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) +182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) +182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) +182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) +182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) +182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) +182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) +182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) +182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) +182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) +182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) +182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) +182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) +182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) +182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) +182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) +182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) +182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) +182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) +182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) +182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) +182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) +182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) +182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) +179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) +183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) +183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) +183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) +183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) +183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) +183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) +183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) +183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) +183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) +183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) +183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) @@ -152904,7 +152936,7 @@ 179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) 179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) 179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) 179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) @@ -152924,96 +152956,6 @@ 179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) -182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) -182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) -182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) -182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) -182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) -182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) -182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) -182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) -182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) -182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) -182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) -182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) -182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) -182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) -182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) -182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) -182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) -182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) -182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) -182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) -182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) -182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) -182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) -182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) -182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) -182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) -182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) -182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) -182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) -182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) -182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) -182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) -182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) -182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) -182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) -182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) -182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) -182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) -182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) -182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) -182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) -182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) -182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) -181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) @@ -153104,6 +153046,96 @@ 183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) +182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) +182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) +182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) +182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) +182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) +182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) +182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) +182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) +182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) +182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) +182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) +182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) +182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) +182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) +182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) +182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) +182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) +182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) +182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) +182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) +182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) +182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) +182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) +182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) +182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) +182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) +182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) +182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) +182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) +182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) +182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) +182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) +182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) +182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) +182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) +182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) +182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) +182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) +182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) +182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) +182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) +182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) +182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) +181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) @@ -153149,141 +153181,6 @@ 179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) -182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) -182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) -182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) -182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) -182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) -182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) -182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) -182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) -182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) -182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) -182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) -182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) -182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) -182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) -182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) -182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) -182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) -182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) -182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) -182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) -182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) -182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) -182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) -182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) -182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) -182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) -182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) -182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) -182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) -182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) -182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) -182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) -182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) -182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) -182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) -182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) -182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) -182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) -182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) -182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) -182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) -180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) -180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) -180: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) -180: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) -180: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) -180: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) -180: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) -180: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) -180: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) -180: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) -180: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) -180: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) -180: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) -180: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) -180: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) -180: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) -180: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) -180: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) -180: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) -180: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) -180: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) -180: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) -180: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) -180: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) -180: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) -180: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) -180: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) -180: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) -180: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) -180: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) -180: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) -180: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) -180: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) -180: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) -180: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) -180: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) -180: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) -180: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) -180: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) -180: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) -180: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) -180: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) @@ -153329,17 +153226,141 @@ 183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) -182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) -182: ok 2 # gradients -182: ok 3 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fadvub.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) +180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) +180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) +180: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) +180: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) +180: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) +180: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) +180: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) +180: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) +180: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) +180: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) +180: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) +180: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) +180: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) +180: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) +180: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) +180: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) +180: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) +180: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) +180: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) +180: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) +180: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) +180: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) +180: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) +180: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) +180: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) +180: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) +180: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) +180: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) +180: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) +180: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) +180: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) +180: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) +180: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) +180: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) +180: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) +180: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) +180: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) +180: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) +180: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) +180: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) +180: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) +180: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) +180: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) +181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) +181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) +181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) +181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) +181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) +182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) +182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) +182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) +182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) +182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) +182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) +182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) +182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) +182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) +182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) +182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) +182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) +182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) +182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) +182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) +182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) +182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) +182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) +182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) +182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) +182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) +182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) +182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) +182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) +182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) +182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) +182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) +182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) +182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) +182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) +182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) +182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) +182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) +182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) +182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) +182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) +182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) +182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) +182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) +182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) +182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 180: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 180: ok 2 # gradients @@ -153351,6 +153372,17 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) +182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) +182: ok 2 # gradients +182: ok 3 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : fadvub.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- 179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) @@ -153390,7 +153422,7 @@ 179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) @@ -153434,7 +153466,7 @@ 181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) @@ -153582,15 +153614,15 @@ 179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) @@ -153600,22 +153632,67 @@ 179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) +183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) +183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) @@ -153627,23 +153704,23 @@ 181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) @@ -153653,7 +153730,7 @@ 181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) @@ -153661,55 +153738,10 @@ 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) -183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) @@ -153754,7 +153786,7 @@ 180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) @@ -153796,29 +153828,29 @@ 180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) @@ -153826,46 +153858,91 @@ 179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) +180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) +180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) +180: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) +180: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) +180: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) +180: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) +180: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) +180: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) +180: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) +180: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) +180: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) +180: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) +180: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) +180: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) +180: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) +180: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) +180: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) +180: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) +180: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) +180: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) +180: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) +180: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) +180: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) +180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) +180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) @@ -153873,42 +153950,42 @@ 183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) @@ -153918,15 +153995,15 @@ 181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) 181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) 181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) @@ -153945,7 +154022,7 @@ 182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) @@ -153953,7 +154030,7 @@ 182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) @@ -153969,62 +154046,17 @@ 182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) -180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) -180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) -180: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) -180: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) -180: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) -180: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) -180: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) -180: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) -180: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) -180: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) -180: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) -180: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) -180: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) -180: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) -180: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) -180: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) -180: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) -180: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) -180: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) -180: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) -180: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) -180: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) -180: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) -180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) -180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -154075,9 +154107,9 @@ 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- 183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) 183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -154128,7 +154160,7 @@ 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- 181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) @@ -154181,7 +154213,7 @@ 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- 180: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 180: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) @@ -154189,7 +154221,7 @@ 180: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 180: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 180: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) @@ -154197,7 +154229,7 @@ 180: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 180: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 180: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) @@ -154205,7 +154237,7 @@ 180: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 180: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 180: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) @@ -154225,7 +154257,7 @@ 180: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) @@ -154233,7 +154265,7 @@ 182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) @@ -154241,7 +154273,7 @@ 182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) @@ -154249,7 +154281,7 @@ 182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) @@ -154312,7 +154344,7 @@ 179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) @@ -154356,7 +154388,7 @@ 183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) 183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) @@ -154400,8 +154432,8 @@ 181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) @@ -154430,6 +154462,71 @@ 181: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 181: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 181: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) +179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) +179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) +179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) +179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) +179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) +179: ok 4 # gradients +179: ok 5 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) +180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) +180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) +180: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) +180: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) +180: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) +180: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) +180: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) +180: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) +180: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) +180: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) +180: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) +180: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) +180: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) +180: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) +180: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) +180: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) +180: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) +180: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) +180: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) +180: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) +180: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) +180: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) +180: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) +180: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) +180: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) +180: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) +180: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) +180: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) +180: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) +180: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) +180: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) +180: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) +180: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) +180: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) +180: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) +180: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) +180: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) +180: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) +180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) +180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) +180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) @@ -154474,92 +154571,6 @@ 182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) -180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) -180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) -180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) -180: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) -180: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) -180: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) -180: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) -180: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) -180: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) -180: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) -180: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) -180: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) -180: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) -180: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) -180: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) -180: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) -180: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) -180: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) -180: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) -180: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) -180: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) -180: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) -180: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) -180: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) -180: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) -180: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) -180: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) -180: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) -180: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) -180: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) -180: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) -180: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) -180: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) -180: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) -180: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) -180: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) -180: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) -180: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) -180: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) -180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) -180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) -180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) -179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) -179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) -179: ok 4 # gradients -179: ok 5 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) -181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) -181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) -181: ok 4 # gradients -181: ok 5 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- 183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) @@ -154581,51 +154592,71 @@ 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- -182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) -182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) -182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) -182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) -182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) -182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) -182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) -182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) -182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) -182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) -182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) -182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) -182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) -182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) -182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) -182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) -182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) -182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) -182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) -182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) -182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) -182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) -182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) -182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) -182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) -182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) -182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) -182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) -182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) -182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) -182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) -182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) -182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) -182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) -182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) -182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) -182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) -182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) -182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) -182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) -182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) -182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) -182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) -182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) +181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) +181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) +181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) +181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) +181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) +181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) +181: ok 4 # gradients +181: ok 5 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) +179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) +179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) +179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) +179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) +179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) +179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) +179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) +179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) +179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) +179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) +179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) +179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) +179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) +179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) +179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) +179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) +179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) +179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) +179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) +179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) +179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) +179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) +179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) +179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) +179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) +179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) +179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) +179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) +179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) +179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) +179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) +179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) +179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) +179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) @@ -154671,50 +154702,51 @@ 180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) -179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) -179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) -179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) -179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) -179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) -179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) -179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) -179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) -179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) -179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) -179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) -179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) -179: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) -179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) -179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) -179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) -179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) -179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) -179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) -179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) -179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) -179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) -179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) -179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) -179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) -179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) -179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) -179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) -179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) -179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) -179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) -179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) -179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) -179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) +182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) +182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) +182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) +182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) +182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) +182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) +182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) +182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) +182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) +182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) +182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) +182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) +182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) +182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) +182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) +182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) +182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) +182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) +182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) +182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) +182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) +182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) +182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) +182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) +182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) +182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) +182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) +182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) +182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) +182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) +182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) +182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) +182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) +182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) +182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) +182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) +182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) +182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) +182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) +182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) +182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) +182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) +182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) +182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) +182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) 183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) @@ -154730,7 +154762,7 @@ 183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) 183: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) 183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) @@ -154820,7 +154852,7 @@ 179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) @@ -154828,9 +154860,9 @@ 179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 6 # gradients 179: ok 7 # energy 179: ---------------------------------------------------------------------------------------- @@ -154849,7 +154881,7 @@ 183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) @@ -154865,7 +154897,7 @@ 183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 6 # gradients @@ -154902,7 +154934,7 @@ 181: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 181: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 6 # gradients @@ -154914,51 +154946,6 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) -182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) -182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) -182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) -182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) -182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) -182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) -182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) -182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) -182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) -182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) -182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) -182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) -182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) -182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) -182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) -182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) -182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) -182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) -182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) -182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) -182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) -182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) -182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) -182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) -182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) -182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) -182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) -182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) -182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) -182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) -182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) -182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) -182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) -182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) -182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 180: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 180: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 180: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) @@ -154971,7 +154958,7 @@ 180: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 180: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 180: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 180: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 180: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) @@ -154979,7 +154966,7 @@ 180: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 180: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 180: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 180: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 180: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) @@ -154987,7 +154974,7 @@ 180: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 180: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 180: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) @@ -155004,56 +154991,101 @@ 180: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 180: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 180: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) -181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) -181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) -181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) -181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) -181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) -181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) -181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) -181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) -181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) -181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) -181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) -181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -181: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) -181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) -181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) -181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) -181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) -181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) -181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) -181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) -181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) -181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) -181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) -181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) -181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) -181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) -181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) -181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) +182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) +182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) +182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) +182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) +182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) +182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) +182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) +182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) +182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) +182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) +182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) +182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) +182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) +182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) +182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) +182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) +182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) +182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) +182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) +182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) +182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) +182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) +182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) +182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) +182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) +182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) +182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) +182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) +182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) +182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) +182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) +182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) +182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) +182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) +182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) +182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) +179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) +179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) +179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) +179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) +179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) +179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) +179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) +179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) +179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) +179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) +179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) +179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) +179: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) +179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) +179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) +179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) +179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) +179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) +179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) +179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) +179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) +179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) +179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) +179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) +179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) +179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) +179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) +179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) 183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) @@ -155062,7 +155094,7 @@ 183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) @@ -155085,101 +155117,57 @@ 183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) -179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) -179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) -179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) -179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) -179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) -179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) -179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) -179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) -179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) -179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) -179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) -179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) -179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) -179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) -179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) -179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) -179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) -179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) -179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) -179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) -179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) -179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) -179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) -179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) -179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) -179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) -179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) -182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) -182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) -182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) -182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) -182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) -182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) -182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) -182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) -182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) -182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) -182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) -182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) -182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) -182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) -182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) -182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) -182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) -182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) -182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) -182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) -182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) -182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) -182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) -182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) -182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) -182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) -182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) -182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) -182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) -182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) -182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) -182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) -182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) +181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) +181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) +181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) +181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) +181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) +181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) +181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) +181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) +181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) +181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) +181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) +181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) +181: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) +181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) +181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) +181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) +181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) +181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) +181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) +181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) +181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) +181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) +181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) +181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) +181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) +181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) +181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) +181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 180: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 180: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) @@ -155211,9 +155199,9 @@ 180: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) 180: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) 180: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 180: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 180: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) @@ -155221,9 +155209,38 @@ 180: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) +179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) +179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) +179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) +179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) +179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) +179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) +179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) +179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) +179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) +179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) +179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) +179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) +179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) +179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) +179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) +179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) +179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) +179: ok 8 # gradients +179: ok 9 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) @@ -155253,6 +155270,50 @@ 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- +182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) +182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) +182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) +182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) +182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) +182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) +182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) +182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) +182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) +182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) +182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) +182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) +182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) +182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) +182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) +182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) +182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) +182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) +182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) +182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) +182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) +182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) +182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) +182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) +182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) +182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) +182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) +182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) +182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) +182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) +182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) +182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) +182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) 181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) @@ -155282,35 +155343,45 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) -179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) -179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) -179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) -179: ok 8 # gradients -179: ok 9 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- +180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) +180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) +180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) +180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) +180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) +180: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) +180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) +180: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) +180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) +180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) +180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) +180: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) +180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) +180: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) +180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: ok 6 # gradients +180: ok 7 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : fizgok.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- 182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) @@ -155322,9 +155393,9 @@ 182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) @@ -155332,7 +155403,7 @@ 182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) @@ -155340,7 +155411,7 @@ 182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 6 # gradients 182: ok 7 # energy 182: ---------------------------------------------------------------------------------------- @@ -155350,58 +155421,63 @@ 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- -180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) -180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) -180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) -180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) -180: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) -180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -180: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) -180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) -180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) -180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) -180: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) -180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) -180: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) -180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 6 # gradients -180: ok 7 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : fizgok.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- +179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) +179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) +179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) +179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) +179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) +179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) +179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) +179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) +179: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) +179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) +179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) +179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) +179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) +179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) +179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) +179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) +179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) +179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) +179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) +179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) 183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) 183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) 183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -183: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155445,7 +155521,7 @@ 181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 181: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 181: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -181: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155477,94 +155553,6 @@ 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) -179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) -179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) -179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) -179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) -179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) -179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) -179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) -179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -179: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) -179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) -179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) -179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) -179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) -179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) -179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) -179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) -179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) -179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) -179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) -179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) -182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) -182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) -182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) -182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) -182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) -182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) -182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) -182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) -182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) -182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) -182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) -182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) -182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) -182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) -182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) -182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) -182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) -182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) -182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) -182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) -182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) -182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) -182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) -182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) -182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) -182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) -182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) -182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) -182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) -182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) -182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) -182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) -182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) -182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) -182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) -182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) -182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) -182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) -182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) -182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) -182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) -182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) 180: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 180: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 180: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) @@ -155609,7 +155597,96 @@ 180: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 180: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 180: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) +182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) +182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) +182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) +182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) +182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) +182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) +182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) +182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) +182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) +182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) +182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) +182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) +182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) +182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) +182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) +182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) +182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) +182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) +182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) +182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) +182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) +182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) +182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) +182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) +182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) +182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) +182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) +182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) +182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) +182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) +182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) +182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) +182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) +182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) +182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) +182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) +182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) +182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) +182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) +182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) +182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) +179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) +179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) +179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) +179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) +179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) +179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) +179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) +179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) +183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155623,7 +155700,7 @@ 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) +183: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155654,7 +155731,7 @@ 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155662,7 +155739,7 @@ 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155670,7 +155747,7 @@ 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 181: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155699,51 +155776,30 @@ 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) -179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) -179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) -179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) -179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) -179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) -179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) +179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) +179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) -179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) -179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) +179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) +179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) +179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) +179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) +179: ok 10 # gradients +179: ok 11 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) @@ -155792,75 +155848,6 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) -179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) -179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) -179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 10 # gradients -179: ok 11 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) -182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) -182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) -182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) -182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) -182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) -182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) -182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) -182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) -182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) -182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) -182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) -182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) -182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) -182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) -182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) -182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) -182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) -182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) -182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) -182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) -182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) -182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) -182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) -182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) -182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) -182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) -182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) -182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) -182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) -182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) -182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) -182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) -182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) -182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) -182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) -182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) -182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) -182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) -182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) -182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) -182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) -182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 180: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 180: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) @@ -155906,13 +155893,102 @@ 180: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 180: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) +182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) +182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) +182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) +182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) +182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) +182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) +182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) +182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) +182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) +182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) +182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) +182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) +182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) +182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) +182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) +182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) +182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) +182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) +182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) +182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) +182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) +182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) +182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) +182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) +182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) +182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) +182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) +182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) +182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) +182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) +182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) +182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) +182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) +182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) +182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) +182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) +182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) +182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) +182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) +182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) +182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) +182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) +182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) +182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) +182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) +179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) +179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) +179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) +179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) +179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) +179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) +179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) +179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) +179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) +179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) +179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) +179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) +179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) +179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) +179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) +179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) +179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) +179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) @@ -155942,7 +156018,7 @@ 183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155956,7 +156032,7 @@ 181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) @@ -155986,7 +156062,7 @@ 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) 181: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155994,95 +156070,6 @@ 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) -179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) -179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) -179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) -179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) -179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) -179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) -179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) -179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) -179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) -179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) -179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) -179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) -179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) -179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) -179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) -179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) -179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) -179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) -182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) -182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) -182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) -182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) -182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) -182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) -182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) -182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) -182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) -182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) -182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) -182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) -182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) -182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) -182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) -182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) -182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) -182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) -182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) -182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) -182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) -182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) -182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) -182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) -182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) -182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) -182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) -182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) -182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) -182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 180: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 180: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) @@ -156113,7 +156100,7 @@ 180: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 180: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 180: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) @@ -156128,67 +156115,69 @@ 180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) -182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) -182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) -182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) +182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) +182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) +182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) +182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) +182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) +182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) +182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) +182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) +182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) +182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) +182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) +182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) +182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) +182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) +182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) +182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) +182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) +182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) +182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) -182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) -182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) -182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) -182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) -182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) -182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) -182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) -182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) -182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) -182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) -182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) +182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) +182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) +182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) +182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) +182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) +182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) +182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 8 # gradients -182: ok 9 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : semdix.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) +182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) +182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) +182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) +182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) +182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) +182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) +182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) +182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) 180: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) 180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) 180: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) @@ -156196,15 +156185,15 @@ 180: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) 180: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) 180: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) 180: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) 180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) -180: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 8 # gradients 180: ok 9 # energy 180: ---------------------------------------------------------------------------------------- @@ -156214,51 +156203,6 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- -183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) -183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) -183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) -183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) -183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) -183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) -183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) -183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) -183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) @@ -156273,9 +156217,9 @@ 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +179: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -156304,7 +156248,52 @@ 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) +183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) +183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) +183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) +183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) +183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) +183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) +183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) +183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) +183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) +181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -156318,7 +156307,7 @@ 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +181: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -156349,30 +156338,49 @@ 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 12 # gradients -183: ok 13 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- +182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) +182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) +182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) +182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) +182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) +182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) +182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) +182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) +182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) +182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) +182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) +182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) +182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) +182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) +182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 8 # gradients +182: ok 9 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : semdix.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- 179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) @@ -156397,6 +156405,30 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- +183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) +183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) +183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) +183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) +183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 12 # gradients +183: ok 13 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) @@ -156421,50 +156453,6 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) -182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) -182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) -182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) -182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) -182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) -182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) -182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) -182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) -182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) -182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) -182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) -182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) -182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) -182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) -182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) -182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) -182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) -182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) -182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) -182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) -182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) -182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) -182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) -182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) -182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) -182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) -182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) -182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) -182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) -182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) -182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) -182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) -182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) @@ -156509,50 +156497,50 @@ 180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) -183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) -183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) -183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) -183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) -183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) -183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) -183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) -183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) -183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) -183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) -183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) -183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) -183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) -183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) -183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) -183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) -183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) -183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) -183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) -183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) -183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) -183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) -183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) -183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) -183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) -183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) -183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) -183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) -183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) -183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) -183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) -183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) -183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) -183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) -183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) -183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) -183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) -183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) -183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) -183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) -183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) -183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) -183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) -183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) +182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) +182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) +182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) +182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) +182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) +182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) +182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) +182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) +182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) +182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) +182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) +182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) +182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) +182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) +182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) +182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) +182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) +182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) +182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) +182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) +182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) +182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) +182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) +182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) +182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) +182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) +182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) +182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) +182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) +182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) +182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) +182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) +182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) +182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) @@ -156597,6 +156585,50 @@ 179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) +183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) +183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) +183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) +183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) +183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) +183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) +183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) +183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) +183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) +183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) +183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) +183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) +183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) +183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) +183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) +183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) +183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) +183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) +183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) +183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) +183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) +183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) +183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) +183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) +183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) +183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) +183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) +183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) +183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) +183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) +183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) +183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) +183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) +183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) +183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) +183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) +183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) +183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) +183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) +183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) +183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) +183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) +183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) +183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) @@ -156644,7 +156676,7 @@ 180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 180: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 180: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) @@ -156660,7 +156692,7 @@ 180: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) 180: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) 180: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) @@ -156676,7 +156708,7 @@ 180: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 180: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 180: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) @@ -156689,7 +156721,7 @@ 182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) @@ -156721,7 +156753,7 @@ 182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) @@ -156731,51 +156763,6 @@ 182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) -183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) -183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) -183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) -183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) -183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) -183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) -183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) -183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) -183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) -183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) -183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) -183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) -183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) -183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) -183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) -183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) -183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) -183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) -183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) -183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) -183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) -183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) -183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) -183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) -183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) -183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) -183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) -183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) -183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) -183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) -183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) -183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) -183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) -183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) -183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) -183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) -183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) -183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) -183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) -183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) -183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) -183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) -183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) -183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) 179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) @@ -156821,6 +156808,51 @@ 179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) +183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) +183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) +183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) +183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) +183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) +183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) +183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) +183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) +183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) +183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) +183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) +183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) +183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) +183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) +183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) +183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) +183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) +183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) +183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) +183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) +183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) +183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) +183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) +183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) +183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) +183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) +183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) +183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) +183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) +183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) +183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) +183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) +183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) +183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) +183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) +183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) +183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) +183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) +183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) +183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) +183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) +183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) +183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) +183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) 181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) @@ -156857,7 +156889,7 @@ 181: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) 181: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) 181: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) -181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) +181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.66) 181: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) 181: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) 181: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) @@ -156872,7 +156904,7 @@ 180: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 180: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) @@ -156880,7 +156912,7 @@ 180: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 180: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 180: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) @@ -156888,7 +156920,7 @@ 180: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 180: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) @@ -156896,7 +156928,7 @@ 180: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 180: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) @@ -156904,7 +156936,7 @@ 180: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 180: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) @@ -156917,7 +156949,7 @@ 182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) @@ -156925,7 +156957,7 @@ 182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) @@ -156933,7 +156965,7 @@ 182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) @@ -156941,7 +156973,7 @@ 182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) @@ -156949,58 +156981,13 @@ 182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) -183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) -183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) -183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) -183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) -183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) -183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) -183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) -183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) -183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) -183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) -183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) -183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) -183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) -183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) -183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) -183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) -183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) -183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) -183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) -183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) -183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) -183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) -183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) -183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) -183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) -183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) -183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) -183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) -183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) -183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) -183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) -183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) -183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) -183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) -183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) -183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) -183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) -183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) -183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) -183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) -183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) -183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) -183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) -183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) @@ -157046,6 +157033,51 @@ 179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) +183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) +183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) +183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) +183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) +183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) +183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) +183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) +183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) +183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) +183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) +183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) +183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) +183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) +183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) +183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) +183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) +183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) +183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) +183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) +183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) +183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) +183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) +183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) +183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) +183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) +183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) +183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) +183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) +183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) +183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) +183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) +183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) +183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) +183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) +183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) +183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) +183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) +183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) +183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) +183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) +183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) +183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) +183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) +183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) +183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) @@ -157091,6 +157123,114 @@ 181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) +229: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py:1: SyntaxWarning: invalid escape sequence '\P' +229: """Test the ability of openbabel to roundtrip various properties +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: ============================== +229: *** Open Babel Error in TetStereoToWedgeHash +229: Failed to set stereochemistry as unable to find an available bond +229: /usr/lib/python3.12/multiprocessing/pool.py:268: ResourceWarning: unclosed running multiprocessing pool +229: _warn(f"unclosed running multiprocessing pool {self!r}", +229: ResourceWarning: Enable tracemalloc to get the object allocation traceback +229: . +229: ---------------------------------------------------------------------- +229: Ran 1 test in 340.269s +229: +229: OK +229: +219/229 Test #229: pybindtest_roundtrip ............. Passed 340.90 sec 180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) @@ -157116,7 +157256,7 @@ 180: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 180: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 180: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) @@ -157124,7 +157264,7 @@ 180: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 180: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 180: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) @@ -157132,11 +157272,11 @@ 180: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) @@ -157144,7 +157284,7 @@ 182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) @@ -157160,7 +157300,7 @@ 182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) @@ -157179,6 +157319,50 @@ 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) +179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) +179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) +179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) +179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) +179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) +179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) +179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) +179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) +179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) +179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) +179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) +179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) +179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) +179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) +179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) +179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) +179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) +179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) +179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) +179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) +179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) +179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) +179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) +179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) +179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) +179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) +179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) +179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) +179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) +179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) +179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) +179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) +179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) +179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) +179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) +179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) +179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) +179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) +179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) +179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) @@ -157220,53 +157404,9 @@ 183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) -179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) -179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) -179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) -179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) -179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) -179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) -179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) -179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) -179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) -179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) -179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) -179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) -179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) -179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) -179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) -179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) -179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) -179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) -179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) -179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) -179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) -179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) -179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) -179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) -179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) -179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) -179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) -179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) -179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) -179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) -179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) -179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) -179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) -179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) -179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) -179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) -179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) -179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) -179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) @@ -157306,9 +157446,9 @@ 181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) @@ -157316,7 +157456,7 @@ 180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) @@ -157324,7 +157464,7 @@ 180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) @@ -157332,7 +157472,7 @@ 180: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 180: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 180: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) @@ -157340,7 +157480,7 @@ 180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) @@ -157356,7 +157496,7 @@ 180: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 10 # gradients 180: ok 11 # energy 180: ---------------------------------------------------------------------------------------- @@ -157379,7 +157519,7 @@ 182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) @@ -157387,7 +157527,7 @@ 182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) @@ -157395,7 +157535,7 @@ 182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) @@ -157403,7 +157543,7 @@ 182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) @@ -157411,7 +157551,7 @@ 182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 10 # gradients 182: ok 11 # energy 182: ---------------------------------------------------------------------------------------- @@ -157421,57 +157561,12 @@ 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- -183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) -183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) -183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) -183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) -183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) -183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -157503,20 +157598,65 @@ 179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) +183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) +183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) +183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) +183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) +183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) +183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) +183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) +183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) +183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) +183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) +183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) +183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) +183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) +183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) +183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) +183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) +183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) +183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) +183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) +183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) +183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) +183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) +183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) +183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) +183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) +183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) +183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) +183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) +183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -157530,15 +157670,15 @@ 181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) @@ -157546,15 +157686,15 @@ 181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 180: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 180: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) @@ -157570,7 +157710,7 @@ 180: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 180: torsion ( 0.950, 0.026, -1.404) ( 0.950, 0.026, -1.404) ( 0.01, 0.00, 0.03) 180: oop ( 0.109, 0.015, -1.009) ( 0.099, 0.012, -0.800) ( 0.10, 0.00, 20.76) -180: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 3 ( 0.030, -0.079, -0.004) ( -0.460, -0.155, 0.812) ( 1.47, 0.60, 0.36) 180: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) @@ -157585,7 +157725,7 @@ 180: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 180: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 180: 5 ( 0.011, 0.000, 0.007) ( 0.314, 0.017, -0.395) ( 0.34, 0.00, 0.28) @@ -157629,7 +157769,7 @@ 182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) 182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) @@ -157644,51 +157784,6 @@ 182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) -183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) -183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) -183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) -183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) -183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) -183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) -183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) -183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) -183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) -183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) -183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) -183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) -183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) @@ -157734,6 +157829,51 @@ 179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) +183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) +183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) +183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) +183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) +183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) +183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) +183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) +183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) +183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) +183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) +183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) +183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) +183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) +183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) +183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) +183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) +183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) +183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) +183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) +183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) +183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) +183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) +183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) +183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) +183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) +183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) +183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) +183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) +183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) +183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) +183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) +183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) +183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) +183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) +183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) +183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) +183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) +183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) +183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) +183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) @@ -157772,7 +157912,7 @@ 181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) @@ -157832,8 +157972,8 @@ 182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) -182: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) @@ -157869,52 +158009,8 @@ 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- -183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) -183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) -183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) -183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) -183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) -183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) -183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) -183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) -183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) -183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) -183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) -183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) -183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) -183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) -183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) -183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) -183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) -183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) -183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) -183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) -183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) -183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) -183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) -183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) -183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) -183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) -183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) -183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) -183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) -183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) -183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) -183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) -183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) -183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) -183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) -183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) -183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) -183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) -183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) -183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) -183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) @@ -157957,6 +158053,50 @@ 179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) +183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) +183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) +183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) +183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) +183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) +183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) +183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) +183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) +183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) +183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) +183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) +183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) +183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) +183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) +183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) +183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) +183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) +183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) +183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) +183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) +183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) +183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) +183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) +183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) +183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) +183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) +183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) +183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) +183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) +183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) +183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) +183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) +183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) +183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) +183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) +183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) +183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) +183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) +183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) +183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) +183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) +183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) @@ -158089,51 +158229,6 @@ 182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) -183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) -183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) -183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) -183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) -183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) -183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) -183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) -183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) -183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) -183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) -183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) -183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) -183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) -183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) -183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) -183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) -183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) -183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) -183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) -183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) -183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) -183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) -183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) -183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) -183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) -183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) -183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) -183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) -183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) -183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) -183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) -183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) -183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) -183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) -183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) -183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) -183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) -183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) -183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) -183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) -183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) 179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) @@ -158179,6 +158274,51 @@ 179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) +183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) +183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) +183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) +183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) +183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) +183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) +183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) +183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) +183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) +183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) +183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) +183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) +183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) +183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) +183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) +183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) +183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) +183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) +183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) +183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) +183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) +183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) +183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) +183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) +183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) +183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) +183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) +183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) +183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) +183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) +183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) +183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) +183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) +183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) +183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) +183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) +183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) +183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) +183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) +183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) +183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) +183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) +183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) +183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) 181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) @@ -158314,53 +158454,6 @@ 182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) -17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -18: 137 -183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) -183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) -183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) -183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) -183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) -183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) -183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) -183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) -183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) -183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) -183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) -183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) -183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) -183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) -183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) -183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) -183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) -183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) -183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) -183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) -183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) -183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) -183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) -183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) -183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) -183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) -183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) -183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) @@ -158379,33 +158472,79 @@ 179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) +183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) +183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) +183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) +183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) +183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) +183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) +183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) +183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) +183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) +183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) +183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) +183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) +183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) +183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) +183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) +183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) +183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) +183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) +183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) +183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) +183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) +183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) +183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) +183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) +183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) +183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) +183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) +183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) +17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) @@ -158422,17 +158561,17 @@ 181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) @@ -158440,17 +158579,18 @@ 181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) +18: 137 180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) @@ -158465,7 +158605,7 @@ 180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) @@ -158481,7 +158621,7 @@ 180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) @@ -158510,7 +158650,7 @@ 182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) @@ -158541,12 +158681,57 @@ 182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) +179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) +179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) +179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) +179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) +179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) +179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) +179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) +179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) +179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) +179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) +179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) +179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) +179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) +179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) +179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) +179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) +179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) +179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) +179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) +179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) +179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) @@ -158554,1197 +158739,11060 @@ 183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) +183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) +183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) +183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) +183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) +183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) +183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) +183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) +183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) +183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) +183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) +183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) +181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) +181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) +181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) +181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) +181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) +181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) +181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) +181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) +181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) +181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) +181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) +181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) +181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) +181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) +181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) +181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) +181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) +181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) +181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) +181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) +181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) +181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) +180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) +180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) +180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) +180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) +180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) +180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) +180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) +180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) +180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) +180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) +180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) +180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) +180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) +180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) +180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) +180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) +180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) +180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) +180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) +180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) +180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) +180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) +182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) +182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) +182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) +182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) +182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) +182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) +182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) +182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) +182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) +182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) +182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) +182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) +182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) +182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) +182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) +182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) +182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) +182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) +182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) +182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) +182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) +182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) +179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) +179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) +179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) +179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) +179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) +179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) +179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) +179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) +179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) +179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) +179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) +179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) +179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) +179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) +179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) +179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) +179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) +179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) +179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) +179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) +179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) +183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) +183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) +183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) +183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) +183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) +183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) +183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) +183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) +183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) +183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) +183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) +183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) +183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) +183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) +183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) +183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) +183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) +183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) +183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) +183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) +183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) +181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) +181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) +181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) +181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) +181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) +181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) +181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) +181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) +181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) +181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) +181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) +181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) +181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) +181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) +181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) +181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) +181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) +181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) +181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) +181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) +181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) +180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) +180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) +180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) +180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) +180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) +180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) +180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) +180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) +180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) +180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) +180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) +180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) +180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) +180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) +180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) +180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) +180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) +180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) +180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) +180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) +180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) +180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) +182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) +182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) +182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) +182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) +182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) +182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) +182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) +182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) +182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) +182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) +182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) +182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) +182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) +182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) +182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) +182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) +182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) +182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) +182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) +182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) +182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) +182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) +179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) +179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) +179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) +179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) +179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) +179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) +179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) +179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) +179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) +179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) +179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) +179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) +179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) +179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) +179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) +179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) +179: ok 14 # gradients +179: ok 15 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) +183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) +183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) +183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) +183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) +183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) +183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) +183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) +183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) +183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) +183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) +183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) +183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) +183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) +183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) +183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) +183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) +183: ok 14 # gradients +183: ok 15 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) +181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) +181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) +181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) +181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) +181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) +181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) +181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) +181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) +181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) +181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) +181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) +181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) +181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) +181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) +181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) +181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) +181: ok 14 # gradients +181: ok 15 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) +180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) +180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) +180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) +180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) +180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) +180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) +180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) +180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) +180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) +180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) +180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) +180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: ok 14 # gradients +180: ok 15 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : vuwxug.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) +182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) +182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) +182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) +182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) +182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) +182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) +182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) +182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) +182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) +182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) +182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 14 # gradients +182: ok 15 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : vuwxug.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) +179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) +179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) +179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) +179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) +179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) +179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) +179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) +179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) +179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) +179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) +179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) +179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) +179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) +179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) +179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) +179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) +179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) +179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) +179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) +179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) +179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) +179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) +179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) +179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) +179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) +179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) +179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) +179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) +179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) +179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) +179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) +179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) +179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) +179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) +179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) +179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) +179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) +179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) +179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) +179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) +179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) +179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) +179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) +183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) +183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) +183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) +183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) +183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) +183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) +183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) +183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) +183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) +183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) +183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) +183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) +183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) +183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) +183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) +183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) +183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) +183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) +183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) +183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) +183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) +183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) +183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) +183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) +183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) +183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) +183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) +183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) +183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) +183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) +183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) +183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) +183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) +183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) +183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) +183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) +183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) +183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) +183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) +183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) +183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) +183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) +183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) +181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) +181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) +181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) +181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) +181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) +181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) +181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) +181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) +181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) +181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) +181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) +181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) +181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) +181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) +181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) +181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) +181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) +181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) +181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) +181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) +181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) +181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) +181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) +181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) +181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) +181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) +181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) +181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) +181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) +181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) +181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) +181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) +181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) +181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) +181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) +181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) +181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) +181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) +181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) +181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) +181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) +181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) +181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) +180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) +180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) +180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) +180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) +180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) +180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) +180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) +180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) +180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) +180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) +180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) +180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) +180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) +180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) +180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) +180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) +180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) +180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) +180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) +180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) +180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) +180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) +180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) +180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) +180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) +180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) +180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) +180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) +180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) +180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) +180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) +180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) +180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) +180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) +180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) +180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) +180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) +180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) +180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) +180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) +180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) +180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) +180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) +182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) +182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) +182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) +182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) +182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) +182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) +182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) +182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) +182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) +182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) +182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) +182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) +182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) +182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) +182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) +182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) +182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) +182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) +182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) +182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) +182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) +182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) +182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) +182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) +182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) +182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) +182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) +182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) +182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) +182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) +182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) +182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) +182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) +182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) +182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) +182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) +182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) +182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) +182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) +182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) +182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) +182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) +182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) +182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) +179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) +179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) +179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) +179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) +179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) +179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) +179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) +179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) +179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) +179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) +179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) +179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) +179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) +179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) +179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) +179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) +179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) +179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) +179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) +179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) +179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) +179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) +179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) +179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) +179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) +179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) +179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) +179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) +179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) +179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) +179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) +179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) +179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) +179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) +179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) +179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) +179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) +179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) +179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) +179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) +179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) +179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) +179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) +179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) +179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) +183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) +183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) +183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) +183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) +183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) +183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) +183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) +183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) +183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) +183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) +183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) +183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) +183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) +183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) +183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) +183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) +183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) +183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) +183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) +183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) +183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) +183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) +183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) +183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) +183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) +183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) +183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) +183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) +183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) +183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) +183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) +183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) +183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) +183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) +183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) +183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) +183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) +183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) +183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) +183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) +183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) +183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) +183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) +183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) +183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) +180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) +180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) +180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) +180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) +180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) +180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) +180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) +180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) +180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) +180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) +180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) +180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) +180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) +180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) +180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) +180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) +180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) +180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) +180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) +180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) +180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) +180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) +180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) +180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) +180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) +180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) +180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) +180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) +180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) +180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) +180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) +180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) +180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) +180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) +180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) +180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) +180: ok 16 # gradients +220/229 Test #180: test_ffmmff94_2 .................. Passed 537.81 sec +182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) +182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) +182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) +182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) +182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) +182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) +182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) +182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) +182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) +182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) +182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) +182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) +182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) +182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) +182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) +182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) +182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) +182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) +182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) +182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) +182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) +182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) +182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) +182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) +182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) +182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) +182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) +182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) +182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) +182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) +182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) +182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) +182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) +182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) +182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) +182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) +182: ok 16 # gradients +221/229 Test #182: test_ffmmff94_4 .................. Passed 539.13 sec +181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) +181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) +181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) +181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) +181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) +181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) +181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) +181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) +181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) +181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) +181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) +181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) +181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) +181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) +181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) +181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) +181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) +181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) +181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) +181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) +181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) +181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) +181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) +181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) +181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) +181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) +181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) +181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) +181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) +181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) +181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) +181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) +181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) +181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) +181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) +181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) +181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) +181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) +181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) +181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) +181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) +181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) +181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) +181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) +181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) +179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) +179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) +179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) +179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) +179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) +179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) +179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) +179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) +179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) +179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) +179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) +179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) +179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) +179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) +179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) +179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) +179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) +179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) +179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) +179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) +179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) +179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) +179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) +179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) +179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) +179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) +179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) +179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) +179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) +179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) +179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) +179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) +179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) +179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) +179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) +179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) +179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) +179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) +179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) +179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) +179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) +179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) +179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) +179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) +183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) +183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) +183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) +183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) +183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) +183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) +183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) +183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) +183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) +183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) +183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) +183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) +183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) +183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) +183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) +183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) +183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) +183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) +183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) +183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) +183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) +183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) +183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) +183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) +183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) +183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) +183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) +183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) +183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) +183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) +183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) +183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) +183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) +183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) +183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) +183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) +183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) +183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) +183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) +183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) +183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) +183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) +183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) +183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) +181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) +181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) +181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) +181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) +181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) +181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) +181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) +181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) +181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) +181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) +181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) +181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) +181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) +181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) +181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) +181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) +181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) +181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) +181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) +181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) +181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) +181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) +181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) +181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) +181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) +181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) +181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) +181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) +181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) +181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) +181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) +181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) +181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) +181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) +181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) +181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) +181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) +181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) +181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) +181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) +181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) +181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) +181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) +181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) +179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) +179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) +179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) +179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) +179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) +179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) +179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) +179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) +179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) +179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) +179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) +179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) +179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) +179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) +179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) +179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) +179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) +179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) +179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) +179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) +179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) +179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) +179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) +183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) +183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) +183: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) +183: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) +183: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) +183: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) +183: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) +183: electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) +183: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) +183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) +183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) +183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) +183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) +183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) +183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) +183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) +183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) +183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) +183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) +183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) +183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) +183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +181: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) +181: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) +181: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) +181: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) +181: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) +181: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) +181: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) +181: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) +181: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) +181: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) +181: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) +181: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) +181: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) +181: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) +181: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) +181: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) +181: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) +181: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) +181: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) +181: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) +181: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) +181: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) +181: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) +183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) +183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) +183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 16 # gradients +183: ok 17 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) +179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) +179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) +179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 16 # gradients +179: ok 17 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +181: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) +181: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) +181: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) +181: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 16 # gradients +181: ok 17 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) +179: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) +179: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) +179: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) +179: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +179: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) +179: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +179: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) +179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) +183: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) +183: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) +183: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) +183: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +183: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) +183: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) +183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +181: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +181: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +181: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +181: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +181: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) +181: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) +181: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) +181: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) +181: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +181: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +181: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +181: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +181: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) +181: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +181: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +181: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +181: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) +181: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +181: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +181: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +179: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +179: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) +179: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +179: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +179: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +179: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +179: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) +179: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) +179: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) +183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +183: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +183: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) +183: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) +183: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) +183: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) +181: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +181: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +181: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +181: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +181: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +181: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +181: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +181: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +181: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) +181: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +181: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +181: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +181: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +181: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) +181: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +181: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +181: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +181: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) +181: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +181: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +181: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +181: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) +179: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +179: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +179: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +179: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +179: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +179: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +179: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +179: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +179: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) +179: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +179: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +179: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +179: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +179: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +179: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) +179: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +179: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) +179: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) +179: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +179: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +183: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +183: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) +183: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +183: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) +183: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) +183: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) +183: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +181: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +181: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +181: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +181: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +181: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +181: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +181: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +181: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +181: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) +181: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +181: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +181: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +181: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +181: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +181: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) +181: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +181: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) +181: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) +181: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +181: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +181: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +181: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) +179: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +179: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +179: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +179: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) +179: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +179: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) +179: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +179: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +179: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) +179: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +179: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +179: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +179: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) +179: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +179: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +179: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +179: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +183: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) +183: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) +183: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) +183: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) +183: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +183: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +183: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) +183: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +183: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +183: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +183: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +181: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) +181: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +181: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +181: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +181: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) +181: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +181: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) +181: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +181: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +181: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) +181: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +181: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +181: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +181: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +181: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +181: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) +181: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +181: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +181: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +181: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +179: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +179: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +179: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) +179: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) +179: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +179: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) +179: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +179: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +179: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +179: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +179: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +179: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +179: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +179: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) +179: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +179: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) +179: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) +183: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) +183: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) +183: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) +183: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +183: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) +183: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) +183: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) +181: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +181: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +181: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) +181: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +181: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +181: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) +181: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +181: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) +181: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +181: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +181: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +181: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +181: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +181: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +181: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +181: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) +181: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +181: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) +181: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) +179: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +179: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +179: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) +179: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +179: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +179: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +179: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +179: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +179: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) +179: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) +179: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) +179: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +179: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) +179: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +179: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) +183: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) +183: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +183: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +183: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +183: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +183: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) +183: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) +183: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) +183: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) +183: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) +181: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +181: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +181: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) +181: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +181: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +181: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +181: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +181: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +181: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) +181: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) +181: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +181: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +181: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) +181: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +181: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) +181: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +181: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +179: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +179: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +179: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +179: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +179: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +179: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +179: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +179: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +179: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +179: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) +179: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +179: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +179: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +179: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +179: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +179: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +179: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +179: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +179: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +179: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +179: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +183: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +183: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +183: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +183: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) +183: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +183: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +183: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +183: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +183: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +181: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +181: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +181: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +181: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +181: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +181: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +181: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +181: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +181: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +181: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) +181: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +181: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +181: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +181: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +181: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +181: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +181: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +181: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +181: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +181: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +181: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) +179: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +179: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +179: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) +179: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +179: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) +179: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) +179: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) +179: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) +179: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) +179: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) +179: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) +179: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) +179: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) +179: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +179: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) +179: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) +179: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) +179: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) +179: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +179: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +179: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +183: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) +183: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) +183: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) +183: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) +183: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) +183: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) +183: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) +183: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) +183: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) +183: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) +183: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) +183: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) +183: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) +183: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +181: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) +181: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +181: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +181: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) +181: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +181: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) +181: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) +181: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) +181: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) +181: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) +181: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) +181: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) +181: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) +181: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) +181: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +181: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) +181: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) +181: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) +181: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +181: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +181: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +181: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) +181: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +181: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +181: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) +179: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) +179: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) +179: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +179: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +179: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +179: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +179: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) +179: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) +179: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +179: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +179: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) +179: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +179: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) +179: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) +179: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) +179: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) +179: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +183: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) +183: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) +183: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +183: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +183: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +183: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +183: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) +183: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) +183: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) +183: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) +183: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) +183: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) +183: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) +183: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +181: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) +181: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +181: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +181: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +181: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) +181: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +181: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) +181: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) +181: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +181: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +181: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +181: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +181: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +181: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) +181: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) +181: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +181: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +181: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) +181: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +181: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) +181: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) +181: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) +181: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) +181: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +179: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +179: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) +179: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +179: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) +179: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) +179: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) +179: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) +179: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) +179: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) +179: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) +179: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) +179: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) +179: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) +179: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) +179: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) +179: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) +179: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +179: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) +179: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) +179: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) +179: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) +179: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) +179: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +183: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) +183: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) +183: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) +183: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) +183: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) +183: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) +183: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) +183: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) +183: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) +183: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) +183: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) +183: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) +183: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) +183: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) +183: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) +183: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) +183: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) +183: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) +183: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +181: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +181: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) +181: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +181: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) +181: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) +181: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) +181: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) +181: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) +181: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) +181: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) +181: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) +181: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) +181: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) +181: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) +181: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) +181: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) +181: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +181: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) +181: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) +181: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) +181: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) +181: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +181: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) +181: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) +181: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +181: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) +179: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +179: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) +179: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) +179: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) +179: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) +179: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) +179: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) +179: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) +179: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) +179: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) +179: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) +179: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) +179: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) +179: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) +179: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) +179: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) +179: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) +179: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 18 # gradients +179: ok 19 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) +183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) +183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) +183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) +183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) +183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) +183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) +183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) +183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) +183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) +183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) +183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) +183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) +183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) +183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) +183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 18 # gradients +183: ok 19 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) +181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +181: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) +181: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) +181: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) +181: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) +181: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) +181: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) +181: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) +181: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) +181: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) +181: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) +181: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) +181: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) +181: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) +181: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) +181: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) +181: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) +181: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 18 # gradients +181: ok 19 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) +179: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) +179: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) +179: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) +179: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) +179: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) +179: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) +179: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) +179: 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) +179: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) +179: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) +179: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) +179: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) +179: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) +179: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) +179: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) +179: 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) +179: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) +179: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) +179: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) +179: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) +179: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) +179: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) +179: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) +179: 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) +179: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) +179: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) +179: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) +179: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) +179: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) +179: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) +179: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) +179: 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) +179: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) +179: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) +179: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) +179: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) +179: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) +179: 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) +179: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) +179: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) +179: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) +183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) +183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) +183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) +183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) +183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) +183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) +183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) +183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) +183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) +183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) +183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) +183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) +183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) +183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) +183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) +183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) +183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) +183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) +183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) +183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) +183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) +183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) +183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) +183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) +183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) +183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) +183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) +183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) +183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) +183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) +183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) +183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) +183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) +183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) +183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) +183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) +183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) +183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) +183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) +183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) +183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) +183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) +181: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) +181: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) +181: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) +181: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) +181: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) +181: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) +181: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) +181: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) +181: 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) +181: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) +181: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) +181: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) +181: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) +181: oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) +181: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) +181: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) +181: 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) +181: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) +181: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) +181: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) +181: torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) +181: oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) +181: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) +181: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) +181: 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) +181: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) +181: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) +181: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) +181: torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) +181: oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) +181: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) +181: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) +181: 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) +181: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) +181: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) +181: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) +181: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) +181: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) +181: 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) +181: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) +181: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) +181: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) +179: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) +179: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) +179: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) +179: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) +179: 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) +179: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) +179: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) +179: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) +179: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) +179: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) +179: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) +179: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) +179: 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) +179: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) +179: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) +179: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) +179: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) +179: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) +179: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) +179: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) +179: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) +179: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) +179: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) +179: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) +179: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) +179: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) +179: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) +179: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) +179: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) +179: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) +179: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) +179: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) +179: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) +179: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) +179: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) +179: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) +179: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) +179: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) +179: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) +179: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) +179: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) +179: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) +183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) +183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) +183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) +183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) +183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) +183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) +183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) +183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) +183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) +183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) +183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) +183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) +183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) +183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) +183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) +183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) +183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) +183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) +183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) +183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) +183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) +183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) +183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) +183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) +183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) +183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) +183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) +183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) +183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) +183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) +183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) +183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) +183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) +183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) +183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) +183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) +183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) +183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) +183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) +183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) +183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) +183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) +181: torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) +181: oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) +181: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) +181: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) +181: 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) +181: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) +181: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) +181: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) +181: torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) +181: oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) +181: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) +181: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) +181: 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) +181: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) +181: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) +181: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) +181: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) +181: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) +181: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) +181: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) +181: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) +181: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) +181: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) +181: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) +181: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) +181: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) +181: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) +181: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) +181: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) +181: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) +181: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) +181: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) +181: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) +181: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) +181: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) +181: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) +181: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) +181: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) +181: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) +181: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) +181: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) +181: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) +179: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) +179: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) +179: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) +179: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) +179: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) +179: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) +179: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) +179: 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) +179: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) +179: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) +179: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) +179: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) +179: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) +179: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) +179: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) +179: 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) +179: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) +179: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) +179: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) +179: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) +179: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) +179: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) +179: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) +179: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) +179: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) +179: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) +179: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) +179: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) +179: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) +179: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) +179: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) +179: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) +179: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) +179: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) +179: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) +179: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) +183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) +183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) +183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) +183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) +183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) +183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) +183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) +183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) +183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) +183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) +183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) +183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) +183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) +183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) +183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) +183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) +183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) +183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) +183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) +183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) +183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) +183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) +183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) +183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) +183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) +183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) +183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) +183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) +183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) +183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) +183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) +183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) +183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) +183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) +183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) +181: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) +181: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) +181: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) +181: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) +181: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) +181: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) +181: 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) +181: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) +181: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) +181: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) +181: torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) +181: oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) +181: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) +181: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) +181: 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) +181: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) +181: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) +181: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) +181: torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) +181: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) +181: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) +181: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) +181: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) +181: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) +181: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) +181: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) +181: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) +181: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) +181: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) +181: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) +181: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) +181: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) +181: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) +181: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) +181: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) +179: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) +179: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) +179: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) +179: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) +179: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) +179: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) +179: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) +179: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) +179: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) +179: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) +179: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) +179: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) +179: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) +179: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) +179: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) +179: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) +179: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) +179: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) +183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) +183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) +183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) +183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) +183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) +183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) +183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) +183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) +183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) +183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) +183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) +183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) +183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) +183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) +183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) +183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) +183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) +183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) +179: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) +179: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) +179: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) +179: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) +179: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) +179: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 20 # gradients +179: ok 21 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +181: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) +181: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) +181: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) +181: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) +181: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) +181: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) +181: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) +181: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) +181: torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) +181: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) +181: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) +181: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) +181: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) +181: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) +181: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) +181: torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) +181: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) +181: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) +181: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) +181: torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) +181: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) +183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) +183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) +183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) +183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) +183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) +183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 20 # gradients +183: ok 21 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) +181: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) +181: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) +181: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) +181: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) +181: torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 20 # gradients +181: ok 21 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) +179: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) +179: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) +179: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) +179: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) +179: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) +179: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) +179: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) +179: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) +179: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) +179: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) +179: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) +179: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) +179: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) +179: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) +179: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) +179: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) +179: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) +179: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) +179: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) +179: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) +179: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) +179: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) +179: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) +179: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) +179: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) +179: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) +179: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) +179: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) +179: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) +179: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) +179: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) +179: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) +183: 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) +183: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) +183: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) +183: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) +183: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) +183: electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) +183: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) +183: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) +183: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) +183: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) +183: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) +183: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) +183: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) +183: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) +183: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) +183: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) +183: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) +183: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) +183: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) +183: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) +183: electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) +183: 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) +183: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) +183: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) +183: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) +183: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) +183: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) +183: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) +183: electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) +183: 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) +183: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) +183: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) +183: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) +181: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) +181: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) +181: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) +181: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) +181: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) +181: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) +181: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) +181: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) +181: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) +181: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) +181: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) +181: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) +181: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) +181: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) +181: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) +181: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) +181: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) +181: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) +181: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) +181: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) +181: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) +181: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) +181: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) +181: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) +181: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) +181: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) +181: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) +181: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) +181: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) +181: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) +181: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) +181: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) +181: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) +179: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) +179: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) +179: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) +179: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) +179: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) +179: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) +179: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) +179: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) +179: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) +179: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) +179: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) +179: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) +179: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) +179: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) +179: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) +179: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) +179: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) +179: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) +179: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) +179: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) +179: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) +179: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) +179: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) +179: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) +179: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) +179: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) +179: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) +179: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) +179: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) +183: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) +183: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) +183: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) +183: electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) +183: 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) +183: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) +183: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) +183: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) +183: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) +183: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) +183: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) +183: electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) +183: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) +183: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) +183: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) +183: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) +183: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) +183: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) +183: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) +183: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) +183: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) +183: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) +183: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) +183: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) +183: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) +183: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) +183: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) +183: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) +183: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) +181: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) +181: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) +181: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) +181: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) +181: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) +181: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) +181: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) +181: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) +181: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) +181: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) +181: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) +181: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) +181: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) +181: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) +181: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) +181: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) +181: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) +181: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) +181: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) +181: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) +181: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) +181: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) +181: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) +181: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) +181: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) +181: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) +181: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) +181: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) +181: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) +179: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) +179: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) +179: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) +179: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) +179: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) +179: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) +179: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) +179: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) +179: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) +179: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) +179: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) +179: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) +179: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) +179: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) +179: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) +179: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) +179: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) +179: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) +179: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) +179: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) +179: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) +179: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) +179: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) +179: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18: 135 +183: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) +183: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) +183: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) +183: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) +183: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) +183: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) +183: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) +183: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) +183: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) +183: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) +183: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) +183: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) +183: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) +183: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) +183: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) +183: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) +183: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) +183: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) +183: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) +183: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) +183: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) +183: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) +183: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) +183: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 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0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) +183: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) +183: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) +183: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) +183: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) +183: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) +181: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 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-0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) +181: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) +181: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) +181: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) +181: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) +181: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) +181: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) +181: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) +181: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) +181: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) +181: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) +181: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) +181: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) +181: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) +179: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) +179: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) +179: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) +179: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) +179: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) +179: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) +179: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) +179: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) +179: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) +179: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) +179: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) +179: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) +179: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) +179: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) +179: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) +179: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) +179: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) +179: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) +179: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) +179: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) +179: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) +179: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) +179: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) +179: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) +179: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) +179: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) +179: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) +183: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) +183: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) +183: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) +183: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) +183: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) +183: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) +183: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) +183: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) +183: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) +183: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) +183: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) +183: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) +183: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) +183: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) +183: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) +183: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) +183: electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) +183: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) +183: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) +183: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) +183: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) +183: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) +183: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) +183: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) +183: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) +183: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) +181: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) +181: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) +181: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) +181: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) +181: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) +181: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) +181: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) +181: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) +181: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) +181: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) +181: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) +181: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) +181: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) +181: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) +181: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) +181: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) +181: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) +181: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) +181: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) +181: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) +181: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) +181: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) +181: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) +181: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) +181: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) +181: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) +181: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) +179: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) +179: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) +179: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) +179: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) +179: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) +179: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) +179: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) +179: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) +179: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) +179: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) +179: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) +179: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) +179: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) +179: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) +179: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) +179: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) +179: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) +179: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) +179: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) +179: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) +179: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) +179: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) +179: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) +179: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) +183: electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) +183: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) +183: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) +183: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) +183: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) +183: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) +183: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) +183: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) +183: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) +183: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) +183: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) +183: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) +183: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) +183: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) +183: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) +183: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) +183: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) +183: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) +183: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) +183: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) +183: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) +183: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) +183: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) +183: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) +181: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) +181: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) +181: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) +181: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) +181: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) +181: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) +181: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) +181: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) +181: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) +181: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) +181: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) +181: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) +181: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) +181: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) +181: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) +181: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) +181: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) +181: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) +181: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) +181: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) +181: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) +181: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) +181: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) +181: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) +179: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) +179: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) +179: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) +179: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) +179: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) +179: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) +179: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) +179: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) +179: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) +179: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) +179: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) +179: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) +179: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) +179: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) +179: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) +179: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) +179: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) +179: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) +179: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) +179: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) +179: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) +179: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) +179: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) +183: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) +183: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) +183: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) +183: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) +183: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) +183: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) +183: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) +183: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) +183: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) +183: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) +183: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) +183: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) +183: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) +183: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) +183: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) +183: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) +183: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) +183: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) +183: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) +183: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) +183: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) +183: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) +183: electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) +181: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) +181: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) +181: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) +181: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) +181: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) +181: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) +181: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) +181: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) +181: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) +181: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) +181: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) +181: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) +181: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) +181: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) +181: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) +181: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) +181: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) +181: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) +181: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) +181: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) +181: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) +181: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) +181: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) +181: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) +179: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) +179: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) +179: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) +179: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) +179: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) +179: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) +179: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) +179: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) +179: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) +179: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) +179: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) +179: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) +179: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) +179: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) +179: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) +179: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) +179: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) +179: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) +179: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) +179: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) +179: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) +179: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) +179: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) +183: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) +183: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) +183: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) +183: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) +183: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) +183: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) +183: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) +183: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) +183: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) +183: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) +183: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) +183: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) +183: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) +183: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) +183: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) +183: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) +183: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) +183: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) +183: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) +183: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) +183: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) +183: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) +183: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) +181: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) +181: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) +181: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) +181: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) +181: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) +181: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) +181: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) +181: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) +181: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) +181: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) +181: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) +181: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) +181: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) +181: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) +181: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) +181: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) +181: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) +181: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) +181: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) +181: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) +181: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) +181: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) +181: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) +179: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) +179: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) +179: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) +179: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) +179: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) +179: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) +179: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) +179: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) +179: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) +179: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) +179: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) +179: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) +179: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 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-2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) +179: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) +179: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) +179: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) +179: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) +179: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) +179: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) +179: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) +179: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) +179: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) +179: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) +179: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) +179: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) +179: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) +183: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) +183: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) +183: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) +183: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) +183: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) +183: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) +183: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) +183: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) +183: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 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( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) +181: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) +181: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) +181: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) +181: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 56 ( -1.939, -2.205, 0.809) ( 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0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) +179: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) +179: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) +179: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) +179: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) +179: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 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-1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) +183: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) +183: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) +183: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) +183: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) +183: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) +183: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) +183: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) +183: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) +183: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) +183: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) +183: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) +183: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 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0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) +181: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) +181: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) +181: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) +181: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) +181: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 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0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) +181: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) +181: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) +179: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) +179: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) +179: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) +179: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) +179: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) +179: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 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0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) +179: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) +179: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) +179: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) +179: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) +179: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) +179: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) +179: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) +179: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) +179: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) +179: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) +179: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) +183: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) +183: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) +183: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) +183: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) +183: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) +183: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) +183: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) +183: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) +183: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) +183: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) +183: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) +183: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) +183: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) +183: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) +183: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) +183: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) +183: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) +183: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) +183: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) +183: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) +181: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) +181: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) +181: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) +181: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) +181: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) +181: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) +181: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) +181: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) +181: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) +181: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) +181: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) +181: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) +181: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) +181: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) +181: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) +181: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) +181: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) +181: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) +181: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) +181: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) +181: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) +179: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) +179: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) +179: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) +179: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) +179: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) +179: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) +179: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) +179: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) +179: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) +179: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) +179: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) +179: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) +179: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) +179: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) +179: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) +179: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) +179: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) +179: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) +179: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) +179: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) +179: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) +179: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) +179: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) +179: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) +179: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) +179: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) +179: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) +179: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) +179: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) +179: ok 22 # gradients +179: ok 23 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +183: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) +183: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) +183: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) +183: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) +183: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) +183: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) +183: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) +183: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) +183: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) +183: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) +183: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) +183: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) +183: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) +183: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) +183: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) +183: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) +183: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) +183: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) +183: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) +183: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) +183: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) +183: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) +183: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) +183: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) +183: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25) +183: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) +183: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) +183: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) +183: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) +183: electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00) +183: ok 22 # gradients +183: ok 23 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) +181: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) +181: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) +181: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) +181: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) +181: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) +181: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) +181: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) +181: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) +181: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) +181: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) +181: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) +181: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) +181: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) +181: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) +181: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) +181: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) +181: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) +181: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) +181: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) +181: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) +181: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) +181: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) +181: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) +181: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) +181: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) +181: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) +181: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) +181: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) +181: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) +181: ok 22 # gradients +181: ok 23 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) +179: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) +179: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) +179: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) +179: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) +179: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) +179: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) +179: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) +179: 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14) +179: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) +179: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) +179: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) +179: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) +179: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) +179: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) +179: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) +179: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) +179: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) +179: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) +179: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) +179: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) +179: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) +179: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) +179: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) +179: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) +179: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) +179: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) +179: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) +179: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) +179: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) +179: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) +179: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) +179: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) +179: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) +179: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) +179: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) +179: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) +179: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) +179: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) +179: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) +179: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) +179: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) +179: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) +179: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) +183: 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) +183: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) +183: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) +183: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) +183: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) +183: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) +183: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) +183: electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) +183: 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) +183: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) +183: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) +183: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) +183: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) +183: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) +183: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) +183: electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) +183: 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) +183: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) +183: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) +183: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) +183: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) +183: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) +183: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) +183: electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) +183: 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) +183: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) +183: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) +183: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) +183: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) +183: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) +183: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) +183: electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) +183: 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) +183: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) +183: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) +183: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) +183: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) +183: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) +183: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) +183: electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) +183: 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) +183: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) +183: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) +183: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) +181: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) +181: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) +181: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) +181: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) +181: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) +181: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) +181: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) +181: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) +181: 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) +181: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) +181: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) +181: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) +181: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) +181: oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) +181: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) +181: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) +181: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) +181: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) +181: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) +181: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) +181: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) +181: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) +181: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) +181: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) +181: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) +181: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) +181: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) +181: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) +181: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) +181: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) +181: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) +181: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) +181: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) +181: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) +181: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) +181: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) +181: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) +181: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) +181: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) +181: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) +181: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) +181: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) +181: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) +181: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) +179: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) +179: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) +179: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) +179: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) +179: 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01) +179: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) +179: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) +179: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) +179: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) +179: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) +179: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) +179: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) +179: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) +179: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) +179: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) +179: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) +179: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) +179: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) +179: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) +179: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) +179: 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94) +179: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) +179: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) +179: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) +179: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) +179: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) +179: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) +179: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) +179: 10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05) +179: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) +179: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) +179: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) +179: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) +179: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) +179: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) +179: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) +179: 11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61) +179: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) +179: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) +179: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) +179: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) +179: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) +179: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) +179: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) +179: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) +183: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) +183: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) +183: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) +183: electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) +183: 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) +183: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) +183: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) +183: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) +183: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) +183: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) +183: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) +183: electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) +183: 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) +183: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) +183: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) +183: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) +183: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) +183: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) +183: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) +183: electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) +183: 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) +183: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) +183: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) +183: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) +183: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) +183: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) +183: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) +183: electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) +183: 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) +183: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) +183: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) +183: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) +183: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) +183: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) +183: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) +183: electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) +183: 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) +183: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) +183: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) +183: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) +183: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) +183: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) +183: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) +183: electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) +183: 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) +181: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) +181: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) +181: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) +181: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) +181: 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89) +181: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) +181: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) +181: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) +181: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) +181: oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45) +181: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) +181: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) +181: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) +181: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) +181: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) +181: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) +181: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) +181: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) +181: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) +181: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) +181: 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19) +181: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) +181: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) +181: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) +181: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) +181: oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) +181: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) +181: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) +181: 10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44) +181: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) +181: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) +181: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) +181: torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04) +181: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) +181: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) +181: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) +181: 11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17) +181: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) +181: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) +181: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) +181: torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) +181: oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) +181: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) +181: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) +181: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) +179: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) +179: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) +179: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) +179: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) +179: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) +179: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) +179: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) +179: 13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45) +179: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) +179: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) +179: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) +179: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) +179: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) +179: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) +179: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) +179: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) +179: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) +179: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) +179: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) +179: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) +179: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) +179: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) +179: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) +179: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) +179: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) +179: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) +179: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) +179: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) +179: 16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96) +179: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) +179: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) +179: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) +179: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) +179: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) +179: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) +179: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) +179: 17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25) +179: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) +179: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) +179: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) +179: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) +179: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) +183: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) +183: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) +183: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) +183: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) +183: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) +183: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) +183: electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) +183: 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) +183: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) +183: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) +183: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) +183: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) +183: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) +183: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) +183: electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) +183: 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) +183: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) +183: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) +183: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) +183: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) +183: electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) +183: 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) +183: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) +183: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) +183: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) +183: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) +183: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) +183: electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) +183: 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) +183: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) +183: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) +183: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) +183: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) +183: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) +183: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) +183: electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) +183: 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) +183: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) +183: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) +183: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) +183: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) +183: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) +181: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) +181: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) +181: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) +181: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) +181: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) +181: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) +181: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) +181: 13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33) +181: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) +181: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) +181: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) +181: torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06) +181: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) +181: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) +181: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) +181: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) +181: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) +181: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) +181: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) +181: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) +181: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) +181: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) +181: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) +181: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) +181: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) +181: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) +181: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) +181: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) +181: 16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40) +181: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) +181: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) +181: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) +181: torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) +181: oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) +181: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) +181: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) +181: 17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53) +181: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) +181: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) +181: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) +181: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) +181: oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) +179: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) +179: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) +179: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) +179: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) +179: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) +179: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) +179: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) +179: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) +179: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) +179: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) +179: 19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42) +179: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) +179: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) +179: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) +179: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) +179: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) +179: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) +179: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) +179: 20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95) +179: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) +179: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) +179: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) +179: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) +179: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) +179: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) +179: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) +179: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) +179: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) +179: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) +179: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) +179: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) +179: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) +179: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) +179: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) +179: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) +179: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) +183: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) +183: electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) +183: 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) +183: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) +183: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) +183: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) +183: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) +183: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) +183: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) +183: electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) +183: 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) +183: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) +183: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) +183: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) +183: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) +183: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) +183: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) +183: electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) +183: 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) +183: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) +183: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) +183: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) +183: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) +183: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) +183: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) +183: electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) +183: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) +183: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) +183: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) +183: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) +183: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) +183: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) +183: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) +183: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) +183: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) +183: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) +179: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) +179: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) +179: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) +179: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) +179: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) +179: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) +179: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) +179: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) +179: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) +179: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) +179: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) +179: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) +179: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) +179: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) +179: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) +179: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) +179: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) +179: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) +179: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) +179: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) +179: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) +179: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) +179: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) +179: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) +179: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) +179: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) +179: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) +179: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) +179: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) +181: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) +181: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) +181: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) +181: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) +181: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) +181: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) +181: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) +181: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) +181: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) +181: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) +181: 19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38) +181: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) +181: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) +181: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) +181: torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) +181: oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) +181: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) +181: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) +181: 20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28) +181: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) +181: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) +181: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) +181: torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) +181: oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) +181: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) +181: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) +181: 21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01) +181: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) +181: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) +181: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) +181: torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) +181: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) +181: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) +181: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) +181: torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) +181: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) +183: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) +183: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) +183: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) +183: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) +183: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) +183: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) +183: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) +183: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) +183: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) +183: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) +183: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) +183: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) +183: electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) +183: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) +183: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) +183: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) +183: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) +183: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) +183: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) +183: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) +183: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) +183: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) +183: electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) +183: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) +183: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) +183: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) +183: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) +183: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) +179: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) +179: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) +179: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) +179: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) +179: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) +179: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) +179: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) +179: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) +179: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) +179: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) +179: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) +179: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) +179: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) +179: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) +179: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) +179: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) +179: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) +179: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) +179: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) +179: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) +179: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) +179: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) +179: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) +179: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) +179: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) +179: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) +179: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) +181: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) +181: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) +181: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) +181: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) +181: 24 ( 0.041, 0.038, -0.066) ( 0.041, 0.040, -0.065) ( 0.00, 0.01, 0.01) +181: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) +181: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) +181: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) +181: torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) +181: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) +181: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) +181: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) +181: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) +181: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) +181: 26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) +181: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) +181: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) +181: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) +181: torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) +181: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) +181: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) +181: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) +181: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) +181: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) +181: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) +181: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) +181: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) +181: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) +181: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) +183: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) +183: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) +183: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) +183: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) +183: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) +183: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) +183: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) +183: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) +183: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) +183: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) +183: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) +183: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) +183: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) +183: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) +183: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) +183: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) +183: electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) +183: 33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) +183: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) +183: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) +183: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) +183: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) +183: electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) +183: 34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) +183: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) +183: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) +183: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) +179: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) +179: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) +179: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) +179: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) +179: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) +179: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) +179: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) +179: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) +179: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) +179: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) +179: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) +179: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) +179: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) +179: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) +179: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) +179: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) +179: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) +179: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) +179: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) +179: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) +179: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) +179: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) +179: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) +179: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) +179: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) +179: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) +179: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) +179: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) +179: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) +179: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) +179: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) +179: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) +179: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) +181: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) +181: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) +181: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) +181: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) +181: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) +181: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) +181: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) +181: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) +181: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) +181: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) +181: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) +181: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) +181: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) +181: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) +181: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) +181: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) +181: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) +181: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) +181: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) +181: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) +181: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) +181: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) +181: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) +181: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) +181: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) +181: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) +181: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) +179: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) +179: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) +179: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) +179: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) +179: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) +179: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) +179: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) +179: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) +179: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) +179: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) +179: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) +179: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) +179: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) +179: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) +179: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) +179: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) +179: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) +179: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) +179: ok 24 # gradients +179: ok 25 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +183: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) +183: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) +183: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) +183: electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) +183: 35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) +183: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) +183: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) +183: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) +183: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) +183: electro ( 2.552, -2.816, 0.559) ( 2.552, -2.816, 0.559) ( 0.00, 0.00, 0.00) +183: 36 ( -0.111, 1.138, 0.003) ( -0.104, 1.142, 0.008) ( 0.07, 0.35, 0.00) +183: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) +183: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) +183: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) +183: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) +183: electro ( 0.045, -0.389, -0.005) ( 0.045, -0.389, -0.005) ( 0.00, 0.00, 0.00) +183: 37 ( -0.129, 0.971, 0.072) ( -0.124, 0.976, 0.078) ( 0.06, 0.47, 0.05) +183: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) +183: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) +183: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) +183: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) +183: electro ( 0.053, -0.310, -0.040) ( 0.053, -0.310, -0.040) ( 0.00, 0.00, 0.00) +183: 38 ( 0.456, -0.099, 0.104) ( 0.457, -0.097, 0.106) ( 0.05, 0.01, 0.02) +183: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) +183: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) +183: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) +183: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) +183: electro ( -0.156, 0.039, -0.036) ( -0.156, 0.039, -0.036) ( 0.00, 0.00, 0.00) +183: 39 ( 0.251, 0.090, -0.113) ( 0.254, 0.090, -0.111) ( 0.05, 0.01, 0.02) +183: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) +183: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) +183: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) +183: electro ( -0.085, -0.032, 0.042) ( -0.085, -0.032, 0.042) ( 0.00, 0.00, 0.00) +181: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) +181: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) +181: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) +181: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) +181: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) +181: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) +181: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) +181: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) +181: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) +181: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) +181: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) +181: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) +181: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) +181: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) +181: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) +181: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) +181: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) +181: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) +181: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) +181: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) +181: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) +181: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) +181: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) +181: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) +181: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) +181: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) +181: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) +181: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) +181: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) +181: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) +181: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) +181: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) +181: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) +183: 40 ( -0.318, -0.258, -0.145) ( -0.317, -0.256, -0.144) ( 0.04, 0.05, 0.02) +183: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) +183: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) +183: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) +183: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) +183: electro ( 0.096, 0.073, 0.060) ( 0.096, 0.073, 0.060) ( 0.00, 0.00, 0.00) +183: 41 ( -0.173, 0.248, -0.228) ( -0.172, 0.248, -0.225) ( 0.01, 0.01, 0.08) +183: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) +183: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) +183: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) +183: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) +183: electro ( 0.059, -0.086, 0.083) ( 0.059, -0.086, 0.083) ( 0.00, 0.00, 0.00) +183: 42 ( -0.367, 0.133, 0.950) ( -0.366, 0.134, 0.953) ( 0.02, 0.01, 0.31) +183: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) +183: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) +183: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) +183: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) +183: electro ( 0.127, -0.042, -0.330) ( 0.127, -0.042, -0.330) ( 0.00, 0.00, 0.00) +183: ok 24 # gradients +183: ok 25 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +179: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) +179: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) +179: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) +179: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) +179: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) +179: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) +179: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) +179: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) +179: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) +179: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) +179: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) +179: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) +179: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) +179: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) +179: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) +179: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) +179: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) +179: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) +179: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) +179: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) +179: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) +179: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) +179: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) +179: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) +179: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) +179: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) +179: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) +179: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) +179: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) +179: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) +179: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) +179: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) +179: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) +179: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) +179: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) +179: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) +179: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) +179: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) +179: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) +179: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) +179: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) +179: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) +179: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) +179: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) +181: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) +181: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) +181: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) +181: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) +181: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) +181: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) +181: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) +181: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) +181: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) +181: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) +181: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) +181: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) +181: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) +181: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) +181: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) +181: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) +181: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) +181: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) +181: ok 24 # gradients +181: ok 25 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +183: 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) +183: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) +183: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) +183: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) +183: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) +183: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) +183: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) +183: electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) +183: 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) +183: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) +183: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) +183: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) +183: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) +183: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) +183: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) +183: electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) +183: 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) +183: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) +183: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) +183: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) +183: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) +183: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) +183: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) +183: electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) +183: 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) +183: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) +183: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) +183: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) +183: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) +183: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) +183: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) +183: electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) +183: 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) +183: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) +183: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) +183: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) +183: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) +183: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) +183: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) +183: electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) +183: 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) +183: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) +183: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) +183: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) +179: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) +179: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) +179: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) +179: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) +179: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) +179: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) +179: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) +179: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) +179: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) +179: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) +179: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) +179: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) +179: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) +179: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) +179: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) +179: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) +179: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) +179: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) +179: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) +179: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) +179: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) +179: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) +179: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) +179: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) +179: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) +179: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) +179: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) +179: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) +179: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) +179: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) +179: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) +179: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) +179: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) +181: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) +181: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) +181: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) +181: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) +181: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) +181: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) +181: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) +181: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) +181: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) +181: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) +181: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) +181: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) +181: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) +181: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) +181: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) +181: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) +181: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) +181: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) +181: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) +181: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) +181: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) +181: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) +181: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) +181: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) +181: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) +181: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) +181: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) +181: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) +181: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) +181: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) +181: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) +181: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) +181: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) +181: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) +181: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) +181: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) +181: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) +181: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) +181: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) +181: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) +181: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) +181: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) +181: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) +181: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) +179: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) +179: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) +179: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) +179: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) +179: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) +179: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) +179: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) +179: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) +179: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) +179: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) +179: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) +179: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) +179: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) +179: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) +179: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) +179: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) +179: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) +179: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) +179: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) +179: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) +179: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) +179: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) +179: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) +179: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) +179: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) +179: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) +183: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) +183: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) +183: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) +183: electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) +183: 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) +183: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) +183: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) +183: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) +183: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) +183: electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) +183: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) +183: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) +183: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) +183: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) +183: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) +183: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) +183: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) +183: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) +183: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) +183: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) +183: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) +183: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) +183: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) +183: electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) +183: 11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) +183: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) +183: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) +183: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) +183: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) +183: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) +183: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) +183: electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) +183: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) +181: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) +181: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) +181: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) +181: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) +181: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) +181: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) +181: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) +181: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) +181: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) +181: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) +181: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) +181: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) +181: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) +181: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) +181: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) +181: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) +181: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) +181: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) +181: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) +181: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) +181: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) +181: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) +181: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) +181: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) +181: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) +181: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) +181: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) +181: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) +181: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) +181: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) +181: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) +181: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) +181: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) +179: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) +179: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) +179: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) +179: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) +179: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) +179: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) +179: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) +179: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) +179: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) +179: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) +179: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) +179: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) +179: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) +179: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) +179: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) +179: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) +179: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) +179: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) +179: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) +179: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) +179: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) +179: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) +179: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) +179: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) +179: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) +179: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) +179: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) +179: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) +179: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) +179: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) +179: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) +179: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) +179: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) +179: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) +179: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) +179: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) +179: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) +179: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) +179: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) +183: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) +183: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) +183: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) +183: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) +183: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) +183: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) +183: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) +183: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) +183: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) +183: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) +183: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) +183: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) +183: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) +183: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) +183: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) +183: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) +183: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) +183: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) +183: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) +183: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) +183: electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) +183: 17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) +183: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) +183: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) +183: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) +183: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) +181: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) +181: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) +181: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) +181: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) +181: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) +181: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) +181: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) +181: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) +181: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) +181: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) +181: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) +181: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) +181: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) +181: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) +181: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) +181: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) +181: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) +181: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) +181: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) +181: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) +181: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) +181: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) +181: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) +181: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) +181: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) +181: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) +179: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) +179: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) +179: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) +179: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) +179: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) +179: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) +179: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) +179: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) +179: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) +179: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) +179: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) +179: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) +179: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) +179: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) +179: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) +179: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) +179: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) +179: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) +179: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) +179: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) +179: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) +179: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) +179: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) +179: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) +179: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) +179: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) +179: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) +179: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) +179: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) +179: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) +179: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) +179: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) +179: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) +179: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) +179: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) +179: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) +179: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) +179: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) +179: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) +179: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) +179: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) +179: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) +183: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) +183: electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) +183: 18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) +183: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) +183: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) +183: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) +183: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) +183: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) +183: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) +183: electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) +183: 19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) +183: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) +183: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) +183: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) +183: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) +183: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) +183: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) +183: electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) +183: 20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) +183: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) +183: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) +183: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) +183: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) +183: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) +183: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) +183: electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) +183: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) +183: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) +183: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) +183: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) +183: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) +183: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) +183: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) +183: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) +183: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) +183: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) +183: electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) +183: 23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) +183: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) +181: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) +181: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) +181: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) +181: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) +181: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) +181: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) +181: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) +181: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) +181: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) +181: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) +181: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) +181: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) +181: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) +181: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) +181: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) +181: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) +181: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) +181: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) +181: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) +181: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) +181: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) +181: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) +181: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) +181: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) +181: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) +181: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) +181: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) +181: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) +181: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) +181: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) +181: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) +181: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) +181: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) +181: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) +181: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) +181: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) +181: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) +181: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) +181: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) +183: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) +183: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) +183: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) +183: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) +183: electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) +183: 24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) +183: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) +183: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) +183: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) +183: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) +183: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) +183: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) +183: electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) +183: 25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) +183: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) +183: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) +183: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) +183: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) +183: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) +183: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) +183: electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) +183: 26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) +183: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) +183: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) +183: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) +183: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) +183: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) +183: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) +183: electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) +183: 27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) +183: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) +183: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) +183: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) +183: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) +183: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) +183: electro ( -0.532, 0.139, -0.121) ( -0.532, 0.139, -0.121) ( 0.00, 0.00, 0.00) +183: 28 ( 0.659, 0.029, -0.865) ( 0.660, 0.029, -0.863) ( 0.05, 0.00, 0.16) +183: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) +183: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) +183: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) +183: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) +183: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) +179: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) +179: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) +179: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) +179: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) +179: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) +179: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) +179: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) +179: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) +179: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) +179: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) +179: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) +179: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) +179: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) +179: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) +179: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) +179: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) +179: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) +179: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) +179: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) +179: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) +179: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) +179: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) +179: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) +179: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) +179: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) +179: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) +179: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) +179: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) +179: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) +179: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) +179: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) +179: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) +179: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) +179: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) +179: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) +179: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) +179: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) +179: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) +179: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) +179: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) +181: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) +181: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) +181: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) +181: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) +181: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) +181: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) +181: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) +181: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) +181: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) +181: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) +181: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) +181: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) +181: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) +181: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) +181: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) +181: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) +181: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) +181: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) +181: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) +181: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) +181: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) +181: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) +181: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) +181: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) +181: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) +181: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) +181: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) +181: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) +181: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) +181: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) +181: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) +181: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) +181: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) +181: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) +181: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) +181: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) +181: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) +181: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) +181: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) +181: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) +181: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) +181: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) +179: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) +179: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) +179: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) +179: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) +179: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) +179: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) +179: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) +179: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) +179: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) +179: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) +179: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) +179: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) +179: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) +179: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 26 # gradients +179: ok 27 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +183: electro ( -0.166, 0.148, 0.264) ( -0.166, 0.148, 0.264) ( 0.00, 0.00, 0.00) +183: 29 ( 0.611, 0.630, 0.735) ( 0.594, 0.607, 0.737) ( 1.08, 1.46, 0.11) +183: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) +183: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) +183: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) +183: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) +183: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) +183: electro ( -0.075, -0.024, -0.223) ( -0.075, -0.024, -0.223) ( 0.00, 0.00, 0.00) +183: 30 ( -0.397, -0.419, 0.691) ( -0.398, -0.421, 0.695) ( 0.06, 0.10, 0.25) +183: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) +183: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) +183: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) +183: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) +183: electro ( 0.003, -0.015, -0.276) ( 0.003, -0.015, -0.276) ( 0.00, 0.00, 0.00) +183: 31 ( -0.704, 0.375, 0.383) ( -0.707, 0.370, 0.384) ( 0.17, 0.17, 0.04) +183: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) +183: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) +183: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) +183: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) +183: electro ( 0.170, -0.118, -0.094) ( 0.170, -0.118, -0.094) ( 0.00, 0.00, 0.00) +183: 32 ( 1.630, -4.947, 2.895) ( 1.690, -4.961, 2.864) ( 3.68, 0.29, 1.07) +183: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) +183: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) +183: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) +183: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) +183: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) +183: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) +183: electro ( -0.685, 1.480, -0.981) ( -0.685, 1.480, -0.981) ( 0.00, 0.00, 0.00) +183: 33 ( 0.265, -3.628, 2.174) ( 0.299, -3.635, 2.159) ( 0.90, 0.18, 0.67) +183: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) +183: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) +183: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) +183: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) +183: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) +183: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) +183: electro ( -0.069, 1.237, -0.752) ( -0.069, 1.237, -0.752) ( 0.00, 0.00, 0.00) +183: 34 ( -1.330, 1.205, -3.164) ( -1.324, 1.210, -3.159) ( 0.46, 0.42, 0.18) +183: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) +183: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) +183: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) +181: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) +181: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) +181: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) +181: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) +181: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) +181: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) +181: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) +181: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) +181: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) +181: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) +181: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) +181: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) +181: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) +181: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) +181: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) +181: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) +181: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) +181: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) +181: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) +181: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) +181: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) +181: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) +181: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) +181: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) +181: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) +181: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) +181: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) +181: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) +181: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) +181: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) +181: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) +181: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) +181: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) +181: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) +181: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) +181: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) +181: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) +181: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) +181: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) +181: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) +181: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) +183: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) +183: electro ( 0.573, -0.371, 1.082) ( 0.573, -0.371, 1.082) ( 0.00, 0.00, 0.00) +183: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) +183: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) +183: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) +183: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) +183: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) +183: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) +183: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) +183: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) +183: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) +183: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) +183: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) +183: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 26 # gradients +183: ok 27 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +17: /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr +18: 134 +181: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) +181: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) +181: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) +181: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) +181: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) +181: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) +181: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) +181: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) +181: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) +181: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) +181: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) +181: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) +181: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) +181: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) +181: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 26 # gradients +181: ok 27 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) +183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) +183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) +183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) +183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) +183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) +183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) +183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) +183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) +183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) +183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) +183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) +181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) +179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) +179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) +179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) +179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) +179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) +183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) +183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) +183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) +183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) +183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) +183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) +183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) +183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) +183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) +183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) +181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) +179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) +179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) +179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) +179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) +179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) +179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) +179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) +179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) +179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) +179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) +179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) +179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) +179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) +183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) +183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) +183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) +183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) +183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) +183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) +183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) +183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) +183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) +183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) +181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) +181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) +181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) +181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) +181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) +179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) +183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) +183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) +183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) +183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) +183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) +183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) +183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) +183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) +183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) +183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) +183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) +183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) +183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) +181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) +181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) +181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) +181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) +181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) +181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) +181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) +181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) +181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) +181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) +181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) +181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) +183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) +181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) +181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) +224: /build/reproducible-path/openbabel-3.1.1+dfsg/test/test_pybel.py:1: SyntaxWarning: invalid escape sequence '\P' +224: """Test OpenBabel Python bindings +224: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:1: SyntaxWarning: invalid escape sequence '\P' +224: """Test OpenBabel Python bindings +224: .........................============================== +224: *** Open Babel Warning in WriteMolecule +224: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. +224: .....============================== +224: *** Open Babel Error in SMARTSError +224: SMARTS Error: +224: [#NOEL][#NOEL] +224: ^ +224: +224: .... +224: ---------------------------------------------------------------------- +224: Ran 34 tests in 1250.834s +224: +224: OK +224: +222/229 Test #224: pybindtest__pybel ................ Passed 1251.41 sec +179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) +179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) +179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) +179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) +179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) +179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +179: ok 28 # gradients +179: ok 29 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +179: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) +179: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) +179: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) +179: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) +179: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) +179: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) +179: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) +179: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) +179: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) +179: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) +179: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) +179: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) +179: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) +179: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) +179: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) +179: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) +179: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) +179: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) +179: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) +179: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) +179: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) +179: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) +179: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) +179: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) +179: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) +179: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) +179: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) +179: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) +179: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) +179: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) +179: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) +179: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) +183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) +183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) +183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) +183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) +183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) +183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) +183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) +183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) +183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) +183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) +183: ok 28 # gradients +183: ok 29 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) +181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) +181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) +181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) +181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) +181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +181: ok 28 # gradients +181: ok 29 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) +179: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) +179: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) +179: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) +179: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) +179: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) +179: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) +179: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) +179: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) +179: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) +179: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) +179: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) +179: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) +179: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) +179: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) +179: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) +179: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) +179: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) +179: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) +179: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) +179: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) +179: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) +179: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) +179: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) +179: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) +179: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) +179: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) +179: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) +179: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) +179: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) +179: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) +179: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) +179: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) +179: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) +179: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) +179: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) +179: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) +179: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) +179: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) +179: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) +179: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) +179: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) +179: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) +179: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) +183: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) +183: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) +183: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) +183: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) +183: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +183: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) +183: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) +183: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) +183: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) +183: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +183: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) +183: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) +183: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) +183: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) +183: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) +183: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) +183: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) +183: electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) +183: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) +183: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) +183: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) +183: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) +183: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) +183: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) +183: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) +183: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) +183: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) +183: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) +183: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) +183: electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) +183: 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) +183: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) +183: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) +183: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) +181: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) +181: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) +181: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) +181: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) +181: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) +181: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) +181: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) +181: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) +181: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) +181: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) +181: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) +181: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) +181: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) +181: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) +181: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) +181: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) +181: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) +181: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) +181: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) +181: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) +181: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) +181: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) +181: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) +181: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) +181: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) +181: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) +181: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) +181: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) +181: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) +181: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) +181: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) +181: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) +179: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) +179: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) +179: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) +179: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) +179: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) +179: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) +179: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) +179: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) +179: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) +179: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) +179: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) +179: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) +179: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) +179: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) +179: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) +179: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) +179: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) +179: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) +179: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) +179: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) +179: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) +179: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) +179: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) +179: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) +179: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) +179: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) +179: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) +179: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) +179: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) +179: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) +179: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) +179: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) +179: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) +179: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) +179: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) +179: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) +183: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) +183: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) +183: electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) +183: 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) +183: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) +183: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) +183: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) +183: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) +183: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) +183: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) +183: electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) +183: 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) +183: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) +183: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) +183: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) +183: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) +183: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) +183: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) +183: electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) +183: 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) +183: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) +183: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) +183: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) +183: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) +183: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) +183: electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) +183: 10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) +183: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) +183: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) +183: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) +183: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) +183: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) +183: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) +183: electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) +183: 11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) +183: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) +183: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) +183: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) +183: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) +183: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) +183: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) +183: electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) +183: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) +181: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) +181: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) +181: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) +181: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) +181: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) +181: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) +181: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) +181: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) +181: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) +181: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) +181: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) +181: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) +181: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) +181: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) +181: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) +181: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) +181: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) +181: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) +181: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) +181: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) +181: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) +181: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) +181: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) +181: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) +181: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) +181: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) +181: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) +181: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) +181: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) +181: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) +181: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) +181: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) +181: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) +181: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) +181: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) +181: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) +181: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) +181: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) +181: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) +181: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) +181: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) +181: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) +181: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) +181: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) +179: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) +179: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) +179: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) +179: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) +179: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) +179: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) +179: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) +179: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +179: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) +179: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) +179: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) +179: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) +179: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) +179: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) +179: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) +179: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) +179: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) +179: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) +179: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) +179: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) +179: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) +179: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) +179: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) +183: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) +183: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) +183: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) +183: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) +183: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) +183: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) +183: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) +183: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) +183: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) +183: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) +183: electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) +183: 14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) +183: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) +183: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) +183: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) +183: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) +183: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) +183: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) +183: electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) +183: 15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) +183: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) +183: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) +183: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) +183: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) +183: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) +183: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) +183: electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) +183: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) +183: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) +183: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) +183: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) +183: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) +183: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) +183: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) +183: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) +181: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) +181: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) +181: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +181: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +181: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) +181: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) +181: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) +181: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) +181: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) +181: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) +181: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) +181: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) +181: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) +181: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) +181: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) +181: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) +181: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) +181: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) +181: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) +181: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) +181: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) +181: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) +181: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) +181: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) +181: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) +181: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) +181: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) +181: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) +181: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) +181: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) +181: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) +181: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) +181: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) +181: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) +181: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) +181: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) +179: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) +179: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) +179: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) +179: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) +179: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) +179: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) +179: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) +179: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) +179: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) +179: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) +179: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) +179: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) +179: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) +179: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) +179: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) +179: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) +179: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) +179: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) +179: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) +179: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) +179: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) +179: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) +179: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) +179: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) +179: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) +179: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) +179: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) +179: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) +179: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) +179: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) +179: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) +179: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) +179: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) +179: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) +179: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) +183: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) +183: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) +183: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) +183: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) +183: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) +183: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) +183: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) +183: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) +183: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) +183: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) +183: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) +183: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) +183: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) +183: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) +183: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) +183: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) +183: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) +183: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) +183: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) +181: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +181: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) +181: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) +181: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) +181: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) +181: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) +181: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) +181: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +181: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) +181: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) +181: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) +181: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) +181: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +181: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) +181: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) +181: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) +181: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) +181: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) -180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) -180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) -180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) -180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) -180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) -180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) -180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) -180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) -180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) -180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) -180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) -180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) -180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) -180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) -180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) -180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) -180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) -180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) -180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) -180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) -180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) -182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) -182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) -182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) -182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) -182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) -182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) -182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) -182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) -182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) -182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) -182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) -182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) -182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) -182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) -182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) -182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) -182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) -182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) -182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) -182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) -182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) -182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) +181: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) +181: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) +181: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) +181: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) +181: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) +181: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) +179: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) +179: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) +179: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) +179: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) +179: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) +179: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) +179: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) +179: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) +179: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) +179: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) +179: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) +179: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) +179: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) +179: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) +179: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) +179: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) +179: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) +179: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) +179: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) +179: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) +179: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) +179: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) +179: ok 30 # gradients +179: ok 31 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +183: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) +183: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) +183: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +183: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) +183: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) +183: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) +183: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) +183: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +183: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) +183: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) +183: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) +183: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) +183: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) +183: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) +183: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) +183: electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) +183: 26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) +183: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) +183: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) +183: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) +183: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) +183: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) +183: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) +183: electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) +183: 27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) +183: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) +183: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) +183: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) +183: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) +183: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) +183: electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) +183: 28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) +183: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) +183: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) +183: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) +183: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) +183: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) +183: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) +181: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) +181: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) +181: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) +181: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) +181: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) +181: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) +181: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) +181: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) +181: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) +181: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) +181: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) +181: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) +181: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) +181: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) +181: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) +181: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) +181: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) +181: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) +181: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) +181: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) +181: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) +181: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) +181: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) +181: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) +181: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) +181: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) +181: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) +181: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) +181: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) +181: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) +181: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) +181: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) +181: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) +181: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) +181: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) +181: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) +179: 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) +179: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) +179: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) +179: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) +179: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) +179: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) +179: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) +179: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) +179: 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) +179: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) +179: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) +179: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) +179: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) +179: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) +179: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) +179: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) +179: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) +179: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) +179: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) +179: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) +179: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) +179: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) +179: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) +179: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) +179: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) +179: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) +179: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) +179: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) +179: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) +179: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) +183: electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) +183: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) +183: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) +183: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) +183: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) +183: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +183: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) +183: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) +183: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) +183: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) +183: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) +183: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) +183: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) +183: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) 183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +183: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) +183: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) +183: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) +183: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) +183: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) +183: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) +183: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) +183: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) +183: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) +183: electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) +183: ok 30 # gradients +183: ok 31 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) +181: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) +181: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) +181: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) +181: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) +181: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) +181: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) +181: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) +181: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) +181: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) +181: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) +181: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) +181: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) +181: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) +181: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) +181: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) +181: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) +181: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) +181: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) +181: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) +181: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) +181: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) +181: ok 30 # gradients +181: ok 31 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) +179: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) +179: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) +179: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) +179: 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) +179: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) +179: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) +179: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) +179: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) +179: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) +179: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) +179: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) +179: 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) +179: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) +179: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) +179: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) +179: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) +179: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) +179: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) +179: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) +179: 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) +179: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) +179: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) +179: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) +179: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) +179: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) +179: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) +179: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) +179: 10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) +179: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) +179: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) +179: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) +179: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) +179: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) +179: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) +179: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) +179: 11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) +179: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) +179: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) +179: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) +179: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) +179: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) +179: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) +179: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) +179: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) +183: 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) +183: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) +183: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) +183: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) +183: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) +183: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) +183: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) +183: electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) +183: 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) +183: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) +183: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) +183: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) +183: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) +183: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) +183: electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) +183: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) +183: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) +183: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) +183: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) +183: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +183: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) +183: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) +183: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) +183: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) +183: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) +183: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) +183: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) +183: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) +183: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) +183: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) +183: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) +183: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) +181: 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) +181: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) +181: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) +181: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) +181: torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) +181: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) +181: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) +181: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) +181: 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) +181: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) +181: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) +181: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) +181: torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) +181: oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) +181: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) +181: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) +181: 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) +181: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) +181: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) +181: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) +181: torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) +181: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) +181: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) +181: torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) +181: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) +181: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) +181: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) +181: torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) +181: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) +181: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) +181: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) +179: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) +179: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) +179: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) +179: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +179: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) +179: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) +179: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) +179: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) +179: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +179: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) +179: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) +179: 14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) +179: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) +179: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) +179: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) +179: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) +179: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) +179: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) +179: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) +179: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) +179: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) +179: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) +179: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) +179: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) +179: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) +179: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) +179: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) +179: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) +179: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) +179: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) +179: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) +179: 17 ( 0.022, -0.029, -0.074) ( 0.027, -0.025, -0.069) ( 0.01, 0.01, 0.03) +179: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) +179: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) +179: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) +179: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) +183: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) +183: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) +183: electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) +183: 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) +183: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) +183: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) +183: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) +183: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) +183: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) +183: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) +183: electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) +183: 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) +183: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) +183: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) +183: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) +183: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) +183: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) +183: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) +183: electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) +183: 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) +183: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) +183: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) +183: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) +183: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) +183: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) +183: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) +183: electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) +183: 10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) +183: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) +183: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) +183: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) +183: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) +183: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) +183: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) +183: electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) +183: 11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) +183: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) +183: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) +183: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) +183: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) +183: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) +183: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) +183: electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) +183: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) +181: torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) +181: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) +181: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) +181: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) +181: 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) +181: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) +181: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) +181: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) +181: torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) +181: oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) +181: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) +181: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) +181: 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) +181: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) +181: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) +181: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) +181: torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) +181: oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) +181: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) +181: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) +181: 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) +181: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) +181: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) +181: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) +181: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) +181: oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) +181: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) +181: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) +181: 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) +181: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) +181: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) +181: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) +181: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) +181: oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) +181: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) +181: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) +181: 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) +181: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) +181: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) +181: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) +181: torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) +181: oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) +181: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) +181: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) +181: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) +179: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) +179: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) +179: 18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) +179: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) +179: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) +179: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) +179: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) +179: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) +179: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) +179: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) +179: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) +179: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) +179: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) +179: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) +179: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +179: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) +179: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) +179: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) +179: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) +179: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +179: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( 1.073, 0.070, -0.862) ( 0.111, -0.108, -0.067) (89.62, 1.25, 68.53) +179: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) +179: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) +179: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) +179: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) +179: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) +179: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) +179: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) +179: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) +179: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) +179: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) +179: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) +179: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) +179: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) +183: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) +183: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) +183: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) +183: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) +183: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) +183: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) +183: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) +183: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) +183: electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) +183: 14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) +183: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) +183: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) +183: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) +183: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) +183: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) +183: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) +183: electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) +183: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) +183: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) +183: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) +183: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) +183: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) +183: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) +183: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) +183: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) +183: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) +183: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) +183: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) +183: electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) +183: 17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) +183: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) +183: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) +183: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) +183: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) +181: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) +181: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) +181: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +181: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +181: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) +181: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) +181: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) +181: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) +181: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) +181: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) +181: 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) +181: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) +181: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) +181: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) +181: torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) +181: oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) +181: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) +181: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) +181: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) +181: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) +181: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) +181: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) +181: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) +181: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) +181: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) +181: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) +181: torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) +181: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) +181: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) +181: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) +181: 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) +181: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) +181: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) +181: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) +181: torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +179: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) +179: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) +179: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) +179: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) +179: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) +179: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) +179: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) +179: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) +179: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) +179: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) +179: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) +179: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) +179: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) +179: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) +179: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) +179: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) +179: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) +179: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) +179: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) +179: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) +179: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) +179: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) +179: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) +179: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) +179: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) +179: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) +183: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) +183: electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) +183: 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) +183: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) +183: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) +183: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) +183: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) +183: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) +183: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) +183: electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) +183: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) +183: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) +183: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) +183: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) +183: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) +183: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) +183: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) +183: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) +183: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) +183: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) +183: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) +183: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) +183: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) +183: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) +183: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) +183: electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) +183: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) +183: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) +183: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) +183: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) +183: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) +183: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) +179: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) +179: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) +179: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) +179: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) +179: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) +179: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) +179: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) +179: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) +179: 31 ( -0.560, 0.014, 0.551) ( -0.085, 0.116, 0.170) (26.59, 0.14, 20.99) +179: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) +179: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) +179: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) +179: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) +179: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) +179: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) +179: ok 32 # gradients +179: ok 33 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +181: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) +181: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) +181: 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) +181: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) +181: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) +181: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) +181: torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) +181: oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) +181: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) +181: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) +181: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) +181: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) +181: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) +181: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) +181: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) +181: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) +181: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) +181: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) +181: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +181: 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) +181: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) +181: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) +181: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) +181: torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) +181: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) +181: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) +181: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) +181: 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) +181: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) +181: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) +181: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) +181: torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) -180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) -180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) -180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) -180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) -180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) -180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) -180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) -180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) -180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) -180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) -180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) -180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) -180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) -180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) -180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) -180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) -180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) -180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) -180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) -180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) -180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) -182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) -182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) -182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) -182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) -182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) -182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) -182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) -182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) -182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) -182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) -182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) -182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) -182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) -182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) -182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) -182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) -182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) -182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) -182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) -182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) -182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) -182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +181: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) +181: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) +183: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) +183: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) +183: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) +183: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) +183: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) +183: electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) +183: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) +183: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) +183: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) +183: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) +183: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) +183: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) +183: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) +183: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) +183: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) -183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) -183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) -183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) -183: ok 14 # gradients -183: ok 15 # energy +183: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) +183: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) +183: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) +183: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) +183: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) +183: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) +183: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) +183: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) +183: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) +183: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) +183: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) +183: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) +183: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) +181: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) +181: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) +181: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) +181: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) +181: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) +181: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) +181: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) +181: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) +181: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) +181: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) +181: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) +181: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) +181: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) +181: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) +181: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) +181: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) +181: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) +181: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) +181: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) +181: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) +181: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) +181: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) +181: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) +181: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) +181: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) +181: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) +179: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) +179: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) +179: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) +179: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +179: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) +179: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) +179: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) +179: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) +179: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) +179: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) +179: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) +179: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) +179: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) +179: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) +179: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) +179: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) +179: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) +179: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) +179: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) +179: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) +179: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) +179: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) +179: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) +179: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) +179: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) +179: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) +179: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) +179: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) +179: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) +179: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) +179: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) +179: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) +179: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) +179: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) +179: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) +179: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) +179: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) +179: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) +179: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) +183: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) +183: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) +183: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) +183: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) +183: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) +183: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) +183: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) +183: electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) +183: 31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) +183: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) +183: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) +183: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) +183: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) +183: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) +183: electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) +183: ok 32 # gradients +183: ok 33 # energy 183: ---------------------------------------------------------------------------------------- 183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- -179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) +181: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) +181: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) +181: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) +181: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) +181: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) +181: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) +181: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) +181: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) +181: 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) +181: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) +181: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) +181: torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) +181: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) +181: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) +181: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) +181: ok 32 # gradients +181: ok 33 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) +179: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) +179: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) +179: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) +179: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) +179: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) +179: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) +179: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) +179: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) +179: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) +179: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) +179: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) +179: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) +179: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) +179: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) +179: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) +179: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) +179: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) +179: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) +179: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) +179: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) +179: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) +179: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) +179: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) +179: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) +179: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) +179: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) +179: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) +179: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) +179: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) +179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) +179: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) +179: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) +181: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) +181: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) +181: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) +181: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +181: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) +181: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) +181: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) +181: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) +181: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) +181: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) +181: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) +181: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) +181: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) +181: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) +181: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) +181: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) +181: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) +181: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) +181: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) +181: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) +181: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) +181: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) +181: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) +181: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) +181: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) +181: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) +181: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) +181: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) +181: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) +181: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) +181: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) +181: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) +181: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) +181: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) +181: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) +181: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) +181: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) +181: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) +181: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) +183: 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) +183: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) +183: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) +183: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) +183: electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) +183: 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) +183: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) +183: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) +183: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) +183: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) +183: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) +183: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) +183: electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) +183: 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) +183: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) +183: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) +183: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) +183: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) +183: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) +183: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) +183: electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) +183: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) +183: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) +183: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) +183: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) +183: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) +183: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) +183: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) +183: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) +183: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) +183: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) +183: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) +183: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) +183: electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) +183: 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) +183: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) +183: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) +183: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) +179: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) +179: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) +179: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) +179: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +179: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) +179: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) +179: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) +179: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) +179: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) +179: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) +179: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) +179: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) +179: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) +179: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) +179: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) +179: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) +179: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) +179: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) +179: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) +179: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) +179: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) +179: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) +179: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) +179: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) +179: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) +179: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) +179: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) +179: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) +179: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) +179: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) +179: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) +179: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) +179: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) +179: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) +179: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) +181: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) +181: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) +181: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) +181: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) +181: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) +181: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) +181: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) +181: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) +181: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) +181: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) +181: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) +181: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) +181: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) +181: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) +181: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) +181: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) +181: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) +181: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) +181: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) +181: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) +181: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) +181: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) +181: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) +181: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) +181: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) +181: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) +181: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) +181: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) +181: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) +181: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) +181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) +181: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) +181: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) +183: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) +183: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) +183: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) +183: electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) +183: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) +183: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) +183: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) +183: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) +183: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) +183: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) +183: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) +183: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) +183: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) +183: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) +183: electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) +183: 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) +183: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) +183: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) +183: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) +183: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) +183: electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) +183: 10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) +183: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) +183: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) +183: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) +183: electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) +183: 11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) +183: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) +183: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) +183: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) +183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) +183: electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) +183: 12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) +179: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) +179: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) +179: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) +179: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) +179: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) +179: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) +179: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) +179: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) +179: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) +179: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) +179: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) +179: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) +179: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) +179: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) +179: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) +179: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) +179: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) +179: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) +179: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) +179: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) +179: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) +179: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) +179: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) +179: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) +179: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) +179: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) +179: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) +179: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) +179: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) +179: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) +179: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) +179: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) +179: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +179: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) +179: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) +181: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) +181: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) +181: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) +181: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +181: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) +181: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) +181: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) +181: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) +181: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) +181: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) +181: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) +181: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) +181: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) +181: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) +181: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) +181: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) +181: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) +181: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) +181: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) +181: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) +181: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) +181: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) +181: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) +181: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) +181: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) +181: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) +181: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) +181: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) +181: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) +181: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) +181: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) +181: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) +181: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) +181: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) +181: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) +183: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) +183: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) +183: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) +183: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +183: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) +183: electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) +183: 13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) +183: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) +183: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) +183: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) +183: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) +183: electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) +183: 14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) +183: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) +183: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) +183: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) +183: electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) +183: 15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) +183: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) +183: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) +183: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) +183: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) +183: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) +183: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) +183: electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) +183: 16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) +183: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) +183: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) +183: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) +183: electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) +183: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) +183: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) +183: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) +183: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) +179: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) +179: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) +179: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) -179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) -179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) -179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) -179: ok 14 # gradients -179: ok 15 # energy +179: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) +179: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) +179: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) +179: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) +179: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) +179: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) +179: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) +179: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) +179: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) +179: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) +179: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) +179: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) +179: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) +179: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) +179: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) +179: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 34 # gradients +179: ok 35 # energy 179: ---------------------------------------------------------------------------------------- 179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- -181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +181: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) +181: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) +181: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) +181: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) +181: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) +181: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) +181: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) +181: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) +181: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) +181: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) +181: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) +181: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) +181: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) +181: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) +181: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) +181: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) +181: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) +181: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) +181: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) +181: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) +181: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) +181: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) +181: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) +181: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) +181: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) +181: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) +181: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) +181: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) +181: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) +181: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) +181: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) +181: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) +181: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) -181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) -181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) -181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +181: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) +181: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) +183: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) +183: electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) +183: 18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) +183: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) +183: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) +183: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) +183: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) +183: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) +183: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) +183: electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) +183: 19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) +183: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) +183: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) +183: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) +183: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) +183: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) +183: electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) +183: 20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) +183: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) +183: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) +183: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) +183: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) +183: electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) +183: 21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) +183: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) +183: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) +183: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) +183: electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) +183: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) +183: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) +183: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) +183: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) +183: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) +183: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) +179: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) +179: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) +179: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) +179: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) +179: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) +179: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) +179: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) +179: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) +179: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) +179: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) +179: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) +179: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) +179: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) +179: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) +179: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) +179: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) +179: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) +179: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) +179: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) +179: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) +179: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) +179: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) +179: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) +179: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) +179: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) +179: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) +179: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) +179: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) +179: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) +179: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) +179: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) +179: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) +179: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) +179: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) +181: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) +181: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) +181: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) +181: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) +181: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) +181: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) +181: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) +181: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) +181: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) +181: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) +181: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) +181: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) +181: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) +181: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) -181: ok 14 # gradients -181: ok 15 # energy +181: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) +181: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) +181: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) +181: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) +181: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 34 # gradients +181: ok 35 # energy 181: ---------------------------------------------------------------------------------------- 181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) -180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) -180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) -180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) -180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) -180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) -180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) -180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) -180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) -180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) -180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) -180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) -180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 14 # gradients -180: ok 15 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : vuwxug.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) -182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) -182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) -182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) -182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) -182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) -182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) -182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) -182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) -182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) -182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) -182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 14 # gradients -182: ok 15 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : vuwxug.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) -183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) -183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) -183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) -183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) -183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) -183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) -183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) -183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) -183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) -183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) -179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) -179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) -179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) -179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) -179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) -179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) -179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) -179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) -179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) -179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) -179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) -181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) -181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) -181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) -181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) -181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) -181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) -181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) -181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) -181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) -181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) -181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) -180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) -180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) -180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) -180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) -180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) -180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) -180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) -180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) -180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) -180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) -180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) -180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) -180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) -180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) -180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) -180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) -180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) -180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) -180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) -180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) -180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) -180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) -180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) -180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) -180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) -180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) -180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) -180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) -180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) -180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) -180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) -180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) -180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) -180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) -180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) -180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) -180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) -180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) -180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) -180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) -180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) -180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) -180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) -182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) -182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) -182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) -182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) -182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) -182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) -182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) -182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) -182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) -182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) -182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) -182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) -182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) -182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) -182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) -182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) -182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) -182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) -182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) -182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) -182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) -182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) -182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) -182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) -182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) -182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) -182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) -182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) -182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) -182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) -182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) -182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) -182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) -182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) -182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) -182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) -182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) -182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) -182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) -182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) -182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) -182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) -182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) -182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) -183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) -183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) -183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) -183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) -183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) -183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) -183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) -183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) -183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) -183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) -183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) -183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) -179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) -179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) -179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) -179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) -179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) -179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) -179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) -179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) -179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) -179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) -179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) -179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) -181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) -181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) -181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) -181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) -181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) -181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) -181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) -181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) -181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) -181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) -181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) -181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) -180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) -180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) -180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) -180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) -180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) -180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) -180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) -180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) -180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) -180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) -180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) -180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) -180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) -180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) -180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) -180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) -180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) -180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) -180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) -180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) -180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) -180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) -180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) -180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) -180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) -180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) -180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) -180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) -180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) -180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) -180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) -180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) -180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) -180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) -180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) -180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) -180: ok 16 # gradients -219/229 Test #180: test_ffmmff94_2 .................. Passed 1446.55 sec -182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) -182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) -182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) -182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) -182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) -182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) -182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) -182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) -182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) -182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) -182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) -182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) -182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) -182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) -182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) -182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) -182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) -182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) -182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) -182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) -182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) -182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) -182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) -182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) -182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) -182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) -182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) -182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) -182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) -182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) -182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) -182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) -182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) -182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) -182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) -182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) -182: ok 16 # gradients -220/229 Test #182: test_ffmmff94_4 .................. Passed 1449.09 sec -183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) -183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) -183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) -183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) -183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) -183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) -183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) -183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) -183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) -183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) -183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) -179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) -179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) -179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) -179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) -179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) -179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) -179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) -179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) -179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) -179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) -181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) -181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) -181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) -181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) -181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) -181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) -181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) -181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) -181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) -181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -221/229 Test #17: test_builder_1 ...................***Timeout 1500.06 sec +183: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) +183: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) +183: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) +183: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) +183: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) +183: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) +183: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) +183: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) +183: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) +183: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) +183: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) +183: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) +183: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) +183: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) +183: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) +183: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) +183: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) +183: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 34 # gradients +183: ok 35 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +179: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) +179: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) +179: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) +179: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) +179: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) +179: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) +179: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) +179: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) +179: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) +179: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) +179: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) +179: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) +179: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) +179: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) +179: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) +179: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) +179: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) +179: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) +179: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) +179: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) +179: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) +179: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) +179: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) +179: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) +179: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) +179: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) +179: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) +179: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) +179: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) +179: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) +179: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) +179: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) +179: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) +179: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) +179: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) +179: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) +181: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) +181: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) +181: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) +181: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) +181: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) +181: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) +181: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) +181: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) +181: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) +181: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) +181: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) +181: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) +181: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) +181: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) +181: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) +181: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) +181: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) +181: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) +181: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) +181: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) +181: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) +181: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) +181: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) +181: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) +181: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) +181: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) +181: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) +181: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) +181: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) +181: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) +181: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) +181: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) +181: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) +181: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) +17: /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +183: 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) +183: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) +183: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) +183: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) +183: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) +183: electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) +183: 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) +183: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) +183: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) +183: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) +183: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) +183: electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) +183: 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) +183: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) +183: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) +183: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) +183: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) +183: electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) +183: 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) +183: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) +183: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) +183: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) +183: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) +183: electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) +183: 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) +183: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) +183: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) +183: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) +183: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) +183: electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) +183: 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) +183: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) +183: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) +183: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) +179: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) +179: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) +179: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) +179: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) +179: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) +179: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) +179: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) +179: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) +179: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) +179: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) +179: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) +179: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) +179: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) +179: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) +179: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) +179: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) +179: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) +179: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) +179: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) +179: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) +179: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) +179: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) +179: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) +179: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) +179: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) +179: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) +179: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) +179: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) +179: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) +179: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) +179: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) +179: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) +179: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) +179: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) +179: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) +179: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) +179: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) +179: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) +179: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) +179: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) +179: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) +179: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) +179: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) +179: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) +179: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) +181: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) +181: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) +181: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) +181: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) +181: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) +181: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) +181: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) +181: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) +181: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) +181: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) +181: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) +181: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) +181: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) +181: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) +181: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) +181: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) +181: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) +181: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) +181: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) +181: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) +181: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) +181: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) +181: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) +181: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) +181: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) +181: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) +181: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) +181: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) +181: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) +181: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) +181: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) +181: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) +181: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) +181: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) +181: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) +181: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) +18: 133 +183: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) +183: electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) +183: 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) +183: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) +183: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) +183: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) +183: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) +183: electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) +183: 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) +183: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) +183: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) +183: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) +183: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) +183: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) +183: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) +183: electro ( -2.852, 1.333, -0.654) ( -2.852, 1.333, -0.654) ( 0.00, 0.00, 0.00) +183: 9 ( 8.282, -17.496, -4.338) ( 8.284, -17.494, -4.331) ( 0.02, 0.01, 0.14) +183: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) +183: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) +183: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) +183: electro ( -0.854, -0.519, -2.230) ( -0.854, -0.519, -2.230) ( 0.00, 0.00, 0.00) +183: 10 ( 12.548, 0.140, -14.985) ( 12.549, 0.147, -14.984) ( 0.01, 0.10, 0.01) +183: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) +183: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) +183: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) +183: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) +183: electro ( -0.689, -2.068, -1.261) ( -0.689, -2.068, -1.261) ( 0.00, 0.00, 0.00) +183: 11 (-10.575, -8.846, -5.661) (-10.571, -8.813, -5.772) ( 0.03, 0.38, 1.96) +183: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) +183: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) +183: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) +183: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) +183: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) +183: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) +183: electro ( -0.021, -0.018, -0.016) ( -0.021, -0.018, -0.016) ( 0.00, 0.00, 0.00) +183: 12 (-24.157, 0.640, -1.425) (-24.149, 0.633, -1.363) ( 0.03, 0.45, 4.37) +179: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) +179: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) +179: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) +179: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) +179: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) +179: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) +179: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) +179: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) +179: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) +179: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) +179: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) +179: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) +179: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) +179: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) +179: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) +179: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) +179: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) +179: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) +179: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) +179: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) +179: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) +179: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) +179: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) +179: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) +179: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) +179: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) +179: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) +179: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) +179: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) +179: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) +179: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) +179: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) +179: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) +179: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) +179: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) +179: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) +179: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) +179: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) +181: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) +181: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) +181: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) +181: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) +181: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) +181: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) +181: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) +181: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) +181: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) +181: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) +181: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) +181: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) +181: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) +181: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) +181: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) +181: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) +181: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) +181: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) +181: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) +181: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) +181: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) +181: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) +181: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) +181: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) +181: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) +181: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) +181: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) +181: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) +181: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) +181: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) +181: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) +181: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) +181: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) +181: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) +181: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) +181: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) +181: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) +181: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) +181: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) +181: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) +181: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) +181: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) +181: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) +181: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) +181: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) +183: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) +183: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) +183: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) +183: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) +183: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) +183: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) +183: electro ( 0.966, -0.478, -0.270) ( 0.966, -0.478, -0.270) ( 0.00, 0.00, 0.00) +183: 13 ( 9.671, -18.090, -9.125) ( 9.679, -18.096, -9.073) ( 0.08, 0.03, 0.57) +183: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) +183: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) +183: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) +183: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) +183: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) +183: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) +183: electro ( 0.455, -0.149, -0.044) ( 0.455, -0.149, -0.044) ( 0.00, 0.00, 0.00) +183: 14 (-13.663, -2.396, 4.950) (-13.657, -2.371, 4.880) ( 0.04, 1.04, 1.41) +183: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) +183: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) +183: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) +183: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) +183: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) +183: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) +183: electro ( 0.030, 0.111, -0.061) ( 0.030, 0.111, -0.061) ( 0.00, 0.00, 0.00) +183: 15 ( 13.797, -14.175, -4.609) ( 13.759, -14.176, -4.431) ( 0.28, 0.01, 3.87) +183: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) +183: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) +183: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) +183: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) +183: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) +183: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) +183: electro ( -0.432, 0.129, -0.052) ( -0.432, 0.129, -0.052) ( 0.00, 0.00, 0.00) +183: 16 (-18.628, 20.328, 6.654) (-18.621, 20.351, 6.601) ( 0.04, 0.11, 0.80) +183: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) +183: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) +183: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) +183: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) +183: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) +183: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) +183: electro ( 0.588, -0.473, -0.110) ( 0.588, -0.473, -0.110) ( 0.00, 0.00, 0.00) +183: 17 ( -6.589, 20.521, 5.019) ( -6.584, 20.520, 5.042) ( 0.08, 0.00, 0.45) +183: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) +183: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) +183: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) +183: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) +183: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) +179: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) +179: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) +179: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) +179: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) +179: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) +179: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) +179: 24 (-10.794, 46.348, -6.929) (-10.714, 46.344, -7.100) ( 0.74, 0.01, 2.47) +179: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) +179: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) +179: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) +179: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) +179: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) +179: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) +179: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) +179: 25 ( 3.373, -52.861, 6.703) ( 3.261, -52.831, 7.013) ( 3.32, 0.06, 4.61) +179: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) +179: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) +179: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) +179: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) +179: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) +179: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) +179: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) +179: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) +179: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) +179: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) +179: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) +179: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) +179: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) +179: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) +179: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) +179: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) +179: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) +179: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) +179: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) +179: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) +179: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) +179: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) +179: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) +179: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) +179: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) +179: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) +179: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) +179: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) +179: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) +179: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) +181: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) +181: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) +181: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) +181: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) +181: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) +181: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) +181: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) +181: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) +181: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) +181: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) +181: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) +181: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) +181: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) +181: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) +181: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) +181: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) +181: torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) +181: oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) +181: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) +181: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) +181: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) +181: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) +181: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) +181: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) +181: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) +181: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) +181: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) +181: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) +181: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) +181: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) +181: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) +181: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) +181: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) +181: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) +181: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) +181: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) +181: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) +181: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) +183: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) +183: electro ( -0.048, 0.362, 0.971) ( -0.048, 0.362, 0.971) ( 0.00, 0.00, 0.00) +183: 18 ( 4.901, -9.780, -7.635) ( 4.906, -9.775, -7.629) ( 0.12, 0.05, 0.07) +183: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) +183: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) +183: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) +183: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) +183: electro ( 0.296, -0.282, -0.155) ( 0.296, -0.282, -0.155) ( 0.00, 0.00, 0.00) +183: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) +183: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) +183: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) +183: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) +183: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 (-13.410, 36.890, -6.616) (-13.231, 36.875, -7.066) ( 1.34, 0.04, 6.81) +183: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) +183: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) +183: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) +183: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) +183: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) +183: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) +183: electro ( 2.129, -0.052, 0.444) ( 2.129, -0.052, 0.444) ( 0.00, 0.00, 0.00) +183: 21 (-27.162, 29.352, -13.784) (-27.190, 29.364, -13.696) ( 0.10, 0.04, 0.64) +183: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) +183: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) +183: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) +183: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) +183: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) +183: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) +183: electro ( 1.398, -1.371, 0.911) ( 1.398, -1.371, 0.911) ( 0.00, 0.00, 0.00) +183: 22 ( 25.373, -3.530, 11.099) ( 25.354, -3.518, 11.172) ( 0.08, 0.35, 0.65) +183: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) +183: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) +183: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) +183: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) +183: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) +183: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) +183: electro ( 0.200, -0.470, 0.097) ( 0.200, -0.470, 0.097) ( 0.00, 0.00, 0.00) +183: 23 (-25.753, -35.180, -7.611) (-25.763, -35.169, -7.561) ( 0.04, 0.03, 0.66) +183: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) +179: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) +179: 29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) +179: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) +179: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) +179: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) +179: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) +179: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) +179: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) +179: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) +179: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) +179: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) +179: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) +179: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) +179: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) +179: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) +179: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) +179: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) +179: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) +179: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) +179: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) +179: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) +179: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) +179: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) +179: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) +179: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) +179: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) +179: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) +179: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) +179: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) +179: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) +179: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) +179: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) +179: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) +179: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) +179: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) +179: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) +179: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) +223/229 Test #17: test_builder_1 ...................***Timeout 1500.02 sec Starting forcefield.sdf /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr +/Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +/Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr +/Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -222/229 Test #18: test_builder_2 ...................***Timeout 1500.07 sec +224/229 Test #18: test_builder_2 ...................***Timeout 1500.02 sec Starting filterset.sdf 56 137 +135 +134 +133 -223/229 Test #179: test_ffmmff94_1 ..................***Timeout 1500.21 sec +225/229 Test #179: test_ffmmff94_1 ..................***Timeout 1499.98 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- @@ -159823,7 +169871,7 @@ angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) @@ -159927,7 +169975,7 @@ angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) @@ -159943,15 +169991,15 @@ angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) @@ -159961,45 +170009,45 @@ torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) @@ -160007,15 +170055,15 @@ angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) @@ -160023,9 +170071,9 @@ angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -160089,7 +170137,7 @@ strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) - vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) @@ -160154,8 +170202,8 @@ strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) - vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) @@ -160201,7 +170249,7 @@ angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) @@ -160209,9 +170257,9 @@ angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- @@ -160226,7 +170274,7 @@ angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) @@ -160235,14 +170283,14 @@ strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) - vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) @@ -160250,7 +170298,7 @@ angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) @@ -160258,7 +170306,7 @@ angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) @@ -160300,13 +170348,13 @@ strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) - torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -160338,7 +170386,7 @@ bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -160352,7 +170400,7 @@ electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) - angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) + angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -160413,7 +170461,7 @@ strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) @@ -160465,9 +170513,9 @@ electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) - angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) + angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -160693,9 +170741,9 @@ angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) @@ -160703,7 +170751,7 @@ torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -160735,13 +170783,13 @@ torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) @@ -160789,7 +170837,7 @@ angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) @@ -160895,29 +170943,29 @@ torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) @@ -160925,81 +170973,81 @@ angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) @@ -161013,17 +171061,17 @@ angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) @@ -161037,7 +171085,7 @@ angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients @@ -161183,8 +171231,3360 @@ strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) + vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) + electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) +18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) + bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) + angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) + strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) + torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) + oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) + vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) + electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) +19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) + bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) + angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) + strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) + bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) + angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) + strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) + bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) + angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) + strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) + bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) + angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) + strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) + bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) + angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) + strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) + bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) + angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) + strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 16 # gradients +ok 17 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) + bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) + bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) + angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) + strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) + bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) + angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) + strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) + bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) + bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) + bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) + bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) + bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) + bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) + bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) + bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) + bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) + bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) + bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) + bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) + bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) + oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) + vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) + bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) + bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) + bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) + bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) + bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) + bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) + angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) + strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) + torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) + oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) + vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) + bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) + bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) + bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) + bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) + bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) + bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) + oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) + vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) + bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) + bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) + bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) + angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) + strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) + torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) + oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) + vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) + bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) + bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) + bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) + bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) + bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) + bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) + angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) + strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) + torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) + oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) + bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) + bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) + bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) + bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) + strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) + torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) + oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) + bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) + angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) + strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) + torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) + oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) + bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) + bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) + bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) + bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) + bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) + bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) + angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) + strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) + torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) + oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) + bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) + bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) + strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) + torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) + oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) + bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) + bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) + strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) + torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) + oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) + bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) + angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) + strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) + torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) + oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) + bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) + angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) + strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) + oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) + bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) + strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) + torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) + oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) + bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) + bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) + bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) + angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) + strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) + torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) + oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) + bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) + angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) + strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) + torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) + oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) + bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) + angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) + strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) + torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) + oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 18 # gradients +ok 19 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) + bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) + angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) + strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) + torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) + oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) + vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) + electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) + 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) + bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) + angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) + strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) + torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) + oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) + vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) + electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) + 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) + bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) + angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) + strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) + torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) + oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) + vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) + electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) + 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) + bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) + angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) + strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) + torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) + oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) + vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) + electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) + 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) + bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) + angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) + strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) + torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) + oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) + vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) + electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) + 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) + bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) + angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) + strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) + torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) + oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) + vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) + electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) + 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) + bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) + angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) + strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) + torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) + oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) + vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) + electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) + 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) + bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) + angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) + strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) + torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) + oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) + vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) + electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) + 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) + bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) + angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) + strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) + torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) + oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) + vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) + electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) +10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) + bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) + angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) + strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) + torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) + oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) + vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) + electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) +11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) + bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) + angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) + strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) + torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) + vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) + electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) +12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) + bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) + angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) + strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) + torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) + oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) + vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) + electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) +13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) + bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) + angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) + strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) + torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) + oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) + vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) + electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) +14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) + bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) + angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) + strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) + torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) + vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) + electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) +15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) + bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) + angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) + strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) + torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) + vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) + electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) +16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) + bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) + angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) + strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) + bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) + angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) + strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) + torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) + bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) + angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) + strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) + torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) + bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) + angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) + strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) + torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) + bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) + angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) + strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) + bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) + angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) + strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) + torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) + bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) + angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) + strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) + torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) + bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) + angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) + strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) + torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) + bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) + angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) + strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) + torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 20 # gradients +ok 21 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) + bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) + angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) + strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) + torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) + electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) + 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) + bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) + angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) + strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) + torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) + bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) + angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) + strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) + torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) + bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) + angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) + strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) + torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) + oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) + vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) + electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) + 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) + bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) + angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) + strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) + torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) + oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) + vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) + electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) + 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) + bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) + angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) + strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) + torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) + oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) + vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) + electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) + 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) + bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) + angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) + strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) + torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) + oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) + vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) + electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) + 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) + bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) + angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) + strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) + torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) + bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) + angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) + strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) + torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) + bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) + angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) + strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) + torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) + bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) + angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) + strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) + torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) + bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) + angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) + strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) + torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) + bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) + angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) + strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) + torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) + bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) + angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) + strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) + torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) + bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) + angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) + strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) + torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) + bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) + angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) + strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) + torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) + bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) + angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) + strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) + torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) + bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) + angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) + strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) + torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) + bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) + angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) + strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) + torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) + bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) + angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) + strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) + torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) + bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) + angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) + strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) + torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) + bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) + angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) + strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) + torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) + bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) + angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) + strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) + torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) + bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) + angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) + strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) + torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) + bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) + angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) + strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) + torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) + bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) + angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) + strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) + torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) + oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) + vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) + electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) +27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) + bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) + angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) + strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) + torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) + bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) + angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) + strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) + torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) + electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) +29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) + bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) + angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) + strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) + torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) + bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) + angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) + strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) + torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) + bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) + angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) + strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) + torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) + bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) + angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) + strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) + torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) + bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) + angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) + strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) + torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) + bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) + angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) + strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) + torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) + bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) + angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) + strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) + torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) + bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) + angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) + strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) + torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) + bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) + angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) + strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) + torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) + bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) + angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) + strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) + torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) + bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) + angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) + strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) + torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) + oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) + vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) + electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) +40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) + bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) + angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) + strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) + torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) + bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) + angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) + strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) + torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) + bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) + angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) + strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) + torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) + bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) + angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) + strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) + torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) + bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) + angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) + strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) + torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) + bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) + angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) + strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) + torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) + bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) + angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) + strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) + torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) + bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) + angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) + strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) + torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) + bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) + angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) + strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) + torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) + bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) + angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) + strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) + torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) + bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) + angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) + strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) + torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) + bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) + angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) + strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) + torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) + bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) + angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) + strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) + torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) + bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) + angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) + strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) + torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) + bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) + angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) + strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) + torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) + bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) + angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) + strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) + torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) + bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) + angle ( 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-1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) + bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) + angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) + strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) + torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) + bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) + angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) + strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) + torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) + bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) + angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) + strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) + torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) + bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) + angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) + strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) + torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) + bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) + angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) + strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) + torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) + bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) + angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) + strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) + torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) + bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) + angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) + strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) + torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) + bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) + angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) + strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) + torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) + bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) + angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) + strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) + torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) + electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) +ok 22 # gradients +ok 23 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) + bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) + angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) + strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) + torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) + oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) + vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) + electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) + 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14) + bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) + angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) + strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) + torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) + oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) + vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) + electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) + 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) + bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) + angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) + strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) + torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) + oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) + vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) + electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) + 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) + bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) + angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) + strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) + torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) + oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) + vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) + electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) + 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) + bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) + angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) + strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) + torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) + oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) + vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) + electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) + 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) + bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) + angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) + strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) + torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) + oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) + vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) + electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) + 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01) + bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) + angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) + strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) + torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) + oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) + vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) + electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) + 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) + bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) + angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) + strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) + torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) + oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) + vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) + electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) + 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94) + bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) + angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) + strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) + torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) + oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) + vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) + electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) +10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05) + bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) + angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) + strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) + torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) + oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) + vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) + electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) +11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61) + bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) + angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) + strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) + torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) + oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) + vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) + electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) +12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) + bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) + angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) + strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) + torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) + oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) + vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) + electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) +13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45) + bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) + angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) + strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) + torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) + oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) + vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) + electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) +14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) + bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) + angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) + strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) + torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) + oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) + vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) + electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) +15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) + bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) + angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) + strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) + torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) + oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) + vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) + electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) +16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96) + bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) + angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) + strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) + torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) + oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) + vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) + electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) +17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25) + bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) + angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) + strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) + torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) + oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) + vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) + electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) +18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) + bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) + angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) + strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) + torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) + oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) + vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) + electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) +19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42) + bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) + angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) + strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) + torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) + oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) + vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) + electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) +20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95) + bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) + angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) + strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) + torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) + oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) + vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) + electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) +21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) + bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) + angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) + strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) + torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) + bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) + angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) + strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) + torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) + bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) + angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) + strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) + torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) + electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) +24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) + bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) + angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) + strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) + torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) + bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) + angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) + strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) + torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) + electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) +26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) + bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) + angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) + strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) + torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) + bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) + angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) + strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) + torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) + electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) +28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) + bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) + angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) + strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) + torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) + bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) + angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) + strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) + torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) + bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) + angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) + strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) + torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) + bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) + angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) + strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) + torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) + bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) + angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) + strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) + torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) + electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) +33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) + bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) + angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) + strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) + oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) + vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) + electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) +34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) + bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) + angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) + strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) + torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) + oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) + vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) + electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) +35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) + bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) + angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) + strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) + torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) + electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) +36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) + bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) + angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) + strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) + torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) + electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) +37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) + bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) + angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) + strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) + torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) + electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) +38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) + bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) + angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) + strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) + torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) + electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) +39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) + bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) + angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) + strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) + torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) + electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) +40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) + bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) + angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) + strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) + torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) + electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) +41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) + bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) + angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) + strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) + torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) + electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) +42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) + bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) + angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) + strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) + torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) + electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) +ok 24 # gradients +ok 25 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) + bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) + angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) + strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) + torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) + oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) + vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) + electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) + 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) + bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) + angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) + strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) + torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) + oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) + vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) + electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) + 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) + bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) + angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) + strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) + torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) + oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) + vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) + electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) + 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) + bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) + angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) + strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) + torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) + oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) + vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) + electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) + 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) + bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) + angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) + strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) + torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) + oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) + vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) + electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) + 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) + bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) + angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) + strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) + torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) + oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) + vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) + electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) + 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) + bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) + angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) + strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) + torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) + electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) + 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) + bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) + angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) + strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) + torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) + bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) + angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) + strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) + torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) + bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) + angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) + strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) + torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) + electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) +11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) + bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) + angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) + strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) + torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) + oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) + vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) + electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) +12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) + bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) + angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) + strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) + torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) + bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) + angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) + strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) + torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) + bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) + angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) + strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) + torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) + bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) + angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) + strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) + torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) + bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) + angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) + strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) + oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) + electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) +17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) + bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) + angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) + strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) + torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) + oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) + vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) + electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) +18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) + bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) + angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) + strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) + torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) + oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) + vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) + electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) +19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) + bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) + angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) + strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) + torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) + oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) + vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) + electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) +20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) + bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) + angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) + strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) + torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) + oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) + vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) + electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) +21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) + bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) + angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) + strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) + torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) + bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) + angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) + strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) + torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) + oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) + vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) + electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) +23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) + bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) + angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) + strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) + torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) + oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) + electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) +24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) + bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) + angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) + strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) + torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) + oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) + vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) + electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) +25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) + bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) + angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) + strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) + torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) + oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) + vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) + electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) +26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) + bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) + angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) + strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) + torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) + oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) + vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) + electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) +27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) + bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) + angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) + strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) + torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) + oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) + electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) +28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) + bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) + angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) + strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) + torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) + oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) + electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) +29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) + bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) + angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) + strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) + torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) + oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) + vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) + electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) +30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) + bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) + angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) + strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) + torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) + oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) + electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) +31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) + bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) + angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) + strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) + torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) + oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) + vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) + electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) +32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) + bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) + angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) + strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) + torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) + oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) + vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) + electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) +33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) + bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) + angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) + strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) + torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) + oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) + vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) + electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) +34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) + bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) + angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) + strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) + torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) + electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) +35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) + bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) + angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) + strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) + torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) + bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) + angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) + strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) + torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) + bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) + angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) + strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) + torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 26 # gradients +ok 27 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) + bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) + angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) + strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) + torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) + oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) + vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) + electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) + 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) + bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) + angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) + strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) + torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) + oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) + vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) + electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) + 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) + bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) + angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) + strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) + torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) + oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) + vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) + electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) + 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) + bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) + angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) + strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) + torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) + oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) + vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) + electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) + 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) + bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) + angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) + strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) + torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) + oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) + vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) + electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) + 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) + bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) + angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) + strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) + torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) + oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) + vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) + electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) + 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) + bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) + angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) + strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) + torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) + oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) + vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) + electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) + 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) + bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) + angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) + strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) + torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) + oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) + vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) + electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) + 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) + bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) + angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) + strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) + torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) + electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) + bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) + angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) + strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) + torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) + oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) + vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) + electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) + bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) + angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) + strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) + torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) + oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) + vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) + electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) + bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) + angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) + strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) + torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) + oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) + vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) + electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) + bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) + angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) + strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) + torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) + oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) + vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) + electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) + bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) + angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) + strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) + torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) + oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) + vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) + electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) + bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) + angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) + strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) + torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) + oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) + vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) + electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) + bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) + angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) + strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) + torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) + oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) + vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) + electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) + bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) + angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) + strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) + torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) + oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) + vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) + electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) +18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) + bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) + angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) + strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) + torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) + oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) + vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) + electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) +19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) + bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) + angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) + strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) + torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) + oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) + vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) + electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) +20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) + bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) + angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) + strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) + torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) + oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) + vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) + electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) +21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) + bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) + angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) + strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) + torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) + oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) + vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) + electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) +22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) + bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) + angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) + strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) + torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) + electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) +23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) + bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) + angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) + strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) + torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) + oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) + vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) + electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) +24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) + bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) + angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) + strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) + torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) + bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) + angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) + strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) + torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) + bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) + angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) + strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) + torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) + bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) + angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) + strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) + torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) + bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) + angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) + strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) + torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) + bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) + angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) + strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) + torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) + bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) + angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) + strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) + torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) + bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) + angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) + strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) + torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) + bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) + angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) + strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) + bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) + angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) + strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) + torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) + bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) + angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) + strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) + torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) + bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) + angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) + strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) + torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) + oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) + electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) + bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) + angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) + strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) + torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) + electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) + bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) + angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) + strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) + torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) + oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) + vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) + electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) + bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) + angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) + strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) + torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) + oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) + electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) + bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) + angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) + strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) + torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) + oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) + vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) + electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +ok 28 # gradients +ok 29 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) + bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) + angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) + strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) + torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) + bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) + angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) + strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) + torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) + bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) + angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) + strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) + torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) + oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) + vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) + electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) + 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) + bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) + angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) + strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) + torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) + bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) + angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) + strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) + torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) + oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) + vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) + electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) + 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) + bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) + angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) + strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) + torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) + oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) + vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) + electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) + 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) + bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) + angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) + strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) + torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) + oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) + vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) + electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) + 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) + bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) + angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) + strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) + torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) + oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) + vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) + electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) + 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) + bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) + angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) + strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) + torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) + oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) + vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) + electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) +10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) + bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) + angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) + strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) + torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) + oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) + vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) + electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) +11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) + bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) + angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) + strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) + torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) + oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) + vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) + electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) +12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) + bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) + angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) + strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) + torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) + bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) + angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) + strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) + torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) + oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) + vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) + electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) +14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) + bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) + angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) + strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) + torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) + oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) + vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) + electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) +15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) + bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) + angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) + strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) + torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) + oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) + vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) + electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) +16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) + bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) + angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) + strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) + torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) + bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) + angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) + strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) + torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) + bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) + angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) + strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) + torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) + bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) + angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) + strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) + torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) + bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) + angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) + strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) + torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) + bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) + angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) + strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) + torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) + bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) + angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) + strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) + torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) + bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) + angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) + strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) + torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) + bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) + angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) + strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) + torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) + bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) + angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) + strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) + torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) + oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) + vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) + electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) +26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) + bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) + angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) + strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) + torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) + oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) + vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) + electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) +27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) + bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) + angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) + strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) + torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) + oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) + vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) + electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) +28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) + bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) + angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) + strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) + torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) + oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) + vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) + electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) +29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) + bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) + angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) + strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) + torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) + bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) + angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) + strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) + torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) + bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) + angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) + strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) + torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) + bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) + angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) + strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) + torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) + bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) + angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) + strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) + torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) + electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) +ok 30 # gradients +ok 31 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) + bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) + angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) + strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) + torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) + oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) + vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) + electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) + 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) + bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) + angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) + strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) + torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) + oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) + vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) + electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) + 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) + bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) + angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) + strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) + torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) + bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) + angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) + strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) + torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) + bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) + angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) + strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) + torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) + bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) + angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) + strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) + torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) + oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) + vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) + electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) + 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) + bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) + angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) + strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) + torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) + oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) + vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) + electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) + 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) + bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) + angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) + strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) + torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) + oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) + vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) + electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) + 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) + bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) + angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) + strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) + torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) + oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) + vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) + electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) +10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) + bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) + angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) + strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) + torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) + oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) + vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) + electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) +11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) + bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) + angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) + strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) + torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) + oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) + vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) + electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) +12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) + bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) + angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) + strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) + torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) + bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) + angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) + strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) + torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) + electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) +14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) + bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) + angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) + strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) + torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) + oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) + vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) + electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) +15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) + bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) + angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) + strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) + torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) + bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) + angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) + strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) + torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) + oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) + vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) + electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) +17 ( 0.022, -0.029, -0.074) ( 0.027, -0.025, -0.069) ( 0.01, 0.01, 0.03) + bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) + angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) + strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) + torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) + electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) +18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) + bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) + angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) + strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) + torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) + oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) + vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) + electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) +19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) + bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) + angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) + strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) + torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) + bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) + angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) + strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) + torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 1.073, 0.070, -0.862) ( 0.111, -0.108, -0.067) (89.62, 1.25, 68.53) + bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) + angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) + strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) + torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) + oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) + vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) + electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) +22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) + bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) + angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) + strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) + torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) + bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) + angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) + strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) + torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) + oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) + vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) + electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) +24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) + bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) + angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) + strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) + torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) + bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) + angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) + strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) + torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) + bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) + angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) + strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) + torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) + bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) + angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) + strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) + torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) + bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) + angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) + strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) + torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) + bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) + angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) + strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) + torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) + bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) + angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) + strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) + torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) + electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) +31 ( -0.560, 0.014, 0.551) ( -0.085, 0.116, 0.170) (26.59, 0.14, 20.99) + bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) + angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) + strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) + torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) + oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) + vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) + electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) +ok 32 # gradients +ok 33 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) + bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) + angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) + strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) + torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) + vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) + electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) + 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) + bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) + angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) + strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) + torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) + oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) + vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) + electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) + 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) + bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) + angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) + strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) + torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) + oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) + vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) + electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) + 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) + bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) + angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) + strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) + oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) + vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) + bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) + angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) + strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) + torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) + oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) + vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) + electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) + 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) + bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) + angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) + strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) + torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) + oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) + vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) + electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) + 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) + bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) + angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) + strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) + torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) + bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) + angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) + strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) + torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) + oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) + vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) + electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) + 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) + bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) + angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) + strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) + torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) + electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) +10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) + bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) + angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) + strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) + electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) +11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) + bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) + angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) + strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) + torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) + electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) +12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) + bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) + angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) + strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) + torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) + oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) + vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) + electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) +13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) + bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) + angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) + strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) + torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) + vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) + electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) +14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) + bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) + angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) + strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) + torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) + electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) +15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) + bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) + angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) + strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) + torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) + oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) + vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) + electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) +16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) + bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) + angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) + strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) + electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) +17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) + bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) + angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) + strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) + torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) + oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) + vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) + electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) +18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) + bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) + angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) + strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) + torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) + oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) + vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) + electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) +19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) + bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) + angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) + strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) + torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) + oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) + electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) +20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) + bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) + angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) + strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) + torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) + electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) +21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) + bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) + angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) + strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) + torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) + electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) +22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) + bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) + angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) + strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) + torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) + bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) + angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) + strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) + torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) + bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) + angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) + strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) + torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) + bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) + angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) + strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) + torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) + bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) + angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) + strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) + torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) + bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) + angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) + strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) + torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 34 # gradients +ok 35 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) + bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) + angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) + strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) + torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) + electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) + 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) + bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) + angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) + strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) + torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) + electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) + 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) + bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) + angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) + strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) + torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) + electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) + 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) + bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) + angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) + strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) + torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) + electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) + 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) + bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) + angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) + strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) + torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) + electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) + 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) + bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) + angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) + strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) + torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) + electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) + 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) + bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) + angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) + strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) + torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) + electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) + 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) + bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) + angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) + strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) + torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) + oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) + vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) + electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) + 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) + bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) + angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) + strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) + torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) + electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) +10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) + bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) + angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) + strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) + torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) + electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) +11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) + bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) + angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) + strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) + torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) + oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) + vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) + electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) +12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) + bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) + angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) + strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) + torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) + oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) + vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) + electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) +13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) + bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) + angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) + strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) + torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) + oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) + vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) + electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) +14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) + bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) + angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) + strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) + torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) + oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) + vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) + electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) +15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) + bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) + angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) + strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) + torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) + oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) + vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) + electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) +16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) + bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) + angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) + strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) + torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) + oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) + vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) + electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) +17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) + bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) + angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) + strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) + torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) + oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) + vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) + electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) +18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) + bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) + angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) + strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) + torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) + electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) +19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) + bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) + angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) + strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) + torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) + bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) + angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) + strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) + torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) + oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) + vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) + electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) +21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) + bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) + angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) + strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) + torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) + oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) + vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) + electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) +22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) + bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) + angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) + strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) + torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) + oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) + vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) + electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) +23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) + bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) + angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) + strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) + torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) + oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) + vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) + electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) +24 (-10.794, 46.348, -6.929) (-10.714, 46.344, -7.100) ( 0.74, 0.01, 2.47) + bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) + angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) + strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) + torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) + oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) + vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) + electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) +25 ( 3.373, -52.861, 6.703) ( 3.261, -52.831, 7.013) ( 3.32, 0.06, 4.61) + bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) + angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) + strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) + torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) + oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) + vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) + electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) +26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) + bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) + angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) + strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) + torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) + oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) + vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) + electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) +27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) + bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) + angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) + strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) + torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) + oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) + vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) + electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) +28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) + bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) + angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) + strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) + torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) + oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) + vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) + electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) +29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) + bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) + angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) + strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) + torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) + oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) + vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) + electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) +30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) + bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) + angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) + strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) + torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) + oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) + vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) + electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) +31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) + bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) + angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) + strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) + torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) + oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) + vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) + electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) +32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) + bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) + angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) + strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) + torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) + bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) + angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) + strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) + torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) + bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) + angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) + strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) -224/229 Test #181: test_ffmmff94_3 ..................***Timeout 1500.24 sec +226/229 Test #181: test_ffmmff94_3 ..................***Timeout 1499.99 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- @@ -161263,7 +174663,7 @@ angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) @@ -161367,7 +174767,7 @@ angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) @@ -161383,23 +174783,23 @@ angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) @@ -161409,7 +174809,7 @@ torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) @@ -161417,29 +174817,29 @@ torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) @@ -161449,21 +174849,21 @@ torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) @@ -161529,8 +174929,8 @@ strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) - vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) @@ -161568,7 +174968,7 @@ angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients @@ -161649,7 +175049,7 @@ angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients @@ -161675,7 +175075,7 @@ strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) - vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) @@ -161690,7 +175090,7 @@ angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) @@ -161698,7 +175098,7 @@ angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) @@ -161746,7 +175146,7 @@ bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) - torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -161778,7 +175178,7 @@ bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) - torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -161786,7 +175186,7 @@ bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) - torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -161794,7 +175194,7 @@ bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -161853,7 +175253,7 @@ strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) @@ -161883,7 +175283,7 @@ bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) - torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -161891,7 +175291,7 @@ bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -161905,7 +175305,7 @@ electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) - angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) + angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -162040,7 +175440,7 @@ oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) -11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) +11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.66) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) @@ -162133,9 +175533,9 @@ angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) @@ -162143,7 +175543,7 @@ torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -162157,15 +175557,15 @@ angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) @@ -162173,15 +175573,15 @@ angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) @@ -162221,7 +175621,7 @@ angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) @@ -162333,17 +175733,17 @@ angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) @@ -162351,15 +175751,15 @@ torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) @@ -162367,21 +175767,21 @@ torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) @@ -162389,9 +175789,9 @@ angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) @@ -162399,7 +175799,7 @@ torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) @@ -162407,15 +175807,15 @@ torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) @@ -162423,29 +175823,29 @@ torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) @@ -162453,23 +175853,23 @@ angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) @@ -162477,7 +175877,7 @@ angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients @@ -162623,8 +176023,3270 @@ strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) + vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) + electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) +18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) + bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) + angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) + strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) + torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) + oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) + vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) + electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) +19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) + bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) + angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) + strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) + bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) + angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) + strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) + bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) + angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) + strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) + bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) + angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) + strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) + bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) + angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) + strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) + bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) + angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) + strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 16 # gradients +ok 17 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) + bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) + bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) + angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) + strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) + bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) + angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) + strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) + bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) + bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) + bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) + bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) + bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) + bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) + bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) + bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) + bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) + bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) + bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) + bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) + bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) + oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) + vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) + bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) + bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) + bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) + bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) + bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) + bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) + angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) + strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) + torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) + oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) + vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) + bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) + bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) + bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) + bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) + bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) + bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) + oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) + vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) + bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) + bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) + bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) + angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) + strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) + torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) + oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) + vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) + bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) + bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) + bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) + bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) + bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) + bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) + angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) + strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) + torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) + oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) + bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) + bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) + bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) + bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) + strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) + torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) + oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) + bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) + angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) + strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) + torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) + oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) + bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) + bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) + bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) + bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) + bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) + bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) + angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) + strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) + torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) + oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) + bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) + bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) + strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) + torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) + oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) + bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) + bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) + strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) + torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) + oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) + bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) + angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) + strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) + torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) + oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) + bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) + angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) + strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) + oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) + bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) + strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) + torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) + oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) + bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) + bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) + bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) + angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) + strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) + torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) + oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) + bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) + angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) + strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) + torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) + oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) + bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) + angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) + strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) + torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) + oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 18 # gradients +ok 19 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) + bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) + angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) + strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) + torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) + oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) + vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) + electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) + 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) + bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) + angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) + strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) + torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) + oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) + vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) + electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) + 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) + bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) + angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) + strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) + torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) + oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) + vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) + electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) + 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) + bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) + angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) + strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) + torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) + oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) + vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) + electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) + 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) + bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) + angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) + strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) + torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) + oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) + vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) + electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) + 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) + bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) + angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) + strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) + torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) + oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) + vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) + electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) + 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) + bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) + angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) + strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) + torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) + oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) + vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) + electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) + 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) + bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) + angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) + strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) + torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) + oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) + vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) + electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) + 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) + bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) + angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) + strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) + torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) + oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) + vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) + electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) +10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) + bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) + angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) + strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) + torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) + oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) + vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) + electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) +11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) + bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) + angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) + strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) + torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) + vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) + electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) +12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) + bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) + angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) + strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) + torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) + oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) + vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) + electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) +13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) + bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) + angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) + strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) + torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) + oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) + vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) + electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) +14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) + bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) + angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) + strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) + torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) + vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) + electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) +15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) + bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) + angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) + strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) + torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) + vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) + electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) +16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) + bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) + angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) + strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) + bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) + angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) + strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) + torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) + bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) + angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) + strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) + torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) + bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) + angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) + strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) + torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) + bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) + angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) + strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) + bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) + angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) + strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) + torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) + bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) + angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) + strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) + torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) + bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) + angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) + strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) + torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) + bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) + angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) + strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) + torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 20 # gradients +ok 21 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) + bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) + angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) + strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) + torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) + electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) + 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) + bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) + angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) + strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) + torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) + bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) + angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) + strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) + torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) + bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) + angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) + strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) + torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) + oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) + vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) + electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) + 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) + bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) + angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) + strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) + torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) + oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) + vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) + electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) + 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) + bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) + angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) + strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) + torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) + oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) + vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) + electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) + 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) + bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) + angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) + strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) + torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) + oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) + vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) + electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) + 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) + bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) + angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) + strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) + torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) + bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) + angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) + strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) + torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) + bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) + angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) + strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) + torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) + bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) + angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) + strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) + torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) + bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) + angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) + strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) + torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) + bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) + angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) + strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) + torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) + bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) + angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) + strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) + torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) + bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) + angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) + strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) + torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) + bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) + angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) + strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) + torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) + bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) + angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) + strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) + torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) + bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) + angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) + strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) + torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) + bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) + angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) + strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) + torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) + bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) + angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) + strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) + torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) + bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) + angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) + strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) + torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) + bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) + angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) + strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) + torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) + bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) + angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) + strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) + torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) + bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) + angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) + strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) + torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) + bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) + angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) + strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) + torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) + bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) + angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) + strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) + torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) + oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) + vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) + electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) +27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) + bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) + angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) + strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) + torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) + bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) + angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) + strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) + torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) + electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) +29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) + bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) + angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) + strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) + torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) + bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) + angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) + strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) + torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) + bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) + angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) + strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) + torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) + bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) + angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) + strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) + torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) + bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) + angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) + strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) + torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) + bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) + angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) + strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) + torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) + bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) + angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) + strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) + torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) + bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) + angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) + strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) + torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) + bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) + angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) + strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) + torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) + bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) + angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) + strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) + torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) + bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) + angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) + strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) + torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) + oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) + vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) + electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) +40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) + bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) + angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) + strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) + torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) + bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) + angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) + strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) + torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) + bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) + angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) + strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) + torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) + bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) + angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) + strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) + torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) + bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) + angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) + strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) + torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) + bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) + angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) + strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) + torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) + bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) + angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) + strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) + torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) + bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) + angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) + strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) + torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) + bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) + angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) + strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) + torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) + bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) + angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) + strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) + torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) + bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) + angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) + strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) + torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) + bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) + angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) + strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) + torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) + bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) + angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) + strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) + torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) + bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) + angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) + strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) + torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) + bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) + angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) + strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) + torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) + bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) + angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) + strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) + torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) + bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) + angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) + strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) + torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) + bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) + angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) + strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) + torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) + bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) + angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) + strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) + torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) + bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) + angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) + strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) + torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) + bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) + angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) + strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) + torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) + bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) + angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) + strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) + torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) + bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) + angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) + strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) + torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) + bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) + angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) + strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) + torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) + bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) + angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) + strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) + torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) + bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) + angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) + strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) + torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) + bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) + angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) + strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) + torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) + bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) + angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) + strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) + torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) + bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) + angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) + strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) + torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) + bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) + angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) + strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) + torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) + bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) + angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) + strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) + torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) + bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) + angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) + strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) + torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) + bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) + angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) + strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) + torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) + bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) + angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) + strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) + torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) + bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) + angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) + strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) + torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) + electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) +ok 22 # gradients +ok 23 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) + bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) + angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) + strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) + torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) + oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) + vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) + electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) + 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) + bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) + angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) + strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) + torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) + oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) + vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) + electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) + 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) + bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) + angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) + strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) + torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) + oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) + vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) + electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) + 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) + bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) + angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) + strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) + torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) + oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) + vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) + electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) + 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) + bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) + angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) + strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) + torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) + oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) + vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) + electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) + 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) + bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) + angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) + strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) + torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) + oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) + vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) + electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) + 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89) + bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) + angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) + strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) + torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) + oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45) + vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) + electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) + 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) + bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) + angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) + strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) + torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) + oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) + vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) + electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) + 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19) + bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) + angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) + strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) + torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) + oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) + vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) + electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) +10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44) + bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) + angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) + strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) + torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04) + oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) + vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) + electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) +11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17) + bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) + angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) + strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) + torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) + oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) + vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) + electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) +12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) + bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) + angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) + strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) + torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) + oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) + vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) + electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) +13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33) + bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) + angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) + strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) + torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06) + oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) + vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) + electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) +14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) + bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) + angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) + strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) + torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) + oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) + vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) + electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) +15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) + bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) + angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) + strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) + torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) + oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) + vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) + electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) +16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40) + bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) + angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) + strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) + torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) + oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) + vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) + electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) +17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53) + bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) + angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) + strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) + torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) + oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) + vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) + electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) +18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) + bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) + angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) + strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) + torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) + oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) + vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) + electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) +19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38) + bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) + angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) + strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) + torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) + oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) + vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) + electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) +20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28) + bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) + angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) + strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) + torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) + oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) + vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) + electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) +21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01) + bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) + angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) + strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) + torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) + bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) + angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) + strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) + torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) + bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) + angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) + strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) + torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) + electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) +24 ( 0.041, 0.038, -0.066) ( 0.041, 0.040, -0.065) ( 0.00, 0.01, 0.01) + bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) + angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) + strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) + torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) + bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) + angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) + strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) + torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) + electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) +26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) + bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) + angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) + strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) + torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) + bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) + angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) + strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) + torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) + electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) +28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) + bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) + angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) + strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) + torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) + bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) + angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) + strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) + torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) + bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) + angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) + strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) + torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) + bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) + angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) + strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) + torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) + bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) + angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) + strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) + torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) + electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) +33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) + bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) + angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) + strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) + oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) + vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) + electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) +34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) + bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) + angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) + strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) + torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) + oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) + vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) + electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) +35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) + bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) + angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) + strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) + torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) + electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) +36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) + bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) + angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) + strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) + torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) + electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) +37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) + bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) + angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) + strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) + torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) + electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) +38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) + bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) + angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) + strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) + torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) + electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) +39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) + bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) + angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) + strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) + torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) + electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) +40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) + bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) + angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) + strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) + torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) + electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) +41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) + bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) + angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) + strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) + torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) + electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) +42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) + bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) + angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) + strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) + torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) + electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) +ok 24 # gradients +ok 25 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) + bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) + angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) + strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) + torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) + oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) + vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) + electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) + 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) + bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) + angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) + strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) + torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) + oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) + vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) + electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) + 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) + bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) + angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) + strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) + torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) + oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) + vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) + electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) + 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) + bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) + angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) + strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) + torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) + oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) + vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) + electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) + 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) + bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) + angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) + strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) + torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) + oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) + vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) + electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) + 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) + bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) + angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) + strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) + torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) + oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) + vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) + electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) + 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) + bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) + angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) + strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) + torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) + electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) + 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) + bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) + angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) + strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) + torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) + bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) + angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) + strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) + torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) + bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) + angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) + strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) + torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) + electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) +11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) + bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) + angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) + strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) + torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) + oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) + vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) + electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) +12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) + bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) + angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) + strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) + torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) + bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) + angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) + strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) + torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) + bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) + angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) + strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) + torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) + bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) + angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) + strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) + torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) + bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) + angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) + strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) + oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) + electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) +17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) + bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) + angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) + strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) + torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) + oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) + vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) + electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) +18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) + bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) + angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) + strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) + torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) + oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) + vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) + electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) +19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) + bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) + angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) + strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) + torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) + oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) + vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) + electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) +20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) + bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) + angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) + strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) + torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) + oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) + vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) + electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) +21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) + bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) + angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) + strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) + torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) + bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) + angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) + strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) + torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) + oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) + vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) + electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) +23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) + bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) + angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) + strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) + torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) + oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) + electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) +24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) + bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) + angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) + strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) + torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) + oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) + vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) + electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) +25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) + bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) + angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) + strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) + torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) + oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) + vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) + electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) +26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) + bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) + angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) + strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) + torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) + oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) + vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) + electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) +27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) + bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) + angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) + strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) + torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) + oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) + electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) +28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) + bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) + angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) + strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) + torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) + oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) + electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) +29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) + bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) + angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) + strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) + torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) + oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) + vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) + electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) +30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) + bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) + angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) + strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) + torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) + oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) + electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) +31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) + bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) + angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) + strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) + torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) + oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) + vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) + electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) +32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) + bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) + angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) + strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) + torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) + oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) + vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) + electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) +33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) + bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) + angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) + strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) + torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) + oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) + vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) + electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) +34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) + bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) + angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) + strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) + torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) + electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) +35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) + bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) + angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) + strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) + torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) + bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) + angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) + strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) + torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) + bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) + angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) + strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) + torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 26 # gradients +ok 27 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) + bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) + angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) + strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) + torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) + oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) + vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) + electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) + 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) + bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) + angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) + strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) + torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) + oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) + vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) + electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) + 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) + bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) + angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) + strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) + torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) + oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) + vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) + electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) + 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) + bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) + angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) + strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) + torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) + oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) + vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) + electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) + 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) + bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) + angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) + strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) + torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) + oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) + vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) + electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) + 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) + bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) + angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) + strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) + torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) + oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) + vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) + electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) + 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) + bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) + angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) + strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) + torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) + oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) + vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) + electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) + 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) + bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) + angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) + strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) + torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) + oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) + vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) + electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) + 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) + bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) + angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) + strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) + torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) + electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) + bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) + angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) + strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) + torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) + oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) + vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) + electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) + bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) + angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) + strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) + torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) + oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) + vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) + electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) + bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) + angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) + strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) + torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) + oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) + vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) + electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) + bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) + angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) + strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) + torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) + oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) + vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) + electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) + bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) + angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) + strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) + torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) + oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) + vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) + electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) + bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) + angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) + strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) + torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) + oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) + vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) + electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) + bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) + angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) + strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) + torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) + oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) + vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) + electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) + bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) + angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) + strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) + torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) + oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) + vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) + electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) +18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) + bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) + angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) + strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) + torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) + oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) + vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) + electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) +19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) + bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) + angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) + strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) + torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) + oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) + vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) + electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) +20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) + bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) + angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) + strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) + torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) + oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) + vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) + electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) +21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) + bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) + angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) + strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) + torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) + oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) + vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) + electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) +22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) + bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) + angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) + strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) + torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) + electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) +23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) + bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) + angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) + strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) + torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) + oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) + vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) + electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) +24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) + bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) + angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) + strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) + torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) + bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) + angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) + strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) + torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) + bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) + angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) + strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) + torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) + bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) + angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) + strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) + torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) + bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) + angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) + strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) + torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) + bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) + angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) + strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) + torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) + bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) + angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) + strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) + torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) + bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) + angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) + strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) + torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) + bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) + angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) + strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) + bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) + angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) + strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) + torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) + bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) + angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) + strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) + torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) + bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) + angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) + strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) + torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) + oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) + electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) + bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) + angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) + strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) + torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) + electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) + bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) + angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) + strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) + torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) + oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) + vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) + electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) + bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) + angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) + strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) + torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) + oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) + electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) + bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) + angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) + strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) + torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) + oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) + vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) + electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +ok 28 # gradients +ok 29 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) + bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) + angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) + strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) + torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) + bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) + angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) + strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) + torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) + bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) + angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) + strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) + torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) + oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) + vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) + electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) + 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) + bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) + angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) + strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) + torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) + bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) + angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) + strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) + torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) + oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) + vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) + electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) + 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) + bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) + angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) + strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) + torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) + oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) + vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) + electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) + 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) + bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) + angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) + strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) + torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) + oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) + vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) + electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) + 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) + bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) + angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) + strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) + torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) + oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) + vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) + electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) + 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) + bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) + angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) + strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) + torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) + oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) + vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) + electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) +10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) + bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) + angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) + strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) + torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) + oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) + vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) + electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) +11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) + bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) + angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) + strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) + torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) + oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) + vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) + electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) +12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) + bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) + angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) + strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) + torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) + bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) + angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) + strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) + torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) + oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) + vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) + electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) +14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) + bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) + angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) + strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) + torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) + oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) + vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) + electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) +15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) + bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) + angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) + strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) + torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) + oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) + vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) + electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) +16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) + bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) + angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) + strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) + torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) + bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) + angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) + strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) + torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) + bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) + angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) + strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) + torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) + bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) + angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) + strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) + torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) + bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) + angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) + strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) + torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) + bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) + angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) + strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) + torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) + bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) + angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) + strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) + torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) + bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) + angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) + strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) + torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) + bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) + angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) + strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) + torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) + bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) + angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) + strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) + torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) + oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) + vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) + electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) +26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) + bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) + angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) + strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) + torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) + oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) + vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) + electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) +27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) + bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) + angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) + strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) + torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) + oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) + vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) + electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) +28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) + bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) + angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) + strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) + torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) + oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) + vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) + electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) +29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) + bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) + angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) + strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) + torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) + bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) + angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) + strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) + torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) + bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) + angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) + strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) + torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) + bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) + angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) + strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) + torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) + bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) + angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) + strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) + torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) + electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) +ok 30 # gradients +ok 31 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) + bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) + angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) + strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) + torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) + oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) + vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) + electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) + 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) + bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) + angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) + strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) + torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) + oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) + vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) + electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) + 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) + bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) + angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) + strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) + torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) + bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) + angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) + strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) + torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) + bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) + angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) + strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) + torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) + bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) + angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) + strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) + torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) + oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) + vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) + electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) + 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) + bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) + angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) + strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) + torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) + oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) + vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) + electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) + 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) + bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) + angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) + strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) + torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) + oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) + vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) + electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) + 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) + bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) + angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) + strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) + torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) + oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) + vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) + electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) +10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) + bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) + angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) + strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) + torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) + oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) + vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) + electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) +11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) + bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) + angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) + strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) + torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) + oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) + vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) + electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) +12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) + bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) + angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) + strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) + torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) + bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) + angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) + strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) + torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) + electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) +14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) + bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) + angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) + strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) + torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) + oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) + vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) + electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) +15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) + bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) + angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) + strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) + torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) + bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) + angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) + strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) + torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) + oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) + vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) + electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) +17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) + bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) + angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) + strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) + torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) + electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) +18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) + bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) + angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) + strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) + torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) + oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) + vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) + electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) +19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) + bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) + angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) + strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) + torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) + bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) + angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) + strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) + torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) + bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) + angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) + strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) + torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) + oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) + vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) + electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) +22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) + bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) + angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) + strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) + torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) + bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) + angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) + strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) + torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) + oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) + vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) + electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) +24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) + bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) + angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) + strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) + torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) + bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) + angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) + strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) + torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) + bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) + angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) + strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) + torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) + bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) + angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) + strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) + torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) + bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) + angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) + strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) + torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) + bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) + angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) + strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) + torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) + bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) + angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) + strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) + torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) + electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) +31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) + bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) + angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) + strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) + torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) + oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) + vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) + electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) +ok 32 # gradients +ok 33 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) + bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) + angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) + strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) + torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) + vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) + electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) + 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) + bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) + angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) + strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) + torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) + oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) + vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) + electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) + 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) + bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) + angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) + strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) + torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) + oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) + vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) + electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) + 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) + bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) + angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) + strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) + oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) + vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) + bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) + angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) + strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) + torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) + oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) + vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) + electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) + 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) + bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) + angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) + strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) + torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) + oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) + vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) + electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) + 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) + bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) + angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) + strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) + torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) + bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) + angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) + strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) + torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) + oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) + vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) + electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) + 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) + bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) + angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) + strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) + torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) + electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) +10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) + bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) + angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) + strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) + electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) +11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) + bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) + angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) + strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) + torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) + electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) +12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) + bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) + angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) + strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) + torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) + oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) + vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) + electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) +13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) + bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) + angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) + strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) + torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) + vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) + electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) +14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) + bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) + angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) + strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) + torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) + electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) +15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) + bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) + angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) + strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) + torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) + oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) + vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) + electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) +16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) + bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) + angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) + strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) + electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) +17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) + bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) + angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) + strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) + torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) + oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) + vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) + electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) +18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) + bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) + angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) + strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) + torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) + oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) + vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) + electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) +19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) + bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) + angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) + strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) + torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) + oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) + electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) +20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) + bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) + angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) + strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) + torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) + electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) +21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) + bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) + angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) + strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) + torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) + electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) +22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) + bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) + angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) + strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) + torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) + bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) + angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) + strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) + torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) + bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) + angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) + strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) + torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) + bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) + angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) + strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) + torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) + bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) + angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) + strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) + torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) + bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) + angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) + strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) + torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 34 # gradients +ok 35 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) + bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) + angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) + strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) + torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) + electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) + 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) + bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) + angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) + strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) + torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) + electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) + 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) + bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) + angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) + strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) + torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) + electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) + 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) + bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) + angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) + strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) + torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) + electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) + 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) + bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) + angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) + strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) + torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) + electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) + 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) + bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) + angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) + strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) + torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) + electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) + 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) + bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) + angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) + strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) + torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) + electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) + 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) + bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) + angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) + strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) + torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) + oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) + vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) + electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) + 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) + bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) + angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) + strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) + torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) + electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) +10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) + bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) + angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) + strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) + torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) + electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) +11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) + bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) + angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) + strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) + torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) + oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) + vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) + electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) +12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) + bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) + angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) + strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) + torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) + oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) + vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) + electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) +13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) + bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) + angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) + strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) + torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) + oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) + vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) + electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) +14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) + bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) + angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) + strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) + torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) + oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) + vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) + electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) +15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) + bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) + angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) + strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) + torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) + oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) + vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) + electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) +16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) + bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) + angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) + strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) + torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) + oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) + vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) + electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) +17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) + bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) + angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) + strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) + torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) + oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) + vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) + electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) +18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) + bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) + angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) + strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) + torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) + electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) +19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) + bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) + angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) + strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) + torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) + bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) + angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) + strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) + torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) + oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) + vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) + electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) +21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) + bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) + angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) + strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) + torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) + oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) + vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) + electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) +22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) + bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) + angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) + strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) + torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) + oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) + vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) + electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) +23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) + bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) -225/229 Test #183: test_ffmmff94_5 ..................***Timeout 1500.27 sec +227/229 Test #183: test_ffmmff94_5 ..................***Timeout 1500.00 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- @@ -162823,15 +179485,15 @@ angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) @@ -162839,49 +179501,49 @@ angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) @@ -162889,23 +179551,23 @@ torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -162969,7 +179631,7 @@ strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) - vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) @@ -163035,7 +179697,7 @@ torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) @@ -163073,7 +179735,7 @@ angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) @@ -163089,7 +179751,7 @@ angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients @@ -163106,7 +179768,7 @@ angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) @@ -163115,7 +179777,7 @@ strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) - vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) @@ -163138,7 +179800,7 @@ angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) @@ -163180,13 +179842,13 @@ strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) - torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -163218,7 +179880,7 @@ bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) - torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -163232,7 +179894,7 @@ electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) - angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) + angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -163293,7 +179955,7 @@ strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) @@ -163323,7 +179985,7 @@ bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) - torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -163331,7 +179993,7 @@ bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -163339,13 +180001,13 @@ bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) - torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) - angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) + angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -163575,13 +180237,13 @@ torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) @@ -163597,9 +180259,9 @@ angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) @@ -163613,9 +180275,9 @@ angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) @@ -163661,7 +180323,7 @@ angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) @@ -163669,7 +180331,7 @@ angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) @@ -163773,9 +180435,9 @@ angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) @@ -163783,31 +180445,31 @@ torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) @@ -163815,53 +180477,53 @@ torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) @@ -163869,33 +180531,33 @@ angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) @@ -163903,13 +180565,13 @@ torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) @@ -164063,23 +180725,3279 @@ strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) + vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) + electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) +18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) + bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) + angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) + strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) + torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) + oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) + vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) + electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) +19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) + bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) + angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) + strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) + bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) + angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) + strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) + bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) + angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) + strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) + bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) + angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) + strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) + bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) + angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) + strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) + bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) + angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) + strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 16 # gradients +ok 17 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) + bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) + bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) + angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) + strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) + bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) + angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) + strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) + bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) + bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) + bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) + bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) + bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) + angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) + strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) + torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) + oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) + bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) + bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) + bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) + bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) + bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) + bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) + bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) + bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) + oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) + vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) + bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) + bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) + bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) + bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) + bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) + angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) + strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) + torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) + bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) + angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) + strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) + torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) + oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) + vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) + bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) + bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) + bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) + bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) + angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) + strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) + torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) + oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) + bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) + bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) + oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) + vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) + bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) + bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) + bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) + angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) + strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) + torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) + oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) + vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) + bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) + bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) + bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) + angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) + strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) + bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) + bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) + bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) + angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) + strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) + torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) + oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) + bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) + bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) + angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) + strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) + torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) + oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) + bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) + bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) + strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) + torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) + oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) + bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) + angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) + strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) + torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) + oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) + bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) + bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) + bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) + bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) + bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) + bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) + angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) + strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) + torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) + oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) + bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) + angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) + strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) + torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) + bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) + strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) + torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) + oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) + bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) + angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) + strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) + torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) + oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) + bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) + strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) + torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) + oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) + bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) + angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) + strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) + torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) + oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) + bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) + angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) + strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) + oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) + bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) + strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) + torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) + oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) + bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) + angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) + strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) + torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) + oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) + vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) + bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) + angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) + strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) + torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) + oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) + bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) + angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) + strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) + torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) + oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) + bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) + angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) + strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) + torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) + oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) + vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) + bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) + angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) + strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) + torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) + oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 18 # gradients +ok 19 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) + bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) + angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) + strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) + torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) + oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) + vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) + electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) + 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) + bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) + angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) + strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) + torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) + oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) + vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) + electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) + 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) + bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) + angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) + strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) + torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) + oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) + vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) + electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) + 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) + bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) + angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) + strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) + torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) + oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) + vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) + electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) + 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) + bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) + angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) + strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) + torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) + oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) + vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) + electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) + 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) + bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) + angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) + strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) + torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) + oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) + vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) + electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) + 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) + bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) + angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) + strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) + torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) + oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) + vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) + electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) + 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) + bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) + angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) + strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) + torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) + oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) + vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) + electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) + 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) + bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) + angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) + strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) + torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) + oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) + vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) + electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) +10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) + bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) + angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) + strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) + torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) + oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) + vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) + electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) +11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) + bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) + angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) + strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) + torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) + vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) + electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) +12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) + bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) + angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) + strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) + torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) + oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) + vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) + electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) +13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) + bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) + angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) + strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) + torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) + oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) + vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) + electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) +14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) + bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) + angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) + strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) + torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) + vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) + electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) +15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) + bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) + angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) + strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) + torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) + vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) + electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) +16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) + bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) + angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) + strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) + bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) + angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) + strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) + torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) + bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) + angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) + strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) + torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) + bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) + angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) + strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) + torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) + bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) + angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) + strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) + bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) + angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) + strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) + torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) + bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) + angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) + strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) + torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) + bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) + angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) + strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) + torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) + bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) + angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) + strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) + torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 20 # gradients +ok 21 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) + bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) + angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) + strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) + torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) + electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) + 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) + bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) + angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) + strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) + torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) + bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) + angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) + strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) + torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) + bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) + angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) + strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) + torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) + oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) + vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) + electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) + 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) + bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) + angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) + strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) + torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) + oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) + vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) + electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) + 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) + bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) + angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) + strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) + torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) + oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) + vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) + electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) + 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) + bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) + angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) + strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) + torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) + oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) + vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) + electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) + 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) + bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) + angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) + strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) + torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) + bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) + angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) + strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) + torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) + bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) + angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) + strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) + torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) + bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) + angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) + strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) + torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) + bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) + angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) + strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) + torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) + bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) + angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) + strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) + torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) + bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) + angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) + strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) + torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) + bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) + angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) + strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) + torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) + bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) + angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) + strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) + torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) + bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) + angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) + strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) + torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) + bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) + angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) + strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) + torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) + bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) + angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) + strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) + torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) + bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) + angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) + strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) + torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) + bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) + angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) + strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) + torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) + bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) + angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) + strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) + torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) + bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) + angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) + strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) + torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) + bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) + angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) + strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) + torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) + bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) + angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) + strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) + torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) + bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) + angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) + strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) + torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) + oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) + vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) + electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) +27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) + bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) + angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) + strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) + torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) + bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) + angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) + strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) + torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) + electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) +29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) + bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) + angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) + strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) + torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) + bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) + angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) + strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) + torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) + bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) + angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) + strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) + torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) + bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) + angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) + strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) + torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) + bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) + angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) + strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) + torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) + bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) + angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) + strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) + torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) + bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) + angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) + strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) + torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) + bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) + angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) + strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) + torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) + bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) + angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) + strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) + torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) + bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) + angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) + strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) + torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) + bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) + angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) + strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) + torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) + oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) + vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) + electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) +40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) + bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) + angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) + strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) + torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) + bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) + angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) + strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) + torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) + bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) + angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) + strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) + torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) + bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) + angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) + strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) + torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) + bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) + angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) + strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) + torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) + bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) + angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) + strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) + torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) + bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) + angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) + strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) + torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) + bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) + angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) + strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) + torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) + bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) + angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) + strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) + torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) + bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) + angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) + strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) + torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) + bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) + angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) + strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) + torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) + bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) + angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) + strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) + torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) + bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) + angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) + strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) + torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) + bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) + angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) + strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) + torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) + bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) + angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) + strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) + torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) + bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) + angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) + strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) + torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) + bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) + angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) + strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) + torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) + bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) + angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) + strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) + torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) + bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) + angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) + strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) + torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) + bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) + angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) + strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) + torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) + bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) + angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) + strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) + torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) + bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) + angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) + strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) + torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) + bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) + angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) + strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) + torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) + bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) + angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) + strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) + torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) + bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) + angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) + strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) + torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) + bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) + angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) + strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) + torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) + bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) + angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) + strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) + torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) + bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) + angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) + strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) + torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) + bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) + angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) + strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) + torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) + bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) + angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) + strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) + torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) + bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) + angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) + strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) + torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) + bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) + angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) + strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) + torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) + bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) + angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) + strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) + torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) + bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) + angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) + strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) + torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25) + bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) + angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) + strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) + torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) + electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00) +ok 22 # gradients +ok 23 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) + bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) + angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) + strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) + torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) + oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) + vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) + electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) + 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) + bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) + angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) + strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) + torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) + oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) + vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) + electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) + 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) + bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) + angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) + strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) + torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) + oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) + vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) + electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) + 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) + bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) + angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) + strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) + torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) + oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) + vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) + electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) + 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) + bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) + angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) + strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) + torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) + oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) + vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) + electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) + 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) + bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) + angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) + strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) + torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) + oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) + vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) + electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) + 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) + bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) + angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) + strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) + torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) + oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) + vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) + electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) + 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) + bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) + angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) + strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) + torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) + oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) + vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) + electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) + 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) + bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) + angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) + strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) + torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) + oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) + vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) + electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) +10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) + bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) + angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) + strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) + torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) + oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) + vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) + electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) +11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) + bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) + angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) + strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) + torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) + oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) + vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) + electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) +12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) + bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) + angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) + strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) + torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) + oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) + vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) + electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) +13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) + bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) + angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) + strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) + torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) + oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) + vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) + electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) +14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) + bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) + angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) + strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) + torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) + oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) + vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) + electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) +15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) + bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) + angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) + strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) + torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) + oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) + vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) + electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) +16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) + bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) + angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) + strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) + torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) + oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) + vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) + electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) +17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) + bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) + angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) + strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) + torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) + oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) + vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) + electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) +18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) + bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) + angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) + strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) + torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) + oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) + vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) + electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) +19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) + bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) + angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) + strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) + torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) + oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) + vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) + electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) +20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) + bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) + angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) + strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) + torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) + oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) + vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) + electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) +21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) + bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) + angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) + strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) + torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) + bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) + angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) + strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) + torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) + bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) + angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) + strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) + torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) + electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) +24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) + bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) + angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) + strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) + torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) + bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) + angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) + strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) + torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) + electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) +26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) + bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) + angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) + strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) + torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) + bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) + angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) + strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) + torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) + electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) +28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) + bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) + angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) + strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) + torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) + bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) + angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) + strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) + torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) + bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) + angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) + strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) + torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) + bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) + angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) + strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) + torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) + bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) + angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) + strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) + torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) + electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) +33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) + bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) + angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) + strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) + oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) + vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) + electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) +34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) + bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) + angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) + strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) + torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) + oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) + vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) + electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) +35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) + bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) + angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) + strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) + torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) + electro ( 2.552, -2.816, 0.559) ( 2.552, -2.816, 0.559) ( 0.00, 0.00, 0.00) +36 ( -0.111, 1.138, 0.003) ( -0.104, 1.142, 0.008) ( 0.07, 0.35, 0.00) + bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) + angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) + strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) + torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) + electro ( 0.045, -0.389, -0.005) ( 0.045, -0.389, -0.005) ( 0.00, 0.00, 0.00) +37 ( -0.129, 0.971, 0.072) ( -0.124, 0.976, 0.078) ( 0.06, 0.47, 0.05) + bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) + angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) + strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) + torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) + electro ( 0.053, -0.310, -0.040) ( 0.053, -0.310, -0.040) ( 0.00, 0.00, 0.00) +38 ( 0.456, -0.099, 0.104) ( 0.457, -0.097, 0.106) ( 0.05, 0.01, 0.02) + bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) + angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) + strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) + torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) + electro ( -0.156, 0.039, -0.036) ( -0.156, 0.039, -0.036) ( 0.00, 0.00, 0.00) +39 ( 0.251, 0.090, -0.113) ( 0.254, 0.090, -0.111) ( 0.05, 0.01, 0.02) + bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) + angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) + strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) + torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) + electro ( -0.085, -0.032, 0.042) ( -0.085, -0.032, 0.042) ( 0.00, 0.00, 0.00) +40 ( -0.318, -0.258, -0.145) ( -0.317, -0.256, -0.144) ( 0.04, 0.05, 0.02) + bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) + angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) + strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) + torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) + electro ( 0.096, 0.073, 0.060) ( 0.096, 0.073, 0.060) ( 0.00, 0.00, 0.00) +41 ( -0.173, 0.248, -0.228) ( -0.172, 0.248, -0.225) ( 0.01, 0.01, 0.08) + bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) + angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) + strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) + torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) + electro ( 0.059, -0.086, 0.083) ( 0.059, -0.086, 0.083) ( 0.00, 0.00, 0.00) +42 ( -0.367, 0.133, 0.950) ( -0.366, 0.134, 0.953) ( 0.02, 0.01, 0.31) + bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) + angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) + strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) + torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) + electro ( 0.127, -0.042, -0.330) ( 0.127, -0.042, -0.330) ( 0.00, 0.00, 0.00) +ok 24 # gradients +ok 25 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) + bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) + angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) + strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) + torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) + oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) + vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) + electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) + 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) + bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) + angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) + strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) + torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) + oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) + vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) + electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) + 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) + bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) + angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) + strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) + torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) + oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) + vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) + electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) + 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) + bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) + angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) + strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) + torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) + oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) + vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) + electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) + 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) + bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) + angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) + strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) + torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) + oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) + vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) + electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) + 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) + bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) + angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) + strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) + torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) + oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) + vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) + electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) + 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) + bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) + angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) + strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) + torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) + electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) + 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) + bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) + angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) + strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) + torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) + bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) + angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) + strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) + torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) + bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) + angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) + strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) + torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) + electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) +11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) + bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) + angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) + strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) + torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) + oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) + vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) + electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) +12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) + bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) + angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) + strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) + torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) + bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) + angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) + strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) + torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) + bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) + angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) + strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) + torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) + bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) + angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) + strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) + torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) + bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) + angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) + strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) + oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) + electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) +17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) + bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) + angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) + strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) + torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) + oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) + vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) + electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) +18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) + bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) + angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) + strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) + torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) + oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) + vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) + electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) +19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) + bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) + angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) + strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) + torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) + oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) + vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) + electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) +20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) + bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) + angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) + strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) + torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) + oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) + vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) + electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) +21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) + bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) + angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) + strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) + torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) + bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) + angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) + strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) + torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) + oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) + vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) + electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) +23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) + bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) + angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) + strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) + torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) + oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) + electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) +24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) + bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) + angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) + strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) + torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) + oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) + vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) + electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) +25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) + bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) + angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) + strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) + torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) + oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) + vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) + electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) +26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) + bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) + angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) + strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) + torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) + oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) + vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) + electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) +27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) + bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) + angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) + strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) + torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) + oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) + electro ( -0.532, 0.139, -0.121) ( -0.532, 0.139, -0.121) ( 0.00, 0.00, 0.00) +28 ( 0.659, 0.029, -0.865) ( 0.660, 0.029, -0.863) ( 0.05, 0.00, 0.16) + bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) + angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) + strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) + torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) + oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) + electro ( -0.166, 0.148, 0.264) ( -0.166, 0.148, 0.264) ( 0.00, 0.00, 0.00) +29 ( 0.611, 0.630, 0.735) ( 0.594, 0.607, 0.737) ( 1.08, 1.46, 0.11) + bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) + angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) + strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) + torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) + oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) + vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) + electro ( -0.075, -0.024, -0.223) ( -0.075, -0.024, -0.223) ( 0.00, 0.00, 0.00) +30 ( -0.397, -0.419, 0.691) ( -0.398, -0.421, 0.695) ( 0.06, 0.10, 0.25) + bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) + angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) + strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) + torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) + oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) + electro ( 0.003, -0.015, -0.276) ( 0.003, -0.015, -0.276) ( 0.00, 0.00, 0.00) +31 ( -0.704, 0.375, 0.383) ( -0.707, 0.370, 0.384) ( 0.17, 0.17, 0.04) + bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) + angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) + strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) + torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) + oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) + vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) + electro ( 0.170, -0.118, -0.094) ( 0.170, -0.118, -0.094) ( 0.00, 0.00, 0.00) +32 ( 1.630, -4.947, 2.895) ( 1.690, -4.961, 2.864) ( 3.68, 0.29, 1.07) + bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) + angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) + strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) + torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) + oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) + vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) + electro ( -0.685, 1.480, -0.981) ( -0.685, 1.480, -0.981) ( 0.00, 0.00, 0.00) +33 ( 0.265, -3.628, 2.174) ( 0.299, -3.635, 2.159) ( 0.90, 0.18, 0.67) + bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) + angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) + strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) + torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) + oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) + vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) + electro ( -0.069, 1.237, -0.752) ( -0.069, 1.237, -0.752) ( 0.00, 0.00, 0.00) +34 ( -1.330, 1.205, -3.164) ( -1.324, 1.210, -3.159) ( 0.46, 0.42, 0.18) + bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) + angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) + strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) + torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) + electro ( 0.573, -0.371, 1.082) ( 0.573, -0.371, 1.082) ( 0.00, 0.00, 0.00) +35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) + bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) + angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) + strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) + torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) + bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) + angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) + strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) + torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) + bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) + angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) + strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) + torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 26 # gradients +ok 27 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) + bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) + angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) + strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) + torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) + oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) + vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) + electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) + 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) + bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) + angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) + strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) + torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) + oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) + vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) + electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) + 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) + bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) + angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) + strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) + torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) + oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) + vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) + electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) + 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) + bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) + angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) + strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) + torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) + oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) + vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) + electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) + 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) + bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) + angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) + strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) + torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) + oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) + vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) + electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) + 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) + bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) + angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) + strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) + torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) + oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) + vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) + electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) + 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) + bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) + angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) + strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) + torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) + oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) + vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) + electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) + 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) + bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) + angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) + strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) + torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) + oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) + vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) + electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) + 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) + bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) + angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) + strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) + torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) + electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) +10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) + bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) + angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) + strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) + torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) + oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) + vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) + electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) +11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) + bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) + angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) + strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) + torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) + oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) + vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) + electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) +12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) + bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) + angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) + strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) + torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) + oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) + vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) + electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) +13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) + bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) + angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) + strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) + torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) + oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) + vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) + electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) +14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) + bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) + angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) + strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) + torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) + oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) + vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) + electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) +15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) + bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) + angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) + strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) + torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) + oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) + vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) + electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) +16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) + bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) + angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) + strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) + torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) + oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) + vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) + electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) +17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) + bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) + angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) + strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) + torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) + oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) + vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) + electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) +18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) + bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) + angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) + strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) + torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) + oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) + vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) + electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) +19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) + bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) + angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) + strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) + torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) + oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) + vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) + electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) +20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) + bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) + angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) + strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) + torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) + oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) + vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) + electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) +21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) + bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) + angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) + strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) + torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) + oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) + vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) + electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) +22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) + bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) + angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) + strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) + torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) + electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) +23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) + bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) + angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) + strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) + torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) + oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) + vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) + electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) +24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) + bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) + angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) + strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) + torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) + bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) + angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) + strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) + torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) + bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) + angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) + strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) + torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) + bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) + angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) + strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) + torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) + bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) + angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) + strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) + torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) + bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) + angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) + strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) + torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) + bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) + angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) + strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) + torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) + bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) + angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) + strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) + torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) + bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) + angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) + strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) + torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) + bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) + angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) + strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) + torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) + bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) + angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) + strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) + torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) + bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) + angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) + strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) + torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) + oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) + vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) + electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) +36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) + bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) + angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) + strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) + torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) + electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) +37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) + bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) + angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) + strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) + torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) + oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) + vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) + electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) +38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) + bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) + angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) + strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) + torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) + oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) + vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) + electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) +39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) + bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) + angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) + strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) + torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) + oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) + vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) + electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) +ok 28 # gradients +ok 29 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) + bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) + angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) + strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) + torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) + bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) + angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) + strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) + torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) + bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) + angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) + strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) + torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) + oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) + vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) + electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) + 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) + bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) + angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) + strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) + torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) + bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) + angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) + strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) + torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) + oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) + vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) + electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) + 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) + bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) + angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) + strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) + torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) + oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) + vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) + electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) + 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) + bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) + angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) + strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) + torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) + oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) + vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) + electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) + 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) + bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) + angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) + strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) + torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) + oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) + vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) + electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) + 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) + bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) + angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) + strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) + torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) + oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) + vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) + electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) +10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) + bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) + angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) + strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) + torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) + oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) + vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) + electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) +11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) + bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) + angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) + strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) + torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) + oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) + vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) + electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) +12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) + bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) + angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) + strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) + torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) + bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) + angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) + strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) + torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) + oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) + vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) + electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) +14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) + bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) + angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) + strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) + torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) + oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) + vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) + electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) +15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) + bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) + angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) + strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) + torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) + oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) + vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) + electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) +16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) + bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) + angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) + strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) + torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) + bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) + angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) + strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) + torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) + bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) + angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) + strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) + torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) + bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) + angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) + strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) + torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) + bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) + angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) + strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) + torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) + bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) + angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) + strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) + torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) + bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) + angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) + strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) + torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) + bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) + angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) + strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) + torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) + bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) + angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) + strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) + torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) + bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) + angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) + strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) + torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) + oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) + vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) + electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) +26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) + bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) + angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) + strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) + torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) + oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) + vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) + electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) +27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) + bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) + angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) + strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) + torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) + oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) + vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) + electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) +28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) + bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) + angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) + strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) + torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) + oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) + vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) + electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) +29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) + bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) + angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) + strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) + torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) + bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) + angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) + strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) + torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) + bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) + angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) + strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) + torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) + bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) + angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) + strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) + torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) + bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) + angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) + strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) + torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) + electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) +ok 30 # gradients +ok 31 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) + bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) + angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) + strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) + torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) + oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) + vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) + electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) + 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) + bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) + angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) + strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) + torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) + oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) + vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) + electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) + 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) + bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) + angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) + strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) + torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) + bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) + angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) + strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) + torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) + bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) + angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) + strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) + torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) + bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) + angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) + strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) + torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) + oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) + vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) + electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) + 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) + bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) + angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) + strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) + torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) + oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) + vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) + electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) + 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) + bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) + angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) + strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) + torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) + oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) + vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) + electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) + 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) + bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) + angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) + strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) + torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) + oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) + vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) + electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) +10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) + bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) + angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) + strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) + torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) + oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) + vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) + electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) +11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) + bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) + angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) + strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) + torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) + oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) + vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) + electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) +12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) + bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) + angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) + strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) + torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) + bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) + angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) + strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) + torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) + electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) +14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) + bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) + angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) + strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) + torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) + oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) + vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) + electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) +15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) + bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) + angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) + strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) + torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) + bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) + angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) + strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) + torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) + oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) + vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) + electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) +17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) + bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) + angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) + strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) + torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) + electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) +18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) + bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) + angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) + strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) + torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) + oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) + vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) + electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) +19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) + bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) + angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) + strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) + torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) + bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) + angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) + strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) + torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) + bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) + angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) + strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) + torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) + oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) + vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) + electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) +22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) + bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) + angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) + strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) + torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) + bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) + angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) + strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) + torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) + oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) + vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) + electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) +24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) + bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) + angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) + strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) + torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) + bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) + angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) + strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) + torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) + bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) + angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) + strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) + torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) + bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) + angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) + strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) + torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) + bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) + angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) + strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) + torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) + bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) + angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) + strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) + torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) + bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) + angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) + strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) + torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) + electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) +31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) + bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) + angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) + strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) + torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) + oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) + vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) + electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) +ok 32 # gradients +ok 33 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) + bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) + angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) + strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) + torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) + vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) + electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) + 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) + bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) + angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) + strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) + torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) + oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) + vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) + electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) + 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) + bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) + angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) + strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) + torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) + oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) + vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) + electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) + 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) + bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) + angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) + strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) + oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) + vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) + bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) + angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) + strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) + torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) + oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) + vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) + electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) + 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) + bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) + angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) + strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) + torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) + oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) + vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) + electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) + 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) + bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) + angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) + strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) + torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) + bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) + angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) + strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) + torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) + oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) + vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) + electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) + 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) + bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) + angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) + strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) + torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) + electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) +10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) + bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) + angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) + strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) + electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) +11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) + bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) + angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) + strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) + torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) + vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) + electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) +12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) + bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) + angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) + strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) + torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) + oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) + vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) + electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) +13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) + bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) + angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) + strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) + torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) + vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) + electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) +14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) + bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) + angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) + strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) + torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) + electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) +15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) + bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) + angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) + strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) + torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) + oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) + vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) + electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) +16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) + bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) + angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) + strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) + electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) +17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) + bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) + angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) + strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) + torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) + oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) + vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) + electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) +18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) + bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) + angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) + strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) + torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) + oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) + vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) + electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) +19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) + bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) + angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) + strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) + torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) + oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) + vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) + electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) +20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) + bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) + angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) + strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) + torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) + electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) +21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) + bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) + angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) + strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) + torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) + vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) + electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) +22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) + bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) + angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) + strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) + torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) + bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) + angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) + strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) + torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) + bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) + angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) + strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) + torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) + bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) + angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) + strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) + torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) + bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) + angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) + strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) + torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) + bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) + angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) + strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) + torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +ok 34 # gradients +ok 35 # energy +---------------------------------------------------------------------------------------- + + VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr + + +ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +---------------------------------------------------------------------------------------- + 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) + bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) + angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) + strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) + torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) + electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) + 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) + bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) + angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) + strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) + torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) + electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) + 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) + bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) + angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) + strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) + torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) + electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) + 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) + bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) + angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) + strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) + torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) + electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) + 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) + bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) + angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) + strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) + torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) + electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) + 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) + bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) + angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) + strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) + torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) + electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) + 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) + bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) + angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) + strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) + torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) + electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) + 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) + bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) + angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) + strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) + torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) + oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) + vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) + electro ( -2.852, 1.333, -0.654) ( -2.852, 1.333, -0.654) ( 0.00, 0.00, 0.00) + 9 ( 8.282, -17.496, -4.338) ( 8.284, -17.494, -4.331) ( 0.02, 0.01, 0.14) + bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) + angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) + strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) + torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) + electro ( -0.854, -0.519, -2.230) ( -0.854, -0.519, -2.230) ( 0.00, 0.00, 0.00) +10 ( 12.548, 0.140, -14.985) ( 12.549, 0.147, -14.984) ( 0.01, 0.10, 0.01) + bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) + angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) + strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) + torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) + electro ( -0.689, -2.068, -1.261) ( -0.689, -2.068, -1.261) ( 0.00, 0.00, 0.00) +11 (-10.575, -8.846, -5.661) (-10.571, -8.813, -5.772) ( 0.03, 0.38, 1.96) + bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) + angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) + strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) + torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) + oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) + vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) + electro ( -0.021, -0.018, -0.016) ( -0.021, -0.018, -0.016) ( 0.00, 0.00, 0.00) +12 (-24.157, 0.640, -1.425) (-24.149, 0.633, -1.363) ( 0.03, 0.45, 4.37) + bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) + angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) + strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) + torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) + oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) + vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) + electro ( 0.966, -0.478, -0.270) ( 0.966, -0.478, -0.270) ( 0.00, 0.00, 0.00) +13 ( 9.671, -18.090, -9.125) ( 9.679, -18.096, -9.073) ( 0.08, 0.03, 0.57) + bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) + angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) + strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) + torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) + oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) + vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) + electro ( 0.455, -0.149, -0.044) ( 0.455, -0.149, -0.044) ( 0.00, 0.00, 0.00) +14 (-13.663, -2.396, 4.950) (-13.657, -2.371, 4.880) ( 0.04, 1.04, 1.41) + bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) + angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) + strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) + torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) + oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) + vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) + electro ( 0.030, 0.111, -0.061) ( 0.030, 0.111, -0.061) ( 0.00, 0.00, 0.00) +15 ( 13.797, -14.175, -4.609) ( 13.759, -14.176, -4.431) ( 0.28, 0.01, 3.87) + bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) + angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) + strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) + torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) + oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) + vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) + electro ( -0.432, 0.129, -0.052) ( -0.432, 0.129, -0.052) ( 0.00, 0.00, 0.00) +16 (-18.628, 20.328, 6.654) (-18.621, 20.351, 6.601) ( 0.04, 0.11, 0.80) + bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) + angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) + strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) + torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) + oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) + vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) + electro ( 0.588, -0.473, -0.110) ( 0.588, -0.473, -0.110) ( 0.00, 0.00, 0.00) +17 ( -6.589, 20.521, 5.019) ( -6.584, 20.520, 5.042) ( 0.08, 0.00, 0.45) + bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) + angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) + strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) + torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) + oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) + vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) + electro ( -0.048, 0.362, 0.971) ( -0.048, 0.362, 0.971) ( 0.00, 0.00, 0.00) +18 ( 4.901, -9.780, -7.635) ( 4.906, -9.775, -7.629) ( 0.12, 0.05, 0.07) + bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) + angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) + strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) + torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) + electro ( 0.296, -0.282, -0.155) ( 0.296, -0.282, -0.155) ( 0.00, 0.00, 0.00) +19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) + bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) + angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) + strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) + torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +20 (-13.410, 36.890, -6.616) (-13.231, 36.875, -7.066) ( 1.34, 0.04, 6.81) + bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) + angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) + strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) + torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) + oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) + vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) + electro ( 2.129, -0.052, 0.444) ( 2.129, -0.052, 0.444) ( 0.00, 0.00, 0.00) +21 (-27.162, 29.352, -13.784) (-27.190, 29.364, -13.696) ( 0.10, 0.04, 0.64) + bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) + angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) + strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) + torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) + oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) + vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) + electro ( 1.398, -1.371, 0.911) ( 1.398, -1.371, 0.911) ( 0.00, 0.00, 0.00) +22 ( 25.373, -3.530, 11.099) ( 25.354, -3.518, 11.172) ( 0.08, 0.35, 0.65) + bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) + angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) + strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) + torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) + oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) + vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) + electro ( 0.200, -0.470, 0.097) ( 0.200, -0.470, 0.097) ( 0.00, 0.00, 0.00) +23 (-25.753, -35.180, -7.611) (-25.763, -35.169, -7.561) ( 0.04, 0.03, 0.66) + bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) -226/229 Test #215: pytest_sym .......................***Timeout 1500.21 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu - -227/229 Test #218: pytest_distgeom ..................***Timeout 1500.15 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu - -228/229 Test #224: pybindtest__pybel ................***Timeout 1500.11 sec +228/229 Test #215: pytest_sym .......................***Timeout 1500.05 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -229/229 Test #229: pybindtest_roundtrip .............***Timeout 1500.21 sec +229/229 Test #218: pytest_distgeom ..................***Timeout 1500.04 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -95% tests passed, 11 tests failed out of 229 +96% tests passed, 9 tests failed out of 229 -Total Test time (real) = 1517.93 sec +Total Test time (real) = 1501.31 sec The following tests FAILED: 17 - test_builder_1 (Timeout) @@ -164091,12 +184009,10 @@ 183 - test_ffmmff94_5 (Timeout) 215 - pytest_sym (Timeout) 218 - pytest_distgeom (Timeout) - 224 - pybindtest__pybel (Timeout) - 229 - pybindtest_roundtrip (Timeout) Errors while running CTest make[2]: *** [Makefile:74: test] Error 8 make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -dh_auto_test: error: cd builddir && make -j20 test ARGS\+=--verbose ARGS\+=-j20 returned exit code 2 +dh_auto_test: error: cd builddir && make -j42 test ARGS\+=--verbose ARGS\+=-j42 returned exit code 2 make[1]: [debian/rules:54: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' create-stamp debian/debhelper-build-stamp @@ -164105,7 +184021,7 @@ debian/rules override_dh_auto_install make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_install - cd builddir && make -j20 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" + cd builddir && make -j42 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 preinstall @@ -164492,8 +184408,8 @@ dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dh_md5sums -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_builddeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir -dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb'. +dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-11_amd64.deb'. @@ -164501,9 +184417,9 @@ dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-11_all.deb'. dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-11_amd64.deb'. -dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-11_amd64.deb'. +dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-11_amd64.deb'. dpkg-genbuildinfo --build=binary -O../openbabel_3.1.1+dfsg-11_amd64.buildinfo dpkg-genchanges --build=binary -O../openbabel_3.1.1+dfsg-11_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -164511,12 +184427,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1450661/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/3974561 and its subdirectories -I: Current time: Sun Nov 24 21:05:37 -12 2024 -I: pbuilder-time-stamp: 1732525537 +I: removing directory /srv/workspace/pbuilder/1450661 and its subdirectories +I: Current time: Mon Dec 29 06:08:49 +14 2025 +I: pbuilder-time-stamp: 1766938129 Compressing the 2nd log... /var/lib/jenkins/userContent/reproducible/debian/logdiffs/unstable/amd64/openbabel_3.1.1+dfsg-11.diff: 87.8% -- replaced with /var/lib/jenkins/userContent/reproducible/debian/logdiffs/unstable/amd64/openbabel_3.1.1+dfsg-11.diff.gz b2/build.log: 87.8% -- replaced with stdout Compressing the 1st log... b1/build.log: 88.1% -- replaced with stdout Mon Nov 25 09:46:01 UTC 2024 I: diffoscope 283 will be used to compare the two builds: ++ date -u +%s + DIFFOSCOPE_STAMP=/var/log/reproducible-builds/diffoscope_stamp_openbabel_unstable_amd64_1732527961 + touch /var/log/reproducible-builds/diffoscope_stamp_openbabel_unstable_amd64_1732527961 + RESULT=0 + systemd-run '--description=diffoscope on openbabel/3.1.1+dfsg-11 in unstable/amd64' --slice=rb-build-diffoscope.slice -u rb-diffoscope-amd64_29-26421 '--property=SuccessExitStatus=1 124' --user --send-sighup --pipe --wait -E TMPDIR timeout 155m nice schroot --directory /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd --run-session -c jenkins-reproducible-unstable-diffoscope-85cb77ae-01a6-4c24-9741-f9cab18299aa -- sh -c 'export TMPDIR=/srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/dbd-tmp-9TztYp8 ; timeout 150m diffoscope --timeout 7200 --html /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/openbabel_3.1.1+dfsg-11.diffoscope.html --text /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/openbabel_3.1.1+dfsg-11.diffoscope.txt --json /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/openbabel_3.1.1+dfsg-11.diffoscope.json --profile=- /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b1/openbabel_3.1.1+dfsg-11_amd64.changes /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b2/openbabel_3.1.1+dfsg-11_amd64.changes' + false + set +x Running as unit: rb-diffoscope-amd64_29-26421.service # Profiling output for: /usr/bin/diffoscope --timeout 7200 --html /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/openbabel_3.1.1+dfsg-11.diffoscope.html --text /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/openbabel_3.1.1+dfsg-11.diffoscope.txt --json /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/openbabel_3.1.1+dfsg-11.diffoscope.json --profile=- /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b1/openbabel_3.1.1+dfsg-11_amd64.changes /srv/reproducible-results/rbuild-debian/r-b-build.NgmAM2jd/b2/openbabel_3.1.1+dfsg-11_amd64.changes ## command (total time: 0.000s) 0.000s 1 call cmp (internal) ## has_same_content_as (total time: 0.000s) 0.000s 1 call abc.DotChangesFile ## main (total time: 1.095s) 1.095s 2 calls outputs 0.000s 1 call cleanup ## recognizes (total time: 0.695s) 0.695s 12 calls diffoscope.comparators.binary.FilesystemFile ## specialize (total time: 0.000s) 0.000s 1 call specialize Finished with result: success Main processes terminated with: code=exited/status=0 Service runtime: 1.511s CPU time consumed: 1.511s _ _ _ ___ _ __ ___ _ __ | |__ __ _| |__ ___| | / _ \| '_ \ / _ \ '_ \| '_ \ / _` | '_ \ / _ \ | | (_) | |_) | __/ | | | |_) | (_| | |_) | __/ | \___/| .__/ \___|_| |_|_.__/ \__,_|_.__/ \___|_| |_| Mon Nov 25 09:46:03 UTC 2024 I: diffoscope 283 found no differences in the changes files, and a .buildinfo file also exists. Mon Nov 25 09:46:03 UTC 2024 I: openbabel from unstable built successfully and reproducibly on amd64. INSERT 0 1 INSERT 0 1 DELETE 1 [2024-11-25 09:46:03] INFO: Starting at 2024-11-25 09:46:03.648806 [2024-11-25 09:46:03] INFO: Generating the pages of 1 package(s) [2024-11-25 09:46:04] CRITICAL: https://tests.reproducible-builds.org/debian/unstable/amd64/openbabel didn't produce a buildlog, even though it has been built. [2024-11-25 09:46:04] ERROR: Either /var/lib/jenkins/userContent/reproducible/debian/logs/unstable/arm64/openbabel_3.1.1+dfsg-11.build2.log.gz or /var/lib/jenkins/userContent/reproducible/debian/logdiffs/unstable/arm64/openbabel_3.1.1+dfsg-11.diff.gz is missing [2024-11-25 09:46:04] ERROR: Either /var/lib/jenkins/userContent/reproducible/debian/logs/trixie/arm64/openbabel_3.1.1+dfsg-11.build2.log.gz or /var/lib/jenkins/userContent/reproducible/debian/logdiffs/trixie/arm64/openbabel_3.1.1+dfsg-11.diff.gz is missing [2024-11-25 09:46:04] INFO: Finished at 2024-11-25 09:46:04.400096, took: 0:00:00.751296 Mon Nov 25 09:46:04 UTC 2024 - successfully updated the database and updated https://tests.reproducible-builds.org/debian/rb-pkg/unstable/amd64/openbabel.html Mon Nov 25 09:46:04 UTC 2024 I: Submitting .buildinfo files to external archives: Mon Nov 25 09:46:04 UTC 2024 I: Submitting 28K b1/openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc https://buildinfo.debian.net/71bbff7bf08910dab3a4e41e0a464882799d3cc8/openbabel_3.1.1+dfsg-11_all Mon Nov 25 09:46:05 UTC 2024 I: Submitting 28K b2/openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc https://buildinfo.debian.net/d46166a7844b748a4f548b38b7237f3aaca86685/openbabel_3.1.1+dfsg-11_all Mon Nov 25 09:46:06 UTC 2024 I: Done submitting .buildinfo files to http://buildinfo.debian.net/api/submit. Mon Nov 25 09:46:06 UTC 2024 I: Done submitting .buildinfo files. Mon Nov 25 09:46:06 UTC 2024 I: Removing signed openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc files: removed './b1/openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc' removed './b2/openbabel_3.1.1+dfsg-11_amd64.buildinfo.asc' 1732527966 amd64 unstable openbabel Starting cleanup. /var/lib/jenkins/userContent/reproducible/debian/rbuild/unstable/amd64/openbabel_3.1.1+dfsg-11.rbuild.log: 88.0% -- replaced with /var/lib/jenkins/userContent/reproducible/debian/rbuild/unstable/amd64/openbabel_3.1.1+dfsg-11.rbuild.log.gz [2024-11-25 09:46:07] INFO: Starting at 2024-11-25 09:46:07.541293 [2024-11-25 09:46:07] INFO: Generating the pages of 1 package(s) [2024-11-25 09:46:07] ERROR: Either /var/lib/jenkins/userContent/reproducible/debian/logs/unstable/arm64/openbabel_3.1.1+dfsg-11.build2.log.gz or /var/lib/jenkins/userContent/reproducible/debian/logdiffs/unstable/arm64/openbabel_3.1.1+dfsg-11.diff.gz is missing [2024-11-25 09:46:08] ERROR: Either /var/lib/jenkins/userContent/reproducible/debian/logs/trixie/arm64/openbabel_3.1.1+dfsg-11.build2.log.gz or /var/lib/jenkins/userContent/reproducible/debian/logdiffs/trixie/arm64/openbabel_3.1.1+dfsg-11.diff.gz is missing [2024-11-25 09:46:08] INFO: Finished at 2024-11-25 09:46:08.129765, took: 0:00:00.588478 All cleanup done. Mon Nov 25 09:46:08 UTC 2024 - total duration: 1h 39m 7s. Mon Nov 25 09:46:08 UTC 2024 - reproducible_build.sh stopped running as /tmp/jenkins-script-2kRzEqSD, removing. Finished with result: success Main processes terminated with: code=exited/status=0 Service runtime: 1h 39min 11.888s CPU time consumed: 22.092s